============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 31 0.900 -12.120 -11.751 41.976 -99.200 -91.000 TYR 37 0.840 -7.163 -9.773 43.954 -99.200 -91.000 HIS 39 0.900 -3.510 -7.071 49.029 -99.200 -91.000 TRP 40 1.040 -0.089 -10.629 55.858 -99.200 -91.000 TRP6 40 1.020 -0.917 -11.023 58.043 -99.200 -91.000 TYR 41 0.840 -2.088 -2.811 53.739 -99.200 -91.000 TYR 54 0.840 2.475 -7.404 45.697 -99.200 -91.000 PHE 60 1.000 4.430 -1.517 47.633 -99.200 -91.000 PHE 67 1.000 8.860 -7.208 57.864 -99.200 -91.000 PHE 76 1.000 -5.213 -15.916 53.315 -99.200 -91.000 TYR 91 0.840 3.892 -6.185 61.838 -99.200 -91.000 PHE 92 1.000 -4.090 -2.245 61.801 -99.200 -91.000 HIS 98 0.900 -15.583 -12.374 49.199 -99.200 -91.000 PHE 103 1.000 -7.710 -1.710 55.907 -99.200 -91.000 PHE 121 1.000 4.419 4.522 94.379 -99.200 -91.000 PHE 123 1.000 -0.011 9.740 93.890 -99.200 -91.000 PHE 144 1.000 1.457 -2.357 84.430 -99.200 -91.000 TYR 145 0.840 6.225 -7.705 79.520 -99.200 -91.000 TRP 153 1.040 -10.410 3.275 91.278 -99.200 -91.000 TRP6 153 1.020 -9.086 4.539 92.781 -99.200 -91.000 TYR 178 0.840 3.315 -2.385 78.120 -99.200 -91.000 TYR 191 0.840 -12.765 12.732 98.918 -99.200 -91.000 HIS 194 0.900 -19.340 6.535 100.325 -99.200 -91.000 TYR 197 0.840 -12.985 7.914 99.027 -99.200 -91.000 HIS 203 0.900 1.524 -7.446 86.501 -99.200 -91.000 PHE 214 1.000 -7.555 8.681 100.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4jA1 GLU 1 HA -0.02 -0.06 0.18 -0.75 4.29 3.63 1a4jA1 GLU 1 HB2 -0.01 0.03 -0.21 -0.04 2.09 1.86 1a4jA1 GLU 1 HB3 -0.01 0.02 0.00 -0.04 1.99 1.97 1a4jA1 GLU 1 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1a4jA1 GLU 1 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 1a4jA1 LEU 2 H -0.04 0.17 0.05 -0.55 8.37 8.01 1a4jA1 LEU 2 HA -0.08 0.05 0.62 -0.75 4.35 4.18 1a4jA1 LEU 2 HB2 -0.12 -0.00 0.05 -0.04 1.64 1.54 1a4jA1 LEU 2 HB3 -0.02 0.04 0.11 -0.04 1.64 1.73 1a4jA1 LEU 2 HG -0.04 -0.10 -0.00 -0.04 1.64 1.45 1a4jA1 LEU 2 HD13 -0.12 0.04 -0.08 -0.04 0.93 0.72 1a4jA1 LEU 2 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 1a4jA1 VAL 3 H -0.02 0.12 0.22 -0.55 8.24 8.01 1a4jA1 VAL 3 HA 0.01 0.21 0.78 -0.75 4.13 4.38 1a4jA1 VAL 3 HB 0.01 -0.04 -0.01 -0.04 2.12 2.05 1a4jA1 VAL 3 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 1a4jA1 VAL 3 HG23 -0.01 0.02 0.05 -0.04 0.95 0.98 1a4jA1 MET 4 H 0.02 0.29 0.09 -0.55 8.47 8.33 1a4jA1 MET 4 HA 0.02 0.30 0.93 -0.75 4.52 5.01 1a4jA1 MET 4 HB2 0.03 -0.01 -0.11 -0.04 2.15 2.02 1a4jA1 MET 4 HB3 -0.02 -0.04 -0.18 -0.04 2.03 1.75 1a4jA1 MET 4 HG2 -0.01 -0.05 -0.42 -0.04 2.63 2.10 1a4jA1 MET 4 HG3 -0.03 0.06 -0.42 -0.04 2.56 2.14 1a4jA1 MET 4 HE3 -0.04 0.02 -0.30 -0.04 2.10 1.74 1a4jA1 THR 5 H 0.05 0.81 0.29 -0.55 8.28 8.88 1a4jA1 THR 5 HA 0.06 0.13 0.94 -0.75 4.39 4.76 1a4jA1 THR 5 HB 0.05 -0.01 0.16 -0.04 4.32 4.47 1a4jA1 THR 5 HG23 0.04 0.00 -0.17 -0.04 1.22 1.06 1a4jA1 GLN 6 H 0.08 0.14 0.18 -0.55 8.47 8.32 1a4jA1 GLN 6 HA 0.13 0.21 0.93 -0.75 4.36 4.87 1a4jA1 GLN 6 HB2 0.10 -0.00 0.11 -0.04 2.15 2.31 1a4jA1 GLN 6 HB3 0.14 0.14 -0.10 -0.04 2.02 2.17 1a4jA1 GLN 6 HG2 0.15 0.09 -0.04 -0.04 2.40 2.56 1a4jA1 GLN 6 HG3 0.09 -0.11 -0.03 -0.04 2.39 2.29 1a4jA1 GLN 6 HE21 0.14 0.66 0.16 -0.04 6.97 7.89 1a4jA1 GLN 6 HE22 0.24 0.08 -0.14 -0.04 7.69 7.84 1a4jA1 THR 7 H 0.11 0.22 0.11 -0.55 8.28 8.17 1a4jA1 THR 7 HA 0.06 0.01 0.28 -0.75 4.39 3.98 1a4jA1 THR 7 HB 0.07 -0.02 0.20 -0.04 4.32 4.53 1a4jA1 THR 7 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1a4jA1 PRO 8 HA 0.04 0.05 0.62 -0.51 4.44 4.64 1a4jA1 PRO 8 HB2 0.04 0.00 -0.02 -0.04 2.28 2.26 1a4jA1 PRO 8 HB3 0.03 0.08 0.09 -0.04 2.02 2.18 1a4jA1 PRO 8 HG2 0.03 0.04 0.23 -0.04 2.03 2.29 1a4jA1 PRO 8 HG3 0.04 0.07 0.15 -0.04 2.03 2.25 1a4jA1 PRO 8 HD2 0.10 0.12 0.12 -0.04 3.68 3.98 1a4jA1 PRO 8 HD3 0.08 -0.00 0.28 -0.04 3.65 3.97 1a4jA1 LEU 9 H 0.03 0.17 0.34 -0.55 8.37 8.37 1a4jA1 LEU 9 HA 0.04 0.21 0.50 -0.75 4.35 4.34 1a4jA1 LEU 9 HB2 0.03 0.04 0.24 -0.04 1.64 1.91 1a4jA1 LEU 9 HB3 0.02 -0.07 0.11 -0.04 1.64 1.66 1a4jA1 LEU 9 HG 0.03 -0.03 0.09 -0.04 1.64 1.68 1a4jA1 LEU 9 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1a4jA1 LEU 9 HD23 0.03 0.01 0.15 -0.04 0.89 1.04 1a4jA1 SER 10 H 0.03 0.17 -0.00 -0.55 8.46 8.11 1a4jA1 SER 10 HA 0.04 0.20 0.85 -0.75 4.49 4.83 1a4jA1 SER 10 HB2 0.02 -0.02 -0.10 -0.04 3.95 3.80 1a4jA1 SER 10 HB3 0.02 -0.05 0.03 -0.04 3.93 3.88 1a4jA1 LEU 11 H 0.06 0.89 0.26 -0.55 8.37 9.03 1a4jA1 LEU 11 HA 0.04 0.22 1.04 -0.75 4.35 4.90 1a4jA1 LEU 11 HB2 0.02 -0.01 -0.16 -0.04 1.64 1.45 1a4jA1 LEU 11 HB3 0.02 -0.07 0.10 -0.04 1.64 1.64 1a4jA1 LEU 11 HG 0.01 0.01 0.02 -0.04 1.64 1.64 1a4jA1 LEU 11 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.74 1a4jA1 LEU 11 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1a4jA1 PRO 12 HA 0.12 0.11 0.45 -0.51 4.44 4.60 1a4jA1 PRO 12 HB2 0.14 0.01 -0.03 -0.04 2.28 2.35 1a4jA1 PRO 12 HB3 0.26 0.03 -0.07 -0.04 2.02 2.20 1a4jA1 PRO 12 HG2 0.09 0.03 0.06 -0.04 2.03 2.17 1a4jA1 PRO 12 HG3 0.09 -0.01 -0.02 -0.04 2.03 2.06 1a4jA1 PRO 12 HD2 0.05 0.09 0.23 -0.04 3.68 4.01 1a4jA1 PRO 12 HD3 0.05 0.24 0.05 -0.04 3.65 3.95 1a4jA1 VAL 13 H 0.06 0.60 0.40 -0.55 8.24 8.75 1a4jA1 VAL 13 HA 0.02 0.13 0.78 -0.75 4.13 4.30 1a4jA1 VAL 13 HB 0.01 0.04 -0.33 -0.04 2.12 1.79 1a4jA1 VAL 13 HG13 0.02 0.05 -0.22 -0.04 0.97 0.77 1a4jA1 VAL 13 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.84 1a4jA1 SER 14 H -0.00 0.18 0.16 -0.55 8.46 8.25 1a4jA1 SER 14 HA -0.02 0.16 0.89 -0.75 4.49 4.77 1a4jA1 SER 14 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.94 1a4jA1 SER 14 HB3 -0.02 0.08 0.07 -0.04 3.93 4.02 1a4jA1 LEU 15 H -0.02 0.15 0.13 -0.55 8.37 8.09 1a4jA1 LEU 15 HA -0.02 0.10 0.36 -0.75 4.35 4.03 1a4jA1 LEU 15 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.70 1a4jA1 LEU 15 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 1a4jA1 LEU 15 HG -0.01 0.02 0.04 -0.04 1.64 1.65 1a4jA1 LEU 15 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1a4jA1 LEU 15 HD23 -0.00 -0.01 -0.28 -0.04 0.89 0.56 1a4jA1 GLY 16 H -0.03 0.68 0.29 -0.55 8.43 8.83 1a4jA1 GLY 16 HA2 -0.04 -0.00 0.37 -0.51 4.01 3.83 1a4jA1 GLY 16 HA3 -0.03 0.14 0.71 -0.51 4.01 4.32 1a4jA1 ASP 17 H -0.03 0.45 -0.32 -0.55 8.40 7.95 1a4jA1 ASP 17 HA -0.03 0.11 0.62 -0.75 4.63 4.58 1a4jA1 ASP 17 HB2 -0.02 0.21 0.15 -0.04 2.71 3.00 1a4jA1 ASP 17 HB3 -0.02 0.01 0.18 -0.04 2.70 2.82 1a4jA1 GLN 18 H -0.04 0.13 0.22 -0.55 8.47 8.23 1a4jA1 GLN 18 HA -0.07 0.35 0.98 -0.75 4.36 4.86 1a4jA1 GLN 18 HB2 -0.06 -0.02 0.11 -0.04 2.15 2.14 1a4jA1 GLN 18 HB3 -0.04 -0.06 0.17 -0.04 2.02 2.04 1a4jA1 GLN 18 HG2 -0.04 -0.04 -0.09 -0.04 2.40 2.19 1a4jA1 GLN 18 HG3 -0.05 0.01 -0.74 -0.04 2.39 1.57 1a4jA1 GLN 18 HE21 -0.05 0.00 -0.12 -0.04 6.97 6.76 1a4jA1 GLN 18 HE22 -0.04 -0.03 -0.08 -0.04 7.69 7.49 1a4jA1 ALA 19 H -0.09 0.71 0.33 -0.55 8.40 8.80 1a4jA1 ALA 19 HA -0.06 0.17 0.89 -0.75 4.34 4.59 1a4jA1 ALA 19 HB3 -0.10 0.00 -0.04 -0.04 1.41 1.23 1a4jA1 SER 20 H -0.07 0.25 0.11 -0.55 8.46 8.21 1a4jA1 SER 20 HA -0.13 0.32 1.01 -0.75 4.49 4.93 1a4jA1 SER 20 HB2 -0.05 -0.05 -0.12 -0.04 3.95 3.70 1a4jA1 SER 20 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.87 1a4jA1 ILE 21 H -0.21 0.77 0.32 -0.55 8.25 8.59 1a4jA1 ILE 21 HA -0.01 0.14 0.91 -0.75 4.18 4.47 1a4jA1 ILE 21 HB -0.35 -0.00 0.05 -0.04 1.89 1.56 1a4jA1 ILE 21 HG12 -0.01 0.08 -0.06 -0.04 1.49 1.46 1a4jA1 ILE 21 HG13 -0.12 -0.04 -0.33 -0.04 1.21 0.68 1a4jA1 ILE 21 HG23 0.26 -0.01 -0.22 -0.04 0.93 0.92 1a4jA1 ILE 21 HD13 -0.31 0.00 -0.13 -0.04 0.88 0.39 1a4jA1 SER 22 H 0.13 0.20 0.23 -0.55 8.46 8.46 1a4jA1 SER 22 HA 0.26 0.30 1.14 -0.75 4.49 5.44 1a4jA1 SER 22 HB2 0.09 0.01 0.06 -0.04 3.95 4.07 1a4jA1 SER 22 HB3 0.12 -0.10 0.07 -0.04 3.93 3.97 1a4jA1 CYS 23 H 0.35 0.72 0.36 -0.55 8.50 9.38 1a4jA1 CYS 23 HA 0.15 0.16 0.80 -0.75 4.58 4.93 1a4jA1 CYS 23 HB2 -0.04 0.00 -0.19 -0.04 2.97 2.70 1a4jA1 CYS 23 HB3 0.02 0.01 -0.03 -0.04 2.97 2.93 1a4jA1 ARG 24 H 0.09 0.61 0.25 -0.55 8.46 8.86 1a4jA1 ARG 24 HA 0.13 0.24 1.18 -0.75 4.34 5.13 1a4jA1 ARG 24 HB2 0.07 -0.08 0.03 -0.04 1.90 1.88 1a4jA1 ARG 24 HB3 0.06 -0.02 0.15 -0.04 1.80 1.94 1a4jA1 ARG 24 HG2 0.04 0.23 0.05 -0.04 1.67 1.95 1a4jA1 ARG 24 HG3 0.03 -0.12 -0.00 -0.04 1.67 1.53 1a4jA1 ARG 24 HD2 0.02 0.04 -0.05 -0.04 3.22 3.19 1a4jA1 ARG 24 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 