============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 6 1.000 1.273 9.490 15.078 -99.200 -91.000 TRP 16 1.040 13.099 6.788 14.147 -99.200 -91.000 TRP6 16 1.020 12.571 6.756 11.810 -99.200 -91.000 HIS 17 0.900 8.349 12.114 9.956 -99.200 -91.000 PHE 35 1.000 8.477 1.124 1.604 -99.200 -91.000 TRP 38 1.040 8.229 -4.055 -6.895 -99.200 -91.000 TRP6 38 1.020 8.078 -6.256 -7.821 -99.200 -91.000 TYR 57 0.840 3.543 -2.021 -14.083 -99.200 -91.000 HIS 59 0.900 7.679 -7.654 -15.801 -99.200 -91.000 TYR 70 0.840 1.220 -14.924 -3.269 -99.200 -91.000 TRP 73 1.040 -2.884 -11.237 -9.930 -99.200 -91.000 TRP6 73 1.020 -1.775 -13.096 -8.902 -99.200 -91.000 PHE 92 1.000 -10.283 -0.086 -1.218 -99.200 -91.000 HIS 96 0.900 -9.526 -5.534 4.118 -99.200 -91.000 HIS 98 0.900 -6.156 -9.194 4.795 -99.200 -91.000 PHE 105 1.000 4.615 -2.102 -8.470 -99.200 -91.000 PHE 106 1.000 -0.484 1.450 -3.665 -99.200 -91.000 PHE 113 1.000 -1.833 -0.461 4.217 -99.200 -91.000 HIS 116 0.900 -2.735 1.148 16.738 -99.200 -91.000 PHE 122 1.000 5.531 1.825 13.370 -99.200 -91.000 HIS 137 0.900 -4.167 -13.482 12.582 -99.200 -91.000 HIS 140 0.900 -5.305 -4.508 6.194 -99.200 -91.000 TRP 141 1.040 -6.751 3.244 8.615 -99.200 -91.000 TRP6 141 1.020 -5.781 2.207 10.545 -99.200 -91.000 PHE 142 1.000 -5.281 0.801 0.038 -99.200 -91.000 PHE 150 1.000 -6.340 4.386 -5.551 -99.200 -91.000 PHE 156 1.000 -6.535 -9.946 -0.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hjiA12 SER 1 HA 0.08 0.05 0.15 -0.75 4.49 4.03 2hjiA12 SER 1 HB2 0.07 -0.03 0.02 -0.04 3.95 3.97 2hjiA12 SER 1 HB3 0.13 -0.01 -0.08 -0.04 3.93 3.92 2hjiA12 ALA 2 H 0.06 0.17 0.22 -0.55 8.40 8.30 2hjiA12 ALA 2 HA 0.11 0.05 0.56 -0.75 4.34 4.31 2hjiA12 ALA 2 HB3 0.15 0.01 -0.12 -0.04 1.41 1.41 2hjiA12 LEU 3 H 0.30 0.25 0.14 -0.55 8.37 8.51 2hjiA12 LEU 3 HA 0.07 0.39 1.09 -0.75 4.35 5.15 2hjiA12 LEU 3 HB2 0.06 -0.00 -0.00 -0.04 1.64 1.65 2hjiA12 LEU 3 HB3 0.38 0.05 0.19 -0.04 1.64 2.22 2hjiA12 LEU 3 HG 0.17 -0.01 -0.33 -0.04 1.64 1.43 2hjiA12 LEU 3 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 2hjiA12 LEU 3 HD23 -0.23 -0.02 -0.06 -0.04 0.89 0.54 2hjiA12 THR 4 H -0.03 0.45 0.31 -0.55 8.28 8.47 2hjiA12 THR 4 HA 0.00 0.24 1.02 -0.75 4.39 4.91 2hjiA12 THR 4 HB -0.03 0.00 0.08 -0.04 4.32 4.33 2hjiA12 THR 4 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 2hjiA12 ILE 5 H -0.01 0.35 0.13 -0.55 8.25 8.17 2hjiA12 ILE 5 HA -0.71 0.43 1.02 -0.75 4.18 4.15 2hjiA12 ILE 5 HB -0.35 -0.06 0.17 -0.04 1.89 1.61 2hjiA12 ILE 5 HG12 -3.09 0.01 -0.12 -0.04 1.49 -1.74 2hjiA12 ILE 5 HG13 -1.04 0.14 -0.45 -0.04 1.21 -0.18 2hjiA12 ILE 5 HG23 -0.52 0.00 -0.19 -0.04 0.93 0.17 2hjiA12 ILE 5 HD13 -0.39 0.00 -0.18 -0.04 0.88 0.27 2hjiA12 PHE 6 H -1.53 0.29 0.16 -0.55 8.34 6.71 2hjiA12 PHE 6 HA -0.02 0.08 0.89 -0.75 4.62 4.83 2hjiA12 PHE 6 HB2 -0.01 0.27 0.09 -0.04 3.15 3.46 2hjiA12 PHE 6 HB3 -0.03 -0.09 -0.13 -0.04 3.06 2.77 2hjiA12 PHE 6 HD2 -0.05 -0.00 -0.23 -0.04 7.28 6.96 2hjiA12 PHE 6 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.18 2hjiA12 PHE 6 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 2hjiA12 SER 7 H 0.17 0.22 0.18 -0.55 8.46 8.48 2hjiA12 SER 7 HA 0.07 0.22 0.66 -0.75 4.49 4.69 2hjiA12 SER 7 HB2 0.07 0.08 0.17 -0.04 3.95 4.23 2hjiA12 SER 7 HB3 0.09 -0.17 0.18 -0.04 3.93 3.98 2hjiA12 VAL 8 H 0.10 0.42 0.23 -0.55 8.24 8.44 2hjiA12 VAL 8 HA 0.15 0.10 0.25 -0.75 4.13 3.88 2hjiA12 VAL 8 HB 0.13 0.01 0.01 -0.04 2.12 2.23 2hjiA12 VAL 8 HG13 0.22 -0.02 -0.20 -0.04 0.97 0.93 2hjiA12 VAL 8 HG23 0.09 -0.07 0.04 -0.04 0.95 0.97 2hjiA12 LYS 9 H 0.08 -0.05 -0.39 -0.55 8.42 7.50 2hjiA12 LYS 9 HA 0.05 0.20 0.70 -0.75 4.32 4.51 2hjiA12 LYS 9 HB2 0.05 -0.06 0.04 -0.04 1.87 1.86 2hjiA12 LYS 9 HB3 0.03 0.02 0.02 -0.04 1.79 1.82 2hjiA12 LYS 9 HG2 0.04 0.07 -0.06 -0.04 1.46 1.47 2hjiA12 LYS 9 HG3 0.05 -0.06 -0.06 -0.04 1.46 1.35 2hjiA12 LYS 9 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 2hjiA12 LYS 9 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 2hjiA12 LYS 9 HE2 0.04 -0.04 0.02 -0.04 2.99 2.97 2hjiA12 LYS 9 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 2hjiA12 ASP 10 H 0.08 -0.06 -0.27 -0.55 8.40 7.61 2hjiA12 ASP 10 HA 0.03 0.23 0.89 -0.75 4.63 5.02 2hjiA12 ASP 10 HB2 0.07 -0.07 0.26 -0.04 2.71 2.93 2hjiA12 ASP 10 HB3 0.03 -0.01 0.11 -0.04 2.70 2.79 2hjiA12 PRO 11 HA -0.07 0.15 0.39 -0.51 4.44 4.39 2hjiA12 PRO 11 HB2 -0.27 0.02 -0.04 -0.04 2.28 1.94 2hjiA12 PRO 11 HB3 -0.04 0.10 -0.03 -0.04 2.02 2.00 2hjiA12 PRO 11 HG2 -0.08 -0.01 -0.02 -0.04 2.03 1.88 2hjiA12 PRO 11 HG3 -0.03 0.09 -0.03 -0.04 2.03 2.03 2hjiA12 PRO 11 HD2 -0.02 0.02 0.17 -0.04 3.68 3.82 2hjiA12 PRO 11 HD3 0.02 0.36 -0.38 -0.04 3.65 3.61 2hjiA12 GLN 12 H -0.07 0.10 -0.21 -0.55 8.47 7.75 2hjiA12 GLN 12 HA -0.16 0.23 0.77 -0.75 4.36 4.44 2hjiA12 GLN 12 HB2 -0.05 -0.01 0.00 -0.04 2.15 2.05 2hjiA12 GLN 12 HB3 -0.06 0.03 0.09 -0.04 2.02 2.03 2hjiA12 GLN 12 HG2 -0.11 0.06 -0.08 -0.04 2.40 2.24 2hjiA12 GLN 12 HG3 -0.09 -0.05 -0.13 -0.04 2.39 2.07 2hjiA12 GLN 12 HE21 -0.06 0.02 -0.04 -0.04 6.97 6.85 2hjiA12 GLN 12 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.59 2hjiA12 ASN 13 H -0.01 0.07 -0.42 -0.55 8.53 7.63 2hjiA12 ASN 13 HA 0.01 0.20 0.56 -0.75 4.76 4.78 2hjiA12 ASN 13 HB2 0.05 0.00 0.13 -0.04 2.88 3.02 2hjiA12 ASN 13 HB3 0.04 0.02 0.17 -0.04 2.79 2.97 2hjiA12 ASN 13 HD21 0.03 -0.01 0.03 -0.04 7.03 7.03 2hjiA12 ASN 13 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2hjiA12 SER 14 H 0.00 0.21 -0.97 -0.55 8.46 7.15 2hjiA12 SER 14 HA 0.20 -0.03 0.19 -0.75 4.49 4.09 2hjiA12 SER 14 HB2 0.06 0.03 -0.04 -0.04 3.95 3.96 2hjiA12 SER 14 HB3 0.15 -0.04 -0.12 -0.04 3.93 3.88 2hjiA12 LEU 15 H 0.11 0.11 0.35 -0.55 8.37 8.39 2hjiA12 LEU 15 HA 0.05 0.08 0.55 -0.75 4.35 4.27 2hjiA12 LEU 15 HB2 0.07 0.04 0.21 -0.04 1.64 1.93 2hjiA12 LEU 15 HB3 0.11 -0.09 0.28 -0.04 1.64 1.90 2hjiA12 LEU 15 HG 0.10 -0.00 -0.20 -0.04 1.64 1.49 2hjiA12 LEU 15 HD13 0.04 -0.00 0.04 -0.04 0.93 0.97 2hjiA12 LEU 15 HD23 0.08 -0.01 0.03 -0.04 0.89 0.94 2hjiA12 TRP 16 H 0.22 0.16 0.15 -0.55 7.97 7.95 2hjiA12 TRP 16 HA 0.01 0.11 0.69 -0.75 4.62 4.67 2hjiA12 TRP 16 HB2 -0.03 -0.02 0.11 -0.04 3.23 3.24 2hjiA12 TRP 16 HB3 -0.09 0.00 0.19 -0.04 3.23 3.29 2hjiA12 TRP 16 HD1 -0.01 -0.01 -0.02 -0.04 7.22 7.15 2hjiA12 TRP 16 HE1 -0.00 -0.02 -0.05 -0.04 10.20 10.09 2hjiA12 TRP 16 HE3 -0.04 0.01 -0.46 -0.04 7.59 7.06 2hjiA12 TRP 16 HZ2 -0.01 -0.05 -0.08 -0.04 7.44 7.26 2hjiA12 TRP 16 HZ3 0.01 0.10 0.01 -0.04 7.13 7.21 2hjiA12 TRP 16 HH2 -0.01 -0.10 -0.21 -0.04 7.19 6.83 2hjiA12 HIS 17 H -0.43 0.28 0.13 -0.55 8.41 7.85 2hjiA12 HIS 17 HA 0.05 0.33 0.93 -0.75 4.63 5.19 2hjiA12 HIS 17 HB2 0.01 -0.03 -0.22 -0.04 3.26 2.98 2hjiA12 HIS 17 HB3 -0.13 0.00 0.07 -0.04 3.20 3.10 2hjiA12 HIS 17 HD2 -0.03 -0.01 -0.07 -0.04 6.97 6.83 2hjiA12 HIS 17 HE1 0.03 -0.16 -0.17 -0.04 7.75 7.40 2hjiA12 SER 18 H 0.04 0.50 0.28 -0.55 8.46 8.73 2hjiA12 SER 18 HA -0.46 0.12 0.62 -0.75 4.49 4.01 2hjiA12 SER 18 HB2 -1.25 0.04 -0.35 -0.04 3.95 2.35 2hjiA12 SER 18 HB3 -0.37 -0.08 -0.14 -0.04 3.93 3.31 2hjiA12 THR 19 H -0.14 0.20 0.08 -0.55 8.28 7.87 2hjiA12 THR 19 HA 0.08 0.14 0.89 -0.75 4.39 4.75 2hjiA12 THR 19 HB 0.04 0.26 -0.02 -0.04 4.32 4.56 2hjiA12 THR 19 HG23 -0.07 0.01 -0.14 -0.04 1.22 0.98 2hjiA12 ASN 20 H 0.11 0.21 0.05 -0.55 8.53 8.36 2hjiA12 ASN 20 HA 0.05 0.26 0.82 -0.75 4.76 5.13 2hjiA12 ASN 20 HB2 0.06 0.04 -0.11 -0.04 2.88 2.83 2hjiA12 ASN 20 HB3 0.08 -0.28 -0.01 -0.04 2.79 2.53 2hjiA12 ASN 20 HD21 0.04 -0.11 0.04 -0.04 7.03 6.96 2hjiA12 ASN 20 HD22 0.02 0.08 0.05 -0.04 7.74 7.86 2hjiA12 ALA 21 H 0.07 0.22 0.14 -0.55 8.40 8.29 2hjiA12 ALA 21 HA 0.14 0.14 0.41 -0.75 4.34 4.28 2hjiA12 ALA 21 HB3 0.07 0.03 0.12 -0.04 1.41 1.59 2hjiA12 GLU 22 H 0.06 0.12 -0.02 -0.55 8.60 8.22 2hjiA12 GLU 22 HA 0.06 0.14 0.46 -0.75 4.29 4.20 2hjiA12 GLU 22 HB2 0.05 -0.04 0.04 -0.04 2.09 2.11 2hjiA12 GLU 22 HB3 0.05 0.07 0.01 -0.04 1.99 2.08 2hjiA12 GLU 22 HG2 0.04 -0.07 0.06 -0.04 2.34 2.32 2hjiA12 GLU 22 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2hjiA12 GLU 23 H 0.10 -0.04 -0.45 -0.55 8.60 7.66 2hjiA12 GLU 23 HA 0.15 0.12 0.44 -0.75 4.29 4.24 2hjiA12 GLU 23 HB2 0.19 -0.13 0.06 -0.04 2.09 2.17 2hjiA12 GLU 23 HB3 0.49 0.09 -0.08 -0.04 1.99 2.45 2hjiA12 GLU 23 HG2 0.11 -0.11 -0.04 -0.04 2.34 2.26 2hjiA12 GLU 23 HG3 0.12 0.04 -0.05 -0.04 2.34 2.40 2hjiA12 ILE 24 H 0.11 0.64 -0.02 -0.55 8.25 8.43 2hjiA12 ILE 24 HA -0.01 0.07 0.44 -0.75 4.18 3.93 2hjiA12 ILE 24 HB 0.03 0.07 0.10 -0.04 1.89 2.05 2hjiA12 ILE 24 HG12 0.09 0.09 0.01 -0.04 1.49 1.64 2hjiA12 ILE 24 HG13 0.12 -0.27 0.15 -0.04 1.21 1.16 2hjiA12 ILE 24 HG23 -0.44 0.00 -0.06 -0.04 0.93 0.39 2hjiA12 ILE 24 HD13 0.08 -0.01 -0.23 -0.04 0.88 0.68 2hjiA12 GLN 25 H 0.08 0.49 -0.11 -0.55 8.47 8.38 2hjiA12 GLN 25 HA 0.11 0.09 0.45 -0.75 4.36 4.26 2hjiA12 GLN 25 HB2 0.20 0.04 0.16 -0.04 2.15 2.51 2hjiA12 GLN 25 HB3 0.09 -0.06 0.14 -0.04 2.02 2.15 2hjiA12 GLN 25 HG2 0.08 -0.05 -0.09 -0.04 2.40 2.30 2hjiA12 GLN 25 HG3 0.18 0.17 0.16 -0.04 2.39 2.87 2hjiA12 GLN 25 HE21 0.07 0.34 0.20 -0.04 6.97 7.54 2hjiA12 GLN 25 HE22 0.01 -0.09 0.06 -0.04 7.69 7.64 2hjiA12 GLN 26 H 0.03 0.47 -0.19 -0.55 8.47 8.23 2hjiA12 GLN 26 HA -0.01 0.03 0.46 -0.75 4.36 4.09 2hjiA12 GLN 26 HB2 0.00 0.09 0.19 -0.04 2.15 2.39 2hjiA12 GLN 26 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.93 2hjiA12 GLN 26 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 2hjiA12 GLN 26 HG3 0.03 0.04 0.15 -0.04 2.39 2.57 2hjiA12 GLN 26 HE21 0.02 -0.00 0.00 -0.04 6.97 6.95 2hjiA12 GLN 26 HE22 0.03 -0.04 -0.02 -0.04 7.69 7.62 2hjiA12 GLN 27 H -0.11 0.46 -0.21 -0.55 8.47 8.06 2hjiA12 GLN 27 HA -0.20 0.02 0.42 -0.75 4.36 3.85 2hjiA12 GLN 27 HB2 -0.26 0.07 0.13 -0.04 2.15 2.05 2hjiA12 GLN 27 HB3 -0.37 -0.03 -0.02 -0.04 2.02 1.56 2hjiA12 GLN 27 HG2 -0.40 0.08 0.10 -0.04 2.40 2.14 2hjiA12 GLN 27 HG3 -1.52 -0.06 -0.03 -0.04 2.39 0.75 2hjiA12 GLN 27 HE21 -0.60 -0.03 -0.04 -0.04 6.97 6.26 2hjiA12 GLN 27 HE22 -0.69 -0.02 -0.03 -0.04 7.69 6.91 2hjiA12 LEU 28 H -0.10 0.50 -0.19 -0.55 8.37 8.04 2hjiA12 LEU 28 HA -0.06 0.02 0.41 -0.75 4.35 3.97 2hjiA12 LEU 28 HB2 -0.08 0.07 0.16 -0.04 1.64 1.75 2hjiA12 LEU 28 HB3 -0.06 0.01 -0.06 -0.04 1.64 1.48 2hjiA12 LEU 28 HG -0.18 0.01 0.09 -0.04 1.64 1.53 2hjiA12 LEU 28 HD13 -0.79 -0.02 -0.13 -0.04 0.93 -0.06 2hjiA12 LEU 28 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.70 2hjiA12 ASN 29 H -0.03 0.54 -0.15 -0.55 8.53 8.34 2hjiA12 ASN 29 HA -0.01 0.16 0.49 -0.75 4.76 4.65 2hjiA12 ASN 29 HB2 -0.01 0.05 0.19 -0.04 2.88 3.07 2hjiA12 ASN 29 HB3 -0.00 -0.09 0.05 -0.04 2.79 2.71 2hjiA12 ASN 29 HD21 0.05 -0.07 0.02 -0.04 7.03 6.98 2hjiA12 ASN 29 HD22 0.02 -0.09 -0.03 -0.04 7.74 7.60 2hjiA12 ALA 30 H -0.05 0.46 -0.30 -0.55 8.40 7.96 2hjiA12 ALA 30 HA -0.04 -0.02 0.38 -0.75 4.34 3.91 2hjiA12 ALA 30 HB3 -0.06 0.03 0.11 -0.04 1.41 1.46 2hjiA12 LYS 31 H -0.09 0.34 -0.82 -0.55 8.42 7.29 2hjiA12 LYS 31 HA -0.14 0.09 0.71 -0.75 4.32 4.22 2hjiA12 LYS 31 HB2 -0.21 0.14 0.10 -0.04 1.87 1.85 2hjiA12 LYS 31 HB3 -0.33 -0.07 0.11 -0.04 1.79 1.46 2hjiA12 LYS 31 HG2 -0.18 0.13 -0.06 -0.04 1.46 1.31 2hjiA12 LYS 31 HG3 -0.69 -0.07 -0.01 -0.04 1.46 0.65 2hjiA12 LYS 31 HD2 -1.22 -0.06 -0.04 -0.04 1.69 0.33 2hjiA12 LYS 31 HD3 -0.36 0.01 -0.01 -0.04 1.68 1.28 2hjiA12 LYS 31 HE2 -0.09 0.08 -0.32 -0.04 2.99 2.62 2hjiA12 LYS 31 HE3 0.08 -0.01 -0.09 -0.04 2.99 2.93 2hjiA12 GLY 32 H -0.06 0.61 -0.27 -0.55 8.43 8.17 2hjiA12 GLY 32 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.78 2hjiA12 GLY 32 HA3 -0.03 0.02 0.56 -0.51 4.01 4.05 2hjiA12 VAL 33 H -0.04 0.30 0.00 -0.55 8.24 7.95 2hjiA12 VAL 33 HA -0.02 0.21 1.04 -0.75 4.13 4.61 2hjiA12 VAL 33 HB -0.04 0.14 0.09 -0.04 2.12 2.27 2hjiA12 VAL 33 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.63 2hjiA12 VAL 33 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.72 2hjiA12 ARG 34 H 0.02 0.36 0.26 -0.55 8.46 8.53 2hjiA12 ARG 34 HA 0.06 0.08 0.60 -0.75 4.34 4.33 2hjiA12 ARG 34 HB2 0.05 -0.02 0.05 -0.04 1.90 1.93 2hjiA12 ARG 34 HB3 0.06 -0.03 -0.06 -0.04 1.80 1.73 2hjiA12 ARG 34 HG2 0.03 0.00 -0.07 -0.04 1.67 1.59 2hjiA12 ARG 34 HG3 0.02 0.04 -0.06 -0.04 1.67 1.63 2hjiA12 ARG 34 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 2hjiA12 ARG 34 HD3 0.05 -0.01 -0.08 -0.04 3.22 3.13 2hjiA12 PHE 35 H 0.13 0.15 0.07 -0.55 8.34 8.15 2hjiA12 PHE 35 HA 0.04 0.36 0.72 -0.75 4.62 4.99 2hjiA12 PHE 35 HB2 0.01 0.08 -0.25 -0.04 3.15 2.94 2hjiA12 PHE 35 HB3 0.02 -0.09 0.10 -0.04 3.06 3.05 2hjiA12 PHE 35 HD2 0.02 -0.02 0.05 -0.04 7.28 7.29 2hjiA12 PHE 35 HE2 0.04 -0.06 -0.06 -0.04 7.38 7.26 2hjiA12 PHE 