============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 4 1.000 -6.116 13.737 5.673 -99.200 -91.000 TYR 9 0.840 -0.636 16.551 2.297 -99.200 -91.000 TYR 17 0.840 8.513 9.033 -9.012 -99.200 -91.000 PHE 18 1.000 15.569 14.833 -7.796 -99.200 -91.000 TYR 24 0.840 9.229 6.850 -1.546 -99.200 -91.000 HIS 43 0.900 -0.422 6.227 -3.724 -99.200 -91.000 TYR 44 0.840 -5.150 8.033 3.181 -99.200 -91.000 PHE 47 1.000 2.959 4.569 8.950 -99.200 -91.000 TYR 62 0.840 -3.541 -6.200 11.722 -99.200 -91.000 TYR 63 0.840 0.256 -0.927 8.794 -99.200 -91.000 TRP 66 1.040 -5.795 -1.390 12.641 -99.200 -91.000 TRP6 66 1.020 -8.057 -2.200 12.722 -99.200 -91.000 TYR 73 0.840 -15.314 3.774 11.372 -99.200 -91.000 PHE 76 1.000 -14.399 3.289 3.688 -99.200 -91.000 TYR 91 0.840 12.774 -3.571 -8.743 -99.200 -91.000 TYR 92 0.840 13.194 6.936 -9.339 -99.200 -91.000 PHE 104 1.000 4.315 -11.455 -3.135 -99.200 -91.000 PHE 111 1.000 7.106 -11.513 1.503 -99.200 -91.000 HIS 119 0.900 20.039 -2.129 -7.070 -99.200 -91.000 PHE 125 1.000 9.465 -2.287 0.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssnA12 SER 1 H 0.03 0.00 -0.14 -0.55 8.46 7.81 1ssnA12 SER 1 HA -0.01 -0.13 0.12 -0.75 4.49 3.72 1ssnA12 SER 1 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 1ssnA12 SER 1 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.93 1ssnA12 SER 2 H 0.04 0.03 0.00 -0.55 8.46 7.99 1ssnA12 SER 2 HA 0.19 0.17 0.43 -0.75 4.49 4.52 1ssnA12 SER 2 HB2 -0.28 0.21 0.10 -0.04 3.95 3.94 1ssnA12 SER 2 HB3 -0.58 -0.02 -0.02 -0.04 3.93 3.28 1ssnA12 SER 3 H 0.23 0.24 0.17 -0.55 8.46 8.56 1ssnA12 SER 3 HA 0.07 -0.02 0.35 -0.75 4.49 4.14 1ssnA12 SER 3 HB2 0.02 0.14 -0.08 -0.04 3.95 3.99 1ssnA12 SER 3 HB3 0.14 0.04 0.18 -0.04 3.93 4.25 1ssnA12 PHE 4 H -0.04 -0.09 -0.33 -0.55 8.34 7.32 1ssnA12 PHE 4 HA -0.10 -0.07 0.17 -0.75 4.62 3.87 1ssnA12 PHE 4 HB2 -0.65 -0.08 -0.34 -0.04 3.15 2.04 1ssnA12 PHE 4 HB3 -0.33 0.21 0.14 -0.04 3.06 3.04 1ssnA12 PHE 4 HD2 0.04 -0.09 -0.07 -0.04 7.28 7.11 1ssnA12 PHE 4 HE2 0.10 -0.00 -0.02 -0.04 7.38 7.41 1ssnA12 PHE 4 HZ 0.09 -0.02 -0.01 -0.04 7.32 7.35 1ssnA12 ASP 5 H 0.31 0.09 -0.04 -0.55 8.40 8.22 1ssnA12 ASP 5 HA 0.03 0.20 0.49 -0.75 4.63 4.59 1ssnA12 ASP 5 HB2 0.06 -0.10 0.08 -0.04 2.71 2.71 1ssnA12 ASP 5 HB3 0.11 0.00 0.19 -0.04 2.70 2.96 1ssnA12 LYS 6 H -0.03 0.81 0.06 -0.55 8.42 8.71 1ssnA12 LYS 6 HA -0.08 -0.03 0.34 -0.75 4.32 3.81 1ssnA12 LYS 6 HB2 -0.20 -0.11 0.05 -0.04 1.87 1.58 1ssnA12 LYS 6 HB3 -0.21 0.11 0.04 -0.04 1.79 1.68 1ssnA12 LYS 6 HG2 -0.55 -0.20 -0.52 -0.04 1.46 0.15 1ssnA12 LYS 6 HG3 -0.31 0.28 -0.28 -0.04 1.46 1.11 1ssnA12 LYS 6 HD2 -1.34 -0.01 -0.09 -0.04 1.69 0.21 1ssnA12 LYS 6 HD3 -0.39 -0.00 -0.11 -0.04 1.68 1.14 1ssnA12 LYS 6 HE2 -0.43 -0.00 -0.05 -0.04 2.99 2.47 1ssnA12 LYS 6 HE3 -0.77 -0.04 -0.12 -0.04 2.99 2.02 1ssnA12 GLY 7 H -0.07 0.03 0.03 -0.55 8.43 7.88 1ssnA12 GLY 7 HA2 -0.00 0.15 0.46 -0.51 4.01 4.10 1ssnA12 GLY 7 HA3 -0.00 -0.04 0.33 -0.51 4.01 3.79 1ssnA12 LYS 8 H 0.05 0.05 0.10 -0.55 8.42 8.07 1ssnA12 LYS 8 HA 0.15 0.35 0.53 -0.75 4.32 4.59 1ssnA12 LYS 8 HB2 0.08 -0.07 0.18 -0.04 1.87 2.02 1ssnA12 LYS 8 HB3 0.13 -0.03 0.03 -0.04 1.79 1.89 1ssnA12 LYS 8 HG2 0.15 0.24 -0.03 -0.04 1.46 1.78 1ssnA12 LYS 8 HG3 0.08 -0.06 0.07 -0.04 1.46 1.51 1ssnA12 LYS 8 HD2 0.09 -0.02 0.02 -0.04 1.69 1.73 1ssnA12 LYS 8 HD3 0.22 -0.03 -0.04 -0.04 1.68 1.79 1ssnA12 LYS 8 HE2 0.12 -0.03 -0.02 -0.04 2.99 3.02 1ssnA12 LYS 8 HE3 0.14 -0.03 -0.05 -0.04 2.99 3.00 1ssnA12 TYR 9 H 0.16 0.47 0.17 -0.55 8.29 8.53 1ssnA12 TYR 9 HA -0.01 0.06 0.67 -0.75 4.56 4.53 1ssnA12 TYR 9 HB2 -0.10 0.02 -0.20 -0.04 3.06 2.73 1ssnA12 TYR 9 HB3 -0.16 0.09 0.08 -0.04 2.98 2.95 1ssnA12 TYR 9 HD2 -0.15 0.05 0.03 -0.04 7.15 7.04 1ssnA12 TYR 9 HE2 -0.01 0.05 0.02 -0.04 6.85 6.86 1ssnA12 LYS 10 H -0.09 0.18 -0.15 -0.55 8.42 7.81 1ssnA12 LYS 10 HA -0.15 0.25 0.37 -0.75 4.32 4.03 1ssnA12 LYS 10 HB2 -0.10 -0.07 -0.05 -0.04 1.87 1.61 1ssnA12 LYS 10 HB3 -0.02 0.08 -0.20 -0.04 1.79 1.61 1ssnA12 LYS 10 HG2 -0.11 0.06 -0.18 -0.04 1.46 1.19 1ssnA12 LYS 10 HG3 -0.16 -0.12 -0.15 -0.04 1.46 0.99 1ssnA12 LYS 10 HD2 -0.11 0.07 -0.11 -0.04 1.69 1.49 1ssnA12 LYS 10 HD3 -0.15 0.03 -0.14 -0.04 1.68 1.39 1ssnA12 LYS 10 HE2 -0.14 -0.06 -0.11 -0.04 2.99 2.64 1ssnA12 LYS 10 HE3 -0.35 0.03 -0.10 -0.04 2.99 2.53 1ssnA12 LYS 11 H -1.02 0.28 -0.71 -0.55 8.42 6.42 1ssnA12 LYS 11 HA -0.55 0.08 0.29 -0.75 4.32 3.39 1ssnA12 LYS 11 HB2 -0.23 0.11 -0.08 -0.04 1.87 1.62 1ssnA12 LYS 11 HB3 -0.16 -0.07 0.12 -0.04 1.79 1.65 1ssnA12 LYS 11 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.40 1ssnA12 LYS 11 HG3 -0.04 0.04 -0.01 -0.04 1.46 1.40 1ssnA12 LYS 11 HD2 -0.05 -0.20 -0.03 -0.04 1.69 1.37 1ssnA12 LYS 11 HD3 -0.03 0.05 -0.38 -0.04 1.68 1.28 1ssnA12 LYS 11 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1ssnA12 LYS 11 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 1ssnA12 