============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 12 0.900 28.166 19.915 129.612 -99.200 -91.000 PHE 17 1.000 26.873 18.895 138.992 -99.200 -91.000 TYR 26 0.840 12.421 20.321 140.752 -99.200 -91.000 TYR 28 0.840 15.272 16.260 131.993 -99.200 -91.000 HIS 31 0.900 9.644 19.505 137.300 -99.200 -91.000 TYR 32 0.840 4.149 15.778 132.728 -99.200 -91.000 PHE 44 1.000 10.027 40.512 132.482 -99.200 -91.000 HIS 47 0.900 13.613 35.822 124.770 -99.200 -91.000 TYR 51 0.840 0.788 30.223 126.255 -99.200 -91.000 TYR 61 0.840 2.474 25.262 137.375 -99.200 -91.000 TYR 77 0.840 4.316 28.464 117.735 -99.200 -91.000 TYR 85 0.840 5.069 16.720 128.225 -99.200 -91.000 TYR 89 0.840 13.510 28.324 134.802 -99.200 -91.000 TYR 90 0.840 8.302 26.224 140.603 -99.200 -91.000 TYR 94 0.840 15.430 36.584 137.222 -99.200 -91.000 PHE 95 1.000 6.052 35.046 135.381 -99.200 -91.000 TYR 107 0.840 14.731 28.631 128.892 -99.200 -91.000 HIS 113 0.900 -6.540 21.298 119.470 -99.200 -91.000 HIS 117 0.900 -3.869 16.450 119.094 -99.200 -91.000 PHE 118 1.000 -0.691 10.319 115.323 -99.200 -91.000 TYR 131 0.840 22.992 2.175 120.607 -99.200 -91.000 PHE 140 1.000 12.901 3.891 127.286 -99.200 -91.000 PHE 161 1.000 11.726 2.740 130.752 -99.200 -91.000 TYR 169 0.840 19.914 12.882 134.929 -99.200 -91.000 PHE 171 1.000 20.855 14.918 147.591 -99.200 -91.000 TYR 176 0.840 24.445 5.160 133.045 -99.200 -91.000 TYR 180 0.840 25.849 11.231 122.151 -99.200 -91.000 PHE 183 1.000 15.341 14.045 119.953 -99.200 -91.000 PHE 191 1.000 17.147 17.349 116.896 -99.200 -91.000 TRP 192 1.040 25.011 16.105 119.277 -99.200 -91.000 TRP6 192 1.020 26.228 17.005 121.103 -99.200 -91.000 TYR 193 0.840 18.148 18.670 122.512 -99.200 -91.000 PHE 203 1.000 21.537 21.509 136.441 -99.200 -91.000 TYR 208 0.840 20.572 20.440 130.942 -99.200 -91.000 TYR 212 0.840 14.713 20.700 126.571 -99.200 -91.000 HIS 228 0.900 24.737 6.481 120.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i4pA1 GLU 1 HA 0.01 -0.07 0.19 -0.75 4.29 3.67 1i4pA1 GLU 1 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1i4pA1 GLU 1 HB3 0.02 -0.07 0.16 -0.04 1.99 2.05 1i4pA1 GLU 1 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1i4pA1 GLU 1 HG3 0.03 -0.04 -0.07 -0.04 2.34 2.21 1i4pA1 SER 2 H 0.03 0.06 0.11 -0.55 8.46 8.11 1i4pA1 SER 2 HA 0.06 0.09 0.72 -0.75 4.49 4.61 1i4pA1 SER 2 HB2 0.09 0.13 0.36 -0.04 3.95 4.49 1i4pA1 SER 2 HB3 0.07 -0.13 0.27 -0.04 3.93 4.10 1i4pA1 GLN 3 H 0.09 0.37 0.33 -0.55 8.47 8.72 1i4pA1 GLN 3 HA 0.05 0.15 0.60 -0.75 4.36 4.40 1i4pA1 GLN 3 HB2 -0.03 -0.01 0.17 -0.04 2.15 2.24 1i4pA1 GLN 3 HB3 0.06 -0.06 0.25 -0.04 2.02 2.23 1i4pA1 GLN 3 HG2 0.23 0.17 -0.29 -0.04 2.40 2.47 1i4pA1 GLN 3 HG3 -0.02 0.02 0.05 -0.04 2.39 2.40 1i4pA1 GLN 3 HE21 -1.04 0.01 0.06 -0.04 6.97 5.96 1i4pA1 GLN 3 HE22 -0.42 0.04 0.01 -0.04 7.69 7.29 1i4pA1 PRO 4 HA 0.08 0.02 0.56 -0.51 4.44 4.58 1i4pA1 PRO 4 HB2 0.04 0.07 0.01 -0.04 2.28 2.36 1i4pA1 PRO 4 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1i4pA1 PRO 4 HG2 0.11 0.02 0.09 -0.04 2.03 2.21 1i4pA1 PRO 4 HG3 0.05 0.01 0.08 -0.04 2.03 2.12 1i4pA1 PRO 4 HD2 0.07 0.03 0.24 -0.04 3.68 3.98 1i4pA1 PRO 4 HD3 0.05 0.25 0.21 -0.04 3.65 4.12 1i4pA1 ASP 5 H -0.00 0.05 0.09 -0.55 8.40 7.99 1i4pA1 ASP 5 HA -0.34 0.03 0.25 -0.75 4.63 3.81 1i4pA1 ASP 5 HB2 -0.16 -0.04 0.03 -0.04 2.71 2.49 1i4pA1 ASP 5 HB3 -0.38 0.08 -0.00 -0.04 2.70 2.35 1i4pA1 PRO 6 HA -0.35 0.03 0.41 -0.51 4.44 4.02 1i4pA1 PRO 6 HB2 -0.82 -0.00 -0.07 -0.04 2.28 1.34 1i4pA1 PRO 6 HB3 -0.92 0.01 -0.01 -0.04 2.02 1.06 1i4pA1 PRO 6 HG2 -2.81 0.00 -0.03 -0.04 2.03 -0.85 1i4pA1 PRO 6 HG3 -4.25 0.05 -0.03 -0.04 2.03 -2.24 1i4pA1 PRO 6 HD2 -1.21 0.08 0.09 -0.04 3.68 2.60 1i4pA1 PRO 6 HD3 -1.77 0.09 0.11 -0.04 3.65 2.03 1i4pA1 THR 7 H -0.08 0.08 0.15 -0.55 8.28 7.89 1i4pA1 THR 7 HA -0.09 0.20 0.61 -0.75 4.39 4.35 1i4pA1 THR 7 HB -0.02 -0.00 0.09 -0.04 4.32 4.35 1i4pA1 THR 7 HG23 -0.00 0.04 0.02 -0.04 1.22 1.23 1i4pA1 PRO 8 HA -0.06 0.08 0.36 -0.51 4.44 4.32 1i4pA1 PRO 8 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 1i4pA1 PRO 8 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1i4pA1 PRO 8 HG2 -0.02 -0.08 0.10 -0.04 2.03 1.99 1i4pA1 PRO 8 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1i4pA1 PRO 8 HD2 -0.04 0.08 0.22 -0.04 3.68 3.89 1i4pA1 PRO 8 HD3 -0.06 0.19 0.17 -0.04 3.65 3.92 1i4pA1 ASP 9 H -0.01 0.08 -0.16 -0.55 8.40 7.76 1i4pA1 ASP 9 HA 0.02 0.15 0.39 -0.75 4.63 4.43 1i4pA1 ASP 9 HB2 0.03 0.04 0.06 -0.04 2.71 2.80 1i4pA1 ASP 9 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 1i4pA1 GLU 10 H 0.00 0.19 -0.41 -0.55 8.60 7.83 1i4pA1 GLU 10 HA 0.07 0.19 0.65 -0.75 4.29 4.45 1i4pA1 GLU 10 HB2 0.09 0.00 0.07 -0.04 2.09 2.21 1i4pA1 GLU 10 HB3 0.05 -0.07 0.02 -0.04 1.99 1.95 1i4pA1 GLU 10 HG2 -0.02 0.23 0.08 -0.04 2.34 2.59 1i4pA1 GLU 10 HG3 0.10 0.01 -0.26 -0.04 2.34 2.15 1i4pA1 LEU 11 H -0.01 0.23 -0.14 -0.55 8.37 7.91 1i4pA1 LEU 11 HA 0.01 -0.04 0.48 -0.75 4.35 4.05 1i4pA1 LEU 11 HB2 0.01 0.08 0.04 -0.04 1.64 1.73 1i4pA1 LEU 11 HB3 0.05 -0.02 -0.01 -0.04 1.64 1.62 1i4pA1 LEU 11 HG -0.20 0.08 -0.04 -0.04 1.64 1.44 1i4pA1 LEU 11 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1i4pA1 LEU 11 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.51 1i4pA1 HIS 12 H -0.01 0.02 0.18 -0.55 8.41 8.06 1i4pA1 HIS 12 HA 0.08 0.06 0.38 -0.75 4.63 4.40 1i4pA1 HIS 12 HB2 0.11 -0.15 -0.03 -0.04 3.26 3.15 1i4pA1 HIS 12 HB3 0.07 0.25 -0.25 -0.04 3.20 3.23 1i4pA1 HIS 12 HD2 0.10 0.09 -0.02 -0.04 6.97 7.09 1i4pA1 HIS 12 HE1 0.15 -0.05 0.02 -0.04 7.75 7.82 1i4pA1 LYS 13 H 0.14 0.13 0.17 -0.55 8.42 8.31 1i4pA1 LYS 13 HA 0.11 0.45 0.99 -0.75 4.32 5.12 1i4pA1 LYS 13 HB2 0.09 -0.08 0.15 -0.04 1.87 1.98 1i4pA1 LYS 13 HB3 0.08 -0.11 0.06 -0.04 1.79 1.78 1i4pA1 LYS 13 HG2 0.08 0.04 -0.14 -0.04 1.46 1.40 1i4pA1 LYS 13 HG3 0.09 0.14 -0.01 -0.04 1.46 1.64 1i4pA1 LYS 13 HD2 0.06 -0.04 -0.01 -0.04 1.69 1.65 1i4pA1 LYS 13 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.59 1i4pA1 LYS 13 HE2 0.04 -0.05 -0.04 -0.04 2.99 2.90 1i4pA1 LYS 13 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 1i4pA1 SER 14 H 0.11 0.58 0.33 -0.55 8.46 8.93 1i4pA1 SER 14 HA 0.14 0.09 0.42 -0.75 4.49 4.38 1i4pA1 SER 14 HB2 0.13 -0.06 0.16 -0.04 3.95 4.15 1i4pA1 SER 14 HB3 0.11 0.04 0.16 -0.04 3.93 4.20 1i4pA1 SER 15 H 0.08 0.04 -0.22 -0.55 8.46 7.81 1i4pA1 SER 15 HA 0.06 0.15 0.44 -0.75 4.49 4.38 1i4pA1 SER 15 HB2 0.04 0.03 0.07 -0.04 3.95 4.04 1i4pA1 SER 15 HB3 0.05 -0.02 0.07 -0.04 3.93 3.98 1i4pA1 GLU 16 H 0.10 0.40 -0.39 -0.55 8.60 8.16 1i4pA1 GLU 16 HA 0.05 0.15 0.76 -0.75 4.29 4.50 1i4pA1 GLU 16 HB2 0.08 0.07 0.10 -0.04 2.09 2.30 1i4pA1 GLU 16 HB3 0.06 -0.06 0.18 -0.04 1.99 2.13 1i4pA1 GLU 16 HG2 0.05 0.02 -0.11 -0.04 2.34 2.26 1i4pA1 GLU 16 HG3 0.07 -0.07 -0.00 -0.04 2.34 2.30 1i4pA1 PHE 17 H 0.18 0.43 -0.39 -0.55 8.34 8.00 1i4pA1 PHE 17 HA -0.01 0.05 0.95 -0.75 4.62 4.87 1i4pA1 PHE 17 HB2 -0.01 0.09 -0.11 -0.04 3.15 3.07 1i4pA1 PHE 17 HB3 -0.01 0.13 0.19 -0.04 3.06 3.33 1i4pA1 PHE 17 HD2 -0.03 0.13 -0.11 -0.04 7.28 7.22 1i4pA1 PHE 17 HE2 -0.04 -0.07 -0.47 -0.04 7.38 6.75 1i4pA1 PHE 17 HZ -0.07 -0.08 -0.31 -0.04 7.32 6.81 1i4pA1 THR 18 H -0.27 0.91 0.41 -0.55 8.28 8.78 1i4pA1 THR 18 HA -0.28 0.22 0.82 -0.75 4.39 4.40 1i4pA1 THR 18 HB -0.15 -0.06 -0.04 -0.04 4.32 4.02 1i4pA1 THR 18 HG23 -0.12 -0.02 0.07 -0.04 1.22 1.11 1i4pA1 GLY 19 H -1.74 0.04 -0.12 -0.55 8.43 6.07 1i4pA1 GLY 19 HA2 -0.30 0.21 0.53 -0.51 4.01 3.93 1i4pA1 GLY 19 HA3 -0.43 -0.16 0.15 -0.51 4.01 3.06 1i4pA1 THR 20 H -0.05 0.05 0.14 -0.55 8.28 7.88 1i4pA1 THR 20 HA -0.24 0.31 0.83 -0.75 4.39 4.53 1i4pA1 THR 20 HB -0.11 -0.11 0.25 -0.04 4.32 4.31 1i4pA1 THR 20 HG23 -0.76 -0.06 0.06 -0.04 1.22 0.43 1i4pA1 MET 21 H -0.07 0.58 0.17 -0.55 8.47 8.61 1i4pA1 MET 21 HA -0.01 -0.03 0.30 -0.75 4.52 4.03 1i4pA1 MET 21 HB2 0.12 0.10 -0.06 -0.04 2.15 2.26 1i4pA1 MET 21 HB3 0.01 0.19 -0.39 -0.04 2.03 1.79 1i4pA1 MET 21 HG2 0.14 0.07 -0.30 -0.04 2.63 2.50 1i4pA1 MET 21 HG3 0.05 -0.11 0.01 -0.04 2.56 2.47 1i4pA1 MET 21 HE3 0.11 0.01 -0.02 -0.04 2.10 2.15 1i4pA1 GLY 22 H -0.33 0.30 -0.32 -0.55 8.43 7.53 1i4pA1 GLY 22 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 1i4pA1 GLY 22 HA3 -0.12 0.02 0.29 -0.51 4.01 3.69 1i4pA1 ASN 23 H -0.08 0.58 -0.29 -0.55 8.53 8.19 1i4pA1 ASN 23 HA 0.07 0.07 0.46 -0.75 4.76 4.60 1i4pA1 ASN 23 HB2 0.13 0.16 0.10 -0.04 2.88 3.23 1i4pA1 ASN 23 HB3 0.29 -0.06 0.07 -0.04 2.79 3.05 1i4pA1 ASN 23 HD21 0.05 0.01 0.07 -0.04 7.03 7.11 1i4pA1 ASN 23 HD22 0.13 -0.00 0.08 -0.04 7.74 7.91 1i4pA1 MET 24 H -0.27 0.40 -0.39 -0.55 8.47 7.66 1i4pA1 MET 24 HA -0.29 0.08 0.61 -0.75 4.52 4.17 1i4pA1 MET 24 HB2 -1.20 -0.07 -0.02 -0.04 2.15 0.83 1i4pA1 MET 24 HB3 -0.69 0.20 0.10 -0.04 2.03 1.61 1i4pA1 MET 24 HG2 -1.09 0.08 -0.08 -0.04 2.63 1.50 1i4pA1 MET 24 HG3 -1.45 -0.01 -0.32 -0.04 2.56 0.75 1i4pA1 MET 24 HE3 -0.95 0.04 -0.25 -0.04 2.10 0.90 1i4pA1 LYS 25 H -0.15 0.39 -0.07 -0.55 8.42 8.04 1i4pA1 LYS 25 HA 0.12 0.03 0.29 -0.75 4.32 4.01 1i4pA1 LYS 25 HB2 0.13 0.07 -0.08 -0.04 1.87 1.95 1i4pA1 LYS 25 HB3 0.10 0.08 0.06 -0.04 1.79 2.00 1i4pA1 LYS 25 HG2 0.17 -0.04 -0.20 -0.04 1.46 1.35 1i4pA1 LYS 25 HG3 0.22 0.00 -0.05 -0.04 1.46 1.59 1i4pA1 LYS 25 HD2 0.16 0.06 -0.32 -0.04 1.69 1.55 1i4pA1 LYS 25 HD3 0.16 -0.06 -0.15 -0.04 1.68 1.59 1i4pA1 LYS 25 HE2 0.13 -0.03 -0.07 -0.04 2.99 2.98 1i4pA1 LYS 25 HE3 0.12 0.08 -0.02 -0.04 2.99 3.13 1i4pA1 TYR 26 H 0.15 0.46 -0.27 -0.55 8.29 8.08 1i4pA1 TYR 26 HA -0.01 0.05 0.31 -0.75 4.56 4.16 