35 HZ 0.05 -0.04 0.00 -0.04 7.32 7.29 2hjiA12 GLU 36 H -0.26 0.32 0.21 -0.55 8.60 8.32 2hjiA12 GLU 36 HA -0.15 0.11 0.76 -0.75 4.29 4.26 2hjiA12 GLU 36 HB2 -0.07 0.01 -0.10 -0.04 2.09 1.89 2hjiA12 GLU 36 HB3 -0.22 -0.00 0.08 -0.04 1.99 1.80 2hjiA12 GLU 36 HG2 -0.11 0.01 -0.06 -0.04 2.34 2.14 2hjiA12 GLU 36 HG3 -0.04 0.21 -0.04 -0.04 2.34 2.43 2hjiA12 ARG 37 H -0.15 0.15 0.18 -0.55 8.46 8.09 2hjiA12 ARG 37 HA 0.10 0.32 1.05 -0.75 4.34 5.05 2hjiA12 ARG 37 HB2 0.04 0.06 -0.02 -0.04 1.90 1.94 2hjiA12 ARG 37 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 2hjiA12 ARG 37 HG2 -0.08 -0.02 0.21 -0.04 1.67 1.74 2hjiA12 ARG 37 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 2hjiA12 ARG 37 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 2hjiA12 ARG 37 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.03 2hjiA12 TRP 38 H 0.46 0.54 0.24 -0.55 7.97 8.66 2hjiA12 TRP 38 HA -0.09 0.16 0.85 -0.75 4.62 4.78 2hjiA12 TRP 38 HB2 -0.16 0.04 -0.02 -0.04 3.23 3.04 2hjiA12 TRP 38 HB3 -0.25 -0.04 -0.01 -0.04 3.23 2.88 2hjiA12 TRP 38 HD1 -0.17 0.06 -0.29 -0.04 7.22 6.78 2hjiA12 TRP 38 HE1 -0.25 -0.01 -0.21 -0.04 10.20 9.69 2hjiA12 TRP 38 HE3 -0.30 -0.06 -0.04 -0.04 7.59 7.15 2hjiA12 TRP 38 HZ2 -0.22 0.01 -0.12 -0.04 7.44 7.07 2hjiA12 TRP 38 HZ3 -0.20 -0.07 0.06 -0.04 7.13 6.88 2hjiA12 TRP 38 HH2 -0.21 0.07 -0.16 -0.04 7.19 6.85 2hjiA12 GLN 39 H 0.19 0.17 0.11 -0.55 8.47 8.39 2hjiA12 GLN 39 HA 0.14 0.13 0.71 -0.75 4.36 4.58 2hjiA12 GLN 39 HB2 0.06 0.05 0.07 -0.04 2.15 2.28 2hjiA12 GLN 39 HB3 0.12 -0.02 0.19 -0.04 2.02 2.28 2hjiA12 GLN 39 HG2 0.06 0.01 -0.03 -0.04 2.40 2.40 2hjiA12 GLN 39 HG3 0.11 -0.04 -0.24 -0.04 2.39 2.17 2hjiA12 GLN 39 HE21 0.05 0.01 -0.03 -0.04 6.97 6.96 2hjiA12 GLN 39 HE22 0.07 0.00 -0.09 -0.04 7.69 7.63 2hjiA12 ALA 40 H 0.18 0.24 0.10 -0.55 8.40 8.37 2hjiA12 ALA 40 HA 0.40 0.11 0.69 -0.75 4.34 4.80 2hjiA12 ALA 40 HB3 0.15 0.02 0.19 -0.04 1.41 1.73 2hjiA12 ASP 41 H 0.20 0.40 -0.16 -0.55 8.40 8.29 2hjiA12 ASP 41 HA 0.09 0.17 0.63 -0.75 4.63 4.76 2hjiA12 ASP 41 HB2 0.05 0.00 0.10 -0.04 2.71 2.82 2hjiA12 ASP 41 HB3 0.08 -0.03 -0.04 -0.04 2.70 2.67 2hjiA12 ARG 42 H 0.16 0.05 -0.22 -0.55 8.46 7.90 2hjiA12 ARG 42 HA 0.01 0.13 0.75 -0.75 4.34 4.48 2hjiA12 ARG 42 HB2 -0.18 -0.03 0.03 -0.04 1.90 1.67 2hjiA12 ARG 42 HB3 -0.12 0.04 -0.10 -0.04 1.80 1.58 2hjiA12 ARG 42 HG2 0.09 -0.09 -0.13 -0.04 1.67 1.49 2hjiA12 ARG 42 HG3 0.11 0.05 -0.05 -0.04 1.67 1.74 2hjiA12 ARG 42 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 2hjiA12 ARG 42 HD3 0.01 0.05 -0.07 -0.04 3.22 3.16 2hjiA12 ASP 43 H 0.00 0.18 0.12 -0.55 8.40 8.15 2hjiA12 ASP 43 HA 0.04 0.15 0.69 -0.75 4.63 4.75 2hjiA12 ASP 43 HB2 0.02 -0.01 0.04 -0.04 2.71 2.73 2hjiA12 ASP 43 HB3 0.03 0.08 0.02 -0.04 2.70 2.78 2hjiA12 LEU 44 H 0.02 0.24 0.08 -0.55 8.37 8.17 2hjiA12 LEU 44 HA -0.03 0.15 0.56 -0.75 4.35 4.28 2hjiA12 LEU 44 HB2 0.02 0.03 -0.13 -0.04 1.64 1.52 2hjiA12 LEU 44 HB3 -0.00 -0.10 0.04 -0.04 1.64 1.54 2hjiA12 LEU 44 HG 0.02 -0.09 -0.08 -0.04 1.64 1.46 2hjiA12 LEU 44 HD13 -0.18 -0.01 -0.41 -0.04 0.93 0.29 2hjiA12 LEU 44 HD23 0.11 0.08 -0.02 -0.04 0.89 1.03 2hjiA12 GLY 45 H 0.01 0.06 -0.31 -0.55 8.43 7.65 2hjiA12 GLY 45 HA2 0.01 0.04 0.17 -0.51 4.01 3.72 2hjiA12 GLY 45 HA3 0.01 0.18 0.85 -0.51 4.01 4.53 2hjiA12 ALA 46 H 0.01 0.10 0.08 -0.55 8.40 8.05 2hjiA12 ALA 46 HA 0.02 0.17 0.68 -0.75 4.34 4.46 2hjiA12 ALA 46 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 2hjiA12 ALA 47 H 0.02 0.03 0.05 -0.55 8.40 7.95 2hjiA12 ALA 47 HA 0.02 0.25 0.78 -0.75 4.34 4.64 2hjiA12 ALA 47 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 2hjiA12 PRO 48 HA 0.02 0.03 0.40 -0.51 4.44 4.39 2hjiA12 PRO 48 HB2 0.02 0.04 -0.06 -0.04 2.28 2.23 2hjiA12 PRO 48 HB3 0.04 0.03 -0.00 -0.04 2.02 2.04 2hjiA12 PRO 48 HG2 0.02 0.00 0.03 -0.04 2.03 2.04 2hjiA12 PRO 48 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 2hjiA12 PRO 48 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 2hjiA12 PRO 48 HD3 0.03 0.31 0.16 -0.04 3.65 4.11 2hjiA12 THR 49 H 0.02 0.05 0.17 -0.55 8.28 7.98 2hjiA12 THR 49 HA 0.02 0.28 0.81 -0.75 4.39 4.74 2hjiA12 THR 49 HB 0.02 -0.27 0.04 -0.04 4.32 4.06 2hjiA12 THR 49 HG23 0.02 -0.00 0.09 -0.04 1.22 1.28 2hjiA12 ALA 50 H 0.02 0.18 0.16 -0.55 8.40 8.21 2hjiA12 ALA 50 HA 0.00 0.18 0.57 -0.75 4.34 4.34 2hjiA12 ALA 50 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 2hjiA12 GLU 51 H 0.02 0.10 0.09 -0.55 8.60 8.27 2hjiA12 GLU 51 HA 0.05 0.16 0.44 -0.75 4.29 4.19 2hjiA12 GLU 51 HB2 0.02 -0.07 0.11 -0.04 2.09 2.12 2hjiA12 GLU 51 HB3 0.03 0.08 0.03 -0.04 1.99 2.09 2hjiA12 GLU 51 HG2 0.02 -0.09 0.12 -0.04 2.34 2.35 2hjiA12 GLU 51 HG3 0.02 0.06 0.06 -0.04 2.34 2.45 2hjiA12 THR 52 H 0.02 -0.01 -0.27 -0.55 8.28 7.47 2hjiA12 THR 52 HA 0.01 0.12 0.42 -0.75 4.39 4.18 2hjiA12 THR 52 HB 0.01 -0.13 0.11 -0.04 4.32 4.27 2hjiA12 THR 52 HG23 -0.00 0.03 -0.11 -0.04 1.22 1.10 2hjiA12 VAL 53 H 0.03 0.19 -0.14 -0.55 8.24 7.77 2hjiA12 VAL 53 HA 0.07 -0.02 0.28 -0.75 4.13 3.71 2hjiA12 VAL 53 HB 0.03 0.11 0.10 -0.04 2.12 2.32 2hjiA12 VAL 53 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.91 2hjiA12 VAL 53 HG23 0.05 -0.08 0.04 -0.04 0.95 0.92 2hjiA12 ILE 54 H 0.05 0.29 -0.75 -0.55 8.25 7.28 2hjiA12 ILE 54 HA 0.04 0.01 0.28 -0.75 4.18 3.76 2hjiA12 ILE 54 HB 0.08 0.10 0.20 -0.04 1.89 2.23 2hjiA12 ILE 54 HG12 0.18 -0.02 -0.11 -0.04 1.49 1.50 2hjiA12 ILE 54 HG13 0.08 -0.00 -0.06 -0.04 1.21 1.19 2hjiA12 ILE 54 HG23 0.18 -0.02 -0.17 -0.04 0.93 0.89 2hjiA12 ILE 54 HD13 0.17 -0.04 -0.05 -0.04 0.88 0.93 2hjiA12 ALA 55 H 0.03 0.53 0.06 -0.55 8.40 8.48 2hjiA12 ALA 55 HA 0.03 0.03 0.43 -0.75 4.34 4.08 2hjiA12 ALA 55 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 2hjiA12 ALA 56 H -0.05 0.58 -0.15 -0.55 8.40 8.23 2hjiA12 ALA 56 HA -0.09 0.04 0.41 -0.75 4.34 3.95 2hjiA12 ALA 56 HB3 -0.31 -0.01 -0.02 -0.04 1.41 1.03 2hjiA12 TYR 57 H -0.18 0.51 -0.05 -0.55 8.29 8.02 2hjiA12 TYR 57 HA -0.37 0.03 0.46 -0.75 4.56 3.92 2hjiA12 TYR 57 HB2 -0.12 0.17 0.03 -0.04 3.06 3.10 2hjiA12 TYR 57 HB3 -0.19 -0.05 0.08 -0.04 2.98 2.78 2hjiA12 TYR 57 HD2 -0.02 0.10 0.01 -0.04 7.15 7.20 2hjiA12 TYR 57 HE2 0.05 -0.08 -0.01 -0.04 6.85 6.77 2hjiA12 GLN 58 H -0.12 0.25 -1.29 -0.55 8.47 6.76 2hjiA12 GLN 58 HA -0.22 0.03 0.40 -0.75 4.36 3.80 2hjiA12 GLN 58 HB2 -0.02 0.16 