GLY 12 H -0.13 0.04 0.42 -0.55 8.43 8.21 1ssnA12 GLY 12 HA2 -0.07 0.11 0.25 -0.51 4.01 3.79 1ssnA12 GLY 12 HA3 -0.04 0.08 0.33 -0.51 4.01 3.87 1ssnA12 ASP 13 H -0.12 0.12 0.24 -0.55 8.40 8.09 1ssnA12 ASP 13 HA -0.10 0.09 0.26 -0.75 4.63 4.13 1ssnA12 ASP 13 HB2 -0.81 0.02 0.05 -0.04 2.71 1.93 1ssnA12 ASP 13 HB3 -0.34 0.07 -0.04 -0.04 2.70 2.35 1ssnA12 ASP 14 H -0.02 0.01 -0.49 -0.55 8.40 7.35 1ssnA12 ASP 14 HA 0.03 0.01 0.20 -0.75 4.63 4.11 1ssnA12 ASP 14 HB2 0.10 0.20 -0.11 -0.04 2.71 2.86 1ssnA12 ASP 14 HB3 0.06 0.04 0.14 -0.04 2.70 2.90 1ssnA12 ALA 15 H 0.02 0.13 -0.26 -0.55 8.40 7.74 1ssnA12 ALA 15 HA 0.13 0.10 0.46 -0.75 4.34 4.27 1ssnA12 ALA 15 HB3 0.18 0.03 -0.05 -0.04 1.41 1.53 1ssnA12 SER 16 H -0.04 0.18 0.04 -0.55 8.46 8.09 1ssnA12 SER 16 HA -0.02 0.01 0.22 -0.75 4.49 3.94 1ssnA12 SER 16 HB2 0.00 -0.04 -0.08 -0.04 3.95 3.79 1ssnA12 SER 16 HB3 0.02 0.18 0.17 -0.04 3.93 4.26 1ssnA12 TYR 17 H 0.04 0.04 -0.14 -0.55 8.29 7.68 1ssnA12 TYR 17 HA 0.22 0.02 0.22 -0.75 4.56 4.26 1ssnA12 TYR 17 HB2 -0.04 -0.05 -0.06 -0.04 3.06 2.87 1ssnA12 TYR 17 HB3 -0.00 0.11 -0.22 -0.04 2.98 2.83 1ssnA12 TYR 17 HD2 0.07 0.03 -0.03 -0.04 7.15 7.18 1ssnA12 TYR 17 HE2 -0.39 -0.03 -0.01 -0.04 6.85 6.38 1ssnA12 PHE 18 H 0.34 0.13 -0.33 -0.55 8.34 7.92 1ssnA12 PHE 18 HA 0.08 -0.01 0.60 -0.75 4.62 4.54 1ssnA12 PHE 18 HB2 -0.03 0.17 -0.29 -0.04 3.15 2.96 1ssnA12 PHE 18 HB3 0.03 0.22 -0.13 -0.04 3.06 3.15 1ssnA12 PHE 18 HD2 -0.00 0.05 0.01 -0.04 7.28 7.29 1ssnA12 PHE 18 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 1ssnA12 PHE 18 HZ 0.00 -0.04 -0.04 -0.04 7.32 7.21 1ssnA12 GLU 19 H 0.05 0.06 -0.05 -0.55 8.60 8.11 1ssnA12 GLU 19 HA -0.39 -0.07 0.20 -0.75 4.29 3.28 1ssnA12 GLU 19 HB2 -0.65 0.20 -0.33 -0.04 2.09 1.27 1ssnA12 GLU 19 HB3 -0.33 0.05 0.01 -0.04 1.99 1.68 1ssnA12 GLU 19 HG2 -0.33 -0.04 -0.05 -0.04 2.34 1.88 1ssnA12 GLU 19 HG3 -0.97 -0.04 -0.23 -0.04 2.34 1.05 1ssnA12 PRO 20 HA -0.05 -0.02 0.42 -0.51 4.44 4.27 1ssnA12 PRO 20 HB2 -0.07 0.06 0.19 -0.04 2.28 2.42 1ssnA12 PRO 20 HB3 -0.05 0.07 0.07 -0.04 2.02 2.07 1ssnA12 PRO 20 HG2 -0.09 0.05 0.08 -0.04 2.03 2.03 1ssnA12 PRO 20 HG3 -0.12 -0.05 0.12 -0.04 2.03 1.94 1ssnA12 PRO 20 HD2 -0.18 0.21 0.18 -0.04 3.68 3.85 1ssnA12 PRO 20 HD3 -0.27 -0.11 0.13 -0.04 3.65 3.36 1ssnA12 THR 21 H 0.03 0.04 0.31 -0.55 8.28 8.11 1ssnA12 THR 21 HA 0.02 0.06 0.76 -0.75 4.39 4.48 1ssnA12 THR 21 HB 0.08 -0.05 0.08 -0.04 4.32 4.40 1ssnA12 THR 21 HG23 -0.04 -0.01 -0.46 -0.04 1.22 0.67 1ssnA12 GLY 22 H 0.11 0.04 0.30 -0.55 8.43 8.33 1ssnA12 GLY 22 HA2 0.07 0.02 0.47 -0.51 4.01 4.06 1ssnA12 GLY 22 HA3 0.11 0.22 0.58 -0.51 4.01 4.41 1ssnA12 PRO 23 HA -0.03 -0.01 0.60 -0.51 4.44 4.49 1ssnA12 PRO 23 HB2 -0.03 -0.09 0.09 -0.04 2.28 2.21 1ssnA12 PRO 23 HB3 -0.02 0.08 0.00 -0.04 2.02 2.05 1ssnA12 PRO 23 HG2 0.04 -0.05 0.05 -0.04 2.03 2.03 1ssnA12 PRO 23 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1ssnA12 PRO 23 HD2 0.06 0.10 0.28 -0.04 3.68 4.09 1ssnA12 PRO 23 HD3 0.04 0.20 0.24 -0.04 3.65 4.08 1ssnA12 TYR 24 H -0.21 0.13 0.25 -0.55 8.29 7.92 1ssnA12 TYR 24 HA 0.06 0.18 0.66 -0.75 4.56 4.70 1ssnA12 TYR 24 HB2 0.04 -0.09 0.00 -0.04 3.06 2.98 1ssnA12 TYR 24 HB3 0.05 0.28 -0.15 -0.04 2.98 3.12 1ssnA12 TYR 24 HD2 0.07 0.16 -0.26 -0.04 7.15 7.07 1ssnA12 TYR 24 HE2 0.09 0.05 -0.07 -0.04 6.85 6.88 1ssnA12 LEU 25 H 0.22 0.37 0.18 -0.55 8.37 8.58 1ssnA12 LEU 25 HA 0.21 0.02 0.83 -0.75 4.35 4.66 1ssnA12 LEU 25 HB2 0.03 -0.04 -0.18 -0.04 1.64 1.41 1ssnA12 LEU 25 HB3 0.15 0.11 0.00 -0.04 1.64 1.86 1ssnA12 LEU 25 HG 0.20 0.16 0.09 -0.04 1.64 2.05 1ssnA12 LEU 25 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 1ssnA12 LEU 25 HD23 0.23 0.00 -0.29 -0.04 0.89 0.79 1ssnA12 MET 26 H 0.17 0.27 0.17 -0.55 8.47 8.54 1ssnA12 MET 26 HA -0.00 0.22 0.86 -0.75 4.52 4.84 1ssnA12 MET 26 HB2 0.17 -0.06 0.04 -0.04 2.15 2.26 1ssnA12 MET 26 HB3 0.07 -0.05 0.05 -0.04 2.03 2.06 1ssnA12 MET 26 HG2 0.12 -0.01 -0.08 -0.04 2.63 2.62 1ssnA12 MET 26 HG3 0.04 0.07 -0.12 -0.04 2.56 2.50 1ssnA12 MET 26 HE3 0.02 0.01 -0.11 -0.04 2.10 1.98 1ssnA12 VAL 27 H -0.13 0.49 0.10 -0.55 8.24 8.15 1ssnA12 VAL 27 HA -0.11 0.18 0.77 -0.75 4.13 4.22 1ssnA12 VAL 27 HB -0.15 -0.01 0.08 -0.04 2.12 2.00 1ssnA12 VAL 27 HG13 -0.85 0.00 -0.12 -0.04 0.97 -0.04 1ssnA12 VAL 27 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.61 1ssnA12 ASN 28 H -0.10 0.28 -0.02 -0.55 8.53 8.14 1ssnA12 ASN 28 HA -0.12 0.20 0.75 -0.75 4.76 4.83 1ssnA12 ASN 28 HB2 -0.18 -0.06 0.05 -0.04 2.88 2.65 1ssnA12 ASN 28 HB3 -0.12 0.08 0.22 -0.04 2.79 2.93 1ssnA12 ASN 28 HD21 -1.23 0.12 0.08 -0.04 7.03 5.96 1ssnA12 ASN 28 HD22 -1.13 -0.29 0.10 -0.04 7.74 6.38 1ssnA12 VAL 29 H 0.05 0.27 0.17 -0.55 8.24 8.18 1ssnA12 VAL 29 HA 0.00 0.01 0.60 -0.75 4.13 3.98 1ssnA12 VAL 29 HB 0.07 -0.03 -0.23 -0.04 2.12 1.89 1ssnA12 VAL 29 HG13 0.03 0.04 -0.28 -0.04 0.97 0.73 1ssnA12 VAL 29 HG23 0.19 -0.00 -0.17 -0.04 0.95 0.92 1ssnA12 THR 30 H 0.01 0.26 -0.32 -0.55 8.28 7.68 1ssnA12 THR 30 HA -0.00 0.12 0.68 -0.75 4.39 4.43 1ssnA12 THR 30 HB 0.00 0.00 0.28 -0.04 4.32 4.56 1ssnA12 THR 30 HG23 0.00 0.00 -0.08 -0.04 1.22 1.11 1ssnA12 GLY 31 H 0.04 0.29 -0.08 -0.55 8.43 8.13 1ssnA12 GLY 31 HA2 0.07 0.12 0.31 -0.51 4.01 4.00 1ssnA12 GLY 31 HA3 0.03 -0.00 0.27 -0.51 4.01 3.80 1ssnA12 VAL 32 H 0.03 0.53 0.37 -0.55 8.24 8.61 1ssnA12 VAL 32 HA -0.00 0.14 0.40 -0.75 4.13 3.91 1ssnA12 VAL 32 HB 0.01 -0.21 -0.16 -0.04 2.12 1.71 1ssnA12 VAL 32 HG13 0.01 0.03 -0.34 -0.04 0.97 0.62 1ssnA12 VAL 32 HG23 0.02 0.03 -0.11 -0.04 0.95 0.84 1ssnA12 ASP 33 H -0.00 0.08 0.16 -0.55 8.40 8.09 1ssnA12 ASP 33 HA 0.00 0.22 0.83 -0.75 4.63 4.93 1ssnA12 ASP 33 HB2 -0.00 -0.25 0.22 -0.04 2.71 2.64 1ssnA12 ASP 33 HB3 -0.00 -0.08 0.26 -0.04 2.70 2.83 1ssnA12 SER 34 H 0.01 0.18 0.18 -0.55 8.46 8.27 1ssnA12 SER 34 HA 0.01 0.12 0.43 -0.75 4.49 4.31 1ssnA12 SER 34 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 1ssnA12 SER 34 HB3 0.01 -0.04 0.12 -0.04 3.93 3.97 1ssnA12 LYS 35 H 0.00 -0.03 -0.11 -0.55 8.42 7.72 1ssnA12 LYS 35 HA 0.00 0.13 0.44 -0.75 4.32 4.14 1ssnA12 LYS 35 HB2 -0.00 -0.18 0.10 -0.04 1.87 1.75 1ssnA12 LYS 35 HB3 0.00 0.09 -0.03 -0.04 1.79 1.82 1ssnA12 LYS 35 HG2 0.00 -0.08 0.07 -0.04 1.46 1.41 1ssnA12 LYS 35 HG3 -0.00 0.04 0.03 -0.04 1.46 1.49 1ssnA12 LYS 35 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1ssnA12 LYS 35 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1ssnA12 LYS 35 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1ssnA12 LYS 35 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1ssnA12 GLY 36 H 0.00 -0.27 -0.15 -0.55 8.43 7.46 1ssnA12 GLY 36 HA2 0.00 0.13 0.14 -0.51 4.01 3.77 1ssnA12 GLY 36 HA3 0.00 0.21 0.70 -0.51 4.01 4.41 1ssnA12 ASN 37 H -0.00 -0.19 0.14 -0.55 8.53 7.93 1ssnA12 ASN 37 HA -0.00 0.20 0.66 -0.75 4.76 4.87 1ssnA12 ASN 37 HB2 -0.01 -0.10 0.16 -0.04 2.88 2.90 1ssnA12 ASN 37 HB3 -0.00 0.15 -0.01 -0.04 2.79 2.88 1ssnA12 ASN 37 HD21 -0.00 -0.03 0.03 -0.04 7.03 6.98 1ssnA12 ASN 37 HD22 -0.00 0.06 -0.04 -0.04 7.74 7.72 1ssnA12 GLU 38 H -0.00 0.20 0.12 -0.55 8.60 8.37 1ssnA12 GLU 38 HA -0.00 0.05 0.22 -0.75 4.29 3.80 1ssnA12 GLU 38 HB2 0.00 -0.02 0.00 -0.04 2.09 2.04 1ssnA12 GLU 38 HB3 0.00 0.04 0.10 -0.04 1.99 2.09 1ssnA12 GLU 38 HG2 -0.00 0.21 -0.38 -0.04 2.34 2.14 1ssnA12 GLU 38 HG3 0.00 -0.17 -0.23 -0.04 2.34 1.91 1ssnA12 LEU 39 H -0.02 0.44 0.42 -0.55 8.37 8.66 1ssnA12 LEU 39 HA -0.03 0.06 0.65 -0.75 4.35 4.28 1ssnA12 LEU 39 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.59 1ssnA12 LEU 39 HB3 -0.06 -0.01 0.04 -0.04 1.64 1.57 1ssnA12 LEU 39 HG -0.03 0.02 0.02 -0.04 1.64 1.60 1ssnA12 LEU 39 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1ssnA12 LEU 39 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.75 1ssnA12 LEU 40 H -0.03 0.07 0.10 -0.55 8.37 7.96 1ssnA12 LEU 40 HA -0.04 0.22 0.41 -0.75 4.35 4.19 1ssnA12 LEU 40 HB2 0.00 -0.12 0.11 -0.04 1.64 1.59 1ssnA12 LEU 40 HB3 -0.03 0.21 0.15 -0.04 1.64 1.93 1ssnA12 LEU 40 HG -0.11 -0.08 0.05 -0.04 1.64 1.46 1ssnA12 LEU 40 HD13 -0.21 -0.03 -0.13 -0.04 0.93 0.52 1ssnA12 LEU 40 HD23 -0.14 0.06 -0.10 -0.04 0.89 0.68 1ssnA12 SER 41 H 0.02 0.27 0.14 -0.55 8.46 8.35 1ssnA12 SER 41 HA 0.03 0.04 0.57 -0.75 4.49 4.38 1ssnA12 SER 41 HB2 0.03 0.25 0.02 -0.04 3.95 4.20 1ssnA12 SER 41 HB3 0.07 0.01 -0.14 -0.04 3.93 3.82 1ssnA12 PRO 42 HA 0.16 0.05 0.54 -0.51 4.44 4.68 1ssnA12 PRO 42 HB2 -0.58 -0.10 0.00 -0.04 2.28 1.56 1ssnA12 PRO 42 HB3 -0.13 0.10 -0.10 -0.04 2.02 1.85 1ssnA12 PRO 42 HG2 -0.46 0.05 -0.11 -0.04 2.03 1.47 1ssnA12 PRO 42 HG3 -0.20 0.03 -0.05 -0.04 2.03 1.77 1ssnA12 PRO 42 HD2 -0.01 0.14 0.14 -0.04 3.68 3.91 1ssnA12 PRO 42 HD3 -0.02 0.05 0.08 -0.04 3.65 3.73 1ssnA12 HIS 43 H -0.23 -0.00 0.01 -0.55 8.41 7.65 1ssnA12 HIS 43 HA -0.08 -0.03 0.23 -0.75 4.63 4.00 1ssnA12 HIS 43 HB2 0.04 0.16 -0.03 -0.04 3.26 3.38 1ssnA12 HIS 43 HB3 -0.02 -0.02 -0.03 -0.04 3.20 3.09 1ssnA12 HIS 43 HD2 -0.01 -0.05 -0.06 -0.04 6.97 6.81 1ssnA12 HIS 43 HE1 -0.00 0.05 -0.07 -0.04 7.75 7.67 1ssnA12 TYR 44 H -0.33 0.01 -0.09 -0.55 8.29 7.34 1ssnA12 TYR 44 HA -0.02 0.24 0.32 -0.75 4.56 4.35 1ssnA12 TYR 44 HB2 0.29 0.02 -0.01 -0.04 3.06 3.32 1ssnA12 TYR 44 HB3 0.12 0.16 -0.11 -0.04 2.98 3.10 1ssnA12 TYR 44 HD2 0.16 0.10 -0.36 -0.04 7.15 7.02 1ssnA12 TYR 44 HE2 0.08 0.04 -0.08 -0.04 6.85 6.84 1ssnA12 VAL 45 H -0.86 0.08 0.08 -0.55 8.24 6.99 1ssnA12 VAL 45 HA -0.18 0.13 0.70 -0.75 4.13 4.03 1ssnA12 VAL 45 HB -0.36 0.03 0.21 -0.04 2.12 1.95 1ssnA12 VAL 45 HG13 -0.22 -0.01 -0.05 -0.04 0.97 0.65 1ssnA12 VAL 45 HG23 0.09 0.02 0.06 -0.04 0.95 1.08 1ssnA12 GLU 46 H -0.49 0.33 0.26 -0.55 8.60 8.15 1ssnA12 GLU 46 HA -0.27 0.14 0.77 -0.75 4.29 4.19 1ssnA12 GLU 46 HB2 -0.13 -0.04 -0.36 -0.04 2.09 1.53 1ssnA12 GLU 46 HB3 -0.17 0.05 -0.08 -0.04 1.99 1.75 1ssnA12 GLU 46 