============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 6 0.840 -18.838 4.522 21.460 -99.200 -91.000 PHE 8 1.000 -9.343 10.776 24.101 -99.200 -91.000 HIS 14 0.900 -15.039 0.437 18.316 -99.200 -91.000 PHE 31 1.000 -13.814 3.429 0.026 -99.200 -91.000 PHE 36 1.000 -14.493 9.395 -4.534 -99.200 -91.000 PHE 38 1.000 -20.427 12.851 -10.085 -99.200 -91.000 PHE 48 1.000 -17.843 18.654 -8.762 -99.200 -91.000 TYR 55 0.840 -22.178 9.458 5.129 -99.200 -91.000 TYR 57 0.840 -18.214 9.031 1.039 -99.200 -91.000 HIS 104 0.900 0.088 41.544 14.183 -99.200 -91.000 TYR 112 0.840 8.678 21.848 12.412 -99.200 -91.000 HIS 116 0.900 10.560 31.946 14.552 -99.200 -91.000 PHE 118 1.000 3.069 30.116 6.461 -99.200 -91.000 HIS 121 0.900 12.757 34.450 6.842 -99.200 -91.000 PHE 126 1.000 2.650 34.430 -0.022 -99.200 -91.000 PHE 132 1.000 7.602 34.873 14.611 -99.200 -91.000 TYR 153 0.840 0.883 28.359 15.085 -99.200 -91.000 HIS 175 0.900 -11.638 32.862 22.012 -99.200 -91.000 PHE 187 1.000 6.721 18.580 19.484 -99.200 -91.000 TYR 191 0.840 -4.173 8.681 26.416 -99.200 -91.000 HIS 205 0.900 -2.971 17.107 16.951 -99.200 -91.000 TYR 209 0.840 4.297 11.525 20.858 -99.200 -91.000 HIS 213 0.900 2.386 2.510 14.387 -99.200 -91.000 PHE 227 1.000 -10.399 26.882 9.994 -99.200 -91.000 PHE 233 1.000 -16.073 21.642 0.337 -99.200 -91.000 PHE 247 1.000 -0.502 2.925 1.973 -99.200 -91.000 TRP 250 1.040 -6.290 1.399 5.745 -99.200 -91.000 TRP6 250 1.020 -4.425 -0.059 5.895 -99.200 -91.000 HIS 266 0.900 5.692 6.852 22.611 -99.200 -91.000 PHE 276 1.000 20.109 7.513 33.712 -99.200 -91.000 HIS 280 0.900 24.839 10.602 34.631 -99.200 -91.000 TYR 287 0.840 15.831 22.430 29.973 -99.200 -91.000 TYR 288 0.840 8.768 14.036 31.084 -99.200 -91.000 HIS 294 0.900 8.179 22.391 32.908 -99.200 -91.000 TYR 297 0.840 4.570 18.949 38.966 -99.200 -91.000 PHE 313 1.000 19.779 14.337 27.715 -99.200 -91.000 HIS 347 0.900 24.640 18.552 20.562 -99.200 -91.000 HIS 353 0.900 18.650 24.589 14.782 -99.200 -91.000 HIS 389 0.900 28.031 2.588 25.916 -99.200 -91.000 PHE 396 1.000 37.484 8.466 31.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y4iA1 SER 2 HA 0.03 -0.05 0.15 -0.75 4.49 3.86 1y4iA1 SER 2 HB2 0.08 -0.00 0.02 -0.04 3.95 4.01 1y4iA1 SER 2 HB3 0.20 0.02 -0.10 -0.04 3.93 4.01 1y4iA1 ASP 3 H -0.05 0.12 0.08 -0.55 8.40 8.00 1y4iA1 ASP 3 HA -0.10 0.19 0.62 -0.75 4.63 4.59 1y4iA1 ASP 3 HB2 -0.05 0.05 0.04 -0.04 2.71 2.71 1y4iA1 ASP 3 HB3 -0.10 -0.03 0.09 -0.04 2.70 2.62 1y4iA1 CYS 4 H -0.20 0.23 0.19 -0.55 8.50 8.18 1y4iA1 CYS 4 HA -0.96 0.09 0.29 -0.75 4.58 3.25 1y4iA1 CYS 4 HB2 -0.12 0.02 0.06 -0.04 2.97 2.88 1y4iA1 CYS 4 HB3 -0.12 0.02 0.09 -0.04 2.97 2.92 1y4iA1 ARG 5 H -0.18 0.02 -0.37 -0.55 8.46 7.38 1y4iA1 ARG 5 HA -0.08 0.17 0.32 -0.75 4.34 3.99 1y4iA1 ARG 5 HB2 -0.06 -0.05 0.02 -0.04 1.90 1.77 1y4iA1 ARG 5 HB3 -0.03 0.07 0.10 -0.04 1.80 1.89 1y4iA1 ARG 5 HG2 -0.04 0.05 -0.03 -0.04 1.67 1.61 1y4iA1 ARG 5 HG3 -0.06 -0.10 0.01 -0.04 1.67 1.48 1y4iA1 ARG 5 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 1y4iA1 ARG 5 HD3 -0.01 0.07 -0.01 -0.04 3.22 3.23 1y4iA1 THR 6 H -0.27 0.46 -0.41 -0.55 8.28 7.51 1y4iA1 THR 6 HA -0.01 0.14 0.57 -0.75 4.39 4.34 1y4iA1 THR 6 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 1y4iA1 THR 6 HG23 -0.04 -0.03 -0.02 -0.04 1.22 1.08 1y4iA1 TYR 7 H -0.15 0.29 -0.15 -0.55 8.29 7.73 1y4iA1 TYR 7 HA 0.02 0.02 0.43 -0.75 4.56 4.27 1y4iA1 TYR 7 HB2 0.01 0.10 -0.10 -0.04 3.06 3.04 1y4iA1 TYR 7 HB3 0.02 -0.15 0.05 -0.04 2.98 2.86 1y4iA1 TYR 7 HD2 0.01 -0.01 -0.20 -0.04 7.15 6.91 1y4iA1 TYR 7 HE2 -0.02 0.00 -0.16 -0.04 6.85 6.64 1y4iA1 GLY 8 H 0.14 0.04 0.15 -0.55 8.43 8.21 1y4iA1 GLY 8 HA2 0.14 0.19 0.52 -0.51 4.01 4.34 1y4iA1 GLY 8 HA3 0.12 -0.04 0.36 -0.51 4.01 3.94 1y4iA1 PHE 9 H 0.25 0.17 0.17 -0.55 8.34 8.38 1y4iA1 PHE 9 HA 0.08 0.21 0.11 -0.75 4.62 4.26 1y4iA1 PHE 9 HB2 0.02 0.06 0.14 -0.04 3.15 3.33 1y4iA1 PHE 9 HB3 0.07 -0.04 0.08 -0.04 3.06 3.14 1y4iA1 PHE 9 HD2 0.15 -0.02 -0.08 -0.04 7.28 7.29 1y4iA1 PHE 9 HE2 0.14 0.09 -0.04 -0.04 7.38 7.54 1y4iA1 PHE 9 HZ 0.07 -0.04 -0.18 -0.04 7.32 7.12 1y4iA1 ASN 10 H 0.20 0.06 -0.06 -0.55 8.53 8.18 1y4iA1 ASN 10 HA 0.11 0.09 0.47 -0.75 4.76 4.68 1y4iA1 ASN 10 HB2 0.10 -0.05 0.08 -0.04 2.88 2.98 1y4iA1 ASN 10 HB3 0.07 0.06 0.01 -0.04 2.79 2.89 1y4iA1 ASN 10 HD21 0.23 0.08 0.02 -0.04 7.03 7.31 1y4iA1 ASN 10 HD22 0.16 -0.05 0.05 -0.04 7.74 7.86 1y4iA1 THR 11 H 0.08 0.00 -0.29 -0.55 8.28 7.53 1y4iA1 THR 11 HA 0.09 0.06 0.46 -0.75 4.39 4.25 1y4iA1 THR 11 HB 0.13 0.19 0.01 -0.04 4.32 4.61 1y4iA1 THR 11 HG23 -0.23 0.01 -0.07 -0.04 1.22 0.89 1y4iA1 GLN 12 H 0.06 0.52 -0.23 -0.55 8.47 8.28 1y4iA1 GLN 12 HA 0.13 -0.03 0.55 -0.75 4.36 4.25 1y4iA1 GLN 12 HB2 -0.30 0.08 0.08 -0.04 2.15 1.97 1y4iA1 GLN 12 HB3 -0.20 -0.03 -0.12 -0.04 2.02 1.63 1y4iA1 GLN 12 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.30 1y4iA1 GLN 12 HG3 0.09 -0.01 -0.10 -0.04 2.39 2.33 1y4iA1 GLN 12 HE21 0.06 0.00 -0.04 -0.04 6.97 6.95 1y4iA1 GLN 12 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 1y4iA1 ILE 13 H -0.21 0.58 -0.03 -0.55 8.25 8.03 1y4iA1 ILE 13 HA -0.15 0.01 0.45 -0.75 4.18 3.74 1y4iA1 ILE 13 HB -0.05 0.06 0.26 -0.04 1.89 2.12 1y4iA1 ILE 13 HG12 -0.12 -0.01 0.05 -0.04 1.49 1.36 1y4iA1 ILE 13 HG13 -0.40 0.25 0.10 -0.04 1.21 1.11 1y4iA1 ILE 13 HG23 -0.06 -0.03 -0.03 -0.04 0.93 0.77 1y4iA1 ILE 13 HD13 0.25 -0.09 -0.02 -0.04 0.88 0.98 1y4iA1 VAL 14 H -0.05 0.38 -0.19 -0.55 8.24 7.83 1y4iA1 VAL 14 HA -0.15 0.06 0.47 -0.75 4.13 3.76 1y4iA1 VAL 14 HB -0.14 0.02 0.16 -0.04 2.12 2.11 1y4iA1 VAL 14 HG13 -0.44 -0.03 -0.06 -0.04 0.97 0.41 1y4iA1 VAL 14 HG23 -0.07 0.03 0.09 -0.04 0.95 0.96 1y4iA1 HIS 15 H 0.05 0.36 -0.06 -0.55 8.41 8.21 1y4iA1 HIS 15 HA 0.03 0.17 0.65 -0.75 4.63 4.73 1y4iA1 HIS 15 HB2 0.20 0.06 0.05 -0.04 3.26 3.53 1y4iA1 HIS 15 HB3 0.17 -0.04 -0.02 -0.04 3.20 3.27 1y4iA1 HIS 15 HD2 -0.07 0.02 0.06 -0.04 6.97 6.94 1y4iA1 HIS 15 HE1 -0.02 -0.04 -0.05 -0.04 7.75 7.60 1y4iA1 ALA 16 H 0.07 0.57 0.17 -0.55 8.40 8.67 1y4iA1 ALA 16 HA 0.06 -0.11 0.40 -0.75 4.34 3.93 1y4iA1 ALA 16 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1y4iA1 GLY 17 H 0.04 0.04 0.17 -0.55 8.43 8.13 1y4iA1 GLY 17 HA2 0.05 -0.08 0.34 -0.51 4.01 3.82 1y4iA1 GLY 17 HA3 0.03 0.12 0.45 -0.51 4.01 4.11 1y4iA1 GLN 18 H 0.08 0.59 -0.26 -0.55 8.47 8.33 1y4iA1 GLN 18 HA 0.07 0.08 1.04 -0.75 4.36 4.79 1y4iA1 GLN 18 HB2 0.04 0.16 0.01 -0.04 2.15 2.32 1y4iA1 GLN 18 HB3 0.05 -0.04 -0.00 -0.04 2.02 1.98 1y4iA1 GLN 18 HG2 0.04 -0.11 -0.06 -0.04 2.40 2.23 1y4iA1 GLN 18 HG3 0.02 0.08 -0.34 -0.04 2.39 2.11 1y4iA1 GLN 18 HE21 -0.10 -0.02 -0.05 -0.04 6.97 6.77 1y4iA1 GLN 18 HE22 0.00 -0.12 0.01 -0.04 7.69 7.54 1y4iA1 GLN 19 H 0.08 0.23 0.18 -0.55 8.47 8.42 1y4iA1 GLN 19 HA 0.10 0.13 0.43 -0.75 4.36 4.27 1y4iA1 GLN 19 HB2 0.07 0.05 0.07 -0.04 2.15 2.30 1y4iA1 GLN 19 HB3 0.08 0.03 0.04 -0.04 2.02 2.13 1y4iA1 GLN 19 HG2 0.08 -0.06 -0.14 -0.04 2.40 2.24 1y4iA1 GLN 19 HG3 0.06 0.02 -0.13 -0.04 2.39 2.30 1y4iA1 GLN 19 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.87 1y4iA1 GLN 19 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 1y4iA1 PRO 20 HA 0.06 0.29 0.51 -0.51 4.44 4.79 1y4iA1 PRO 20 HB2 0.04 -0.04 -0.09 -0.04 2.28 2.15 1y4iA1 PRO 20 HB3 0.04 0.12 -0.11 -0.04 2.02 2.04 1y4iA1 PRO 20 HG2 0.05 -0.01 0.04 -0.04 2.03 2.06 1y4iA1 PRO 20 HG3 0.06 0.03 0.03 -0.04 2.03 2.12 1y4iA1 PRO 20 HD2 0.06 0.07 0.17 -0.04 3.68 3.94 1y4iA1 PRO 20 HD3 0.09 0.15 0.11 -0.04 3.65 3.95 1y4iA1 ASP 21 H 0.06 0.64 0.10 -0.55 8.40 8.65 1y4iA1 ASP 21 HA 0.07 0.14 0.47 -0.75 4.63 4.55 1y4iA1 ASP 21 HB2 0.07 0.18 0.16 -0.04 2.71 3.07 1y4iA1 ASP 21 HB3 0.04 -0.22 0.17 -0.04 2.70 2.65 1y4iA1 PRO 22 HA 0.03 0.16 0.38 -0.51 4.44 4.49 1y4iA1 PRO 22 HB2 0.02 -0.04 0.04 -0.04 2.28 2.26 1y4iA1 PRO 22 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1y4iA1 PRO 22 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1y4iA1 PRO 22 HG3 0.01 0.15 0.09 -0.04 2.03 2.24 1y4iA1 PRO 22 HD2 0.04 -0.02 0.22 -0.04 3.68 3.89 1y4iA1 PRO 22 HD3 0.04 0.26 0.25 -0.04 3.65 4.16 1y4iA1 SER 23 H 0.04 0.08 -0.10 -0.55 8.46 7.93 1y4iA1 SER 23 HA 0.02 0.18 0.50 -0.75 4.49 4.44 1y4iA1 SER 23 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 1y4iA1 SER 23 HB3 0.04 -0.02 0.06 -0.04 3.93 3.97 1y4iA1 THR 24 H 0.03 0.00 -0.31 -0.55 8.28 7.45 1y4iA1 THR 24 HA 0.01 0.29 0.99 -0.75 4.39 4.92 1y4iA1 THR 24 HB -0.00 0.04 0.04 -0.04 4.32 4.36 1y4iA1 THR 24 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.03 1y4iA1 GLY 25 H 0.03 0.56 -0.01 -0.55 8.43 8.46 1y4iA1 GLY 25 HA2 0.03 0.11 0.21 -0.51 4.01 3.86 1y4iA1 GLY 25 HA3 0.02 0.08 0.48 -0.51 4.01 4.08 1y4iA1 ALA 26 H 0.02 -0.06 -0.39 -0.55 8.40 7.42 1y4iA1 ALA 26 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 1y4iA1 ALA 26 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1y4iA1 LEU 27 H 0.04 0.04 0.21 -0.55 8.37 8.10 1y4iA1 LEU 27 HA 0.05 0.11 0.43 -0.75 4.35 4.18 1y4iA1 LEU 27 HB2 0.03 0.05 0.13 -0.04 1.64 1.81 1y4iA1 LEU 27 HB3 0.04 -0.10 0.16 -0.04 1.64 1.70 1y4iA1 LEU 27 HG 0.03 0.01 -0.22 -0.04 1.64 1.42 1y4iA1 LEU 27 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 1y4iA1 LEU 27 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1y4iA1 SER 28 H 0.07 -0.04 -0.00 -0.55 8.46 7.94 1y4iA1 SER 28 HA 0.09 0.11 0.48 -0.75 4.49 4.41 1y4iA1 SER 28 HB2 0.15 -0.02 0.06 -0.04 3.95 4.10 1y4iA1 SER 28 HB3 0.18 -0.09 -0.01 -0.04 3.93 3.96 1y4iA1 THR 29 H 0.13 0.13 0.10 -0.55 8.28 8.10 1y4iA1 THR 29 HA 0.16 0.11 0.52 -0.75 4.39 4.43 1y4iA1 THR 29 HB 0.31 -0.09 0.08 -0.04 4.32 4.58 1y4iA1 THR 29 HG23 0.23 0.06 -0.02 -0.04 1.22 1.45 1y4iA1 PRO 30 HA -0.16 0.03 0.37 -0.51 4.44 4.17 1y4iA1 PRO 30 HB2 -0.91 -0.07 -0.07 -0.04 2.28 1.19 1y4iA1 PRO 30 HB3 -0.47 0.02 0.03 -0.04 2.02 1.56 1y4iA1 PRO 30 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 1y4iA1 PRO 30 HG3 -0.05 0.06 0.07 -0.04 2.03 2.06 1y4iA1 PRO 30 HD2 0.26 0.04 0.18 -0.04 3.68 4.13 1y4iA1 PRO 30 HD3 0.11 0.30 0.25 -0.04 3.65 4.28 1y4iA1 ILE 31 H -0.42 0.15 0.09 -0.55 8.25 7.52 1y4iA1 ILE 31 HA -0.07 0.11 0.70 -0.75 4.18 4.17 1y4iA1 ILE 31 HB -0.34 -0.01 0.16 -0.04 1.89 1.66 1y4iA1 ILE 31 HG12 -1.76 0.08 -0.01 -0.04 1.49 -0.25 1y4iA1 ILE 31 HG13 -1.00 0.01 0.08 -0.04 1.21 0.26 1y4iA1 ILE 31 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 1y4iA1 ILE 31 HD13 -1.02 0.00 0.01 -0.04 0.88 -0.17 1y4iA1 PHE 32 H 0.25 0.22 -0.08 -0.55 8.34 8.18 1y4iA1 PHE 32 HA -0.07 0.18 0.67 -0.75 4.62 4.65 1y4iA1 PHE 32 HB2 0.03 -0.16 0.22 -0.04 3.15 3.19 1y4iA1 PHE 32 HB3 0.00 0.04 0.13 -0.04 3.06 3.19 1y4iA1 PHE 32 HD2 -0.04 0.04 -0.03 -0.04 7.28 7.21 1y4iA1 PHE 32 HE2 -0.05 0.06 -0.01 -0.04 7.38 7.33 1y4iA1 PHE 32 HZ -0.07 0.00 0.01 -0.04 7.32 7.22 1y4iA1 GLN 33 H -0.09 0.45 -0.28 -0.55 8.47 8.00 1y4iA1 GLN 33 HA 0.03 0.03 0.41 -0.75 4.36 4.08 1y4iA1 GLN 33 HB2 -0.05 -0.06 -0.02 -0.04 2.15 1.98 1y4iA1 GLN 33 HB3 -0.10 0.07 0.18 -0.04 2.02 2.13 1y4iA1 GLN 33 HG2 -0.10 0.03 0.04 -0.04 2.40 2.33 1y4iA1 GLN 33 HG3 -0.05 0.04 -0.02 -0.04 2.39 2.32 1y4iA1 GLN 33 HE21 0.03 -0.06 0.01 -0.04 6.97 6.92 1y4iA1 GLN 33 HE22 -0.02 0.06 -0.03 -0.04 7.69 7.66 1y4iA1 THR 34 H 0.01 0.52 0.21 -0.55 8.28 8.47 1y4iA1 THR 34 HA -0.10 0.13 0.76 -0.75 4.39 4.42 1y4iA1 THR 34 HB -0.16 -0.02 -0.19 -0.04 4.32 3.90 1y4iA1 THR 34 HG23 -0.60 0.02 -0.20 -0.04 1.22 0.40 1y4iA1 SER 35 H -0.09 0.12 0.17 -0.55 8.46 8.11 1y4iA1 SER 35 HA 0.02 0.29 1.16 -0.75 4.49 5.20 1y4iA1 SER 35 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 1y4iA1 SER 35 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 1y4iA1 THR 36 H -0.19 0.02 0.11 -0.55 8.28 7.68 1y4iA1 THR 36 HA 0.01 0.23 0.95 -0.75 4.39 4.81 1y4iA1 THR 36 HB -0.05 0.08 0.05 -0.04 4.32 4.36 1y4iA1 THR 36 HG23 -0.06 -0.00 -0.08 -0.04 1.22 1.05 1y4iA1 PHE 37 H 0.05 0.27 0.17 -0.55 8.34 8.28 1y4iA1 PHE 37 HA -0.11 0.11 0.72 -0.75 4.62 4.59 1y4iA1 PHE 37 HB2 -0.13 0.01 0.09 -0.04 3.15 3.09 1y4iA1 PHE 37 HB3 -0.13 0.06 0.07 -0.04 3.06 3.02 1y4iA1 PHE 37 HD2 0.00 -0.03 -0.16 -0.04 7.28 7.05 1y4iA1 PHE 37 HE2 -0.08 0.00 -0.25 -0.04 7.38 7.02 1y4iA1 PHE 37 HZ -0.03 -0.05 -0.07 -0.04 7.32 7.13 1y4iA1 VAL 38 H -0.11 0.14 0.11 -0.55 8.24 7.83 1y4iA1 VAL 38 HA -0.33 0.13 0.75 -0.75 4.13 3.93 1y4iA1 VAL 38 HB -0.08 -0.02 0.06 -0.04 2.12 2.04 1y4iA1 VAL 38 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.87 1y4iA1 VAL 38 HG23 -0.10 0.00 -0.09 -0.04 0.95 0.73 1y4iA1 PHE 39 H -0.11 0.16 0.15 -0.55 8.34 7.98 1y4iA1 PHE 39 HA 0.04 0.17 0.82 -0.75 4.62 4.90 1y4iA1 PHE 39 HB2 -0.00 0.04 0.06 -0.04 3.15 3.21 1y4iA1 PHE 39 HB3 0.01 -0.15 0.08 -0.04 3.06 2.96 1y4iA1 PHE 39 HD2 -0.00 -0.04 -0.06 -0.04 7.28 7.13 1y4iA1 PHE 39 HE2 -0.07 0.05 -0.06 -0.04 7.38 7.26 1y4iA1 PHE 39 HZ -0.25 0.03 -0.02 -0.04 7.32 7.04 1y4iA1 ASP 40 H 0.18 0.11 0.14 -0.55 8.40 8.28 1y4iA1 ASP 40 HA 0.07 0.24 0.70 -0.75 4.63 4.88 1y4iA1 ASP 40 HB2 0.05 0.04 0.12 -0.04 2.71 2.88 1y4iA1 ASP 40 HB3 0.07 0.06 0.07 -0.04 2.70 2.86 1y4iA1 SER 41 H 0.13 0.16 -0.08 -0.55 8.46 8.12 1y4iA1 SER 41 HA 0.04 0.22 0.47 -0.75 4.49 4.47 1y4iA1 SER 41 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 1y4iA1 SER 41 HB3 0.03 0.27 -0.14 -0.04 3.93 4.05 1y4iA1 ALA 42 H 0.01 0.24 0.14 -0.55 8.40 8.25 1y4iA1 ALA 42 HA -0.04 0.16 0.62 -0.75 4.34 4.33 1y4iA1 ALA 42 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 1y4iA1 GLU 43 H -0.01 0.10 -0.08 -0.55 8.60 8.06 1y4iA1 GLU 43 HA -0.03 0.14 0.43 -0.75 4.29 4.08 1y4iA1 GLU 43 HB2 0.00 -0.07 0.10 -0.04 2.09 2.07 1y4iA1 GLU 43 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.01 1y4iA1 GLU 43 HG2 -0.00 0.08 0.03 -0.04 2.34 2.41 1y4iA1 GLU 43 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 1y4iA1 GLN 44 H 0.00 0.06 -0.19 -0.55 8.47 7.80 1y4iA1 GLN 44 HA 0.00 0.05 0.38 -0.75 4.36 4.04 1y4iA1 GLN 44 HB2 0.07 0.00 0.10 -0.04 2.15 2.28 1y4iA1 GLN 44 HB3 0.12 -0.03 0.08 -0.04 2.02 2.15 1y4iA1 GLN 44 HG2 0.17 0.06 -0.03 -0.04 2.40 2.56 1y4iA1 GLN 44 HG3 0.08 0.02 0.08 -0.04 2.39 2.54 1y4iA1 GLN 44 HE21 0.11 0.07 0.04 -0.04 6.97 7.16 1y4iA1 GLN 44 HE22 0.10 0.02 0.04 -0.04 7.69 7.80 1y4iA1 GLY 45 H -0.16 0.26 -0.35 -0.55 8.43 7.63 1y4iA1 GLY 45 HA2 -1.55 0.03 0.28 -0.51 4.01 2.26 1y4iA1 GLY 45 HA3 -0.57 0.05 0.25 -0.51 4.01 3.23 1y4iA1 ALA 46 H -0.14 0.52 -0.21 -0.55 8.40 8.02 1y4iA1 ALA 46 HA -0.06 0.05 0.43 -0.75 4.34 4.00 1y4iA1 ALA 46 HB3 -0.05 -0.00 0.15 -0.04 1.41 1.46 1y4iA1 ALA 47 H -0.05 0.60 0.12 -0.55 8.40 8.53 1y4iA1 ALA 47 HA -0.03 0.05 0.43 -0.75 4.34 4.03 1y4iA1 ALA 47 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 1y4iA1 ARG 48 H -0.03 0.52 -0.00 -0.55 8.46 8.40 1y4iA1 ARG 48 HA -0.00 -0.06 0.13 -0.75 4.34 3.65 1y4iA1 ARG 48 HB2 0.10 0.14 0.12 -0.04 1.90 2.23 1y4iA1 ARG 48 HB3 0.06 -0.10 0.20 -0.04 1.80 1.92 1y4iA1 ARG 48 HG2 0.01 -0.05 0.04 -0.04 1.67 1.62 1y4iA1 ARG 48 HG3 0.04 0.04 0.13 -0.04 1.67 1.84 1y4iA1 ARG 48 HD2 0.04 -0.07 0.12 -0.04 3.22 3.27 1y4iA1 