0.23 -0.04 2.15 2.47 2hjiA12 GLN 58 HB3 -0.02 0.08 0.16 -0.04 2.02 2.19 2hjiA12 GLN 58 HG2 0.05 -0.03 -0.02 -0.04 2.40 2.35 2hjiA12 GLN 58 HG3 -0.03 -0.07 -0.16 -0.04 2.39 2.08 2hjiA12 GLN 58 HE21 0.59 -0.01 -0.03 -0.04 6.97 7.48 2hjiA12 GLN 58 HE22 0.21 -0.01 -0.04 -0.04 7.69 7.82 2hjiA12 HIS 59 H -0.10 0.37 -0.10 -0.55 8.41 8.03 2hjiA12 HIS 59 HA -0.01 0.04 0.35 -0.75 4.63 4.26 2hjiA12 HIS 59 HB2 0.00 -0.01 0.07 -0.04 3.26 3.29 2hjiA12 HIS 59 HB3 -0.01 0.05 0.13 -0.04 3.20 3.33 2hjiA12 HIS 59 HD2 -0.04 0.11 0.11 -0.04 6.97 7.11 2hjiA12 HIS 59 HE1 0.13 -0.01 -0.04 -0.04 7.75 7.78 2hjiA12 ALA 60 H -0.65 0.19 -0.74 -0.55 8.40 6.65 2hjiA12 ALA 60 HA 0.32 0.05 0.47 -0.75 4.34 4.43 2hjiA12 ALA 60 HB3 -0.17 -0.00 0.01 -0.04 1.41 1.20 2hjiA12 ILE 61 H -0.26 0.40 -0.19 -0.55 8.25 7.64 2hjiA12 ILE 61 HA -0.35 0.00 0.35 -0.75 4.18 3.42 2hjiA12 ILE 61 HB -0.40 0.18 0.15 -0.04 1.89 1.78 2hjiA12 ILE 61 HG12 -0.56 -0.06 -0.05 -0.04 1.49 0.78 2hjiA12 ILE 61 HG13 -0.41 0.25 0.04 -0.04 1.21 1.05 2hjiA12 ILE 61 HG23 -0.92 -0.02 -0.11 -0.04 0.93 -0.16 2hjiA12 ILE 61 HD13 -0.86 -0.00 -0.07 -0.04 0.88 -0.10 2hjiA12 ASP 62 H -0.07 0.31 -0.43 -0.55 8.40 7.67 2hjiA12 ASP 62 HA -0.09 0.05 0.31 -0.75 4.63 4.14 2hjiA12 ASP 62 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.69 2hjiA12 ASP 62 HB3 0.02 0.11 0.02 -0.04 2.70 2.80 2hjiA12 LYS 63 H 0.09 0.27 -0.39 -0.55 8.42 7.84 2hjiA12 LYS 63 HA -0.01 0.06 0.45 -0.75 4.32 4.07 2hjiA12 LYS 63 HB2 0.02 -0.05 0.03 -0.04 1.87 1.83 2hjiA12 LYS 63 HB3 0.06 0.08 -0.01 -0.04 1.79 1.89 2hjiA12 LYS 63 HG2 -0.19 0.05 0.00 -0.04 1.46 1.29 2hjiA12 LYS 63 HG3 -0.08 -0.03 0.04 -0.04 1.46 1.35 2hjiA12 LYS 63 HD2 -0.19 -0.03 -0.01 -0.04 1.69 1.41 2hjiA12 LYS 63 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.50 2hjiA12 LYS 63 HE2 -0.28 -0.00 -0.02 -0.04 2.99 2.64 2hjiA12 LYS 63 HE3 -0.77 0.05 -0.09 -0.04 2.99 2.15 2hjiA12 LEU 64 H 0.15 0.20 -0.60 -0.55 8.37 7.57 2hjiA12 LEU 64 HA 0.47 -0.03 0.30 -0.75 4.35 4.33 2hjiA12 LEU 64 HB2 -0.02 0.01 0.12 -0.04 1.64 1.71 2hjiA12 LEU 64 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.67 2hjiA12 LEU 64 HG 0.31 -0.03 -0.08 -0.04 1.64 1.79 2hjiA12 LEU 64 HD13 -0.38 -0.02 -0.14 -0.04 0.93 0.35 2hjiA12 LEU 64 HD23 0.11 -0.00 -0.20 -0.04 0.89 0.76 2hjiA12 VAL 65 H -0.03 0.28 -0.12 -0.55 8.24 7.81 2hjiA12 VAL 65 HA 0.02 0.15 0.66 -0.75 4.13 4.21 2hjiA12 VAL 65 HB 0.22 -0.06 -0.08 -0.04 2.12 2.16 2hjiA12 VAL 65 HG13 0.16 -0.02 -0.29 -0.04 0.97 0.77 2hjiA12 VAL 65 HG23 0.10 -0.00 -0.25 -0.04 0.95 0.76 2hjiA12 ALA 66 H -0.02 0.16 -0.00 -0.55 8.40 8.00 2hjiA12 ALA 66 HA -0.13 0.17 0.79 -0.75 4.34 4.41 2hjiA12 ALA 66 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 2hjiA12 GLU 67 H -0.16 0.39 0.12 -0.55 8.60 8.41 2hjiA12 GLU 67 HA 0.03 0.01 0.53 -0.75 4.29 4.11 2hjiA12 GLU 67 HB2 0.09 0.12 -0.29 -0.04 2.09 1.96 2hjiA12 GLU 67 HB3 0.26 -0.01 -0.16 -0.04 1.99 2.04 2hjiA12 GLU 67 HG2 0.12 -0.04 -0.14 -0.04 2.34 2.23 2hjiA12 GLU 67 HG3 0.07 -0.01 0.08 -0.04 2.34 2.44 2hjiA12 LYS 68 H 0.06 0.08 0.11 -0.55 8.42 8.11 2hjiA12 LYS 68 HA 0.06 0.03 0.35 -0.75 4.32 4.00 2hjiA12 LYS 68 HB2 0.21 0.11 -0.32 -0.04 1.87 1.83 2hjiA12 LYS 68 HB3 0.12 -0.14 0.22 -0.04 1.79 1.94 2hjiA12 LYS 68 HG2 0.06 0.01 0.09 -0.04 1.46 1.58 2hjiA12 LYS 68 HG3 0.08 -0.02 -0.00 -0.04 1.46 1.48 2hjiA12 LYS 68 HD2 0.07 0.02 -0.03 -0.04 1.69 1.71 2hjiA12 LYS 68 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 2hjiA12 LYS 68 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 2hjiA12 LYS 68 HE3 0.03 -0.01 0.02 -0.04 2.99 3.00 2hjiA12 GLY 69 H 0.09 0.11 0.14 -0.55 8.43 8.24 2hjiA12 GLY 69 HA2 0.07 0.20 0.75 -0.51 4.01 4.52 2hjiA12 GLY 69 HA3 0.06 -0.02 0.30 -0.51 4.01 3.84 2hjiA12 TYR 70 H 0.40 0.07 -0.23 -0.55 8.29 7.98 2hjiA12 TYR 70 HA 0.04 -0.02 0.29 -0.75 4.56 4.13 2hjiA12 TYR 70 HB2 0.30 0.09 -0.35 -0.04 3.06 3.06 2hjiA12 TYR 70 HB3 0.29 -0.10 0.13 -0.04 2.98 3.25 2hjiA12 TYR 70 HD2 0.22 -0.07 -0.04 -0.04 7.15 7.21 2hjiA12 TYR 70 HE2 0.05 -0.05 -0.10 -0.04 6.85 6.71 2hjiA12 GLN 71 H 0.12 0.06 0.07 -0.55 8.47 8.18 2hjiA12 GLN 71 HA -0.14 0.04 0.46 -0.75 4.36 3.96 2hjiA12 GLN 71 HB2 -0.14 0.18 0.05 -0.04 2.15 2.19 2hjiA12 GLN 71 HB3 -0.23 0.05 0.05 -0.04 2.02 1.84 2hjiA12 GLN 71 HG2 -0.26 -0.02 -0.09 -0.04 2.40 1.99 2hjiA12 GLN 71 HG3 -0.17 -0.03 0.03 -0.04 2.39 2.17 2hjiA12 GLN 71 HE21 -0.16 -0.03 -0.03 -0.04 6.97 6.71 2hjiA12 GLN 71 HE22 -0.16 -0.02 -0.01 -0.04 7.69 7.46 2hjiA12 SER 72 H -0.33 0.31 0.22 -0.55 8.46 8.11 2hjiA12 SER 72 HA -1.42 0.14 0.74 -0.75 4.49 3.20 2hjiA12 SER 72 HB2 -0.38 0.05 -0.18 -0.04 3.95 3.40 2hjiA12 SER 72 HB3 -0.30 -0.02 -0.03 -0.04 3.93 3.54 2hjiA12 TRP 73 H -0.96 0.19 0.23 -0.55 7.97 6.88 2hjiA12 TRP 73 HA 0.08 0.30 0.99 -0.75 4.62 5.23 2hjiA12 TRP 73 HB2 0.01 -0.04 -0.05 -0.04 3.23 3.11 2hjiA12 TRP 73 HB3 0.05 0.07 0.08 -0.04 3.23 3.40 2hjiA12 TRP 73 HD1 0.00 -0.03 -0.05 -0.04 7.22 7.10 2hjiA12 TRP 73 HE1 -0.00 -0.00 -0.02 -0.04 10.20 10.13 2hjiA12 TRP 73 HE3 0.12 0.03 -0.20 -0.04 7.59 7.50 2hjiA12 TRP 73 HZ2 -0.00 -0.00 -0.05 -0.04 7.44 7.35 2hjiA12 TRP 73 HZ3 0.26 -0.02 -0.12 -0.04 7.13 7.21 2hjiA12 TRP 73 HH2 -0.00 0.05 -0.10 -0.04 7.19 7.10 2hjiA12 ASP 74 H 0.23 0.41 0.33 -0.55 8.40 8.83 2hjiA12 ASP 74 HA 0.11 0.10 0.79 -0.75 4.63 4.89 2hjiA12 ASP 74 HB2 0.06 -0.01 0.11 -0.04 2.71 2.83 2hjiA12 ASP 74 HB3 0.06 0.03 -0.16 -0.04 2.70 2.59 2hjiA12 VAL 75 H 0.04 0.06 0.20 -0.55 8.24 7.99 2hjiA12 VAL 75 HA -0.09 0.42 1.06 -0.75 4.13 4.77 2hjiA12 VAL 75 HB -0.02 -0.17 0.09 -0.04 2.12 1.97 2hjiA12 VAL 75 HG13 -0.13 -0.06 0.03 -0.04 0.97 0.78 2hjiA12 VAL 75 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.89 2hjiA12 ILE 76 H -0.22 0.34 0.18 -0.55 8.25 8.00 2hjiA12 ILE 76 HA 0.04 0.15 0.92 -0.75 4.18 4.54 2hjiA12 ILE 76 HB -0.32 -0.01 0.13 -0.04 1.89 1.64 2hjiA12 ILE 76 HG12 0.13 0.05 -0.22 -0.04 1.49 1.40 2hjiA12 ILE 76 HG13 -0.08 -0.07 -0.42 -0.04 1.21 0.60 2hjiA12 ILE 76 HG23 0.23 0.01 -0.12 -0.04 0.93 1.01 2hjiA12 ILE 76 HD13 -0.33 0.01 -0.14 -0.04 0.88 0.38 2hjiA12 SER 77 H 0.05 0.17 0.07 -0.55 8.46 8.20 2hjiA12 SER 77 HA 0.10 0.54 1.09 -0.75 4.49 5.47 2hjiA12 SER 77 HB2 0.04 -0.09 0.00 -0.04 3.95 3.87 2hjiA12 SER 77 HB3 0.06 0.02 -0.05 -0.04 3.93 3.92 2hjiA12 LEU 78 H 0.36 0.07 0.24 -0.55 8.37 8.49 2hjiA12 LEU 78 HA 