HG2 -0.01 0.05 -0.19 -0.04 2.34 2.15 1ssnA12 GLU 46 HG3 0.04 -0.05 -0.21 -0.04 2.34 2.08 1ssnA12 PHE 47 H 0.04 0.56 0.29 -0.55 8.34 8.69 1ssnA12 PHE 47 HA 0.05 0.17 0.78 -0.75 4.62 4.87 1ssnA12 PHE 47 HB2 0.06 -0.04 -0.08 -0.04 3.15 3.05 1ssnA12 PHE 47 HB3 0.06 0.12 -0.02 -0.04 3.06 3.18 1ssnA12 PHE 47 HD2 0.06 0.04 -0.06 -0.04 7.28 7.27 1ssnA12 PHE 47 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.25 1ssnA12 PHE 47 HZ 0.12 0.00 -0.05 -0.04 7.32 7.35 1ssnA12 PRO 48 HA 0.12 0.09 0.58 -0.51 4.44 4.72 1ssnA12 PRO 48 HB2 0.07 0.10 0.00 -0.04 2.28 2.41 1ssnA12 PRO 48 HB3 0.09 0.04 0.10 -0.04 2.02 2.21 1ssnA12 PRO 48 HG2 0.09 0.05 0.09 -0.04 2.03 2.22 1ssnA12 PRO 48 HG3 0.09 0.03 0.07 -0.04 2.03 2.18 1ssnA12 PRO 48 HD2 0.23 0.10 0.22 -0.04 3.68 4.19 1ssnA12 PRO 48 HD3 0.12 0.11 0.14 -0.04 3.65 3.97 1ssnA12 ILE 49 H 0.04 0.03 -0.08 -0.55 8.25 7.69 1ssnA12 ILE 49 HA -0.03 0.02 0.06 -0.75 4.18 3.48 1ssnA12 ILE 49 HB -0.13 -0.04 -0.05 -0.04 1.89 1.63 1ssnA12 ILE 49 HG12 -0.29 0.04 -0.30 -0.04 1.49 0.90 1ssnA12 ILE 49 HG13 -0.31 -0.02 -0.09 -0.04 1.21 0.75 1ssnA12 ILE 49 HG23 -0.10 0.00 -0.07 -0.04 0.93 0.72 1ssnA12 ILE 49 HD13 -1.06 -0.01 -0.06 -0.04 0.88 -0.28 1ssnA12 LYS 50 H -0.08 0.11 -0.01 -0.55 8.42 7.88 1ssnA12 LYS 50 HA -0.05 0.18 0.69 -0.75 4.32 4.39 1ssnA12 LYS 50 HB2 -0.03 0.07 -0.04 -0.04 1.87 1.83 1ssnA12 LYS 50 HB3 -0.06 -0.08 0.11 -0.04 1.79 1.72 1ssnA12 LYS 50 HG2 -0.05 0.10 -0.24 -0.04 1.46 1.23 1ssnA12 LYS 50 HG3 -0.03 0.02 0.01 -0.04 1.46 1.41 1ssnA12 LYS 50 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1ssnA12 LYS 50 HD3 -0.05 -0.06 -0.03 -0.04 1.68 1.50 1ssnA12 LYS 50 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1ssnA12 LYS 50 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 1ssnA12 PRO 51 HA -0.11 0.02 0.47 -0.51 4.44 4.32 1ssnA12 PRO 51 HB2 -0.06 0.07 -0.12 -0.04 2.28 2.13 1ssnA12 PRO 51 HB3 -0.13 0.05 -0.03 -0.04 2.02 1.87 1ssnA12 PRO 51 HG2 -0.05 0.02 -0.04 -0.04 2.03 1.92 1ssnA12 PRO 51 HG3 -0.07 0.01 -0.03 -0.04 2.03 1.90 1ssnA12 PRO 51 HD2 -0.06 0.13 0.10 -0.04 3.68 3.82 1ssnA12 PRO 51 HD3 -0.11 0.09 -0.15 -0.04 3.65 3.44 1ssnA12 GLY 52 H -0.03 0.26 0.20 -0.55 8.43 8.31 1ssnA12 GLY 52 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.77 1ssnA12 GLY 52 HA3 -0.03 0.12 0.66 -0.51 4.01 4.26 1ssnA12 THR 53 H -0.01 0.08 0.22 -0.55 8.28 8.03 1ssnA12 THR 53 HA -0.03 0.08 0.50 -0.75 4.39 4.19 1ssnA12 THR 53 HB -0.05 0.18 -0.11 -0.04 4.32 4.30 1ssnA12 THR 53 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.06 1ssnA12 THR 54 H -0.03 0.15 0.13 -0.55 8.28 7.98 1ssnA12 THR 54 HA -0.01 0.03 0.39 -0.75 4.39 4.04 1ssnA12 THR 54 HB -0.04 0.02 0.11 -0.04 4.32 4.37 1ssnA12 THR 54 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 1ssnA12 LEU 55 H -0.08 0.43 0.23 -0.55 8.37 8.40 1ssnA12 LEU 55 HA -0.07 0.08 0.81 -0.75 4.35 4.41 1ssnA12 LEU 55 HB2 0.06 0.03 -0.12 -0.04 1.64 1.57 1ssnA12 LEU 55 HB3 -0.03 0.03 0.13 -0.04 1.64 1.73 1ssnA12 LEU 55 HG 0.22 -0.01 -0.02 -0.04 1.64 1.79 1ssnA12 LEU 55 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1ssnA12 LEU 55 HD23 0.08 0.01 0.00 -0.04 0.89 0.93 1ssnA12 THR 56 H -0.13 0.13 0.10 -0.55 8.28 7.83 1ssnA12 THR 56 HA -0.21 0.20 0.81 -0.75 4.39 4.45 1ssnA12 THR 56 HB -0.10 0.13 0.10 -0.04 4.32 4.41 1ssnA12 THR 56 HG23 -0.16 -0.01 -0.26 -0.04 1.22 0.75 1ssnA12 LYS 57 H -0.08 0.38 0.20 -0.55 8.42 8.37 1ssnA12 LYS 57 HA -0.08 0.10 0.36 -0.75 4.32 3.96 1ssnA12 LYS 57 HB2 -0.05 0.03 -0.07 -0.04 1.87 1.74 1ssnA12 LYS 57 HB3 -0.05 -0.03 0.17 -0.04 1.79 1.84 1ssnA12 LYS 57 HG2 -0.05 -0.02 -0.22 -0.04 1.46 1.13 1ssnA12 LYS 57 HG3 -0.06 0.07 0.04 -0.04 1.46 1.47 1ssnA12 LYS 57 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1ssnA12 LYS 57 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1ssnA12 LYS 57 HE2 -0.04 0.14 0.09 -0.04 2.99 3.13 1ssnA12 LYS 57 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1ssnA12 GLU 58 H -0.06 0.18 -0.00 -0.55 8.60 8.16 1ssnA12 GLU 58 HA -0.05 0.08 0.35 -0.75 4.29 3.92 1ssnA12 GLU 58 HB2 0.05 0.06 0.03 -0.04 2.09 2.19 1ssnA12 GLU 58 HB3 -0.01 0.04 0.12 -0.04 1.99 2.11 1ssnA12 GLU 58 HG2 -0.04 -0.02 0.09 -0.04 2.34 2.33 1ssnA12 GLU 58 HG3 -0.03 -0.03 -0.04 -0.04 2.34 2.21 1ssnA12 LYS 59 H -0.15 0.02 -0.36 -0.55 8.42 7.38 1ssnA12 LYS 59 HA -0.63 0.08 0.37 -0.75 4.32 3.39 1ssnA12 LYS 59 HB2 -0.16 -0.03 0.14 -0.04 1.87 1.78 1ssnA12 LYS 59 HB3 -0.23 0.12 -0.00 -0.04 1.79 1.64 1ssnA12 LYS 59 HG2 -0.09 -0.11 -0.04 -0.04 1.46 1.18 1ssnA12 LYS 59 HG3 -0.09 0.07 -0.25 -0.04 1.46 1.14 1ssnA12 LYS 59 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1ssnA12 LYS 59 HD3 -0.04 0.06 0.00 -0.04 1.68 1.66 1ssnA12 LYS 59 HE2 0.15 0.06 -0.05 -0.04 2.99 3.11 1ssnA12 LYS 59 HE3 0.09 -0.07 -0.19 -0.04 2.99 2.78 1ssnA12 ILE 60 H -0.19 0.40 0.00 -0.55 8.25 7.92 1ssnA12 ILE 60 HA -0.06 0.02 0.35 -0.75 4.18 3.74 1ssnA12 ILE 60 HB -0.09 0.08 0.10 -0.04 1.89 1.94 1ssnA12 ILE 60 HG12 -0.06 0.07 0.05 -0.04 1.49 1.51 1ssnA12 ILE 60 HG13 -0.00 0.03 -0.07 -0.04 1.21 1.13 1ssnA12 ILE 60 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.76 1ssnA12 ILE 60 HD13 0.07 -0.00 -0.01 -0.04 0.88 0.89 1ssnA12 GLU 61 H -0.22 0.55 -0.19 -0.55 8.60 8.20 1ssnA12 GLU 61 HA -0.14 0.01 0.29 -0.75 4.29 3.69 1ssnA12 GLU 61 HB2 -0.10 0.07 0.06 -0.04 2.09 2.07 1ssnA12 GLU 61 HB3 -0.13 0.07 0.14 -0.04 1.99 2.03 1ssnA12 GLU 61 HG2 -0.10 0.00 -0.21 -0.04 2.34 1.99 1ssnA12 GLU 61 HG3 -0.08 -0.02 -0.02 -0.04 2.34 2.17 1ssnA12 TYR 62 H -0.42 0.38 -0.05 -0.55 8.29 7.65 1ssnA12 TYR 62 HA -0.81 0.06 0.51 -0.75 4.56 3.56 1ssnA12 TYR 62 HB2 -1.40 -0.02 0.07 -0.04 3.06 1.66 1ssnA12 TYR 62 HB3 -0.45 -0.01 0.10 -0.04 2.98 2.58 1ssnA12 TYR 62 HD2 -0.36 -0.05 -0.14 -0.04 7.15 6.56 1ssnA12 TYR 62 HE2 -0.05 -0.07 -0.07 -0.04 6.85 6.62 1ssnA12 TYR 63 H -0.53 0.39 -0.23 -0.55 8.29 7.37 1ssnA12 TYR 63 HA -0.16 0.03 0.31 -0.75 4.56 3.99 1ssnA12 TYR 63 HB2 -0.38 0.10 0.09 -0.04 3.06 2.83 1ssnA12 TYR 63 HB3 -0.26 0.05 0.13 -0.04 2.98 2.86 1ssnA12 TYR 63 HD2 0.05 -0.03 -0.00 -0.04 7.15 7.13 1ssnA12 TYR 63 HE2 0.01 0.01 -0.05 -0.04 6.85 6.77 1ssnA12 VAL 64 H -0.14 0.60 -0.04 -0.55 8.24 8.11 1ssnA12 VAL 64 HA -0.12 0.09 0.46 -0.75 4.13 3.81 1ssnA12 VAL 64 HB -0.05 -0.06 -0.10 -0.04 2.12 1.87 1ssnA12 VAL 64 HG13 -0.10 0.00 0.09 -0.04 0.97 0.92 1ssnA12 VAL 64 HG23 -0.08 0.04 -0.04 -0.04 0.95 0.83 1ssnA12 GLU 65 H -0.19 0.29 -0.36 -0.55 8.60 7.79 1ssnA12 GLU 65 HA -0.00 -0.00 0.47 -0.75 4.29 4.01 1ssnA12 GLU 65 HB2 -0.46 0.15 0.15 -0.04 2.09 1.89 1ssnA12 GLU 65 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1ssnA12 GLU 65 HG2 -0.09 -0.08 -0.01 -0.04 2.34 2.12 1ssnA12 GLU 65 HG3 -0.14 0.14 0.07 -0.04 2.34 2.36 1ssnA12 TRP 66 H 0.08 0.41 -0.24 -0.55 7.97 7.67 1ssnA12 TRP 66 HA 0.02 0.03 0.50 -0.75 4.62 4.41 1ssnA12 TRP 66 HB2 0.22 0.17 0.13 -0.04 3.23 3.70 1ssnA12 TRP 66 HB3 0.12 -0.04 0.05 -0.04 3.23 3.31 1ssnA12 TRP 66 HD1 0.22 -0.02 -0.03 -0.04 7.22 7.36 1ssnA12 TRP 66 HE1 -0.12 -0.04 -0.05 -0.04 10.20 9.95 1ssnA12 TRP 66 HE3 -0.02 -0.03 -0.39 -0.04 7.59 7.11 1ssnA12 TRP 66 HZ2 -0.17 -0.03 -0.01 -0.04 7.44 7.19 1ssnA12 TRP 66 HZ3 -0.06 0.00 -0.06 -0.04 7.13 6.97 1ssnA12 TRP 66 HH2 -0.04 -0.01 -0.01 -0.04 7.19 7.08 1ssnA12 ALA 67 H 0.19 0.29 -0.32 -0.55 8.40 8.01 1ssnA12 ALA 67 HA 0.17 0.07 0.44 -0.75 4.34 4.27 1ssnA12 ALA 67 HB3 -0.03 0.01 0.20 -0.04 1.41 1.55 1ssnA12 LEU 68 H 0.19 0.41 -0.08 -0.55 8.37 8.34 1ssnA12 LEU 68 HA 0.34 -0.00 0.40 -0.75 4.35 4.34 1ssnA12 LEU 68 HB2 0.38 -0.15 0.10 -0.04 1.64 1.93 1ssnA12 LEU 68 HB3 0.34 -0.01 0.11 -0.04 1.64 2.03 1ssnA12 LEU 68 HG 0.12 0.15 0.13 -0.04 1.64 1.99 1ssnA12 LEU 68 HD13 -0.11 -0.01 -0.14 -0.04 0.93 0.63 1ssnA12 LEU 68 HD23 0.13 -0.03 -0.08 -0.04 0.89 0.87 1ssnA12 ASP 69 H 0.19 0.27 -0.57 -0.55 8.40 7.74 1ssnA12 ASP 69 HA 0.16 0.02 0.39 -0.75 4.63 4.45 1ssnA12 ASP 69 HB2 0.04 0.11 0.10 -0.04 2.71 2.92 1ssnA12 ASP 69 HB3 0.10 0.09 0.14 -0.04 2.70 2.99 1ssnA12 ALA 70 H 0.12 0.53 -0.20 -0.55 8.40 8.31 1ssnA12 ALA 70 HA 0.01 0.04 0.44 -0.75 4.34 4.08 1ssnA12 ALA 70 HB3 0.07 0.01 0.18 -0.04 1.41 1.62 1ssnA12 THR 71 H 0.02 0.31 -0.58 -0.55 8.28 7.48 1ssnA12 THR 71 HA -0.23 0.07 0.35 -0.75 4.39 3.83 1ssnA12 THR 71 HB -0.22 0.22 0.05 -0.04 4.32 4.33 1ssnA12 THR 71 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 1ssnA12 ALA 72 H 0.06 0.43 -0.06 -0.55 8.40 8.28 1ssnA12 ALA 72 HA 0.04 0.13 0.66 -0.75 4.34 4.42 1ssnA12 ALA 72 HB3 0.04 -0.05 -0.02 -0.04 1.41 1.34 1ssnA12 TYR 73 H 0.17 0.23 0.07 -0.55 8.29 8.20 1ssnA12 TYR 73 HA 0.12 0.16 0.78 -0.75 4.56 4.87 1ssnA12 TYR 73 HB2 0.05 0.04 0.19 -0.04 3.06 3.30 1ssnA12 TYR 73 HB3 0.03 0.00 0.21 -0.04 2.98 3.18 1ssnA12 TYR 73 HD2 0.02 -0.04 0.08 -0.04 7.15 7.16 1ssnA12 TYR 73 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78 1ssnA12 LYS 74 H 0.06 -0.05 -0.35 -0.55 8.42 7.52 1ssnA12 LYS 74 HA -0.02 0.15 0.57 -0.75 4.32 4.27 1ssnA12 LYS 74 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 1ssnA12 LYS 74 HB3 0.01 -0.13 0.13 -0.04 1.79 1.76 1ssnA12 LYS 74 HG2 -0.00 0.05 0.04 -0.04 1.46 1.50 1ssnA12 LYS 74 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 1ssnA12 LYS 74 HD2 -0.02 0.07 -0.38 -0.04 1.69 1.32 1ssnA12 LYS 74 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.58 1ssnA12 LYS 74 HE2 -0.01 -0.13 -0.03 -0.04 2.99 2.79 1ssnA12 LYS 74 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1ssnA12 GLU 75 H 0.00 -0.14 -0.02 -0.55 8.60 7.89 1ssnA12 GLU 75 HA -0.04 0.37 0.68 -0.75 4.29 4.54 1ssnA12 GLU 75 HB2 -0.02 -0.22 0.20 -0.04 2.09 2.00 1ssnA12 GLU 75 HB3 -0.02 0.05 0.03 -0.04 1.99 2.00 1ssnA12 GLU 75 HG2 -0.02 -0.10 -0.00 -0.04 2.34 2.18 1ssnA12 GLU 75 HG3 -0.04 0.02 -0.07 -0.04 2.34 2.21 1ssnA12 PHE 76 H 0.03 -0.14 0.11 -0.55 8.34 7.79 1ssnA12 PHE 76 HA -0.01 -0.14 0.34 -0.75 