1a4jA1 SER 25 H 0.13 0.82 0.36 -0.55 8.46 9.23 1a4jA1 SER 25 HA 0.05 0.22 1.04 -0.75 4.49 5.05 1a4jA1 SER 25 HB2 0.06 -0.10 0.04 -0.04 3.95 3.91 1a4jA1 SER 25 HB3 0.12 -0.09 -0.06 -0.04 3.93 3.86 1a4jA1 SER 26 H 0.01 0.28 0.25 -0.55 8.46 8.45 1a4jA1 SER 26 HA 0.00 0.06 0.49 -0.75 4.49 4.30 1a4jA1 SER 26 HB2 -0.03 0.05 0.11 -0.04 3.95 4.04 1a4jA1 SER 26 HB3 -0.01 0.03 0.28 -0.04 3.93 4.18 1a4jA1 GLN 27 H -0.02 0.07 -0.03 -0.55 8.47 7.95 1a4jA1 GLN 27 HA -0.00 0.18 0.80 -0.75 4.36 4.59 1a4jA1 GLN 27 HB2 -0.16 0.04 -0.09 -0.04 2.15 1.90 1a4jA1 GLN 27 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1a4jA1 GLN 27 HG2 -0.09 0.07 -0.13 -0.04 2.40 2.22 1a4jA1 GLN 27 HG3 -0.12 -0.16 -0.26 -0.04 2.39 1.81 1a4jA1 GLN 27 HE21 -0.23 0.03 -0.13 -0.04 6.97 6.60 1a4jA1 GLN 27 HE22 -0.15 0.03 -0.12 -0.04 7.69 7.41 1a4jA1 SER 28 H 0.06 0.11 0.08 -0.55 8.46 8.17 1a4jA1 SER 28 HA 0.10 0.11 0.18 -0.75 4.49 4.13 1a4jA1 SER 28 HB2 0.05 -0.02 0.04 -0.04 3.95 3.98 1a4jA1 SER 28 HB3 0.07 0.04 0.13 -0.04 3.93 4.13 1a4jA1 LEU 29 H 0.22 0.58 0.26 -0.55 8.37 8.88 1a4jA1 LEU 29 HA 0.17 0.10 0.57 -0.75 4.35 4.45 1a4jA1 LEU 29 HB2 0.15 0.02 -0.03 -0.04 1.64 1.74 1a4jA1 LEU 29 HB3 0.03 -0.13 0.06 -0.04 1.64 1.56 1a4jA1 LEU 29 HG 0.30 0.25 0.06 -0.04 1.64 2.20 1a4jA1 LEU 29 HD13 -0.26 -0.03 -0.13 -0.04 0.93 0.47 1a4jA1 LEU 29 HD23 0.12 -0.03 -0.22 -0.04 0.89 0.73 1a4jA1 VAL 30 H 0.11 -0.01 -0.50 -0.55 8.24 7.30 1a4jA1 VAL 30 HA 0.08 0.15 0.65 -0.75 4.13 4.25 1a4jA1 VAL 30 HB 0.06 -0.06 0.09 -0.04 2.12 2.17 1a4jA1 VAL 30 HG13 0.05 0.08 -0.07 -0.04 0.97 0.99 1a4jA1 VAL 30 HG23 0.08 -0.03 0.06 -0.04 0.95 1.02 1a4jA1 HIS 31 H 0.17 0.53 0.29 -0.55 8.41 8.86 1a4jA1 HIS 31 HA -0.02 0.07 0.38 -0.75 4.63 4.31 1a4jA1 HIS 31 HB2 0.29 0.03 0.12 -0.04 3.26 3.65 1a4jA1 HIS 31 HB3 0.17 -0.05 0.00 -0.04 3.20 3.27 1a4jA1 HIS 31 HD2 -0.04 0.10 0.13 -0.04 6.97 7.11 1a4jA1 HIS 31 HE1 -0.01 0.03 0.02 -0.04 7.75 7.75 1a4jA1 SER 32 H -0.34 0.16 0.16 -0.55 8.46 7.90 1a4jA1 SER 32 HA 0.03 0.15 0.42 -0.75 4.49 4.35 1a4jA1 SER 32 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 1a4jA1 SER 32 HB3 -0.08 0.02 0.13 -0.04 3.93 3.97 1a4jA1 ASN 33 H 0.61 0.01 -0.39 -0.55 8.53 8.21 1a4jA1 ASN 33 HA 0.10 0.16 0.56 -0.75 4.76 4.83 1a4jA1 ASN 33 HB2 0.04 0.03 0.12 -0.04 2.88 3.02 1a4jA1 ASN 33 HB3 0.10 -0.01 0.04 -0.04 2.79 2.89 1a4jA1 ASN 33 HD21 0.10 -0.01 -0.05 -0.04 7.03 7.03 1a4jA1 ASN 33 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 1a4jA1 GLY 34 H 0.12 0.47 -0.58 -0.55 8.43 7.90 1a4jA1 GLY 34 HA2 0.04 0.04 0.26 -0.51 4.01 3.84 1a4jA1 GLY 34 HA3 0.02 0.16 0.85 -0.51 4.01 4.53 1a4jA1 ASN 35 H -0.04 0.12 -0.24 -0.55 8.53 7.83 1a4jA1 ASN 35 HA -0.14 0.08 0.32 -0.75 4.76 4.27 1a4jA1 ASN 35 HB2 -0.84 -0.05 -0.09 -0.04 2.88 1.86 1a4jA1 ASN 35 HB3 -0.55 0.00 0.00 -0.04 2.79 2.20 1a4jA1 ASN 35 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.99 1a4jA1 ASN 35 HD22 -0.14 -0.00 -0.02 -0.04 7.74 7.54 1a4jA1 THR 36 H -0.22 0.21 0.11 -0.55 8.28 7.83 1a4jA1 THR 36 HA -0.03 0.33 0.95 -0.75 4.39 4.88 1a4jA1 THR 36 HB 0.00 -0.02 0.14 -0.04 4.32 4.40 1a4jA1 THR 36 HG23 0.14 -0.02 -0.27 -0.04 1.22 1.02 1a4jA1 TYR 37 H 0.07 0.28 0.02 -0.55 8.29 8.11 1a4jA1 TYR 37 HA -0.21 0.06 0.62 -0.75 4.56 4.29 1a4jA1 TYR 37 HB2 -0.03 -0.13 0.04 -0.04 3.06 2.90 1a4jA1 TYR 37 HB3 0.09 0.03 0.03 -0.04 2.98 3.09 1a4jA1 TYR 37 HD2 0.09 0.00 -0.04 -0.04 7.15 7.15 1a4jA1 TYR 37 HE2 -0.12 -0.01 -0.06 -0.04 6.85 6.62 1a4jA1 LEU 38 H -0.42 0.40 0.14 -0.55 8.37 7.95 1a4jA1 LEU 38 HA -0.49 0.33 0.97 -0.75 4.35 4.41 1a4jA1 LEU 38 HB2 -0.85 -0.02 -0.21 -0.04 1.64 0.53 1a4jA1 LEU 38 HB3 -0.70 -0.04 0.03 -0.04 1.64 0.90 1a4jA1 LEU 38 HG -2.30 -0.01 -0.21 -0.04 1.64 -0.93 1a4jA1 LEU 38 HD13 -0.60 0.01 -0.31 -0.04 0.93 -0.01 1a4jA1 LEU 38 HD23 -0.56 0.03 -0.11 -0.04 0.89 0.21 1a4jA1 HIS 39 H -0.29 0.83 0.33 -0.55 8.41 8.74 1a4jA1 HIS 39 HA -0.03 0.15 0.86 -0.75 4.63 4.86 1a4jA1 HIS 39 HB2 0.10 -0.00 -0.05 -0.04 3.26 3.27 1a4jA1 HIS 39 HB3 -0.16 0.19 0.19 -0.04 3.20 3.38 1a4jA1 HIS 39 HD2 0.01 0.10 -0.27 -0.04 6.97 6.76 1a4jA1 HIS 39 HE1 0.20 0.05 -0.07 -0.04 7.75 7.88 1a4jA1 TRP 40 H 0.16 0.68 0.34 -0.55 7.97 8.61 1a4jA1 TRP 40 HA 0.21 0.26 1.08 -0.75 4.62 5.43 1a4jA1 TRP 40 HB2 0.01 -0.10 0.09 -0.04 3.23 3.19 1a4jA1 TRP 40 HB3 0.12 0.07 -0.08 -0.04 3.23 3.31 1a4jA1 TRP 40 HD1 0.00 0.00 -0.25 -0.04 7.22 6.93 1a4jA1 TRP 40 HE1 0.06 0.07 -0.23 -0.04 10.20 10.06 1a4jA1 TRP 40 HE3 0.19 0.08 -0.28 -0.04 7.59 7.54 1a4jA1 TRP 40 HZ2 0.13 -0.01 -0.48 -0.04 7.44 7.04 1a4jA1 TRP 40 HZ3 0.10 0.01 -0.29 -0.04 7.13 6.91 1a4jA1 TRP 40 HH2 0.09 -0.03 -0.51 -0.04 7.19 6.69 1a4jA1 TYR 41 H 0.64 0.89 0.40 -0.55 8.29 9.66 1a4jA1 TYR 41 HA 0.14 0.26 1.09 -0.75 4.56 5.29 1a4jA1 TYR 41 HB2 0.27 -0.03 -0.04 -0.04 3.06 3.22 1a4jA1 TYR 41 HB3 0.11 -0.02 -0.11 -0.04 2.98 2.93 1a4jA1 TYR 41 HD2 0.12 0.06 -0.39 -0.04 7.15 6.90 1a4jA1 TYR 41 HE2 0.00 -0.01 -0.22 -0.04 6.85 6.58 1a4jA1 LEU 42 H 0.11 0.55 0.35 -0.55 8.37 8.83 1a4jA1 LEU 42 HA -0.27 0.25 0.97 -0.75 4.35 4.54 1a4jA1 LEU 42 HB2 -0.66 -0.00 -0.11 -0.04 1.64 0.82 1a4jA1 LEU 42 HB3 -0.16 0.00 0.05 -0.04 1.64 1.49 1a4jA1 LEU 42 HG -0.16 -0.05 -0.53 -0.04 1.64 0.86 1a4jA1 LEU 42 HD13 -0.83 0.03 -0.34 -0.04 0.93 -0.25 1a4jA1 LEU 42 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 1a4jA1 GLN 43 H -0.05 0.85 0.31 -0.55 8.47 9.03 1a4jA1 GLN 43 HA 0.04 0.20 0.85 -0.75 4.36 4.69 1a4jA1 GLN 43 HB2 0.22 -0.08 -0.11 -0.04 2.15 2.13 1a4jA1 GLN 43 HB3 0.24 -0.04 0.08 -0.04 2.02 2.26 1a4jA1 GLN 43 HG2 0.05 0.09 -0.28 -0.04 2.40 2.21 1a4jA1 GLN 43 HG3 0.03 0.01 -0.36 -0.04 2.39 2.02 1a4jA1 GLN 43 HE21 -0.08 -0.08 -0.03 -0.04 6.97 6.75 1a4jA1 GLN 43 HE22 -0.04 0.25 0.06 -0.04 7.69 7.92 1a4jA1 LYS 44 H 0.01 0.21 0.03 -0.55 8.42 8.12 1a4jA1 LYS 44 HA 0.01 0.16 0.97 -0.75 4.32 4.70 1a4jA1 LYS 44 HB2 0.02 -0.05 0.05 -0.04 1.87 1.85 1a4jA1 LYS 44 HB3 0.02 0.06 0.12 -0.04 1.79 1.94 1a4jA1 LYS 44 HG2 -0.01 0.07 -0.19 -0.04 1.46 1.30 1a4jA1 LYS 44 HG3 -0.00 -0.07 -0.14 -0.04 1.46 1.21 1a4jA1 LYS 44 HD2 0.03 -0.06 0.02 -0.04 1.69 1.63 1a4jA1 LYS 44 HD3 0.03 0.18 -0.06 -0.04 1.68 1.80 1a4jA1 LYS 44 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1a4jA1 LYS 44 HE3 0.03 -0.07 -0.02 -0.04 2.99 2.89 1a4jA1 PRO 45 HA 0.03 -0.01 0.43 -0.51 4.44 4.37 1a4jA1 PRO 45 HB2 0.02 0.02 0.02 -0.04 2.28 2.31 1a4jA1 PRO 45 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 1a4jA1 PRO 45 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 1a4jA1 PRO 45 HG3 0.03 0.03 0.10 -0.04 2.03 2.15 1a4jA1 PRO 45 HD2 0.02 0.19 0.31 -0.04 3.68 4.16 1a4jA1 PRO 45 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 1a4jA1 GLY 46 H 0.02 0.11 0.17 -0.55 8.43 8.18 1a4jA1 GLY 46 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 1a4jA1 GLY 46 HA3 0.01 0.05 0.42 -0.51 4.01 3.98 1a4jA1 GLN 47 H 0.01 0.60 -0.48 -0.55 8.47 8.05 1a4jA1 GLN 47 HA 0.01 0.10 0.83 -0.75 4.36 4.54 1a4jA1 GLN 47 HB2 0.01 0.09 0.03 -0.04 2.15 2.24 1a4jA1 GLN 47 HB3 0.01 0.15 0.06 -0.04 2.02 2.20 1a4jA1 GLN 47 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 1a4jA1 GLN 47 HG3 0.01 -0.00 -0.09 -0.04 2.39 2.27 1a4jA1 GLN 47 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1a4jA1 GLN 47 HE22 0.02 0.01 -0.04 -0.04 7.69 7.63 1a4jA1 SER 48 H 0.00 0.07 0.17 -0.55 8.46 8.16 1a4jA1 SER 48 HA -0.03 0.11 0.63 -0.75 4.49 4.45 1a4jA1 SER 48 HB2 -0.03 -0.00 0.13 -0.04 3.95 4.00 1a4jA1 SER 48 HB3 -0.01 -0.06 0.12 -0.04 3.93 3.93 1a4jA1 PRO 49 HA 0.06 0.17 0.39 -0.51 4.44 4.54 1a4jA1 PRO 49 HB2 -0.06 -0.02 -0.11 -0.04 2.28 2.05 1a4jA1 PRO 49 HB3 -0.01 -0.00 -0.09 -0.04 2.02 1.87 1a4jA1 PRO 49 HG2 -0.30 0.02 0.01 -0.04 2.03 1.72 1a4jA1 PRO 49 HG3 -0.19 0.06 0.00 -0.04 2.03 1.87 1a4jA1 PRO 49 HD2 -0.09 0.07 0.17 -0.04 3.68 3.78 1a4jA1 PRO 49 HD3 -0.09 0.15 0.22 -0.04 3.65 3.89 1a4jA1 LYS 50 H 0.12 0.43 0.29 -0.55 8.42 8.70 1a4jA1 LYS 50 HA 0.09 0.12 0.92 -0.75 4.32 4.70 1a4jA1 LYS 50 HB2 0.04 0.11 0.15 -0.04 1.87 2.13 1a4jA1 LYS 50 HB3 0.05 0.04 -0.06 -0.04 1.79 1.77 1a4jA1 LYS 50 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 1a4jA1 LYS 50 HG3 0.06 -0.01 0.05 -0.04 1.46 1.52 1a4jA1 LYS 50 HD2 0.04 0.28 -0.31 -0.04 1.69 1.66 1a4jA1 LYS 50 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1a4jA1 LYS 50 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.93 