0.13 0.11 0.84 -0.75 4.35 4.68 2hjiA12 LEU 78 HB2 0.08 0.09 0.07 -0.04 1.64 1.84 2hjiA12 LEU 78 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.64 2hjiA12 LEU 78 HG 0.18 -0.04 0.07 -0.04 1.64 1.80 2hjiA12 LEU 78 HD13 -0.20 0.08 0.04 -0.04 0.93 0.81 2hjiA12 LEU 78 HD23 0.22 -0.01 -0.36 -0.04 0.89 0.70 2hjiA12 ARG 79 H 0.07 0.19 0.16 -0.55 8.46 8.33 2hjiA12 ARG 79 HA 0.05 0.18 0.84 -0.75 4.34 4.66 2hjiA12 ARG 79 HB2 0.05 0.08 -0.00 -0.04 1.90 1.99 2hjiA12 ARG 79 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 2hjiA12 ARG 79 HG2 0.03 0.06 -0.03 -0.04 1.67 1.69 2hjiA12 ARG 79 HG3 0.03 -0.19 0.09 -0.04 1.67 1.56 2hjiA12 ARG 79 HD2 0.04 0.07 0.02 -0.04 3.22 3.31 2hjiA12 ARG 79 HD3 0.04 0.03 -0.03 -0.04 3.22 3.21 2hjiA12 ALA 80 H 0.03 0.21 0.15 -0.55 8.40 8.25 2hjiA12 ALA 80 HA 0.02 0.14 0.38 -0.75 4.34 4.12 2hjiA12 ALA 80 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2hjiA12 ASP 81 H 0.03 -0.03 -0.53 -0.55 8.40 7.33 2hjiA12 ASP 81 HA 0.02 0.21 0.69 -0.75 4.63 4.80 2hjiA12 ASP 81 HB2 0.02 -0.04 0.02 -0.04 2.71 2.67 2hjiA12 ASP 81 HB3 0.02 0.04 0.16 -0.04 2.70 2.87 2hjiA12 ASN 82 H 0.03 0.44 -0.56 -0.55 8.53 7.89 2hjiA12 ASN 82 HA 0.02 0.26 0.92 -0.75 4.76 5.21 2hjiA12 ASN 82 HB2 0.04 0.01 0.23 -0.04 2.88 3.12 2hjiA12 ASN 82 HB3 0.04 -0.06 0.11 -0.04 2.79 2.83 2hjiA12 ASN 82 HD21 0.02 0.06 0.13 -0.04 7.03 7.19 2hjiA12 ASN 82 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 2hjiA12 PRO 83 HA 0.02 0.08 0.34 -0.51 4.44 4.36 2hjiA12 PRO 83 HB2 0.01 0.03 0.03 -0.04 2.28 2.32 2hjiA12 PRO 83 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 2hjiA12 PRO 83 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 2hjiA12 PRO 83 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 2hjiA12 PRO 83 HD2 0.02 0.12 0.16 -0.04 3.68 3.93 2hjiA12 PRO 83 HD3 0.02 0.26 -0.07 -0.04 3.65 3.82 2hjiA12 GLN 84 H 0.03 0.19 -1.53 -0.55 8.47 6.60 2hjiA12 GLN 84 HA 0.02 0.06 0.50 -0.75 4.36 4.18 2hjiA12 GLN 84 HB2 0.04 0.03 0.11 -0.04 2.15 2.28 2hjiA12 GLN 84 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 2hjiA12 GLN 84 HG2 0.05 0.14 0.01 -0.04 2.40 2.56 2hjiA12 GLN 84 HG3 0.07 0.02 -0.18 -0.04 2.39 2.26 2hjiA12 GLN 84 HE21 0.11 0.05 0.05 -0.04 6.97 7.14 2hjiA12 GLN 84 HE22 0.08 -0.00 0.09 -0.04 7.69 7.81 2hjiA12 LYS 85 H 0.03 0.14 -0.54 -0.55 8.42 7.49 2hjiA12 LYS 85 HA 0.03 0.17 0.56 -0.75 4.32 4.32 2hjiA12 LYS 85 HB2 0.02 0.07 0.01 -0.04 1.87 1.94 2hjiA12 LYS 85 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2hjiA12 LYS 85 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 2hjiA12 LYS 85 HG3 -0.00 0.10 -0.06 -0.04 1.46 1.46 2hjiA12 LYS 85 HD2 0.01 -0.03 -0.34 -0.04 1.69 1.28 2hjiA12 LYS 85 HD3 -0.00 -0.01 -0.14 -0.04 1.68 1.49 2hjiA12 LYS 85 HE2 0.01 0.03 -0.09 -0.04 2.99 2.90 2hjiA12 LYS 85 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2hjiA12 GLU 86 H 0.02 0.17 -0.06 -0.55 8.60 8.18 2hjiA12 GLU 86 HA 0.01 0.15 0.54 -0.75 4.29 4.24 2hjiA12 GLU 86 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 2hjiA12 GLU 86 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2hjiA12 GLU 86 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.25 2hjiA12 GLU 86 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2hjiA12 ALA 87 H 0.02 0.22 -0.03 -0.55 8.40 8.06 2hjiA12 ALA 87 HA 0.01 0.07 0.40 -0.75 4.34 4.07 2hjiA12 ALA 87 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 2hjiA12 LEU 88 H 0.03 0.14 -0.76 -0.55 8.37 7.24 2hjiA12 LEU 88 HA 0.05 0.01 0.33 -0.75 4.35 3.98 2hjiA12 LEU 88 HB2 0.13 -0.01 0.11 -0.04 1.64 1.82 2hjiA12 LEU 88 HB3 0.07 0.13 0.16 -0.04 1.64 1.95 2hjiA12 LEU 88 HG 0.31 -0.12 -0.06 -0.04 1.64 1.73 2hjiA12 LEU 88 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.94 2hjiA12 LEU 88 HD23 0.05 0.01 -0.28 -0.04 0.89 0.63 2hjiA12 ARG 89 H 0.04 0.38 -0.54 -0.55 8.46 7.79 2hjiA12 ARG 89 HA 0.08 0.04 0.39 -0.75 4.34 4.10 2hjiA12 ARG 89 HB2 0.03 0.00 0.16 -0.04 1.90 2.05 2hjiA12 ARG 89 HB3 0.04 0.00 0.03 -0.04 1.80 1.82 2hjiA12 ARG 89 HG2 0.03 0.12 0.13 -0.04 1.67 1.91 2hjiA12 ARG 89 HG3 0.02 -0.04 0.09 -0.04 1.67 1.70 2hjiA12 ARG 89 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 2hjiA12 ARG 89 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.15 2hjiA12 GLU 90 H 0.02 0.21 -0.09 -0.55 8.60 8.19 2hjiA12 GLU 90 HA 0.02 0.07 0.30 -0.75 4.29 3.93 2hjiA12 GLU 90 HB2 0.01 -0.04 0.08 -0.04 2.09 2.09 2hjiA12 GLU 90 HB3 0.00 0.06 0.01 -0.04 1.99 2.02 2hjiA12 GLU 90 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.28 2hjiA12 GLU 90 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.33 2hjiA12 LYS 91 H 0.01 0.22 -0.71 -0.55 8.42 7.40 2hjiA12 LYS 91 HA -0.08 0.04 0.46 -0.75 4.32 3.98 2hjiA12 LYS 91 HB2 -0.05 0.14 -0.00 -0.04 1.87 1.92 2hjiA12 LYS 91 HB3 -0.13 0.02 0.05 -0.04 1.79 1.68 2hjiA12 LYS 91 HG2 -0.29 0.02 -0.02 -0.04 1.46 1.13 2hjiA12 LYS 91 HG3 -0.11 -0.03 -0.02 -0.04 1.46 1.26 2hjiA12 LYS 91 HD2 -0.13 0.00 -0.07 -0.04 1.69 1.45 2hjiA12 LYS 91 HD3 -0.17 -0.02 -0.05 -0.04 1.68 1.40 2hjiA12 LYS 91 HE2 -0.04 0.02 -0.15 -0.04 2.99 2.78 2hjiA12 LYS 91 HE3 -0.03 -0.05 -0.08 -0.04 2.99 2.79 2hjiA12 PHE 92 H 0.14 0.64 0.08 -0.55 8.34 8.64 2hjiA12 PHE 92 HA -0.02 0.16 0.84 -0.75 4.62 4.85 2hjiA12 PHE 92 HB2 0.03 0.11 0.11 -0.04 3.15 3.36 2hjiA12 PHE 92 HB3 0.12 -0.06 -0.06 -0.04 3.06 3.02 2hjiA12 PHE 92 HD2 -0.08 0.01 0.03 -0.04 7.28 7.20 2hjiA12 PHE 92 HE2 -0.20 -0.02 -0.06 -0.04 7.38 7.06 2hjiA12 PHE 92 HZ -0.19 -0.03 -0.09 -0.04 7.32 6.97 2hjiA12 LEU 93 H 0.18 0.40 0.11 -0.55 8.37 8.51 2hjiA12 LEU 93 HA 0.28 0.14 0.62 -0.75 4.35 4.63 2hjiA12 LEU 93 HB2 0.08 0.06 0.04 -0.04 1.64 1.78 2hjiA12 LEU 93 HB3 0.10 -0.08 0.18 -0.04 1.64 1.80 2hjiA12 LEU 93 HG 0.16 0.04 0.23 -0.04 1.64 2.03 2hjiA12 LEU 93 HD13 0.07 -0.05 0.02 -0.04 0.93 0.93 2hjiA12 LEU 93 HD23 0.22 -0.09 -0.05 -0.04 0.89 0.93 2hjiA12 ASN 94 H 0.10 0.09 -0.82 -0.55 8.53 7.35 2hjiA12 ASN 94 HA 0.02 0.09 0.74 -0.75 4.76 4.85 2hjiA12 ASN 94 HB2 0.02 0.11 -0.05 -0.04 2.88 2.93 2hjiA12 ASN 94 HB3 0.02 -0.08 0.05 -0.04 2.79 2.74 2hjiA12 ASN 94 HD21 -0.00 -0.05 0.03 -0.04 7.03 6.97 2hjiA12 ASN 94 HD22 -0.00 -0.12 0.02 -0.04 7.74 7.60 2hjiA12 GLU 95 H 0.02 0.05 0.10 -0.55 8.60 8.22 2hjiA12 GLU 95 HA 0.11 0.11 0.43 -0.75 4.29 4.18 2hjiA12 GLU 95 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 