4.62 4.06 1ssnA12 PHE 76 HB2 -0.01 -0.14 -0.48 -0.04 3.15 2.48 1ssnA12 PHE 76 HB3 -0.02 0.22 0.05 -0.04 3.06 3.27 1ssnA12 PHE 76 HD2 0.06 -0.06 -0.04 -0.04 7.28 7.21 1ssnA12 PHE 76 HE2 0.07 -0.04 -0.06 -0.04 7.38 7.31 1ssnA12 PHE 76 HZ 0.06 -0.01 -0.12 -0.04 7.32 7.21 1ssnA12 ARG 77 H 0.26 0.08 0.16 -0.55 8.46 8.41 1ssnA12 ARG 77 HA 0.08 0.22 0.67 -0.75 4.34 4.56 1ssnA12 ARG 77 HB2 0.06 0.00 0.00 -0.04 1.90 1.93 1ssnA12 ARG 77 HB3 0.10 -0.11 0.10 -0.04 1.80 1.85 1ssnA12 ARG 77 HG2 0.05 0.07 -0.01 -0.04 1.67 1.74 1ssnA12 ARG 77 HG3 0.04 -0.02 -0.06 -0.04 1.67 1.58 1ssnA12 ARG 77 HD2 0.05 -0.11 -0.20 -0.04 3.22 2.92 1ssnA12 ARG 77 HD3 0.07 0.07 -0.86 -0.04 3.22 2.47 1ssnA12 VAL 78 H 0.34 -0.18 0.06 -0.55 8.24 7.91 1ssnA12 VAL 78 HA 0.23 -0.04 0.35 -0.75 4.13 3.92 1ssnA12 VAL 78 HB 0.02 0.25 0.23 -0.04 2.12 2.57 1ssnA12 VAL 78 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1ssnA12 VAL 78 HG23 -0.32 -0.01 -0.27 -0.04 0.95 0.32 1ssnA12 VAL 79 H 0.12 0.17 0.08 -0.55 8.24 8.05 1ssnA12 VAL 79 HA 0.05 0.11 0.35 -0.75 4.13 3.89 1ssnA12 VAL 79 HB 0.05 -0.04 -0.13 -0.04 2.12 1.96 1ssnA12 VAL 79 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 1ssnA12 VAL 79 HG23 0.05 -0.04 -0.22 -0.04 0.95 0.70 1ssnA12 GLU 80 H 0.05 0.20 0.00 -0.55 8.60 8.31 1ssnA12 GLU 80 HA 0.02 0.12 0.58 -0.75 4.29 4.26 1ssnA12 GLU 80 HB2 0.02 0.12 -0.22 -0.04 2.09 1.97 1ssnA12 GLU 80 HB3 0.02 -0.09 -0.03 -0.04 1.99 1.85 1ssnA12 GLU 80 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.20 1ssnA12 GLU 80 HG3 0.01 0.10 -0.29 -0.04 2.34 2.12 1ssnA12 LEU 81 H 0.01 0.18 0.06 -0.55 8.37 8.08 1ssnA12 LEU 81 HA 0.02 -0.01 0.74 -0.75 4.35 4.35 1ssnA12 LEU 81 HB2 -0.01 0.08 0.05 -0.04 1.64 1.71 1ssnA12 LEU 81 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 1ssnA12 LEU 81 HG -0.01 -0.05 0.04 -0.04 1.64 1.58 1ssnA12 LEU 81 HD13 -0.03 -0.00 -0.37 -0.04 0.93 0.49 1ssnA12 LEU 81 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1ssnA12 ASP 82 H 0.00 0.42 0.27 -0.55 8.40 8.55 1ssnA12 ASP 82 HA -0.01 0.12 0.52 -0.75 4.63 4.51 1ssnA12 ASP 82 HB2 -0.01 0.05 0.10 -0.04 2.71 2.81 1ssnA12 ASP 82 HB3 -0.01 -0.00 -0.08 -0.04 2.70 2.57 1ssnA12 PRO 83 HA -0.03 0.08 0.34 -0.51 4.44 4.31 1ssnA12 PRO 83 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.20 1ssnA12 PRO 83 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1ssnA12 PRO 83 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.04 1ssnA12 PRO 83 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1ssnA12 PRO 83 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1ssnA12 PRO 83 HD3 -0.01 0.29 0.24 -0.04 3.65 4.13 1ssnA12 SER 84 H -0.03 0.13 -0.20 -0.55 8.46 7.81 1ssnA12 SER 84 HA -0.05 0.08 0.56 -0.75 4.49 4.32 1ssnA12 SER 84 HB2 -0.03 -0.01 0.11 -0.04 3.95 3.97 1ssnA12 SER 84 HB3 -0.06 0.06 0.07 -0.04 3.93 3.96 1ssnA12 ALA 85 H -0.05 0.34 -0.10 -0.55 8.40 8.04 1ssnA12 ALA 85 HA -0.03 -0.00 0.38 -0.75 4.34 3.94 1ssnA12 ALA 85 HB3 -0.04 -0.00 -0.02 -0.04 1.41 1.31 1ssnA12 LYS 86 H -0.01 0.10 0.11 -0.55 8.42 8.06 1ssnA12 LYS 86 HA -0.04 0.23 0.87 -0.75 4.32 4.63 1ssnA12 LYS 86 HB2 -0.01 0.01 -0.08 -0.04 1.87 1.75 1ssnA12 LYS 86 HB3 -0.03 0.04 -0.17 -0.04 1.79 1.58 1ssnA12 LYS 86 HG2 -0.01 -0.15 0.02 -0.04 1.46 1.28 1ssnA12 LYS 86 HG3 0.00 0.25 0.18 -0.04 1.46 1.85 1ssnA12 LYS 86 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 1ssnA12 LYS 86 HD3 -0.00 -0.02 -0.11 -0.04 1.68 1.51 1ssnA12 LYS 86 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.87 1ssnA12 LYS 86 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.86 1ssnA12 ILE 87 H 0.05 0.79 0.29 -0.55 8.25 8.84 1ssnA12 ILE 87 HA 0.08 0.27 0.97 -0.75 4.18 4.75 1ssnA12 ILE 87 HB 0.30 0.09 0.18 -0.04 1.89 2.42 1ssnA12 ILE 87 HG12 0.18 -0.08 -0.08 -0.04 1.49 1.47 1ssnA12 ILE 87 HG13 0.10 0.05 -0.14 -0.04 1.21 1.18 1ssnA12 ILE 87 HG23 0.11 -0.05 -0.11 -0.04 0.93 0.85 1ssnA12 ILE 87 HD13 0.15 -0.04 -0.24 -0.04 0.88 0.71 1ssnA12 GLU 88 H 0.06 0.37 0.16 -0.55 8.60 8.64 1ssnA12 GLU 88 HA 0.04 0.21 0.64 -0.75 4.29 4.44 1ssnA12 GLU 88 HB2 0.05 -0.06 0.21 -0.04 2.09 2.25 1ssnA12 GLU 88 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 1ssnA12 GLU 88 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.29 1ssnA12 GLU 88 HG3 0.03 0.02 -0.17 -0.04 2.34 2.19 1ssnA12 VAL 89 H -0.02 0.41 -0.19 -0.55 8.24 7.89 1ssnA12 VAL 89 HA -0.23 0.00 0.63 -0.75 4.13 3.78 1ssnA12 VAL 89 HB -0.46 -0.06 0.07 -0.04 2.12 1.63 1ssnA12 VAL 89 HG13 -0.21 0.03 0.13 -0.04 0.97 0.88 1ssnA12 VAL 89 HG23 -1.23 -0.01 -0.11 -0.04 0.95 -0.44 1ssnA12 THR 90 H -0.04 0.53 0.41 -0.55 8.28 8.63 1ssnA12 THR 90 HA 0.15 0.07 0.73 -0.75 4.39 4.58 1ssnA12 THR 90 HB 0.05 0.18 0.22 -0.04 4.32 4.74 1ssnA12 THR 90 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 1ssnA12 TYR 91 H 0.16 0.45 0.19 -0.55 8.29 8.53 1ssnA12 TYR 91 HA 0.01 0.08 0.63 -0.75 4.56 4.53 1ssnA12 TYR 91 HB2 0.03 -0.10 