ARG 48 HD3 0.01 -0.03 0.07 -0.04 3.22 3.24 1y4iA1 PHE 49 H 0.03 0.29 -0.66 -0.55 8.34 7.45 1y4iA1 PHE 49 HA -0.03 0.05 0.59 -0.75 4.62 4.47 1y4iA1 PHE 49 HB2 -0.20 -0.02 0.02 -0.04 3.15 2.91 1y4iA1 PHE 49 HB3 -0.15 0.13 0.09 -0.04 3.06 3.09 1y4iA1 PHE 49 HD2 0.05 0.03 0.07 -0.04 7.28 7.38 1y4iA1 PHE 49 HE2 0.08 -0.04 0.05 -0.04 7.38 7.42 1y4iA1 PHE 49 HZ 0.08 -0.01 0.04 -0.04 7.32 7.40 1y4iA1 ALA 50 H -0.03 0.41 0.29 -0.55 8.40 8.52 1y4iA1 ALA 50 HA -0.16 0.16 0.84 -0.75 4.34 4.43 1y4iA1 ALA 50 HB3 -0.06 -0.00 0.15 -0.04 1.41 1.46 1y4iA1 LEU 51 H -0.07 0.77 0.43 -0.55 8.37 8.95 1y4iA1 LEU 51 HA -0.09 0.08 0.35 -0.75 4.35 3.93 1y4iA1 LEU 51 HB2 -0.05 0.07 -0.05 -0.04 1.64 1.57 1y4iA1 LEU 51 HB3 -0.05 -0.19 -0.04 -0.04 1.64 1.31 1y4iA1 LEU 51 HG -0.07 0.10 -0.21 -0.04 1.64 1.42 1y4iA1 LEU 51 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 1y4iA1 LEU 51 HD23 -0.04 -0.04 -0.09 -0.04 0.89 0.69 1y4iA1 GLU 52 H -0.16 0.00 -0.47 -0.55 8.60 7.43 1y4iA1 GLU 52 HA -0.32 0.02 0.11 -0.75 4.29 3.35 1y4iA1 GLU 52 HB2 -0.34 0.32 -0.06 -0.04 2.09 1.98 1y4iA1 GLU 52 HB3 -0.81 -0.03 0.14 -0.04 1.99 1.25 1y4iA1 GLU 52 HG2 -0.64 -0.04 -0.11 -0.04 2.34 1.51 1y4iA1 GLU 52 HG3 -0.38 0.18 -0.32 -0.04 2.34 1.79 1y4iA1 GLU 53 H -0.05 -0.01 -0.12 -0.55 8.60 7.87 1y4iA1 GLU 53 HA -0.04 -0.06 0.23 -0.75 4.29 3.66 1y4iA1 GLU 53 HB2 0.20 0.13 -0.37 -0.04 2.09 2.01 1y4iA1 GLU 53 HB3 0.02 0.05 0.05 -0.04 1.99 2.08 1y4iA1 GLU 53 HG2 -0.00 0.27 -0.09 -0.04 2.34 2.48 1y4iA1 GLU 53 HG3 0.11 -0.10 -0.21 -0.04 2.34 2.09 1y4iA1 SER 54 H -0.06 -0.17 -0.12 -0.55 8.46 7.56 1y4iA1 SER 54 HA -0.08 0.30 0.86 -0.75 4.49 4.82 1y4iA1 SER 54 HB2 -0.06 -0.09 -0.11 -0.04 3.95 3.65 1y4iA1 SER 54 HB3 -0.06 -0.00 0.08 -0.04 3.93 3.91 1y4iA1 GLY 55 H -0.06 -0.18 0.00 -0.55 8.43 7.65 1y4iA1 GLY 55 HA2 -0.07 0.23 0.74 -0.51 4.01 4.41 1y4iA1 GLY 55 HA3 -0.03 -0.13 0.41 -0.51 4.01 3.74 1y4iA1 TYR 56 H 0.02 -0.07 0.15 -0.55 8.29 7.84 1y4iA1 TYR 56 HA -0.22 0.29 0.21 -0.75 4.56 4.08 1y4iA1 TYR 56 HB2 -0.07 -0.05 -0.06 -0.04 3.06 2.84 1y4iA1 TYR 56 HB3 -0.15 -0.04 0.01 -0.04 2.98 2.76 1y4iA1 TYR 56 HD2 -0.22 -0.03 0.02 -0.04 7.15 6.89 1y4iA1 TYR 56 HE2 0.03 0.00 -0.00 -0.04 6.85 6.84 1y4iA1 ILE 57 H -0.05 -0.19 0.14 -0.55 8.25 7.60 1y4iA1 ILE 57 HA -0.07 -0.01 0.37 -0.75 4.18 3.72 1y4iA1 ILE 57 HB 0.03 -0.10 0.19 -0.04 1.89 1.97 1y4iA1 ILE 57 HG12 0.17 0.23 0.06 -0.04 1.49 1.91 1y4iA1 ILE 57 HG13 0.07 0.21 -0.12 -0.04 1.21 1.32 1y4iA1 ILE 57 HG23 -0.01 -0.03 0.07 -0.04 0.93 0.92 1y4iA1 ILE 57 HD13 0.22 -0.03 0.05 -0.04 0.88 1.08 1y4iA1 TYR 58 H -0.04 0.04 0.22 -0.55 8.29 7.97 1y4iA1 TYR 58 HA -0.20 0.28 0.91 -0.75 4.56 4.79 1y4iA1 TYR 58 HB2 -0.59 -0.11 0.12 -0.04 3.06 2.44 1y4iA1 TYR 58 HB3 -0.69 0.04 0.09 -0.04 2.98 2.38 1y4iA1 TYR 58 HD2 -0.13 0.16 0.07 -0.04 7.15 7.22 1y4iA1 TYR 58 HE2 -0.12 -0.05 -0.01 -0.04 6.85 6.64 1y4iA1 THR 59 H -0.21 0.33 0.07 -0.55 8.28 7.93 1y4iA1 THR 59 HA -0.19 0.18 0.65 -0.75 4.39 4.28 1y4iA1 THR 59 HB 0.08 0.12 -0.27 -0.04 4.32 4.21 1y4iA1 THR 59 HG23 0.11 -0.14 -0.14 -0.04 1.22 1.01 1y4iA1 ARG 60 H 0.21 0.24 0.12 -0.55 8.46 8.47 1y4iA1 ARG 60 HA 0.29 0.09 0.35 -0.75 4.34 4.32 1y4iA1 ARG 60 HB2 0.14 0.02 0.05 -0.04 1.90 2.07 1y4iA1 ARG 60 HB3 0.21 0.10 0.14 -0.04 1.80 2.22 1y4iA1 ARG 60 HG2 0.23 -0.04 0.16 -0.04 1.67 1.98 1y4iA1 ARG 60 HG3 0.17 -0.02 0.08 -0.04 1.67 1.85 1y4iA1 ARG 60 HD2 0.11 -0.04 0.08 -0.04 3.22 3.33 1y4iA1 ARG 60 HD3 0.12 0.27 0.16 -0.04 3.22 3.74 1y4iA1 LEU 61 H 0.09 0.05 -0.35 -0.55 8.37 7.61 1y4iA1 LEU 61 HA 0.01 0.14 0.64 -0.75 4.35 4.38 1y4iA1 LEU 61 HB2 0.03 -0.01 -0.05 -0.04 1.64 1.57 1y4iA1 LEU 61 HB3 -0.17 0.03 0.02 -0.04 1.64 1.48 1y4iA1 LEU 61 HG 0.05 -0.05 -0.08 -0.04 1.64 1.53 1y4iA1 LEU 61 HD13 0.09 0.01 -0.07 -0.04 0.93 0.92 1y4iA1 LEU 61 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 1y4iA1 GLY 62 H 0.02 0.35 -0.41 -0.55 8.43 7.84 1y4iA1 GLY 62 HA2 0.02 0.16 0.69 -0.51 4.01 4.37 1y4iA1 GLY 62 HA3 0.02 0.04 0.30 -0.51 4.01 3.86 1y4iA1 ASN 63 H 0.06 0.16 -0.13 -0.55 8.53 8.08 1y4iA1 ASN 63 HA 0.07 0.14 0.51 -0.75 4.76 4.72 1y4iA1 ASN 63 HB2 0.17 0.19 0.16 -0.04 2.88 3.35 1y4iA1 ASN 63 HB3 0.11 -0.12 0.14 -0.04 2.79 2.87 1y4iA1 ASN 63 HD21 0.24 0.41 0.26 -0.04 7.03 7.89 1y4iA1 ASN 63 HD22 0.33 0.06 0.11 -0.04 7.74 8.20 1y4iA1 PRO 64 HA -0.23 0.16 0.41 -0.51 4.44 4.27 1y4iA1 PRO 64 HB2 -1.11 -0.00 0.09 -0.04 2.28 1.22 1y4iA1 PRO 64 HB3 -1.03 0.10 0.13 -0.04 2.02 1.18 1y4iA1 PRO 64 HG2 -1.45 0.03 0.12 -0.04 2.03 0.68 1y4iA1 PRO 64 HG3 -1.90 0.11 0.15 -0.04 2.03 0.34 1y4iA1 PRO 64 HD2 -0.13 0.05 0.24 -0.04 3.68 3.80 1y4iA1 PRO 64 HD3 -0.17 0.16 0.27 -0.04 3.65 3.87 1y4iA1 THR 65 H 0.10 0.06 -0.10 -0.55 8.28 7.79 1y4iA1 THR 65 HA 0.19 0.21 0.47 -0.75 4.39 4.51 1y4iA1 THR 65 HB 0.20 -0.10 0.10 -0.04 4.32 4.48 1y4iA1 THR 65 HG23 0.29 0.04 -0.08 -0.04 1.22 1.42 1y4iA1 THR 66 H 0.10 0.04 -0.20 -0.55 8.28 7.67 1y4iA1 THR 66 HA 0.07 0.02 0.38 -0.75 4.39 4.11 1y4iA1 THR 66 HB 0.07 0.09 0.06 -0.04 4.32 4.50 1y4iA1 THR 66 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.20 1y4iA1 ASP 67 H 0.07 0.91 -0.11 -0.55 8.40 8.72 1y4iA1 ASP 67 HA 0.06 -0.03 0.39 -0.75 4.63 4.30 1y4iA1 ASP 67 HB2 0.16 0.06 -0.09 -0.04 2.71 2.80 1y4iA1 ASP 67 HB3 0.13 0.14 0.07 -0.04 2.70 3.00 1y4iA1 ALA 68 H 0.08 0.41 -0.28 -0.55 8.40 8.05 1y4iA1 ALA 68 HA 0.07 0.13 0.57 -0.75 4.34 4.35 1y4iA1 ALA 68 HB3 0.07 0.05 0.15 -0.04 1.41 1.64 1y4iA1 LEU 69 H 0.05 0.32 -0.16 -0.55 8.37 8.02 1y4iA1 LEU 69 HA -0.00 0.11 0.39 -0.75 4.35 4.10 1y4iA1 LEU 69 HB2 0.01 0.06 0.09 -0.04 1.64 1.76 1y4iA1 LEU 69 HB3 0.03 0.06 0.15 -0.04 1.64 1.83 1y4iA1 LEU 69 HG -0.00 -0.05 -0.32 -0.04 1.64 1.22 1y4iA1 LEU 69 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.76 1y4iA1 LEU 69 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1y4iA1 GLU 70 H 0.03 0.59 -0.09 -0.55 8.60 8.58 1y4iA1 GLU 70 HA 0.02 -0.08 0.34 -0.75 4.29 3.82 1y4iA1 GLU 70 HB2 0.02 0.16 0.14 -0.04 2.09 2.37 1y4iA1 GLU 70 HB3 0.01 0.02 -0.12 -0.04 1.99 1.86 1y4iA1 GLU 70 HG2 0.01 -0.21 -0.26 -0.04 2.34 1.84 1y4iA1 GLU 70 HG3 0.02 0.13 -0.01 -0.04 2.34 2.44 1y4iA1 LYS 71 H 0.03 0.75 -0.06 -0.55 8.42 8.59 1y4iA1 LYS 71 HA 0.02 -0.01 0.48 -0.75 4.32 4.06 1y4iA1 LYS 71 HB2 0.05 0.19 0.23 -0.04 1.87 2.29 1y4iA1 LYS 71 HB3 0.03 -0.09 0.03 -0.04 1.79 1.72 1y4iA1 LYS 71 HG2 0.03 -0.04 0.07 -0.04 1.46 1.48 1y4iA1 LYS 71 HG3 0.05 0.04 0.09 -0.04 1.46 1.60 1y4iA1 LYS 71 HD2 0.11 0.04 -0.05 -0.04 1.69 1.75 1y4iA1 LYS 71 HD3 0.08 -0.04 0.03 -0.04 1.68 1.70 1y4iA1 LYS 71 HE2 0.11 -0.01 -0.00 -0.04 2.99 3.04 1y4iA1 LYS 71 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1y4iA1 LYS 72 H 0.02 0.70 -0.13 -0.55 8.42 8.45 1y4iA1 LYS 72 HA -0.01 -0.06 0.15 -0.75 4.32 3.64 1y4iA1 LYS 72 HB2 -0.01 0.26 0.08 -0.04 1.87 2.16 1y4iA1 LYS 72 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.82 1y4iA1 LYS 72 HG2 -0.05 -0.18 -0.24 -0.04 1.46 0.95 1y4iA1 LYS 72 HG3 -0.05 0.05 -0.00 -0.04 1.46 1.42 1y4iA1 LYS 72 HD2 -0.05 -0.16 -0.03 -0.04 1.69 1.41 1y4iA1 LYS 72 HD3 -0.07 0.10 0.01 -0.04 1.68 1.69 1y4iA1 LYS 72 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1y4iA1 LYS 72 HE3 -0.07 -0.09 -0.02 -0.04 2.99 2.77 1y4iA1 LEU 73 H 0.00 0.51 -0.29 -0.55 8.37 8.04 1y4iA1 LEU 73 HA 0.00 0.02 0.27 -0.75 4.35 3.88 1y4iA1 LEU 73 HB2 0.01 0.15 0.08 -0.04 1.64 1.84 1y4iA1 LEU 73 HB3 0.03 -0.08 -0.13 -0.04 1.64 1.42 1y4iA1 LEU 73 HG -0.04 -0.11 -0.09 -0.04 1.64 1.36 1y4iA1 LEU 73 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.75 1y4iA1 LEU 73 HD23 -0.04 0.06 -0.09 -0.04 0.89 0.78 1y4iA1 ALA 74 H 0.02 0.58 -0.23 -0.55 8.40 8.23 1y4iA1 ALA 74 HA 0.05 -0.10 0.33 -0.75 4.34 3.86 1y4iA1 ALA 74 HB3 0.02 0.04 -0.24 -0.04 1.41 1.19 1y4iA1 VAL 75 H 0.01 0.62 -0.22 -0.55 8.24 8.09 1y4iA1 VAL 75 HA 0.01 0.03 0.42 -0.75 4.13 3.84 1y4iA1 VAL 75 HB -0.03 0.20 0.14 -0.04 2.12 2.39 1y4iA1 VAL 75 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 1y4iA1 VAL 75 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.86 1y4iA1 LEU 76 H 0.00 0.53 -0.09 -0.55 8.37 8.26 1y4iA1 LEU 76 HA 0.02 0.05 0.25 -0.75 4.35 3.91 1y4iA1 LEU 76 HB2 0.06 -0.01 0.07 -0.04 1.64 1.71 1y4iA1 LEU 76 HB3 0.20 -0.09 -0.01 -0.04 1.64 1.70 1y4iA1 LEU 76 HG -0.10 0.29 -0.05 -0.04 1.64 1.74 1y4iA1 LEU 76 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1y4iA1 LEU 76 HD23 -0.64 -0.02 -0.20 -0.04 0.89 0.00 1y4iA1 GLU 77 H 0.09 0.50 -0.27 -0.55 8.60 8.38 1y4iA1 GLU 77 HA 0.14 0.11 0.64 -0.75 4.29 4.43 1y4iA1 GLU 77 HB2 0.10 0.11 0.05 -0.04 2.09 2.30 1y4iA1 GLU 77 HB3 0.10 -0.14 0.03 -0.04 1.99 1.94 1y4iA1 GLU 77 HG2 0.16 0.03 -0.05 -0.04 2.34 2.43 1y4iA1 GLU 77 HG3 0.21 -0.11 -0.07 -0.04 2.34 2.32 1y4iA1 ARG 78 H 0.09 0.39 -0.55 -0.55 8.46 7.83 1y4iA1 ARG 78 HA 0.05 0.08 0.30 -0.75 4.34 4.01 1y4iA1 ARG 78 HB2 0.05 0.04 0.01 -0.04 1.90 1.96 1y4iA1 ARG 78 HB3 0.03 -0.08 0.18 -0.04 1.80 1.89 1y4iA1 ARG 78 HG2 0.05 -0.08 0.00 -0.04 1.67 1.60 1y4iA1 ARG 78 HG3 0.06 0.06 0.05 -0.04 1.67 1.80 1y4iA1 ARG 78 HD2 0.16 0.20 -0.25 -0.04 3.22 3.29 1y4iA1 ARG 78 HD3 0.08 -0.07 -0.22 -0.04 3.22 2.97 1y4iA1 GLY 79 H 0.05 0.53 -0.06 -0.55 8.43 8.40 1y4iA1 GLY 79 HA2 0.04 0.16 0.75 -0.51 4.01 4.45 1y4iA1 GLY 79 HA3 0.05 -0.08 0.18 -0.51 4.01 3.65 1y4iA1 GLU 80 H 0.04 0.12 0.05 -0.55 8.60 8.26 1y4iA1 GLU 80 HA 0.01 0.16 0.53 -0.75 4.29 4.24 1y4iA1 GLU 80 HB2 0.03 -0.08 0.31 -0.04 2.09 2.31 1y4iA1 GLU 80 HB3 0.01 -0.02 0.11 -0.04 1.99 2.06 1y4iA1 GLU 80 HG2 0.01 0.09 0.03 -0.04 2.34 2.43 1y4iA1 GLU 80 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 1y4iA1 ALA 81 H 0.04 0.39 0.16 -0.55 8.40 8.45 1y4iA1 ALA 81 HA 0.01 0.20 0.84 -0.75 4.34 4.64 1y4iA1 ALA 81 HB3 0.00 0.01 -0.14 -0.04 1.41 1.24 1y4iA1 GLY 82 H 0.01 0.22 0.13 -0.55 8.43 8.24 1y4iA1 GLY 82 HA2 0.04 0.29 1.06 -0.51 4.01 4.88 1y4iA1 GLY 82 HA3 0.02 0.08 0.36 -0.51 4.01 3.96 1y4iA1 LEU 83 H 0.02 0.44 0.29 -0.55 8.37 8.58 1y4iA1 LEU 83 HA -0.04 0.16 0.83 -0.75 4.35 4.54 1y4iA1 LEU 83 HB2 -0.09 0.05 -0.19 -0.04 1.64 1.36 1y4iA1 LEU 83 HB3 -0.04 -0.09 0.08 -0.04 1.64 1.55 1y4iA1 LEU 83 HG -0.06 0.08 -0.23 -0.04 1.64 1.40 1y4iA1 LEU 83 HD13 -0.13 -0.01 0.08 -0.04 0.93 0.83 1y4iA1 LEU 83 HD23 -0.14 -0.00 -0.26 -0.04 0.89 0.44 1y4iA1 ALA 84 H -0.01 0.17 0.14 -0.55 8.40 8.16 1y4iA1 ALA 84 HA 0.01 0.18 0.88 -0.75 4.34 4.66 1y4iA1 ALA 84 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 1y4iA1 THR 85 H 0.01 0.45 0.34 -0.55 8.28 8.53 1y4iA1 THR 85 HA 0.00 0.40 1.06 -0.75 4.39 5.10 1y4iA1 THR 85 HB -0.00 0.04 0.00 -0.04 4.32 4.31 1y4iA1 THR 85 HG23 -0.00 0.05 -0.46 -0.04 1.22 0.76 1y4iA1 ALA 86 H 0.01 0.49 0.05 -0.55 8.40 8.40 1y4iA1 ALA 86 HA 0.02 0.07 0.29 -0.75 4.34 3.98 1y4iA1 ALA 86 HB3 0.02 0.04 -0.07 -0.04 1.41 1.36 1y4iA1 SER 87 H 0.00 0.20 -0.35 -0.55 8.46 7.77 1y4iA1 SER 87 HA 0.00 0.09 0.20 -0.75 4.49 4.03 1y4iA1 SER 87 HB2 0.01 -0.08 0.11 -0.04 3.95 3.94 1y4iA1 SER 87 HB3 0.01 0.35 -0.11 -0.04 3.93 4.15 1y4iA1 GLY 88 H -0.03 0.21 0.10 -0.55 8.43 8.17 1y4iA1 GLY 88 HA2 -0.02 0.19 0.60 -0.51 4.01 4.28 1y4iA1 GLY 88 HA3 -0.07 0.05 0.42 -0.51 4.01 3.91 1y4iA1 ILE 89 H -0.00 0.12 -0.11 -0.55 8.25 7.71 1y4iA1 ILE 89 HA 0.00 0.08 0.32 -0.75 4.18 3.83 1y4iA1 ILE 89 HB 0.02 -0.01 0.01 -0.04 1.89 1.86 1y4iA1 ILE 89 HG12 0.14 -0.11 -0.01 -0.04 1.49 1.47 1y4iA1 ILE 89 HG13 0.14 0.09 -0.02 -0.04 1.21 1.38 1y4iA1 ILE 89 HG23 -0.05 0.04 -0.22 -0.04 0.93 0.66 1y4iA1 ILE 89 HD13 0.21 0.01 -0.16 -0.04 0.88 0.90 1y4iA1 SER 90 H -0.02 0.02 -0.39 -0.55 8.46 7.53 1y4iA1 SER 90 HA -0.07 0.10 0.37 -0.75 4.49 4.14 1y4iA1 SER 90 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.92 1y4iA1 SER 90 HB3 -0.01 -0.08 -0.02 -0.04 3.93 3.77 1y4iA1 ALA 91 H -0.01 0.35 -0.30 -0.55 8.40 7.89 1y4iA1 ALA 91 HA 0.01 0.09 0.40 -0.75 4.34 4.09 1y4iA1 ALA 91 HB3 0.03 0.02 0.06 -0.04 1.41 1.47 1y4iA1 ILE 92 H -0.03 0.35 -0.26 -0.55 8.25 7.76 1y4iA1 ILE 92 HA 0.05 0.05 0.23 -0.75 4.18 3.75 1y4iA1 ILE 92 HB -0.09 0.08 0.13 -0.04 1.89 1.97 1y4iA1 ILE 92 HG12 0.16 -0.01 -0.10 -0.04 1.49 1.50 1y4iA1 ILE 92 HG13 0.03 0.12 -0.01 -0.04 1.21 1.32 1y4iA1 ILE 92 HG23 -0.16 -0.00 -0.15 -0.04 0.93 0.58 1y4iA1 ILE 92 HD13 0.12 -0.04 -0.11 -0.04 0.88 0.80 1y4iA1 THR 93 H -0.20 0.55 0.01 -0.55 8.28 8.09 1y4iA1 THR 93 HA -0.37 0.08 0.35 -0.75 4.39 3.70 1y4iA1 THR 93 HB -0.44 0.06 -0.03 -0.04 4.32 3.88 1y4iA1 THR 93 HG23 -1.10 0.05 -0.05 -0.04 1.22 0.07 1y4iA1 THR 94 H -0.06 0.48 -0.24 -0.55 8.28 7.91 1y4iA1 THR 94 HA -0.01 0.06 0.43 -0.75 4.39 4.12 1y4iA1 THR 94 HB -0.00 0.05 0.08 -0.04 4.32 4.40 1y4iA1 THR 94 HG23 -0.03 -0.03 -0.18 -0.04 1.22 0.94 1y4iA1 THR 95 H 0.06 0.39 -0.28 -0.55 8.28 7.90 1y4iA1 THR 95 HA 0.35 0.01 0.39 -0.75 4.39 4.40 1y4iA1 THR 95 HB 0.11 0.12 0.11 -0.04 4.32 4.62 1y4iA1 THR 95 HG23 0.09 -0.02 -0.21 -0.04 1.22 1.04 1y4iA1 LEU 96 H 0.07 0.53 -0.11 -0.55 8.37 8.31 1y4iA1 LEU 96 HA 0.08 0.03 0.33 -0.75 4.35 4.04 1y4iA1 LEU 96 HB2 0.19 0.02 0.03 -0.04 1.64 1.84 1y4iA1 LEU 96 HB3 0.15 0.02 -0.07 -0.04 1.64 1.69 1y4iA1 LEU 96 HG 0.03 0.15 0.02 -0.04 1.64 1.79 1y4iA1 LEU 96 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1y4iA1 LEU 96 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 1y4iA1 LEU 97 H 0.09 0.53 -0.25 -0.55 8.37 8.20 1y4iA1 LEU 97 HA 0.09 0.14 0.51 -0.75 4.35 4.34 1y4iA1 LEU 97 HB2 0.04 0.04 0.05 -0.04 1.64 1.73 1y4iA1 LEU 97 HB3 0.02 -0.01 0.00 -0.04 1.64 1.61 1y4iA1 LEU 97 HG 0.28 -0.07 -0.02 -0.04 1.64 1.80 1y4iA1 LEU 97 HD13 0.09 -0.04 -0.13 -0.04 0.93 0.82 1y4iA1 LEU 97 HD23 0.15 0.01 -0.08 -0.04 0.89 0.93 1y4iA1 THR 98 H 0.09 0.32 -0.38 -0.55 8.28 7.76 1y4iA1 THR 98 HA 0.05 0.05 0.61 -0.75 4.39 4.34 1y4iA1 THR 98 HB 0.20 0.17 0.14 -0.04 4.32 4.78 1y4iA1 THR 98 HG23 0.03 -0.04 -0.23 -0.04 1.22 0.93 1y4iA1 LEU 99 H 0.12 0.23 -0.27 -0.55 8.37 7.90 1y4iA1 LEU 99 HA 0.10 0.05 0.49 -0.75 4.35 4.24 1y4iA1 LEU 99 HB2 0.06 0.03 0.03 -0.04 1.64 1.72 1y4iA1 LEU 99 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.55 1y4iA1 LEU 99 HG 0.23 0.11 -0.04 -0.04 1.64 1.91 1y4iA1 LEU 99 HD13 -0.15 -0.04 -0.15 -0.04 0.93 0.55 1y4iA1 LEU 99 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1y4iA1 CYS 100 H 0.06 0.33 -0.15 -0.55 8.50 8.20 1y4iA1 CYS 100 HA 0.03 0.12 0.73 -0.75 4.58 4.71 1y4iA1 CYS 100 HB2 0.05 0.10 0.02 -0.04 2.97 3.11 1y4iA1 CYS 100 HB3 0.03 -0.01 -0.11 -0.04 2.97 2.84 1y4iA1 GLN 101 H 0.03 0.17 0.15 -0.55 8.47 8.28 1y4iA1 GLN 101 HA 0.02 0.19 0.75 -0.75 4.36 4.57 1y4iA1 GLN 101 HB2 0.02 -0.07 0.13 -0.04 2.15 2.19 1y4iA1 GLN 101 HB3 0.02 0.05 -0.10 -0.04 2.02 1.95 1y4iA1 GLN 101 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 1y4iA1 GLN 101 HG3 0.02 0.21 -0.20 -0.04 2.39 2.38 1y4iA1 GLN 101 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 1y4iA1 GLN 101 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1y4iA1 GLN 102 H 0.03 0.10 0.12 -0.55 8.47 8.17 1y4iA1 GLN 102 HA 0.05 0.09 0.40 -0.75 4.36 4.14 1y4iA1 GLN 102 HB2 0.05 0.11 0.18 -0.04 2.15 2.45 1y4iA1 GLN 102 HB3 