2hjiA12 GLU 95 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.93 2hjiA12 GLU 95 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.29 2hjiA12 GLU 95 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.25 2hjiA12 HIS 96 H 0.07 0.34 0.21 -0.55 8.41 8.48 2hjiA12 HIS 96 HA -0.02 0.08 0.86 -0.75 4.63 4.79 2hjiA12 HIS 96 HB2 -0.01 -0.01 0.02 -0.04 3.26 3.22 2hjiA12 HIS 96 HB3 -0.01 0.14 -0.01 -0.04 3.20 3.28 2hjiA12 HIS 96 HD2 0.10 -0.03 -0.06 -0.04 6.97 6.93 2hjiA12 HIS 96 HE1 0.71 -0.02 -0.07 -0.04 7.75 8.32 2hjiA12 THR 97 H -0.21 0.18 0.14 -0.55 8.28 7.84 2hjiA12 THR 97 HA -0.59 0.25 0.92 -0.75 4.39 4.21 2hjiA12 THR 97 HB -0.09 -0.04 -0.05 -0.04 4.32 4.11 2hjiA12 THR 97 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.92 2hjiA12 HIS 98 H -0.65 0.29 0.21 -0.55 8.41 7.71 2hjiA12 HIS 98 HA 0.02 0.17 0.86 -0.75 4.63 4.93 2hjiA12 HIS 98 HB2 0.10 -0.06 0.08 -0.04 3.26 3.33 2hjiA12 HIS 98 HB3 0.14 0.04 0.04 -0.04 3.20 3.37 2hjiA12 HIS 98 HD2 0.19 -0.01 -0.20 -0.04 6.97 6.90 2hjiA12 HIS 98 HE1 -0.06 0.06 -0.07 -0.04 7.75 7.63 2hjiA12 GLY 99 H 0.11 0.18 0.14 -0.55 8.43 8.32 2hjiA12 GLY 99 HA2 -0.24 0.07 0.65 -0.51 4.01 3.98 2hjiA12 GLY 99 HA3 0.03 0.02 0.41 -0.51 4.01 3.96 2hjiA12 GLU 100 H 0.15 0.27 -0.58 -0.55 8.60 7.89 2hjiA12 GLU 100 HA -0.03 0.09 0.72 -0.75 4.29 4.31 2hjiA12 GLU 100 HB2 0.01 -0.13 -0.13 -0.04 2.09 1.80 2hjiA12 GLU 100 HB3 -0.03 0.17 -0.04 -0.04 1.99 2.05 2hjiA12 GLU 100 HG2 -0.01 0.10 0.07 -0.04 2.34 2.45 2hjiA12 GLU 100 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.22 2hjiA12 ASP 101 H -0.02 0.04 0.09 -0.55 8.40 7.96 2hjiA12 ASP 101 HA 0.04 0.24 0.24 -0.75 4.63 4.39 2hjiA12 ASP 101 HB2 -0.02 0.25 0.04 -0.04 2.71 2.95 2hjiA12 ASP 101 HB3 -0.01 -0.13 0.13 -0.04 2.70 2.65 2hjiA12 GLU 102 H -0.03 0.43 0.24 -0.55 8.60 8.70 2hjiA12 GLU 102 HA -0.00 0.09 0.70 -0.75 4.29 4.33 2hjiA12 GLU 102 HB2 -0.14 -0.02 -0.02 -0.04 2.09 1.86 2hjiA12 GLU 102 HB3 -0.23 0.06 -0.11 -0.04 1.99 1.67 2hjiA12 GLU 102 HG2 -0.01 0.13 0.01 -0.04 2.34 2.43 2hjiA12 GLU 102 HG3 -0.11 -0.14 0.03 -0.04 2.34 2.08 2hjiA12 VAL 103 H 0.01 0.70 0.36 -0.55 8.24 8.76 2hjiA12 VAL 103 HA -0.05 0.24 1.10 -0.75 4.13 4.67 2hjiA12 VAL 103 HB 0.03 -0.05 0.03 -0.04 2.12 2.09 2hjiA12 VAL 103 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 2hjiA12 VAL 103 HG23 0.05 -0.00 -0.33 -0.04 0.95 0.62 2hjiA12 ARG 104 H -0.08 0.57 0.36 -0.55 8.46 8.76 2hjiA12 ARG 104 HA -0.17 0.26 1.14 -0.75 4.34 4.82 2hjiA12 ARG 104 HB2 -0.12 -0.02 0.11 -0.04 1.90 1.82 2hjiA12 ARG 104 HB3 -0.42 -0.00 0.09 -0.04 1.80 1.44 2hjiA12 ARG 104 HG2 -0.06 -0.02 -0.10 -0.04 1.67 1.46 2hjiA12 ARG 104 HG3 -0.08 -0.04 -0.35 -0.04 1.67 1.16 2hjiA12 ARG 104 HD2 0.34 0.02 -0.13 -0.04 3.22 3.41 2hjiA12 ARG 104 HD3 0.35 -0.00 -0.09 -0.04 3.22 3.44 2hjiA12 PHE 105 H -0.33 0.33 0.24 -0.55 8.34 8.04 2hjiA12 PHE 105 HA -0.31 0.33 1.04 -0.75 4.62 4.92 2hjiA12 PHE 105 HB2 -0.64 0.02 -0.15 -0.04 3.15 2.33 2hjiA12 PHE 105 HB3 -0.56 -0.08 0.06 -0.04 3.06 2.44 2hjiA12 PHE 105 HD2 -0.54 0.07 -0.16 -0.04 7.28 6.61 2hjiA12 PHE 105 HE2 -0.59 0.03 -0.10 -0.04 7.38 6.69 2hjiA12 PHE 105 HZ -0.26 -0.08 -0.18 -0.04 7.32 6.76 2hjiA12 PHE 106 H -0.10 0.57 0.22 -0.55 8.34 8.47 2hjiA12 PHE 106 HA -0.46 -0.04 0.80 -0.75 4.62 4.18 2hjiA12 PHE 106 HB2 -0.23 0.47 0.42 -0.04 3.15 3.76 2hjiA12 PHE 106 HB3 -0.22 0.01 0.07 -0.04 3.06 2.88 2hjiA12 PHE 106 HD2 -0.14 0.19 -0.04 -0.04 7.28 7.25 2hjiA12 PHE 106 HE2 0.10 -0.01 -0.12 -0.04 7.38 7.31 2hjiA12 PHE 106 HZ 0.10 -0.00 -0.12 -0.04 7.32 7.25 2hjiA12 VAL 107 H -0.49 0.13 0.02 -0.55 8.24 7.35 2hjiA12 VAL 107 HA -0.59 0.14 0.66 -0.75 4.13 3.58 2hjiA12 VAL 107 HB -0.32 -0.02 0.02 -0.04 2.12 1.77 2hjiA12 VAL 107 HG13 -1.57 0.01 -0.20 -0.04 0.97 -0.84 2hjiA12 VAL 107 HG23 -0.18 -0.04 -0.02 -0.04 0.95 0.67 2hjiA12 GLU 108 H -0.15 0.20 0.02 -0.55 8.60 8.12 2hjiA12 GLU 108 HA -0.03 0.11 0.76 -0.75 4.29 4.38 2hjiA12 GLU 108 HB2 -0.02 -0.08 0.15 -0.04 2.09 2.10 2hjiA12 GLU 108 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2hjiA12 GLU 108 HG2 -0.01 -0.14 -0.62 -0.04 2.34 1.52 2hjiA12 GLU 108 HG3 0.03 -0.02 -0.07 -0.04 2.34 2.24 2hjiA12 GLY 109 H -0.00 0.12 0.03 -0.55 8.43 8.03 2hjiA12 GLY 109 HA2 0.07 0.04 0.39 -0.51 4.01 4.00 2hjiA12 GLY 109 HA3 0.13 0.05 0.87 -0.51 4.01 4.55 2hjiA12 ALA 110 H 0.05 0.16 0.12 -0.55 8.40 8.18 2hjiA12 ALA 110 HA -0.14 0.33 0.86 -0.75 4.34 4.64 2hjiA12 ALA 110 HB3 -0.03 -0.03 0.07 -0.04 1.41 1.38 2hjiA12 GLY 111 H -0.44 0.35 0.14 -0.55 8.43 7.94 2hjiA12 GLY 111 HA2 -0.04 0.11 0.94 -0.51 4.01 4.51 2hjiA12 GLY 111 HA3 -0.22 -0.02 0.19 -0.51 4.01 3.46 2hjiA12 LEU 112 H -0.09 0.40 0.41 -0.55 8.37 8.54 2hjiA12 LEU 112 HA -0.08 0.01 0.85 -0.75 4.35 4.37 2hjiA12 LEU 112 HB2 -0.04 -0.08 0.05 -0.04 1.64 1.53 2hjiA12 LEU 112 HB3 -0.04 -0.08 0.08 -0.04 1.64 1.56 2hjiA12 LEU 112 HG -0.03 0.03 -0.02 -0.04 1.64 1.57 2hjiA12 LEU 112 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.74 2hjiA12 LEU 112 HD23 0.00 -0.02 -0.21 -0.04 0.89 0.63 2hjiA12 PHE 113 H -0.02 0.35 0.26 -0.55 8.34 8.38 2hjiA12 PHE 113 HA -0.40 0.15 0.93 -0.75 4.62 4.56 2hjiA12 PHE 113 HB2 -0.30 -0.02 -0.07 -0.04 3.15 2.72 2hjiA12 PHE 113 HB3 -0.17 -0.00 0.07 -0.04 3.06 2.91 2hjiA12 PHE 113 HD2 -0.51 -0.06 -0.25 -0.04 7.28 6.42 2hjiA12 PHE 113 HE2 0.08 -0.02 -0.16 -0.04 7.38 7.24 2hjiA12 PHE 113 HZ -0.00 0.02 -0.10 -0.04 7.32 7.20 2hjiA12 CYS 114 H -1.08 0.35 0.20 -0.55 8.50 7.43 2hjiA12 CYS 114 HA -0.23 0.19 1.04 -0.75 4.58 4.83 2hjiA12 CYS 114 HB2 -0.16 -0.05 -0.09 -0.04 2.97 2.63 2hjiA12 CYS 114 HB3 -1.10 -0.01 0.07 -0.04 2.97 1.89 2hjiA12 LEU 115 H -0.16 0.36 0.25 -0.55 8.37 8.28 2hjiA12 LEU 115 HA -0.36 0.25 0.98 -0.75 4.35 4.47 2hjiA12 LEU 115 HB2 0.05 -0.01 -0.15 -0.04 1.64 1.49 2hjiA12 LEU 115 HB3 -0.07 -0.06 0.02 -0.04 1.64 1.49 2hjiA12 LEU 115 HG -0.02 0.05 -0.25 -0.04 1.64 1.37 2hjiA12 LEU 115 HD13 0.06 0.05 -0.06 -0.04 0.93 0.95 2hjiA12 LEU 115 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 2hjiA12 HIS 116 H 0.14 0.35 0.17 -0.55 8.41 8.52 2hjiA12 HIS 116 HA 0.13 0.10 0.94 -0.75 4.63 5.04 2hjiA12 HIS 116 HB2 0.42 -0.00 0.09 -0.04 3.26 3.73 2hjiA12 HIS 116 HB3 0.17 -0.01 0.18 -0.04 3.20 3.50 2hjiA12 HIS 116 HD2 0.16 -0.03 -0.05 -0.04 6.97 7.00 2hjiA12 HIS 116 HE1 0.07 -0.12 -0.14 -0.04 7.75 7.52 2hjiA12 ILE 117 H 0.10 