0.07 -0.04 3.06 3.01 1ssnA12 TYR 91 HB3 -0.04 0.09 -0.14 -0.04 2.98 2.85 1ssnA12 TYR 91 HD2 0.05 -0.01 0.02 -0.04 7.15 7.16 1ssnA12 TYR 91 HE2 0.02 -0.06 -0.14 -0.04 6.85 6.63 1ssnA12 TYR 92 H 0.22 0.38 -0.04 -0.55 8.29 8.30 1ssnA12 TYR 92 HA 0.00 -0.00 0.28 -0.75 4.56 4.09 1ssnA12 TYR 92 HB2 0.11 -0.06 0.04 -0.04 3.06 3.11 1ssnA12 TYR 92 HB3 0.16 0.20 0.15 -0.04 2.98 3.44 1ssnA12 TYR 92 HD2 0.18 -0.05 -0.00 -0.04 7.15 7.25 1ssnA12 TYR 92 HE2 -0.01 -0.02 -0.16 -0.04 6.85 6.62 1ssnA12 ASP 93 H -0.12 0.05 0.14 -0.55 8.40 7.92 1ssnA12 ASP 93 HA -0.52 0.25 0.56 -0.75 4.63 4.17 1ssnA12 ASP 93 HB2 -0.10 0.09 0.12 -0.04 2.71 2.78 1ssnA12 ASP 93 HB3 -0.04 0.05 -0.19 -0.04 2.70 2.48 1ssnA12 LYS 94 H -0.17 0.24 0.02 -0.55 8.42 7.95 1ssnA12 LYS 94 HA -0.07 0.10 0.44 -0.75 4.32 4.03 1ssnA12 LYS 94 HB2 -0.14 0.07 -0.03 -0.04 1.87 1.73 1ssnA12 LYS 94 HB3 -0.17 0.03 0.15 -0.04 1.79 1.77 1ssnA12 LYS 94 HG2 -0.07 0.03 0.10 -0.04 1.46 1.48 1ssnA12 LYS 94 HG3 -0.04 0.00 0.03 -0.04 1.46 1.41 1ssnA12 LYS 94 HD2 0.00 0.01 0.03 -0.04 1.69 1.68 1ssnA12 LYS 94 HD3 -0.10 0.01 0.01 -0.04 1.68 1.56 1ssnA12 LYS 94 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1ssnA12 LYS 94 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1ssnA12 ASN 95 H -0.06 -0.15 -0.02 -0.55 8.53 7.76 1ssnA12 ASN 95 HA -0.04 0.26 0.76 -0.75 4.76 4.99 1ssnA12 ASN 95 HB2 0.00 -0.20 0.11 -0.04 2.88 2.76 1ssnA12 ASN 95 HB3 -0.01 0.09 0.05 -0.04 2.79 2.88 1ssnA12 ASN 95 HD21 0.04 -0.09 0.01 -0.04 7.03 6.95 1ssnA12 ASN 95 HD22 -0.03 0.14 0.05 -0.04 7.74 7.86 1ssnA12 LYS 96 H -0.06 -0.26 0.16 -0.55 8.42 7.70 1ssnA12 LYS 96 HA -0.06 0.22 0.67 -0.75 4.32 4.40 1ssnA12 LYS 96 HB2 -0.10 0.07 0.01 -0.04 1.87 1.81 1ssnA12 LYS 96 HB3 -0.07 0.13 -0.22 -0.04 1.79 1.59 1ssnA12 LYS 96 HG2 -0.15 -0.16 0.02 -0.04 1.46 1.12 1ssnA12 LYS 96 HG3 -0.35 0.06 -0.08 -0.04 1.46 1.05 1ssnA12 LYS 96 HD2 -0.32 -0.06 -0.01 -0.04 1.69 1.26 1ssnA12 LYS 96 HD3 -0.14 0.07 -0.04 -0.04 1.68 1.52 1ssnA12 LYS 96 HE2 -0.04 0.08 -0.07 -0.04 2.99 2.92 1ssnA12 LYS 96 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 1ssnA12 LYS 97 H -0.11 -0.16 0.15 -0.55 8.42 7.75 1ssnA12 LYS 97 HA -0.12 0.17 0.37 -0.75 4.32 3.98 1ssnA12 LYS 97 HB2 -0.38 -0.05 0.08 -0.04 1.87 1.48 1ssnA12 LYS 97 HB3 0.03 -0.17 0.17 -0.04 1.79 1.77 1ssnA12 LYS 97 HG2 0.30 -0.06 0.04 -0.04 1.46 1.69 1ssnA12 LYS 97 HG3 -0.14 0.41 -0.05 -0.04 1.46 1.64 1ssnA12 LYS 97 HD2 -0.13 0.01 -0.00 -0.04 1.69 1.52 1ssnA12 LYS 97 HD3 -0.09 0.04 0.05 -0.04 1.68 1.64 1ssnA12 LYS 97 HE2 -0.13 -0.06 -0.01 -0.04 2.99 2.75 1ssnA12 LYS 97 HE3 0.24 -0.04 -0.00 -0.04 2.99 3.15 1ssnA12 LYS 98 H -0.03 -0.23 0.08 -0.55 8.42 7.69 1ssnA12 LYS 98 HA 0.08 0.06 0.40 -0.75 4.32 4.10 1ssnA12 LYS 98 HB2 0.00 0.27 -0.03 -0.04 1.87 2.07 1ssnA12 LYS 98 HB3 0.08 -0.06 0.17 -0.04 1.79 1.94 1ssnA12 LYS 98 HG2 0.04 0.12 -0.01 -0.04 1.46 1.56 1ssnA12 LYS 98 HG3 -0.02 -0.25 -0.46 -0.04 1.46 0.70 1ssnA12 LYS 98 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 1ssnA12 LYS 98 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 1ssnA12 LYS 98 HE2 -0.01 -0.00 -0.11 -0.04 2.99 2.83 1ssnA12 LYS 98 HE3 -0.02 -0.07 -0.28 -0.04 2.99 2.58 1ssnA12 GLU 99 H 0.20 0.12 0.16 -0.55 8.60 8.53 1ssnA12 GLU 99 HA 0.12 -0.06 0.17 -0.75 4.29 3.77 1ssnA12 GLU 99 HB2 0.07 -0.00 0.12 -0.04 2.09 2.23 1ssnA12 GLU 99 HB3 0.03 0.02 0.17 -0.04 1.99 2.17 1ssnA12 GLU 99 HG2 0.00 -0.01 -0.27 -0.04 2.34 2.03 1ssnA12 GLU 99 HG3 0.06 -0.02 -0.08 -0.04 2.34 2.26 1ssnA12 GLU 100 H -0.23 0.18 0.14 -0.55 8.60 8.14 1ssnA12 GLU 100 HA -0.12 0.10 0.63 -0.75 4.29 4.15 1ssnA12 GLU 100 HB2 -1.20 0.02 0.08 -0.04 2.09 0.94 1ssnA12 GLU 100 HB3 -0.28 -0.04 -0.01 -0.04 1.99 1.62 1ssnA12 GLU 100 HG2 -0.12 -0.00 0.01 -0.04 2.34 2.18 1ssnA12 GLU 100 HG3 -0.21 0.14 -0.49 -0.04 2.34 1.74 1ssnA12 THR 101 H 0.00 0.22 0.04 -0.55 8.28 7.99 1ssnA12 THR 101 HA 0.10 0.15 0.70 -0.75 4.39 4.59 1ssnA12 THR 101 HB 0.03 -0.00 0.10 -0.04 4.32 4.41 1ssnA12 THR 101 HG23 0.03 -0.00 -0.17 -0.04 1.22 1.04 1ssnA12 LYS 102 H 0.22 0.45 -0.00 -0.55 8.42 8.54 1ssnA12 LYS 102 HA 0.12 0.04 0.58 -0.75 4.32 4.30 1ssnA12 LYS 102 HB2 0.06 -0.02 0.06 -0.04 1.87 1.93 1ssnA12 LYS 102 HB3 -0.04 0.17 0.25 -0.04 1.79 2.12 1ssnA12 LYS 102 HG2 -0.10 -0.00 0.01 -0.04 1.46 1.32 1ssnA12 LYS 102 HG3 0.06 -0.05 -0.11 -0.04 1.46 1.32 1ssnA12 LYS 102 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 1ssnA12 LYS 102 HD3 0.08 0.01 -0.04 -0.04 1.68 1.68 1ssnA12 LYS 102 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.97 1ssnA12 LYS 102 HE3 0.13 -0.01 -0.06 -0.04 2.99 3.02 1ssnA12 SER 103 H 0.07 0.22 0.13 -0.55 8.46 8.34 1ssnA12 SER 103 HA 0.06 0.18 0.57 -0.75 4.49 4.55 1ssnA12 SER 103 HB2 0.03 -0.02 0.18 -0.04 3.95 4.09 1ssnA12 SER 103 HB3 0.02 0.01 0.06 -0.04 3.93 3.97 1ssnA12 PHE 104 H 0.18 0.45 -0.00 -0.55 8.34 8.42 1ssnA12 PHE 104 HA 0.02 0.03 0.49 -0.75 4.62 4.40 