0.03 -0.08 0.17 -0.04 2.02 2.10 1y4iA1 GLN 102 HG2 0.03 0.01 -0.15 -0.04 2.40 2.25 1y4iA1 GLN 102 HG3 0.04 -0.01 0.08 -0.04 2.39 2.46 1y4iA1 GLN 102 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.90 1y4iA1 GLN 102 HE22 0.03 0.01 -0.03 -0.04 7.69 7.67 1y4iA1 GLY 103 H 0.03 0.95 0.42 -0.55 8.43 9.28 1y4iA1 GLY 103 HA2 0.02 -0.06 0.43 -0.51 4.01 3.88 1y4iA1 GLY 103 HA3 0.02 0.06 0.65 -0.51 4.01 4.22 1y4iA1 ASP 104 H 0.03 0.56 -0.00 -0.55 8.40 8.44 1y4iA1 ASP 104 HA 0.04 0.19 0.86 -0.75 4.63 4.97 1y4iA1 ASP 104 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 1y4iA1 ASP 104 HB3 0.02 -0.05 0.14 -0.04 2.70 2.77 1y4iA1 HIS 105 H 0.08 0.45 0.28 -0.55 8.41 8.67 1y4iA1 HIS 105 HA -0.05 0.40 0.97 -0.75 4.63 5.19 1y4iA1 HIS 105 HB2 -0.03 0.03 -0.28 -0.04 3.26 2.94 1y4iA1 HIS 105 HB3 -0.03 -0.10 -0.38 -0.04 3.20 2.65 1y4iA1 HIS 105 HD2 -0.07 -0.05 -0.30 -0.04 6.97 6.51 1y4iA1 HIS 105 HE1 -0.05 0.21 -0.11 -0.04 7.75 7.75 1y4iA1 ILE 106 H -0.64 0.58 0.37 -0.55 8.25 8.01 1y4iA1 ILE 106 HA -0.22 0.17 1.03 -0.75 4.18 4.41 1y4iA1 ILE 106 HB -0.27 -0.02 -0.02 -0.04 1.89 1.54 1y4iA1 ILE 106 HG12 -0.07 0.01 -0.09 -0.04 1.49 1.29 1y4iA1 ILE 106 HG13 -0.11 -0.05 -0.60 -0.04 1.21 0.41 1y4iA1 ILE 106 HG23 -0.14 0.02 -0.25 -0.04 0.93 0.51 1y4iA1 ILE 106 HD13 -0.07 -0.00 -0.19 -0.04 0.88 0.58 1y4iA1 VAL 107 H -0.17 0.39 0.23 -0.55 8.24 8.14 1y4iA1 VAL 107 HA -0.24 0.25 1.08 -0.75 4.13 4.48 1y4iA1 VAL 107 HB -0.05 -0.06 0.09 -0.04 2.12 2.06 1y4iA1 VAL 107 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 1y4iA1 VAL 107 HG23 0.02 0.02 -0.23 -0.04 0.95 0.72 1y4iA1 SER 108 H -0.21 0.83 0.31 -0.55 8.46 8.85 1y4iA1 SER 108 HA 0.07 0.18 1.14 -0.75 4.49 5.13 1y4iA1 SER 108 HB2 -0.10 -0.03 -0.14 -0.04 3.95 3.63 1y4iA1 SER 108 HB3 -0.49 0.02 -0.07 -0.04 3.93 3.34 1y4iA1 ALA 109 H 0.10 0.59 0.31 -0.55 8.40 8.85 1y4iA1 ALA 109 HA 0.11 0.06 0.69 -0.75 4.34 4.45 1y4iA1 ALA 109 HB3 0.10 -0.04 0.10 -0.04 1.41 1.53 1y4iA1 SER 110 H 0.15 0.31 0.36 -0.55 8.46 8.74 1y4iA1 SER 110 HA 0.29 0.18 0.63 -0.75 4.49 4.83 1y4iA1 SER 110 HB2 0.11 -0.08 -0.00 -0.04 3.95 3.94 1y4iA1 SER 110 HB3 0.08 0.03 -0.17 -0.04 3.93 3.84 1y4iA1 ALA 111 H 0.11 -0.01 0.01 -0.55 8.40 7.96 1y4iA1 ALA 111 HA 0.06 0.25 0.57 -0.75 4.34 4.47 1y4iA1 ALA 111 HB3 0.05 -0.01 0.12 -0.04 1.41 1.52 1y4iA1 ILE 112 H 0.18 0.59 -0.07 -0.55 8.25 8.40 1y4iA1 ILE 112 HA 0.22 0.09 0.81 -0.75 4.18 4.55 1y4iA1 ILE 112 HB 0.34 -0.09 -0.02 -0.04 1.89 2.07 1y4iA1 ILE 112 HG12 0.34 0.15 -0.19 -0.04 1.49 1.74 1y4iA1 ILE 112 HG13 0.28 0.04 -0.33 -0.04 1.21 1.16 1y4iA1 ILE 112 HG23 0.25 -0.02 -0.48 -0.04 0.93 0.63 1y4iA1 ILE 112 HD13 0.33 0.04 -0.22 -0.04 0.88 0.99 1y4iA1 TYR 113 H 0.35 0.11 0.09 -0.55 8.29 8.28 1y4iA1 TYR 113 HA 0.15 0.10 0.48 -0.75 4.56 4.54 1y4iA1 TYR 113 HB2 0.11 0.10 0.13 -0.04 3.06 3.36 1y4iA1 TYR 113 HB3 0.13 -0.05 0.10 -0.04 2.98 3.11 1y4iA1 TYR 113 HD2 0.11 0.04 0.00 -0.04 7.15 7.26 1y4iA1 TYR 113 HE2 0.06 0.09 -0.01 -0.04 6.85 6.95 1y4iA1 GLY 114 H -0.24 0.19 0.20 -0.55 8.43 8.03 1y4iA1 GLY 114 HA2 -0.05 0.18 0.36 -0.51 4.01 4.00 1y4iA1 GLY 114 HA3 -0.17 0.12 0.37 -0.51 4.01 3.82 1y4iA1 CYS 115 H -1.10 0.07 -0.14 -0.55 8.50 6.78 1y4iA1 CYS 115 HA -0.06 0.15 0.46 -0.75 4.58 4.38 1y4iA1 CYS 115 HB2 -0.03 -0.07 0.04 -0.04 2.97 2.87 1y4iA1 CYS 115 HB3 0.07 0.04 -0.01 -0.04 2.97 3.03 1y4iA1 THR 116 H 0.13 0.04 -0.28 -0.55 8.28 7.62 1y4iA1 THR 116 HA 0.18 0.04 0.50 -0.75 4.39 4.37 1y4iA1 THR 116 HB 0.27 0.20 -0.01 -0.04 4.32 4.75 1y4iA1 THR 116 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 1y4iA1 HIS 117 H 0.18 0.53 -0.19 -0.55 8.41 8.37 1y4iA1 HIS 117 HA 0.14 0.05 0.30 -0.75 4.63 4.36 1y4iA1 HIS 117 HB2 -0.02 0.05 0.01 -0.04 3.26 3.27 1y4iA1 HIS 117 HB3 -0.05 0.09 0.09 -0.04 3.20 3.29 1y4iA1 HIS 117 HD2 -0.23 -0.03 -0.13 -0.04 6.97 6.54 1y4iA1 HIS 117 HE1 -0.61 -0.04 0.05 -0.04 7.75 7.11 1y4iA1 ALA 118 H 0.14 0.39 -0.28 -0.55 8.40 8.10 1y4iA1 ALA 118 HA 0.26 0.05 0.42 -0.75 4.34 4.32 1y4iA1 ALA 118 HB3 0.09 0.01 0.08 -0.04 1.41 1.56 1y4iA1 PHE 119 H 0.26 0.52 -0.07 -0.55 8.34 8.50 1y4iA1 PHE 119 HA 0.06 -0.01 0.51 -0.75 4.62 4.43 1y4iA1 PHE 119 HB2 0.05 -0.04 0.10 -0.04 3.15 3.22 1y4iA1 PHE 119 HB3 0.03 0.09 0.19 -0.04 3.06 3.32 1y4iA1 PHE 119 HD2 0.01 0.00 -0.08 -0.04 7.28 7.17 1y4iA1 PHE 119 HE2 0.05 0.04 -0.14 -0.04 7.38 7.29 1y4iA1 PHE 119 HZ 0.06 0.08 -0.13 -0.04 7.32 7.29 1y4iA1 LEU 120 H 0.14 0.63 -0.17 -0.55 8.37 8.43 1y4iA1 LEU 120 HA -0.35 0.02 0.31 -0.75 4.35 3.57 1y4iA1 LEU 120 HB2 0.22 0.06 0.02 -0.04 1.64 1.90 1y4iA1 LEU 120 HB3 -0.15 0.01 -0.11 -0.04 1.64 1.35 1y4iA1 LEU 120 HG 0.12 0.00 -0.06 -0.04 1.64 1.66 1y4iA1 LEU 120 HD13 -0.12 -0.02 -0.18 -0.04 0.93 0.57 1y4iA1 LEU 120 HD23 -0.16 -0.00 -0.15 -0.04 0.89 0.53 1y4iA1 SER 121 H 0.07 0.47 -0.13 -0.55 8.46 8.31 1y4iA1 SER 121 HA 0.05 0.12 0.45 -0.75 4.49 4.36 1y4iA1 SER 121 HB2 -0.21 -0.05 0.06 -0.04 3.95 3.71 1y4iA1 SER 121 HB3 -0.07 -0.03 0.07 -0.04 3.93 3.86 1y4iA1 HIS 122 H 0.02 0.37 -0.11 -0.55 8.41 8.15 1y4iA1 HIS 122 HA -0.06 0.21 0.91 -0.75 4.63 4.93 1y4iA1 HIS 122 HB2 -0.02 0.09 0.14 -0.04 3.26 3.44 1y4iA1 HIS 122 HB3 -0.04 -0.03 -0.02 -0.04 3.20 3.06 1y4iA1 HIS 122 HD2 -0.02 0.01 -0.03 -0.04 6.97 6.89 1y4iA1 HIS 122 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 1y4iA1 SER 123 H -0.04 0.27 0.20 -0.55 8.46 8.35 1y4iA1 SER 123 HA -0.24 0.05 0.49 -0.75 4.49 4.04 1y4iA1 SER 123 HB2 -0.16 0.08 0.21 -0.04 3.95 4.04 1y4iA1 SER 123 HB3 0.05 -0.01 -0.00 -0.04 3.93 3.92 1y4iA1 MET 124 H -0.48 0.56 0.03 -0.55 8.47 8.04 1y4iA1 MET 124 HA -0.13 -0.03 0.31 -0.75 4.52 3.92 1y4iA1 MET 124 HB2 -0.35 0.18 0.09 -0.04 2.15 2.03 1y4iA1 MET 124 HB3 -0.19 0.22 -0.11 -0.04 2.03 1.91 1y4iA1 MET 124 HG2 -1.25 -0.07 -0.16 -0.04 2.63 1.11 1y4iA1 MET 124 HG3 -0.32 -0.03 -0.15 -0.04 2.56 2.01 1y4iA1 MET 124 HE3 0.15 -0.01 -0.25 -0.04 2.10 1.94 1y4iA1 PRO 125 HA -0.07 0.02 0.24 -0.51 4.44 4.12 1y4iA1 PRO 125 HB2 -0.09 0.05 -0.05 -0.04 2.28 2.15 1y4iA1 PRO 125 HB3 -0.06 -0.06 0.03 -0.04 2.02 1.88 1y4iA1 PRO 125 HG2 -0.11 0.25 0.01 -0.04 2.03 2.14 1y4iA1 PRO 125 HG3 -0.10 -0.04 0.08 -0.04 2.03 1.92 1y4iA1 PRO 125 HD2 -0.16 0.07 -0.75 -0.04 3.68 2.80 1y4iA1 PRO 125 HD3 -0.19 0.24 -0.14 -0.04 3.65 3.52 1y4iA1 LYS 126 H -0.26 0.40 -0.47 -0.55 8.42 7.53 1y4iA1 LYS 126 HA -0.13 0.04 0.50 -0.75 4.32 3.99 1y4iA1 LYS 126 HB2 -0.52 0.17 0.15 -0.04 1.87 1.63 1y4iA1 LYS 126 HB3 -0.29 -0.09 0.13 -0.04 1.79 1.50 1y4iA1 LYS 126 HG2 -0.10 -0.08 0.04 -0.04 1.46 1.27 1y4iA1 LYS 126 HG3 -0.12 0.08 0.03 -0.04 1.46 1.41 1y4iA1 LYS 126 HD2 -0.15 0.11 -0.02 -0.04 1.69 1.58 1y4iA1 LYS 126 HD3 -0.15 -0.08 0.01 -0.04 1.68 1.42 1y4iA1 LYS 126 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.88 1y4iA1 LYS 126 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1y4iA1 PHE 127 H -0.16 0.45 -0.39 -0.55 8.34 7.69 1y4iA1 PHE 127 HA 0.00 0.16 0.87 -0.75 4.62 4.89 1y4iA1 PHE 127 HB2 -0.02 0.10 0.06 -0.04 3.15 3.25 1y4iA1 PHE 127 HB3 0.01 -0.06 0.15 -0.04 3.06 3.12 1y4iA1 PHE 127 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 1y4iA1 PHE 127 HE2 0.08 -0.07 -0.08 -0.04 7.38 7.27 1y4iA1 PHE 127 HZ 0.06 -0.06 -0.05 -0.04 7.32 7.23 1y4iA1 GLY 128 H 0.01 0.41 -0.40 -0.55 8.43 7.91 1y4iA1 GLY 128 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 1y4iA1 GLY 128 HA3 0.05 -0.00 0.52 -0.51 4.01 4.07 1y4iA1 ILE 129 H 0.02 0.45 -0.24 -0.55 8.25 7.93 1y4iA1 ILE 129 HA 0.02 0.28 0.84 -0.75 4.18 4.56 1y4iA1 ILE 129 HB 0.00 -0.00 -0.08 -0.04 1.89 1.77 1y4iA1 ILE 129 HG12 0.03 0.05 -0.35 -0.04 1.49 1.18 1y4iA1 ILE 129 HG13 0.06 -0.05 -0.70 -0.04 1.21 0.48 1y4iA1 ILE 129 HG23 -0.04 -0.02 -0.39 -0.04 0.93 0.44 1y4iA1 ILE 129 HD13 0.08 -0.00 -0.33 -0.04 0.88 0.59 1y4iA1 ASN 130 H 0.03 0.46 0.17 -0.55 8.53 8.64 1y4iA1 ASN 130 HA -0.05 0.16 0.71 -0.75 4.76 4.82 1y4iA1 ASN 130 HB2 0.10 0.02 0.03 -0.04 2.88 2.98 1y4iA1 ASN 130 HB3 0.05 -0.02 0.02 -0.04 2.79 2.80 1y4iA1 ASN 130 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.90 1y4iA1 ASN 130 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1y4iA1 VAL 131 H -0.09 0.25 0.20 -0.55 8.24 8.05 1y4iA1 VAL 131 HA -0.41 0.24 1.09 -0.75 4.13 4.30 1y4iA1 VAL 131 HB -0.39 0.03 -0.03 -0.04 2.12 1.68 1y4iA1 VAL 131 HG13 -0.87 -0.04 -0.33 -0.04 0.97 -0.32 1y4iA1 VAL 131 HG23 -0.26 -0.01 -0.24 -0.04 0.95 0.40 1y4iA1 ARG 132 H -0.39 0.71 0.40 -0.55 8.46 8.63 1y4iA1 ARG 132 HA -0.05 0.15 1.00 -0.75 4.34 4.69 1y4iA1 ARG 132 HB2 0.07 0.02 0.14 -0.04 1.90 2.09 1y4iA1 ARG 132 HB3 0.04 0.01 -0.02 -0.04 1.80 1.79 1y4iA1 ARG 132 HG2 0.13 0.01 -0.12 -0.04 1.67 1.65 1y4iA1 ARG 132 HG3 0.55 0.03 -0.09 -0.04 1.67 2.12 1y4iA1 ARG 132 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 1y4iA1 ARG 132 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1y4iA1 PHE 133 H 0.12 0.17 0.15 -0.55 8.34 8.22 1y4iA1 PHE 133 HA -0.01 0.40 0.94 -0.75 4.62 5.20 1y4iA1 PHE 133 HB2 0.02 -0.03 0.09 -0.04 3.15 3.19 1y4iA1 PHE 133 HB3 0.05 -0.07 -0.07 -0.04 3.06 2.93 1y4iA1 PHE 133 HD2 -0.07 0.11 -0.12 -0.04 7.28 7.16 1y4iA1 PHE 133 HE2 -0.26 -0.00 -0.13 -0.04 7.38 6.95 1y4iA1 PHE 133 HZ -0.38 -0.06 -0.16 -0.04 7.32 6.68 1y4iA1 VAL 134 H 0.16 0.53 0.27 -0.55 8.24 8.65 1y4iA1 VAL 134 HA 0.09 0.20 0.80 -0.75 4.13 4.47 1y4iA1 VAL 134 HB 0.04 -0.07 -0.18 -0.04 2.12 1.87 1y4iA1 VAL 134 HG13 0.04 0.07 -0.43 -0.04 0.97 0.61 1y4iA1 VAL 134 HG23 0.03 -0.00 -0.41 -0.04 0.95 0.53 1y4iA1 ASP 135 H 0.05 0.25 0.10 -0.55 8.40 8.25 1y4iA1 ASP 135 HA 0.06 0.02 0.90 -0.75 4.63 4.86 1y4iA1 ASP 135 HB2 0.03 0.11 0.13 -0.04 2.71 2.94 1y4iA1 ASP 135 HB3 0.03 0.05 0.23 -0.04 2.70 2.97 1y4iA1 ALA 136 H 0.05 0.16 0.12 -0.55 8.40 8.18 1y4iA1 ALA 136 HA 0.02 0.14 0.10 -0.75 4.34 3.85 1y4iA1 ALA 136 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1y4iA1 GLY 137 H 0.03 0.01 -0.43 -0.55 8.43 7.49 1y4iA1 GLY 137 HA2 0.02 0.19 0.68 -0.51 4.01 4.39 1y4iA1 GLY 137 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 1y4iA1 LYS 138 H 0.02 0.44 -0.33 -0.55 8.42 7.99 1y4iA1 LYS 138 HA 0.01 0.22 0.83 -0.75 4.32 4.63 1y4iA1 LYS 138 HB2 0.02 0.10 0.27 -0.04 1.87 2.22 1y4iA1 LYS 138 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 1y4iA1 LYS 138 HG2 0.01 0.10 -0.06 -0.04 1.46 1.47 1y4iA1 LYS 138 HG3 0.02 -0.09 -0.17 -0.04 1.46 1.18 1y4iA1 LYS 138 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 1y4iA1 LYS 138 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1y4iA1 LYS 138 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1y4iA1 LYS 138 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1y4iA1 PRO 139 HA -0.00 0.06 0.31 -0.51 4.44 4.30 1y4iA1 PRO 139 HB2 -0.01 0.06 -0.06 -0.04 2.28 2.24 1y4iA1 PRO 139 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.00 1y4iA1 PRO 139 HG2 -0.00 0.06 0.04 -0.04 2.03 2.08 1y4iA1 PRO 139 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 1y4iA1 PRO 139 HD2 0.00 0.10 0.15 -0.04 3.68 3.89 1y4iA1 PRO 139 HD3 0.01 0.38 -0.23 -0.04 3.65 3.76 1y4iA1 GLU 140 H 0.00 0.11 -0.42 -0.55 8.60 7.75 1y4iA1 GLU 140 HA 0.00 0.11 0.48 -0.75 4.29 4.14 1y4iA1 GLU 140 HB2 0.01 0.06 -0.06 -0.04 2.09 2.05 1y4iA1 GLU 140 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 1y4iA1 GLU 140 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.20 1y4iA1 GLU 140 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 1y4iA1 GLU 141 H 0.01 0.46 -0.13 -0.55 8.60 8.39 1y4iA1 GLU 141 HA 0.01 0.11 0.54 -0.75 4.29 4.20 1y4iA1 GLU 141 HB2 0.02 0.11 0.02 -0.04 2.09 2.21 1y4iA1 GLU 141 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 1y4iA1 GLU 141 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 1y4iA1 GLU 141 HG3 0.02 0.01 0.13 -0.04 2.34 2.45 1y4iA1 ILE 142 H 0.01 0.21 -0.31 -0.55 8.25 7.61 1y4iA1 ILE 142 HA 0.01 0.05 0.35 -0.75 4.18 3.84 1y4iA1 ILE 142 HB -0.01 0.18 0.08 -0.04 1.89 2.10 1y4iA1 ILE 142 HG12 -0.00 0.00 -0.18 -0.04 1.49 1.27 1y4iA1 ILE 142 HG13 0.01 -0.07 -0.22 -0.04 1.21 0.89 1y4iA1 ILE 142 HG23 -0.02 0.01 -0.26 -0.04 0.93 0.62 1y4iA1 ILE 142 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1y4iA1 ARG 143 H 0.00 0.34 -0.17 -0.55 8.46 8.08 1y4iA1 ARG 143 HA -0.00 0.08 0.33 -0.75 4.34 3.99 1y4iA1 ARG 143 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 1y4iA1 ARG 143 HB3 0.00 0.01 0.14 -0.04 1.80 1.91 1y4iA1 ARG 143 HG2 -0.00 -0.05 -0.04 -0.04 1.67 1.53 1y4iA1 ARG 143 HG3 0.00 0.05 -0.28 -0.04 1.67 1.40 1y4iA1 ARG 143 HD2 -0.00 0.03 0.04 -0.04 3.22 3.24 1y4iA1 ARG 143 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1y4iA1 ALA 144 H 0.01 0.37 -0.34 -0.55 8.40 7.90 1y4iA1 ALA 144 HA 0.00 0.05 0.16 -0.75 4.34 3.79 1y4iA1 ALA 144 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1y4iA1 ALA 145 H 0.02 0.23 -0.69 -0.55 8.40 7.42 1y4iA1 ALA 145 HA 0.03 0.06 0.50 -0.75 4.34 4.18 1y4iA1 ALA 145 HB3 0.05 -0.02 -0.02 -0.04 1.41 1.37 1y4iA1 MET 146 H 0.02 0.36 -0.22 -0.55 8.47 8.09 1y4iA1 MET 146 HA 0.09 -0.08 0.38 -0.75 4.52 4.15 1y4iA1 MET 146 HB2 0.01 0.03 -0.01 -0.04 2.15 2.14 1y4iA1 MET 146 HB3 0.03 0.03 0.01 -0.04 2.03 2.05 1y4iA1 MET 146 HG2 0.01 0.20 0.18 -0.04 2.63 2.98 1y4iA1 MET 146 HG3 0.01 -0.06 0.01 -0.04 2.56 2.48 1y4iA1 MET 146 HE3 0.00 0.02 -0.09 -0.04 2.10 1.99 1y4iA1 ARG 147 H 0.07 0.14 0.22 -0.55 8.46 8.33 1y4iA1 ARG 147 HA -0.04 0.23 0.81 -0.75 4.34 4.59 1y4iA1 ARG 147 HB2 -0.16 -0.12 -0.01 -0.04 1.90 1.57 1y4iA1 ARG 147 HB3 -0.13 -0.01 0.12 -0.04 1.80 1.74 1y4iA1 ARG 147 HG2 -0.15 0.10 -0.20 -0.04 1.67 1.37 1y4iA1 ARG 147 HG3 -0.23 0.20 -0.36 -0.04 1.67 1.24 1y4iA1 ARG 147 HD2 -0.36 0.01 -0.08 -0.04 3.22 2.75 1y4iA1 ARG 147 HD3 -1.23 -0.04 -0.10 -0.04 3.22 1.81 1y4iA1 PRO 148 HA 0.00 0.17 0.50 -0.51 4.44 4.61 1y4iA1 PRO 148 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 1y4iA1 PRO 148 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1y4iA1 PRO 148 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1y4iA1 PRO 148 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1y4iA1 PRO 148 HD2 -0.05 0.07 0.21 -0.04 3.68 3.88 1y4iA1 PRO 148 HD3 -0.03 0.19 0.22 -0.04 3.65 3.98 1y4iA1 GLU 149 H -0.02 0.02 -0.30 -0.55 8.60 7.75 1y4iA1 GLU 149 HA 0.02 0.16 0.52 -0.75 4.29 4.23 1y4iA1 GLU 149 HB2 0.01 -0.08 -0.09 -0.04 2.09 1.89 1y4iA1 GLU 149 HB3 0.04 0.09 0.20 -0.04 1.99 2.28 1y4iA1 GLU 149 HG2 -0.01 0.11 0.06 -0.04 2.34 2.46 1y4iA1 GLU 149 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 1y4iA1 THR 150 H 0.06 0.39 -0.48 -0.55 8.28 7.70 1y4iA1 THR 150 HA 0.12 0.04 0.41 -0.75 4.39 4.20 1y4iA1 THR 150 HB 0.07 0.21 0.14 -0.04 4.32 4.70 1y4iA1 THR 150 HG23 0.01 -0.03 -0.21 -0.04 1.22 0.95 1y4iA1 LYS 151 H 0.01 0.48 0.49 -0.55 8.42 8.84 1y4iA1 LYS 151 HA 0.02 0.26 0.93 -0.75 4.32 4.77 1y4iA1 LYS 151 HB2 0.00 -0.04 0.12 -0.04 1.87 1.92 1y4iA1 LYS 151 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 1y4iA1 LYS 151 HG2 0.03 0.08 0.16 -0.04 1.46 1.69 1y4iA1 LYS 151 HG3 0.02 -0.01 0.09 -0.04 1.46 1.52 1y4iA1 LYS 151 HD2 0.02 -0.04 0.07 -0.04 1.69 1.70 1y4iA1 LYS 151 HD3 0.02 0.14 -0.14 -0.04 1.68 1.67 1y4iA1 LYS 151 HE2 0.02 -0.05 0.04 -0.04 2.99 2.95 1y4iA1 LYS 151 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1y4iA1 VAL 152 H -0.03 0.24 0.29 -0.55 8.24 8.19 1y4iA1 VAL 152 HA -0.01 0.22 0.81 -0.75 4.13 4.39 1y4iA1 VAL 152 HB -0.02 0.01 0.04 -0.04 2.12 2.10 1y4iA1 VAL 152 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.65 1y4iA1 VAL 152 HG23 0.03 -0.01 -0.43 -0.04 0.95 0.50 1y4iA1 VAL 153 H -0.03 0.72 0.32 -0.55 8.24 8.70 1y4iA1 VAL 153 HA -0.03 0.30 1.01 -0.75 4.13 4.66 1y4iA1 VAL 153 HB -0.06 -0.01 0.09 -0.04 2.12 2.10 1y4iA1 VAL 153 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.65 1y4iA1 VAL 153 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.77 1y4iA1 TYR 154 H 0.06 0.70 0.41 -0.55 8.29 8.92 1y4iA1 TYR 154 HA -0.03 0.29 1.13 -0.75 4.56 5.20 1y4iA1 TYR 154 HB2 -0.03 0.04 -0.18 -0.04 3.06 2.86 1y4iA1 TYR 154 HB3 -0.04 0.01 0.09 -0.04 2.98 3.00 1y4iA1 TYR 154 HD2 0.03 0.00 -0.16 -0.04 7.15 6.97 1y4iA1 TYR 154 HE2 0.06 -0.07 -0.18 -0.04 6.85 6.61 1y4iA1 ILE 155 H -0.48 0.71 0.40 -0.55 8.25 8.33 1y4iA1 ILE 155 HA -0.12 0.07 0.83 -0.75 4.18 4.20 1y4iA1 ILE 155 HB -0.07 0.01 -0.01 -0.04 1.89 1.78 1y4iA1 ILE 155 HG12 -0.15 0.10 -0.09 -0.04 1.49 1.32 1y4iA1 ILE 155 HG13 -0.16 -0.07 -0.13 -0.04 1.21 0.80 1y4iA1 ILE 155 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.58 1y4iA1 ILE 155 HD13 -0.07 0.00 -0.22 -0.04 0.88 0.55 1y4iA1 GLU 156 H -0.04 0.19 0.13 -0.55 8.60 8.33 1y4iA1 GLU 156 HA -0.12 0.17 0.80 -0.75 4.29 4.39 1y4iA1 GLU 156 HB2 0.09 -0.02 0.14 -0.04 2.09 2.26 1y4iA1 GLU 156 HB3 0.11 0.18 -0.13 -0.04 1.99 2.10 1y4iA1 GLU 156 HG2 0.00 0.05 0.13 -0.04 2.34 2.47 1y4iA1 GLU 156 HG3 0.07 -0.02 -0.01 -0.04 2.34 2.34 1y4iA1 THR 157 H -0.01 0.40 0.11 -0.55 8.28 8.24 1y4iA1 THR 157 HA 0.06 -0.01 0.16 -0.75 4.39 3.84 1y4iA1 THR 157 HB 0.00 0.06 -0.23 -0.04 4.32 4.10 1y4iA1 THR 157 HG23 -0.03 0.04 -0.10 -0.04 1.22 1.09 1y4iA1 PRO 158 HA 0.05 0.03 0.33 -0.51 4.44 4.34 1y4iA1 PRO 158 HB2 0.04 0.07 -0.13 -0.04 2.28 2.22 1y4iA1 PRO 158 HB3 0.01 0.11 -0.07 -0.04 2.02 2.04 1y4iA1 PRO 158 HG2 0.09 0.00 -0.01 -0.04 2.03 2.07 1y4iA1 PRO 158 HG3 0.01 0.13 0.01 -0.04 2.03 2.14 1y4iA1 PRO 158 HD2 0.12 0.05 0.40 -0.04 3.68 4.20 1y4iA1 PRO 158 HD3 0.03 0.12 -0.01 -0.04 3.65 3.74 1y4iA1 ALA 159 H 0.06 0.92 0.21 -0.55 8.40 9.05 1y4iA1 ALA 159 HA 0.12 0.13 0.45 -0.75 4.34 4.27 1y4iA1 ALA 159 HB3 0.06 -0.04 0.07 -0.04 1.41 1.46 1y4iA1 ASN 160 H 0.12 0.30 -0.03 -0.55 8.53 8.37 1y4iA1 ASN 160 HA 0.18 0.08 -0.19 -0.75 4.76 4.08 1y4iA1 ASN 160 HB2 0.26 -0.15 -0.17 -0.04 2.88 2.77 1y4iA1 ASN 160 HB3 0.14 0.10 -0.18 -0.04 2.79 2.80 1y4iA1 ASN 160 HD21 0.59 -0.00 -0.02 -0.04 7.03 7.55 1y4iA1 ASN 160 HD22 0.47 -0.17 -0.02 -0.04 7.74 7.98 1y4iA1 PRO 161 HA -0.03 0.12 0.50 -0.51 4.44 4.52 1y4iA1 PRO 161 HB2 -0.10 0.04 0.07 -0.04 2.28 2.24 1y4iA1 PRO 161 HB3 -0.07 0.04 -0.02 -0.04 2.02 1.93 1y4iA1 PRO 161 HG2 -0.05 0.18 0.06 -0.04 2.03 2.18 1y4iA1 PRO 161 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 1y4iA1 PRO 161 HD2 -0.00 0.00 -0.09 -0.04 3.68 3.55 1y4iA1 PRO 161 HD3 0.05 -0.02 0.01 -0.04 3.65 3.65 1y4iA1 THR 162 H -0.09 0.05 -0.05 -0.55 8.28 7.65 1y4iA1 THR 162 HA -0.19 0.21 0.32 -0.75 4.39 3.97 1y4iA1 THR 162 HB -0.80 0.02 0.10 -0.04 4.32 3.60 1y4iA1 THR 162 HG23 -0.46 0.01 -0.05 -0.04 1.22 0.68 1y4iA1 LEU 163 H -0.01 0.38 -0.36 -0.55 8.37 7.84 1y4iA1 LEU 163 HA 0.05 0.11 0.15 -0.75 4.35 3.90 1y4iA1 LEU 163 HB2 0.18 0.05 -0.30 -0.04 1.64 1.53 1y4iA1 LEU 163 HB3 0.06 -0.03 0.04 -0.04 1.64 1.66 1y4iA1 LEU 163 HG 0.03 0.04 -0.33 -0.04 1.64 1.34 1y4iA1 LEU 163 HD13 0.16 0.03 -0.17 -0.04 0.93 0.91 1y4iA1 LEU 163 HD23 -0.08 0.01 -0.16 -0.04 0.89 0.62 1y4iA1 SER 164 H 0.04 -0.05 -0.41 -0.55 8.46 7.50 1y4iA1 SER 164 HA 0.24 0.12 0.70 -0.75 4.49 4.81 1y4iA1 SER 164 HB2 0.06 0.02 0.09 -0.04 3.95 4.07 1y4iA1 SER 164 HB3 0.01 0.07 0.04 -0.04 3.93 4.01 1y4iA1 LEU 165 H 0.13 0.13 0.16 -0.55 8.37 8.24 1y4iA1 LEU 165 HA 0.03 0.09 0.64 -0.75 4.35 4.36 1y4iA1 LEU 165 HB2 0.04 -0.04 -0.00 -0.04 1.64 1.60 1y4iA1 LEU 165 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.62 1y4iA1 LEU 165 HG 0.06 -0.04 -0.01 -0.04 1.64 1.61 1y4iA1 LEU 165 HD13 -0.11 0.03 -0.02 -0.04 0.93 0.79 1y4iA1 LEU 165 HD23 -0.08 0.03 -0.16 -0.04 0.89 0.63 1y4iA1 VAL 166 H 0.00 0.25 0.10 -0.55 8.24 8.04 1y4iA1 VAL 166 HA 0.01 0.22 0.77 -0.75 4.13 4.37 1y4iA1 VAL 166 HB -0.02 -0.03 -0.12 -0.04 2.12 1.92 1y4iA1 VAL 166 HG13 -0.02 0.07 -0.23 -0.04 0.97 0.75 1y4iA1 VAL 166 HG23 0.01 -0.02 -0.31 -0.04 0.95 0.60 1y4iA1 ASP 167 H -0.01 0.25 0.03 -0.55 8.40 8.13 1y4iA1 ASP 167 HA -0.02 0.13 0.50 -0.75 4.63 4.49 1y4iA1 ASP 167 HB2 -0.01 0.08 0.10 -0.04 2.71 2.85 1y4iA1 ASP 167 HB3 -0.01 -0.01 0.21 -0.04 2.70 2.85 1y4iA1 ILE 168 H -0.03 0.34 0.20 -0.55 8.25 8.21 1y4iA1 ILE 168 HA -0.05 0.02 0.22 -0.75 4.18 3.62 1y4iA1 ILE 168 HB -0.04 0.04 0.09 -0.04 1.89 1.94 1y4iA1 ILE 168 HG12 -0.05 -0.06 -0.09 -0.04 1.49 1.24 1y4iA1 ILE 168 HG13 -0.04 0.14 0.00 -0.04 1.21 1.28 1y4iA1 ILE 168 HG23 -0.04 0.03 -0.23 -0.04 0.93 0.64 1y4iA1 ILE 168 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.76 1y4iA1 GLU 169 H -0.03 0.09 -0.10 -0.55 8.60 8.02 1y4iA1 GLU 169 HA -0.02 0.49 0.47 -0.75 4.29 4.47 1y4iA1 GLU 169 HB2 -0.02 0.01 0.15 -0.04 2.09 2.18 1y4iA1 GLU 169 HB3 -0.02 -0.08 0.06 -0.04 1.99 1.90 1y4iA1 GLU 169 HG2 -0.01 -0.06 -0.04 -0.04 2.34 2.20 1y4iA1 GLU 169 HG3 -0.00 0.24 0.13 -0.04 2.34 2.66 1y4iA1 THR 170 H -0.02 0.04 -0.32 -0.55 8.28 7.42 1y4iA1 THR 170 HA -0.02 0.11 0.31 -0.75 4.39 4.03 1y4iA1 THR 170 HB -0.02 0.05 0.11 -0.04 4.32 4.42 1y4iA1 THR 170 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1y4iA1 VAL 171 H -0.04 0.45 -0.14 -0.55 8.24 7.96 1y4iA1 VAL 171 HA -0.05 0.01 0.35 -0.75 4.13 3.68 1y4iA1 VAL 171 HB -0.06 0.07 0.01 -0.04 2.12 2.10 1y4iA1 VAL 171 HG13 -0.07 -0.01 -0.22 -0.04 0.97 0.64 1y4iA1 VAL 171 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.86 1y4iA1 ALA 172 H -0.08 0.72 -0.20 -0.55 8.40 8.29 1y4iA1 ALA 172 HA -0.32 -0.04 0.40 -0.75 4.34 3.61 1y4iA1 ALA 172 HB3 -0.09 0.07 -0.06 -0.04 1.41 1.29 1y4iA1 GLY 173 H -0.06 0.44 -0.24 -0.55 8.43 8.03 1y4iA1 GLY 173 HA2 0.03 0.03 0.46 -0.51 4.01 4.03 1y4iA1 GLY 173 HA3 -0.01 0.05 0.31 -0.51 4.01 3.85 1y4iA1 ILE 174 H -0.05 0.47 -0.07 -0.55 8.25 8.05 1y4iA1 ILE 174 HA -0.02 0.02 0.45 -0.75 4.18 3.89 1y4iA1 ILE 174 HB -0.05 0.05 0.10 -0.04 1.89 1.96 1y4iA1 ILE 174 HG12 -0.01 -0.02 -0.01 -0.04 1.49 1.41 1y4iA1 ILE 174 HG13 -0.02 0.13 0.05 -0.04 1.21 1.32 1y4iA1 ILE 174 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.65 1y4iA1 ILE 174 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.69 1y4iA1 ALA 175 H -0.14 0.60 -0.18 -0.55 8.40 8.13 1y4iA1 ALA 175 HA -0.05 0.01 0.31 -0.75 4.34 3.86 1y4iA1 ALA 175 HB3 -0.19 -0.00 -0.13 -0.04 1.41 1.05 1y4iA1 HIS 176 H -0.18 0.55 -0.19 -0.55 8.41 8.04 1y4iA1 HIS 176 HA -0.01 0.15 0.38 -0.75 4.63 4.40 1y4iA1 HIS 176 HB2 -0.01 0.03 0.20 -0.04 3.26 3.43 1y4iA1 HIS 176 HB3 -0.01 -0.08 0.09 -0.04 3.20 3.17 1y4iA1 HIS 176 HD2 -0.02 0.23 0.04 -0.04 6.97 7.17 1y4iA1 HIS 176 HE1 -0.02 0.48 0.14 -0.04 7.75 8.31 1y4iA1 GLN 177 H 0.05 0.54 -0.11 -0.55 8.47 8.40 1y4iA1 GLN 177 HA 0.04 -0.03 0.28 -0.75 4.36 3.89 1y4iA1 GLN 177 HB2 0.02 -0.01 0.13 -0.04 2.15 2.26 1y4iA1 GLN 177 HB3 0.01 0.11 0.14 -0.04 2.02 2.24 1y4iA1 GLN 177 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.28 1y4iA1 GLN 177 HG3 0.01 -0.00 0.04 -0.04 2.39 2.40 1y4iA1 GLN 177 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 1y4iA1 GLN 177 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1y4iA1 GLN 178 H 0.02 0.33 -0.42 -0.55 8.47 7.85 1y4iA1 GLN 178 HA 0.01 0.10 0.76 -0.75 4.36 4.48 1y4iA1 GLN 178 HB2 0.01 0.02 0.06 -0.04 2.15 2.19 1y4iA1 GLN 178 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1y4iA1 GLN 178 HG2 0.00 0.12 -0.00 -0.04 2.40 2.48 1y4iA1 GLN 178 HG3 0.00 -0.05 -0.02 -0.04 2.39 2.28 1y4iA1 GLN 178 HE21 0.00 -0.04 -0.10 -0.04 6.97 6.79 1y4iA1 GLN 178 HE22 0.00 -0.04 -0.14 -0.04 7.69 7.48 1y4iA1 GLY 179 H 0.05 0.67 -0.41 -0.55 8.43 8.19 1y4iA1 GLY 179 HA2 0.04 -0.03 0.36 -0.51 4.01 3.87 1y4iA1 GLY 179 HA3 0.02 -0.03 0.41 -0.51 4.01 3.90 1y4iA1 ALA 180 H 0.04 0.60 -0.14 -0.55 8.40 8.35 1y4iA1 ALA 180 HA 0.02 0.28 0.86 -0.75 4.34 4.75 1y4iA1 ALA 180 HB3 -0.00 -0.04 -0.26 -0.04 1.41 1.06 1y4iA1 LEU 181 H 0.01 0.61 0.29 -0.55 8.37 8.73 1y4iA1 LEU 181 HA 0.09 0.11 0.79 -0.75 4.35 4.58 1y4iA1 LEU 181 HB2 -0.05 0.01 0.10 -0.04 1.64 1.66 1y4iA1 LEU 181 HB3 -0.06 -0.09 0.04 -0.04 1.64 1.48 1y4iA1 LEU 181 HG -0.01 0.14 0.05 -0.04 1.64 1.78 1y4iA1 LEU 181 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.76 1y4iA1 LEU 181 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1y4iA1 LEU 182 H 0.02 0.14 0.22 -0.55 8.37 8.21 1y4iA1 LEU 182 HA -0.07 0.26 0.95 -0.75 4.35 4.74 1y4iA1 LEU 182 HB2 -0.19 0.12 0.10 -0.04 1.64 1.62 1y4iA1 LEU 182 HB3 -0.07 -0.21 0.15 -0.04 1.64 1.47 1y4iA1 LEU 182 HG -0.15 0.06 -0.21 -0.04 1.64 1.30 1y4iA1 LEU 182 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.61 1y4iA1 LEU 182 HD23 -0.09 0.01 -0.21 -0.04 0.89 0.56 1y4iA1 VAL 183 H -0.04 0.84 0.34 -0.55 8.24 8.83 1y4iA1 VAL 183 HA -0.06 0.26 1.02 -0.75 4.13 4.59 1y4iA1 VAL 183 HB 0.17 0.00 0.09 -0.04 2.12 2.34 1y4iA1 VAL 183 HG13 0.11 -0.03 -0.22 -0.04 0.97 0.79 1y4iA1 VAL 183 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 1y4iA1 VAL 184 H -0.10 0.67 0.38 -0.55 8.24 8.65 1y4iA1 VAL 184 HA -0.27 0.29 1.19 -0.75 4.13 4.58 1y4iA1 VAL 184 HB -0.10 -0.02 0.10 -0.04 2.12 2.06 1y4iA1 VAL 184 HG13 -0.12 -0.02 -0.27 -0.04 0.97 0.53 1y4iA1 VAL 184 HG23 -0.10 -0.00 -0.21 -0.04 0.95 0.61 1y4iA1 ASP 185 H -0.34 0.71 0.41 -0.55 8.40 8.63 1y4iA1 ASP 185 HA -0.16 0.21 0.98 -0.75 4.63 4.91 1y4iA1 ASP 185 HB2 -0.06 0.04 0.09 -0.04 2.71 2.74 1y4iA1 ASP 185 HB3 -0.12 -0.03 0.31 -0.04 2.70 2.82 1y4iA1 ASN 186 H -0.40 0.61 0.35 -0.55 8.53 8.55 1y4iA1 ASN 186 HA -0.10 0.23 0.65 -0.75 4.76 4.79 1y4iA1 ASN 186 HB2 -0.24 0.02 0.01 -0.04 2.88 2.62 1y4iA1 ASN 186 HB3 -0.72 0.01 0.02 -0.04 2.79 2.05 1y4iA1 ASN 186 HD21 0.11 0.61 -0.13 -0.04 7.03 7.58 1y4iA1 ASN 186 HD22 0.20 -0.08 -0.10 -0.04 7.74 7.72 1y4iA1 THR 187 H -0.19 0.07 -0.21 -0.55 8.28 7.40 1y4iA1 THR 187 HA 0.19 0.05 0.33 -0.75 4.39 4.20 1y4iA1 THR 187 HB -0.56 0.02 0.12 -0.04 4.32 3.86 1y4iA1 THR 187 HG23 -0.33 0.09 -0.01 -0.04 1.22 0.93 1y4iA1 PHE 188 H -0.04 0.09 -0.22 -0.55 8.34 7.61 1y4iA1 PHE 188 HA 0.22 0.09 0.10 -0.75 4.62 4.28 1y4iA1 PHE 188 HB2 0.07 0.06 -0.03 -0.04 3.15 3.21 1y4iA1 PHE 188 HB3 0.12 0.05 0.02 -0.04 3.06 3.22 1y4iA1 PHE 188 HD2 0.07 0.12 -0.10 -0.04 7.28 7.33 1y4iA1 PHE 188 HE2 0.03 -0.06 -0.09 -0.04 7.38 7.22 1y4iA1 PHE 188 HZ 0.05 -0.04 -0.06 -0.04 7.32 7.23 1y4iA1 MET 189 H 0.16 0.07 -0.28 -0.55 8.47 7.88 1y4iA1 MET 189 HA 0.09 0.13 0.78 -0.75 4.52 4.76 1y4iA1 MET 189 HB2 0.08 -0.01 0.14 -0.04 2.15 2.32 1y4iA1 MET 189 HB3 0.04 -0.05 -0.04 -0.04 2.03 1.94 1y4iA1 MET 189 HG2 0.10 -0.09 0.06 -0.04 2.63 2.65 1y4iA1 MET 189 HG3 0.03 0.03 0.01 -0.04 2.56 2.59 1y4iA1 MET 189 HE3 0.05 -0.03 -0.17 -0.04 2.10 1.91 1y4iA1 SER 190 H 0.21 0.49 0.12 -0.55 8.46 8.73 1y4iA1 SER 190 HA 0.31 -0.00 0.33 -0.75 4.49 4.38 1y4iA1 SER 190 HB2 0.11 -0.07 0.06 -0.04 3.95 4.01 1y4iA1 SER 190 HB3 0.17 0.10 -0.42 -0.04 3.93 3.74 1y4iA1 PRO 191 HA 0.17 0.22 0.38 -0.51 4.44 4.70 1y4iA1 PRO 191 HB2 0.33 0.00 0.02 -0.04 2.28 2.59 1y4iA1 PRO 191 HB3 0.32 0.12 -0.12 -0.04 2.02 2.30 1y4iA1 PRO 191 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1y4iA1 PRO 191 HG3 0.12 0.04 -0.03 -0.04 2.03 2.12 1y4iA1 PRO 191 HD2 -0.07 0.10 0.18 -0.04 3.68 3.86 1y4iA1 PRO 191 HD3 0.20 0.08 -0.00 -0.04 3.65 3.89 1y4iA1 TYR 192 H 0.27 0.07 -0.35 -0.55 8.29 7.73 1y4iA1 TYR 192 HA -0.13 0.06 0.22 -0.75 4.56 3.96 1y4iA1 TYR 192 HB2 0.15 -0.04 -0.02 -0.04 3.06 3.10 1y4iA1 TYR 192 HB3 0.02 0.08 -0.06 -0.04 2.98 2.98 1y4iA1 TYR 192 HD2 0.19 0.01 -0.13 -0.04 7.15 7.18 1y4iA1 TYR 192 HE2 0.09 -0.05 -0.05 -0.04 6.85 6.81 1y4iA1 CYS 193 H 0.06 0.41 -0.33 -0.55 8.50 8.10 1y4iA1 CYS 193 HA -0.13 0.05 0.82 -0.75 4.58 4.57 1y4iA1 CYS 193 HB2 0.02 0.08 0.13 -0.04 2.97 3.15 1y4iA1 CYS 193 HB3 -0.02 0.03 0.18 -0.04 2.97 3.13 1y4iA1 GLN 194 H -0.01 0.48 -0.07 -0.55 8.47 8.32 1y4iA1 GLN 194 HA -0.07 0.20 0.89 -0.75 4.36 4.63 1y4iA1 GLN 194 HB2 -0.02 0.01 -0.33 -0.04 2.15 1.77 1y4iA1 GLN 194 HB3 0.01 -0.08 -0.05 -0.04 2.02 1.85 1y4iA1 GLN 194 HG2 -0.03 -0.13 -0.18 -0.04 2.40 2.02 1y4iA1 GLN 194 HG3 -0.04 0.30 0.07 -0.04 2.39 2.67 1y4iA1 GLN 194 HE21 -0.01 0.19 -0.01 -0.04 6.97 7.10 1y4iA1 GLN 194 HE22 -0.02 -0.10 -0.06 -0.04 7.69 7.48 1y4iA1 GLN 195 H -0.05 0.23 0.06 -0.55 8.47 8.17 1y4iA1 GLN 195 HA 0.02 0.23 1.01 -0.75 4.36 4.87 1y4iA1 GLN 195 HB2 -0.05 -0.00 0.14 -0.04 2.15 2.20 1y4iA1 GLN 195 HB3 0.01 -0.04 0.11 -0.04 2.02 2.05 1y4iA1 GLN 195 HG2 0.04 0.08 0.02 -0.04 2.40 2.50 1y4iA1 GLN 195 HG3 -0.11 0.06 -0.33 -0.04 2.39 1.98 1y4iA1 GLN 195 HE21 0.06 -0.10 -0.01 -0.04 6.97 6.88 1y4iA1 GLN 195 HE22 0.09 0.18 0.06 -0.04 7.69 7.98 1y4iA1 PRO 196 HA -0.02 0.04 0.24 -0.51 4.44 4.19 1y4iA1 PRO 196 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.21 1y4iA1 PRO 196 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.90 1y4iA1 PRO 196 HG2 -0.07 0.01 -0.03 -0.04 2.03 1.89 1y4iA1 PRO 196 HG3 -0.04 0.05 -0.05 -0.04 2.03 1.94 1y4iA1 PRO 196 HD2 0.01 0.12 0.10 -0.04 3.68 3.88 1y4iA1 PRO 196 HD3 0.00 0.29 -0.35 -0.04 3.65 3.55 1y4iA1 LEU 197 H 0.01 0.20 -0.21 -0.55 8.37 7.83 1y4iA1 LEU 197 HA 0.01 0.20 0.42 -0.75 4.35 4.23 1y4iA1 LEU 197 HB2 0.03 0.28 -0.07 -0.04 1.64 1.84 1y4iA1 LEU 197 HB3 0.02 0.05 -0.04 -0.04 1.64 1.63 1y4iA1 LEU 197 HG 0.03 -0.10 -0.11 -0.04 1.64 1.42 1y4iA1 LEU 197 HD13 0.05 0.02 -0.28 -0.04 0.93 0.67 1y4iA1 LEU 197 HD23 0.01 -0.02 -0.45 -0.04 0.89 0.38 1y4iA1 GLN 198 H 0.01 0.38 -0.26 -0.55 8.47 8.05 1y4iA1 GLN 198 HA 0.01 0.09 0.50 -0.75 4.36 4.20 1y4iA1 GLN 198 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 1y4iA1 GLN 198 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 1y4iA1 GLN 198 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 1y4iA1 GLN 198 HG3 -0.01 -0.04 0.13 -0.04 2.39 2.44 1y4iA1 GLN 198 HE21 0.02 0.01 0.00 -0.04 6.97 6.97 1y4iA1 GLN 198 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1y4iA1 LEU 199 H -0.01 0.25 -0.46 -0.55 8.37 7.61 1y4iA1 LEU 199 HA -0.01 0.18 0.76 -0.75 4.35 4.52 1y4iA1 LEU 199 HB2 -0.02 0.03 0.02 -0.04 1.64 1.63 1y4iA1 LEU 199 HB3 -0.02 -0.20 0.07 -0.04 1.64 1.45 1y4iA1 LEU 199 HG -0.03 0.13 -0.13 -0.04 1.64 1.58 1y4iA1 LEU 199 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.81 1y4iA1 LEU 199 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 1y4iA1 GLY 200 H 0.02 0.36 -0.28 -0.55 8.43 7.98 1y4iA1 GLY 200 HA2 0.07 0.06 0.24 -0.51 4.01 3.87 1y4iA1 GLY 200 HA3 0.07 0.09 0.66 -0.51 4.01 4.32 1y4iA1 ALA 201 H 0.00 0.26 -0.09 -0.55 8.40 8.02 1y4iA1 ALA 201 HA -0.01 -0.02 0.53 -0.75 4.34 4.09 1y4iA1 ALA 201 HB3 -0.03 -0.03 -0.22 -0.04 1.41 1.09 1y4iA1 ASP 202 H 0.02 0.31 0.37 -0.55 8.40 8.55 1y4iA1 ASP 202 HA 0.01 0.18 0.84 -0.75 4.63 4.92 1y4iA1 ASP 202 HB2 -0.05 0.03 0.17 -0.04 2.71 2.82 1y4iA1 ASP 202 HB3 -0.05 -0.07 0.12 -0.04 2.70 2.66 1y4iA1 ILE 203 H -0.05 0.39 0.28 -0.55 8.25 8.33 1y4iA1 ILE 203 HA -0.01 0.34 1.04 -0.75 4.18 4.80 1y4iA1 ILE 203 HB -0.14 -0.06 0.05 -0.04 1.89 1.69 1y4iA1 ILE 203 HG12 -0.46 -0.02 -0.06 -0.04 1.49 0.90 1y4iA1 ILE 203 HG13 -0.28 -0.07 -0.63 -0.04 1.21 0.19 1y4iA1 ILE 203 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 1y4iA1 ILE 203 HD13 -0.99 0.00 -0.12 -0.04 0.88 -0.27 1y4iA1 VAL 204 H 0.03 0.63 0.38 -0.55 8.24 8.74 1y4iA1 VAL 204 HA -0.07 0.25 1.10 -0.75 4.13 4.66 1y4iA1 VAL 204 HB -0.04 -0.03 0.07 -0.04 2.12 2.08 1y4iA1 VAL 204 HG13 0.06 0.01 0.03 -0.04 0.97 1.03 1y4iA1 VAL 204 HG23 -0.16 -0.01 -0.09 -0.04 0.95 0.65 1y4iA1 VAL 205 H -0.12 0.58 0.40 -0.55 8.24 8.55 1y4iA1 VAL 205 HA 0.04 0.38 1.15 -0.75 4.13 4.95 1y4iA1 VAL 205 HB 0.04 -0.04 -0.03 -0.04 2.12 2.05 1y4iA1 VAL 205 HG13 0.09 0.02 -0.24 -0.04 0.97 0.79 1y4iA1 VAL 205 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.80 1y4iA1 HIS 206 H 0.12 0.59 0.40 -0.55 8.41 8.97 1y4iA1 HIS 206 HA -0.05 0.08 1.00 -0.75 4.63 4.91 1y4iA1 HIS 206 HB2 0.00 -0.03 -0.05 -0.04 3.26 3.14 1y4iA1 HIS 206 HB3 -0.02 0.09 -0.28 -0.04 3.20 2.95 1y4iA1 HIS 206 HD2 0.03 0.02 -0.29 -0.04 6.97 6.69 1y4iA1 HIS 206 HE1 0.05 0.06 -0.09 -0.04 7.75 7.73 1y4iA1 SER 207 H -0.06 0.16 0.18 -0.55 8.46 8.19 1y4iA1 SER 207 HA -0.02 0.14 1.03 -0.75 4.49 4.89 1y4iA1 SER 207 HB2 -0.16 -0.08 0.24 -0.04 3.95 3.90 1y4iA1 SER 207 HB3 -0.18 0.10 0.25 -0.04 3.93 4.06 1y4iA1 VAL 208 H -0.00 0.31 -0.09 -0.55 8.24 7.91 1y4iA1 VAL 208 HA -0.02 0.11 0.46 -0.75 4.13 3.92 1y4iA1 VAL 208 HB -0.03 0.03 -0.01 -0.04 2.12 2.07 1y4iA1 VAL 208 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.66 1y4iA1 VAL 208 HG23 -0.01 -0.01 -0.43 -0.04 0.95 0.46 1y4iA1 THR 209 H -0.03 0.02 -0.36 -0.55 8.28 7.36 1y4iA1 THR 209 HA -0.02 0.33 0.22 -0.75 4.39 4.17 1y4iA1 THR 209 HB -0.06 0.02 0.09 -0.04 4.32 4.33 1y4iA1 THR 209 HG23 -0.02 0.05 0.10 -0.04 1.22 1.31 1y4iA1 TYR 211 HA -0.01 0.12 0.31 -0.75 4.56 4.23 1y4iA1 TYR 211 HB2 0.03 0.00 -0.03 -0.04 3.06 3.03 1y4iA1 TYR 211 HB3 0.03 -0.00 -0.15 -0.04 2.98 2.81 1y4iA1 TYR 211 HD2 -0.01 0.11 -0.03 -0.04 7.15 7.18 1y4iA1 TYR 211 HE2 -0.42 0.09 0.03 -0.04 6.85 6.51 1y4iA1 ILE 212 H 0.05 0.12 0.10 -0.55 8.25 7.97 1y4iA1 ILE 212 HA 0.03 0.06 0.34 -0.75 4.18 3.86 1y4iA1 ILE 212 HB -0.06 -0.14 0.18 -0.04 1.89 1.83 1y4iA1 ILE 212 HG12 -0.14 0.05 0.03 -0.04 1.49 1.39 1y4iA1 ILE 212 HG13 -0.10 0.04 0.04 -0.04 1.21 1.15 1y4iA1 ILE 212 HG23 -0.06 0.00 -0.12 -0.04 0.93 0.71 1y4iA1 ILE 212 HD13 -0.67 -0.03 -0.09 -0.04 0.88 0.05 1y4iA1 ASN 213 H 0.00 0.46 -0.00 -0.55 8.53 8.44 1y4iA1 ASN 213 HA 0.01 0.14 0.64 -0.75 4.76 4.80 1y4iA1 ASN 213 HB2 -0.01 -0.09 -0.05 -0.04 2.88 2.69 1y4iA1 ASN 213 HB3 0.01 0.09 0.04 -0.04 2.79 2.89 1y4iA1 ASN 213 HD21 0.05 0.03 -0.18 -0.04 7.03 6.89 1y4iA1 ASN 213 HD22 0.04 0.01 -0.09 -0.04 7.74 7.66 1y4iA1 GLY 214 H 0.02 0.14 -0.31 -0.55 8.43 7.74 1y4iA1 GLY 214 HA2 0.01 0.41 0.40 -0.51 4.01 4.31 1y4iA1 GLY 214 HA3 0.04 0.21 -0.02 -0.51 4.01 3.73 1y4iA1 HIS 215 H 0.16 0.02 -0.53 -0.55 8.41 7.51 1y4iA1 HIS 215 HA 0.01 0.18 0.92 -0.75 4.63 4.99 1y4iA1 HIS 215 HB2 -0.03 -0.04 -0.03 -0.04 3.26 3.12 1y4iA1 HIS 215 HB3 -0.01 -0.03 0.09 -0.04 3.20 3.21 1y4iA1 HIS 215 HD2 -0.01 -0.06 0.00 -0.04 6.97 6.85 1y4iA1 HIS 215 HE1 -0.05 0.13 0.07 -0.04 7.75 7.86 1y4iA1 GLY 216 H 0.03 0.16 -0.13 -0.55 8.43 7.95 1y4iA1 GLY 216 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 1y4iA1 GLY 216 HA3 0.03 0.06 0.26 -0.51 4.01 3.85 1y4iA1 ASP 217 H 0.04 -0.07 -0.17 -0.55 8.40 7.66 1y4iA1 ASP 217 HA 0.04 0.20 0.76 -0.75 4.63 4.87 1y4iA1 ASP 217 HB2 0.05 -0.03 0.09 -0.04 2.71 2.78 1y4iA1 ASP 217 HB3 0.05 0.14 -0.24 -0.04 2.70 2.61 1y4iA1 VAL 218 H 0.02 0.12 0.04 -0.55 8.24 7.87 1y4iA1 VAL 218 HA 0.02 0.20 0.89 -0.75 4.13 4.49 1y4iA1 VAL 218 HB -0.01 -0.06 -0.10 -0.04 2.12 1.91 1y4iA1 VAL 218 HG13 -0.01 -0.02 -0.37 -0.04 0.97 0.53 1y4iA1 VAL 218 HG23 -0.05 0.01 -0.30 -0.04 0.95 0.57 1y4iA1 ILE 219 H 0.03 0.24 0.13 -0.55 8.25 8.10 1y4iA1 ILE 219 HA 0.00 0.04 0.89 -0.75 4.18 4.36 1y4iA1 ILE 219 HB 0.03 0.06 0.20 -0.04 1.89 2.13 1y4iA1 ILE 219 HG12 0.02 -0.04 0.04 -0.04 1.49 1.46 1y4iA1 ILE 219 HG13 0.02 -0.01 -0.24 -0.04 1.21 0.94 1y4iA1 ILE 219 HG23 0.02 0.04 0.01 -0.04 0.93 0.95 1y4iA1 ILE 219 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 1y4iA1 GLY 220 H -0.01 0.10 0.17 -0.55 8.43 8.14 1y4iA1 GLY 220 HA2 0.01 0.28 0.27 -0.51 4.01 4.06 1y4iA1 GLY 220 HA3 0.00 0.10 -0.01 -0.51 4.01 3.59 1y4iA1 GLY 221 H 0.01 0.60 0.22 -0.55 8.43 8.72 1y4iA1 GLY 221 HA2 0.02 0.04 0.98 -0.51 4.01 4.53 1y4iA1 GLY 221 HA3 0.01 0.11 0.05 -0.51 4.01 3.67 1y4iA1 ILE 222 H 0.07 0.46 0.42 -0.55 8.25 8.66 1y4iA1 ILE 222 HA 0.04 0.28 0.78 -0.75 4.18 4.52 1y4iA1 ILE 222 HB 0.02 -0.02 -0.19 -0.04 1.89 1.66 1y4iA1 ILE 222 HG12 0.05 0.03 -0.16 -0.04 1.49 1.37 1y4iA1 ILE 222 HG13 0.04 0.02 -0.00 -0.04 1.21 1.23 1y4iA1 ILE 222 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.82 1y4iA1 ILE 222 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.68 1y4iA1 ILE 223 H 0.05 0.58 0.39 -0.55 8.25 8.72 1y4iA1 ILE 223 HA 0.10 0.25 1.10 -0.75 4.18 4.87 1y4iA1 ILE 223 HB 0.06 -0.02 0.11 -0.04 1.89 2.00 1y4iA1 ILE 223 HG12 0.09 0.07 -0.03 -0.04 1.49 1.58 1y4iA1 ILE 223 HG13 0.05 -0.18 -0.34 -0.04 1.21 0.70 1y4iA1 ILE 223 HG23 0.28 0.00 -0.10 -0.04 0.93 1.07 1y4iA1 ILE 223 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 1y4iA1 VAL 224 H 0.11 0.64 0.39 -0.55 8.24 8.83 1y4iA1 VAL 224 HA 0.09 0.30 1.00 -0.75 4.13 4.77 1y4iA1 VAL 224 HB 0.10 -0.08 0.06 -0.04 2.12 2.15 1y4iA1 VAL 224 HG13 0.07 0.05 -0.11 -0.04 0.97 0.94 1y4iA1 VAL 224 HG23 0.10 0.01 -0.33 -0.04 0.95 0.68 1y4iA1 GLY 225 H 0.10 0.56 0.29 -0.55 8.43 8.84 1y4iA1 GLY 225 HA2 0.08 0.21 0.58 -0.51 4.01 4.37 1y4iA1 GLY 225 HA3 0.19 0.05 0.47 -0.51 4.01 4.21 1y4iA1 LYS 226 H 0.12 0.26 0.25 -0.55 8.42 8.49 1y4iA1 LYS 226 HA 0.06 0.08 0.56 -0.75 4.32 4.26 1y4iA1 LYS 226 HB2 0.12 -0.09 0.16 -0.04 1.87 2.02 1y4iA1 LYS 226 HB3 0.06 -0.05 0.12 -0.04 1.79 1.88 1y4iA1 LYS 226 HG2 0.04 0.10 0.20 -0.04 1.46 1.75 1y4iA1 LYS 226 HG3 0.03 0.07 0.11 -0.04 1.46 1.62 1y4iA1 LYS 226 HD2 0.02 -0.01 0.10 -0.04 1.69 1.75 1y4iA1 LYS 226 HD3 0.03 -0.06 0.10 -0.04 1.68 1.70 1y4iA1 LYS 226 HE2 0.00 0.03 0.05 -0.04 2.99 3.03 1y4iA1 LYS 226 HE3 0.01 0.08 0.07 -0.04 2.99 3.11 1y4iA1 GLN 227 H 0.04 0.22 0.22 -0.55 8.47 8.40 1y4iA1 GLN 227 HA 0.02 0.09 0.31 -0.75 4.36 4.03 1y4iA1 GLN 227 HB2 0.02 -0.04 0.14 -0.04 2.15 2.23 1y4iA1 GLN 227 HB3 0.01 0.07 -0.13 -0.04 2.02 1.94 1y4iA1 GLN 227 HG2 0.01 -0.01 0.03 -0.04 2.40 2.38 1y4iA1 GLN 227 HG3 -0.00 0.06 0.03 -0.04 2.39 2.44 1y4iA1 GLN 227 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 1y4iA1 GLN 227 HE22 -0.01 0.10 -0.01 -0.04 7.69 7.73 1y4iA1 GLU 228 H 0.05 0.09 -0.17 -0.55 8.60 8.02 1y4iA1 GLU 228 HA 0.03 0.11 0.37 -0.75 4.29 4.05 1y4iA1 GLU 228 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 1y4iA1 GLU 228 HB3 0.07 -0.06 0.04 -0.04 1.99 1.99 1y4iA1 GLU 228 HG2 0.07 0.03 -0.30 -0.04 2.34 2.11 1y4iA1 GLU 228 HG3 0.04 0.02 0.00 -0.04 2.34 2.36 1y4iA1 PHE 229 H 0.18 0.07 -0.28 -0.55 8.34 7.76 1y4iA1 PHE 229 HA 0.01 0.14 0.53 -0.75 4.62 4.55 1y4iA1 PHE 229 HB2 0.01 0.04 0.06 -0.04 3.15 3.23 1y4iA1 PHE 229 HB3 0.01 0.01 0.11 -0.04 3.06 3.15 1y4iA1 PHE 229 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 1y4iA1 PHE 229 HE2 0.01 0.05 -0.13 -0.04 7.38 7.28 1y4iA1 PHE 229 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.19 1y4iA1 ILE 230 H -0.00 0.61 -0.13 -0.55 8.25 8.19 1y4iA1 ILE 230 HA -0.53 -0.02 0.19 -0.75 4.18 3.07 1y4iA1 ILE 230 HB -0.05 0.04 -0.06 -0.04 1.89 1.78 1y4iA1 ILE 230 HG12 0.13 0.04 -0.28 -0.04 1.49 1.34 1y4iA1 ILE 230 HG13 0.04 0.06 -0.37 -0.04 1.21 0.90 1y4iA1 ILE 230 HG23 -0.11 -0.00 -0.31 -0.04 0.93 0.46 1y4iA1 ILE 230 HD13 0.02 -0.04 -0.36 -0.04 0.88 0.46 1y4iA1 ASP 231 H -0.07 0.74 -0.15 -0.55 8.40 8.37 1y4iA1 ASP 231 HA -0.07 0.02 0.51 -0.75 4.63 4.33 1y4iA1 ASP 231 HB2 0.03 0.12 0.08 -0.04 2.71 2.90 1y4iA1 ASP 231 HB3 0.16 -0.02 -0.04 -0.04 2.70 2.76 1y4iA1 GLN 232 H -0.12 0.41 -0.35 -0.55 8.47 7.87 1y4iA1 GLN 232 HA 0.00 0.06 0.58 -0.75 4.36 4.25 1y4iA1 GLN 232 HB2 -0.08 0.14 0.15 -0.04 2.15 2.31 1y4iA1 GLN 232 HB3 -0.01 0.00 -0.01 -0.04 2.02 1.96 1y4iA1 GLN 232 HG2 0.02 0.19 0.09 -0.04 2.40 2.66 1y4iA1 GLN 232 HG3 0.05 0.01 0.02 -0.04 2.39 2.43 1y4iA1 GLN 232 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1y4iA1 GLN 232 HE22 0.03 0.01 -0.06 -0.04 7.69 7.63 1y4iA1 ALA 233 H -0.49 0.63 -0.01 -0.55 8.40 7.98 1y4iA1 ALA 233 HA -0.19 0.03 0.43 -0.75 4.34 3.85 1y4iA1 ALA 233 HB3 -0.58 0.01 -0.01 -0.04 1.41 0.80 1y4iA1 ARG 234 H -0.28 0.50 -0.39 -0.55 8.46 7.74 1y4iA1 ARG 234 HA -0.24 -0.00 0.49 -0.75 4.34 3.84 1y4iA1 ARG 234 HB2 -0.37 0.06 0.08 -0.04 1.90 1.63 1y4iA1 ARG 234 HB3 -0.76 0.08 0.17 -0.04 1.80 1.24 1y4iA1 ARG 234 HG2 -0.76 -0.06 -0.21 -0.04 1.67 0.59 1y4iA1 ARG 234 HG3 -0.34 -0.02 0.04 -0.04 1.67 1.31 1y4iA1 ARG 234 HD2 -1.25 0.01 -0.08 -0.04 3.22 1.85 1y4iA1 ARG 234 HD3 -0.37 0.04 -0.16 -0.04 3.22 2.69 1y4iA1 PHE 235 H -0.20 0.71 0.09 -0.55 8.34 8.38 1y4iA1 PHE 235 HA -0.05 0.03 0.38 -0.75 4.62 4.23 1y4iA1 PHE 235 HB2 -0.07 0.15 0.13 -0.04 3.15 3.32 1y4iA1 PHE 235 HB3 -0.07 -0.02 0.11 -0.04 3.06 3.04 1y4iA1 PHE 235 HD2 -0.07 0.05 0.04 -0.04 7.28 7.26 1y4iA1 PHE 235 HE2 -0.06 -0.03 -0.05 -0.04 7.38 7.19 1y4iA1 PHE 235 HZ -0.06 0.04 -0.17 -0.04 7.32 7.08 1y4iA1 VAL 236 H -0.01 0.35 -0.27 -0.55 8.24 7.77 1y4iA1 VAL 236 HA 0.02 0.18 0.88 -0.75 4.13 4.46 1y4iA1 VAL 236 HB -0.00 0.16 0.14 -0.04 2.12 2.38 1y4iA1 VAL 236 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 1y4iA1 VAL 236 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.83 1y4iA1 GLY 237 H -0.06 0.44 0.09 -0.55 8.43 8.36 1y4iA1 GLY 237 HA2 -0.02 0.09 0.29 -0.51 4.01 3.86 1y4iA1 GLY 237 HA3 -0.04 0.12 0.37 -0.51 4.01 3.95 1y4iA1 LEU 238 H -0.07 0.62 0.06 -0.55 8.37 8.43 1y4iA1 LEU 238 HA -0.03 -0.17 0.53 -0.75 4.35 3.93 1y4iA1 LEU 238 HB2 -0.09 0.21 0.25 -0.04 1.64 1.97 1y4iA1 LEU 238 HB3 -0.06 0.11 0.08 -0.04 1.64 1.73 1y4iA1 LEU 238 HG -0.02 -0.10 -0.25 -0.04 1.64 1.22 1y4iA1 LEU 238 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1y4iA1 LEU 238 HD23 -0.06 0.04 -0.03 -0.04 0.89 0.80 1y4iA1 LYS 239 H -0.03 0.38 -0.23 -0.55 8.42 7.98 1y4iA1 LYS 239 HA 0.02 -0.04 0.10 -0.75 4.32 3.65 1y4iA1 LYS 239 HB2 0.05 0.02 0.06 -0.04 1.87 1.96 1y4iA1 LYS 239 HB3 0.05 0.19 -0.20 -0.04 1.79 1.79 1y4iA1 LYS 239 HG2 0.05 0.02 -0.12 -0.04 1.46 1.36 1y4iA1 LYS 239 HG3 0.07 -0.11 0.02 -0.04 1.46 1.40 1y4iA1 LYS 239 HD2 0.06 -0.09 0.01 -0.04 1.69 1.63 1y4iA1 LYS 239 HD3 0.16 -0.02 0.05 -0.04 1.68 1.84 1y4iA1 LYS 239 HE2 0.01 -0.05 0.05 -0.04 2.99 2.95 1y4iA1 LYS 239 HE3 0.05 0.25 0.06 -0.04 2.99 3.31 1y4iA1 ASP 240 H 0.00 0.31 -0.47 -0.55 8.40 7.69 1y4iA1 ASP 240 HA 0.01 0.15 0.88 -0.75 4.63 4.92 1y4iA1 ASP 240 HB2 0.00 0.30 0.17 -0.04 2.71 3.15 1y4iA1 ASP 240 HB3 -0.00 -0.05 -0.00 -0.04 2.70 2.60 1y4iA1 ILE 241 H -0.01 0.26 -0.07 -0.55 8.25 7.88 1y4iA1 ILE 241 HA -0.02 0.19 0.63 -0.75 4.18 4.22 1y4iA1 ILE 241 HB -0.02 0.02 0.19 -0.04 1.89 2.04 1y4iA1 ILE 241 HG12 -0.03 0.00 -0.14 -0.04 1.49 1.28 1y4iA1 ILE 241 HG13 -0.01 0.04 -0.13 -0.04 1.21 1.06 1y4iA1 ILE 241 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.68 1y4iA1 ILE 241 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 1y4iA1 THR 242 H -0.01 0.54 0.30 -0.55 8.28 8.55 1y4iA1 THR 242 HA -0.00 0.20 0.75 -0.75 4.39 4.59 1y4iA1 THR 242 HB -0.01 -0.08 0.02 -0.04 4.32 4.22 1y4iA1 THR 242 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.04 1y4iA1 GLY 243 H -0.00 0.37 0.02 -0.55 8.43 8.28 1y4iA1 GLY 243 HA2 0.01 0.24 0.27 -0.51 4.01 4.01 1y4iA1 GLY 243 HA3 0.01 0.06 0.38 -0.51 4.01 3.96 1y4iA1 GLY 244 H -0.01 0.06 -0.27 -0.55 8.43 7.67 1y4iA1 GLY 244 HA2 0.01 0.18 0.16 -0.51 4.01 3.85 1y4iA1 GLY 244 HA3 -0.00 -0.13 0.25 -0.51 4.01 3.63 1y4iA1 CYS 245 H 0.02 0.59 -0.13 -0.55 8.50 8.42 1y4iA1 CYS 245 HA 0.01 0.08 0.44 -0.75 4.58 4.36 1y4iA1 CYS 245 HB2 0.03 0.04 0.06 -0.04 2.97 3.06 1y4iA1 CYS 245 HB3 0.04 0.08 -0.01 -0.04 2.97 3.04 1y4iA1 MET 246 H 0.03 0.21 0.03 -0.55 8.47 8.18 1y4iA1 MET 246 HA 0.04 0.11 0.65 -0.75 4.52 4.57 1y4iA1 MET 246 HB2 0.03 0.05 -0.21 -0.04 2.15 1.98 1y4iA1 MET 246 HB3 0.03 -0.02 -0.08 -0.04 2.03 1.93 1y4iA1 MET 246 HG2 0.06 0.15 -0.36 -0.04 2.63 2.44 1y4iA1 MET 246 HG3 0.04 0.00 -0.04 -0.04 2.56 2.52 1y4iA1 MET 246 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 1y4iA1 SER 247 H 0.07 0.13 0.11 -0.55 8.46 8.23 1y4iA1 SER 247 HA 0.08 0.25 0.51 -0.75 4.49 4.58 1y4iA1 SER 247 HB2 0.11 0.02 0.12 -0.04 3.95 4.15 1y4iA1 SER 247 HB3 0.08 0.13 0.12 -0.04 3.93 4.22 1y4iA1 PRO 248 HA 0.14 0.05 0.32 -0.51 4.44 4.44 1y4iA1 PRO 248 HB2 0.13 -0.04 -0.17 -0.04 2.28 2.17 1y4iA1 PRO 248 HB3 0.17 -0.05 0.03 -0.04 2.02 2.13 1y4iA1 PRO 248 HG2 0.11 0.12 0.24 -0.04 2.03 2.45 1y4iA1 PRO 248 HG3 0.14 0.07 0.18 -0.04 2.03 2.38 1y4iA1 PRO 248 HD2 0.10 0.05 0.22 -0.04 3.68 4.01 1y4iA1 PRO 248 HD3 0.09 0.26 0.29 -0.04 3.65 4.26 1y4iA1 PHE 249 H 0.25 0.16 -0.21 -0.55 8.34 7.98 1y4iA1 PHE 249 HA 0.10 0.10 0.44 -0.75 4.62 4.50 1y4iA1 PHE 249 HB2 -0.01 0.03 0.06 -0.04 3.15 3.19 1y4iA1 PHE 249 HB3 0.04 -0.02 0.01 -0.04 3.06 3.05 1y4iA1 PHE 249 HD2 -0.04 -0.02 -0.05 -0.04 7.28 7.13 1y4iA1 PHE 249 HE2 0.00 0.04 -0.02 -0.04 7.38 7.36 1y4iA1 PHE 249 HZ 0.09 0.04 -0.02 -0.04 7.32 7.39 1y4iA1 ASN 250 H 0.17 0.10 -0.22 -0.55 8.53 8.04 1y4iA1 ASN 250 HA -0.09 0.08 0.53 -0.75 4.76 4.52 1y4iA1 ASN 250 HB2 0.08 0.00 0.16 -0.04 2.88 3.08 1y4iA1 ASN 250 HB3 0.03 0.02 -0.02 -0.04 2.79 2.77 1y4iA1 ASN 250 HD21 0.06 -0.05 0.15 -0.04 7.03 7.15 1y4iA1 ASN 250 HD22 0.04 0.20 0.14 -0.04 7.74 8.07 1y4iA1 ALA 251 H 0.09 0.43 -0.30 -0.55 8.40 8.07 1y4iA1 ALA 251 HA 0.02 0.03 0.35 -0.75 4.34 3.99 1y4iA1 ALA 251 HB3 0.09 0.03 -0.08 -0.04 1.41 1.41 1y4iA1 TRP 252 H 0.22 0.46 -0.17 -0.55 7.97 7.93 1y4iA1 TRP 252 HA -0.04 0.09 0.42 -0.75 4.62 4.33 1y4iA1 TRP 252 HB2 0.00 -0.02 0.10 -0.04 3.23 3.28 1y4iA1 TRP 252 HB3 -0.15 0.06 0.17 -0.04 3.23 3.27 1y4iA1 TRP 252 HD1 0.01 0.05 -0.14 -0.04 7.22 7.09 1y4iA1 TRP 252 HE1 -0.02 0.13 -0.06 -0.04 10.20 10.21 1y4iA1 TRP 252 HE3 -0.32 0.03 -0.11 -0.04 7.59 7.14 1y4iA1 TRP 252 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.33 1y4iA1 TRP 252 HZ3 -0.02 -0.00 -0.05 -0.04 7.13 7.02 1y4iA1 TRP 252 HH2 -0.00 0.00 -0.03 -0.04 7.19 7.11 1y4iA1 LEU 253 H -0.09 0.54 -0.11 -0.55 8.37 8.16 1y4iA1 LEU 253 HA -0.45 0.05 0.41 -0.75 4.35 3.61 1y4iA1 LEU 253 HB2 -0.23 0.05 0.06 -0.04 1.64 1.49 1y4iA1 LEU 253 HB3 -0.20 -0.04 -0.09 -0.04 1.64 1.26 1y4iA1 