0.37 0.17 -0.55 8.25 8.34 2hjiA12 ILE 117 HA 0.02 0.18 0.96 -0.75 4.18 4.58 2hjiA12 ILE 117 HB -0.22 -0.06 0.12 -0.04 1.89 1.69 2hjiA12 ILE 117 HG12 -0.28 0.00 0.05 -0.04 1.49 1.22 2hjiA12 ILE 117 HG13 -1.44 -0.00 -0.03 -0.04 1.21 -0.30 2hjiA12 ILE 117 HG23 -0.21 0.02 0.01 -0.04 0.93 0.71 2hjiA12 ILE 117 HD13 -0.24 0.09 -0.46 -0.04 0.88 0.23 2hjiA12 GLY 118 H 0.07 0.22 0.07 -0.55 8.43 8.25 2hjiA12 GLY 118 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 2hjiA12 GLY 118 HA3 0.06 0.03 0.52 -0.51 4.01 4.12 2hjiA12 ASP 119 H 0.08 0.14 0.16 -0.55 8.40 8.23 2hjiA12 ASP 119 HA 0.18 0.18 0.67 -0.75 4.63 4.90 2hjiA12 ASP 119 HB2 0.07 0.01 0.17 -0.04 2.71 2.92 2hjiA12 ASP 119 HB3 0.08 -0.09 0.25 -0.04 2.70 2.90 2hjiA12 GLU 120 H 0.22 0.37 -0.76 -0.55 8.60 7.88 2hjiA12 GLU 120 HA 0.02 0.14 0.85 -0.75 4.29 4.55 2hjiA12 GLU 120 HB2 0.16 0.01 -0.06 -0.04 2.09 2.16 2hjiA12 GLU 120 HB3 0.22 0.01 -0.15 -0.04 1.99 2.02 2hjiA12 GLU 120 HG2 -0.04 0.23 -0.13 -0.04 2.34 2.35 2hjiA12 GLU 120 HG3 0.05 -0.06 -0.12 -0.04 2.34 2.18 2hjiA12 VAL 121 H -0.31 0.37 0.13 -0.55 8.24 7.88 2hjiA12 VAL 121 HA -0.30 0.17 0.99 -0.75 4.13 4.24 2hjiA12 VAL 121 HB -0.53 -0.03 0.03 -0.04 2.12 1.55 2hjiA12 VAL 121 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.81 2hjiA12 VAL 121 HG23 -0.10 0.01 -0.24 -0.04 0.95 0.58 2hjiA12 PHE 122 H 0.14 0.47 0.31 -0.55 8.34 8.71 2hjiA12 PHE 122 HA -0.24 0.20 0.86 -0.75 4.62 4.68 2hjiA12 PHE 122 HB2 -0.12 0.10 0.21 -0.04 3.15 3.30 2hjiA12 PHE 122 HB3 -0.12 -0.03 -0.03 -0.04 3.06 2.84 2hjiA12 PHE 122 HD2 -0.16 -0.07 -0.22 -0.04 7.28 6.79 2hjiA12 PHE 122 HE2 -0.15 0.02 -0.12 -0.04 7.38 7.08 2hjiA12 PHE 122 HZ -0.14 -0.02 -0.07 -0.04 7.32 7.05 2hjiA12 GLN 123 H -0.13 0.45 0.32 -0.55 8.47 8.56 2hjiA12 GLN 123 HA 0.00 0.19 0.97 -0.75 4.36 4.77 2hjiA12 GLN 123 HB2 0.09 0.03 -0.07 -0.04 2.15 2.16 2hjiA12 GLN 123 HB3 0.02 -0.10 0.21 -0.04 2.02 2.11 2hjiA12 GLN 123 HG2 0.03 0.00 -0.27 -0.04 2.40 2.12 2hjiA12 GLN 123 HG3 0.06 0.04 -0.07 -0.04 2.39 2.38 2hjiA12 GLN 123 HE21 0.11 0.03 -0.10 -0.04 6.97 6.97 2hjiA12 GLN 123 HE22 0.06 -0.03 -0.08 -0.04 7.69 7.60 2hjiA12 VAL 124 H 0.01 0.43 0.19 -0.55 8.24 8.32 2hjiA12 VAL 124 HA -0.00 0.38 1.21 -0.75 4.13 4.97 2hjiA12 VAL 124 HB -0.03 -0.07 -0.01 -0.04 2.12 1.97 2hjiA12 VAL 124 HG13 0.04 0.05 0.09 -0.04 0.97 1.09 2hjiA12 VAL 124 HG23 -0.19 0.02 -0.07 -0.04 0.95 0.67 2hjiA12 LEU 125 H 0.02 0.39 0.33 -0.55 8.37 8.57 2hjiA12 LEU 125 HA -0.01 0.08 0.63 -0.75 4.35 4.30 2hjiA12 LEU 125 HB2 0.04 -0.21 0.18 -0.04 1.64 1.61 2hjiA12 LEU 125 HB3 0.02 0.09 -0.11 -0.04 1.64 1.61 2hjiA12 LEU 125 HG 0.03 0.01 -0.11 -0.04 1.64 1.53 2hjiA12 LEU 125 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2hjiA12 LEU 125 HD23 0.02 0.01 -0.20 -0.04 0.89 0.68 2hjiA12 CYS 126 H -0.06 0.22 0.19 -0.55 8.50 8.29 2hjiA12 CYS 126 HA 0.08 0.08 0.95 -0.75 4.58 4.93 2hjiA12 CYS 126 HB2 -0.47 -0.07 0.28 -0.04 2.97 2.67 2hjiA12 CYS 126 HB3 -0.17 -0.01 0.07 -0.04 2.97 2.81 2hjiA12 GLU 127 H 0.05 0.08 0.11 -0.55 8.60 8.29 2hjiA12 GLU 127 HA -0.03 0.13 0.63 -0.75 4.29 4.27 2hjiA12 GLU 127 HB2 0.06 0.07 0.05 -0.04 2.09 2.22 2hjiA12 GLU 127 HB3 0.04 -0.05 -0.03 -0.04 1.99 1.90 2hjiA12 GLU 127 HG2 0.01 -0.25 0.15 -0.04 2.34 2.21 2hjiA12 GLU 127 HG3 0.02 0.10 0.03 -0.04 2.34 2.45 2hjiA12 LYS 128 H -0.01 0.05 0.08 -0.55 8.42 7.99 2hjiA12 LYS 128 HA -0.05 0.19 0.28 -0.75 4.32 3.98 2hjiA12 LYS 128 HB2 -0.00 -0.10 0.25 -0.04 1.87 1.97 2hjiA12 LYS 128 HB3 -0.05 0.29 0.02 -0.04 1.79 2.01 2hjiA12 LYS 128 HG2 -0.02 -0.38 0.07 -0.04 1.46 1.09 2hjiA12 LYS 128 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2hjiA12 LYS 128 HD2 0.01 -0.02 0.07 -0.04 1.69 1.71 2hjiA12 LYS 128 HD3 0.01 -0.01 0.09 -0.04 1.68 1.73 2hjiA12 LYS 128 HE2 -0.01 0.29 0.24 -0.04 2.99 3.47 2hjiA12 LYS 128 HE3 0.02 -0.03 0.11 -0.04 2.99 3.05 2hjiA12 ASN 129 H -0.01 0.01 0.12 -0.55 8.53 8.11 2hjiA12 ASN 129 HA -0.20 0.22 0.39 -0.75 4.76 4.41 2hjiA12 ASN 129 HB2 0.38 -0.01 0.19 -0.04 2.88 3.40 2hjiA12 ASN 129 HB3 0.11 -0.06 0.22 -0.04 2.79 3.02 2hjiA12 ASN 129 HD21 0.22 -0.12 -0.02 -0.04 7.03 7.07 2hjiA12 ASN 129 HD22 0.10 -0.05 -0.11 -0.04 7.74 7.63 2hjiA12 ASP 130 H 0.04 0.45 -1.49 -0.55 8.40 6.85 2hjiA12 ASP 130 HA 0.01 0.01 0.58 -0.75 4.63 4.48 2hjiA12 ASP 130 HB2 0.05 -0.23 0.01 -0.04 2.71 2.50 2hjiA12 ASP 130 HB3 0.05 0.24 0.10 -0.04 2.70 3.06 2hjiA12 LEU 131 H -0.28 0.22 0.34 -0.55 8.37 8.10 2hjiA12 LEU 131 HA 0.15 0.30 1.12 -0.75 4.35 5.16 2hjiA12 LEU 131 HB2 0.32 -0.01 -0.07 -0.04 1.64 1.84 2hjiA12 LEU 131 HB3 0.05 -0.26 0.21 -0.04 1.64 1.60 2hjiA12 LEU 131 HG 0.07 0.07 -0.13 -0.04 1.64 1.61 2hjiA12 LEU 131 HD13 -0.11 0.03 -0.14 -0.04 0.93 0.66 2hjiA12 LEU 131 HD23 0.27 -0.03 -0.20 -0.04 0.89 0.89 2hjiA12 ILE 132 H 0.06 0.47 0.34 -0.55 8.25 8.57 2hjiA12 ILE 132 HA 0.19 0.33 0.97 -0.75 4.18 4.92 2hjiA12 ILE 132 HB 0.16 -0.03 -0.19 -0.04 1.89 1.79 2hjiA12 ILE 132 HG12 -0.19 -0.02 -0.12 -0.04 1.49 1.13 2hjiA12 ILE 132 HG13 0.16 0.07 0.08 -0.04 1.21 1.48 2hjiA12 ILE 132 HG23 -0.33 -0.01 -0.06 -0.04 0.93 0.48 2hjiA12 ILE 132 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 2hjiA12 SER 133 H 0.00 0.47 0.22 -0.55 8.46 8.60 2hjiA12 SER 133 HA -0.13 0.22 1.03 -0.75 4.49 4.86 2hjiA12 SER 133 HB2 -0.00 -0.17 0.15 -0.04 3.95 3.89 2hjiA12 SER 133 HB3 -0.02 0.15 0.15 -0.04 3.93 4.18 2hjiA12 VAL 134 H -0.16 0.20 0.23 -0.55 8.24 7.96 2hjiA12 VAL 134 HA -0.06 0.19 0.95 -0.75 4.13 4.45 2hjiA12 VAL 134 HB -0.03 0.11 0.05 -0.04 2.12 2.21 2hjiA12 VAL 134 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 2hjiA12 VAL 134 HG23 -0.18 -0.01 0.06 -0.04 0.95 0.78 2hjiA12 PRO 135 HA -0.01 -0.06 0.44 -0.51 4.44 4.30 2hjiA12 PRO 135 HB2 0.00 0.06 0.12 -0.04 2.28 2.42 2hjiA12 PRO 135 HB3 -0.01 0.04 0.19 -0.04 2.02 2.20 2hjiA12 PRO 135 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 2hjiA12 PRO 135 HG3 -0.03 0.15 0.10 -0.04 2.03 2.22 2hjiA12 PRO 135 HD2 -0.04 0.04 0.19 -0.04 3.68 3.83 2hjiA12 PRO 135 HD3 -0.04 0.32 0.13 -0.04 3.65 4.02 2hjiA12 ALA 136 H -0.04 0.02 0.07 -0.55 8.40 7.90 2hjiA12 ALA 136 HA -0.01 0.29 0.52 -0.75 4.34 4.39 2hjiA12 ALA 136 HB3 -0.30 -0.05 -0.22 -0.04 1.41 0.80 2hjiA12 HIS 137 H -0.24 0.38 0.18 -0.55 8.41 8.19 2hjiA12 HIS 137 HA 0.02 -0.03 0.29 -0.75 4.63 4.15 2hjiA12 HIS 137 HB2 0.02 0.24 -0.04 -0.04 