1a4jA1 LYS 50 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 1a4jA1 LEU 51 H 0.01 0.14 0.10 -0.55 8.37 8.07 1a4jA1 LEU 51 HA -0.47 0.05 0.49 -0.75 4.35 3.67 1a4jA1 LEU 51 HB2 -0.32 -0.01 0.03 -0.04 1.64 1.31 1a4jA1 LEU 51 HB3 -0.62 0.00 0.08 -0.04 1.64 1.06 1a4jA1 LEU 51 HG -0.45 0.00 -0.37 -0.04 1.64 0.78 1a4jA1 LEU 51 HD13 -0.65 -0.00 -0.10 -0.04 0.93 0.14 1a4jA1 LEU 51 HD23 -0.85 -0.01 -0.10 -0.04 0.89 -0.12 1a4jA1 LEU 52 H -0.19 0.59 0.45 -0.55 8.37 8.67 1a4jA1 LEU 52 HA -0.01 0.19 0.93 -0.75 4.35 4.70 1a4jA1 LEU 52 HB2 0.00 0.08 0.07 -0.04 1.64 1.75 1a4jA1 LEU 52 HB3 -0.22 -0.03 -0.09 -0.04 1.64 1.26 1a4jA1 LEU 52 HG -0.07 0.01 -0.12 -0.04 1.64 1.42 1a4jA1 LEU 52 HD13 -0.41 -0.01 -0.17 -0.04 0.93 0.29 1a4jA1 LEU 52 HD23 -0.24 0.03 -0.17 -0.04 0.89 0.47 1a4jA1 ILE 53 H 0.05 0.36 0.35 -0.55 8.25 8.46 1a4jA1 ILE 53 HA 0.03 0.39 0.91 -0.75 4.18 4.76 1a4jA1 ILE 53 HB 0.34 -0.12 -0.02 -0.04 1.89 2.05 1a4jA1 ILE 53 HG12 0.01 -0.01 -0.74 -0.04 1.49 0.70 1a4jA1 ILE 53 HG13 -0.03 -0.02 -0.28 -0.04 1.21 0.83 1a4jA1 ILE 53 HG23 0.13 0.02 -0.45 -0.04 0.93 0.59 1a4jA1 ILE 53 HD13 0.02 0.03 -0.41 -0.04 0.88 0.48 1a4jA1 TYR 54 H -0.19 0.83 0.25 -0.55 8.29 8.64 1a4jA1 TYR 54 HA 0.32 0.07 0.83 -0.75 4.56 5.02 1a4jA1 TYR 54 HB2 0.31 -0.05 0.01 -0.04 3.06 3.29 1a4jA1 TYR 54 HB3 0.03 0.02 -0.18 -0.04 2.98 2.81 1a4jA1 TYR 54 HD2 0.16 -0.02 -0.32 -0.04 7.15 6.94 1a4jA1 TYR 54 HE2 0.16 0.01 -0.17 -0.04 6.85 6.80 1a4jA1 LYS 55 H 0.07 0.09 0.00 -0.55 8.42 8.03 1a4jA1 LYS 55 HA -0.14 0.12 0.52 -0.75 4.32 4.07 1a4jA1 LYS 55 HB2 0.12 0.09 0.12 -0.04 1.87 2.16 1a4jA1 LYS 55 HB3 -0.02 -0.01 0.21 -0.04 1.79 1.93 1a4jA1 LYS 55 HG2 0.33 -0.06 -0.04 -0.04 1.46 1.65 1a4jA1 LYS 55 HG3 0.51 0.04 -0.16 -0.04 1.46 1.80 1a4jA1 LYS 55 HD2 -0.28 -0.04 -0.08 -0.04 1.69 1.25 1a4jA1 LYS 55 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 1a4jA1 LYS 55 HE2 0.13 0.03 -0.02 -0.04 2.99 3.09 1a4jA1 LYS 55 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1a4jA1 VAL 56 H -0.11 0.78 0.03 -0.55 8.24 8.39 1a4jA1 VAL 56 HA 0.09 0.01 0.25 -0.75 4.13 3.73 1a4jA1 VAL 56 HB 0.07 0.15 0.15 -0.04 2.12 2.44 1a4jA1 VAL 56 HG13 0.28 0.04 -0.28 -0.04 0.97 0.97 1a4jA1 VAL 56 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.67 1a4jA1 SER 57 H -0.01 0.53 0.09 -0.55 8.46 8.53 1a4jA1 SER 57 HA 0.03 0.12 0.96 -0.75 4.49 4.84 1a4jA1 SER 57 HB2 0.00 -0.06 0.25 -0.04 3.95 4.09 1a4jA1 SER 57 HB3 0.04 0.20 0.03 -0.04 3.93 4.16 1a4jA1 ASN 58 H -0.20 0.47 0.06 -0.55 8.53 8.32 1a4jA1 ASN 58 HA -0.21 0.12 0.82 -0.75 4.76 4.74 1a4jA1 ASN 58 HB2 -1.40 0.11 0.16 -0.04 2.88 1.72 1a4jA1 ASN 58 HB3 -1.05 0.01 -0.04 -0.04 2.79 1.66 1a4jA1 ASN 58 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 1a4jA1 ASN 58 HD22 -0.06 0.01 0.02 -0.04 7.74 7.67 1a4jA1 ARG 59 H -0.10 0.16 0.21 -0.55 8.46 8.17 1a4jA1 ARG 59 HA 0.00 0.19 0.78 -0.75 4.34 4.55 1a4jA1 ARG 59 HB2 0.01 -0.10 0.18 -0.04 1.90 1.96 1a4jA1 ARG 59 HB3 0.06 0.12 0.02 -0.04 1.80 1.96 1a4jA1 ARG 59 HG2 0.05 -0.01 -0.08 -0.04 1.67 1.59 1a4jA1 ARG 59 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.60 1a4jA1 ARG 59 HD2 0.16 0.01 -0.13 -0.04 3.22 3.21 1a4jA1 ARG 59 HD3 0.10 0.43 0.11 -0.04 3.22 3.81 1a4jA1 PHE 60 H 0.24 0.66 0.23 -0.55 8.34 8.92 1a4jA1 PHE 60 HA 0.30 -0.03 0.38 -0.75 4.62 4.51 1a4jA1 PHE 60 HB2 0.15 -0.07 -0.23 -0.04 3.15 2.95 1a4jA1 PHE 60 HB3 0.05 0.17 -0.08 -0.04 3.06 3.16 1a4jA1 PHE 60 HD2 0.09 0.09 -0.04 -0.04 7.28 7.38 1a4jA1 PHE 60 HE2 -0.03 -0.01 -0.00 -0.04 7.38 7.30 1a4jA1 PHE 60 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 1a4jA1 SER 61 H -0.88 0.05 0.13 -0.55 8.46 7.22 1a4jA1 SER 61 HA -0.13 0.02 0.39 -0.75 4.49 4.02 1a4jA1 SER 61 HB2 -0.25 0.03 -0.03 -0.04 3.95 3.66 1a4jA1 SER 61 HB3 -0.23 0.01 0.12 -0.04 3.93 3.78 1a4jA1 GLY 62 H -0.04 0.12 0.16 -0.55 8.43 8.12 1a4jA1 GLY 62 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 1a4jA1 GLY 62 HA3 -0.01 0.13 0.61 -0.51 4.01 4.23 1a4jA1 VAL 63 H 0.04 0.46 -0.23 -0.55 8.24 7.97 1a4jA1 VAL 63 HA 0.11 0.11 0.59 -0.75 4.13 4.19 1a4jA1 VAL 63 HB 0.09 0.03 0.12 -0.04 2.12 2.32 1a4jA1 VAL 63 HG13 0.08 0.02 -0.11 -0.04 0.97 0.92 1a4jA1 VAL 63 HG23 0.12 0.02 -0.02 -0.04 0.95 1.03 1a4jA1 PRO 64 HA 0.08 -0.00 0.41 -0.51 4.44 4.42 1a4jA1 PRO 64 HB2 0.11 -0.04 0.08 -0.04 2.28 2.39 1a4jA1 PRO 64 HB3 0.05 0.00 0.12 -0.04 2.02 2.15 1a4jA1 PRO 64 HG2 0.23 0.02 0.09 -0.04 2.03 2.33 1a4jA1 PRO 64 HG3 0.11 0.06 0.12 -0.04 2.03 2.28 1a4jA1 PRO 64 HD2 0.35 0.08 0.21 -0.04 3.68 4.27 1a4jA1 PRO 64 HD3 0.15 0.34 0.36 -0.04 3.65 4.46 1a4jA1 ASP 65 H 0.04 0.10 0.19 -0.55 8.40 8.18 1a4jA1 ASP 65 HA 0.06 0.25 0.45 -0.75 4.63 4.64 1a4jA1 ASP 65 HB2 0.01 0.03 0.18 -0.04 2.71 2.88 1a4jA1 ASP 65 HB3 0.02 0.01 0.16 -0.04 2.70 2.85 1a4jA1 ARG 66 H -0.06 0.01 -0.56 -0.55 8.46 7.30 1a4jA1 ARG 66 HA -0.10 0.05 0.51 -0.75 4.34 4.04 1a4jA1 ARG 66 HB2 -0.19 0.26 0.17 -0.04 1.90 2.10 1a4jA1 ARG 66 HB3 -0.15 -0.12 0.07 -0.04 1.80 1.56 1a4jA1 ARG 66 HG2 -0.62 -0.05 -0.08 -0.04 1.67 0.88 1a4jA1 ARG 66 HG3 -0.69 -0.04 -0.20 -0.04 1.67 0.69 1a4jA1 ARG 66 HD2 -0.39 -0.12 0.01 -0.04 3.22 2.68 1a4jA1 ARG 66 HD3 -0.21 0.29 0.10 -0.04 3.22 3.35 1a4jA1 PHE 67 H 0.08 0.37 -0.25 -0.55 8.34 7.98 1a4jA1 PHE 67 HA -0.07 0.18 0.80 -0.75 4.62 4.78 1a4jA1 PHE 67 HB2 0.01 0.18 0.09 -0.04 3.15 3.39 1a4jA1 PHE 67 HB3 -0.02 -0.05 -0.11 -0.04 3.06 2.84 1a4jA1 PHE 67 HD2 -0.01 0.09 -0.03 -0.04 7.28 7.29 1a4jA1 PHE 67 HE2 0.09 -0.01 -0.06 -0.04 7.38 7.36 1a4jA1 PHE 67 HZ 0.15 -0.00 -0.06 -0.04 7.32 7.36 1a4jA1 SER 68 H 0.02 0.64 0.40 -0.55 8.46 8.97 1a4jA1 SER 68 HA 0.02 0.16 0.76 -0.75 4.49 4.67 1a4jA1 SER 68 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 1a4jA1 SER 68 HB3 -0.00 0.12 -0.16 -0.04 3.93 3.84 1a4jA1 GLY 69 H 0.00 0.24 0.25 -0.55 8.43 8.38 1a4jA1 GLY 69 HA2 -0.06 0.26 1.22 -0.51 4.01 4.92 1a4jA1 GLY 69 HA3 0.05 0.14 0.45 -0.51 4.01 4.14 1a4jA1 SER 70 H 0.14 0.67 0.44 -0.55 8.46 9.17 1a4jA1 SER 70 HA 0.11 0.15 0.67 -0.75 4.49 4.66 1a4jA1 SER 70 HB2 0.04 -0.08 0.08 -0.04 3.95 3.96 1a4jA1 SER 70 HB3 0.04 0.08 -0.04 -0.04 3.93 3.97 1a4jA1 GLY 71 H 0.08 0.22 0.16 -0.55 8.43 8.34 1a4jA1 GLY 71 HA2 -0.10 -0.02 0.42 -0.51 4.01 3.80 1a4jA1 GLY 71 HA3 0.14 0.11 0.75 -0.51 4.01 4.51 1a4jA1 SER 72 H -0.46 0.23 0.24 -0.55 8.46 7.92 1a4jA1 SER 72 HA -0.05 0.27 0.97 -0.75 4.49 4.93 1a4jA1 SER 72 HB2 -0.17 -0.07 0.24 -0.04 3.95 3.91 1a4jA1 SER 72 HB3 -0.09 0.00 0.07 -0.04 3.93 3.87 1a4jA1 GLY 73 H -0.31 -0.15 0.24 -0.55 8.43 7.66 1a4jA1 GLY 73 HA2 0.18 0.20 0.73 -0.51 4.01 4.61 1a4jA1 GLY 73 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 1a4jA1 THR 74 H -0.15 -0.02 0.25 -0.55 8.28 7.81 1a4jA1 THR 74 HA 0.09 0.30 0.84 -0.75 4.39 4.86 1a4jA1 THR 74 HB 0.00 -0.01 -0.05 -0.04 4.32 4.22 1a4jA1 THR 74 HG23 -0.06 -0.01 0.05 -0.04 1.22 1.16 1a4jA1 ASP 75 H -0.36 -0.14 0.21 -0.55 8.40 7.56 1a4jA1 ASP 75 HA -0.02 0.35 1.17 -0.75 4.63 5.37 1a4jA1 ASP 75 HB2 -0.14 -0.12 0.13 -0.04 2.71 2.55 1a4jA1 ASP 75 HB3 -0.06 0.08 0.01 -0.04 2.70 2.69 1a4jA1 PHE 76 H 0.20 0.65 0.40 -0.55 8.34 9.04 1a4jA1 PHE 76 HA 0.14 0.08 0.93 -0.75 4.62 5.01 1a4jA1 PHE 76 HB2 0.13 -0.03 -0.04 -0.04 3.15 3.17 1a4jA1 PHE 76 HB3 0.29 0.14 0.05 -0.04 3.06 3.49 1a4jA1 PHE 76 HD2 0.04 0.11 -0.31 -0.04 7.28 7.08 1a4jA1 PHE 76 HE2 0.00 0.14 -0.45 -0.04 7.38 7.02 1a4jA1 PHE 76 HZ 0.00 0.00 -0.34 -0.04 7.32 6.95 1a4jA1 THR 77 H 0.36 0.93 0.41 -0.55 8.28 9.43 1a4jA1 THR 77 HA 0.29 0.26 1.15 -0.75 4.39 5.33 1a4jA1 THR 77 HB 0.08 -0.08 -0.01 -0.04 4.32 4.26 1a4jA1 THR 77 HG23 -0.04 0.01 -0.27 -0.04 1.22 0.88 1a4jA1 LEU 78 H -0.40 0.64 0.37 -0.55 8.37 8.43 1a4jA1 LEU 78 HA -0.54 0.29 1.09 -0.75 4.35 4.43 1a4jA1 LEU 78 HB2 -3.05 -0.04 -0.05 -0.04 1.64 -1.53 1a4jA1 LEU 78 HB3 -1.39 -0.08 0.09 -0.04 1.64 0.22 1a4jA1 LEU 78 HG -0.43 0.08 -0.23 -0.04 1.64 1.03 1a4jA1 LEU 78 HD13 -0.50 0.02 -0.13 -0.04 0.93 0.27 1a4jA1 LEU 78 HD23 -0.48 -0.02 -0.16 -0.04 0.89 0.18 1a4jA1 LYS 79 H -0.20 0.84 0.42 -0.55 8.42 8.93 1a4jA1 LYS 79 HA -0.16 0.28 1.13 -0.75 4.32 4.82 1a4jA1 LYS 79 HB2 -0.08 -0.02 0.02 -0.04 1.87 1.75 1a4jA1 LYS 79 HB3 -0.08 0.01 0.02 -0.04 1.79 1.70 1a4jA1 LYS 79 HG2 -0.09 0.02 -0.38 -0.04 1.46 0.97 1a4jA1 LYS 79 HG3 -0.07 0.03 -0.28 -0.04 1.46 1.10 1a4jA1 LYS 79 HD2 -0.04 0.00 -0.11 -0.04 1.69 1.49 1a4jA1 LYS 79 HD3 -0.05 0.00 -0.11 -0.04 1.68 1.48 1a4jA1 LYS 