1i4pA1 TYR 26 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 1i4pA1 TYR 26 HB3 -0.01 0.05 0.01 -0.04 2.98 2.98 1i4pA1 TYR 26 HD2 -0.02 0.02 -0.04 -0.04 7.15 7.08 1i4pA1 TYR 26 HE2 0.11 -0.04 -0.00 -0.04 6.85 6.88 1i4pA1 LEU 27 H 0.03 0.22 -0.50 -0.55 8.37 7.57 1i4pA1 LEU 27 HA -0.55 0.05 0.32 -0.75 4.35 3.43 1i4pA1 LEU 27 HB2 -0.08 0.17 0.01 -0.04 1.64 1.70 1i4pA1 LEU 27 HB3 -0.27 -0.07 0.03 -0.04 1.64 1.29 1i4pA1 LEU 27 HG 0.21 0.12 0.06 -0.04 1.64 1.98 1i4pA1 LEU 27 HD13 0.28 -0.04 0.00 -0.04 0.93 1.13 1i4pA1 LEU 27 HD23 0.13 -0.03 -0.08 -0.04 0.89 0.87 1i4pA1 TYR 28 H 0.14 0.43 -0.38 -0.55 8.29 7.93 1i4pA1 TYR 28 HA 0.21 0.24 1.01 -0.75 4.56 5.26 1i4pA1 TYR 28 HB2 0.23 0.05 -0.09 -0.04 3.06 3.21 1i4pA1 TYR 28 HB3 0.23 -0.09 -0.00 -0.04 2.98 3.08 1i4pA1 TYR 28 HD2 0.15 0.10 -0.05 -0.04 7.15 7.31 1i4pA1 TYR 28 HE2 0.27 -0.05 -0.11 -0.04 6.85 6.92 1i4pA1 ASP 29 H 0.14 0.45 0.01 -0.55 8.40 8.45 1i4pA1 ASP 29 HA 0.19 0.03 0.64 -0.75 4.63 4.73 1i4pA1 ASP 29 HB2 0.17 0.02 0.02 -0.04 2.71 2.88 1i4pA1 ASP 29 HB3 0.12 0.02 0.09 -0.04 2.70 2.89 1i4pA1 ASP 30 H 0.20 0.23 0.19 -0.55 8.40 8.47 1i4pA1 ASP 30 HA 0.25 -0.02 0.26 -0.75 4.63 4.37 1i4pA1 ASP 30 HB2 0.13 -0.03 0.01 -0.04 2.71 2.79 1i4pA1 ASP 30 HB3 0.12 0.13 -0.08 -0.04 2.70 2.83 1i4pA1 HIS 31 H 0.31 0.20 -0.43 -0.55 8.41 7.94 1i4pA1 HIS 31 HA -0.04 0.07 0.78 -0.75 4.63 4.68 1i4pA1 HIS 31 HB2 -0.11 0.19 -0.30 -0.04 3.26 3.01 1i4pA1 HIS 31 HB3 -0.06 -0.07 -0.37 -0.04 3.20 2.66 1i4pA1 HIS 31 HD2 -0.17 0.13 -0.04 -0.04 6.97 6.84 1i4pA1 HIS 31 HE1 -0.03 -0.09 -0.08 -0.04 7.75 7.50 1i4pA1 TYR 32 H -0.47 0.24 0.09 -0.55 8.29 7.61 1i4pA1 TYR 32 HA -0.36 0.08 0.44 -0.75 4.56 3.97 1i4pA1 TYR 32 HB2 -0.62 -0.01 0.03 -0.04 3.06 2.42 1i4pA1 TYR 32 HB3 -0.15 0.24 -0.01 -0.04 2.98 3.01 1i4pA1 TYR 32 HD2 -0.38 0.03 -0.54 -0.04 7.15 6.21 1i4pA1 TYR 32 HE2 0.03 -0.01 -0.16 -0.04 6.85 6.67 1i4pA1 VAL 33 H -0.21 0.75 0.32 -0.55 8.24 8.56 1i4pA1 VAL 33 HA -0.13 0.10 0.68 -0.75 4.13 4.01 1i4pA1 VAL 33 HB -0.17 -0.03 -0.05 -0.04 2.12 1.82 1i4pA1 VAL 33 HG13 -0.10 0.00 -0.34 -0.04 0.97 0.49 1i4pA1 VAL 33 HG23 -0.31 -0.00 -0.19 -0.04 0.95 0.40 1i4pA1 SER 34 H -0.06 0.26 0.11 -0.55 8.46 8.22 1i4pA1 SER 34 HA -0.00 0.37 0.83 -0.75 4.49 4.93 1i4pA1 SER 34 HB2 0.20 0.01 -0.26 -0.04 3.95 3.86 1i4pA1 SER 34 HB3 0.06 -0.04 0.01 -0.04 3.93 3.92 1i4pA1 ALA 35 H 0.03 0.55 0.31 -0.55 8.40 8.75 1i4pA1 ALA 35 HA 0.01 0.10 0.52 -0.75 4.34 4.22 1i4pA1 ALA 35 HB3 -0.03 0.03 -0.11 -0.04 1.41 1.26 1i4pA1 THR 36 H -0.00 0.26 0.17 -0.55 8.28 8.16 1i4pA1 THR 36 HA 0.01 0.13 1.14 -0.75 4.39 4.92 1i4pA1 THR 36 HB 0.04 0.01 0.10 -0.04 4.32 4.43 1i4pA1 THR 36 HG23 0.03 0.01 -0.12 -0.04 1.22 1.09 1i4pA1 LYS 37 H -0.03 0.15 0.11 -0.55 8.42 8.09 1i4pA1 LYS 37 HA -0.06 0.00 0.29 -0.75 4.32 3.79 1i4pA1 LYS 37 HB2 -0.12 0.14 -0.09 -0.04 1.87 1.77 1i4pA1 LYS 37 HB3 -0.12 -0.00 0.18 -0.04 1.79 1.80 1i4pA1 LYS 37 HG2 -0.88 -0.03 -0.01 -0.04 1.46 0.50 1i4pA1 LYS 37 HG3 -0.45 -0.08 -0.12 -0.04 1.46 0.77 1i4pA1 LYS 37 HD2 -0.57 -0.01 -0.04 -0.04 1.69 1.02 1i4pA1 LYS 37 HD3 -0.20 0.03 -0.07 -0.04 1.68 1.40 1i4pA1 LYS 37 HE2 -0.12 0.04 0.02 -0.04 2.99 2.89 1i4pA1 LYS 37 HE3 -0.19 -0.03 -0.01 -0.04 2.99 2.72 1i4pA1 VAL 38 H -0.00 0.41 0.06 -0.55 8.24 8.15 1i4pA1 VAL 38 HA 0.06 0.23 0.91 -0.75 4.13 4.58 1i4pA1 VAL 38 HB 0.19 0.00 -0.02 -0.04 2.12 2.25 1i4pA1 VAL 38 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 1i4pA1 VAL 38 HG23 -0.15 -0.01 -0.28 -0.04 0.95 0.47 1i4pA1 MET 39 H 0.17 0.25 0.18 -0.55 8.47 8.51 1i4pA1 MET 39 HA 0.25 0.29 0.85 -0.75 4.52 5.16 1i4pA1 MET 39 HB2 0.09 -0.09 -0.19 -0.04 2.15 1.92 1i4pA1 MET 39 HB3 0.06 -0.03 0.04 -0.04 2.03 2.07 1i4pA1 MET 39 HG2 0.04 0.19 0.00 -0.04 2.63 2.82 1i4pA1 MET 39 HG3 0.08 0.13 -0.25 -0.04 2.56 2.48 1i4pA1 MET 39 HE3 0.05 -0.04 -0.14 -0.04 2.10 1.92 1i4pA1 SER 40 H -0.06 0.26 0.14 -0.55 8.46 8.26 1i4pA1 SER 40 HA -0.81 0.00 0.43 -0.75 4.49 3.36 1i4pA1 SER 40 HB2 -0.45 -0.09 0.21 -0.04 3.95 3.58 1i4pA1 SER 40 HB3 -0.76 -0.06 0.08 -0.04 3.93 3.15 1i4pA1 VAL 41 H -0.19 0.52 0.48 -0.55 8.24 8.50 1i4pA1 VAL 41 HA -0.04 0.23 1.00 -0.75 4.13 4.57 1i4pA1 VAL 41 HB -0.01 -0.03 0.11 -0.04 2.12 2.14 1i4pA1 VAL 41 HG13 0.00 0.02 0.00 -0.04 0.97 0.95 1i4pA1 VAL 41 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.80 1i4pA1 ASP 42 H -0.09 0.23 0.34 -0.55 8.40 8.33 1i4pA1 ASP 42 HA -0.01 0.16 0.58 -0.75 4.63 4.61 1i4pA1 ASP 42 HB2 0.01 0.09 -0.35 -0.04 2.71 2.42 1i4pA1 ASP 42 HB3 0.04 -0.07 -0.08 -0.04 2.70 2.54 1i4pA1 LYS 43 H 0.04 0.30 0.20 -0.55 8.42 8.40 1i4pA1 LYS 43 HA 0.03 0.07 0.56 -0.75 4.32 4.23 1i4pA1 LYS 43 HB2 0.03 -0.05 -0.07 -0.04 1.87 1.74 1i4pA1 LYS 43 HB3 0.03 0.09 -0.08 -0.04 1.79 1.80 1i4pA1 LYS 43 HG2 0.00 0.45 0.25 -0.04 1.46 2.12 1i4pA1 LYS 43 HG3 -0.01 -0.08 -0.38 -0.04 1.46 0.94 1i4pA1 LYS 43 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.58 1i4pA1 LYS 43 HD3 0.00 -0.07 -0.10 -0.04 1.68 1.47 1i4pA1 LYS 43 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 1i4pA1 LYS 43 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.81 1i4pA1 PHE 44 H 0.13 0.13 -0.01 -0.55 8.34 8.04 1i4pA1 PHE 44 HA -0.00 0.14 0.79 -0.75 4.62 4.79 1i4pA1 PHE 44 HB2 -0.08 -0.02 -0.08 -0.04 3.15 2.93 1i4pA1 PHE 44 HB3 -0.08 -0.12 0.11 -0.04 3.06 2.93 1i4pA1 PHE 44 HD2 -0.04 0.03 -0.08 -0.04 7.28 7.14 1i4pA1 PHE 44 HE2 0.02 -0.01 -0.31 -0.04 7.38 7.04 1i4pA1 PHE 44 HZ -0.00 0.07 -0.21 -0.04 7.32 7.13 1i4pA1 LEU 45 H -0.03 0.05 0.10 -0.55 8.37 7.95 1i4pA1 LEU 45 HA -0.30 0.23 0.70 -0.75 4.35 4.23 1i4pA1 LEU 45 HB2 -0.12 -0.04 0.02 -0.04 1.64 1.46 1i4pA1 LEU 45 HB3 -0.35 -0.05 0.11 -0.04 1.64 1.31 1i4pA1 LEU 45 HG -0.66 -0.01 -0.07 -0.04 1.64 0.86 1i4pA1 LEU 45 HD13 -0.18 0.02 -0.03 -0.04 0.93 0.70 1i4pA1 LEU 45 HD23 -0.61 0.04 -0.09 -0.04 0.89 0.18 1i4pA1 ALA 46 H -0.17 0.16 0.12 -0.55 8.40 7.97 1i4pA1 ALA 46 HA -0.03 0.16 0.32 -0.75 4.34 4.04 1i4pA1 ALA 46 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 1i4pA1 HIS 47 H -0.10 0.03 -0.30 -0.55 8.41 7.50 1i4pA1 HIS 47 HA 0.00 0.22 0.71 -0.75 4.63 4.80 1i4pA1 HIS 47 HB2 0.01 0.07 -0.09 -0.04 3.26 3.22 1i4pA1 HIS 47 HB3 -0.01 -0.13 -0.23 -0.04 3.20 2.79 1i4pA1 HIS 47 HD2 -0.03 0.00 -0.35 -0.04 6.97 6.55 1i4pA1 HIS 47 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 1i4pA1 ASP 48 H 0.12 0.40 -0.28 -0.55 8.40 8.09 1i4pA1 ASP 48 HA 0.02 0.30 1.18 -0.75 4.63 5.37 1i4pA1 ASP 48 HB2 -0.01 0.15 -0.03 -0.04 2.71 2.78 1i4pA1 ASP 48 HB3 0.08 -0.08 -0.12 -0.04 2.70 2.54 1i4pA1 LEU 49 H 0.01 0.52 0.34 -0.55 8.37 8.68 1i4pA1 LEU 49 HA -0.05 0.24 0.95 -0.75 4.35 4.73 1i4pA1 LEU 49 HB2 0.08 -0.04 0.03 -0.04 1.64 1.66 1i4pA1 LEU 49 HB3 -0.24 0.03 0.04 -0.04 1.64 1.43 1i4pA1 LEU 49 HG 0.04 -0.13 -0.48 -0.04 1.64 1.04 1i4pA1 LEU 49 HD13 0.14 0.02 -0.15 -0.04 0.93 0.90 1i4pA1 LEU 49 HD23 -0.01 0.08 0.00 -0.04 0.89 0.93 1i4pA1 ILE 50 H -0.15 0.63 0.38 -0.55 8.25 8.55 1i4pA1 ILE 50 HA 0.04 0.30 1.09 -0.75 4.18 4.86 1i4pA1 ILE 50 HB 0.01 -0.10 -0.02 -0.04 1.89 1.74 1i4pA1 ILE 50 HG12 0.02 0.04 -0.21 -0.04 1.49 1.30 1i4pA1 ILE 50 HG13 0.01 -0.07 -0.47 -0.04 1.21 0.64 1i4pA1 ILE 50 HG23 0.17 0.00 -0.21 -0.04 0.93 0.85 1i4pA1 ILE 50 HD13 0.16 -0.01 -0.30 -0.04 0.88 0.69 1i4pA1 TYR 51 H 0.19 0.74 0.35 -0.55 8.29 9.01 1i4pA1 TYR 51 HA 0.03 0.16 0.95 -0.75 4.56 4.94 1i4pA1 TYR 51 HB2 0.00 0.00 -0.10 -0.04 3.06 2.93 1i4pA1 TYR 51 HB3 0.02 0.05 -0.23 -0.04 2.98 2.77 1i4pA1 TYR 51 HD2 0.00 0.05 -0.36 -0.04 7.15 6.80 1i4pA1 TYR 51 HE2 0.00 0.04 -0.28 -0.04 6.85 6.57 1i4pA1 ASN 52 H 0.14 0.23 0.09 -0.55 8.53 8.45 1i4pA1 ASN 52 HA 0.08 0.24 0.82 -0.75 4.76 5.15 1i4pA1 ASN 52 HB2 0.06 -0.02 0.23 -0.04 2.88 3.12 1i4pA1 ASN 52 HB3 0.04 0.04 0.09 -0.04 2.79 2.92 1i4pA1 ASN 52 HD21 0.02 0.00 0.00 -0.04 7.03 7.01 1i4pA1 ASN 52 HD22 0.03 0.02 0.05 -0.04 7.74 7.80 1i4pA1 ILE 53 H 0.11 0.35 -0.13 -0.55 8.25 8.03 1i4pA1 ILE 53 HA 0.06 0.12 0.73 -0.75 4.18 4.34 1i4pA1 ILE 53 HB 0.10 -0.04 -0.24 -0.04 1.89 1.67 1i4pA1 ILE 53 HG12 0.02 0.05 -0.21 -0.04 1.49 1.32 1i4pA1 ILE 53 HG13 0.10 -0.12 -0.88 -0.04 1.21 0.28 1i4pA1 ILE 53 HG23 0.10 -0.00 -0.29 -0.04 0.93 0.70 1i4pA1 ILE 53 HD13 -0.10 -0.01 -0.32 -0.04 0.88 0.42 1i4pA1 SER 54 H 0.03 0.14 0.07 -0.55 8.46 8.15 1i4pA1 SER 54 HA -0.04 0.34 0.91 -0.75 4.49 4.94 1i4pA1 SER 54 HB2 -0.04 -0.04 0.03 -0.04 3.95 3.85 1i4pA1 SER 54 HB3 -0.09 0.05 -0.06 -0.04 3.93 3.79 1i4pA1 ASP 55 H -0.54 0.76 0.22 -0.55 8.40 8.29 1i4pA1 ASP 55 HA -0.59 0.07 0.43 -0.75 4.63 3.79 1i4pA1 ASP 55 HB2 -1.97 0.09 0.08 -0.04 2.71 0.87 1i4pA1 ASP 55 HB3 -0.52 -0.08 0.15 -0.04 2.70 2.21 1i4pA1 LYS 56 H -0.14 0.43 0.24 -0.55 8.42 8.39 1i4pA1 LYS 56 HA -0.09 0.06 0.28 -0.75 4.32 3.82 1i4pA1 LYS 56 HB2 -0.05 0.03 0.05 -0.04 1.87 1.86 1i4pA1 LYS 56 HB3 -0.05 0.08 0.16 -0.04 1.79 1.94 1i4pA1 LYS 56 HG2 -0.07 0.03 0.07 -0.04 1.46 1.45 1i4pA1 LYS 56 HG3 -0.05 0.05 0.06 -0.04 1.46 1.49 1i4pA1 LYS 56 HD2 -0.08 0.15 0.15 -0.04 1.69 1.87 1i4pA1 LYS 56 HD3 -0.13 -0.19 0.20 -0.04 1.68 1.52 1i4pA1 LYS 56 HE2 -0.14 -0.12 0.09 -0.04 2.99 2.78 1i4pA1 LYS 56 HE3 -0.17 0.09 0.05 -0.04 2.99 2.91 1i4pA1 LYS 57 H -0.11 0.05 -0.08 -0.55 8.42 7.73 1i4pA1 LYS 57 HA -0.05 0.09 0.36 -0.75 4.32 3.96 1i4pA1 LYS 57 HB2 -0.09 -0.00 0.12 -0.04 1.87 1.86 1i4pA1 LYS 57 HB3 -0.08 -0.14 0.14 -0.04 1.79 1.66 1i4pA1 LYS 57 HG2 -0.03 0.00 0.01 -0.04 1.46 1.41 1i4pA1 LYS 57 HG3 -0.04 0.03 0.01 -0.04 1.46 1.42 1i4pA1 LYS 57 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 1i4pA1 LYS 57 HD3 -0.03 0.05 -0.58 -0.04 1.68 1.08 1i4pA1 LYS 57 