3.26 3.44 2hjiA12 HIS 137 HB3 0.01 -0.04 0.12 -0.04 3.20 3.25 2hjiA12 HIS 137 HD2 0.02 0.03 -0.13 -0.04 6.97 6.85 2hjiA12 HIS 137 HE1 0.03 -0.03 0.03 -0.04 7.75 7.74 2hjiA12 THR 138 H 0.04 0.03 -1.50 -0.55 8.28 6.30 2hjiA12 THR 138 HA 0.09 0.15 0.83 -0.75 4.39 4.70 2hjiA12 THR 138 HB 0.05 0.02 0.00 -0.04 4.32 4.35 2hjiA12 THR 138 HG23 0.05 -0.02 0.02 -0.04 1.22 1.23 2hjiA12 PRO 139 HA 0.12 0.01 0.36 -0.51 4.44 4.42 2hjiA12 PRO 139 HB2 0.30 -0.00 0.01 -0.04 2.28 2.54 2hjiA12 PRO 139 HB3 0.13 -0.03 -0.00 -0.04 2.02 2.08 2hjiA12 PRO 139 HG2 0.10 -0.00 0.08 -0.04 2.03 2.16 2hjiA12 PRO 139 HG3 0.07 0.00 0.02 -0.04 2.03 2.08 2hjiA12 PRO 139 HD2 0.13 0.10 0.27 -0.04 3.68 4.13 2hjiA12 PRO 139 HD3 0.09 0.37 0.25 -0.04 3.65 4.33 2hjiA12 HIS 140 H -0.07 0.27 0.28 -0.55 8.41 8.35 2hjiA12 HIS 140 HA -0.33 0.17 0.94 -0.75 4.63 4.66 2hjiA12 HIS 140 HB2 -0.41 0.00 0.01 -0.04 3.26 2.82 2hjiA12 HIS 140 HB3 0.03 0.04 -0.09 -0.04 3.20 3.14 2hjiA12 HIS 140 HD2 0.58 -0.06 -0.12 -0.04 6.97 7.33 2hjiA12 HIS 140 HE1 -0.83 -0.20 0.14 -0.04 7.75 6.81 2hjiA12 TRP 141 H -1.08 0.31 0.25 -0.55 7.97 6.90 2hjiA12 TRP 141 HA 0.04 0.27 1.02 -0.75 4.62 5.19 2hjiA12 TRP 141 HB2 0.03 0.10 0.04 -0.04 3.23 3.36 2hjiA12 TRP 141 HB3 -0.00 -0.04 -0.18 -0.04 3.23 2.97 2hjiA12 TRP 141 HD1 -0.02 0.13 -0.17 -0.04 7.22 7.12 2hjiA12 TRP 141 HE1 -0.03 -0.05 -0.08 -0.04 10.20 10.00 2hjiA12 TRP 141 HE3 -0.01 -0.08 -0.30 -0.04 7.59 7.16 2hjiA12 TRP 141 HZ2 -0.00 -0.03 -0.13 -0.04 7.44 7.23 2hjiA12 TRP 141 HZ3 0.08 0.05 -0.10 -0.04 7.13 7.12 2hjiA12 TRP 141 HH2 0.08 -0.04 -0.17 -0.04 7.19 7.01 2hjiA12 PHE 142 H 0.43 0.42 0.21 -0.55 8.34 8.85 2hjiA12 PHE 142 HA -0.15 0.10 0.62 -0.75 4.62 4.43 2hjiA12 PHE 142 HB2 0.13 0.09 0.10 -0.04 3.15 3.43 2hjiA12 PHE 142 HB3 -0.04 -0.09 -0.14 -0.04 3.06 2.76 2hjiA12 PHE 142 HD2 0.12 -0.01 -0.13 -0.04 7.28 7.23 2hjiA12 PHE 142 HE2 0.43 -0.00 -0.13 -0.04 7.38 7.64 2hjiA12 PHE 142 HZ 0.25 -0.02 -0.13 -0.04 7.32 7.38 2hjiA12 ASP 143 H -0.12 0.25 0.09 -0.55 8.40 8.07 2hjiA12 ASP 143 HA 0.11 -0.01 0.56 -0.75 4.63 4.53 2hjiA12 ASP 143 HB2 0.18 0.16 -0.15 -0.04 2.71 2.86 2hjiA12 ASP 143 HB3 -0.03 0.16 0.01 -0.04 2.70 2.80 2hjiA12 MET 144 H 0.01 0.20 0.11 -0.55 8.47 8.24 2hjiA12 MET 144 HA -0.05 -0.02 0.93 -0.75 4.52 4.62 2hjiA12 MET 144 HB2 -0.17 0.24 0.12 -0.04 2.15 2.29 2hjiA12 MET 144 HB3 -0.24 0.04 0.14 -0.04 2.03 1.93 2hjiA12 MET 144 HG2 -0.09 -0.08 0.05 -0.04 2.63 2.48 2hjiA12 MET 144 HG3 -0.36 0.10 0.01 -0.04 2.56 2.27 2hjiA12 MET 144 HE3 -0.11 0.02 -0.10 -0.04 2.10 1.87 2hjiA12 GLY 145 H -0.00 0.02 -0.10 -0.55 8.43 7.79 2hjiA12 GLY 145 HA2 0.00 0.00 0.32 -0.51 4.01 3.82 2hjiA12 GLY 145 HA3 -0.01 0.10 0.32 -0.51 4.01 3.91 2hjiA12 SER 146 H -0.05 0.83 -0.92 -0.55 8.46 7.78 2hjiA12 SER 146 HA -0.02 0.11 0.87 -0.75 4.49 4.69 2hjiA12 SER 146 HB2 -0.03 0.05 0.01 -0.04 3.95 3.94 2hjiA12 SER 146 HB3 -0.02 -0.08 0.08 -0.04 3.93 3.87 2hjiA12 GLU 147 H -0.03 0.08 0.12 -0.55 8.60 8.23 2hjiA12 GLU 147 HA -0.08 0.13 0.57 -0.75 4.29 4.16 2hjiA12 GLU 147 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.01 2hjiA12 GLU 147 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 2hjiA12 GLU 147 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2hjiA12 GLU 147 HG3 -0.02 0.01 -0.15 -0.04 2.34 2.14 2hjiA12 PRO 148 HA 0.01 -0.04 0.27 -0.51 4.44 4.17 2hjiA12 PRO 148 HB2 0.03 0.17 -0.03 -0.04 2.28 2.41 2hjiA12 PRO 148 HB3 0.02 -0.03 0.14 -0.04 2.02 2.10 2hjiA12 PRO 148 HG2 -0.01 0.09 -0.07 -0.04 2.03 2.00 2hjiA12 PRO 148 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2hjiA12 PRO 148 HD2 -0.02 -0.16 0.08 -0.04 3.68 3.54 2hjiA12 PRO 148 HD3 -0.01 0.10 0.12 -0.04 3.65 3.83 2hjiA12 ASN 149 H 0.05 -0.00 0.17 -0.55 8.53 8.20 2hjiA12 ASN 149 HA 0.16 0.09 0.68 -0.75 4.76 4.93 2hjiA12 ASN 149 HB2 0.10 -0.01 0.12 -0.04 2.88 3.05 2hjiA12 ASN 149 HB3 0.07 -0.05 0.22 -0.04 2.79 2.98 2hjiA12 ASN 149 HD21 0.04 -0.04 0.09 -0.04 7.03 7.09 2hjiA12 ASN 149 HD22 0.04 0.01 0.05 -0.04 7.74 7.80 2hjiA12 PHE 150 H 0.52 -0.01 0.31 -0.55 8.34 8.61 2hjiA12 PHE 150 HA 0.03 0.11 0.82 -0.75 4.62 4.82 2hjiA12 PHE 150 HB2 0.04 -0.06 -0.08 -0.04 3.15 3.01 2hjiA12 PHE 150 HB3 0.03 0.10 -0.27 -0.04 3.06 2.88 2hjiA12 PHE 150 HD2 0.08 -0.15 0.03 -0.04 7.28 7.20 2hjiA12 PHE 150 HE2 0.17 -0.11 -0.22 -0.04 7.38 7.18 2hjiA12 PHE 150 HZ -0.21 -0.06 -0.10 -0.04 7.32 6.91 2hjiA12 THR 151 H -0.01 1.24 0.50 -0.55 8.28 9.47 2hjiA12 THR 151 HA -0.25 0.08 0.82 -0.75 4.39 4.30 2hjiA12 THR 151 HB -0.11 -0.26 0.26 -0.04 4.32 4.18 2hjiA12 THR 151 HG23 -0.12 0.00 -0.12 -0.04 1.22 0.94 2hjiA12 ALA 152 H -0.41 0.13 0.17 -0.55 8.40 7.74 2hjiA12 ALA 152 HA -0.54 0.19 0.85 -0.75 4.34 4.08 2hjiA12 ALA 152 HB3 -0.47 0.01 -0.12 -0.04 1.41 0.80 2hjiA12 ILE 153 H -0.74 0.23 0.02 -0.55 8.25 7.21 2hjiA12 ILE 153 HA -0.17 0.18 1.00 -0.75 4.18 4.43 2hjiA12 ILE 153 HB -0.28 -0.08 0.26 -0.04 1.89 1.74 2hjiA12 ILE 153 HG12 -0.17 -0.03 -0.22 -0.04 1.49 1.03 2hjiA12 ILE 153 HG13 -0.39 0.07 -0.16 -0.04 1.21 0.70 2hjiA12 ILE 153 HG23 -0.12 0.00 -0.19 -0.04 0.93 0.58 2hjiA12 ILE 153 HD13 -0.13 -0.02 -0.14 -0.04 0.88 0.55 2hjiA12 ARG 154 H -0.01 0.54 0.28 -0.55 8.46 8.71 2hjiA12 ARG 154 HA -0.06 0.22 1.02 -0.75 4.34 4.77 2hjiA12 ARG 154 HB2 -0.06 -0.01 -0.06 -0.04 1.90 1.74 2hjiA12 ARG 154 HB3 0.09 -0.06 0.20 -0.04 1.80 1.99 2hjiA12 ARG 154 HG2 0.07 -0.03 -0.33 -0.04 1.67 1.34 2hjiA12 ARG 154 HG3 -0.21 0.06 -0.07 -0.04 1.67 1.40 2hjiA12 ARG 154 HD2 -0.59 0.02 -0.10 -0.04 3.22 2.51 2hjiA12 ARG 154 HD3 -0.06 0.01 -0.09 -0.04 3.22 3.04 2hjiA12 ILE 155 H 0.06 0.77 0.35 -0.55 8.25 8.88 2hjiA12 ILE 155 HA 0.47 0.15 1.00 -0.75 4.18 5.05 2hjiA12 ILE 155 HB 0.11 0.02 0.12 -0.04 1.89 2.09 2hjiA12 ILE 155 HG12 -0.02 -0.00 -0.23 -0.04 1.49 1.20 2hjiA12 ILE 155 HG13 -0.03 -0.06 -0.36 -0.04 1.21 0.72 2hjiA12 ILE 155 HG23 0.37 -0.00 -0.07 -0.04 0.93 1.18 2hjiA12 ILE 155 HD13 -0.25 0.00 -0.13 -0.04 0.88 0.46 2hjiA12 PHE 156 H 0.33 0.36 0.10 -0.55 8.34 8.58 2hjiA12 PHE 156 HA -0.25 0.07 0.19 -0.75 4.62 3.89 2hjiA12 PHE 156 HB2 -0.22 0.21 0.15 -0.04 3.15 3.25 2hjiA12 PHE 156 HB3 -0.10 0.13 0.04 -0.04 3.06 3.09 2hjiA12 PHE 156 HD2 -0.19 -0.03 -0.22 -0.04 7.28 6.80 2hjiA12 PHE 156 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.29 2hjiA12 PHE 156 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.26