LEU 253 HG -0.83 0.08 0.03 -0.04 1.64 0.88 1y4iA1 LEU 253 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.60 1y4iA1 LEU 253 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 1y4iA1 THR 254 H -0.11 0.49 -0.29 -0.55 8.28 7.81 1y4iA1 THR 254 HA -0.09 -0.00 0.46 -0.75 4.39 4.00 1y4iA1 THR 254 HB -0.05 0.09 0.03 -0.04 4.32 4.35 1y4iA1 THR 254 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 1y4iA1 LEU 255 H -0.14 0.60 -0.09 -0.55 8.37 8.19 1y4iA1 LEU 255 HA -0.12 0.05 0.50 -0.75 4.35 4.04 1y4iA1 LEU 255 HB2 -0.26 0.13 0.21 -0.04 1.64 1.67 1y4iA1 LEU 255 HB3 -0.20 0.01 -0.08 -0.04 1.64 1.33 1y4iA1 LEU 255 HG -0.03 0.02 0.04 -0.04 1.64 1.63 1y4iA1 LEU 255 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 1y4iA1 LEU 255 HD23 -0.03 -0.00 -0.16 -0.04 0.89 0.65 1y4iA1 ARG 256 H -0.49 0.45 -0.18 -0.55 8.46 7.68 1y4iA1 ARG 256 HA -0.36 0.06 0.56 -0.75 4.34 3.85 1y4iA1 ARG 256 HB2 -1.02 0.00 0.10 -0.04 1.90 0.95 1y4iA1 ARG 256 HB3 -0.61 0.06 0.17 -0.04 1.80 1.38 1y4iA1 ARG 256 HG2 -0.37 0.02 -0.15 -0.04 1.67 1.13 1y4iA1 ARG 256 HG3 -0.40 -0.03 0.03 -0.04 1.67 1.23 1y4iA1 ARG 256 HD2 -0.86 -0.02 -0.02 -0.04 3.22 2.28 1y4iA1 ARG 256 HD3 -0.37 -0.01 -0.03 -0.04 3.22 2.76 1y4iA1 GLY 257 H -0.25 0.54 -0.04 -0.55 8.43 8.13 1y4iA1 GLY 257 HA2 -0.11 -0.07 0.48 -0.51 4.01 3.81 1y4iA1 GLY 257 HA3 -0.01 0.09 0.46 -0.51 4.01 4.04 1y4iA1 VAL 258 H -0.09 0.69 -0.07 -0.55 8.24 8.23 1y4iA1 VAL 258 HA -0.01 0.09 0.48 -0.75 4.13 3.94 1y4iA1 VAL 258 HB -0.05 0.05 0.11 -0.04 2.12 2.19 1y4iA1 VAL 258 HG13 -0.08 0.04 -0.04 -0.04 0.97 0.85 1y4iA1 VAL 258 HG23 -0.03 -0.05 0.10 -0.04 0.95 0.93 1y4iA1 LYS 259 H -0.10 0.34 -0.61 -0.55 8.42 7.49 1y4iA1 LYS 259 HA -0.09 0.15 0.33 -0.75 4.32 3.95 1y4iA1 LYS 259 HB2 -0.10 0.15 0.06 -0.04 1.87 1.93 1y4iA1 LYS 259 HB3 -0.10 -0.14 -0.04 -0.04 1.79 1.48 1y4iA1 LYS 259 HG2 -0.16 0.29 0.17 -0.04 1.46 1.72 1y4iA1 LYS 259 HG3 -0.16 -0.13 0.09 -0.04 1.46 1.22 1y4iA1 LYS 259 HD2 -0.14 -0.15 0.08 -0.04 1.69 1.45 1y4iA1 LYS 259 HD3 -0.14 0.18 0.15 -0.04 1.68 1.83 1y4iA1 LYS 259 HE2 -0.14 -0.02 0.00 -0.04 2.99 2.79 1y4iA1 LYS 259 HE3 -0.13 -0.15 0.01 -0.04 2.99 2.68 1y4iA1 THR 260 H -0.02 0.52 -0.27 -0.55 8.28 7.96 1y4iA1 THR 260 HA -0.04 0.09 0.89 -0.75 4.39 4.57 1y4iA1 THR 260 HB -0.02 -0.15 0.15 -0.04 4.32 4.25 1y4iA1 THR 260 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 1y4iA1 LEU 261 H -0.03 0.65 -0.34 -0.55 8.37 8.10 1y4iA1 LEU 261 HA -0.02 0.10 0.38 -0.75 4.35 4.06 1y4iA1 LEU 261 HB2 0.00 0.15 0.20 -0.04 1.64 1.95 1y4iA1 LEU 261 HB3 -0.01 0.01 0.12 -0.04 1.64 1.72 1y4iA1 LEU 261 HG -0.01 -0.09 -0.25 -0.04 1.64 1.26 1y4iA1 LEU 261 HD13 0.06 0.00 -0.07 -0.04 0.93 0.88 1y4iA1 LEU 261 HD23 0.13 -0.04 -0.00 -0.04 0.89 0.94 1y4iA1 GLY 262 H -0.11 0.22 -0.18 -0.55 8.43 7.82 1y4iA1 GLY 262 HA2 -1.22 0.07 0.42 -0.51 4.01 2.77 1y4iA1 GLY 262 HA3 -0.21 0.03 0.26 -0.51 4.01 3.58 1y4iA1 ILE 263 H -0.12 0.19 -0.15 -0.55 8.25 7.62 1y4iA1 ILE 263 HA -0.09 0.06 0.39 -0.75 4.18 3.77 1y4iA1 ILE 263 HB -0.06 0.00 0.05 -0.04 1.89 1.84 1y4iA1 ILE 263 HG12 -0.06 -0.05 0.11 -0.04 1.49 1.44 1y4iA1 ILE 263 HG13 -0.07 0.16 -0.00 -0.04 1.21 1.26 1y4iA1 ILE 263 HG23 -0.03 -0.01 0.01 -0.04 0.93 0.86 1y4iA1 ILE 263 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.81 1y4iA1 ARG 264 H -0.12 0.58 -0.24 -0.55 8.46 8.13 1y4iA1 ARG 264 HA -0.19 0.02 0.53 -0.75 4.34 3.95 1y4iA1 ARG 264 HB2 -0.00 0.12 0.10 -0.04 1.90 2.07 1y4iA1 ARG 264 HB3 0.03 -0.01 0.00 -0.04 1.80 1.78 1y4iA1 ARG 264 HG2 -0.12 -0.09 0.01 -0.04 1.67 1.42 1y4iA1 ARG 264 HG3 -0.06 0.10 0.00 -0.04 1.67 1.67 1y4iA1 ARG 264 HD2 -0.03 0.02 -0.07 -0.04 3.22 3.09 1y4iA1 ARG 264 HD3 -0.17 -0.08 -0.05 -0.04 3.22 2.88 1y4iA1 MET 265 H -0.18 0.70 -0.03 -0.55 8.47 8.42 1y4iA1 MET 265 HA 0.03 0.01 0.24 -0.75 4.52 4.04 1y4iA1 MET 265 HB2 -0.51 0.08 0.15 -0.04 2.15 1.83 1y4iA1 MET 265 HB3 0.04 -0.06 -0.01 -0.04 2.03 1.95 1y4iA1 MET 265 HG2 -0.11 0.20 0.08 -0.04 2.63 2.76 1y4iA1 MET 265 HG3 -0.00 -0.06 -0.00 -0.04 2.56 2.45 1y4iA1 MET 265 HE3 -0.61 0.02 0.05 -0.04 2.10 1.51 1y4iA1 GLU 266 H -0.17 0.55 -0.16 -0.55 8.60 8.27 1y4iA1 GLU 266 HA 0.08 0.02 0.37 -0.75 4.29 4.01 1y4iA1 GLU 266 HB2 -0.04 0.10 0.15 -0.04 2.09 2.25 1y4iA1 GLU 266 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 1y4iA1 GLU 266 HG2 0.04 0.11 0.09 -0.04 2.34 2.54 1y4iA1 GLU 266 HG3 0.07 -0.07 0.00 -0.04 2.34 2.30 1y4iA1 ARG 267 H -0.10 0.38 -0.60 -0.55 8.46 7.59 1y4iA1 ARG 267 HA -0.04 -0.04 0.03 -0.75 4.34 3.54 1y4iA1 ARG 267 HB2 -0.10 0.04 0.14 -0.04 1.90 1.93 1y4iA1 ARG 267 HB3 -0.23 0.09 0.27 -0.04 1.80 1.89 1y4iA1 ARG 267 HG2 -0.12 -0.01 0.08 -0.04 1.67 1.57 1y4iA1 ARG 267 HG3 -0.13 0.07 -0.04 -0.04 1.67 1.53 1y4iA1 ARG 267 HD2 -0.05 0.03 0.04 -0.04 3.22 3.20 1y4iA1 ARG 267 HD3 -0.04 -0.11 0.12 -0.04 3.22 3.15 1y4iA1 HIS 268 H -0.09 0.73 0.12 -0.55 8.41 8.63 1y4iA1 HIS 268 HA 0.03 0.16 0.06 -0.75 4.63 4.13 1y4iA1 HIS 268 HB2 -0.04 0.04 0.13 -0.04 3.26 3.36 1y4iA1 HIS 268 HB3 0.06 -0.10 0.02 -0.04 3.20 3.14 1y4iA1 HIS 268 HD2 -0.01 -0.10 -0.40 -0.04 6.97 6.42 1y4iA1 HIS 268 HE1 0.06 0.22 0.03 -0.04 7.75 8.03 1y4iA1 CYS 269 H 0.10 0.56 -0.30 -0.55 8.50 8.31 1y4iA1 CYS 269 HA 0.16 0.20 0.35 -0.75 4.58 4.53 1y4iA1 CYS 269 HB2 0.09 0.14 0.14 -0.04 2.97 3.30 1y4iA1 CYS 269 HB3 0.11 -0.08 0.04 -0.04 2.97 3.00 1y4iA1 GLU 270 H 0.05 0.63 0.02 -0.55 8.60 8.75 1y4iA1 GLU 270 HA 0.05 -0.00 0.42 -0.75 4.29 4.00 1y4iA1 GLU 270 HB2 0.03 0.02 0.14 -0.04 2.09 2.23 1y4iA1 GLU 270 HB3 0.01 0.09 0.17 -0.04 1.99 2.22 1y4iA1 GLU 270 HG2 0.01 -0.02 -0.29 -0.04 2.34 1.99 1y4iA1 GLU 270 HG3 0.02 -0.05 0.03 -0.04 2.34 2.29 1y4iA1 ASN 271 H 0.02 0.74 -0.04 -0.55 8.53 8.70 1y4iA1 ASN 271 HA -0.01 -0.09 0.57 -0.75 4.76 4.49 1y4iA1 ASN 271 HB2 0.03 0.27 0.11 -0.04 2.88 3.25 1y4iA1 ASN 271 HB3 0.01 -0.15 -0.06 -0.04 2.79 2.55 1y4iA1 ASN 271 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.92 1y4iA1 ASN 271 HD22 -0.01 0.41 0.08 -0.04 7.74 8.18 1y4iA1 ALA 272 H 0.03 0.83 0.02 -0.55 8.40 8.73 1y4iA1 ALA 272 HA -0.12 -0.08 0.49 -0.75 4.34 3.89 1y4iA1 ALA 272 HB3 -0.12 0.05 0.10 -0.04 1.41 1.40 1y4iA1 LEU 273 H -0.00 0.69 -0.13 -0.55 8.37 8.38 1y4iA1 LEU 273 HA -0.07 -0.03 0.40 -0.75 4.35 3.89 1y4iA1 LEU 273 HB2 0.13 0.26 0.19 -0.04 1.64 2.18 1y4iA1 LEU 273 HB3 0.06 0.02 0.08 -0.04 1.64 1.76 1y4iA1 LEU 273 HG 0.25 0.00 0.04 -0.04 1.64 1.89 1y4iA1 LEU 273 HD13 0.09 -0.00 0.00 -0.04 0.93 0.98 1y4iA1 LEU 273 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.97 1y4iA1 LYS 274 H -0.01 0.49 -0.18 -0.55 8.42 8.16 1y4iA1 LYS 274 HA 0.01 0.01 0.43 -0.75 4.32 4.02 1y4iA1 LYS 274 HB2 -0.02 0.17 0.21 -0.04 1.87 2.19 1y4iA1 LYS 274 HB3 -0.01 -0.10 -0.03 -0.04 1.79 1.61 1y4iA1 LYS 274 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 1y4iA1 LYS 274 HG3 0.01 0.19 0.12 -0.04 1.46 1.73 1y4iA1 LYS 274 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 1y4iA1 LYS 274 HD3 -0.01 -0.12 0.01 -0.04 1.68 1.52 1y4iA1 LYS 274 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1y4iA1 LYS 274 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1y4iA1 ILE 275 H -0.05 0.67 -0.03 -0.55 8.25 8.29 1y4iA1 ILE 275 HA 0.04 -0.03 0.54 -0.75 4.18 3.97 1y4iA1 ILE 275 HB -0.07 0.13 0.13 -0.04 1.89 2.04 1y4iA1 ILE 275 HG12 -0.06 -0.10 -0.02 -0.04 1.49 1.26 1y4iA1 ILE 275 HG13 -0.04 0.07 0.08 -0.04 1.21 1.28 1y4iA1 ILE 275 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1y4iA1 ILE 275 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.68 1y4iA1 ALA 276 H -0.18 0.91 -0.04 -0.55 8.40 8.55 1y4iA1 ALA 276 HA -0.09 -0.02 0.42 -0.75 4.34 3.89 1y4iA1 ALA 276 HB3 -0.22 0.02 0.03 -0.04 1.41 1.19 1y4iA1 ARG 277 H -0.01 0.65 -0.20 -0.55 8.46 8.35 1y4iA1 ARG 277 HA -0.00 -0.01 0.46 -0.75 4.34 4.04 1y4iA1 ARG 277 HB2 0.03 0.13 0.16 -0.04 1.90 2.18 1y4iA1 ARG 277 HB3 0.02 -0.06 -0.01 -0.04 1.80 1.71 1y4iA1 ARG 277 HG2 0.03 -0.09 0.02 -0.04 1.67 1.59 1y4iA1 ARG 277 HG3 0.04 0.23 0.06 -0.04 1.67 1.95 1y4iA1 ARG 277 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1y4iA1 ARG 277 HD3 0.02 -0.05 0.00 -0.04 3.22 3.15 1y4iA1 PHE 278 H 0.14 0.53 -0.14 -0.55 8.34 8.32 1y4iA1 PHE 278 HA -0.03 0.01 0.47 -0.75 4.62 4.32 1y4iA1 PHE 278 HB2 -0.03 -0.05 0.09 -0.04 3.15 3.12 1y4iA1 PHE 278 HB3 -0.06 0.12 0.23 -0.04 3.06 3.31 1y4iA1 PHE 278 HD2 -0.06 0.04 -0.03 -0.04 7.28 7.19 1y4iA1 PHE 278 HE2 -0.03 -0.03 -0.10 -0.04 7.38 7.18 1y4iA1 PHE 278 HZ 0.12 -0.04 -0.08 -0.04 7.32 7.27 1y4iA1 LEU 279 H -0.05 0.59 -0.15 -0.55 8.37 8.21 1y4iA1 LEU 279 HA -0.57 -0.01 0.36 -0.75 4.35 3.38 1y4iA1 LEU 279 HB2 -0.19 0.08 0.10 -0.04 1.64 1.59 1y4iA1 LEU 279 HB3 -0.36 -0.04 -0.05 -0.04 1.64 1.15 1y4iA1 LEU 279 HG -0.03 0.11 -0.02 -0.04 1.64 1.66 1y4iA1 LEU 279 HD13 -0.45 -0.02 -0.17 -0.04 0.93 0.25 1y4iA1 LEU 279 HD23 -0.66 -0.02 -0.09 -0.04 0.89 0.07 1y4iA1 GLU 280 H -0.11 0.64 -0.14 -0.55 8.60 8.44 1y4iA1 GLU 280 HA -0.10 0.02 0.44 -0.75 4.29 3.91 1y4iA1 GLU 280 HB2 -0.04 0.03 0.11 -0.04 2.09 2.14 1y4iA1 GLU 280 HB3 -0.05 0.08 0.07 -0.04 1.99 2.05 1y4iA1 GLU 280 HG2 -0.05 0.01 -0.06 -0.04 2.34 2.20 1y4iA1 GLU 280 HG3 -0.06 -0.01 0.10 -0.04 2.34 2.32 1y4iA1 GLY 281 H -0.17 0.34 -0.58 -0.55 8.43 7.48 1y4iA1 GLY 281 HA2 -0.09 0.07 0.69 -0.51 4.01 4.18 1y4iA1 GLY 281 HA3 -0.11 -0.04 0.30 -0.51 4.01 3.66 1y4iA1 HIS 282 H -0.16 0.45 -0.36 -0.55 8.41 7.79 1y4iA1 HIS 282 HA -0.20 0.15 0.71 -0.75 4.63 4.53 1y4iA1 HIS 282 HB2 -0.73 0.15 0.04 -0.04 3.26 2.68 1y4iA1 HIS 282 HB3 -0.34 0.02 0.15 -0.04 3.20 2.98 1y4iA1 HIS 282 HD2 -0.24 -0.00 -0.06 -0.04 6.97 6.62 1y4iA1 HIS 282 HE1 -0.01 0.03 -0.09 -0.04 7.75 7.63 1y4iA1 PRO 283 HA -0.01 0.14 0.17 -0.51 4.44 4.23 1y4iA1 PRO 283 HB2 -0.01 0.00 0.03 -0.04 2.28 2.26 1y4iA1 PRO 283 HB3 -0.04 0.03 0.09 -0.04 2.02 2.05 1y4iA1 PRO 283 HG2 -0.10 -0.00 0.05 -0.04 2.03 1.93 1y4iA1 PRO 283 HG3 -0.12 0.02 0.08 -0.04 2.03 1.97 1y4iA1 PRO 283 HD2 -0.71 0.04 0.22 -0.04 3.68 3.18 1y4iA1 PRO 283 HD3 -0.23 0.30 0.28 -0.04 3.65 3.96 1y4iA1 SER 284 H 0.60 0.07 -0.40 -0.55 8.46 8.18 1y4iA1 SER 284 HA 0.06 0.15 0.71 -0.75 4.49 4.66 1y4iA1 SER 284 HB2 -0.06 -0.01 -0.09 -0.04 3.95 3.76 1y4iA1 SER 284 HB3 0.03 0.02 0.11 -0.04 3.93 4.04 1y4iA1 ILE 285 H 0.03 0.64 -0.21 -0.55 8.25 8.16 1y4iA1 ILE 285 HA 0.02 0.11 1.06 -0.75 4.18 4.61 1y4iA1 ILE 285 HB -0.11 0.28 0.16 -0.04 1.89 2.18 1y4iA1 ILE 285 HG12 -0.33 -0.14 -0.18 -0.04 1.49 0.80 1y4iA1 ILE 285 HG13 -0.39 -0.03 -0.03 -0.04 1.21 0.71 1y4iA1 ILE 285 HG23 -0.02 -0.05 -0.19 -0.04 0.93 0.64 1y4iA1 ILE 285 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.66 1y4iA1 THR 286 H 0.02 0.24 0.06 -0.55 8.28 8.05 1y4iA1 THR 286 HA -0.01 0.13 0.34 -0.75 4.39 4.09 1y4iA1 THR 286 HB -0.00 -0.02 -0.00 -0.04 4.32 4.25 1y4iA1 THR 286 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 1y4iA1 ARG 287 H -0.03 0.22 0.04 -0.55 8.46 8.14 1y4iA1 ARG 287 HA -0.16 0.21 0.79 -0.75 4.34 4.43 1y4iA1 ARG 287 HB2 -0.11 -0.13 -0.04 -0.04 1.90 1.57 1y4iA1 ARG 287 HB3 -0.63 0.03 -0.13 -0.04 1.80 1.03 1y4iA1 ARG 287 HG2 -0.04 0.07 -0.45 -0.04 1.67 1.21 1y4iA1 ARG 287 HG3 0.02 -0.07 -0.12 -0.04 1.67 1.47 1y4iA1 ARG 287 HD2 -0.13 0.07 0.09 -0.04 3.22 3.21 1y4iA1 ARG 287 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 1y4iA1 VAL 288 H -0.25 0.27 0.11 -0.55 8.24 7.82 1y4iA1 VAL 288 HA -0.08 0.16 0.85 -0.75 4.13 4.31 1y4iA1 VAL 288 HB -0.06 -0.03 0.08 -0.04 2.12 2.07 1y4iA1 VAL 288 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 1y4iA1 VAL 288 HG23 -0.10 0.01 -0.40 -0.04 0.95 0.42 1y4iA1 TYR 289 H 0.04 0.73 0.22 -0.55 8.29 8.72 1y4iA1 TYR 289 HA 0.12 0.09 0.83 -0.75 4.56 4.84 1y4iA1 TYR 289 HB2 0.10 -0.08 0.18 -0.04 3.06 3.22 1y4iA1 TYR 289 HB3 0.10 0.28 0.05 -0.04 2.98 3.36 1y4iA1 TYR 289 HD2 0.01 0.03 -0.19 -0.04 7.15 6.96 1y4iA1 TYR 289 HE2 -0.01 -0.03 -0.15 -0.04 6.85 6.62 1y4iA1 TYR 290 H 0.34 0.26 -0.02 -0.55 8.29 8.33 1y4iA1 TYR 290 HA 0.14 0.27 0.60 -0.75 4.56 4.81 1y4iA1 TYR 290 HB2 0.10 0.10 -0.10 -0.04 3.06 3.12 1y4iA1 TYR 290 HB3 0.08 -0.09 -0.01 -0.04 2.98 2.92 1y4iA1 TYR 290 HD2 0.07 0.11 0.04 -0.04 7.15 7.33 1y4iA1 TYR 290 HE2 0.05 0.05 -0.15 -0.04 6.85 6.76 1y4iA1 PRO 291 HA -0.67 -0.01 0.41 -0.51 4.44 3.67 1y4iA1 PRO 291 HB2 -0.38 0.08 0.11 -0.04 2.28 2.05 1y4iA1 PRO 291 HB3 -0.39 -0.05 0.10 -0.04 2.02 1.64 1y4iA1 PRO 291 HG2 -0.21 0.07 0.11 -0.04 2.03 1.96 1y4iA1 PRO 291 HG3 -0.31 0.12 0.12 -0.04 2.03 1.91 1y4iA1 PRO 291 HD2 -0.55 0.33 0.28 -0.04 3.68 3.69 1y4iA1 PRO 291 HD3 -0.04 0.13 0.14 -0.04 3.65 3.84 1y4iA1 GLY 292 H -1.08 0.11 -0.42 -0.55 8.43 6.50 1y4iA1 GLY 292 HA2 0.03 0.08 0.28 -0.51 4.01 3.90 1y4iA1 GLY 292 HA3 0.02 0.01 0.24 -0.51 4.01 3.77 1y4iA1 LEU 293 H 0.13 0.47 -0.29 -0.55 8.37 8.14 1y4iA1 LEU 293 HA 0.05 0.10 0.73 -0.75 4.35 4.48 1y4iA1 LEU 293 HB2 0.12 0.09 0.08 -0.04 1.64 1.89 1y4iA1 LEU 293 HB3 0.03 -0.12 0.02 -0.04 1.64 1.52 1y4iA1 LEU 293 HG 0.32 -0.03 -0.07 -0.04 1.64 1.82 1y4iA1 LEU 293 HD13 0.07 0.02 -0.08 -0.04 0.93 0.90 1y4iA1 LEU 293 HD23 0.08 0.00 -0.18 -0.04 0.89 0.76 1y4iA1 SER 294 H -0.17 0.16 0.18 -0.55 8.46 8.09 1y4iA1 SER 294 HA -1.26 0.12 0.34 -0.75 4.49 2.94 1y4iA1 SER 294 HB2 -0.19 0.00 0.03 -0.04 3.95 3.75 1y4iA1 SER 294 HB3 -0.35 0.01 0.11 -0.04 3.93 3.66 1y4iA1 SER 295 H -0.09 0.03 -0.33 -0.55 8.46 7.53 1y4iA1 SER 295 HA -0.06 0.15 0.62 -0.75 4.49 4.45 1y4iA1 SER 295 HB2 -0.05 -0.02 0.06 -0.04 3.95 3.90 1y4iA1 SER 295 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 1y4iA1 HIS 296 H 0.07 0.51 -0.36 -0.55 8.41 8.09 1y4iA1 HIS 296 HA 0.06 0.10 0.63 -0.75 4.63 4.67 1y4iA1 HIS 296 HB2 0.08 0.23 0.14 -0.04 3.26 3.67 1y4iA1 HIS 296 HB3 0.17 -0.05 0.09 -0.04 3.20 3.36 1y4iA1 HIS 296 HD2 0.09 -0.12 -0.32 -0.04 6.97 6.58 1y4iA1 HIS 296 HE1 0.04 -0.20 0.12 -0.04 7.75 7.66 1y4iA1 PRO 297 HA 0.03 0.12 0.35 -0.51 4.44 4.43 1y4iA1 PRO 297 HB2 -0.02 -0.05 0.06 -0.04 2.28 2.23 1y4iA1 PRO 297 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1y4iA1 PRO 297 HG2 -0.11 -0.00 0.12 -0.04 2.03 2.00 1y4iA1 PRO 297 HG3 -0.05 0.11 0.15 -0.04 2.03 2.20 1y4iA1 PRO 297 HD2 -0.78 0.03 0.22 -0.04 3.68 3.11 1y4iA1 PRO 297 HD3 -0.22 0.32 0.38 -0.04 3.65 4.10 1y4iA1 GLN 298 H 0.39 0.14 -0.31 -0.55 8.47 8.16 1y4iA1 GLN 298 HA 0.11 0.19 0.87 -0.75 4.36 4.78 1y4iA1 GLN 298 HB2 0.24 0.03 0.12 -0.04 2.15 2.50 1y4iA1 GLN 298 HB3 0.08 -0.08 0.19 -0.04 2.02 2.17 1y4iA1 GLN 298 HG2 0.06 0.06 0.01 -0.04 2.40 2.50 1y4iA1 GLN 298 HG3 0.09 -0.02 -0.19 -0.04 2.39 2.23 1y4iA1 GLN 298 HE21 0.05 0.30 0.18 -0.04 6.97 7.46 1y4iA1 GLN 298 HE22 0.04 0.02 0.06 -0.04 7.69 7.77 1y4iA1 TYR 299 H 0.28 0.63 -0.32 -0.55 8.29 8.33 1y4iA1 TYR 299 HA 0.00 0.11 0.35 -0.75 4.56 4.26 1y4iA1 TYR 299 HB2 0.08 0.30 0.17 -0.04 3.06 3.56 1y4iA1 TYR 299 HB3 0.04 -0.09 0.09 -0.04 2.98 2.98 1y4iA1 TYR 299 HD2 0.00 0.09 -0.02 -0.04 7.15 7.19 1y4iA1 TYR 299 HE2 -0.00 0.02 -0.12 -0.04 6.85 6.71 1y4iA1 GLU 300 H 0.10 0.13 -0.19 -0.55 8.60 8.09 1y4iA1 GLU 300 HA -0.11 0.12 0.39 -0.75 4.29 3.93 1y4iA1 GLU 300 HB2 