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1i4pA1 LYS 57 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1i4pA1 LEU 58 H -0.09 0.03 -0.08 -0.55 8.37 7.68 1i4pA1 LEU 58 HA -0.04 0.29 0.88 -0.75 4.35 4.72 1i4pA1 LEU 58 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.60 1i4pA1 LEU 58 HB3 -0.01 -0.04 0.18 -0.04 1.64 1.72 1i4pA1 LEU 58 HG -0.01 0.02 0.05 -0.04 1.64 1.66 1i4pA1 LEU 58 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.87 1i4pA1 LEU 58 HD23 0.04 0.00 0.02 -0.04 0.89 0.90 1i4pA1 LYS 59 H -0.11 0.42 -0.37 -0.55 8.42 7.81 1i4pA1 LYS 59 HA -0.16 0.12 0.31 -0.75 4.32 3.84 1i4pA1 LYS 59 HB2 -0.06 0.00 -0.11 -0.04 1.87 1.67 1i4pA1 LYS 59 HB3 -0.07 -0.04 0.19 -0.04 1.79 1.83 1i4pA1 LYS 59 HG2 -0.08 0.18 0.06 -0.04 1.46 1.59 1i4pA1 LYS 59 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.38 1i4pA1 LYS 59 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 1i4pA1 LYS 59 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.56 1i4pA1 LYS 59 HE2 -0.05 0.02 0.02 -0.04 2.99 2.94 1i4pA1 LYS 59 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.84 1i4pA1 ASN 60 H -0.20 -0.04 -0.30 -0.55 8.53 7.43 1i4pA1 ASN 60 HA -0.02 0.21 0.80 -0.75 4.76 5.00 1i4pA1 ASN 60 HB2 0.13 -0.09 0.02 -0.04 2.88 2.90 1i4pA1 ASN 60 HB3 0.17 -0.04 0.05 -0.04 2.79 2.94 1i4pA1 ASN 60 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 1i4pA1 ASN 60 HD22 0.08 -0.11 0.01 -0.04 7.74 7.68 1i4pA1 TYR 61 H -0.44 0.08 -0.05 -0.55 8.29 7.33 1i4pA1 TYR 61 HA 0.01 0.09 0.42 -0.75 4.56 4.33 1i4pA1 TYR 61 HB2 0.00 0.07 -0.14 -0.04 3.06 2.95 1i4pA1 TYR 61 HB3 0.12 0.14 -0.46 -0.04 2.98 2.73 1i4pA1 TYR 61 HD2 0.09 0.16 -0.44 -0.04 7.15 6.92 1i4pA1 TYR 61 HE2 -0.03 0.03 -0.35 -0.04 6.85 6.47 1i4pA1 ASP 62 H 0.10 0.50 0.15 -0.55 8.40 8.61 1i4pA1 ASP 62 HA 0.05 0.09 0.75 -0.75 4.63 4.76 1i4pA1 ASP 62 HB2 0.01 -0.03 0.04 -0.04 2.71 2.68 1i4pA1 ASP 62 HB3 -0.01 -0.01 -0.08 -0.04 2.70 2.55 1i4pA1 LYS 63 H 0.12 0.14 0.23 -0.55 8.42 8.36 1i4pA1 LYS 63 HA 0.08 0.22 1.01 -0.75 4.32 4.88 1i4pA1 LYS 63 HB2 -0.10 0.09 0.05 -0.04 1.87 1.87 1i4pA1 LYS 63 HB3 -0.07 -0.06 -0.04 -0.04 1.79 1.57 1i4pA1 LYS 63 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.40 1i4pA1 LYS 63 HG3 0.01 0.09 -0.05 -0.04 1.46 1.46 1i4pA1 LYS 63 HD2 -0.09 0.06 -0.08 -0.04 1.69 1.53 1i4pA1 LYS 63 HD3 -0.14 -0.05 -0.07 -0.04 1.68 1.38 1i4pA1 LYS 63 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1i4pA1 LYS 63 HE3 0.02 -0.06 -0.12 -0.04 2.99 2.79 1i4pA1 VAL 64 H 0.12 0.59 0.30 -0.55 8.24 8.71 1i4pA1 VAL 64 HA -0.02 0.31 0.98 -0.75 4.13 4.64 1i4pA1 VAL 64 HB 0.03 -0.06 -0.08 -0.04 2.12 1.98 1i4pA1 VAL 64 HG13 -0.12 -0.01 -0.41 -0.04 0.97 0.39 1i4pA1 VAL 64 HG23 -0.25 0.00 -0.38 -0.04 0.95 0.28 1i4pA1 LYS 65 H -0.02 0.57 0.30 -0.55 8.42 8.72 1i4pA1 LYS 65 HA -0.01 0.28 1.08 -0.75 4.32 4.90 1i4pA1 LYS 65 HB2 -0.60 -0.04 -0.06 -0.04 1.87 1.13 1i4pA1 LYS 65 HB3 -0.49 -0.01 0.11 -0.04 1.79 1.36 1i4pA1 LYS 65 HG2 -0.20 -0.00 -0.29 -0.04 1.46 0.92 1i4pA1 LYS 65 HG3 -0.17 -0.01 -0.16 -0.04 1.46 1.08 1i4pA1 LYS 65 HD2 -0.09 -0.15 -0.08 -0.04 1.69 1.34 1i4pA1 LYS 65 HD3 -0.86 -0.03 -0.08 -0.04 1.68 0.67 1i4pA1 LYS 65 HE2 -0.19 0.32 0.06 -0.04 2.99 3.14 1i4pA1 LYS 65 HE3 -0.76 -0.03 -0.11 -0.04 2.99 2.05 1i4pA1 THR 66 H 0.01 0.58 0.27 -0.55 8.28 8.59 1i4pA1 THR 66 HA -0.15 0.29 0.96 -0.75 4.39 4.73 1i4pA1 THR 66 HB -0.03 -0.03 -0.25 -0.04 4.32 3.97 1i4pA1 THR 66 HG23 0.10 0.01 -0.05 -0.04 1.22 1.23 1i4pA1 GLU 67 H -0.29 0.55 0.37 -0.55 8.60 8.68 1i4pA1 GLU 67 HA -0.17 0.11 0.89 -0.75 4.29 4.36 1i4pA1 GLU 67 HB2 -0.40 0.01 0.15 -0.04 2.09 1.81 1i4pA1 GLU 67 HB3 -0.37 0.07 0.00 -0.04 1.99 1.65 1i4pA1 GLU 67 HG2 -0.04 -0.07 -0.08 -0.04 2.34 2.11 1i4pA1 GLU 67 HG3 -0.22 0.03 -0.06 -0.04 2.34 2.05 1i4pA1 LEU 68 H -0.30 0.55 0.32 -0.55 8.37 8.39 1i4pA1 LEU 68 HA -0.03 0.17 1.04 -0.75 4.35 4.77 1i4pA1 LEU 68 HB2 -0.00 0.19 0.16 -0.04 1.64 1.95 1i4pA1 LEU 68 HB3 0.02 -0.14 0.16 -0.04 1.64 1.64 1i4pA1 LEU 68 HG -0.02 -0.02 -0.35 -0.04 1.64 1.20 1i4pA1 LEU 68 HD13 0.08 -0.01 -0.25 -0.04 0.93 0.72 1i4pA1 LEU 68 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1i4pA1 LEU 69 H -0.01 0.45 0.25 -0.55 8.37 8.52 1i4pA1 LEU 69 HA -0.01 0.07 0.37 -0.75 4.35 4.02 1i4pA1 LEU 69 HB2 -0.02 0.01 -0.13 -0.04 1.64 1.46 1i4pA1 LEU 69 HB3 0.00 -0.06 0.11 -0.04 1.64 1.66 1i4pA1 LEU 69 HG 0.01 -0.03 -0.16 -0.04 1.64 1.41 1i4pA1 LEU 69 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 1i4pA1 LEU 69 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.82 1i4pA1 ASN 70 H 0.04 0.11 -0.07 -0.55 8.53 8.06 1i4pA1 ASN 70 HA 0.12 0.23 0.56 -0.75 4.76 4.92 1i4pA1 ASN 70 HB2 0.03 -0.13 0.19 -0.04 2.88 2.93 1i4pA1 ASN 70 HB3 0.04 0.23 -0.07 -0.04 2.79 2.95 1i4pA1 ASN 70 HD21 0.01 0.06 -0.03 -0.04 7.03 7.03 1i4pA1 ASN 70 HD22 0.01 0.12 -0.13 -0.04 7.74 7.70 1i4pA1 GLU 71 H 0.04 0.21 0.13 -0.55 8.60 8.44 1i4pA1 GLU 71 HA 0.06 0.22 0.37 -0.75 4.29 4.19 1i4pA1 GLU 71 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 1i4pA1 GLU 71 HB3 0.01 0.05 -0.07 -0.04 1.99 1.94 1i4pA1 GLU 71 HG2 0.01 0.23 -0.02 -0.04 2.34 2.52 1i4pA1 GLU 71 HG3 -0.02 -0.06 -0.03 -0.04 2.34 2.19 1i4pA1 ASP 72 H 0.02 0.07 -0.13 -0.55 8.40 7.81 1i4pA1 ASP 72 HA 0.01 0.14 0.44 -0.75 4.63 4.46 1i4pA1 ASP 72 HB2 0.01 -0.05 0.06 -0.04 2.71 2.69 1i4pA1 ASP 72 HB3 -0.00 0.08 -0.03 -0.04 2.70 2.71 1i4pA1 LEU 73 H 0.04 0.06 -0.20 -0.55 8.37 7.72 1i4pA1 LEU 73 HA 0.08 0.09 0.38 -0.75 4.35 4.14 1i4pA1 LEU 73 HB2 0.07 0.00 0.12 -0.04 1.64 1.79 1i4pA1 LEU 73 HB3 0.13 0.07 -0.05 -0.04 1.64 1.75 1i4pA1 LEU 73 HG 0.05 -0.06 0.04 -0.04 1.64 1.62 1i4pA1 LEU 73 HD13 0.03 -0.01 0.08 -0.04 0.93 0.99 1i4pA1 LEU 73 HD23 0.13 0.03 0.01 -0.04 0.89 1.02 1i4pA1 ALA 74 H 0.08 0.27 -0.24 -0.55 8.40 7.96 1i4pA1 ALA 74 HA 0.12 0.04 0.32 -0.75 4.34 4.05 1i4pA1 ALA 74 HB3 0.07 0.06 -0.01 -0.04 1.41 1.49 1i4pA1 LYS 75 H 0.04 0.41 -0.23 -0.55 8.42 8.08 1i4pA1 LYS 75 HA 0.02 0.04 0.41 -0.75 4.32 4.03 1i4pA1 LYS 75 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 1i4pA1 LYS 75 HB3 0.00 0.08 0.16 -0.04 1.79 2.00 1i4pA1 LYS 75 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1i4pA1 LYS 75 HG3 -0.01 0.01 -0.20 -0.04 1.46 1.22 1i4pA1 LYS 75 HD2 0.00 -0.01 0.10 -0.04 1.69 1.74 1i4pA1 LYS 75 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1i4pA1 LYS 75 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1i4pA1 LYS 75 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1i4pA1 LYS 76 H -0.01 0.43 -0.19 -0.55 8.42 8.10 1i4pA1 LYS 76 HA -0.11 0.02 0.39 -0.75 4.32 3.87 1i4pA1 LYS 76 HB2 -0.11 -0.00 0.09 -0.04 1.87 1.80 1i4pA1 LYS 76 HB3 -0.18 0.12 0.15 -0.04 1.79 1.84 1i4pA1 LYS 76 HG2 -0.69 0.00 -0.23 -0.04 1.46 0.50 1i4pA1 LYS 76 HG3 -0.25 -0.03 0.02 -0.04 1.46 1.16 1i4pA1 LYS 76 HD2 -0.15 -0.03 -0.03 -0.04 1.69 1.44 1i4pA1 LYS 76 HD3 -0.34 0.01 -0.03 -0.04 1.68 1.28 1i4pA1 LYS 76 HE2 -0.52 -0.01 -0.06 -0.04 2.99 2.36 1i4pA1 LYS 76 HE3 -0.20 -0.01 -0.02 -0.04 2.99 2.72 1i4pA1 TYR 77 H 0.12 0.40 -0.23 -0.55 8.29 8.03 1i4pA1 TYR 77 HA 0.04 0.12 0.76 -0.75 4.56 4.73 1i4pA1 TYR 77 HB2 0.06 0.09 -0.01 -0.04 3.06 3.16 1i4pA1 TYR 77 HB3 0.10 -0.03 -0.03 -0.04 2.98 2.97 1i4pA1 TYR 77 HD2 0.03 0.09 -0.08 -0.04 7.15 7.15 1i4pA1 TYR 77 HE2 0.01 -0.08 -0.07 -0.04 6.85 6.66 1i4pA1 LYS 78 H 0.08 0.35 -0.24 -0.55 8.42 8.06 1i4pA1 LYS 78 HA 0.04 -0.04 0.35 -0.75 4.32 3.91 1i4pA1 LYS 78 HB2 0.03 0.15 0.15 -0.04 1.87 2.16 1i4pA1 LYS 78 HB3 0.02 0.03 0.11 -0.04 1.79 1.91 1i4pA1 LYS 78 HG2 0.00 0.01 -0.24 -0.04 1.46 1.19 1i4pA1 LYS 78 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.34 1i4pA1 LYS 78 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1i4pA1 LYS 78 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1i4pA1 LYS 78 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1i4pA1 LYS 78 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1i4pA1 ASP 79 H 0.03 0.15 -0.25 -0.55 8.40 7.79 1i4pA1 ASP 79 HA 0.03 0.27 0.97 -0.75 4.63 5.15 1i4pA1 ASP 79 HB2 0.01 -0.01 0.03 -0.04 2.71 2.71 1i4pA1 ASP 79 HB3 0.02 -0.02 0.17 -0.04 2.70 2.82 1i4pA1 GLU 80 H 0.11 0.46 -0.27 -0.55 8.60 8.35 1i4pA1 GLU 80 HA 0.07 0.09 0.76 -0.75 4.29 4.45 1i4pA1 GLU 80 HB2 0.20 0.07 0.06 -0.04 2.09 2.38 1i4pA1 GLU 80 HB3 0.13 -0.05 -0.04 -0.04 1.99 1.99 1i4pA1 GLU 80 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.24 1i4pA1 GLU 80 HG3 -0.06 0.04 0.04 -0.04 2.34 2.33 1i4pA1 VAL 81 H 0.09 0.09 0.17 -0.55 8.24 8.04 1i4pA1 VAL 81 HA 0.10 0.29 0.54 -0.75 4.13 4.30 1i4pA1 VAL 81 HB 0.11 -0.14 0.21 -0.04 2.12 2.25 1i4pA1 VAL 81 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 1i4pA1 VAL 81 HG23 0.06 0.02 -0.02 -0.04 0.95 0.98 1i4pA1 VAL 82 H 0.10 0.82 0.28 -0.55 8.24 8.88 1i4pA1 VAL 82 HA 0.11 0.05 1.20 -0.75 4.13 4.73 1i4pA1 VAL 82 HB -0.01 0.04 0.06 -0.04 2.12 2.17 1i4pA1 VAL 82 HG13 0.20 -0.00 -0.42 -0.04 0.97 0.70 1i4pA1 VAL 82 HG23 -0.05 0.03 -0.23 -0.04 0.95 0.66 1i4pA1 ASP 83 H 0.02 0.73 0.36 -0.55 8.40 8.97 1i4pA1 ASP 83 HA 0.01 0.08 0.93 -0.75 4.63 4.91 1i4pA1 ASP 83 HB2 0.06 0.03 0.10 -0.04 2.71 2.86 1i4pA1 ASP 83 HB3 0.09 0.06 0.12 -0.04 2.70 2.93 1i4pA1 VAL 84 H -0.01 0.64 0.32 -0.55 8.24 8.64 1i4pA1 VAL 84 HA -0.07 0.39 1.09 -0.75 4.13 4.79 1i4pA1 VAL 84 HB -0.12 -0.10 -0.13 -0.04 2.12 1.73 1i4pA1 VAL 84 HG13 -0.14 0.02 -0.32 -0.04 0.97 0.49 1i4pA1 VAL 84 HG23 -0.39 -0.01 -0.41 -0.04 0.95 0.10 1i4pA1 TYR 85 H 0.03 0.53 0.20 -0.55 8.29 8.49 1i4pA1 TYR 85 HA 0.03 0.40 0.70 -0.75 4.56 4.94 1i4pA1 TYR 85 HB2 0.00 0.03 -0.11 -0.04 3.06 2.94 1i4pA1 TYR 85 HB3 -0.03 -0.13 0.11 -0.04 2.98 2.89 1i4pA1 TYR 85 HD2 -0.01 -0.05 -0.17 -0.04 7.15 6.88 1i4pA1 TYR 85 HE2 -0.22 -0.00 -0.05 -0.04 6.85 6.54 1i4pA1 GLY 86 H -0.24 0.48 0.28 -0.55 8.43 8.40 1i4pA1 GLY 86 HA2 0.03 0.04 0.45 -0.51 4.01 4.02 1i4pA1 GLY 86 HA3 -0.03 0.09 0.29 -0.51 4.01 3.85 1i4pA1 SER 87 H 0.02 0.14 0.17 -0.55 8.46 8.25 1i4pA1 SER 87 HA -0.02 0.13 0.73 -0.75 4.49 4.57 1i4pA1 SER 87 HB2 -0.01 0.01 0.14 -0.04 3.95 4.06 1i4pA1 SER 87 HB3 0.12 -0.11 0.18 -0.04 3.93 4.09 1i4pA1 ASN 88 H -0.14 0.12 0.10 -0.55 8.53 8.07 1i4pA1 ASN 88 HA -0.01 0.32 1.04 -0.75 4.76 5.35 1i4pA1 ASN 88 HB2 -0.42 0.03 0.01 -0.04 2.88 2.46 1i4pA1 ASN 88 HB3 -0.29 -0.06 -0.16 -0.04 2.79 2.23 1i4pA1 ASN 88 HD21 0.04 -0.01 -0.17 -0.04 7.03 6.85 1i4pA1 ASN 88 HD22 -0.56 0.02 -0.21 -0.04 7.74 6.94 1i4pA1 TYR 89 H -0.40 0.56 0.32 -0.55 8.29 8.21 1i4pA1 TYR 89 HA 0.17 0.16 0.77 -0.75 4.56 4.90 1i4pA1 TYR 89 HB2 0.09 -0.13 0.05 -0.04 3.06 3.02 1i4pA1 TYR 89 HB3 0.09 0.09 -0.24 -0.04 2.98 2.88 1i4pA1 TYR 89 HD2 0.00 0.08 -0.28 -0.04 7.15 6.90 1i4pA1 TYR 89 HE2 -0.18 0.09 -0.37 -0.04 6.85 6.35 1i4pA1 TYR 90 H 0.36 0.02 0.18 -0.55 8.29 8.31 1i4pA1 TYR 90 HA -0.08 0.24 1.06 -0.75 4.56 5.03 1i4pA1 TYR 90 HB2 0.07 -0.04 0.09 -0.04 3.06 3.15 1i4pA1 TYR 90 HB3 0.03 0.05 0.08 -0.04 2.98 3.09 1i4pA1 TYR 90 HD2 0.13 0.03 0.04 -0.04 7.15 7.31 1i4pA1 TYR 90 HE2 0.21 0.06 -0.13 -0.04 6.85 6.95 1i4pA1 VAL 91 H 0.25 -0.02 0.15 -0.55 8.24 8.07 1i4pA1 VAL 91 HA 0.09 0.09 0.52 -0.75 4.13 4.07 1i4pA1 VAL 91 HB 0.10 -0.08 0.17 -0.04 2.12 2.27 1i4pA1 VAL 91 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 1i4pA1 VAL 91 HG23 0.07 0.02 0.09 -0.04 0.95 1.08 1i4pA1 ASN 92 H -0.01 0.17 0.21 -0.55 8.53 8.35 1i4pA1 ASN 92 HA -0.37 0.05 0.27 -0.75 4.76 3.96 1i4pA1 ASN 92 HB2 -0.03 0.12 -0.02 -0.04 2.88 2.91 1i4pA1 ASN 92 HB3 -0.13 -0.00 0.20 -0.04 2.79 2.81 1i4pA1 ASN 92 HD21 0.06 0.03 -0.03 -0.04 7.03 7.05 1i4pA1 ASN 92 HD22 0.03 -0.05 -0.05 -0.04 7.74 7.63 1i4pA1 CYS 93 H -0.15 0.32 -0.16 -0.55 8.50 7.97 1i4pA1 CYS 93 HA -0.16 0.07 0.57 -0.75 4.58 4.30 1i4pA1 CYS 93 HB2 -0.38 -0.02 -0.19 -0.04 2.97 2.34 1i4pA1 CYS 93 HB3 -0.08 0.14 0.15 -0.04 2.97 3.13 1i4pA1 TYR 94 H -0.09 0.18 0.03 -0.55 8.29 7.86 1i4pA1 TYR 94 HA 0.07 0.19 0.93 -0.75 4.56 4.99 1i4pA1 TYR 94 HB2 0.18 -0.05 0.01 -0.04 3.06 3.16 1i4pA1 TYR 94 HB3 0.11 0.13 -0.04 -0.04 2.98 3.15 1i4pA1 TYR 94 HD2 0.10 0.02 -0.08 -0.04 7.15 7.14 1i4pA1 TYR 94 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.83 1i4pA1 PHE 95 H 0.15 0.22 0.10 -0.55 8.34 8.26 1i4pA1 PHE 95 HA -0.54 0.13 0.71 -0.75 4.62 4.17 1i4pA1 PHE 95 HB2 -0.13 0.08 -0.05 -0.04 3.15 3.01 1i4pA1 PHE 95 HB3 -0.22 -0.17 0.08 -0.04 3.06 2.71 1i4pA1 PHE 95 HD2 -0.11 -0.01 -0.23 -0.04 7.28 6.89 1i4pA1 PHE 95 HE2 -0.10 -0.01 -0.25 -0.04 7.38 6.98 1i4pA1 PHE 95 HZ -0.09 -0.03 -0.22 -0.04 7.32 6.94 1i4pA1 SER 96 H -0.16 0.09 0.01 -0.55 8.46 7.85 1i4pA1 SER 96 HA -0.13 -0.09 0.27 -0.75 4.49 3.78 1i4pA1 SER 96 HB2 -0.03 -0.31 -1.56 -0.04 3.95 2.00 1i4pA1 SER 96 HB3 -0.05 0.11 -0.23 -0.04 3.93 3.72 1i4pA1 SER 97 H 0.03 0.06 0.06 -0.55 8.46 8.05 1i4pA1 SER 97 HA 0.22 0.28 0.63 -0.75 4.49 4.86 1i4pA1 SER 97 HB2 0.09 -0.07 0.11 -0.04 3.95 4.04 1i4pA1 SER 97 HB3 0.11 0.07 0.19 -0.04 3.93 4.26 1i4pA1 LYS 98 H 0.02 -0.07 -0.68 -0.55 8.42 7.14 1i4pA1 LYS 98 HA 0.03 0.11 0.13 -0.75 4.32 3.84 1i4pA1 LYS 98 HB2 0.03 0.24 0.51 -0.04 1.87 2.61 1i4pA1 LYS 98 HB3 0.02 -0.09 0.05 -0.04 1.79 1.74 1i4pA1 LYS 98 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.39 1i4pA1 LYS 98 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 1i4pA1 LYS 98 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1i4pA1 LYS 98 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1i4pA1 LYS 98 HE2 0.02 0.07 0.05 -0.04 2.99 3.09 1i4pA1 LYS 98 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1i4pA1 ASP 99 H 0.01 -0.25 0.02 -0.55 8.40 7.64 1i4pA1 ASP 99 HA -0.01 0.20 0.66 -0.75 4.63 4.73 1i4pA1 ASP 99 HB2 0.00 0.10 -0.23 -0.04 2.71 2.54 1i4pA1 ASP 99 HB3 0.00 -0.06 -0.06 -0.04 2.70 2.54 1i4pA1 ASN 100 H 0.01 -0.01 0.07 -0.55 8.53 8.05 1i4pA1 ASN 100 HA 0.02 0.01 0.26 -0.75 4.76 4.29 1i4pA1 ASN 100 HB2 -0.04 -0.02 -0.20 -0.04 2.88 2.58 1i4pA1 ASN 100 HB3 -0.02 0.20 0.30 -0.04 2.79 3.23 1i4pA1 ASN 100 HD21 0.07 0.11 -0.02 -0.04 7.03 7.16 1i4pA1 ASN 100 HD22 0.10 0.07 0.05 -0.04 7.74 7.93 1i4pA1 GLY 106 HA2 -0.02 -0.08 0.16 -0.51 4.01 3.55 1i4pA1 GLY 106 HA3 -0.03 -0.04 0.20 -0.51 4.01 3.63 1i4pA1 GLY 107 H 0.00 0.09 0.02 -0.55 8.43 8.00 1i4pA1 GLY 107 HA2 0.00 0.04 0.41 -0.51 4.01 3.95 1i4pA1 GLY 107 HA3 0.07 0.28 0.45 -0.51 4.01 4.31 1i4pA1 LYS 108 H 0.06 0.27 0.30 -0.55 8.42 8.50 1i4pA1 LYS 108 HA -0.06 0.16 0.91 -0.75 4.32 4.57 1i4pA1 LYS 108 HB2 -0.25 -0.01 0.03 -0.04 1.87 1.60 1i4pA1 LYS 108 HB3 -0.69 -0.03 -0.01 -0.04 1.79 1.01 1i4pA1 LYS 108 HG2 -0.46 0.02 -0.06 -0.04 1.46 0.91 1i4pA1 LYS 108 HG3 -0.27 0.10 -0.36 -0.04 1.46 0.89 1i4pA1 LYS 108 HD2 -0.54 -0.01 -0.06 -0.04 1.69 1.04 1i4pA1 LYS 108 HD3 -2.02 -0.09 -0.07 -0.04 1.68 -0.54 1i4pA1 LYS 108 HE2 -0.38 -0.07 -0.00 -0.04 2.99 2.50 1i4pA1 LYS 108 HE3 -0.43 -0.02 -0.00 -0.04 2.99 2.49 1i4pA1 THR 109 H -0.07 0.47 0.31 -0.55 8.28 8.44 1i4pA1 THR 109 HA -0.39 0.20 0.82 -0.75 4.39 4.26 1i4pA1 THR 109 HB -0.46 0.02 -0.25 -0.04 4.32 3.59 1i4pA1 THR 109 HG23 -0.91 0.01 -0.17 -0.04 1.22 0.11 1i4pA1 CYS 110 H -0.71 0.51 0.32 -0.55 8.50 8.08 1i4pA1 CYS 110 HA -0.34 0.26 1.08 -0.75 4.58 4.82 1i4pA1 CYS 110 HB2 -1.53 0.01 0.05 -0.04 2.97 1.46 1i4pA1 CYS 110 HB3 -0.57 0.04 0.09 -0.04 2.97 2.49 1i4pA1 MET 111 H -0.28 0.56 0.41 -0.55 8.47 8.61 1i4pA1 MET 111 HA 0.11 0.12 0.50 -0.75 4.52 4.50 1i4pA1 MET 111 HB2 0.00 0.00 -0.02 -0.04 2.15 2.10 1i4pA1 MET 111 HB3 -0.13 0.04 -0.34 -0.04 2.03 1.56 1i4pA1 MET 111 HG2 -0.14 -0.00 -0.39 -0.04 2.63 2.05 1i4pA1 MET 111 HG3 -0.08 0.03 -0.46 -0.04 2.56 2.02 1i4pA1 MET 111 HE3 -0.05 0.05 -0.37 -0.04 2.10 1.68 1i4pA1 TYR 112 H 0.19 0.27 0.14 -0.55 8.29 8.34 1i4pA1 TYR 112 HA -0.01 0.16 0.98 -0.75 4.56 4.94 1i4pA1 TYR 112 HB2 0.09 0.04 -0.00 -0.04 3.06 3.15 1i4pA1 TYR 112 HB3 0.01 -0.05 -0.11 -0.04 2.98 2.79 1i4pA1 TYR 112 HD2 0.00 0.03 -0.13 -0.04 7.15 7.01 1i4pA1 TYR 112 HE2 -0.12 -0.01 -0.07 -0.04 6.85 6.61 1i4pA1 GLY 113 H 0.06 0.48 0.16 -0.55 8.43 8.59 1i4pA1 GLY 113 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 1i4pA1 GLY 113 HA3 0.02 0.04 0.45 -0.51 4.01 4.00 1i4pA1 GLY 114 H -0.05 0.04 0.23 -0.55 8.43 8.10 1i4pA1 GLY 114 HA2 -0.05 -0.04 0.42 -0.51 4.01 3.83 1i4pA1 GLY 114 HA3 -0.04 0.13 0.35 -0.51 4.01 3.93 1i4pA1 ILE 115 H -0.17 0.05 -0.22 -0.55 8.25 7.36 1i4pA1 ILE 115 HA -0.14 0.40 1.24 -0.75 4.18 4.93 1i4pA1 ILE 115 HB -0.29 0.02 -0.08 -0.04 1.89 1.49 1i4pA1 ILE 115 HG12 -0.31 -0.11 -0.10 -0.04 1.49 0.92 1i4pA1 ILE 115 HG13 -1.00 -0.00 -0.13 -0.04 1.21 0.04 1i4pA1 ILE 115 HG23 -0.18 0.04 -0.27 -0.04 0.93 0.48 1i4pA1 ILE 115 HD13 -0.17 0.01 -0.15 -0.04 0.88 0.52 1i4pA1 THR 116 H -0.09 0.54 0.31 -0.55 8.28 8.49 1i4pA1 THR 116 HA -0.02 0.12 0.75 -0.75 4.39 4.49 1i4pA1 THR 116 HB -0.02 0.12 0.04 -0.04 4.32 4.43 1i4pA1 THR 116 HG23 -0.03 0.00 -0.19 -0.04 1.22 0.96 1i4pA1 LYS 117 H 0.14 0.12 0.12 -0.55 8.42 8.25 1i4pA1 LYS 117 HA 0.13 0.11 0.50 -0.75 4.32 4.32 1i4pA1 LYS 117 HB2 0.03 0.03 0.07 -0.04 1.87 1.96 1i4pA1 LYS 117 HB3 0.05 -0.01 0.08 -0.04 1.79 1.88 1i4pA1 LYS 117 HG2 0.13 0.04 0.02 -0.04 1.46 1.60 1i4pA1 LYS 117 HG3 0.28 -0.06 0.06 -0.04 1.46 1.69 1i4pA1 LYS 117 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1i4pA1 LYS 117 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1i4pA1 LYS 117 HE2 -0.14 0.05 -0.02 -0.04 2.99 2.84 1i4pA1 LYS 117 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 1i4pA1 HIS 118 H 0.16 0.51 0.38 -0.55 8.41 8.92 1i4pA1 HIS 118 HA -0.02 0.09 0.53 -0.75 4.63 4.48 1i4pA1 HIS 118 HB2 0.06 -0.07 -0.04 -0.04 3.26 3.17 1i4pA1 HIS 118 HB3 0.04 0.09 0.13 -0.04 3.20 3.42 1i4pA1 HIS 118 HD2 0.05 0.00 -0.06 -0.04 6.97 6.92 1i4pA1 HIS 118 HE1 0.13 0.02 -0.05 -0.04 7.75 7.81 1i4pA1 GLU 119 H 0.03 0.11 0.08 -0.55 8.60 8.27 1i4pA1 GLU 119 HA -0.31 0.00 0.43 -0.75 4.29 3.66 1i4pA1 GLU 119 HB2 0.02 -0.01 0.17 -0.04 2.09 2.23 1i4pA1 GLU 119 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.95 1i4pA1 GLU 119 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 1i4pA1 GLU 119 HG3 -0.04 0.00 0.04 -0.04 2.34 2.30 1i4pA1 GLY 120 H -0.17 0.12 0.21 -0.55 8.43 8.05 1i4pA1 GLY 120 HA2 -0.11 0.01 0.38 -0.51 4.01 3.79 1i4pA1 GLY 120 HA3 -0.10 0.10 0.46 -0.51 4.01 3.96 1i4pA1 ASN 121 H -0.33 0.38 -0.28 -0.55 8.53 7.75 1i4pA1 ASN 121 HA -0.26 0.18 0.95 -0.75 4.76 4.88 1i4pA1 ASN 121 HB2 -0.21 0.12 -0.12 -0.04 2.88 2.63 1i4pA1 ASN 121 HB3 -0.46 0.12 0.10 -0.04 2.79 2.51 1i4pA1 ASN 121 HD21 -0.10 0.22 0.12 -0.04 7.03 7.22 1i4pA1 ASN 121 HD22 -0.20 0.08 0.06 -0.04 7.74 7.64 1i4pA1 HIS 122 H -0.20 0.10 -0.15 -0.55 8.41 7.62 1i4pA1 HIS 122 HA -0.21 0.30 1.06 -0.75 4.63 5.02 1i4pA1 HIS 122 HB2 -0.06 -0.06 0.01 -0.04 3.26 3.11 1i4pA1 HIS 122 HB3 0.01 0.05 0.12 -0.04 3.20 3.34 1i4pA1 HIS 122 HD2 -0.12 -0.04 -0.04 -0.04 6.97 6.73 1i4pA1 HIS 122 HE1 0.06 -0.09 -0.11 -0.04 7.75 7.57 1i4pA1 PHE 123 H 0.22 0.29 0.12 -0.55 8.34 8.42 1i4pA1 PHE 123 HA 0.03 0.09 0.62 -0.75 4.62 4.61 1i4pA1 PHE 123 HB2 0.03 0.15 0.05 -0.04 3.15 3.35 1i4pA1 PHE 123 HB3 0.02 -0.11 -0.05 -0.04 3.06 2.89 1i4pA1 PHE 123 HD2 0.04 0.07 -0.06 -0.04 7.28 7.29 1i4pA1 PHE 123 HE2 0.02 0.02 -0.29 -0.04 7.38 7.09 1i4pA1 PHE 123 HZ 0.01 -0.01 -0.15 -0.04 7.32 7.13 1i4pA1 ASP 124 H 0.11 0.18 