79 HE2 -0.02 -0.02 -0.15 -0.04 2.99 2.75 1a4jA1 LYS 79 HE3 -0.02 -0.00 -0.14 -0.04 2.99 2.78 1a4jA1 ILE 80 H -0.13 0.75 0.29 -0.55 8.25 8.61 1a4jA1 ILE 80 HA -0.20 0.37 1.00 -0.75 4.18 4.59 1a4jA1 ILE 80 HB -0.15 -0.15 0.07 -0.04 1.89 1.62 1a4jA1 ILE 80 HG12 0.15 0.06 -0.24 -0.04 1.49 1.41 1a4jA1 ILE 80 HG13 -0.17 -0.07 -0.34 -0.04 1.21 0.59 1a4jA1 ILE 80 HG23 -0.52 0.05 -0.21 -0.04 0.93 0.21 1a4jA1 ILE 80 HD13 -0.16 -0.01 -0.13 -0.04 0.88 0.54 1a4jA1 SER 81 H -0.15 0.62 0.19 -0.55 8.46 8.58 1a4jA1 SER 81 HA -0.08 -0.05 0.59 -0.75 4.49 4.19 1a4jA1 SER 81 HB2 -0.08 0.08 0.13 -0.04 3.95 4.04 1a4jA1 SER 81 HB3 -0.09 -0.00 0.03 -0.04 3.93 3.83 1a4jA1 ARG 82 H -0.07 0.03 -0.14 -0.55 8.46 7.73 1a4jA1 ARG 82 HA -0.06 0.17 0.00 -0.75 4.34 3.70 1a4jA1 ARG 82 HB2 -0.08 0.07 -0.12 -0.04 1.90 1.73 1a4jA1 ARG 82 HB3 -0.06 -0.06 0.02 -0.04 1.80 1.65 1a4jA1 ARG 82 HG2 -0.04 0.04 0.06 -0.04 1.67 1.69 1a4jA1 ARG 82 HG3 -0.05 -0.04 -0.01 -0.04 1.67 1.53 1a4jA1 ARG 82 HD2 -0.06 0.01 -0.12 -0.04 3.22 3.01 1a4jA1 ARG 82 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1a4jA1 VAL 83 H -0.06 0.45 0.01 -0.55 8.24 8.09 1a4jA1 VAL 83 HA -0.10 0.11 0.42 -0.75 4.13 3.81 1a4jA1 VAL 83 HB -0.03 -0.06 -0.01 -0.04 2.12 1.98 1a4jA1 VAL 83 HG13 0.01 -0.02 -0.33 -0.04 0.97 0.59 1a4jA1 VAL 83 HG23 -0.06 0.06 -0.17 -0.04 0.95 0.74 1a4jA1 GLU 84 H -0.04 0.19 0.14 -0.55 8.60 8.34 1a4jA1 GLU 84 HA -0.01 0.20 0.91 -0.75 4.29 4.63 1a4jA1 GLU 84 HB2 0.01 -0.11 -0.04 -0.04 2.09 1.92 1a4jA1 GLU 84 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 1a4jA1 GLU 84 HG2 -0.08 0.09 -0.15 -0.04 2.34 2.16 1a4jA1 GLU 84 HG3 -0.06 0.02 -0.01 -0.04 2.34 2.26 1a4jA1 ALA 85 H 0.01 0.19 0.14 -0.55 8.40 8.19 1a4jA1 ALA 85 HA 0.02 0.11 0.35 -0.75 4.34 4.07 1a4jA1 ALA 85 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 1a4jA1 GLU 86 H 0.04 0.04 -0.22 -0.55 8.60 7.90 1a4jA1 GLU 86 HA 0.05 0.16 0.41 -0.75 4.29 4.15 1a4jA1 GLU 86 HB2 0.07 0.07 0.09 -0.04 2.09 2.27 1a4jA1 GLU 86 HB3 0.04 -0.03 0.06 -0.04 1.99 2.03 1a4jA1 GLU 86 HG2 0.05 -0.16 -0.08 -0.04 2.34 2.11 1a4jA1 GLU 86 HG3 0.10 0.08 -0.22 -0.04 2.34 2.26 1a4jA1 ASP 87 H 0.09 0.41 -0.59 -0.55 8.40 7.76 1a4jA1 ASP 87 HA 0.27 0.14 0.56 -0.75 4.63 4.85 1a4jA1 ASP 87 HB2 0.11 0.12 0.00 -0.04 2.71 2.90 1a4jA1 ASP 87 HB3 0.31 -0.01 0.04 -0.04 2.70 3.00 1a4jA1 LEU 88 H 0.09 0.31 -0.28 -0.55 8.37 7.94 1a4jA1 LEU 88 HA 0.16 0.04 0.56 -0.75 4.35 4.35 1a4jA1 LEU 88 HB2 0.06 0.12 0.18 -0.04 1.64 1.96 1a4jA1 LEU 88 HB3 0.07 0.01 0.01 -0.04 1.64 1.68 1a4jA1 LEU 88 HG 0.06 -0.01 -0.06 -0.04 1.64 1.58 1a4jA1 LEU 88 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 1a4jA1 LEU 88 HD23 0.08 0.06 -0.36 -0.04 0.89 0.64 1a4jA1 GLY 89 H 0.15 0.28 0.34 -0.55 8.43 8.65 1a4jA1 GLY 89 HA2 0.03 -0.01 0.40 -0.51 4.01 3.92 1a4jA1 GLY 89 HA3 -0.03 0.11 0.46 -0.51 4.01 4.04 1a4jA1 VAL 90 H -0.06 0.72 0.33 -0.55 8.24 8.68 1a4jA1 VAL 90 HA -0.01 0.37 1.19 -0.75 4.13 4.93 1a4jA1 VAL 90 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 1a4jA1 VAL 90 HG13 -0.58 0.00 -0.24 -0.04 0.97 0.11 1a4jA1 VAL 90 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.80 1a4jA1 TYR 91 H 0.13 0.70 0.41 -0.55 8.29 8.98 1a4jA1 TYR 91 HA 0.12 0.31 1.08 -0.75 4.56 5.31 1a4jA1 TYR 91 HB2 0.08 -0.03 0.16 -0.04 3.06 3.23 1a4jA1 TYR 91 HB3 0.26 -0.02 -0.04 -0.04 2.98 3.14 1a4jA1 TYR 91 HD2 0.05 0.05 -0.09 -0.04 7.15 7.12 1a4jA1 TYR 91 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 1a4jA1 PHE 92 H 0.45 0.71 0.33 -0.55 8.34 9.28 1a4jA1 PHE 92 HA 0.22 0.06 0.95 -0.75 4.62 5.09 1a4jA1 PHE 92 HB2 0.18 -0.06 0.02 -0.04 3.15 3.24 1a4jA1 PHE 92 HB3 0.19 0.10 -0.02 -0.04 3.06 3.29 1a4jA1 PHE 92 HD2 0.04 0.08 -0.19 -0.04 7.28 7.17 1a4jA1 PHE 92 HE2 -0.02 0.08 -0.20 -0.04 7.38 7.20 1a4jA1 PHE 92 HZ -0.03 0.00 -0.10 -0.04 7.32 7.16 1a4jA1 CYS 93 H 0.15 0.05 0.18 -0.55 8.50 8.33 1a4jA1 CYS 93 HA -0.43 0.28 0.95 -0.75 4.58 4.63 1a4jA1 CYS 93 HB2 -1.02 0.06 0.01 -0.04 2.97 1.98 1a4jA1 CYS 93 HB3 -1.50 0.01 -0.05 -0.04 2.97 1.39 1a4jA1 SER 94 H -0.24 0.64 0.34 -0.55 8.46 8.65 1a4jA1 SER 94 HA -0.18 0.22 0.86 -0.75 4.49 4.64 1a4jA1 SER 94 HB2 -0.21 0.05 -0.17 -0.04 3.95 3.57 1a4jA1 SER 94 HB3 0.33 -0.07 -0.16 -0.04 3.93 3.98 1a4jA1 GLN 95 H -0.20 0.72 0.36 -0.55 8.47 8.81 1a4jA1 GLN 95 HA -0.13 0.33 1.13 -0.75 4.36 4.94 1a4jA1 GLN 95 HB2 -0.10 0.02 0.05 -0.04 2.15 2.07 1a4jA1 GLN 95 HB3 -0.08 0.06 0.12 -0.04 2.02 2.07 1a4jA1 GLN 95 HG2 0.02 -0.42 0.03 -0.04 2.40 1.99 1a4jA1 GLN 95 HG3 0.06 0.04 -0.00 -0.04 2.39 2.45 1a4jA1 GLN 95 HE21 0.02 0.47 -0.17 -0.04 6.97 7.25 1a4jA1 GLN 95 HE22 0.04 -0.42 -0.19 -0.04 7.69 7.08 1a4jA1 SER 96 H 0.05 0.50 0.30 -0.55 8.46 8.77 1a4jA1 SER 96 HA -0.05 0.23 0.79 -0.75 4.49 4.71 1a4jA1 SER 96 HB2 0.05 0.02 -0.11 -0.04 3.95 3.88 1a4jA1 SER 96 HB3 0.23 -0.07 0.02 -0.04 3.93 4.07 1a4jA1 THR 97 H 0.05 0.03 0.08 -0.55 8.28 7.89 1a4jA1 THR 97 HA 0.07 0.12 0.68 -0.75 4.39 4.52 1a4jA1 THR 97 HB 0.07 -0.03 0.10 -0.04 4.32 4.42 1a4jA1 THR 97 HG23 -0.12 -0.02 -0.32 -0.04 1.22 0.72 1a4jA1 HIS 98 H 0.10 0.00 -0.09 -0.55 8.41 7.88 1a4jA1 HIS 98 HA -0.02 0.18 0.77 -0.75 4.63 4.80 1a4jA1 HIS 98 HB2 -0.02 -0.03 0.01 -0.04 3.26 3.18 1a4jA1 HIS 98 HB3 -0.02 0.04 -0.06 -0.04 3.20 3.12 1a4jA1 HIS 98 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.87 1a4jA1 HIS 98 HE1 0.00 0.25 -0.07 -0.04 7.75 7.89 1a4jA1 VAL 99 H 0.09 0.06 0.08 -0.55 8.24 7.92 1a4jA1 VAL 99 HA 0.01 -0.00 0.31 -0.75 4.13 3.69 1a4jA1 VAL 99 HB 0.03 0.07 0.09 -0.04 2.12 2.27 1a4jA1 VAL 99 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1a4jA1 VAL 99 HG23 0.06 -0.02 0.08 -0.04 0.95 1.02 1a4jA1 PRO 100 HA -0.02 0.19 0.91 -0.51 4.44 5.01 1a4jA1 PRO 100 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.28 1a4jA1 PRO 100 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.01 1a4jA1 PRO 100 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.04 1a4jA1 PRO 100 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1a4jA1 PRO 100 HD2 0.02 -0.01 -0.05 -0.04 3.68 3.60 1a4jA1 PRO 100 HD3 0.02 0.01 0.07 -0.04 3.65 3.71 1a4jA1 PRO 101 HA -0.10 0.10 0.57 -0.51 4.44 4.50 1a4jA1 PRO 101 HB2 -0.22 -0.02 0.02 -0.04 2.28 2.01 1a4jA1 PRO 101 HB3 -0.12 -0.02 0.16 -0.04 2.02 2.00 1a4jA1 PRO 101 HG2 -0.07 -0.02 0.14 -0.04 2.03 2.04 1a4jA1 PRO 101 HG3 -0.07 -0.00 0.10 -0.04 2.03 2.01 1a4jA1 PRO 101 HD2 -0.04 0.02 0.29 -0.04 3.68 3.91 1a4jA1 PRO 101 HD3 -0.05 0.23 0.18 -0.04 3.65 3.97 1a4jA1 THR 102 H -0.15 0.17 0.37 -0.55 8.28 8.12 1a4jA1 THR 102 HA -0.10 0.23 1.12 -0.75 4.39 4.88 1a4jA1 THR 102 HB -0.00 0.00 0.15 -0.04 4.32 4.43 1a4jA1 THR 102 HG23 -0.02 0.11 -0.13 -0.04 1.22 1.14 1a4jA1 PHE 103 H 0.16 0.21 0.24 -0.55 8.34 8.39 1a4jA1 PHE 103 HA -0.04 0.17 1.11 -0.75 4.62 5.11 1a4jA1 PHE 103 HB2 -0.09 -0.01 0.10 -0.04 3.15 3.11 1a4jA1 PHE 103 HB3 -0.05 0.10 0.09 -0.04 3.06 3.15 1a4jA1 PHE 103 HD2 -0.17 0.02 -0.06 -0.04 7.28 7.02 1a4jA1 PHE 103 HE2 -0.47 -0.01 -0.12 -0.04 7.38 6.74 1a4jA1 PHE 103 HZ -0.29 -0.02 -0.11 -0.04 7.32 6.87 1a4jA1 GLY 104 H 0.20 0.57 0.30 -0.55 8.43 8.95 1a4jA1 GLY 104 HA2 0.10 0.32 0.65 -0.51 4.01 4.56 1a4jA1 GLY 104 HA3 0.12 -0.14 0.36 -0.51 4.01 3.84 1a4jA1 GLY 105 H 0.12 0.08 0.27 -0.55 8.43 8.35 1a4jA1 GLY 105 HA2 0.19 0.11 0.46 -0.51 4.01 4.26 1a4jA1 GLY 105 HA3 0.11 0.02 0.44 -0.51 4.01 4.07 1a4jA1 GLY 106 H 0.11 -0.14 -0.26 -0.55 8.43 7.59 1a4jA1 GLY 106 HA2 -0.57 0.28 0.40 -0.51 4.01 3.61 1a4jA1 GLY 106 HA3 -0.60 0.12 0.60 -0.51 4.01 3.63 1a4jA1 THR 107 H -0.12 0.40 0.32 -0.55 8.28 8.33 1a4jA1 THR 107 HA 0.02 0.39 0.89 -0.75 4.39 4.94 1a4jA1 THR 107 HB 0.14 -0.15 0.13 -0.04 4.32 4.41 1a4jA1 THR 107 HG23 0.05 0.01 -0.24 -0.04 1.22 1.00 1a4jA1 LYS 108 H 0.03 0.66 0.29 -0.55 8.42 8.85 1a4jA1 LYS 108 HA 0.06 0.23 0.97 -0.75 4.32 4.83 1a4jA1 LYS 108 HB2 0.03 0.08 0.16 -0.04 1.87 2.10 1a4jA1 LYS 108 HB3 0.06 -0.13 0.14 -0.04 1.79 1.82 1a4jA1 LYS 108 HG2 0.05 0.08 -0.06 -0.04 1.46 1.50 1a4jA1 LYS 108 HG3 0.05 -0.03 -0.03 -0.04 1.46 1.41 1a4jA1 LYS 108 HD2 0.10 -0.08 -0.26 -0.04 1.69 1.42 1a4jA1 LYS 108 HD3 0.09 0.08 -0.12 -0.04 1.68 1.69 1a4jA1 LYS 108 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.97 1a4jA1 LYS 108 HE3 0.17 -0.06 -0.04 -0.04 2.99 3.02 1a4jA1 LEU 109 H 0.17 0.71 0.41 -0.55 8.37 9.12 1a4jA1 LEU 109 HA 0.08 0.14 0.78 -0.75 4.35 4.60 1a4jA1 LEU 109 HB2 0.17 -0.02 0.06 -0.04 1.64 