0.02 -0.05 0.05 -0.04 2.09 2.06 1y4iA1 GLU 300 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 1y4iA1 GLU 300 HG2 0.10 -0.01 0.06 -0.04 2.34 2.45 1y4iA1 GLU 300 HG3 0.05 0.02 0.04 -0.04 2.34 2.40 1y4iA1 LEU 301 H -0.01 0.09 -0.19 -0.55 8.37 7.72 1y4iA1 LEU 301 HA -0.04 0.04 0.46 -0.75 4.35 4.06 1y4iA1 LEU 301 HB2 -0.00 -0.03 0.09 -0.04 1.64 1.66 1y4iA1 LEU 301 HB3 -0.00 0.12 0.13 -0.04 1.64 1.85 1y4iA1 LEU 301 HG -0.03 0.06 -0.29 -0.04 1.64 1.33 1y4iA1 LEU 301 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1y4iA1 LEU 301 HD23 0.00 -0.02 -0.26 -0.04 0.89 0.57 1y4iA1 GLY 302 H -0.09 0.51 -0.08 -0.55 8.43 8.22 1y4iA1 GLY 302 HA2 -0.12 -0.05 0.34 -0.51 4.01 3.68 1y4iA1 GLY 302 HA3 -0.17 0.12 0.26 -0.51 4.01 3.70 1y4iA1 GLN 303 H -0.27 0.43 -0.21 -0.55 8.47 7.88 1y4iA1 GLN 303 HA -0.20 0.10 0.51 -0.75 4.36 4.01 1y4iA1 GLN 303 HB2 -0.20 0.20 0.18 -0.04 2.15 2.29 1y4iA1 GLN 303 HB3 -0.17 -0.06 0.00 -0.04 2.02 1.75 1y4iA1 GLN 303 HG2 -0.76 0.21 0.08 -0.04 2.40 1.89 1y4iA1 GLN 303 HG3 -0.45 -0.12 -0.01 -0.04 2.39 1.77 1y4iA1 GLN 303 HE21 -0.16 -0.03 -0.02 -0.04 6.97 6.72 1y4iA1 GLN 303 HE22 -0.47 0.03 -0.07 -0.04 7.69 7.14 1y4iA1 ARG 304 H -0.10 0.31 -0.19 -0.55 8.46 7.93 1y4iA1 ARG 304 HA -0.07 0.06 0.50 -0.75 4.34 4.08 1y4iA1 ARG 304 HB2 -0.06 0.04 0.21 -0.04 1.90 2.05 1y4iA1 ARG 304 HB3 -0.05 -0.09 0.01 -0.04 1.80 1.63 1y4iA1 ARG 304 HG2 -0.04 -0.08 0.03 -0.04 1.67 1.54 1y4iA1 ARG 304 HG3 -0.05 0.02 0.05 -0.04 1.67 1.65 1y4iA1 ARG 304 HD2 -0.04 -0.06 -0.01 -0.04 3.22 3.07 1y4iA1 ARG 304 HD3 -0.06 0.08 -0.00 -0.04 3.22 3.20 1y4iA1 GLN 305 H -0.09 0.23 -0.27 -0.55 8.47 7.79 1y4iA1 GLN 305 HA -0.06 0.09 0.38 -0.75 4.36 4.02 1y4iA1 GLN 305 HB2 -0.05 -0.10 -0.03 -0.04 2.15 1.93 1y4iA1 GLN 305 HB3 -0.06 0.05 -0.01 -0.04 2.02 1.96 1y4iA1 GLN 305 HG2 -0.05 0.05 -0.11 -0.04 2.40 2.25 1y4iA1 GLN 305 HG3 -0.04 -0.04 0.06 -0.04 2.39 2.33 1y4iA1 GLN 305 HE21 -0.03 0.33 0.04 -0.04 6.97 7.28 1y4iA1 GLN 305 HE22 -0.04 0.05 -0.10 -0.04 7.69 7.56 1y4iA1 MET 306 H -0.10 0.57 0.14 -0.55 8.47 8.53 1y4iA1 MET 306 HA -0.09 0.29 1.11 -0.75 4.52 5.08 1y4iA1 MET 306 HB2 -0.07 0.07 0.18 -0.04 2.15 2.29 1y4iA1 MET 306 HB3 -0.06 -0.14 -0.08 -0.04 2.03 1.71 1y4iA1 MET 306 HG2 -0.11 0.39 0.18 -0.04 2.63 3.04 1y4iA1 MET 306 HG3 -0.11 0.05 -0.17 -0.04 2.56 2.29 1y4iA1 MET 306 HE3 -0.08 -0.06 -0.07 -0.04 2.10 1.85 1y4iA1 SER 307 H -0.12 0.51 0.34 -0.55 8.46 8.64 1y4iA1 SER 307 HA -0.11 0.12 0.56 -0.75 4.49 4.31 1y4iA1 SER 307 HB2 -0.20 -0.08 0.10 -0.04 3.95 3.73 1y4iA1 SER 307 HB3 -0.21 -0.00 0.07 -0.04 3.93 3.75 1y4iA1 LEU 308 H -0.07 0.17 0.16 -0.55 8.37 8.08 1y4iA1 LEU 308 HA -0.02 0.20 0.46 -0.75 4.35 4.23 1y4iA1 LEU 308 HB2 0.04 -0.05 0.02 -0.04 1.64 1.60 1y4iA1 LEU 308 HB3 0.05 -0.04 0.09 -0.04 1.64 1.70 1y4iA1 LEU 308 HG -0.01 0.03 -0.30 -0.04 1.64 1.33 1y4iA1 LEU 308 HD13 0.23 -0.01 -0.12 -0.04 0.93 0.99 1y4iA1 LEU 308 HD23 0.04 0.03 0.11 -0.04 0.89 1.03 1y4iA1 PRO 309 HA -0.15 0.14 0.47 -0.51 4.44 4.39 1y4iA1 PRO 309 HB2 -0.61 -0.09 0.09 -0.04 2.28 1.63 1y4iA1 PRO 309 HB3 -0.21 0.05 -0.14 -0.04 2.02 1.68 1y4iA1 PRO 309 HG2 0.16 0.07 0.04 -0.04 2.03 2.26 1y4iA1 PRO 309 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 1y4iA1 PRO 309 HD2 0.08 0.09 0.14 -0.04 3.68 3.96 1y4iA1 PRO 309 HD3 0.02 0.17 0.18 -0.04 3.65 3.98 1y4iA1 GLY 310 H 0.04 0.01 -0.30 -0.55 8.43 7.63 1y4iA1 GLY 310 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 1y4iA1 GLY 310 HA3 0.05 0.10 0.37 -0.51 4.01 4.03 1y4iA1 GLY 311 H 0.06 0.16 0.18 -0.55 8.43 8.29 1y4iA1 GLY 311 HA2 0.17 0.24 0.70 -0.51 4.01 4.61 1y4iA1 GLY 311 HA3 0.14 0.04 0.32 -0.51 4.01 3.99 1y4iA1 ILE 312 H 0.20 0.09 0.03 -0.55 8.25 8.03 1y4iA1 ILE 312 HA 0.09 0.24 1.05 -0.75 4.18 4.81 1y4iA1 ILE 312 HB -0.01 0.00 0.09 -0.04 1.89 1.94 1y4iA1 ILE 312 HG12 0.21 -0.08 0.06 -0.04 1.49 1.63 1y4iA1 ILE 312 HG13 -0.19 -0.02 0.01 -0.04 1.21 0.97 1y4iA1 ILE 312 HG23 -0.10 0.01 -0.08 -0.04 0.93 0.72 1y4iA1 ILE 312 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 1y4iA1 ILE 313 H 0.11 0.67 0.45 -0.55 8.25 8.92 1y4iA1 ILE 313 HA 0.28 0.27 0.94 -0.75 4.18 4.91 1y4iA1 ILE 313 HB 0.13 -0.09 0.08 -0.04 1.89 1.97 1y4iA1 ILE 313 HG12 -0.35 0.04 -0.07 -0.04 1.49 1.07 1y4iA1 ILE 313 HG13 -0.07 -0.02 -0.40 -0.04 1.21 0.68 1y4iA1 ILE 313 HG23 0.17 -0.00 -0.17 -0.04 0.93 0.88 1y4iA1 ILE 313 HD13 -0.16 0.00 -0.05 -0.04 0.88 0.64 1y4iA1 SER 314 H 0.26 0.55 0.35 -0.55 8.46 9.07 1y4iA1 SER 314 HA 0.09 0.28 1.21 -0.75 4.49 5.31 1y4iA1 SER 314 HB2 0.23 -0.06 0.15 -0.04 3.95 4.23 1y4iA1 SER 314 HB3 0.13 -0.08 0.06 -0.04 3.93 4.00 1y4iA1 PHE 315 H -0.17 0.69 0.44 -0.55 8.34 8.75 1y4iA1 PHE 315 HA -0.01 0.05 0.63 -0.75 4.62 4.55 1y4iA1 PHE 315 HB2 -0.06 0.16 0.20 -0.04 3.15 3.40 1y4iA1 PHE 315 HB3 -0.01 0.03 -0.16 -0.04 3.06 2.87 1y4iA1 PHE 315 HD2 -0.02 0.03 -0.37 -0.04 7.28 6.88 1y4iA1 PHE 315 HE2 -0.02 -0.01 -0.18 -0.04 7.38 7.13 1y4iA1 PHE 315 HZ -0.01 -0.01 -0.14 -0.04 7.32 7.13 1y4iA1 GLU 316 H 0.12 0.59 0.29 -0.55 8.60 9.05 1y4iA1 GLU 316 HA -0.05 0.31 0.89 -0.75 4.29 4.68 1y4iA1 GLU 316 HB2 0.06 -0.01 0.09 -0.04 2.09 2.19 1y4iA1 GLU 316 HB3 0.03 -0.01 -0.10 -0.04 1.99 1.87 1y4iA1 GLU 316 HG2 0.01 -0.13 -0.28 -0.04 2.34 1.91 1y4iA1 GLU 316 HG3 0.11 0.02 -0.24 -0.04 2.34 2.19 1y4iA1 ILE 317 H -0.06 0.57 0.26 -0.55 8.25 8.47 1y4iA1 ILE 317 HA 0.08 0.21 0.92 -0.75 4.18 4.64 1y4iA1 ILE 317 HB 0.10 -0.03 -0.03 -0.04 1.89 1.89 1y4iA1 ILE 317 HG12 0.02 0.21 -0.13 -0.04 1.49 1.55 1y4iA1 ILE 317 HG13 0.03 0.08 0.11 -0.04 1.21 1.39 1y4iA1 ILE 317 HG23 -0.06 0.03 -0.16 -0.04 0.93 0.69 1y4iA1 ILE 317 HD13 0.05 0.01 -0.10 -0.04 0.88 0.79 1y4iA1 ALA 318 H 0.02 0.88 0.36 -0.55 8.40 9.12 1y4iA1 ALA 318 HA 0.01 -0.11 0.61 -0.75 4.34 4.10 1y4iA1 ALA 318 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1y4iA1 GLY 319 H 0.01 0.06 0.23 -0.55 8.43 8.19 1y4iA1 GLY 319 HA2 0.01 -0.00 0.31 -0.51 4.01 3.82 1y4iA1 GLY 319 HA3 0.01 0.29 0.64 -0.51 4.01 4.44 1y4iA1 GLY 320 H 0.01 0.28 -0.02 -0.55 8.43 8.15 1y4iA1 GLY 320 HA2 0.02 -0.03 0.19 -0.51 4.01 3.68 1y4iA1 GLY 320 HA3 0.02 -0.01 0.13 -0.51 4.01 3.64 1y4iA1 LEU 321 H 0.04 0.09 0.13 -0.55 8.37 8.09 1y4iA1 LEU 321 HA 0.19 0.30 0.29 -0.75 4.35 4.38 1y4iA1 LEU 321 HB2 0.04 -0.05 0.15 -0.04 1.64 1.74 1y4iA1 LEU 321 HB3 0.03 -0.03 0.16 -0.04 1.64 1.76 1y4iA1 LEU 321 HG -0.00 -0.01 -0.18 -0.04 1.64 1.40 1y4iA1 LEU 321 HD13 -0.07 0.04 -0.07 -0.04 0.93 0.80 1y4iA1 LEU 321 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1y4iA1 GLU 322 H 0.04 0.13 0.03 -0.55 8.60 8.25 1y4iA1 GLU 322 HA 0.04 0.04 0.43 -0.75 4.29 4.05 1y4iA1 GLU 322 HB2 0.02 -0.04 0.16 -0.04 2.09 2.18 1y4iA1 GLU 322 HB3 0.02 0.14 -0.03 -0.04 1.99 2.08 1y4iA1 GLU 322 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1y4iA1 GLU 322 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1y4iA1 ALA 323 H 0.04 0.25 -0.38 -0.55 8.40 7.76 1y4iA1 ALA 323 HA 0.03 0.19 0.50 -0.75 4.34 4.31 1y4iA1 ALA 323 HB3 0.02 0.01 -0.13 -0.04 1.41 1.27 1y4iA1 GLY 324 H 0.08 0.49 -0.24 -0.55 8.43 8.21 1y4iA1 GLY 324 HA2 -0.08 -0.01 0.32 -0.51 4.01 3.73 1y4iA1 GLY 324 HA3 -0.01 0.09 0.26 -0.51 4.01 3.83 1y4iA1 ARG 325 H 0.16 0.57 -0.03 -0.55 8.46 8.60 1y4iA1 ARG 325 HA 0.11 -0.04 0.38 -0.75 4.34 4.04 1y4iA1 ARG 325 HB2 0.02 -0.04 0.07 -0.04 1.90 1.91 1y4iA1 ARG 325 HB3 0.02 0.03 0.12 -0.04 1.80 1.92 1y4iA1 ARG 325 HG2 0.04 0.01 0.16 -0.04 1.67 1.83 1y4iA1 ARG 325 HG3 0.04 0.08 -0.15 -0.04 1.67 1.59 1y4iA1 ARG 325 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1y4iA1 ARG 325 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1y4iA1 ARG 326 H 0.06 0.61 -0.16 -0.55 8.46 8.42 1y4iA1 ARG 326 HA 0.04 -0.02 0.42 -0.75 4.34 4.02 1y4iA1 ARG 326 HB2 0.04 0.13 0.19 -0.04 1.90 2.22 1y4iA1 ARG 326 HB3 0.04 -0.01 -0.14 -0.04 1.80 1.64 1y4iA1 ARG 326 HG2 0.03 -0.08 -0.00 -0.04 1.67 1.58 1y4iA1 ARG 326 HG3 0.03 -0.00 0.06 -0.04 1.67 1.72 1y4iA1 ARG 326 HD2 0.03 0.14 -0.01 -0.04 3.22 3.35 1y4iA1 ARG 326 HD3 0.04 0.04 -0.03 -0.04 3.22 3.22 1y4iA1 MET 327 H 0.05 0.71 -0.06 -0.55 8.47 8.62 1y4iA1 MET 327 HA 0.05 0.12 0.43 -0.75 4.52 4.36 1y4iA1 MET 327 HB2 0.05 0.19 0.06 -0.04 2.15 2.40 1y4iA1 MET 327 HB3 0.05 0.00 -0.01 -0.04 2.03 2.03 1y4iA1 MET 327 HG2 0.08 -0.10 -0.33 -0.04 2.63 2.23 1y4iA1 MET 327 HG3 0.09 -0.01 -0.17 -0.04 2.56 2.43 1y4iA1 MET 327 HE3 0.21 -0.02 -0.10 -0.04 2.10 2.14 1y4iA1 ILE 328 H 0.07 0.59 -0.17 -0.55 8.25 8.19 1y4iA1 ILE 328 HA 0.07 -0.03 0.43 -0.75 4.18 3.89 1y4iA1 ILE 328 HB 0.10 0.18 0.15 -0.04 1.89 2.27 1y4iA1 ILE 328 HG12 0.05 0.05 -0.05 -0.04 1.49 1.50 1y4iA1 ILE 328 HG13 0.14 -0.10 -0.11 -0.04 1.21 1.10 1y4iA1 ILE 328 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.77 1y4iA1 ILE 328 HD13 0.05 -0.02 -0.20 -0.04 0.88 0.67 1y4iA1 ASN 329 H 0.05 0.56 -0.16 -0.55 8.53 8.44 1y4iA1 ASN 329 HA 0.04 0.04 0.57 -0.75 4.76 4.67 1y4iA1 ASN 329 HB2 0.04 0.11 0.12 -0.04 2.88 3.11 1y4iA1 ASN 329 HB3 0.04 -0.07 0.11 -0.04 2.79 2.83 1y4iA1 ASN 329 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.92 1y4iA1 ASN 329 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.68 1y4iA1 SER 330 H 0.06 0.33 -0.63 -0.55 8.46 7.67 1y4iA1 SER 330 HA 0.08 0.15 0.89 -0.75 4.49 4.84 1y4iA1 SER 330 HB2 0.03 0.00 0.14 -0.04 3.95 4.08 1y4iA1 SER 330 HB3 0.01 -0.12 0.13 -0.04 3.93 3.91 1y4iA1 VAL 331 H 0.07 0.27 -0.17 -0.55 8.24 7.87 1y4iA1 VAL 331 HA 0.12 0.03 0.64 -0.75 4.13 4.16 1y4iA1 VAL 331 HB 0.06 -0.27 0.04 -0.04 2.12 1.92 1y4iA1 VAL 331 HG13 0.09 0.08 -0.04 -0.04 0.97 1.05 1y4iA1 VAL 331 HG23 0.06 0.10 -0.04 -0.04 0.95 1.02 1y4iA1 GLU 332 H 0.04 -0.07 0.22 -0.55 8.60 8.24 1y4iA1 GLU 332 HA 0.02 0.29 0.89 -0.75 4.29 4.74 1y4iA1 GLU 332 HB2 -0.07 -0.08 0.06 -0.04 2.09 1.97 1y4iA1 GLU 332 HB3 -0.04 -0.03 -0.02 -0.04 1.99 1.86 1y4iA1 GLU 332 HG2 0.00 0.04 -0.06 -0.04 2.34 2.27 1y4iA1 GLU 332 HG3 0.01 0.16 -0.17 -0.04 2.34 2.30 1y4iA1 LEU 333 H 0.01 -0.15 0.16 -0.55 8.37 7.84 1y4iA1 LEU 333 HA -0.00 0.23 0.90 -0.75 4.35 4.73 1y4iA1 LEU 333 HB2 -0.02 0.03 -0.00 -0.04 1.64 1.60 1y4iA1 LEU 333 HB3 -0.01 -0.08 0.12 -0.04 1.64 1.63 1y4iA1 LEU 333 HG 0.00 -0.02 -0.20 -0.04 1.64 1.38 1y4iA1 LEU 333 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1y4iA1 LEU 333 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.67 1y4iA1 CYS 334 H 0.02 -0.08 0.09 -0.55 8.50 7.99 1y4iA1 CYS 334 HA 0.03 0.14 0.45 -0.75 4.58 4.45 1y4iA1 CYS 334 HB2 0.05 -0.00 -0.08 -0.04 2.97 2.90 1y4iA1 CYS 334 HB3 0.05 0.05 -0.20 -0.04 2.97 2.83 1y4iA1 LEU 335 H 0.03 0.54 0.35 -0.55 8.37 8.74 1y4iA1 LEU 335 HA 0.03 0.20 0.83 -0.75 4.35 4.65 1y4iA1 LEU 335 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 1y4iA1 LEU 335 HB3 0.03 0.00 -0.07 -0.04 1.64 1.56 1y4iA1 LEU 335 HG 0.02 0.17 -0.19 -0.04 1.64 1.61 1y4iA1 LEU 335 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 1y4iA1 LEU 335 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1y4iA1 LEU 336 H 0.03 0.19 0.14 -0.55 8.37 8.18 1y4iA1 LEU 336 HA 0.04 0.33 0.75 -0.75 4.35 4.71 1y4iA1 LEU 336 HB2 0.03 -0.05 0.13 -0.04 1.64 1.71 1y4iA1 LEU 336 HB3 0.04 -0.03 0.04 -0.04 1.64 1.64 1y4iA1 LEU 336 HG 0.03 0.01 0.08 -0.04 1.64 1.72 1y4iA1 LEU 336 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 1y4iA1 LEU 336 HD23 0.05 0.04 -0.10 -0.04 0.89 0.83 1y4iA1 ALA 337 H 0.04 0.63 0.40 -0.55 8.40 8.92 1y4iA1 ALA 337 HA 0.03 0.08 0.77 -0.75 4.34 4.47 1y4iA1 ALA 337 HB3 0.03 0.00 -0.17 -0.04 1.41 1.23 1y4iA1 VAL 338 H 0.04 0.10 0.15 -0.55 8.24 7.97 1y4iA1 VAL 338 HA 0.06 0.23 0.94 -0.75 4.13 4.60 1y4iA1 VAL 338 HB 0.08 -0.03 0.09 -0.04 2.12 2.22 1y4iA1 VAL 338 HG13 0.03 0.00 -0.01 -0.04 0.97 0.95 1y4iA1 VAL 338 HG23 0.05 -0.00 0.02 -0.04 0.95 0.97 1y4iA1 SER 339 H 0.04 -0.01 -0.07 -0.55 8.46 7.88 1y4iA1 SER 339 HA 0.05 0.10 0.52 -0.75 4.49 4.40 1y4iA1 SER 339 HB2 0.02 -0.06 0.05 -0.04 3.95 3.92 1y4iA1 SER 339 HB3 0.01 0.04 -0.04 -0.04 3.93 3.90 1y4iA1 LEU 340 H -0.01 0.23 0.14 -0.55 8.37 8.18 1y4iA1 LEU 340 HA -0.03 0.15 0.53 -0.75 4.35 4.25 1y4iA1 LEU 340 HB2 0.08 -0.03 -0.11 -0.04 1.64 1.54 1y4iA1 LEU 340 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.63 1y4iA1 LEU 340 HG 0.00 0.01 -0.13 -0.04 1.64 1.48 1y4iA1 LEU 340 HD13 0.02 0.15 -0.18 -0.04 0.93 0.88 1y4iA1 LEU 340 HD23 0.17 -0.07 -0.24 -0.04 0.89 0.70 1y4iA1 GLY 341 H -0.22 0.16 0.08 -0.55 8.43 7.91 1y4iA1 GLY 341 HA2 -1.02 0.08 0.29 -0.51 4.01 2.85 1y4iA1 GLY 341 HA3 -0.77 0.15 0.38 -0.51 4.01 3.25 1y4iA1 ASP 342 H -0.09 -0.01 -0.21 -0.55 8.40 7.54 1y4iA1 ASP 342 HA -0.03 0.24 0.59 -0.75 4.63 4.68 1y4iA1 ASP 342 HB2 -0.00 0.12 -0.09 -0.04 2.71 2.70 1y4iA1 ASP 342 HB3 0.01 -0.17 0.02 -0.04 2.70 2.51 1y4iA1 THR 343 H -0.01 0.10 0.15 -0.55 8.28 7.97 1y4iA1 THR 343 HA 0.07 0.16 0.53 -0.75 4.39 4.39 1y4iA1 THR 343 HB -0.05 -0.06 0.08 -0.04 4.32 4.25 1y4iA1 THR 343 HG23 -0.22 0.05 0.07 -0.04 1.22 1.07 1y4iA1 GLU 344 H 0.02 0.04 -0.08 -0.55 8.60 8.03 1y4iA1 GLU 344 HA 0.03 0.01 0.57 -0.75 4.29 4.14 1y4iA1 GLU 344 HB2 0.02 -0.02 -0.12 -0.04 2.09 1.93 1y4iA1 GLU 344 HB3 0.02 0.12 -0.10 -0.04 1.99 1.99 1y4iA1 GLU 344 HG2 0.02 0.07 -0.03 -0.04 2.34 2.36 1y4iA1 GLU 344 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 1y4iA1 THR 345 H 0.03 0.07 0.15 -0.55 8.28 7.98 1y4iA1 THR 345 HA 0.06 0.38 0.55 -0.75 4.39 4.62 1y4iA1 THR 345 HB 0.03 -0.04 0.13 -0.04 4.32 4.40 1y4iA1 THR 345 HG23 0.05 0.04 -0.14 -0.04 1.22 1.13 1y4iA1 LEU 346 H 0.04 0.55 0.42 -0.55 8.37 8.84 1y4iA1 LEU 346 HA 0.04 0.23 1.01 -0.75 4.35 4.88 1y4iA1 LEU 346 HB2 0.02 -0.06 0.10 -0.04 1.64 1.66 1y4iA1 LEU 346 HB3 0.03 0.06 0.03 -0.04 1.64 1.71 1y4iA1 LEU 346 HG 0.02 0.18 -0.17 -0.04 1.64 1.64 1y4iA1 LEU 346 HD13 0.01 -0.06 -0.28 -0.04 0.93 0.56 1y4iA1 LEU 346 HD23 0.02 0.01 -0.25 -0.04 0.89 0.63 1y4iA1 ILE 347 H 0.04 0.69 0.38 -0.55 8.25 8.80 1y4iA1 ILE 347 HA 0.05 0.30 1.05 -0.75 4.18 4.83 1y4iA1 ILE 347 HB 0.07 -0.08 -0.21 -0.04 1.89 1.63 1y4iA1 ILE 347 HG12 0.04 -0.02 -0.13 -0.04 1.49 1.34 1y4iA1 ILE 347 HG13 0.06 0.09 0.01 -0.04 1.21 1.33 1y4iA1 ILE 347 HG23 0.05 0.00 -0.31 -0.04 0.93 0.64 1y4iA1 ILE 347 HD13 0.14 -0.01 -0.14 -0.04 0.88 0.83 1y4iA1 GLN 348 H 0.01 0.56 0.39 -0.55 8.47 8.88 1y4iA1 GLN 348 HA 0.05 0.06 0.64 -0.75 4.36 4.36 1y4iA1 GLN 348 HB2 0.06 -0.15 -0.00 -0.04 2.15 2.01 1y4iA1 GLN 348 HB3 0.05 0.37 0.06 -0.04 2.02 2.45 1y4iA1 GLN 348 HG2 0.03 0.09 -0.09 -0.04 2.40 2.39 1y4iA1 GLN 348 HG3 0.03 -0.13 0.03 -0.04 2.39 2.28 1y4iA1 GLN 348 HE21 0.09 -0.06 0.04 -0.04 6.97 7.00 1y4iA1 GLN 348 HE22 0.06 0.15 0.02 -0.04 7.69 7.89 1y4iA1 HIS 349 H 0.11 0.19 0.06 -0.55 8.41 8.22 1y4iA1 HIS 349 HA -0.05 0.38 0.97 -0.75 4.63 5.18 1y4iA1 HIS 349 HB2 -0.03 0.10 -0.07 -0.04 3.26 3.22 1y4iA1 HIS 349 HB3 -0.01 -0.05 0.09 -0.04 3.20 3.19 1y4iA1 HIS 349 HD2 -0.03 -0.10 -0.14 -0.04 6.97 6.65 1y4iA1 HIS 349 HE1 -0.01 0.09 0.12 -0.04 7.75 7.90 1y4iA1 PRO 350 HA 0.13 -0.08 0.34 -0.51 4.44 4.33 1y4iA1 PRO 350 HB2 0.03 0.06 -0.01 -0.04 2.28 2.31 1y4iA1 PRO 350 HB3 0.13 0.04 -0.03 -0.04 2.02 