0.18 -0.55 8.40 8.32 1i4pA1 ASP 124 HA 0.05 0.10 0.36 -0.75 4.63 4.39 1i4pA1 ASP 124 HB2 0.08 -0.07 0.15 -0.04 2.71 2.83 1i4pA1 ASP 124 HB3 0.05 0.05 0.00 -0.04 2.70 2.76 1i4pA1 ASN 125 H 0.11 0.04 -0.20 -0.55 8.53 7.94 1i4pA1 ASN 125 HA 0.04 0.19 0.59 -0.75 4.76 4.83 1i4pA1 ASN 125 HB2 0.05 -0.05 0.07 -0.04 2.88 2.90 1i4pA1 ASN 125 HB3 0.02 0.00 0.08 -0.04 2.79 2.86 1i4pA1 ASN 125 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1i4pA1 ASN 125 HD22 0.01 0.00 0.06 -0.04 7.74 7.77 1i4pA1 GLY 126 H 0.11 0.71 -0.55 -0.55 8.43 8.16 1i4pA1 GLY 126 HA2 0.09 0.05 0.32 -0.51 4.01 3.96 1i4pA1 GLY 126 HA3 0.05 0.02 0.31 -0.51 4.01 3.88 1i4pA1 ASN 127 H 0.06 -0.13 -0.60 -0.55 8.53 7.31 1i4pA1 ASN 127 HA -0.00 0.14 0.54 -0.75 4.76 4.68 1i4pA1 ASN 127 HB2 -0.12 -0.04 -0.11 -0.04 2.88 2.58 1i4pA1 ASN 127 HB3 -0.07 -0.01 0.11 -0.04 2.79 2.78 1i4pA1 ASN 127 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.98 1i4pA1 ASN 127 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 1i4pA1 LEU 128 H -0.06 0.13 0.12 -0.55 8.37 8.02 1i4pA1 LEU 128 HA -0.01 0.20 0.80 -0.75 4.35 4.60 1i4pA1 LEU 128 HB2 -0.04 -0.02 -0.04 -0.04 1.64 1.50 1i4pA1 LEU 128 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.45 1i4pA1 LEU 128 HG 0.00 -0.00 -0.10 -0.04 1.64 1.50 1i4pA1 LEU 128 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 1i4pA1 LEU 128 HD23 0.04 0.02 -0.25 -0.04 0.89 0.65 1i4pA1 GLN 129 H -0.06 0.79 0.31 -0.55 8.47 8.96 1i4pA1 GLN 129 HA -0.26 0.11 0.81 -0.75 4.36 4.26 1i4pA1 GLN 129 HB2 -0.54 -0.05 -0.08 -0.04 2.15 1.44 1i4pA1 GLN 129 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 1i4pA1 GLN 129 HG2 0.08 -0.15 -0.45 -0.04 2.40 1.83 1i4pA1 GLN 129 HG3 -0.04 0.18 -0.41 -0.04 2.39 2.08 1i4pA1 GLN 129 HE21 -0.08 -0.06 0.09 -0.04 6.97 6.88 1i4pA1 GLN 129 HE22 -0.06 0.45 0.11 -0.04 7.69 8.15 1i4pA1 ASN 130 H -0.10 0.15 0.16 -0.55 8.53 8.20 1i4pA1 ASN 130 HA -0.05 0.26 0.83 -0.75 4.76 5.03 1i4pA1 ASN 130 HB2 -0.07 -0.01 0.08 -0.04 2.88 2.84 1i4pA1 ASN 130 HB3 -0.06 -0.01 -0.05 -0.04 2.79 2.63 1i4pA1 ASN 130 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.89 1i4pA1 ASN 130 HD22 -0.06 -0.00 0.01 -0.04 7.74 7.65 1i4pA1 VAL 131 H -0.07 0.63 0.33 -0.55 8.24 8.58 1i4pA1 VAL 131 HA -0.07 0.24 0.94 -0.75 4.13 4.49 1i4pA1 VAL 131 HB -0.07 -0.10 0.05 -0.04 2.12 1.96 1i4pA1 VAL 131 HG13 -0.06 0.04 -0.17 -0.04 0.97 0.73 1i4pA1 VAL 131 HG23 -0.01 0.06 -0.21 -0.04 0.95 0.76 1i4pA1 LEU 132 H -0.11 0.21 0.12 -0.55 8.37 8.05 1i4pA1 LEU 132 HA -0.22 0.12 0.58 -0.75 4.35 4.07 1i4pA1 LEU 132 HB2 -0.11 -0.01 0.02 -0.04 1.64 1.50 1i4pA1 LEU 132 HB3 -0.12 0.01 0.12 -0.04 1.64 1.61 1i4pA1 LEU 132 HG -0.18 0.01 -0.33 -0.04 1.64 1.10 1i4pA1 LEU 132 HD13 -0.14 0.00 -0.18 -0.04 0.93 0.58 1i4pA1 LEU 132 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.68 1i4pA1 ILE 133 H -0.48 0.67 0.38 -0.55 8.25 8.27 1i4pA1 ILE 133 HA -0.33 0.22 0.97 -0.75 4.18 4.28 1i4pA1 ILE 133 HB -1.48 -0.08 0.18 -0.04 1.89 0.47 1i4pA1 ILE 133 HG12 -0.59 0.13 -0.04 -0.04 1.49 0.96 1i4pA1 ILE 133 HG13 -0.73 -0.06 -0.08 -0.04 1.21 0.30 1i4pA1 ILE 133 HG23 -0.32 -0.02 -0.20 -0.04 0.93 0.35 1i4pA1 ILE 133 HD13 -0.25 0.01 -0.21 -0.04 0.88 0.39 1i4pA1 ARG 134 H -0.19 0.60 0.33 -0.55 8.46 8.65 1i4pA1 ARG 134 HA -0.20 0.15 1.04 -0.75 4.34 4.57 1i4pA1 ARG 134 HB2 -0.02 0.04 0.22 -0.04 1.90 2.10 1i4pA1 ARG 134 HB3 -0.18 0.01 0.00 -0.04 1.80 1.59 1i4pA1 ARG 134 HG2 -0.14 0.02 -0.01 -0.04 1.67 1.50 1i4pA1 ARG 134 HG3 -0.11 -0.02 -0.09 -0.04 1.67 1.40 1i4pA1 ARG 134 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1i4pA1 ARG 134 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.09 1i4pA1 VAL 135 H -0.19 0.73 0.44 -0.55 8.24 8.67 1i4pA1 VAL 135 HA -0.12 0.15 1.11 -0.75 4.13 4.51 1i4pA1 VAL 135 HB -0.05 -0.08 0.18 -0.04 2.12 2.13 1i4pA1 VAL 135 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 1i4pA1 VAL 135 HG23 0.12 0.01 -0.14 -0.04 0.95 0.90 1i4pA1 TYR 136 H -0.08 0.77 0.44 -0.55 8.29 8.87 1i4pA1 TYR 136 HA -0.12 0.30 0.93 -0.75 4.56 4.91 1i4pA1 TYR 136 HB2 -0.47 0.02 0.19 -0.04 3.06 2.76 1i4pA1 TYR 136 HB3 -0.11 -0.14 -0.13 -0.04 2.98 2.55 1i4pA1 TYR 136 HD2 -0.30 0.05 -0.30 -0.04 7.15 6.56 1i4pA1 TYR 136 HE2 -0.13 0.02 -0.12 -0.04 6.85 6.59 1i4pA1 GLU 137 H 0.00 0.73 0.28 -0.55 8.60 9.07 1i4pA1 GLU 137 HA 0.02 0.22 0.91 -0.75 4.29 4.69 1i4pA1 GLU 137 HB2 0.02 0.05 0.15 -0.04 2.09 2.28 1i4pA1 GLU 137 HB3 0.09 0.01 -0.00 -0.04 1.99 2.04 1i4pA1 GLU 137 HG2 0.04 0.01 -0.07 -0.04 2.34 2.29 1i4pA1 GLU 137 HG3 -0.03 -0.07 -0.39 -0.04 2.34 1.81 1i4pA1 ASN 138 H 0.06 0.59 0.31 -0.55 8.53 8.94 1i4pA1 ASN 138 HA 0.05 -0.01 0.40 -0.75 4.76 4.44 1i4pA1 ASN 138 HB2 0.04 0.21 0.01 -0.04 2.88 3.10 1i4pA1 ASN 138 HB3 0.04 0.04 0.21 -0.04 2.79 3.04 1i4pA1 ASN 138 HD21 0.05 -0.02 -0.08 -0.04 7.03 6.93 1i4pA1 ASN 138 HD22 0.04 0.11 -0.09 -0.04 7.74 7.76 1i4pA1 LYS 139 H 0.10 0.08 -0.21 -0.55 8.42 7.83 1i4pA1 LYS 139 HA 0.15 -0.02 0.18 -0.75 4.32 3.87 1i4pA1 LYS 139 HB2 0.05 0.27 0.05 -0.04 1.87 2.20 1i4pA1 LYS 139 HB3 0.06 -0.01 0.17 -0.04 1.79 1.96 1i4pA1 LYS 139 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.38 1i4pA1 LYS 139 HG3 0.04 -0.09 -0.34 -0.04 1.46 1.02 1i4pA1 LYS 139 HD2 0.02 0.04 -0.06 -0.04 1.69 1.65 1i4pA1 LYS 139 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1i4pA1 LYS 139 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1i4pA1 LYS 139 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1i4pA1 ARG 140 H 0.09 0.12 -0.45 -0.55 8.46 7.67 1i4pA1 ARG 140 HA 0.06 0.19 0.95 -0.75 4.34 4.78 1i4pA1 ARG 140 HB2 0.02 0.17 0.08 -0.04 1.90 2.12 1i4pA1 ARG 140 HB3 -0.02 0.01 -0.11 -0.04 1.80 1.64 1i4pA1 ARG 140 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.63 1i4pA1 ARG 140 HG3 0.03 0.09 -0.27 -0.04 1.67 1.48 1i4pA1 ARG 140 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1i4pA1 ARG 140 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1i4pA1 ASN 141 H -0.13 0.19 0.06 -0.55 8.53 8.11 1i4pA1 ASN 141 HA -0.77 0.26 0.64 -0.75 4.76 4.14 1i4pA1 ASN 141 HB2 -0.66 -0.03 0.07 -0.04 2.88 2.21 1i4pA1 ASN 141 HB3 -0.24 -0.00 0.19 -0.04 2.79 2.69 1i4pA1 ASN 141 HD21 -0.20 -0.02 -0.08 -0.04 7.03 6.68 1i4pA1 ASN 141 HD22 -0.18 -0.01 -0.03 -0.04 7.74 7.48 1i4pA1 THR 142 H -0.19 0.29 0.42 -0.55 8.28 8.26 1i4pA1 THR 142 HA -0.07 0.10 0.60 -0.75 4.39 4.27 1i4pA1 THR 142 HB -0.02 -0.01 -0.00 -0.04 4.32 4.25 1i4pA1 THR 142 HG23 -0.02 0.04 0.02 -0.04 1.22 1.21 1i4pA1 ILE 143 H -0.10 0.24 0.21 -0.55 8.25 8.06 1i4pA1 ILE 143 HA -0.02 0.21 0.72 -0.75 4.18 4.34 1i4pA1 ILE 143 HB 0.08 0.01 0.07 -0.04 1.89 2.01 1i4pA1 ILE 143 HG12 0.04 -0.07 -0.04 -0.04 1.49 1.38 1i4pA1 ILE 143 HG13 0.15 -0.02 -0.33 -0.04 1.21 0.97 1i4pA1 ILE 143 HG23 0.02 0.01 -0.24 -0.04 0.93 0.67 1i4pA1 ILE 143 HD13 0.16 0.01 -0.13 -0.04 0.88 0.88 1i4pA1 SER 144 H 0.02 0.30 0.19 -0.55 8.46 8.43 1i4pA1 SER 144 HA -0.10 0.29 0.93 -0.75 4.49 4.85 1i4pA1 SER 144 HB2 -0.07 -0.02 0.04 -0.04 3.95 3.85 1i4pA1 SER 144 HB3 -0.13 0.02 -0.00 -0.04 3.93 3.77 1i4pA1 PHE 145 H -0.48 0.54 0.36 -0.55 8.34 8.20 1i4pA1 PHE 145 HA -0.18 0.14 0.80 -0.75 4.62 4.63 1i4pA1 PHE 145 HB2 -0.59 0.03 0.11 -0.04 3.15 2.66 1i4pA1 PHE 145 HB3 -0.36 0.03 -0.17 -0.04 3.06 2.52 1i4pA1 PHE 145 HD2 -0.45 0.04 -0.24 -0.04 7.28 6.59 1i4pA1 PHE 145 HE2 -0.14 0.00 -0.11 -0.04 7.38 7.09 1i4pA1 PHE 145 HZ -0.02 0.04 0.00 -0.04 7.32 7.31 1i4pA1 GLU 146 H -0.04 0.17 0.18 -0.55 8.60 8.36 1i4pA1 GLU 146 HA -0.24 0.37 1.08 -0.75 4.29 4.75 1i4pA1 GLU 146 HB2 -0.05 -0.03 0.05 -0.04 2.09 2.02 1i4pA1 GLU 146 HB3 -0.07 0.04 -0.08 -0.04 1.99 1.83 1i4pA1 GLU 146 HG2 -0.11 0.01 -0.35 -0.04 2.34 1.85 1i4pA1 GLU 146 HG3 -0.10 -0.07 -0.26 -0.04 2.34 1.86 1i4pA1 VAL 147 H -0.12 0.51 0.35 -0.55 8.24 8.43 1i4pA1 VAL 147 HA 0.02 0.17 0.82 -0.75 4.13 4.38 1i4pA1 VAL 147 HB 0.02 -0.01 0.08 -0.04 2.12 2.16 1i4pA1 VAL 147 HG13 0.09 0.00 -0.26 -0.04 0.97 0.76 1i4pA1 VAL 147 HG23 -0.06 0.04 -0.08 -0.04 0.95 0.81 1i4pA1 GLN 148 H -0.01 0.18 0.16 -0.55 8.47 8.26 1i4pA1 GLN 148 HA -0.03 0.43 1.19 -0.75 4.36 5.20 1i4pA1 GLN 148 HB2 -0.00 -0.03 -0.07 -0.04 2.15 2.01 1i4pA1 GLN 148 HB3 -0.02 -0.01 -0.10 -0.04 2.02 1.85 1i4pA1 GLN 148 HG2 -0.03 0.02 -0.29 -0.04 2.40 2.06 1i4pA1 GLN 148 HG3 -0.02 -0.14 -0.72 -0.04 2.39 1.47 1i4pA1 GLN 148 HE21 0.02 0.02 -0.06 -0.04 6.97 6.91 1i4pA1 GLN 148 HE22 0.02 0.01 -0.11 -0.04 7.69 7.57 1i4pA1 THR 149 H -0.00 0.57 0.31 -0.55 8.28 8.61 1i4pA1 THR 149 HA -0.01 0.13 0.67 -0.75 4.39 4.43 1i4pA1 THR 149 HB -0.03 0.09 -0.18 -0.04 4.32 4.15 1i4pA1 THR 149 HG23 0.08 0.04 -0.09 -0.04 1.22 1.21 1i4pA1 ASP 150 H 0.08 0.18 0.14 -0.55 8.40 8.25 1i4pA1 ASP 150 HA 0.22 0.20 0.79 -0.75 4.63 5.09 1i4pA1 ASP 150 HB2 0.09 0.06 0.13 -0.04 2.71 2.95 1i4pA1 ASP 150 HB3 0.07 0.00 0.02 -0.04 2.70 2.75 1i4pA1 LYS 151 H 0.15 -0.00 -0.20 -0.55 8.42 7.81 1i4pA1 LYS 151 HA 0.03 0.43 1.01 -0.75 4.32 5.03 1i4pA1 LYS 151 HB2 0.03 -0.11 -0.10 -0.04 1.87 1.65 1i4pA1 LYS 151 HB3 -0.04 0.15 -0.13 -0.04 1.79 1.74 1i4pA1 LYS 151 HG2 0.09 0.12 -0.08 -0.04 1.46 1.55 1i4pA1 LYS 151 HG3 0.12 -0.17 -0.09 -0.04 1.46 1.28 1i4pA1 LYS 151 HD2 -0.00 -0.11 -0.01 -0.04 1.69 1.53 1i4pA1 LYS 151 HD3 -0.00 0.13 0.00 -0.04 1.68 1.77 1i4pA1 LYS 151 HE2 0.05 0.02 -0.11 -0.04 2.99 2.91 1i4pA1 LYS 151 HE3 0.10 0.03 -0.06 -0.04 2.99 3.02 1i4pA1 LYS 152 H -0.29 0.61 0.16 -0.55 8.42 8.35 1i4pA1 LYS 152 HA -0.17 0.02 0.42 -0.75 4.32 3.83 1i4pA1 LYS 152 HB2 -0.26 0.04 0.05 -0.04 1.87 1.66 1i4pA1 LYS 152 HB3 -0.25 -0.05 -0.01 -0.04 1.79 1.44 1i4pA1 LYS 152 HG2 -1.83 -0.06 -0.26 -0.04 1.46 -0.72 1i4pA1 LYS 152 HG3 -0.60 0.06 -0.55 -0.04 1.46 0.32 1i4pA1 LYS 152 HD2 -0.37 -0.06 -0.08 -0.04 1.69 1.13 1i4pA1 LYS 152 HD3 -0.49 0.01 -0.23 -0.04 1.68 0.94 1i4pA1 LYS 152 HE2 -0.22 0.18 -0.03 -0.04 2.99 2.88 1i4pA1 LYS 152 HE3 -0.21 -0.03 -0.01 -0.04 2.99 2.71 1i4pA1 SER 153 H -0.11 0.21 -0.01 -0.55 8.46 8.00 1i4pA1 SER 153 HA -0.01 0.22 0.85 -0.75 4.49 4.80 1i4pA1 SER 153 HB2 -0.05 -0.00 -0.02 -0.04 3.95 3.84 1i4pA1 SER 153 HB3 -0.05 0.02 0.15 -0.04 3.93 4.01 1i4pA1 VAL 154 H 0.02 0.51 0.20 -0.55 8.24 8.42 1i4pA1 VAL 154 HA -0.01 0.19 0.90 -0.75 4.13 4.46 1i4pA1 VAL 154 HB 0.02 0.04 -0.16 -0.04 2.12 1.98 1i4pA1 VAL 154 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 1i4pA1 VAL 154 HG23 -0.04 0.06 -0.05 -0.04 0.95 0.87 1i4pA1 THR 155 H -0.02 0.14 0.11 -0.55 8.28 7.96 1i4pA1 THR 155 HA -0.02 0.28 0.62 -0.75 4.39 4.51 1i4pA1 THR 155 HB -0.05 -0.07 0.12 -0.04 4.32 4.27 1i4pA1 THR 155 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.04 1i4pA1 ALA 156 H -0.03 0.73 0.25 -0.55 8.40 8.80 1i4pA1 ALA 156 HA 0.02 0.07 0.34 -0.75 4.34 4.01 1i4pA1 ALA 156 HB3 -0.24 0.02 -0.02 -0.04 1.41 1.13 1i4pA1 GLN 157 H -0.07 0.11 -0.20 -0.55 8.47 7.76 1i4pA1 GLN 157 HA -0.31 0.09 0.38 -0.75 4.36 3.76 1i4pA1 GLN 157 HB2 -0.59 0.01 0.15 -0.04 2.15 1.67 1i4pA1 GLN 157 HB3 -0.22 0.01 0.13 -0.04 2.02 1.90 1i4pA1 GLN 157 HG2 -0.29 0.01 -0.15 -0.04 2.40 1.92 1i4pA1 GLN 157 HG3 -1.70 0.01 0.09 -0.04 2.39 0.75 1i4pA1 GLN 157 HE21 -0.04 0.51 0.12 -0.04 6.97 7.52 1i4pA1 GLN 157 HE22 -0.21 -0.18 0.15 -0.04 7.69 7.42 1i4pA1 GLU 158 H -0.04 0.13 -0.25 -0.55 8.60 7.89 1i4pA1 GLU 158 HA -0.01 0.07 0.33 -0.75 4.29 3.93 1i4pA1 GLU 158 HB2 -0.16 0.01 0.08 -0.04 2.09 1.98 1i4pA1 GLU 158 HB3 -0.14 0.08 0.04 -0.04 1.99 1.93 1i4pA1 GLU 158 HG2 -0.50 0.03 -0.25 -0.04 2.34 1.57 1i4pA1 GLU 158 HG3 -1.83 0.01 0.00 -0.04 2.34 0.47 1i4pA1 LEU 159 H 0.06 0.32 -0.25 -0.55 8.37 7.95 1i4pA1 LEU 159 HA 0.02 0.06 0.36 -0.75 4.35 4.03 1i4pA1 LEU 159 HB2 0.35 0.07 0.00 -0.04 1.64 2.02 1i4pA1 LEU 159 HB3 0.13 0.01 -0.11 -0.04 1.64 1.64 1i4pA1 LEU 159 HG 0.08 0.04 -0.11 -0.04 1.64 1.61 1i4pA1 LEU 159 HD13 0.20 -0.00 -0.18 -0.04 0.93 0.91 1i4pA1 LEU 159 HD23 0.01 0.00 -0.17 -0.04 0.89 0.69 1i4pA1 ASP 160 H 0.29 0.56 -0.19 -0.55 8.40 8.51 1i4pA1 ASP 160 HA 0.27 -0.01 0.34 -0.75 4.63 4.48 1i4pA1 ASP 160 HB2 0.58 0.06 0.05 -0.04 2.71 3.36 1i4pA1 ASP 160 HB3 0.36 0.08 0.12 -0.04 2.70 3.22 1i4pA1 ILE 161 H 0.24 0.62 -0.09 -0.55 8.25 8.47 1i4pA1 ILE 161 HA 0.59 0.01 0.36 -0.75 4.18 4.39 1i4pA1 ILE 161 HB 0.29 0.07 0.12 -0.04 1.89 2.32 1i4pA1 ILE 161 HG12 0.31 0.01 0.06 -0.04 1.49 1.84 1i4pA1 ILE 161 HG13 0.21 0.22 0.14 -0.04 1.21 1.73 1i4pA1 ILE 161 HG23 0.29 0.01 -0.06 -0.04 0.93 1.13 1i4pA1 ILE 161 HD13 0.15 -0.03 -0.10 -0.04 0.88 0.86 1i4pA1 LYS 162 H 0.12 0.46 -0.21 -0.55 8.42 8.24 1i4pA1 LYS 162 HA 0.15 0.02 0.44 -0.75 4.32 4.17 1i4pA1 LYS 162 HB2 0.04 0.10 0.12 -0.04 1.87 2.09 1i4pA1 LYS 162 HB3 0.07 -0.08 0.05 -0.04 1.79 1.80 1i4pA1 LYS 162 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1i4pA1 LYS 162 HG3 -0.08 0.15 0.09 -0.04 1.46 1.57 1i4pA1 LYS 162 HD2 -0.14 -0.02 -0.06 -0.04 1.69 1.43 1i4pA1 LYS 162 HD3 -0.05 -0.08 0.07 -0.04 1.68 1.57 1i4pA1 LYS 162 HE2 -0.16 -0.04 0.01 -0.04 2.99 2.76 1i4pA1 LYS 162 HE3 -0.65 -0.04 -0.01 -0.04 2.99 2.24 1i4pA1 ALA 163 H 0.16 0.51 -0.23 -0.55 8.40 8.29 1i4pA1 ALA 163 HA 0.38 0.01 0.42 -0.75 4.34 4.40 1i4pA1 ALA 163 HB3 0.10 0.02 0.05 -0.04 1.41 1.55 1i4pA1 ARG 164 H 0.18 0.64 -0.03 -0.55 8.46 8.69 1i4pA1 ARG 164 HA 0.08 -0.03 0.38 -0.75 4.34 4.01 1i4pA1 ARG 164 HB2 0.06 0.12 0.05 -0.04 1.90 2.09 1i4pA1 ARG 164 HB3 0.00 -0.04 -0.04 -0.04 1.80 1.67 1i4pA1 ARG 164 HG2 -0.01 -0.08 -0.07 -0.04 1.67 1.46 1i4pA1 ARG 164 HG3 0.01 0.18 -0.03 -0.04 1.67 1.78 1i4pA1 ARG 164 HD2 -1.33 0.03 -0.11 -0.04 3.22 1.78 1i4pA1 ARG 164 HD3 -0.11 0.00 -0.09 -0.04 3.22 2.98 1i4pA1 ASN 165 H 0.24 0.58 -0.16 -0.55 8.53 8.64 1i4pA1 ASN 165 HA 0.20 0.07 0.44 -0.75 4.76 4.72 1i4pA1 ASN 165 HB2 0.24 0.18 0.24 -0.04 2.88 3.50 1i4pA1 ASN 165 HB3 0.20 0.09 0.20 -0.04 2.79 3.24 1i4pA1 ASN 165 HD21 0.13 -0.04 -0.01 -0.04 7.03 7.07 1i4pA1 ASN 165 HD22 0.15 0.05 -0.04 -0.04 7.74 7.87 1i4pA1 PHE 166 H 0.25 0.46 -0.25 -0.55 8.34 8.25 1i4pA1 PHE 166 HA -0.09 0.02 0.43 -0.75 4.62 4.23 1i4pA1 PHE 166 HB2 -0.10 0.06 0.13 -0.04 3.15 3.20 1i4pA1 PHE 166 HB3 -0.29 0.16 0.16 -0.04 3.06 3.04 1i4pA1 PHE 166 HD2 -0.65 0.02 -0.12 -0.04 7.28 6.49 1i4pA1 PHE 166 HE2 -0.36 -0.00 -0.06 -0.04 7.38 6.92 1i4pA1 PHE 166 HZ -0.22 0.02 -0.04 -0.04 7.32 7.04 1i4pA1 LEU 167 H 0.14 0.53 -0.08 -0.55 8.37 8.41 1i4pA1 LEU 167 HA -0.10 -0.03 0.39 -0.75 4.35 3.85 1i4pA1 LEU 167 HB2 0.01 0.11 0.07 -0.04 1.64 1.78 1i4pA1 LEU 167 HB3 -0.04 -0.06 -0.00 -0.04 1.64 1.50 1i4pA1 LEU 167 HG 0.27 0.15 0.02 -0.04 1.64 2.04 1i4pA1 LEU 167 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.82 1i4pA1 LEU 167 HD23 0.14 -0.02 -0.08 -0.04 0.89 0.90 1i4pA1 ILE 168 H 0.01 0.56 -0.42 -0.55 8.25 7.85 1i4pA1 ILE 168 HA -0.01 -0.17 0.47 -0.75 4.18 3.72 1i4pA1 ILE 168 HB 0.08 0.22 0.16 -0.04 1.89 2.32 1i4pA1 ILE 168 HG12 0.20 -0.16 -0.00 -0.04 1.49 1.49 1i4pA1 ILE 168 HG13 0.13 0.27 -0.02 -0.04 1.21 1.55 1i4pA1 ILE 168 HG23 0.10 0.01 -0.12 -0.04 0.93 0.87 1i4pA1 ILE 168 HD13 0.31 0.00 -0.20 -0.04 0.88 0.95 1i4pA1 ASN 169 H -0.11 0.37 -0.10 -0.55 8.53 8.14 1i4pA1 ASN 169 HA -0.07 0.11 0.62 -0.75 4.76 4.67 1i4pA1 ASN 169 HB2 -0.24 0.09 0.17 -0.04 2.88 2.86 1i4pA1 ASN 169 HB3 -0.13 -0.03 0.05 -0.04 2.79 2.64 1i4pA1 ASN 169 HD21 0.03 -0.08 0.05 -0.04 7.03 6.99 1i4pA1 ASN 169 HD22 -0.07 0.09 0.13 -0.04 7.74 7.86 1i4pA1 LYS 170 H -0.41 0.60 0.10 -0.55 8.42 8.16 1i4pA1 LYS 170 HA -0.26 0.12 0.58 -0.75 4.32 4.00 1i4pA1 LYS 170 HB2 -1.09 -0.01 0.05 -0.04 1.87 0.78 1i4pA1 LYS 170 HB3 -0.57 -0.04 0.02 -0.04 1.79 1.16 1i4pA1 LYS 170 HG2 -0.07 -0.05 -0.09 -0.04 1.46 1.21 1i4pA1 LYS 170 HG3 -0.11 0.01 -0.30 -0.04 1.46 1.03 1i4pA1 LYS 170 HD2 -0.15 0.05 0.12 -0.04 1.69 1.67 1i4pA1 LYS 170 HD3 -0.21 -0.02 0.01 -0.04 1.68 1.42 1i4pA1 LYS 170 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1i4pA1 LYS 170 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1i4pA1 LYS 171 H -0.12 0.34 -0.07 -0.55 8.42 8.01 1i4pA1 LYS 171 HA -0.01 0.23 0.89 -0.75 4.32 4.67 1i4pA1 LYS 171 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 1i4pA1 LYS 171 HB3 0.17 -0.02 0.08 -0.04 1.79 1.97 1i4pA1 LYS 171 HG2 -0.01 -0.06 -0.36 -0.04 1.46 0.98 1i4pA1 LYS 171 HG3 0.04 -0.06 -0.10 -0.04 1.46 1.30 1i4pA1 LYS 171 HD2 0.11 -0.03 -0.02 -0.04 1.69 1.71 1i4pA1 LYS 171 HD3 0.02 0.16 -0.02 -0.04 1.68 1.80 1i4pA1 LYS 171 HE2 0.03 0.01 -0.11 -0.04 2.99 2.87 1i4pA1 LYS 171 HE3 0.04 -0.07 -0.10 -0.04 2.99 2.82 1i4pA1 ASN 172 H -0.05 0.18 -0.35 -0.55 8.53 7.77 1i4pA1 ASN 172 HA 0.00 0.33 0.40 -0.75 4.76 4.74 1i4pA1 ASN 172 HB2 -0.01 0.07 -0.30 -0.04 2.88 2.60 1i4pA1 ASN 172 HB3 0.00 -0.09 0.13 -0.04 2.79 2.79 1i4pA1 ASN 172 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 1i4pA1 ASN 172 HD22 -0.01 -0.05 -0.05 -0.04 7.74 7.59 1i4pA1 LEU 173 H -0.04 0.36 -0.17 -0.55 8.37 7.98 1i4pA1 LEU 173 HA 0.04 0.02 0.21 -0.75 4.35 3.87 1i4pA1 LEU 173 HB2 -0.18 -0.03 -0.19 -0.04 1.64 1.19 1i4pA1 LEU 173 HB3 -0.30 -0.04 -0.15 -0.04 1.64 1.11 1i4pA1 LEU 173 HG -1.71 0.04 -0.33 -0.04 1.64 -0.41 1i4pA1 LEU 173 HD13 -0.30 -0.01 -0.06 -0.04 0.93 0.51 1i4pA1 LEU 173 HD23 -0.32 -0.01 -0.12 -0.04 0.89 0.40 1i4pA1 TYR 174 H 0.01 0.12 -0.18 -0.55 8.29 7.69 1i4pA1 TYR 174 HA 0.04 0.20 0.94 -0.75 4.56 4.99 1i4pA1 TYR 174 HB2 0.05 -0.08 -0.01 -0.04 3.06 2.97 1i4pA1 TYR 174 HB3 0.01 0.09 -0.02 -0.04 2.98 3.02 1i4pA1 TYR 174 HD2 0.02 0.01 -0.10 -0.04 7.15 7.05 1i4pA1 TYR 174 HE2 -0.11 0.02 -0.11 -0.04 6.85 6.61 1i4pA1 GLU 175 H 0.15 0.58 0.23 -0.55 8.60 9.01 1i4pA1 GLU 175 HA 0.13 0.17 0.77 -0.75 4.29 4.60 1i4pA1 GLU 175 HB2 0.09 -0.08 -0.01 -0.04 2.09 2.05 1i4pA1 GLU 175 HB3 0.10 -0.13 0.14 -0.04 1.99 2.06 1i4pA1 GLU 175 HG2 0.06 0.12 -0.28 -0.04 2.34 2.20 1i4pA1 GLU 175 HG3 0.05 0.09 -0.13 -0.04 2.34 2.31 1i4pA1 PHE 176 H 0.23 0.15 0.11 -0.55 8.34 8.28 1i4pA1 PHE 176 HA 0.05 0.03 0.38 -0.75 4.62 4.33 1i4pA1 PHE 176 HB2 0.04 0.05 0.12 -0.04 3.15 3.32 1i4pA1 PHE 176 HB3 0.03 -0.03 0.15 -0.04 3.06 3.17 1i4pA1 PHE 176 HD2 0.02 0.01 -0.06 -0.04 7.28 7.21 1i4pA1 PHE 176 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1i4pA1 PHE 176 HZ 0.01 0.02 0.00 -0.04 7.32 7.30 1i4pA1 ASN 177 H 0.19 0.05 -0.01 -0.55 8.53 8.21 1i4pA1 ASN 177 HA -0.10 0.10 0.61 -0.75 4.76 4.62 1i4pA1 ASN 177 HB2 0.18 -0.04 0.10 -0.04 2.88 3.08 1i4pA1 ASN 177 HB3 0.07 -0.03 0.08 -0.04 2.79 2.87 1i4pA1 ASN 177 HD21 0.03 0.03 -0.01 -0.04 7.03 7.03 1i4pA1 ASN 177 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.70 1i4pA1 SER 178 H 0.06 0.02 -0.10 -0.55 8.46 7.89 1i4pA1 SER 178 HA 0.08 0.18 0.62 -0.75 4.49 4.62 1i4pA1 SER 178 HB2 0.04 0.11 -0.17 -0.04 3.95 3.89 1i4pA1 SER 178 HB3 0.04 -0.03 -0.01 -0.04 3.93 3.90 1i4pA1 SER 179 H 0.07 0.32 0.19 -0.55 8.46 8.49 1i4pA1 SER 179 HA 0.06 0.20 0.82 -0.75 4.49 4.82 1i4pA1 SER 179 HB2 0.18 0.03 0.09 -0.04 3.95 4.21 1i4pA1 SER 179 HB3 0.13 -0.01 0.13 -0.04 3.93 4.13 1i4pA1 PRO 180 HA -0.13 0.04 0.48 -0.51 4.44 4.32 1i4pA1 PRO 180 HB2 -0.47 -0.03 0.05 -0.04 2.28 1.79 1i4pA1 PRO 180 HB3 -0.19 -0.02 0.09 -0.04 2.02 1.86 1i4pA1 PRO 180 HG2 -0.74 -0.03 -0.00 -0.04 2.03 1.21 1i4pA1 PRO 180 HG3 -0.21 0.18 0.03 -0.04 2.03 1.99 1i4pA1 PRO 180 HD2 0.01 0.33 0.23 -0.04 3.68 4.21 1i4pA1 PRO 180 HD3 -0.04 0.06 0.11 -0.04 3.65 