1.81 1a4jA1 LEU 109 HB3 0.26 -0.10 0.27 -0.04 1.64 2.03 1a4jA1 LEU 109 HG 0.08 0.04 -0.18 -0.04 1.64 1.55 1a4jA1 LEU 109 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.82 1a4jA1 LEU 109 HD23 0.14 -0.01 -0.21 -0.04 0.89 0.77 1a4jA1 GLU 110 H 0.09 0.62 0.25 -0.55 8.60 9.02 1a4jA1 GLU 110 HA 0.09 0.18 0.84 -0.75 4.29 4.65 1a4jA1 GLU 110 HB2 0.17 -0.03 0.10 -0.04 2.09 2.29 1a4jA1 GLU 110 HB3 0.15 0.01 -0.23 -0.04 1.99 1.88 1a4jA1 GLU 110 HG2 0.14 0.00 -0.31 -0.04 2.34 2.13 1a4jA1 GLU 110 HG3 0.20 -0.00 -0.42 -0.04 2.34 2.08 1a4jA1 ILE 111 H 0.06 0.15 0.14 -0.55 8.25 8.04 1a4jA1 ILE 111 HA 0.02 0.29 0.83 -0.75 4.18 4.56 1a4jA1 ILE 111 HB -0.05 -0.01 0.14 -0.04 1.89 1.93 1a4jA1 ILE 111 HG12 0.01 -0.07 -0.07 -0.04 1.49 1.32 1a4jA1 ILE 111 HG13 -0.02 0.03 0.01 -0.04 1.21 1.18 1a4jA1 ILE 111 HG23 -0.08 -0.00 -0.22 -0.04 0.93 0.58 1a4jA1 ILE 111 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 1a4jA1 LYS 112 H 0.00 0.73 0.24 -0.55 8.42 8.84 1a4jA1 LYS 112 HA 0.06 0.06 0.58 -0.75 4.32 4.26 1a4jA1 LYS 112 HB2 0.08 -0.08 -0.28 -0.04 1.87 1.55 1a4jA1 LYS 112 HB3 0.01 -0.06 -0.27 -0.04 1.79 1.43 1a4jA1 LYS 112 HG2 0.02 -0.06 -0.20 -0.04 1.46 1.17 1a4jA1 LYS 112 HG3 0.02 0.19 -0.18 -0.04 1.46 1.45 1a4jA1 LYS 112 HD2 0.16 -0.04 -0.05 -0.04 1.69 1.73 1a4jA1 LYS 112 HD3 0.07 0.03 -0.12 -0.04 1.68 1.62 1a4jA1 LYS 112 HE2 0.08 0.08 -0.05 -0.04 2.99 3.06 1a4jA1 LYS 112 HE3 0.12 -0.03 -0.01 -0.04 2.99 3.03 1a4jA1 ARG 113 H -0.60 0.15 0.10 -0.55 8.46 7.57 1a4jA1 ARG 113 HA -0.16 0.13 0.66 -0.75 4.34 4.21 1a4jA1 ARG 113 HB2 -0.23 -0.12 0.13 -0.04 1.90 1.63 1a4jA1 ARG 113 HB3 -0.29 0.05 -0.19 -0.04 1.80 1.32 1a4jA1 ARG 113 HG2 -0.68 0.15 -0.13 -0.04 1.67 0.97 1a4jA1 ARG 113 HG3 -1.79 -0.13 -0.13 -0.04 1.67 -0.42 1a4jA1 ARG 113 HD2 -0.19 -0.10 -0.19 -0.04 3.22 2.70 1a4jA1 ARG 113 HD3 -0.20 0.33 -0.06 -0.04 3.22 3.25 1a4jA1 THR 114 H -0.11 0.15 0.08 -0.55 8.28 7.86 1a4jA1 THR 114 HA 0.03 0.12 0.75 -0.75 4.39 4.54 1a4jA1 THR 114 HB 0.04 0.15 -0.05 -0.04 4.32 4.42 1a4jA1 THR 114 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.17 1a4jA1 VAL 115 H 0.12 0.06 0.12 -0.55 8.24 8.00 1a4jA1 VAL 115 HA 0.34 0.14 0.26 -0.75 4.13 4.12 1a4jA1 VAL 115 HB 0.10 -0.05 0.11 -0.04 2.12 2.24 1a4jA1 VAL 115 HG13 0.14 0.04 -0.16 -0.04 0.97 0.96 1a4jA1 VAL 115 HG23 0.11 -0.01 0.06 -0.04 0.95 1.07 1a4jA1 ALA 116 H 0.34 0.54 0.35 -0.55 8.40 9.09 1a4jA1 ALA 116 HA 0.13 0.10 0.85 -0.75 4.34 4.66 1a4jA1 ALA 116 HB3 0.13 0.01 0.04 -0.04 1.41 1.55 1a4jA1 ALA 117 H 0.12 0.15 0.11 -0.55 8.40 8.23 1a4jA1 ALA 117 HA 0.20 -0.04 0.50 -0.75 4.34 4.24 1a4jA1 ALA 117 HB3 0.08 0.05 -0.08 -0.04 1.41 1.43 1a4jA1 PRO 118 HA 0.10 0.41 0.36 -0.51 4.44 4.80 1a4jA1 PRO 118 HB2 -0.09 -0.04 -0.15 -0.04 2.28 1.96 1a4jA1 PRO 118 HB3 -0.19 0.04 -0.14 -0.04 2.02 1.69 1a4jA1 PRO 118 HG2 -0.16 -0.00 -0.08 -0.04 2.03 1.75 1a4jA1 PRO 118 HG3 -0.43 -0.01 -0.06 -0.04 2.03 1.49 1a4jA1 PRO 118 HD2 -0.03 0.02 0.11 -0.04 3.68 3.74 1a4jA1 PRO 118 HD3 -0.60 0.13 0.14 -0.04 3.65 3.27 1a4jA1 SER 119 H 0.09 0.38 0.26 -0.55 8.46 8.64 1a4jA1 SER 119 HA -0.10 0.12 0.75 -0.75 4.49 4.50 1a4jA1 SER 119 HB2 0.26 -0.11 0.13 -0.04 3.95 4.19 1a4jA1 SER 119 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1a4jA1 VAL 120 H -0.28 0.18 0.09 -0.55 8.24 7.68 1a4jA1 VAL 120 HA -0.11 0.44 1.14 -0.75 4.13 4.85 1a4jA1 VAL 120 HB -0.20 -0.02 0.03 -0.04 2.12 1.89 1a4jA1 VAL 120 HG13 -0.13 -0.00 -0.19 -0.04 0.97 0.60 1a4jA1 VAL 120 HG23 -0.14 0.01 -0.14 -0.04 0.95 0.64 1a4jA1 PHE 121 H 0.10 0.59 0.39 -0.55 8.34 8.87 1a4jA1 PHE 121 HA -0.14 0.18 0.97 -0.75 4.62 4.87 1a4jA1 PHE 121 HB2 0.06 -0.06 0.09 -0.04 3.15 3.20 1a4jA1 PHE 121 HB3 -0.41 0.04 -0.01 -0.04 3.06 2.65 1a4jA1 PHE 121 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.22 1a4jA1 PHE 121 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 1a4jA1 PHE 121 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.24 1a4jA1 ILE 122 H -0.16 0.23 0.19 -0.55 8.25 7.96 1a4jA1 ILE 122 HA 0.08 0.34 1.19 -0.75 4.18 5.04 1a4jA1 ILE 122 HB 0.04 -0.04 -0.12 -0.04 1.89 1.73 1a4jA1 ILE 122 HG12 0.48 -0.03 -0.38 -0.04 1.49 1.53 1a4jA1 ILE 122 HG13 0.40 0.09 -0.07 -0.04 1.21 1.59 1a4jA1 ILE 122 HG23 0.08 -0.02 -0.09 -0.04 0.93 0.86 1a4jA1 ILE 122 HD13 0.36 -0.01 -0.22 -0.04 0.88 0.96 1a4jA1 PHE 123 H 0.33 0.70 0.33 -0.55 8.34 9.15 1a4jA1 PHE 123 HA -0.01 0.21 0.99 -0.75 4.62 5.05 1a4jA1 PHE 123 HB2 0.05 -0.12 0.13 -0.04 3.15 3.17 1a4jA1 PHE 123 HB3 -0.02 0.09 0.04 -0.04 3.06 3.13 1a4jA1 PHE 123 HD2 0.06 0.07 -0.10 -0.04 7.28 7.26 1a4jA1 PHE 123 HE2 0.04 -0.02 -0.12 -0.04 7.38 7.24 1a4jA1 PHE 123 HZ -0.11 -0.02 -0.10 -0.04 7.32 7.06 1a4jA1 PRO 124 HA -0.19 0.10 0.60 -0.51 4.44 4.44 1a4jA1 PRO 124 HB2 -0.39 0.14 -0.01 -0.04 2.28 1.98 1a4jA1 PRO 124 HB3 -1.59 0.05 0.04 -0.04 2.02 0.48 1a4jA1 PRO 124 HG2 -0.49 0.01 0.03 -0.04 2.03 1.54 1a4jA1 PRO 124 HG3 -1.40 0.00 -0.04 -0.04 2.03 0.55 1a4jA1 PRO 124 HD2 -0.11 0.07 0.17 -0.04 3.68 3.77 1a4jA1 PRO 124 HD3 -0.18 0.18 0.22 -0.04 3.65 3.84 1a4jA1 PRO 125 HA -0.13 0.09 0.58 -0.51 4.44 4.47 1a4jA1 PRO 125 HB2 -0.25 0.01 0.09 -0.04 2.28 2.09 1a4jA1 PRO 125 HB3 -0.32 -0.09 0.12 -0.04 2.02 1.69 1a4jA1 PRO 125 HG2 -0.40 0.04 0.01 -0.04 2.03 1.64 1a4jA1 PRO 125 HG3 -1.31 0.03 -0.02 -0.04 2.03 0.70 1a4jA1 PRO 125 HD2 -0.07 0.11 0.15 -0.04 3.68 3.82 1a4jA1 PRO 125 HD3 -0.26 0.12 0.05 -0.04 3.65 3.51 1a4jA1 SER 126 H -0.08 0.04 0.21 -0.55 8.46 8.08 1a4jA1 SER 126 HA -0.04 0.23 0.68 -0.75 4.49 4.60 1a4jA1 SER 126 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.95 1a4jA1 SER 126 HB3 -0.04 0.14 0.11 -0.04 3.93 4.10 1a4jA1 ASP 127 H -0.02 0.20 0.18 -0.55 8.40 8.21 1a4jA1 ASP 127 HA -0.00 0.15 0.38 -0.75 4.63 4.40 1a4jA1 ASP 127 HB2 -0.00 -0.05 0.16 -0.04 2.71 2.77 1a4jA1 ASP 127 HB3 0.00 0.05 -0.01 -0.04 2.70 2.70 1a4jA1 GLU 128 H -0.02 0.06 -0.12 -0.55 8.60 7.97 1a4jA1 GLU 128 HA -0.01 0.11 0.36 -0.75 4.29 3.99 1a4jA1 GLU 128 HB2 -0.02 0.07 -0.06 -0.04 2.09 2.04 1a4jA1 GLU 128 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 1a4jA1 GLU 128 HG2 -0.03 -0.25 -0.01 -0.04 2.34 2.01 1a4jA1 GLU 128 HG3 -0.03 0.08 -0.02 -0.04 2.34 2.33 1a4jA1 GLN 129 H -0.04 0.03 -0.32 -0.55 8.47 7.59 1a4jA1 GLN 129 HA -0.04 0.08 0.41 -0.75 4.36 4.07 1a4jA1 GLN 129 HB2 -0.06 -0.07 0.09 -0.04 2.15 2.07 1a4jA1 GLN 129 HB3 -0.08 0.07 0.13 -0.04 2.02 2.10 1a4jA1 GLN 129 HG2 -0.07 0.07 -0.24 -0.04 2.40 2.12 1a4jA1 GLN 129 HG3 -0.05 0.01 -0.03 -0.04 2.39 2.27 1a4jA1 GLN 129 HE21 -0.08 0.00 -0.10 -0.04 6.97 6.76 1a4jA1 GLN 129 HE22 -0.06 0.04 -0.12 -0.04 7.69 7.50 1a4jA1 LEU 130 H -0.06 0.54 0.02 -0.55 8.37 8.33 1a4jA1 LEU 130 HA -0.05 0.23 0.43 -0.75 4.35 4.20 1a4jA1 LEU 130 HB2 -0.01 0.03 0.16 -0.04 1.64 1.78 1a4jA1 LEU 130 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 1a4jA1 LEU 130 HG -0.13 -0.05 0.02 -0.04 1.64 1.43 1a4jA1 LEU 130 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.79 1a4jA1 LEU 130 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1a4jA1 LYS 131 H -0.01 0.59 -0.34 -0.55 8.42 8.10 1a4jA1 LYS 131 HA 0.01 -0.04 0.31 -0.75 4.32 3.84 1a4jA1 LYS 131 HB2 -0.00 0.07 0.12 -0.04 1.87 2.02 1a4jA1 LYS 131 HB3 -0.01 0.22 0.07 -0.04 1.79 2.03 1a4jA1 LYS 131 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.43 1a4jA1 LYS 131 HG3 0.00 -0.03 0.15 -0.04 1.46 1.54 1a4jA1 LYS 131 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1a4jA1 LYS 131 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1a4jA1 LYS 131 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.83 1a4jA1 LYS 131 HE3 -0.00 0.14 -0.06 -0.04 2.99 3.03 1a4jA1 SER 132 H -0.02 0.82 -0.66 -0.55 8.46 8.06 1a4jA1 SER 132 HA -0.01 0.16 0.97 -0.75 4.49 4.85 1a4jA1 SER 132 HB2 -0.01 -0.08 0.21 -0.04 3.95 4.03 1a4jA1 SER 132 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1a4jA1 GLY 133 H -0.00 0.73 0.04 -0.55 8.43 8.65 1a4jA1 GLY 133 HA2 0.01 -0.06 0.41 -0.51 4.01 3.86 1a4jA1 GLY 133 HA3 -0.00 0.11 0.62 -0.51 4.01 4.23 1a4jA1 THR 134 H -0.03 0.25 -0.30 -0.55 8.28 7.65 1a4jA1 THR 134 HA -0.03 0.17 1.06 -0.75 4.39 4.82 1a4jA1 THR 134 HB -0.07 -0.06 -0.17 -0.04 4.32 3.99 1a4jA1 THR 134 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 1a4jA1 ALA 135 H -0.10 0.47 0.12 -0.55 8.40 8.33 1a4jA1 ALA 135 HA -0.28 0.06 0.73 -0.75 4.34 4.10 1a4jA1 ALA 135 HB3 -0.51 0.03 -0.12 -0.04 1.41 0.77 1a4jA1 SER 136 H -0.17 0.09 0.07 -0.55 8.46 7.91 1a4jA1 SER 136 HA -0.15 0.28 0.97 -0.75 4.49 4.83 1a4jA1 SER 136 HB2 -0.09 -0.07 0.06 -0.04 3.95 3.81 1a4jA1 SER 136 HB3 -0.07 0.05 -0.09 -0.04 3.93 3.78 1a4jA1 VAL 137 H -0.20 0.70 0.35 -0.55 8.24 8.54 1a4jA1 VAL 137 HA 0.04 0.28 0.87 -0.75 4.13 4.57 1a4jA1 VAL 137 HB -0.43 -0.09 0.09 -0.04 2.12 1.65 1a4jA1 VAL 137 HG13 0.47 -0.01 -0.09 -0.04 0.97 1.30 1a4jA1 VAL 137 HG23 -0.22 0.03 -0.17 -0.04 0.95 0.54 1a4jA1 VAL 138 H 0.31 0.64 0.27 -0.55 8.24 8.91 1a4jA1 VAL 138 HA 0.37 0.27 1.16 -0.75 4.13 5.17 1a4jA1 VAL 138 HB 0.32 -0.02 0.06 -0.04 2.12 2.44 1a4jA1 VAL 138 HG13 0.21 -0.02 -0.27 -0.04 0.97 0.85 1a4jA1 VAL 138 HG23 0.05 0.00 -0.25 -0.04 0.95 0.71 1a4jA1 CYS 139 H 0.49 0.63 0.34 -0.55 8.50 9.42 1a4jA1 CYS 139 HA 0.17 0.27 1.06 -0.75 4.58 5.33 1a4jA1 CYS 139 HB2 -0.46 -0.01 -0.03 -0.04 2.97 2.43 1a4jA1 CYS 139 HB3 -0.04 -0.07 0.13 -0.04 2.97 2.95 1a4jA1 LEU 140 H 0.21 0.88 0.37 -0.55 8.37 9.29 1a4jA1 LEU 140 HA 0.20 0.27 1.20 -0.75 4.35 5.26 1a4jA1 LEU 140 HB2 0.33 -0.02 -0.05 -0.04 1.64 1.87 1a4jA1 LEU 140 HB3 0.49 -0.00 0.15 -0.04 1.64 2.24 1a4jA1 LEU 140 HG 0.34 -0.00 -0.40 -0.04 1.64 1.54 1a4jA1 LEU 140 HD13 0.16 0.03 -0.11 -0.04 0.93 0.96 1a4jA1 LEU 140 HD23 0.20 -0.01 -0.07 -0.04 0.89 0.96 1a4jA1 LEU 141 H 0.15 0.78 0.32 -0.55 8.37 9.07 1a4jA1 LEU 141 HA 0.05 0.22 0.83 -0.75 4.35 4.70 1a4jA1 LEU 141 HB2 0.05 -0.02 0.17 -0.04 1.64 1.79 1a4jA1 LEU 141 HB3 -0.19 0.02 -0.04 -0.04 1.64 1.39 1a4jA1 LEU 141 HG -0.17 0.02 -0.15 -0.04 1.64 1.31 1a4jA1 LEU 141 HD13 -0.07 -0.02 -0.39 -0.04 0.93 0.41 1a4jA1 LEU 141 HD23 -0.38 -0.00 -0.17 -0.04 0.89 0.30 1a4jA1 ASN 142 H 0.20 0.72 0.24 -0.55 8.53 9.15 1a4jA1 ASN 142 HA 0.20 0.04 0.91 -0.75 4.76 5.15 1a4jA1 ASN 142 HB2 0.34 0.08 0.07 -0.04 2.88 3.33 1a4jA1 ASN 142 HB3 0.23 0.01 0.06 -0.04 2.79 3.05 1a4jA1 ASN 142 HD21 0.07 -0.03 -0.04 -0.04 7.03 6.99 1a4jA1 ASN 142 HD22 0.13 0.04 -0.09 -0.04 7.74 7.78 1a4jA1 ASN 143 H 0.09 0.04 0.15 -0.55 8.53 8.26 1a4jA1 ASN 143 HA -0.03 0.04 0.33 -0.75 4.76 4.35 1a4jA1 ASN 143 HB2 0.07 0.10 0.02 -0.04 2.88 3.03 1a4jA1 ASN 143 HB3 0.02 -0.01 0.05 -0.04 2.79 2.81 1a4jA1 ASN 143 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1a4jA1 ASN 143 HD22 0.00 0.06 -0.03 -0.04 7.74 7.73 1a4jA1 PHE 144 H -0.34 0.62 0.19 -0.55 8.34 8.25 1a4jA1 PHE 144 HA 0.00 0.31 0.83 -0.75 4.62 5.01 1a4jA1 PHE 144 HB2 -0.58 0.09 0.02 -0.04 3.15 2.64 1a4jA1 PHE 144 HB3 -0.18 -0.09 -0.35 -0.04 3.06 2.39 1a4jA1 PHE 144 HD2 -0.09 0.11 -0.38 -0.04 7.28 6.88 1a4jA1 PHE 144 HE2 -0.01 0.11 -0.14 -0.04 7.38 7.30 1a4jA1 PHE 144 HZ -0.01 -0.02 -0.20 -0.04 7.32 7.05 1a4jA1 TYR 145 H 0.31 0.69 0.32 -0.55 8.29 9.06 1a4jA1 TYR 145 HA 0.27 0.02 0.45 -0.75 4.56 4.54 1a4jA1 TYR 145 HB2 0.06 0.07 -0.27 -0.04 3.06 2.87 1a4jA1 TYR 145 HB3 0.11 0.06 -0.05 -0.04 2.98 3.07 1a4jA1 TYR 145 HD2 0.10 0.04 -0.26 -0.04 7.15 6.99 1a4jA1 TYR 145 HE2 0.12 0.04 -0.02 -0.04 6.85 6.95 1a4jA1 PRO 146 HA -1.32 0.13 0.29 -0.51 4.44 3.03 1a4jA1 PRO 146 HB2 -0.20 -0.12 0.10 -0.04 2.28 2.02 1a4jA1 PRO 146 HB3 -0.48 0.08 0.11 -0.04 2.02 1.69 1a4jA1 PRO 146 HG2 -0.09 0.02 0.05 -0.04 2.03 1.97 1a4jA1 PRO 146 HG3 -0.09 0.06 0.08 -0.04 2.03 2.04 1a4jA1 PRO 146 HD2 -0.00 0.07 0.37 -0.04 3.68 4.08 1a4jA1 PRO 146 HD3 0.06 0.10 0.11 -0.04 3.65 3.87 1a4jA1 ARG 147 H -0.26 0.13 0.08 -0.55 8.46 7.86 1a4jA1 ARG 147 HA -0.16 0.12 0.29 -0.75 4.34 3.84 1a4jA1 ARG 147 HB2 -1.03 0.03 0.06 -0.04 1.90 0.91 1a4jA1 ARG 147 HB3 -0.27 -0.04 0.05 -0.04 1.80 1.50 1a4jA1 ARG 147 HG2 -0.17 -0.01 -0.17 -0.04 1.67 1.28 1a4jA1 ARG 147 HG3 -0.16 -0.00 -0.02 -0.04 1.67 1.44 1a4jA1 ARG 147 HD2 -0.27 0.00 -0.05 -0.04 3.22 2.86 1a4jA1 ARG 147 HD3 -1.37 0.02 -0.03 -0.04 3.22 1.80 1a4jA1 GLU 148 H -0.03 -0.02 -0.18 -0.55 8.60 7.83 1a4jA1 GLU 148 HA 0.01 0.02 0.37 -0.75 4.29 3.94 1a4jA1 GLU 148 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.04 1a4jA1 GLU 148 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.97 1a4jA1 GLU 148 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 1a4jA1 GLU 148 HG3 -0.04 0.00 0.03 -0.04 2.34 2.30 1a4jA1 ALA 149 H 0.00 0.26 0.29 -0.55 8.40 8.41 1a4jA1 ALA 149 HA -0.02 0.12 0.70 -0.75 4.34 4.38 1a4jA1 ALA 149 HB3 -0.36 0.01 -0.11 -0.04 1.41 0.90 1a4jA1 LYS 150 H -0.09 0.18 0.06 -0.55 8.42 8.01 1a4jA1 LYS 150 HA -0.05 0.14 0.85 -0.75 4.32 4.51 1a4jA1 LYS 150 HB2 -0.04 0.06 -0.09 -0.04 1.87 1.75 1a4jA1 LYS 150 HB3 -0.06 -0.05 0.17 -0.04 1.79 1.82 1a4jA1 LYS 150 HG2 -0.02 0.03 0.05 -0.04 1.46 1.48 1a4jA1 LYS 150 HG3 -0.03 0.00 -0.03 -0.04 1.46 1.36 1a4jA1 LYS 150 HD2 -0.05 -0.01 -0.40 -0.04 1.69 1.20 1a4jA1 LYS 150 HD3 -0.02 0.01 -0.12 -0.04 1.68 1.51 1a4jA1 LYS 150 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.82 1a4jA1 LYS 150 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.81 1a4jA1 VAL 151 H -0.06 0.21 0.03 -0.55 8.24 7.87 1a4jA1 VAL 151 HA -0.17 0.34 0.96 -0.75 4.13 4.50 1a4jA1 VAL 151 HB -0.10 -0.01 0.02 -0.04 2.12 1.99 1a4jA1 VAL 151 HG13 -0.42 -0.00 -0.29 -0.04 0.97 0.22 1a4jA1 VAL 151 HG23 -0.11 0.00 -0.26 -0.04 0.95 0.53 1a4jA1 GLN 152 H -0.16 0.74 0.23 -0.55 8.47 8.73 1a4jA1 GLN 152 HA -0.00 0.15 0.92 -0.75 4.36 4.67 1a4jA1 GLN 152 HB2 -0.06 -0.02 0.11 -0.04 2.15 2.14 1a4jA1 GLN 152 HB3 -0.00 0.05 -0.02 -0.04 2.02 2.01 1a4jA1 GLN 152 HG2 -0.03 -0.07 -0.32 -0.04 2.40 1.94 1a4jA1 GLN 152 HG3 -0.04 0.03 -0.08 -0.04 2.39 2.26 1a4jA1 GLN 152 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1a4jA1 GLN 152 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.58 1a4jA1 TRP 153 H 0.25 0.18 0.18 -0.55 7.97 8.03 1a4jA1 TRP 153 HA 0.02 0.31 0.94 -0.75 4.62 5.13 1a4jA1 TRP 153 HB2 0.02 -0.05 0.08 -0.04 3.23 3.24 1a4jA1 TRP 153 HB3 0.04 0.03 -0.06 -0.04 3.23 3.20 1a4jA1 TRP 153 HD1 0.03 0.01 -0.14 -0.04 7.22 7.08 1a4jA1 TRP 153 HE1 0.05 -0.05 -0.34 -0.04 10.20 9.81 1a4jA1 TRP 153 HE3 0.09 0.10 -0.16 -0.04 7.59 7.59 1a4jA1 TRP 153 HZ2 0.09 0.32 -0.03 -0.04 7.44 7.77 1a4jA1 TRP 153 HZ3 0.16 -0.00 -0.31 -0.04 7.13 6.94 1a4jA1 TRP 153 HH2 0.14 -0.04 -0.50 -0.04 7.19 6.76 1a4jA1 LYS 154 H 0.27 0.77 0.33 -0.55 8.42 9.24 1a4jA1 LYS 154 HA 0.06 0.32 0.64 -0.75 4.32 4.59 1a4jA1 LYS 154 HB2 0.02 -0.04 -0.05 -0.04 1.87 1.76 1a4jA1 LYS 154 HB3 -0.01 -0.14 -0.32 -0.04 1.79 1.28 1a4jA1 LYS 154 HG2 0.02 0.08 -0.38 -0.04 1.46 1.15 1a4jA1 LYS 154 HG3 0.00 0.01 -0.45 -0.04 1.46 0.99 1a4jA1 LYS 154 HD2 -0.02 -0.05 -0.21 -0.04 1.69 1.38 1a4jA1 LYS 154 HD3 -0.01 0.04 -0.17 -0.04 1.68 1.50 1a4jA1 LYS 154 HE2 -0.03 0.01 -0.17 -0.04 2.99 2.76 1a4jA1 LYS 154 HE3 -0.03 -0.06 -0.19 -0.04 2.99 2.68 1a4jA1 VAL 155 H -0.06 0.73 0.10 -0.55 8.24 8.46 1a4jA1 VAL 155 HA -0.35 0.31 1.01 -0.75 4.13 4.34 1a4jA1 VAL 155 HB -0.34 0.02 0.14 -0.04 2.12 1.90 1a4jA1 VAL 155 HG13 -0.85 0.01 -0.11 -0.04 0.97 -0.02 1a4jA1 VAL 155 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.75 1a4jA1 ASP 156 H -0.26 0.81 0.25 -0.55 8.40 8.65 1a4jA1 ASP 156 HA -0.10 -0.06 0.39 -0.75 4.63 4.10 1a4jA1 ASP 156 HB2 -0.00 0.21 -0.06 -0.04 2.71 2.82 1a4jA1 ASP 156 HB3 -0.01 0.03 0.28 -0.04 2.70 2.96 1a4jA1 ASN 157 H -0.07 0.09 -0.37 -0.55 8.53 7.63 1a4jA1 ASN 157 HA -0.03 -0.01 0.12 -0.75 4.76 4.09 1a4jA1 ASN 157 HB2 -0.03 -0.01 -0.50 -0.04 2.88 2.29 1a4jA1 ASN 157 HB3 -0.02 0.06 0.06 -0.04 2.79 2.85 1a4jA1 ASN 157 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.91 1a4jA1 ASN 157 HD22 -0.03 -0.03 -0.12 -0.04 7.74 7.52 1a4jA1 ALA 158 H -0.06 0.48 -0.77 -0.55 8.40 7.50 1a4jA1 ALA 158 HA -0.02 0.07 0.66 -0.75 4.34 4.30 1a4jA1 ALA 158 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1a4jA1 LEU 159 H 0.00 0.13 0.16 -0.55 8.37 8.12 1a4jA1 LEU 159 HA 0.04 0.18 0.55 -0.75 4.35 4.36 1a4jA1 LEU 159 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 1a4jA1 LEU 159 HB3 0.01 -0.05 0.15 -0.04 1.64 1.70 1a4jA1 LEU 159 HG 0.03 0.07 -0.22 -0.04 1.64 1.48 1a4jA1 LEU 159 HD13 0.05 0.02 0.09 -0.04 0.93 1.05 1a4jA1 LEU 159 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1a4jA1 GLN 160 H 0.11 0.68 0.33 -0.55 8.47 9.04 1a4jA1 GLN 160 HA 0.03 0.15 0.71 -0.75 4.36 4.49 1a4jA1 GLN 160 HB2 0.17 -0.08 0.01 -0.04 2.15 2.22 1a4jA1 GLN 160 HB3 0.03 -0.08 0.01 -0.04 2.02 1.95 1a4jA1 GLN 160 HG2 0.08 0.04 -0.22 -0.04 2.40 2.25 1a4jA1 GLN 160 HG3 0.03 -0.03 -0.15 -0.04 2.39 2.20 1a4jA1 GLN 160 HE21 -0.08 -0.01 -0.11 -0.04 6.97 6.73 1a4jA1 GLN 160 HE22 -0.03 