2.11 1y4iA1 PRO 350 HG2 0.01 0.08 -0.04 -0.04 2.03 2.04 1y4iA1 PRO 350 HG3 0.06 0.03 -0.04 -0.04 2.03 2.05 1y4iA1 PRO 350 HD2 0.08 0.44 0.14 -0.04 3.68 4.30 1y4iA1 PRO 350 HD3 0.05 0.19 -0.19 -0.04 3.65 3.67 1y4iA1 ALA 351 H 0.18 0.28 -0.17 -0.55 8.40 8.15 1y4iA1 ALA 351 HA 0.01 0.13 0.21 -0.75 4.34 3.92 1y4iA1 ALA 351 HB3 0.08 0.05 -0.06 -0.04 1.41 1.44 1y4iA1 SER 352 H -0.39 0.17 -0.74 -0.55 8.46 6.96 1y4iA1 SER 352 HA -0.26 0.17 0.73 -0.75 4.49 4.37 1y4iA1 SER 352 HB2 -1.49 -0.03 -0.08 -0.04 3.95 2.30 1y4iA1 SER 352 HB3 -0.30 0.01 -0.03 -0.04 3.93 3.58 1y4iA1 MET 353 H -0.08 0.27 -0.04 -0.55 8.47 8.06 1y4iA1 MET 353 HA -0.04 0.32 1.21 -0.75 4.52 5.25 1y4iA1 MET 353 HB2 0.01 -0.19 0.17 -0.04 2.15 2.10 1y4iA1 MET 353 HB3 -0.01 0.02 0.03 -0.04 2.03 2.03 1y4iA1 MET 353 HG2 -0.02 0.11 -0.24 -0.04 2.63 2.44 1y4iA1 MET 353 HG3 -0.03 0.04 -0.11 -0.04 2.56 2.42 1y4iA1 MET 353 HE3 0.03 0.01 -0.06 -0.04 2.10 2.04 1y4iA1 THR 354 H 0.02 0.11 0.14 -0.55 8.28 8.00 1y4iA1 THR 354 HA -0.08 0.07 0.23 -0.75 4.39 3.85 1y4iA1 THR 354 HB -0.07 -0.02 0.15 -0.04 4.32 4.34 1y4iA1 THR 354 HG23 0.04 0.00 0.03 -0.04 1.22 1.26 1y4iA1 HIS 355 H 0.02 0.25 -0.80 -0.55 8.41 7.33 1y4iA1 HIS 355 HA -0.03 0.04 0.60 -0.75 4.63 4.48 1y4iA1 HIS 355 HB2 -0.03 0.07 -0.35 -0.04 3.26 2.91 1y4iA1 HIS 355 HB3 -0.03 -0.01 0.07 -0.04 3.20 3.18 1y4iA1 HIS 355 HD2 -0.05 -0.05 0.02 -0.04 6.97 6.84 1y4iA1 HIS 355 HE1 -0.02 -0.09 -0.03 -0.04 7.75 7.56 1y4iA1 SER 356 H -0.03 0.27 -0.00 -0.55 8.46 8.15 1y4iA1 SER 356 HA -0.01 0.13 0.32 -0.75 4.49 4.17 1y4iA1 SER 356 HB2 -0.03 -0.04 0.05 -0.04 3.95 3.90 1y4iA1 SER 356 HB3 -0.03 -0.04 0.01 -0.04 3.93 3.83 1y4iA1 PRO 357 HA -0.01 0.12 0.57 -0.51 4.44 4.61 1y4iA1 PRO 357 HB2 -0.02 -0.00 -0.02 -0.04 2.28 2.19 1y4iA1 PRO 357 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 1y4iA1 PRO 357 HG2 -0.04 0.02 0.00 -0.04 2.03 1.97 1y4iA1 PRO 357 HG3 -0.03 0.05 -0.01 -0.04 2.03 1.99 1y4iA1 PRO 357 HD2 -0.04 0.06 0.06 -0.04 3.68 3.72 1y4iA1 PRO 357 HD3 -0.02 0.17 -0.29 -0.04 3.65 3.47 1y4iA1 VAL 358 H 0.01 0.11 -0.24 -0.55 8.24 7.57 1y4iA1 VAL 358 HA 0.01 -0.04 0.36 -0.75 4.13 3.70 1y4iA1 VAL 358 HB 0.08 0.14 0.10 -0.04 2.12 2.41 1y4iA1 VAL 358 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.83 1y4iA1 VAL 358 HG23 0.05 -0.01 -0.00 -0.04 0.95 0.95 1y4iA1 ALA 359 H -0.00 0.12 0.30 -0.55 8.40 8.28 1y4iA1 ALA 359 HA -0.00 0.18 0.28 -0.75 4.34 4.05 1y4iA1 ALA 359 HB3 -0.01 -0.01 0.17 -0.04 1.41 1.52 1y4iA1 PRO 360 HA -0.01 0.08 0.49 -0.51 4.44 4.50 1y4iA1 PRO 360 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 1y4iA1 PRO 360 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 1y4iA1 PRO 360 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 1y4iA1 PRO 360 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 1y4iA1 PRO 360 HD2 -0.01 0.09 0.22 -0.04 3.68 3.95 1y4iA1 PRO 360 HD3 -0.01 0.28 0.02 -0.04 3.65 3.90 1y4iA1 GLU 361 H -0.01 0.04 -0.54 -0.55 8.60 7.54 1y4iA1 GLU 361 HA -0.01 0.15 0.58 -0.75 4.29 4.25 1y4iA1 GLU 361 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 1y4iA1 GLU 361 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1y4iA1 GLU 361 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.26 1y4iA1 GLU 361 HG3 -0.01 0.01 -0.17 -0.04 2.34 2.12 1y4iA1 GLU 362 H -0.02 0.19 -0.06 -0.55 8.60 8.17 1y4iA1 GLU 362 HA -0.03 0.08 0.43 -0.75 4.29 4.01 1y4iA1 GLU 362 HB2 -0.01 0.05 0.00 -0.04 2.09 2.09 1y4iA1 GLU 362 HB3 -0.02 0.03 -0.05 -0.04 1.99 1.90 1y4iA1 GLU 362 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.25 1y4iA1 GLU 362 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 1y4iA1 ARG 363 H -0.03 0.40 -0.21 -0.55 8.46 8.07 1y4iA1 ARG 363 HA -0.11 0.08 0.57 -0.75 4.34 4.13 1y4iA1 ARG 363 HB2 -0.12 -0.07 -0.01 -0.04 1.90 1.66 1y4iA1 ARG 363 HB3 -0.02 0.18 0.04 -0.04 1.80 1.96 1y4iA1 ARG 363 HG2 -0.03 -0.09 0.02 -0.04 1.67 1.53 1y4iA1 ARG 363 HG3 -0.04 0.12 -0.14 -0.04 1.67 1.57 1y4iA1 ARG 363 HD2 -0.01 -0.08 -0.10 -0.04 3.22 3.00 1y4iA1 ARG 363 HD3 0.00 0.34 -0.05 -0.04 3.22 3.47 1y4iA1 LEU 364 H -0.04 0.21 -0.16 -0.55 8.37 7.84 1y4iA1 LEU 364 HA -0.05 0.20 0.16 -0.75 4.35 3.90 1y4iA1 LEU 364 HB2 -0.02 0.12 0.11 -0.04 1.64 1.81 1y4iA1 LEU 364 HB3 -0.02 -0.06 -0.04 -0.04 1.64 1.48 1y4iA1 LEU 364 HG -0.02 0.04 0.11 -0.04 1.64 1.72 1y4iA1 LEU 364 HD13 -0.01 0.12 0.12 -0.04 0.93 1.12 1y4iA1 LEU 364 HD23 -0.01 -0.05 0.07 -0.04 0.89 0.86 1y4iA1 LYS 365 H -0.04 0.33 -0.32 -0.55 8.42 7.84 1y4iA1 LYS 365 HA -0.03 0.02 0.41 -0.75 4.32 3.96 1y4iA1 LYS 365 HB2 -0.03 0.19 0.15 -0.04 1.87 2.14 1y4iA1 LYS 365 HB3 -0.05 0.08 0.07 -0.04 1.79 1.85 1y4iA1 LYS 365 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1y4iA1 LYS 365 HG3 -0.04 -0.02 -0.12 -0.04 1.46 1.24 1y4iA1 LYS 365 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 1y4iA1 LYS 365 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1y4iA1 LYS 365 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1y4iA1 LYS 365 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1y4iA1 ALA 366 H -0.09 0.37 -0.41 -0.55 8.40 7.73 1y4iA1 ALA 366 HA -0.10 0.01 0.36 -0.75 4.34 3.86 1y4iA1 ALA 366 HB3 -0.15 0.02 0.17 -0.04 1.41 1.41 1y4iA1 GLY 367 H -0.07 0.41 -1.05 -0.55 8.43 7.17 1y4iA1 GLY 367 HA2 -0.08 0.04 0.22 -0.51 4.01 3.68 1y4iA1 GLY 367 HA3 -0.09 -0.04 0.46 -0.51 4.01 3.83 1y4iA1 ILE 368 H -0.12 0.46 -0.37 -0.55 8.25 7.68 1y4iA1 ILE 368 HA -0.09 0.08 0.72 -0.75 4.18 4.14 1y4iA1 ILE 368 HB -0.20 0.12 -0.04 -0.04 1.89 1.73 1y4iA1 ILE 368 HG12 -0.29 -0.07 -0.11 -0.04 1.49 0.97 1y4iA1 ILE 368 HG13 -0.13 0.00 -0.16 -0.04 1.21 0.88 1y4iA1 ILE 368 HG23 -0.09 -0.02 -0.28 -0.04 0.93 0.50 1y4iA1 ILE 368 HD13 -0.24 0.01 -0.17 -0.04 0.88 0.44 1y4iA1 THR 369 H -0.04 0.18 0.11 -0.55 8.28 7.99 1y4iA1 THR 369 HA -0.01 0.17 0.65 -0.75 4.39 4.44 1y4iA1 THR 369 HB 0.01 -0.09 0.12 -0.04 4.32 4.31 1y4iA1 THR 369 HG23 -0.00 0.06 -0.06 -0.04 1.22 1.17 1y4iA1 ASP 370 H 0.02 0.17 0.14 -0.55 8.40 8.18 1y4iA1 ASP 370 HA 0.10 0.16 0.34 -0.75 4.63 4.48 1y4iA1 ASP 370 HB2 0.03 -0.03 0.15 -0.04 2.71 2.82 1y4iA1 ASP 370 HB3 0.06 -0.10 0.05 -0.04 2.70 2.67 1y4iA1 GLY 371 H 0.01 0.02 -0.27 -0.55 8.43 7.64 1y4iA1 GLY 371 HA2 -0.09 0.33 0.55 -0.51 4.01 4.29 1y4iA1 GLY 371 HA3 -0.04 0.05 0.31 -0.51 4.01 3.83 1y4iA1 LEU 372 H -0.05 0.25 -0.43 -0.55 8.37 7.59 1y4iA1 LEU 372 HA -0.13 0.18 0.54 -0.75 4.35 4.19 1y4iA1 LEU 372 HB2 -0.03 -0.18 0.10 -0.04 1.64 1.48 1y4iA1 LEU 372 HB3 -0.04 0.00 0.11 -0.04 1.64 1.66 1y4iA1 LEU 372 HG -0.09 0.08 -0.28 -0.04 1.64 1.31 1y4iA1 LEU 372 HD13 0.05 0.03 -0.13 -0.04 0.93 0.84 1y4iA1 LEU 372 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.73 1y4iA1 ILE 373 H -0.47 0.88 0.53 -0.55 8.25 8.63 1y4iA1 ILE 373 HA -0.29 0.19 0.98 -0.75 4.18 4.31 1y4iA1 ILE 373 HB -1.75 -0.02 0.12 -0.04 1.89 0.20 1y4iA1 ILE 373 HG12 -0.54 0.09 -0.14 -0.04 1.49 0.86 1y4iA1 ILE 373 HG13 -0.39 -0.02 -0.08 -0.04 1.21 0.68 1y4iA1 ILE 373 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.51 1y4iA1 ILE 373 HD13 -0.39 0.00 -0.08 -0.04 0.88 0.37 1y4iA1 ARG 374 H -0.09 0.55 0.36 -0.55 8.46 8.72 1y4iA1 ARG 374 HA -0.03 0.26 1.15 -0.75 4.34 4.97 1y4iA1 ARG 374 HB2 -0.03 -0.04 0.05 -0.04 1.90 1.84 1y4iA1 ARG 374 HB3 -0.00 -0.07 0.12 -0.04 1.80 1.81 1y4iA1 ARG 374 HG2 -0.01 -0.05 -0.19 -0.04 1.67 1.37 1y4iA1 ARG 374 HG3 -0.01 0.12 0.02 -0.04 1.67 1.77 1y4iA1 ARG 374 HD2 -0.12 0.03 -0.03 -0.04 3.22 3.06 1y4iA1 ARG 374 HD3 -0.04 0.10 0.06 -0.04 3.22 3.30 1y4iA1 LEU 375 H 0.08 0.91 0.40 -0.55 8.37 9.22 1y4iA1 LEU 375 HA 0.08 0.22 1.09 -0.75 4.35 4.99 1y4iA1 LEU 375 HB2 0.28 -0.03 -0.10 -0.04 1.64 1.74 1y4iA1 LEU 375 HB3 0.18 0.01 0.16 -0.04 1.64 1.95 1y4iA1 LEU 375 HG 0.09 -0.01 -0.25 -0.04 1.64 1.44 1y4iA1 LEU 375 HD13 0.12 0.03 -0.10 -0.04 0.93 0.93 1y4iA1 LEU 375 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.84 1y4iA1 SER 376 H 0.05 0.72 0.33 -0.55 8.46 9.01 1y4iA1 SER 376 HA 0.05 0.16 0.91 -0.75 4.49 4.85 1y4iA1 SER 376 HB2 0.01 0.06 0.18 -0.04 3.95 4.15 1y4iA1 SER 376 HB3 0.02 -0.06 0.32 -0.04 3.93 4.17 1y4iA1 VAL 377 H 0.09 0.68 0.20 -0.55 8.24 8.66 1y4iA1 VAL 377 HA 0.08 -0.09 0.46 -0.75 4.13 3.83 1y4iA1 VAL 377 HB 0.11 0.13 0.25 -0.04 2.12 2.57 1y4iA1 VAL 377 HG13 0.06 0.01 -0.22 -0.04 0.97 0.78 1y4iA1 VAL 377 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 1y4iA1 GLY 378 H 0.09 -0.08 0.07 -0.55 8.43 7.96 1y4iA1 GLY 378 HA2 0.32 0.31 0.42 -0.51 4.01 4.54 1y4iA1 GLY 378 HA3 0.10 -0.07 0.07 -0.51 4.01 3.60 1y4iA1 LEU 379 H 0.01 0.55 0.31 -0.55 8.37 8.69 1y4iA1 LEU 379 HA -0.10 0.19 0.50 -0.75 4.35 4.18 1y4iA1 LEU 379 HB2 -0.07 -0.03 0.11 -0.04 1.64 1.61 1y4iA1 LEU 379 HB3 -0.10 -0.03 0.17 -0.04 1.64 1.64 1y4iA1 LEU 379 HG -0.15 0.06 0.10 -0.04 1.64 1.61 1y4iA1 LEU 379 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.77 1y4iA1 LEU 379 HD23 -0.53 0.02 -0.06 -0.04 0.89 0.28 1y4iA1 GLU 380 H -0.00 -0.04 -0.18 -0.55 8.60 7.84 1y4iA1 GLU 380 HA -0.02 0.07 0.42 -0.75 4.29 4.00 1y4iA1 GLU 380 HB2 -0.01 -0.01 -0.09 -0.04 2.09 1.94 1y4iA1 GLU 380 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.99 1y4iA1 GLU 380 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 1y4iA1 GLU 380 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1y4iA1 ASP 381 H -0.02 0.08 0.15 -0.55 8.40 8.06 1y4iA1 ASP 381 HA -0.03 0.25 0.66 -0.75 4.63 4.76 1y4iA1 ASP 381 HB2 -0.03 -0.08 0.17 -0.04 2.71 2.73 1y4iA1 ASP 381 HB3 -0.03 -0.05 0.08 -0.04 2.70 2.66 1y4iA1 PRO 382 HA -0.04 0.08 0.29 -0.51 4.44 4.26 1y4iA1 PRO 382 HB2 -0.04 0.03 0.02 -0.04 2.28 2.24 1y4iA1 PRO 382 HB3 -0.03 0.13 0.16 -0.04 2.02 2.24 1y4iA1 PRO 382 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.04 1y4iA1 PRO 382 HG3 -0.02 0.13 0.09 -0.04 2.03 2.19 1y4iA1 PRO 382 HD2 -0.03 0.03 0.25 -0.04 3.68 3.89 1y4iA1 PRO 382 HD3 -0.02 0.35 0.27 -0.04 3.65 4.20 1y4iA1 GLU 383 H -0.05 0.15 -0.20 -0.55 8.60 7.95 1y4iA1 GLU 383 HA -0.11 0.12 0.46 -0.75 4.29 4.01 1y4iA1 GLU 383 HB2 -0.06 0.04 -0.00 -0.04 2.09 2.02 1y4iA1 GLU 383 HB3 -0.06 0.07 0.06 -0.04 1.99 2.02 1y4iA1 GLU 383 HG2 -0.04 -0.08 -0.03 -0.04 2.34 2.15 1y4iA1 GLU 383 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.31 1y4iA1 ASP 384 H -0.05 0.22 -0.29 -0.55 8.40 7.73 1y4iA1 ASP 384 HA -0.06 0.09 0.57 -0.75 4.63 4.48 1y4iA1 ASP 384 HB2 -0.04 0.14 0.13 -0.04 2.71 2.90 1y4iA1 ASP 384 HB3 -0.04 0.00 0.00 -0.04 2.70 2.63 1y4iA1 ILE 385 H -0.06 0.40 -0.17 -0.55 8.25 7.88 1y4iA1 ILE 385 HA -0.03 -0.00 0.40 -0.75 4.18 3.79 1y4iA1 ILE 385 HB -0.06 0.14 0.06 -0.04 1.89 1.99 1y4iA1 ILE 385 HG12 -0.01 -0.08 -0.08 -0.04 1.49 1.28 1y4iA1 ILE 385 HG13 -0.03 0.18 -0.14 -0.04 1.21 1.18 1y4iA1 ILE 385 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1y4iA1 ILE 385 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.66 1y4iA1 ILE 386 H -0.15 0.64 -0.07 -0.55 8.25 8.12 1y4iA1 ILE 386 HA -0.43 0.04 0.42 -0.75 4.18 3.46 1y4iA1 ILE 386 HB -0.30 0.02 0.14 -0.04 1.89 1.71 1y4iA1 ILE 386 HG12 -0.41 0.01 0.02 -0.04 1.49 1.07 1y4iA1 ILE 386 HG13 -0.20 0.01 0.03 -0.04 1.21 1.01 1y4iA1 ILE 386 HG23 -1.31 0.00 -0.12 -0.04 0.93 -0.54 1y4iA1 ILE 386 HD13 -0.11 -0.02 -0.22 -0.04 0.88 0.49 1y4iA1 ASN 387 H -0.15 0.53 -0.25 -0.55 8.53 8.11 1y4iA1 ASN 387 HA -0.10 0.02 0.38 -0.75 4.76 4.31 1y4iA1 ASN 387 HB2 -0.08 0.08 0.20 -0.04 2.88 3.04 1y4iA1 ASN 387 HB3 -0.06 -0.04 0.00 -0.04 2.79 2.66 1y4iA1 ASN 387 HD21 -0.05 -0.05 -0.03 -0.04 7.03 6.87 1y4iA1 ASN 387 HD22 -0.05 -0.04 -0.02 -0.04 7.74 7.59 1y4iA1 ASP 388 H -0.07 0.47 -0.27 -0.55 8.40 7.99 1y4iA1 ASP 388 HA -0.01 0.04 0.48 -0.75 4.63 4.38 1y4iA1 ASP 388 HB2 -0.03 0.11 0.18 -0.04 2.71 2.94 1y4iA1 ASP 388 HB3 -0.01 0.13 0.20 -0.04 2.70 2.98 1y4iA1 LEU 389 H -0.04 0.61 -0.09 -0.55 8.37 8.31 1y4iA1 LEU 389 HA 0.08 0.01 0.39 -0.75 4.35 4.07 1y4iA1 LEU 389 HB2 -0.03 0.07 0.13 -0.04 1.64 1.77 1y4iA1 LEU 389 HB3 0.08 -0.02 -0.04 -0.04 1.64 1.61 1y4iA1 LEU 389 HG 0.00 0.16 0.07 -0.04 1.64 1.83 1y4iA1 LEU 389 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.73 1y4iA1 LEU 389 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.87 1y4iA1 GLU 390 H -0.02 0.80 -0.07 -0.55 8.60 8.75 1y4iA1 GLU 390 HA 0.32 -0.01 0.35 -0.75 4.29 4.19 1y4iA1 GLU 390 HB2 -0.04 0.20 0.12 -0.04 2.09 2.32 1y4iA1 GLU 390 HB3 0.08 0.04 0.09 -0.04 1.99 2.16 1y4iA1 GLU 390 HG2 0.57 -0.01 0.01 -0.04 2.34 2.88 1y4iA1 GLU 390 HG3 0.20 -0.02 -0.03 -0.04 2.34 2.45 1y4iA1 HIS 391 H 0.15 0.53 -0.19 -0.55 8.41 8.36 1y4iA1 HIS 391 HA 0.03 -0.04 0.40 -0.75 4.63 4.27 1y4iA1 HIS 391 HB2 0.00 -0.03 0.15 -0.04 3.26 3.34 1y4iA1 HIS 391 HB3 0.01 0.14 0.25 -0.04 3.20 3.55 1y4iA1 HIS 391 HD2 -0.00 -0.06 0.02 -0.04 6.97 6.88 1y4iA1 HIS 391 HE1 0.01 0.09 0.00 -0.04 7.75 7.81 1y4iA1 ALA 392 H 0.15 0.53 -0.09 -0.55 8.40 8.44 1y4iA1 ALA 392 HA -0.03 0.06 0.39 -0.75 4.34 4.01 1y4iA1 ALA 392 HB3 0.10 0.04 -0.01 -0.04 1.41 1.50 1y4iA1 ILE 393 H 0.05 0.74 -0.07 -0.55 8.25 8.42 1y4iA1 ILE 393 HA 0.01 0.01 0.33 -0.75 4.18 3.78 1y4iA1 ILE 393 HB -0.07 0.07 0.12 -0.04 1.89 1.97 1y4iA1 ILE 393 HG12 -0.02 -0.05 -0.07 -0.04 1.49 1.31 1y4iA1 ILE 393 HG13 0.03 0.06 0.04 -0.04 1.21 1.30 1y4iA1 ILE 393 HG23 -0.36 -0.02 -0.21 -0.04 0.93 0.30 1y4iA1 ILE 393 HD13 -0.23 -0.03 -0.20 -0.04 0.88 0.38 1y4iA1 ARG 394 H 0.06 0.62 -0.06 -0.55 8.46 8.53 1y4iA1 ARG 394 HA 0.11 -0.04 0.37 -0.75 4.34 4.02 1y4iA1 ARG 394 HB2 0.10 0.14 0.15 -0.04 1.90 2.25 1y4iA1 ARG 394 HB3 -0.01 0.09 0.13 -0.04 1.80 1.97 1y4iA1 ARG 394 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.52 1y4iA1 ARG 394 HG3 0.07 -0.05 0.02 -0.04 1.67 1.67 1y4iA1 ARG 394 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.08 1y4iA1 ARG 394 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 1y4iA1 LYS 395 H -0.08 0.55 -0.17 -0.55 8.42 8.17 1y4iA1 LYS 395 HA 0.02 -0.06 0.43 -0.75 4.32 3.96 1y4iA1 LYS 395 HB2 -0.09 0.16 0.16 -0.04 1.87 2.06 1y4iA1 LYS 395 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 1y4iA1 LYS 395 HG2 -0.15 -0.11 0.05 -0.04 1.46 1.20 1y4iA1 LYS 395 HG3 -0.38 0.20 0.11 -0.04 1.46 1.35 1y4iA1 LYS 395 HD2 -0.36 0.08 -0.01 -0.04 1.69 1.35 1y4iA1 LYS 395 HD3 -0.09 -0.02 0.01 -0.04 1.68 1.54 1y4iA1 LYS 395 HE2 -0.10 -0.06 0.00 -0.04 2.99 2.79 1y4iA1 LYS 395 HE3 -0.41 -0.03 -0.00 -0.04 2.99 2.50 1y4iA1 ALA 396 H 0.02 0.51 -0.25 -0.55 8.40 8.14 1y4iA1 ALA 396 HA 0.04 -0.02 0.19 -0.75 4.34 3.80 1y4iA1 ALA 396 HB3 0.04 -0.00 0.07 -0.04 1.41 1.47 1y4iA1 THR 397 H 0.08 0.25 -0.37 -0.55 8.28 7.70 1y4iA1 THR 397 HA 0.04 0.18 0.98 -0.75 4.39 4.83 1y4iA1 THR 397 HB 0.05 -0.12 0.09 -0.04 4.32 4.30 1y4iA1 THR 397 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 1y4iA1 PHE 398 H 0.21 0.44 -0.01 -0.55 8.34 8.44 1y4iA1 PHE 398 HA 0.01 0.06 0.52 -0.75 4.62 4.45 1y4iA1 PHE 398 HB2 0.01 -0.06 0.07 -0.04 3.15 3.13 1y4iA1 PHE 398 HB3 0.00 0.24 0.13 -0.04 3.06 3.38 1y4iA1 PHE 398 HD2 0.00 0.05 0.03 -0.04 7.28 7.31 1y4iA1 PHE 398 HE2 0.00 -0.03 0.00 -0.04 7.38 7.31 1y4iA1 PHE 398 HZ 0.00 -0.04 -0.00 -0.04 7.32 7.24