3.74 1i4pA1 TYR 181 H 0.02 0.11 -0.34 -0.55 8.29 7.53 1i4pA1 TYR 181 HA 0.01 0.16 1.00 -0.75 4.56 4.97 1i4pA1 TYR 181 HB2 -0.02 0.02 0.01 -0.04 3.06 3.03 1i4pA1 TYR 181 HB3 -0.00 0.03 0.16 -0.04 2.98 3.13 1i4pA1 TYR 181 HD2 -0.05 0.03 -0.09 -0.04 7.15 7.00 1i4pA1 TYR 181 HE2 -0.05 0.05 -0.12 -0.04 6.85 6.69 1i4pA1 GLU 182 H 0.15 0.42 0.43 -0.55 8.60 9.05 1i4pA1 GLU 182 HA 0.09 0.06 0.76 -0.75 4.29 4.45 1i4pA1 GLU 182 HB2 0.06 0.04 0.04 -0.04 2.09 2.19 1i4pA1 GLU 182 HB3 0.08 -0.09 0.01 -0.04 1.99 1.95 1i4pA1 GLU 182 HG2 0.06 0.02 -0.13 -0.04 2.34 2.24 1i4pA1 GLU 182 HG3 0.08 0.06 -0.21 -0.04 2.34 2.23 1i4pA1 THR 183 H 0.12 0.21 0.28 -0.55 8.28 8.34 1i4pA1 THR 183 HA 0.11 0.38 0.91 -0.75 4.39 5.03 1i4pA1 THR 183 HB 0.08 -0.16 0.01 -0.04 4.32 4.20 1i4pA1 THR 183 HG23 0.09 -0.03 -0.19 -0.04 1.22 1.04 1i4pA1 GLY 184 H 0.13 0.25 0.17 -0.55 8.43 8.43 1i4pA1 GLY 184 HA2 -0.02 0.36 0.68 -0.51 4.01 4.52 1i4pA1 GLY 184 HA3 0.01 0.05 0.33 -0.51 4.01 3.90 1i4pA1 TYR 185 H -0.16 0.45 0.29 -0.55 8.29 8.33 1i4pA1 TYR 185 HA 0.18 0.16 0.80 -0.75 4.56 4.95 1i4pA1 TYR 185 HB2 0.23 0.09 0.00 -0.04 3.06 3.34 1i4pA1 TYR 185 HB3 -0.00 -0.02 -0.10 -0.04 2.98 2.82 1i4pA1 TYR 185 HD2 -0.09 -0.01 -0.28 -0.04 7.15 6.73 1i4pA1 TYR 185 HE2 -0.30 0.00 -0.09 -0.04 6.85 6.42 1i4pA1 ILE 186 H 0.36 0.45 0.31 -0.55 8.25 8.82 1i4pA1 ILE 186 HA -0.02 0.25 1.08 -0.75 4.18 4.73 1i4pA1 ILE 186 HB 0.10 -0.01 0.01 -0.04 1.89 1.95 1i4pA1 ILE 186 HG12 -0.25 0.01 -0.25 -0.04 1.49 0.96 1i4pA1 ILE 186 HG13 -0.15 0.05 -0.07 -0.04 1.21 1.00 1i4pA1 ILE 186 HG23 0.43 0.01 0.07 -0.04 0.93 1.40 1i4pA1 ILE 186 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 1i4pA1 LYS 187 H -0.06 0.73 0.43 -0.55 8.42 8.97 1i4pA1 LYS 187 HA 0.15 0.24 1.24 -0.75 4.32 5.19 1i4pA1 LYS 187 HB2 0.29 -0.03 -0.09 -0.04 1.87 1.99 1i4pA1 LYS 187 HB3 0.07 -0.01 0.14 -0.04 1.79 1.95 1i4pA1 LYS 187 HG2 -0.02 -0.01 -0.38 -0.04 1.46 1.02 1i4pA1 LYS 187 HG3 0.10 0.03 -0.07 -0.04 1.46 1.49 1i4pA1 LYS 187 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.58 1i4pA1 LYS 187 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.53 1i4pA1 LYS 187 HE2 -0.00 0.01 -0.12 -0.04 2.99 2.83 1i4pA1 LYS 187 HE3 0.04 0.02 -0.09 -0.04 2.99 2.93 1i4pA1 PHE 188 H -0.18 0.80 0.46 -0.55 8.34 8.86 1i4pA1 PHE 188 HA -0.24 0.28 1.07 -0.75 4.62 4.98 1i4pA1 PHE 188 HB2 -2.06 -0.01 0.14 -0.04 3.15 1.17 1i4pA1 PHE 188 HB3 -0.52 -0.03 -0.03 -0.04 3.06 2.43 1i4pA1 PHE 188 HD2 -0.29 0.05 -0.10 -0.04 7.28 6.90 1i4pA1 PHE 188 HE2 0.11 -0.01 -0.13 -0.04 7.38 7.30 1i4pA1 PHE 188 HZ 0.19 0.03 -0.09 -0.04 7.32 7.41 1i4pA1 ILE 189 H -0.06 0.64 0.32 -0.55 8.25 8.60 1i4pA1 ILE 189 HA -0.00 0.27 1.03 -0.75 4.18 4.73 1i4pA1 ILE 189 HB -0.03 -0.07 0.16 -0.04 1.89 1.92 1i4pA1 ILE 189 HG12 -0.02 0.02 -0.12 -0.04 1.49 1.33 1i4pA1 ILE 189 HG13 -0.04 0.00 -0.60 -0.04 1.21 0.54 1i4pA1 ILE 189 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 1i4pA1 ILE 189 HD13 -0.05 0.02 -0.21 -0.04 0.88 0.59 1i4pA1 GLU 190 H 0.07 0.71 0.23 -0.55 8.60 9.06 1i4pA1 GLU 190 HA 0.07 0.10 0.67 -0.75 4.29 4.37 1i4pA1 GLU 190 HB2 0.09 -0.11 0.12 -0.04 2.09 2.14 1i4pA1 GLU 190 HB3 0.08 -0.07 0.15 -0.04 1.99 2.12 1i4pA1 GLU 190 HG2 0.18 -0.03 -0.05 -0.04 2.34 2.40 1i4pA1 GLU 190 HG3 0.20 0.17 -0.04 -0.04 2.34 2.64 1i4pA1 ASN 191 H 0.04 0.12 0.12 -0.55 8.53 8.27 1i4pA1 ASN 191 HA 0.02 0.21 0.46 -0.75 4.76 4.70 1i4pA1 ASN 191 HB2 0.02 0.05 0.18 -0.04 2.88 3.09 1i4pA1 ASN 191 HB3 0.03 0.10 0.10 -0.04 2.79 2.97 1i4pA1 ASN 191 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1i4pA1 ASN 191 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1i4pA1 ASN 192 H 0.04 -0.04 -0.59 -0.55 8.53 7.39 1i4pA1 ASN 192 HA 0.02 0.25 0.81 -0.75 4.76 5.09 1i4pA1 ASN 192 HB2 0.02 0.06 0.14 -0.04 2.88 3.06 1i4pA1 ASN 192 HB3 0.02 -0.00 -0.01 -0.04 2.79 2.77 1i4pA1 ASN 192 HD21 0.04 0.01 -0.02 -0.04 7.03 7.01 1i4pA1 ASN 192 HD22 0.02 0.05 -0.01 -0.04 7.74 7.77 1i4pA1 GLY 193 H 0.03 0.44 -0.16 -0.55 8.43 8.20 1i4pA1 GLY 193 HA2 0.02 0.07 0.28 -0.51 4.01 3.87 1i4pA1 GLY 193 HA3 0.02 0.15 0.57 -0.51 4.01 4.25 1i4pA1 ASN 194 H 0.05 -0.08 -0.26 -0.55 8.53 7.70 1i4pA1 ASN 194 HA 0.07 0.10 0.52 -0.75 4.76 4.69 1i4pA1 ASN 194 HB2 0.06 0.05 0.01 -0.04 2.88 2.96 1i4pA1 ASN 194 HB3 0.10 -0.14 0.06 -0.04 2.79 2.77 1i4pA1 ASN 194 HD21 0.17 0.05 -0.13 -0.04 7.03 7.07 1i4pA1 ASN 194 HD22 0.24 -0.11 -0.17 -0.04 7.74 7.66 1i4pA1 THR 195 H 0.11 0.16 0.32 -0.55 8.28 8.32 1i4pA1 THR 195 HA 0.05 0.38 1.14 -0.75 4.39 5.20 1i4pA1 THR 195 HB 0.05 0.01 0.12 -0.04 4.32 4.46 1i4pA1 THR 195 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1i4pA1 PHE 196 H -0.16 0.51 0.40 -0.55 8.34 8.54 1i4pA1 PHE 196 HA -0.00 0.11 0.55 -0.75 4.62 4.53 1i4pA1 PHE 196 HB2 -0.20 0.03 0.16 -0.04 3.15 3.09 1i4pA1 PHE 196 HB3 -0.07 0.11 -0.01 -0.04 3.06 3.05 1i4pA1 PHE 196 HD2 -0.28 0.04 -0.30 -0.04 7.28 6.69 1i4pA1 PHE 196 HE2 -0.45 -0.02 -0.13 -0.04 7.38 6.73 1i4pA1 PHE 196 HZ -0.57 -0.04 -0.14 -0.04 7.32 6.52 1i4pA1 TRP 197 H -0.37 0.25 0.21 -0.55 7.97 7.52 1i4pA1 TRP 197 HA -0.10 0.23 0.99 -0.75 4.62 4.99 1i4pA1 TRP 197 HB2 0.15 0.02 -0.05 -0.04 3.23 3.31 1i4pA1 TRP 197 HB3 0.05 -0.03 -0.15 -0.04 3.23 3.05 1i4pA1 TRP 197 HD1 -0.05 -0.02 -0.28 -0.04 7.22 6.83 1i4pA1 TRP 197 HE1 -0.09 0.48 -0.25 -0.04 10.20 10.29 1i4pA1 TRP 197 HE3 0.04 0.01 -0.54 -0.04 7.59 7.05 1i4pA1 TRP 197 HZ2 -0.11 0.08 -0.11 -0.04 7.44 7.26 1i4pA1 TRP 197 HZ3 -0.08 -0.05 -0.09 -0.04 7.13 6.87 1i4pA1 TRP 197 HH2 -0.11 0.00 -0.06 -0.04 7.19 6.98 1i4pA1 TYR 198 H 0.43 0.50 0.35 -0.55 8.29 9.02 1i4pA1 TYR 198 HA 0.02 0.18 0.97 -0.75 4.56 4.97 1i4pA1 TYR 198 HB2 0.28 -0.06 0.04 -0.04 3.06 3.28 1i4pA1 TYR 198 HB3 0.09 0.10 0.01 -0.04 2.98 3.14 1i4pA1 TYR 198 HD2 0.18 0.05 -0.04 -0.04 7.15 7.30 1i4pA1 TYR 198 HE2 0.08 -0.01 -0.11 -0.04 6.85 6.78 1i4pA1 ASP 199 H 0.26 0.17 0.19 -0.55 8.40 8.48 1i4pA1 ASP 199 HA 0.40 0.11 0.76 -0.75 4.63 5.14 1i4pA1 ASP 199 HB2 0.22 0.00 0.18 -0.04 2.71 3.07 1i4pA1 ASP 199 HB3 0.11 0.06 0.19 -0.04 2.70 3.03 1i4pA1 MET 200 H 0.26 0.70 0.33 -0.55 8.47 9.22 1i4pA1 MET 200 HA 0.34 0.14 0.58 -0.75 4.52 4.83 1i4pA1 MET 200 HB2 0.13 -0.02 -0.18 -0.04 2.15 2.04 1i4pA1 MET 200 HB3 0.17 0.01 -0.01 -0.04 2.03 2.15 1i4pA1 MET 200 HG2 0.20 0.02 -0.15 -0.04 2.63 2.66 1i4pA1 MET 200 HG3 0.25 0.00 -0.14 -0.04 2.56 2.63 1i4pA1 MET 200 HE3 -0.02 0.02 -0.13 -0.04 2.10 1.93 1i4pA1 MET 201 H 0.23 0.03 -0.16 -0.55 8.47 8.02 1i4pA1 MET 201 HA 0.05 0.23 0.82 -0.75 4.52 4.87 1i4pA1 MET 201 HB2 0.20 -0.05 -0.03 -0.04 2.15 2.23 1i4pA1 MET 201 HB3 0.09 0.10 -0.19 -0.04 2.03 1.99 1i4pA1 MET 201 HG2 0.14 -0.17 -0.26 -0.04 2.63 2.30 1i4pA1 MET 201 HG3 0.13 0.15 -0.16 -0.04 2.56 2.64 1i4pA1 MET 201 HE3 0.13 -0.01 -0.33 -0.04 2.10 1.85 1i4pA1 PRO 202 HA -0.07 0.02 0.47 -0.51 4.44 4.35 1i4pA1 PRO 202 HB2 -0.88 0.07 -0.10 -0.04 2.28 1.34 1i4pA1 PRO 202 HB3 -1.10 -0.04 -0.02 -0.04 2.02 0.82 1i4pA1 PRO 202 HG2 -1.00 0.08 -0.07 -0.04 2.03 1.00 1i4pA1 PRO 202 HG3 -1.49 0.01 -0.06 -0.04 2.03 0.45 1i4pA1 PRO 202 HD2 -0.20 0.09 0.10 -0.04 3.68 3.63 1i4pA1 PRO 202 HD3 -0.47 0.15 0.08 -0.04 3.65 3.36 1i4pA1 ALA 203 H -0.01 0.00 0.11 -0.55 8.40 7.95 1i4pA1 ALA 203 HA -0.92 0.08 0.40 -0.75 4.34 3.14 1i4pA1 ALA 203 HB3 -0.08 -0.01 0.10 -0.04 1.41 1.38 1i4pA1 PRO 204 HA 0.13 0.15 0.32 -0.51 4.44 4.52 1i4pA1 PRO 204 HB2 0.04 0.02 0.06 -0.04 2.28 2.36 1i4pA1 PRO 204 HB3 0.05 0.00 0.13 -0.04 2.02 2.15 1i4pA1 PRO 204 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 1i4pA1 PRO 204 HG3 0.02 0.04 0.08 -0.04 2.03 2.14 1i4pA1 PRO 204 HD2 -0.18 0.03 0.22 -0.04 3.68 3.71 1i4pA1 PRO 204 HD3 -0.15 0.12 0.19 -0.04 3.65 3.77 1i4pA1 GLY 205 H 0.10 0.52 0.41 -0.55 8.43 8.91 1i4pA1 GLY 205 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 1i4pA1 GLY 205 HA3 0.08 0.17 0.88 -0.51 4.01 4.62 1i4pA1 ASP 206 H 0.02 0.18 0.14 -0.55 8.40 8.19 1i4pA1 ASP 206 HA -0.20 0.08 0.87 -0.75 4.63 4.63 1i4pA1 ASP 206 HB2 -0.07 0.06 0.10 -0.04 2.71 2.76 1i4pA1 ASP 206 HB3 -0.07 0.05 -0.03 -0.04 2.70 2.61 1i4pA1 LYS 207 H 0.11 0.19 -0.16 -0.55 8.42 8.01 1i4pA1 LYS 207 HA 0.10 0.12 0.83 -0.75 4.32 4.61 1i4pA1 LYS 207 HB2 0.04 -0.07 -0.16 -0.04 1.87 1.64 1i4pA1 LYS 207 HB3 0.06 0.00 0.03 -0.04 1.79 1.84 1i4pA1 LYS 207 HG2 0.03 0.09 0.04 -0.04 1.46 1.58 1i4pA1 LYS 207 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.40 1i4pA1 LYS 207 HD2 0.04 -0.04 -0.17 -0.04 1.69 1.48 1i4pA1 LYS 207 HD3 0.07 0.03 -0.03 -0.04 1.68 1.71 1i4pA1 LYS 207 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1i4pA1 LYS 207 HE3 0.03 0.01 0.02 -0.04 2.99 3.02 1i4pA1 PHE 208 H 0.36 0.12 0.04 -0.55 8.34 8.31 1i4pA1 PHE 208 HA 0.07 0.11 0.48 -0.75 4.62 4.53 1i4pA1 PHE 208 HB2 0.18 0.05 -0.05 -0.04 3.15 3.29 1i4pA1 PHE 208 HB3 0.09 -0.02 0.07 -0.04 3.06 3.15 1i4pA1 PHE 208 HD2 -0.13 -0.01 -0.14 -0.04 7.28 6.96 1i4pA1 PHE 208 HE2 -0.26 0.10 -0.12 -0.04 7.38 7.05 1i4pA1 PHE 208 HZ -0.45 0.05 -0.10 -0.04 7.32 6.78 1i4pA1 ASP 209 H -0.32 0.23 0.11 -0.55 8.40 7.86 1i4pA1 ASP 209 HA -0.22 0.15 0.77 -0.75 4.63 4.58 1i4pA1 ASP 209 HB2 -0.09 0.14 0.04 -0.04 2.71 2.76 1i4pA1 ASP 209 HB3 -0.17 0.00 0.21 -0.04 2.70 2.70 1i4pA1 GLN 210 H -0.36 0.27 0.03 -0.55 8.47 7.86 1i4pA1 GLN 210 HA -0.62 0.10 0.33 -0.75 4.36 3.42 1i4pA1 GLN 210 HB2 -0.10 -0.04 0.12 -0.04 2.15 2.08 1i4pA1 GLN 210 HB3 0.00 0.07 -0.02 -0.04 2.02 2.04 1i4pA1 GLN 210 HG2 0.23 0.13 0.00 -0.04 2.40 2.72 1i4pA1 GLN 210 HG3 -0.05 -0.01 0.03 -0.04 2.39 2.32 1i4pA1 GLN 210 HE21 0.19 -0.04 0.06 -0.04 6.97 7.13 1i4pA1 GLN 210 HE22 0.31 0.43 0.15 -0.04 7.69 8.54 1i4pA1 SER 211 H -0.34 0.14 -0.10 -0.55 8.46 7.62 1i4pA1 SER 211 HA -0.78 0.09 0.30 -0.75 4.49 3.35 1i4pA1 SER 211 HB2 -0.53 0.14 0.04 -0.04 3.95 3.56 1i4pA1 SER 211 HB3 -0.19 -0.07 0.04 -0.04 3.93 3.66 1i4pA1 LYS 212 H -0.19 0.05 -0.29 -0.55 8.42 7.44 1i4pA1 LYS 212 HA -0.14 0.06 0.36 -0.75 4.32 3.85 1i4pA1 LYS 212 HB2 -0.09 -0.05 0.08 -0.04 1.87 1.77 1i4pA1 LYS 212 HB3 -0.11 0.08 0.06 -0.04 1.79 1.78 1i4pA1 LYS 212 HG2 -0.07 0.03 -0.06 -0.04 1.46 1.32 1i4pA1 LYS 212 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.40 1i4pA1 LYS 212 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.61 1i4pA1 LYS 212 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1i4pA1 LYS 212 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1i4pA1 LYS 212 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1i4pA1 TYR 213 H -0.15 0.40 -0.22 -0.55 8.29 7.78 1i4pA1 TYR 213 HA -0.11 0.06 0.50 -0.75 4.56 4.26 1i4pA1 TYR 213 HB2 -0.12 -0.04 0.08 -0.04 3.06 2.93 1i4pA1 TYR 213 HB3 -0.15 0.07 0.15 -0.04 2.98 3.00 1i4pA1 TYR 213 HD2 0.15 -0.03 -0.08 -0.04 7.15 7.15 1i4pA1 TYR 213 HE2 0.25 0.07 -0.12 -0.04 6.85 7.01 1i4pA1 LEU 214 H -0.09 0.64 0.01 -0.55 8.37 8.38 1i4pA1 LEU 214 HA -0.35 0.03 0.36 -0.75 4.35 3.64 1i4pA1 LEU 214 HB2 0.05 0.08 0.04 -0.04 1.64 1.77 1i4pA1 LEU 214 HB3 0.26 -0.08 0.06 -0.04 1.64 1.84 1i4pA1 LEU 214 HG 0.14 0.08 0.04 -0.04 1.64 1.86 1i4pA1 LEU 214 HD13 0.21 0.02 -0.17 -0.04 0.93 0.96 1i4pA1 LEU 214 HD23 0.23 -0.01 -0.00 -0.04 0.89 1.07 1i4pA1 MET 215 H -0.55 0.32 -0.70 -0.55 8.47 6.99 1i4pA1 MET 215 HA -2.09 -0.02 0.35 -0.75 4.52 2.01 1i4pA1 MET 215 HB2 -0.56 0.08 0.09 -0.04 2.15 1.72 1i4pA1 MET 215 HB3 -0.40 0.21 0.06 -0.04 2.03 1.86 1i4pA1 MET 215 HG2 -0.28 -0.04 -0.07 -0.04 2.63 2.19 1i4pA1 MET 215 HG3 -0.36 -0.06 0.05 -0.04 2.56 2.16 1i4pA1 MET 215 HE3 0.09 -0.01 -0.04 -0.04 2.10 2.10 1i4pA1 MET 216 H -0.59 0.50 -0.34 -0.55 8.47 7.50 1i4pA1 MET 216 HA -0.32 0.03 0.39 -0.75 4.52 3.87 1i4pA1 MET 216 HB2 -0.42 -0.05 0.14 -0.04 2.15 1.78 1i4pA1 MET 216 HB3 -0.46 0.08 0.17 -0.04 2.03 1.77 1i4pA1 MET 216 HG2 -1.02 0.19 0.06 -0.04 2.63 1.82 1i4pA1 MET 216 HG3 -1.29 -0.08 -0.24 -0.04 2.56 0.91 1i4pA1 MET 216 HE3 -0.69 -0.00 -0.08 -0.04 2.10 1.29 1i4pA1 TYR 217 H -0.38 0.53 -0.47 -0.55 8.29 7.42 1i4pA1 TYR 217 HA -0.21 0.08 0.69 -0.75 4.56 4.37 1i4pA1 TYR 217 HB2 -0.05 0.20 0.05 -0.04 3.06 3.22 1i4pA1 TYR 217 HB3 -0.04 -0.12 0.10 -0.04 2.98 2.87 1i4pA1 TYR 217 HD2 -0.17 0.02 0.03 -0.04 7.15 6.99 1i4pA1 TYR 217 HE2 -0.10 0.02 -0.04 -0.04 6.85 6.70 1i4pA1 ASN 218 H -0.14 0.70 -0.14 -0.55 8.53 8.40 1i4pA1 ASN 218 HA 0.09 0.02 0.42 -0.75 4.76 4.53 1i4pA1 ASN 218 HB2 0.03 -0.14 -0.11 -0.04 2.88 2.61 1i4pA1 ASN 218 HB3 0.10 0.06 0.08 -0.04 2.79 3.00 1i4pA1 ASN 218 HD21 -0.06 -0.00 -0.02 -0.04 7.03 6.91 1i4pA1 ASN 218 HD22 -0.01 -0.01 -0.11 -0.04 7.74 7.57 1i4pA1 ASP 219 H -0.04 0.22 -0.43 -0.55 8.40 7.60 1i4pA1 ASP 219 HA -0.02 0.04 0.55 -0.75 4.63 4.44 1i4pA1 ASP 219 HB2 -0.07 0.02 0.13 -0.04 2.71 2.75 1i4pA1 ASP 219 HB3 -0.07 0.06 0.09 -0.04 2.70 2.74 1i4pA1 ASN 220 H -0.00 0.45 -0.23 -0.55 8.53 8.20 1i4pA1 ASN 220 HA -0.03 -0.09 0.38 -0.75 4.76 4.26 1i4pA1 ASN 220 HB2 -0.02 -0.00 -0.16 -0.04 2.88 2.65 1i4pA1 ASN 220 HB3 0.00 0.15 0.14 -0.04 2.79 3.04 1i4pA1 ASN 220 HD21 -0.34 0.45 0.14 -0.04 7.03 7.24 1i4pA1 ASN 220 HD22 -0.04 -0.02 0.09 -0.04 7.74 7.73 1i4pA1 LYS 221 H -0.05 0.00 -0.24 -0.55 8.42 7.58 1i4pA1 LYS 221 HA -0.09 0.11 0.37 -0.75 4.32 3.96 1i4pA1 LYS 221 HB2 -0.23 0.06 0.04 -0.04 1.87 1.70 1i4pA1 LYS 221 HB3 -0.14 -0.10 0.10 -0.04 1.79 1.61 1i4pA1 LYS 221 HG2 -0.93 0.00 -0.07 -0.04 1.46 0.41 1i4pA1 LYS 221 HG3 -0.22 -0.06 -0.35 -0.04 1.46 0.79 1i4pA1 LYS 221 HD2 -0.16 -0.05 0.12 -0.04 1.69 1.56 1i4pA1 LYS 221 HD3 -0.35 0.00 0.01 -0.04 1.68 1.30 1i4pA1 LYS 221 HE2 -0.50 -0.05 -0.07 -0.04 2.99 2.32 1i4pA1 LYS 221 HE3 -0.03 0.17 -0.04 -0.04 2.99 3.04 1i4pA1 THR 222 H -0.05 0.20 0.23 -0.55 8.28 8.11 1i4pA1 THR 222 HA -0.01 0.12 1.00 -0.75 4.39 4.75 1i4pA1 THR 222 HB 0.00 -0.01 -0.17 -0.04 4.32 4.10 1i4pA1 THR 222 HG23 -0.01 0.04 -0.24 -0.04 1.22 0.96 1i4pA1 VAL 223 H 0.03 0.70 0.29 -0.55 8.24 8.71 1i4pA1 VAL 223 HA 0.07 0.14 0.73 -0.75 4.13 4.31 1i4pA1 VAL 223 HB 0.14 -0.05 0.01 -0.04 2.12 2.19 1i4pA1 VAL 223 HG13 0.19 -0.01 -0.33 -0.04 0.97 0.78 1i4pA1 VAL 223 HG23 0.15 0.02 -0.26 -0.04 0.95 0.82 1i4pA1 ASP 224 H 0.07 0.12 0.13 -0.55 8.40 8.17 1i4pA1 ASP 224 HA 0.04 0.29 0.79 -0.75 4.63 4.99 1i4pA1 ASP 224 HB2 0.03 0.05 0.13 -0.04 2.71 2.89 1i4pA1 ASP 224 HB3 0.05 -0.08 0.25 -0.04 2.70 2.88 1i4pA1 SER 225 H 0.07 0.57 0.30 -0.55 8.46 8.86 1i4pA1 SER 225 HA 0.07 0.01 0.22 -0.75 4.49 4.04 1i4pA1 SER 225 HB2 0.09 -0.01 -0.03 -0.04 3.95 3.96 1i4pA1 SER 225 HB3 0.09 -0.02 0.05 -0.04 3.93 4.02 1i4pA1 LYS 226 H 0.12 0.06 -0.27 -0.55 8.42 7.78 1i4pA1 LYS 226 HA 0.05 0.16 0.50 -0.75 4.32 4.28 1i4pA1 LYS 226 HB2 0.21 -0.03 0.06 -0.04 1.87 2.07 1i4pA1 LYS 226 HB3 0.11 -0.05 0.04 -0.04 1.79 1.85 1i4pA1 LYS 226 HG2 0.04 0.04 -0.10 -0.04 1.46 1.41 1i4pA1 LYS 226 HG3 0.04 0.02 0.08 -0.04 1.46 1.56 1i4pA1 LYS 226 HD2 0.15 -0.03 -0.01 -0.04 1.69 1.77 1i4pA1 LYS 226 HD3 0.09 -0.02 -0.03 -0.04 1.68 1.68 1i4pA1 LYS 226 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.98 1i4pA1 LYS 226 HE3 0.03 0.02 -0.02 -0.04 2.99 2.99 1i4pA1 SER 227 H 0.05 0.25 -0.12 -0.55 8.46 8.09 1i4pA1 SER 227 HA 0.02 0.31 1.10 -0.75 4.49 5.16 1i4pA1 SER 227 HB2 0.02 0.00 0.13 -0.04 3.95 4.07 1i4pA1 SER 227 HB3 0.03 -0.01 -0.08 -0.04 3.93 3.83 1i4pA1 VAL 228 H 0.05 0.31 0.08 -0.55 8.24 8.12 1i4pA1 VAL 228 HA 0.04 0.08 0.60 -0.75 4.13 4.10 1i4pA1 VAL 228 HB 0.10 -0.15 0.01 -0.04 2.12 2.04 1i4pA1 VAL 228 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 1i4pA1 VAL 228 HG23 0.16 0.02 -0.13 -0.04 0.95 0.96 1i4pA1 LYS 229 H -0.01 0.49 0.37 -0.55 8.42 8.73 1i4pA1 LYS 229 HA -0.07 0.19 0.89 -0.75 4.32 4.58 1i4pA1 LYS 229 HB2 -0.04 -0.04 0.14 -0.04 1.87 1.88 1i4pA1 LYS 229 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 1i4pA1 LYS 229 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.37 1i4pA1 LYS 229 HG3 -0.02 0.10 -0.14 -0.04 1.46 1.36 1i4pA1 LYS 229 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1i4pA1 LYS 229 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.56 1i4pA1 LYS 229 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1i4pA1 LYS 229 HE3 -0.00 0.08 -0.04 -0.04 2.99 2.99 1i4pA1 ILE 230 H -0.15 0.33 0.24 -0.55 8.25 8.12 1i4pA1 ILE 230 HA -0.34 0.33 1.10 -0.75 4.18 4.52 1i4pA1 ILE 230 HB -0.28 0.11 0.07 -0.04 1.89 1.74 1i4pA1 ILE 230 HG12 -0.93 0.01 -0.11 -0.04 1.49 0.43 1i4pA1 ILE 230 HG13 -0.23 -0.07 -0.72 -0.04 1.21 0.15 1i4pA1 ILE 230 HG23 -0.46 -0.02 -0.19 -0.04 0.93 0.22 1i4pA1 ILE 230 HD13 -0.17 -0.01 -0.21 -0.04 0.88 0.45 1i4pA1 GLU 231 H -0.22 0.57 0.37 -0.55 8.60 8.77 1i4pA1 GLU 231 HA -0.12 0.29 1.12 -0.75 4.29 4.83 1i4pA1 GLU 231 HB2 -0.00 -0.06 0.07 -0.04 2.09 2.05 1i4pA1 GLU 231 HB3 -0.22 0.04 -0.00 -0.04 1.99 1.76 1i4pA1 GLU 231 HG2 0.00 0.05 -0.16 -0.04 2.34 2.20 1i4pA1 GLU 231 HG3 -0.06 -0.05 -0.29 -0.04 2.34 1.90 1i4pA1 VAL 232 H -0.16 0.74 0.41 -0.55 8.24 8.68 1i4pA1 VAL 232 HA -0.18 0.17 1.06 -0.75 4.13 4.43 1i4pA1 VAL 232 HB -0.11 -0.03 0.17 -0.04 2.12 2.11 1i4pA1 VAL 232 HG13 -0.14 -0.01 -0.16 -0.04 0.97 0.62 1i4pA1 VAL 232 HG23 -0.08 -0.00 -0.13 -0.04 0.95 0.70 1i4pA1 HIS 233 H -0.40 0.67 0.32 -0.55 8.41 8.45 1i4pA1 HIS 233 HA -0.18 0.17 1.14 -0.75 4.63 5.00 1i4pA1 HIS 233 HB2 -1.52 0.04 0.18 -0.04 3.26 1.93 1i4pA1 HIS 233 HB3 -0.41 -0.02 -0.01 -0.04 3.20 2.72 1i4pA1 HIS 233 HD2 -0.53 0.08 -0.20 -0.04 6.97 6.28 1i4pA1 HIS 233 HE1 -0.88 0.01 -0.11 -0.04 7.75 6.73 1i4pA1 LEU 234 H -0.12 0.74 0.36 -0.55 8.37 8.80 1i4pA1 LEU 234 HA -0.11 0.28 1.05 -0.75 4.35 4.82 1i4pA1 LEU 234 HB2 -0.31 0.05 0.17 -0.04 1.64 1.51 1i4pA1 LEU 234 HB3 -0.43 0.02 0.10 -0.04 1.64 1.28 1i4pA1 LEU 234 HG -1.21 0.05 -0.01 -0.04 1.64 0.43 1i4pA1 LEU 234 HD13 -0.24 0.00 -0.11 -0.04 0.93 0.54 1i4pA1 LEU 234 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.38 1i4pA1 THR 235 H 0.07 0.57 0.40 -0.55 8.28 8.77 1i4pA1 THR 235 HA 0.09 0.07 0.94 -0.75 4.39 4.74 1i4pA1 THR 235 HB 0.06 -0.07 0.19 -0.04 4.32 4.46 1i4pA1 THR 235 HG23 0.05 0.04 -0.23 -0.04 1.22 1.03 1i4pA1 THR 236 H 0.09 0.24 0.17 -0.55 8.28 8.24 1i4pA1 THR 236 HA 0.07 0.19 0.93 -0.75 4.39 4.83 1i4pA1 THR 236 HB -0.01 0.16 0.25 -0.04 4.32 4.67 1i4pA1 THR 236 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 1i4pA1 LYS 237 H 0.06 -0.03 -0.01 -0.55 8.42 7.89 1i4pA1 LYS 237 HA 0.03 0.10 0.26 -0.75 4.32 3.96 1i4pA1 LYS 237 HB2 0.04 -0.03 -0.00 -0.04 1.87 1.84 1i4pA1 LYS 237 HB3 0.03 0.09 0.11 -0.04 1.79 1.98 1i4pA1 LYS 237 HG2 0.03 0.08 0.08 -0.04 1.46 1.61 1i4pA1 LYS 237 HG3 0.05 -0.19 0.13 -0.04 1.46 1.41 1i4pA1 LYS 237 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1i4pA1 LYS 237 HD3 0.02 0.06 0.01 -0.04 1.68 1.72 1i4pA1 LYS 237 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 1i4pA1 LYS 237 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.90 1i4pA1 ASN 238 H 0.03 0.05 -1.13 -0.55 8.53 6.95 1i4pA1 ASN 238 HA 0.02 0.14 0.80 -0.75 4.76 4.97 1i4pA1 ASN 238 HB2 0.04 -0.07 -0.06 -0.04 2.88 2.75 1i4pA1 ASN 238 HB3 0.03 -0.05 0.10 -0.04 2.79 2.83 1i4pA1 ASN 238 HD21 0.02 0.01 -0.02 -0.04 7.03 7.01 1i4pA1 ASN 238 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 1i4pA1 GLY 239 H 0.02 0.21 0.07 -0.55 8.43 8.18 1i4pA1 GLY 239 HA2 -0.00 0.14 0.36 -0.51 4.01 4.00 1i4pA1 GLY 239 HA3 -0.00 0.06 0.20 -0.51 4.01 3.76