0.20 -0.41 -0.04 7.69 7.41 1a4jA1 SER 161 H 0.02 0.28 0.19 -0.55 8.46 8.42 1a4jA1 SER 161 HA 0.06 0.06 0.61 -0.75 4.49 4.47 1a4jA1 SER 161 HB2 0.04 0.09 0.07 -0.04 3.95 4.10 1a4jA1 SER 161 HB3 0.03 0.03 -0.18 -0.04 3.93 3.76 1a4jA1 GLY 162 H 0.04 0.19 0.15 -0.55 8.43 8.26 1a4jA1 GLY 162 HA2 0.02 0.06 0.43 -0.51 4.01 4.01 1a4jA1 GLY 162 HA3 0.01 0.15 0.51 -0.51 4.01 4.17 1a4jA1 ASN 163 H 0.00 0.02 -0.54 -0.55 8.53 7.47 1a4jA1 ASN 163 HA -0.02 0.29 1.05 -0.75 4.76 5.33 1a4jA1 ASN 163 HB2 -0.06 0.17 0.29 -0.04 2.88 3.24 1a4jA1 ASN 163 HB3 -0.02 0.02 0.05 -0.04 2.79 2.79 1a4jA1 ASN 163 HD21 -0.06 -0.04 -0.04 -0.04 7.03 6.84 1a4jA1 ASN 163 HD22 -0.05 0.11 0.04 -0.04 7.74 7.79 1a4jA1 SER 164 H 0.01 0.12 -0.15 -0.55 8.46 7.89 1a4jA1 SER 164 HA -0.07 0.35 1.07 -0.75 4.49 5.08 1a4jA1 SER 164 HB2 0.12 0.06 -0.14 -0.04 3.95 3.95 1a4jA1 SER 164 HB3 -0.21 -0.06 -0.17 -0.04 3.93 3.44 1a4jA1 GLN 165 H 0.05 0.55 0.34 -0.55 8.47 8.86 1a4jA1 GLN 165 HA 0.06 0.14 0.85 -0.75 4.36 4.66 1a4jA1 GLN 165 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 1a4jA1 GLN 165 HB3 0.04 0.03 -0.02 -0.04 2.02 2.03 1a4jA1 GLN 165 HG2 0.03 0.03 0.07 -0.04 2.40 2.49 1a4jA1 GLN 165 HG3 0.02 0.03 -0.28 -0.04 2.39 2.11 1a4jA1 GLN 165 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1a4jA1 GLN 165 HE22 0.02 0.02 0.01 -0.04 7.69 7.69 1a4jA1 GLU 166 H 0.07 0.22 0.21 -0.55 8.60 8.55 1a4jA1 GLU 166 HA 0.11 0.34 1.33 -0.75 4.29 5.31 1a4jA1 GLU 166 HB2 0.10 0.09 0.05 -0.04 2.09 2.30 1a4jA1 GLU 166 HB3 0.12 -0.09 -0.06 -0.04 1.99 1.92 1a4jA1 GLU 166 HG2 0.07 -0.04 0.05 -0.04 2.34 2.37 1a4jA1 GLU 166 HG3 0.07 0.03 -0.31 -0.04 2.34 2.09 1a4jA1 SER 167 H 0.09 0.62 0.45 -0.55 8.46 9.07 1a4jA1 SER 167 HA 0.06 0.16 0.88 -0.75 4.49 4.83 1a4jA1 SER 167 HB2 0.05 -0.01 -0.05 -0.04 3.95 3.90 1a4jA1 SER 167 HB3 0.06 -0.06 0.03 -0.04 3.93 3.92 1a4jA1 VAL 168 H 0.06 0.26 0.21 -0.55 8.24 8.22 1a4jA1 VAL 168 HA 0.11 0.24 1.13 -0.75 4.13 4.86 1a4jA1 VAL 168 HB 0.09 -0.04 -0.10 -0.04 2.12 2.03 1a4jA1 VAL 168 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 1a4jA1 VAL 168 HG23 0.08 0.08 0.01 -0.04 0.95 1.07 1a4jA1 THR 169 H 0.10 0.49 0.32 -0.55 8.28 8.64 1a4jA1 THR 169 HA 0.06 0.12 0.74 -0.75 4.39 4.56 1a4jA1 THR 169 HB 0.03 0.06 0.12 -0.04 4.32 4.49 1a4jA1 THR 169 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.17 1a4jA1 GLU 170 H 0.05 0.06 0.15 -0.55 8.60 8.31 1a4jA1 GLU 170 HA 0.15 0.08 0.53 -0.75 4.29 4.29 1a4jA1 GLU 170 HB2 0.02 -0.04 0.09 -0.04 2.09 2.11 1a4jA1 GLU 170 HB3 0.03 0.08 0.06 -0.04 1.99 2.11 1a4jA1 GLU 170 HG2 0.04 -0.04 0.07 -0.04 2.34 2.38 1a4jA1 GLU 170 HG3 0.04 0.02 0.05 -0.04 2.34 2.40 1a4jA1 GLN 171 H -0.00 0.06 0.11 -0.55 8.47 8.09 1a4jA1 GLN 171 HA -0.72 0.31 0.30 -0.75 4.36 3.48 1a4jA1 GLN 171 HB2 -0.27 -0.07 0.13 -0.04 2.15 1.90 1a4jA1 GLN 171 HB3 -0.15 -0.05 0.01 -0.04 2.02 1.79 1a4jA1 GLN 171 HG2 -0.24 -0.07 -0.07 -0.04 2.40 1.98 1a4jA1 GLN 171 HG3 -0.65 0.20 -0.18 -0.04 2.39 1.72 1a4jA1 GLN 171 HE21 0.06 0.39 0.27 -0.04 6.97 7.66 1a4jA1 GLN 171 HE22 -0.12 0.37 0.19 -0.04 7.69 8.10 1a4jA1 ASP 172 H -0.24 0.56 0.15 -0.55 8.40 8.31 1a4jA1 ASP 172 HA -0.07 0.09 0.49 -0.75 4.63 4.38 1a4jA1 ASP 172 HB2 -0.08 0.12 0.05 -0.04 2.71 2.75 1a4jA1 ASP 172 HB3 -0.10 -0.22 0.04 -0.04 2.70 2.38 1a4jA1 SER 173 H -0.04 0.12 0.17 -0.55 8.46 8.16 1a4jA1 SER 173 HA -0.04 0.16 0.42 -0.75 4.49 4.27 1a4jA1 SER 173 HB2 -0.02 0.03 -0.02 -0.04 3.95 3.90 1a4jA1 SER 173 HB3 -0.02 0.07 0.10 -0.04 3.93 4.04 1a4jA1 LYS 174 H -0.04 -0.02 -0.07 -0.55 8.42 7.74 1a4jA1 LYS 174 HA -0.03 0.17 0.52 -0.75 4.32 4.22 1a4jA1 LYS 174 HB2 -0.03 -0.08 0.13 -0.04 1.87 1.86 1a4jA1 LYS 174 HB3 -0.03 0.05 -0.00 -0.04 1.79 1.77 1a4jA1 LYS 174 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 1a4jA1 LYS 174 HG3 -0.02 0.06 0.03 -0.04 1.46 1.48 1a4jA1 LYS 174 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 1a4jA1 LYS 174 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.56 1a4jA1 LYS 174 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1a4jA1 LYS 174 HE3 -0.01 0.01 0.00 -0.04 2.99 2.94 1a4jA1 ASP 175 H -0.05 -0.02 -0.06 -0.55 8.40 7.72 1a4jA1 ASP 175 HA -0.06 0.31 0.85 -0.75 4.63 4.98 1a4jA1 ASP 175 HB2 -0.04 0.09 0.11 -0.04 2.71 2.82 1a4jA1 ASP 175 HB3 -0.03 -0.00 -0.01 -0.04 2.70 2.62 1a4jA1 SER 176 H -0.10 0.24 -0.42 -0.55 8.46 7.64 1a4jA1 SER 176 HA -0.16 0.23 0.27 -0.75 4.49 4.07 1a4jA1 SER 176 HB2 -0.18 0.15 -0.41 -0.04 3.95 3.47 1a4jA1 SER 176 HB3 -0.21 0.01 0.07 -0.04 3.93 3.76 1a4jA1 THR 177 H -0.13 -0.14 -0.50 -0.55 8.28 6.96 1a4jA1 THR 177 HA -0.05 0.28 0.58 -0.75 4.39 4.45 1a4jA1 THR 177 HB -0.08 -0.02 -0.07 -0.04 4.32 4.11 1a4jA1 THR 177 HG23 -0.01 0.07 -0.23 -0.04 1.22 1.02 1a4jA1 TYR 178 H -0.27 0.55 0.29 -0.55 8.29 8.31 1a4jA1 TYR 178 HA -0.18 0.18 0.72 -0.75 4.56 4.52 1a4jA1 TYR 178 HB2 -1.02 0.08 -0.04 -0.04 3.06 2.03 1a4jA1 TYR 178 HB3 -0.37 0.04 0.02 -0.04 2.98 2.63 1a4jA1 TYR 178 HD2 -0.10 0.26 -0.09 -0.04 7.15 7.18 1a4jA1 TYR 178 HE2 0.04 -0.06 0.00 -0.04 6.85 6.78 1a4jA1 SER 179 H 0.02 0.24 0.24 -0.55 8.46 8.41 1a4jA1 SER 179 HA 0.17 0.31 0.91 -0.75 4.49 5.13 1a4jA1 SER 179 HB2 0.05 -0.04 0.06 -0.04 3.95 3.98 1a4jA1 SER 179 HB3 0.12 0.07 0.08 -0.04 3.93 4.15 1a4jA1 LEU 180 H 0.30 0.62 0.37 -0.55 8.37 9.11 1a4jA1 LEU 180 HA 0.16 0.26 1.05 -0.75 4.35 5.06 1a4jA1 LEU 180 HB2 0.32 0.04 -0.14 -0.04 1.64 1.82 1a4jA1 LEU 180 HB3 0.27 -0.06 0.02 -0.04 1.64 1.82 1a4jA1 LEU 180 HG 0.12 0.17 -0.02 -0.04 1.64 1.87 1a4jA1 LEU 180 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 1a4jA1 LEU 180 HD23 0.05 -0.03 -0.41 -0.04 0.89 0.46 1a4jA1 SER 181 H 0.12 0.62 0.40 -0.55 8.46 9.05 1a4jA1 SER 181 HA 0.15 0.32 1.07 -0.75 4.49 5.28 1a4jA1 SER 181 HB2 0.12 0.02 0.01 -0.04 3.95 4.06 1a4jA1 SER 181 HB3 0.10 -0.03 -0.03 -0.04 3.93 3.93 1a4jA1 SER 182 H 0.22 0.62 0.32 -0.55 8.46 9.07 1a4jA1 SER 182 HA 0.21 0.24 1.04 -0.75 4.49 5.22 1a4jA1 SER 182 HB2 0.15 -0.01 -0.09 -0.04 3.95 3.96 1a4jA1 SER 182 HB3 0.26 -0.05 0.10 -0.04 3.93 4.19 1a4jA1 THR 183 H 0.16 0.77 0.33 -0.55 8.28 9.00 1a4jA1 THR 183 HA 0.16 0.32 1.16 -0.75 4.39 5.27 1a4jA1 THR 183 HB 0.02 -0.04 0.15 -0.04 4.32 4.40 1a4jA1 THR 183 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.98 1a4jA1 LEU 184 H -0.39 0.75 0.36 -0.55 8.37 8.55 1a4jA1 LEU 184 HA -0.48 0.16 0.89 -0.75 4.35 4.17 1a4jA1 LEU 184 HB2 -2.59 -0.05 -0.04 -0.04 1.64 -1.08 1a4jA1 LEU 184 HB3 -1.29 -0.02 0.15 -0.04 1.64 0.44 1a4jA1 LEU 184 HG -0.37 0.10 -0.34 -0.04 1.64 0.99 1a4jA1 LEU 184 HD13 -0.41 0.00 -0.14 -0.04 0.93 0.34 1a4jA1 LEU 184 HD23 -0.31 -0.01 -0.13 -0.04 0.89 0.39 1a4jA1 THR 185 H -0.18 0.63 0.33 -0.55 8.28 8.51 1a4jA1 THR 185 HA -0.15 0.27 1.22 -0.75 4.39 4.98 1a4jA1 THR 185 HB -0.06 -0.01 -0.06 -0.04 4.32 4.14 1a4jA1 THR 185 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.02 1a4jA1 LEU 186 H -0.09 0.51 0.32 -0.55 8.37 8.57 1a4jA1 LEU 186 HA -0.01 0.10 0.70 -0.75 4.35 4.39 1a4jA1 LEU 186 HB2 0.08 0.06 -0.09 -0.04 1.64 1.65 1a4jA1 LEU 186 HB3 0.07 -0.08 0.07 -0.04 1.64 1.66 1a4jA1 LEU 186 HG -0.07 -0.08 -0.67 -0.04 1.64 0.78 1a4jA1 LEU 186 HD13 0.23 0.00 -0.16 -0.04 0.93 0.96 1a4jA1 LEU 186 HD23 -0.01 0.05 -0.08 -0.04 0.89 0.81 1a4jA1 SER 187 H 0.04 0.10 0.17 -0.55 8.46 8.22 1a4jA1 SER 187 HA 0.01 0.22 0.70 -0.75 4.49 4.66 1a4jA1 SER 187 HB2 0.02 0.07 0.21 -0.04 3.95 4.21 1a4jA1 SER 187 HB3 0.02 0.07 0.16 -0.04 3.93 4.14 1a4jA1 LYS 188 H 0.03 0.78 0.26 -0.55 8.42 8.94 1a4jA1 LYS 188 HA 0.12 0.09 0.22 -0.75 4.32 4.00 1a4jA1 LYS 188 HB2 0.02 0.03 -0.19 -0.04 1.87 1.70 1a4jA1 LYS 188 HB3 0.04 -0.06 0.13 -0.04 1.79 1.86 1a4jA1 LYS 188 HG2 0.10 -0.03 -0.21 -0.04 1.46 1.29 1a4jA1 LYS 188 HG3 0.08 0.02 -0.03 -0.04 1.46 1.48 1a4jA1 LYS 188 HD2 0.03 0.10 0.04 -0.04 1.69 1.81 1a4jA1 LYS 188 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.57 1a4jA1 LYS 188 HE2 0.05 -0.03 -0.12 -0.04 2.99 2.85 1a4jA1 LYS 188 HE3 0.03 0.02 -0.09 -0.04 2.99 2.90 1a4jA1 ALA 189 H 0.06 0.09 -0.11 -0.55 8.40 7.89 1a4jA1 ALA 189 HA 0.06 0.12 0.33 -0.75 4.34 4.09 1a4jA1 ALA 189 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 1a4jA1 ASP 190 H 0.08 0.00 -0.20 -0.55 8.40 7.73 1a4jA1 ASP 190 HA 0.10 0.07 0.36 -0.75 4.63 4.40 1a4jA1 ASP 190 HB2 0.10 -0.07 0.12 -0.04 2.71 2.82 1a4jA1 ASP 190 HB3 0.14 0.06 -0.02 -0.04 2.70 2.84 1a4jA1 TYR 191 H 0.23 0.51 -0.37 -0.55 8.29 8.10 1a4jA1 TYR 191 HA 0.24 -0.01 0.35 -0.75 4.56 4.38 1a4jA1 TYR 191 HB2 0.00 -0.04 -0.06 -0.04 3.06 2.92 1a4jA1 TYR 191 HB3 0.04 0.11 0.11 -0.04 2.98 3.20 1a4jA1 TYR 191 HD2 -0.16 -0.03 -0.07 -0.04 7.15 6.84 1a4jA1 TYR 191 HE2 -0.42 -0.03 -0.04 -0.04 6.85 6.31 1a4jA1 GLU 192 H 0.13 0.60 -0.08 -0.55 8.60 8.70 1a4jA1 GLU 192 HA -0.13 0.41 0.52 -0.75 4.29 4.34 1a4jA1 GLU 192 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 1a4jA1 GLU 192 HB3 0.01 -0.10 0.10 -0.04 1.99 1.96 1a4jA1 GLU 192 HG2 0.03 -0.08 0.04 -0.04 2.34 2.29 1a4jA1 GLU 192 HG3 0.07 0.16 -0.01 -0.04 2.34 2.53 1a4jA1 LYS 193 H 0.05 0.28 -0.94 -0.55 8.42 7.26 1a4jA1 LYS 193 HA -0.11 0.05 0.62 -0.75 4.32 4.13 1a4jA1 LYS 193 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 1a4jA1 LYS 193 HB3 -0.24 -0.03 0.04 -0.04 1.79 1.51 1a4jA1 LYS 193 HG2 -0.17 -0.05 0.08 -0.04 1.46 1.29 1a4jA1 LYS 193 HG3 -0.07 -0.00 -0.01 -0.04 1.46 1.35 1a4jA1 LYS 193 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.53 1a4jA1 LYS 193 HD3 0.01 -0.04 -0.12 -0.04 1.68 1.49 1a4jA1 LYS 193 HE2 -0.08 0.01 0.02 -0.04 2.99 2.89 1a4jA1 LYS 193 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 1a4jA1 HIS 194 H 0.01 0.41 -0.21 -0.55 8.41 8.08 1a4jA1 HIS 194 HA -0.10 0.14 0.83 -0.75 4.63 4.74 1a4jA1 HIS 194 HB2 -0.20 0.10 -0.06 -0.04 3.26 3.06 1a4jA1 HIS 194 HB3 -0.36 -0.16 -0.05 -0.04 3.20 2.59 1a4jA1 HIS 194 HD2 0.02 0.27 -0.14 -0.04 6.97 7.07 1a4jA1 HIS 194 HE1 -0.04 -0.04 -0.02 -0.04 7.75 7.62 1a4jA1 LYS 195 H -0.07 0.06 0.12 -0.55 8.42 7.98 1a4jA1 LYS 195 HA -0.04 0.12 0.80 -0.75 4.32 4.44 1a4jA1 LYS 195 HB2 -0.05 0.03 0.14 -0.04 1.87 1.94 1a4jA1 LYS 195 HB3 -0.07 -0.12 0.20 -0.04 1.79 1.75 1a4jA1 LYS 195 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.30 1a4jA1 LYS 195 HG3 -0.02 0.03 -0.04 -0.04 1.46 1.39 1a4jA1 LYS 195 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 1a4jA1 LYS 195 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1a4jA1 LYS 195 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1a4jA1 LYS 195 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.90 1a4jA1 VAL 196 H -0.16 0.01 0.21 -0.55 8.24 7.75 1a4jA1 VAL 196 HA -0.17 0.39 0.92 -0.75 4.13 4.52 1a4jA1 VAL 196 HB -0.12 -0.04 -0.09 -0.04 2.12 1.83 1a4jA1 VAL 196 HG13 -0.06 0.02 -0.05 -0.04 0.97 0.84 1a4jA1 VAL 196 HG23 -0.09 -0.03 0.11 -0.04 0.95 0.91 1a4jA1 TYR 197 H -0.29 0.55 0.36 -0.55 8.29 8.36 1a4jA1 TYR 197 HA -0.05 0.17 0.95 -0.75 4.56 4.88 1a4jA1 TYR 197 HB2 -1.15 0.02 0.13 -0.04 3.06 2.02 1a4jA1 TYR 197 HB3 -0.05 -0.03 -0.02 -0.04 2.98 2.84 1a4jA1 TYR 197 HD2 -0.18 0.08 -0.09 -0.04 7.15 6.92 1a4jA1 TYR 197 HE2 -0.16 0.04 -0.09 -0.04 6.85 6.61 1a4jA1 ALA 198 H 0.18 0.70 0.35 -0.55 8.40 9.08 1a4jA1 ALA 198 HA 0.07 0.31 1.07 -0.75 4.34 5.04 1a4jA1 ALA 198 HB3 -0.02 -0.03 -0.10 -0.04 1.41 1.22 1a4jA1 CYS 199 H -0.16 0.51 0.29 -0.55 8.50 8.60 1a4jA1 CYS 199 HA -0.55 0.31 0.92 -0.75 4.58 4.51 1a4jA1 CYS 199 HB2 -1.12 -0.01 -0.13 -0.04 2.97 1.67 1a4jA1 CYS 199 HB3 -2.13 -0.00 -0.15 -0.04 2.97 0.65 1a4jA1 GLU 200 H -0.24 0.80 0.24 -0.55 8.60 8.86 1a4jA1 GLU 200 HA -0.14 0.21 1.04 -0.75 4.29 4.65 1a4jA1 GLU 200 HB2 -0.09 -0.04 -0.09 -0.04 2.09 1.83 1a4jA1 GLU 200 HB3 -0.10 -0.04 0.13 -0.04 1.99 1.95 1a4jA1 GLU 200 HG2 -0.08 -0.03 -0.38 -0.04 2.34 1.81 1a4jA1 GLU 200 HG3 -0.08 0.08 -0.38 -0.04 2.34 1.92 1a4jA1 VAL 201 H -0.14 0.72 0.36 -0.55 8.24 8.63 1a4jA1 VAL 201 HA -0.15 0.30 0.89 -0.75 4.13 4.42 1a4jA1 VAL 201 HB -0.13 0.02 0.11 -0.04 2.12 2.07 1a4jA1 VAL 201 HG13 -0.17 -0.04 -0.19 -0.04 0.97 0.53 1a4jA1 VAL 201 HG23 -0.19 -0.01 -0.19 -0.04 0.95 0.53 1a4jA1 THR 202 H -0.09 0.48 0.26 -0.55 8.28 8.38 1a4jA1 THR 202 HA -0.05 0.08 0.83 -0.75 4.39 4.50 1a4jA1 THR 202 HB -0.05 0.03 0.05 -0.04 4.32 4.32 1a4jA1 THR 202 HG23 -0.06 0.07 -0.22 -0.04 1.22 0.97 1a4jA1 HIS 203 H 0.02 0.21 0.06 -0.55 8.41 8.15 1a4jA1 HIS 203 HA -0.09 0.26 0.94 -0.75 4.63 4.98 1a4jA1 HIS 203 HB2 -0.23 0.00 -0.03 -0.04 3.26 2.96 1a4jA1 HIS 203 HB3 -0.11 -0.02 0.07 -0.04 3.20 3.10 1a4jA1 HIS 203 HD2 -0.12 0.36 0.06 -0.04 6.97 7.23 1a4jA1 HIS 203 HE1 0.15 0.34 -0.20 -0.04 7.75 7.99 1a4jA1 GLN 204 H -0.73 0.29 0.10 -0.55 8.47 7.58 1a4jA1 GLN 204 HA -0.18 0.10 0.30 -0.75 4.36 3.83 1a4jA1 GLN 204 HB2 -0.16 0.00 0.12 -0.04 2.15 2.07 1a4jA1 GLN 204 HB3 -0.36 0.01 0.14 -0.04 2.02 1.77 1a4jA1 GLN 204 HG2 -0.24 0.04 0.02 -0.04 2.40 2.17 1a4jA1 GLN 204 HG3 -0.15 0.06 -0.53 -0.04 2.39 1.73 1a4jA1 GLN 204 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1a4jA1 GLN 204 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 1a4jA1 GLY 205 H -0.16 -0.06 -0.74 -0.55 8.43 6.93 1a4jA1 GLY 205 HA2 0.06 0.16 0.61 -0.51 4.01 4.34 1a4jA1 GLY 205 HA3 0.27 -0.04 0.08 -0.51 4.01 3.81 1a4jA1 LEU 206 H 0.04 0.67 -0.05 -0.55 8.37 8.48 1a4jA1 LEU 206 HA 0.02 0.09 0.76 -0.75 4.35 4.48 1a4jA1 LEU 206 HB2 -0.00 -0.01 0.01 -0.04 1.64 1.59 1a4jA1 LEU 206 HB3 -0.01 0.15 -0.00 -0.04 1.64 1.74 1a4jA1 LEU 206 HG 0.07 -0.11 -0.00 -0.04 1.64 1.56 1a4jA1 LEU 206 HD13 -0.04 -0.09 0.00 -0.04 0.93 0.77 1a4jA1 LEU 206 HD23 -0.01 0.05 -0.00 -0.04 0.89 0.89 1a4jA1 SER 207 H -0.00 0.11 0.15 -0.55 8.46 8.17 1a4jA1 SER 207 HA -0.01 0.09 0.39 -0.75 4.49 4.21 1a4jA1 SER 207 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.86 1a4jA1 SER 207 HB3 -0.00 0.00 0.09 -0.04 3.93 3.98 1a4jA1 SER 208 H -0.02 0.20 -0.02 -0.55 8.46 8.07 1a4jA1 SER 208 HA -0.02 0.17 0.57 -0.75 4.49 4.45 1a4jA1 SER 208 HB2 -0.02 0.02 0.06 -0.04 3.95 3.97 1a4jA1 SER 208 HB3 -0.02 0.00 -0.18 -0.04 3.93 3.69 1a4jA1 PRO 209 HA -0.05 0.06 0.61 -0.51 4.44 4.55 1a4jA1 PRO 209 HB2 -0.04 -0.03 -0.03 -0.04 2.28 2.13 1a4jA1 PRO 209 HB3 -0.05 0.07 -0.12 -0.04 2.02 1.88 1a4jA1 PRO 209 HG2 -0.03 0.02 0.02 -0.04 2.03 1.99 1a4jA1 PRO 209 HG3 -0.04 0.01 0.04 -0.04 2.03 2.00 1a4jA1 PRO 209 HD2 -0.03 0.08 0.16 -0.04 3.68 3.85 1a4jA1 PRO 209 HD3 -0.03 0.17 0.09 -0.04 3.65 3.84 1a4jA1 VAL 210 H -0.06 0.42 0.41 -0.55 8.24 8.45 1a4jA1 VAL 210 HA -0.06 0.15 0.93 -0.75 4.13 4.39 1a4jA1 VAL 210 HB -0.08 -0.07 0.17 -0.04 2.12 2.09 1a4jA1 VAL 210 HG13 -0.08 -0.00 -0.02 -0.04 0.97 0.82 1a4jA1 VAL 210 HG23 -0.05 0.01 0.08 -0.04 0.95 0.95 1a4jA1 THR 211 H -0.06 0.22 0.22 -0.55 8.28 8.11 1a4jA1 THR 211 HA -0.11 0.29 1.21 -0.75 4.39 5.03 1a4jA1 THR 211 HB -0.08 -0.01 -0.11 -0.04 4.32 4.08 1a4jA1 THR 211 HG23 -0.05 0.01 -0.15 -0.04 1.22 0.99 1a4jA1 LYS 212 H -0.11 0.53 0.33 -0.55 8.42 8.62 1a4jA1 LYS 212 HA -0.04 0.17 0.91 -0.75 4.32 4.60 1a4jA1 LYS 212 HB2 -0.09 -0.03 0.01 -0.04 1.87 1.73 1a4jA1 LYS 212 HB3 -0.04 -0.00 0.03 -0.04 1.79 1.74 1a4jA1 LYS 212 HG2 -0.13 -0.06 -0.30 -0.04 1.46 0.93 1a4jA1 LYS 212 HG3 -0.16 0.10 -0.21 -0.04 1.46 1.15 1a4jA1 LYS 212 HD2 -0.07 -0.04 0.14 -0.04 1.69 1.68 1a4jA1 LYS 212 HD3 -0.08 0.13 0.11 -0.04 1.68 1.79 1a4jA1 LYS 212 HE2 -0.25 0.38 0.15 -0.04 2.99 3.22 1a4jA1 LYS 212 HE3 -0.13 -0.05 0.10 -0.04 2.99 2.87 1a4jA1 SER 213 H 0.04 0.26 0.24 -0.55 8.46 8.45 1a4jA1 SER 213 HA 0.11 0.22 0.73 -0.75 4.49 4.80 1a4jA1 SER 213 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 1a4jA1 SER 213 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 1a4jA1 PHE 214 H -0.14 0.52 0.38 -0.55 8.34 8.55 1a4jA1 PHE 214 HA 0.06 0.08 0.60 -0.75 4.62 4.61 1a4jA1 PHE 214 HB2 0.09 -0.07 0.11 -0.04 3.15 3.24 1a4jA1 PHE 214 HB3 0.08 0.07 -0.15 -0.04 3.06 3.02 1a4jA1 PHE 214 HD2 0.15 -0.08 -0.36 -0.04 7.28 6.94 1a4jA1 PHE 214 HE2 0.22 0.09 -0.25 -0.04 7.38 7.40 1a4jA1 PHE 214 HZ -0.00 0.01 -0.06 -0.04 7.32 7.23 1a4jA1 ASN 215 H 0.31 0.07 0.11 -0.55 8.53 8.47 1a4jA1 ASN 215 HA 0.02 0.28 1.01 -0.75 4.76 5.31 1a4jA1 ASN 215 HB2 0.12 -0.07 0.22 -0.04 2.88 3.11 1a4jA1 ASN 215 HB3 0.07 0.03 0.06 -0.04 2.79 2.91 1a4jA1 ASN 215 HD21 0.04 0.03 -0.04 -0.04 7.03 7.01 1a4jA1 ASN 215 HD22 0.06 0.00 0.03 -0.04 7.74 7.79 1a4jA1 ARG 216 H 0.18 0.03 0.13 -0.55 8.46 8.25 1a4jA1 ARG 216 HA 0.11 -0.03 0.32 -0.75 4.34 3.99 1a4jA1 ARG 216 HB2 0.15 -0.09 0.17 -0.04 1.90 2.09 1a4jA1 ARG 216 HB3 0.21 0.06 0.16 -0.04 1.80 2.18 1a4jA1 ARG 216 HG2 0.10 0.00 0.06 -0.04 1.67 1.79 1a4jA1 ARG 216 HG3 0.09 0.07 0.02 -0.04 1.67 1.81 1a4jA1 ARG 216 HD2 0.06 0.01 0.03 -0.04 3.22 3.28 1a4jA1 ARG 216 HD3 0.07 -0.02 0.06 -0.04 3.22 3.29 1a4jA1 GLY 217 H 0.07 -0.03 -0.04 -0.55 8.43 7.89 1a4jA1 GLY 217 HA2 -0.30 0.05 0.63 -0.51 4.01 3.88 1a4jA1 GLY 217 HA3 0.08 0.27 0.36 -0.51 4.01 4.21