1ssnA12 PHE 104 HB2 0.01 -0.06 0.04 -0.04 3.15 3.10 1ssnA12 PHE 104 HB3 0.04 0.06 0.17 -0.04 3.06 3.29 1ssnA12 PHE 104 HD2 0.09 0.01 -0.10 -0.04 7.28 7.24 1ssnA12 PHE 104 HE2 0.08 -0.05 -0.11 -0.04 7.38 7.26 1ssnA12 PHE 104 HZ 0.16 -0.10 -0.16 -0.04 7.32 7.18 1ssnA12 PRO 105 HA -0.21 0.12 0.57 -0.51 4.44 4.41 1ssnA12 PRO 105 HB2 -0.23 -0.01 0.22 -0.04 2.28 2.21 1ssnA12 PRO 105 HB3 -0.19 0.04 0.12 -0.04 2.02 1.95 1ssnA12 PRO 105 HG2 -0.59 -0.01 0.11 -0.04 2.03 1.50 1ssnA12 PRO 105 HG3 -0.24 0.03 0.11 -0.04 2.03 1.89 1ssnA12 PRO 105 HD2 -0.87 0.03 0.16 -0.04 3.68 2.96 1ssnA12 PRO 105 HD3 -0.24 0.23 0.25 -0.04 3.65 3.84 1ssnA12 ILE 106 H -0.35 0.23 0.19 -0.55 8.25 7.78 1ssnA12 ILE 106 HA -0.03 0.06 0.39 -0.75 4.18 3.85 1ssnA12 ILE 106 HB -0.06 0.26 -0.33 -0.04 1.89 1.72 1ssnA12 ILE 106 HG12 -0.04 -0.02 -0.09 -0.04 1.49 1.29 1ssnA12 ILE 106 HG13 -0.04 -0.05 -0.06 -0.04 1.21 1.01 1ssnA12 ILE 106 HG23 -0.07 -0.04 -0.08 -0.04 0.93 0.70 1ssnA12 ILE 106 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 1ssnA12 THR 107 H 0.02 0.23 0.18 -0.55 8.28 8.16 1ssnA12 THR 107 HA -0.01 0.18 0.64 -0.75 4.39 4.45 1ssnA12 THR 107 HB 0.03 -0.04 0.02 -0.04 4.32 4.30 1ssnA12 THR 107 HG23 0.10 0.03 -0.24 -0.04 1.22 1.07 1ssnA12 GLU 108 H -0.01 0.25 0.13 -0.55 8.60 8.42 1ssnA12 GLU 108 HA -0.03 -0.01 0.45 -0.75 4.29 3.94 1ssnA12 GLU 108 HB2 -0.02 0.03 0.11 -0.04 2.09 2.18 1ssnA12 GLU 108 HB3 -0.02 0.06 0.15 -0.04 1.99 2.14 1ssnA12 GLU 108 HG2 -0.01 0.06 -0.13 -0.04 2.34 2.22 1ssnA12 GLU 108 HG3 -0.01 0.06 0.02 -0.04 2.34 2.38 1ssnA12 LYS 109 H -0.02 0.12 -0.34 -0.55 8.42 7.63 1ssnA12 LYS 109 HA -0.05 0.07 0.67 -0.75 4.32 4.26 1ssnA12 LYS 109 HB2 -0.01 0.02 -0.14 -0.04 1.87 1.69 1ssnA12 LYS 109 HB3 -0.00 0.02 0.12 -0.04 1.79 1.88 1ssnA12 LYS 109 HG2 -0.00 0.07 -0.03 -0.04 1.46 1.46 1ssnA12 LYS 109 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1ssnA12 LYS 109 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1ssnA12 LYS 109 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1ssnA12 LYS 109 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1ssnA12 LYS 109 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1ssnA12 GLY 110 H -0.13 0.10 -0.04 -0.55 8.43 7.81 1ssnA12 GLY 110 HA2 0.01 0.09 0.48 -0.51 4.01 4.07 1ssnA12 GLY 110 HA3 -0.37 0.06 0.41 -0.51 4.01 3.60 1ssnA12 PHE 111 H -0.65 0.37 0.19 -0.55 8.34 7.70 1ssnA12 PHE 111 HA -0.02 0.11 0.68 -0.75 4.62 4.64 1ssnA12 PHE 111 HB2 -0.05 0.09 0.06 -0.04 3.15 3.21 1ssnA12 PHE 111 HB3 -0.05 0.10 -0.21 -0.04 3.06 2.86 1ssnA12 PHE 111 HD2 -0.08 0.04 -0.39 -0.04 7.28 6.81 1ssnA12 PHE 111 HE2 -0.41 -0.02 -0.07 -0.04 7.38 6.84 1ssnA12 PHE 111 HZ -0.54 0.03 -0.05 -0.04 7.32 6.72 1ssnA12 VAL 112 H 0.18 0.18 0.13 -0.55 8.24 8.17 1ssnA12 VAL 112 HA 0.07 0.10 0.71 -0.75 4.13 4.26 1ssnA12 VAL 112 HB 0.05 0.02 0.02 -0.04 2.12 2.18 1ssnA12 VAL 112 HG13 0.01 0.03 -0.17 -0.04 0.97 0.81 1ssnA12 VAL 112 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 1ssnA12 VAL 113 H 0.07 0.56 0.26 -0.55 8.24 8.58 1ssnA12 VAL 113 HA 0.18 0.09 0.37 -0.75 4.13 4.02 1ssnA12 VAL 113 HB -0.02 -0.30 0.30 -0.04 2.12 2.06 1ssnA12 VAL 113 HG13 -0.11 0.05 -0.07 -0.04 0.97 0.80 1ssnA12 VAL 113 HG23 0.05 0.07 0.04 -0.04 0.95 1.07 1ssnA12 PRO 114 HA -0.04 0.05 0.41 -0.51 4.44 4.36 1ssnA12 PRO 114 HB2 -0.11 -0.02 0.14 -0.04 2.28 2.26 1ssnA12 PRO 114 HB3 -0.15 0.02 0.14 -0.04 2.02 1.99 1ssnA12 PRO 114 HG2 -0.06 0.16 -0.00 -0.04 2.03 2.09 1ssnA12 PRO 114 HG3 -0.31 -0.01 0.07 -0.04 2.03 1.74 1ssnA12 PRO 114 HD2 0.10 0.04 0.19 -0.04 3.68 3.97 1ssnA12 PRO 114 HD3 -0.10 0.20 0.23 -0.04 3.65 3.93 1ssnA12 ASP 115 H -0.05 0.04 0.14 -0.55 8.40 7.98 1ssnA12 ASP 115 HA -0.04 0.16 0.53 -0.75 4.63 4.53 1ssnA12 ASP 115 HB2 -0.05 -0.03 0.07 -0.04 2.71 2.67 1ssnA12 ASP 115 HB3 -0.04 -0.02 0.11 -0.04 2.70 2.71 1ssnA12 LEU 116 H -0.05 0.21 -0.04 -0.55 8.37 7.94 1ssnA12 LEU 116 HA -0.07 0.13 0.64 -0.75 4.35 4.29 1ssnA12 LEU 116 HB2 -0.03 -0.05 0.04 -0.04 1.64 1.56 1ssnA12 LEU 116 HB3 0.07 0.11 -0.22 -0.04 1.64 1.56 1ssnA12 LEU 116 HG -0.05 0.19 0.04 -0.04 1.64 1.77 1ssnA12 LEU 116 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.81 1ssnA12 LEU 116 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.77 1ssnA12 SER 117 H -0.08 0.14 -0.10 -0.55 8.46 7.87 1ssnA12 SER 117 HA -0.05 0.05 0.34 -0.75 4.49 4.07 1ssnA12 SER 117 HB2 -0.05 0.06 -0.04 -0.04 3.95 3.88 1ssnA12 SER 117 HB3 -0.36 -0.01 -0.05 -0.04 3.93 3.46 1ssnA12 GLU 118 H -0.30 -0.05 0.26 -0.55 8.60 7.96 1ssnA12 GLU 118 HA -0.06 0.16 0.60 -0.75 4.29 4.23 1ssnA12 GLU 118 HB2 -0.01 0.13 -0.19 -0.04 2.09 1.99 1ssnA12 GLU 118 HB3 0.05 -0.14 -0.00 -0.04 1.99 1.85 1ssnA12 GLU 118 HG2 -0.01 0.05 0.00 -0.04 2.34 2.35 1ssnA12 GLU 118 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.27 1ssnA12 HIS 119 H -0.04 0.04 0.17 -0.55 8.41 8.03 1ssnA12 HIS 119 HA -0.02 0.12 0.34 -0.75 4.63 4.32 1ssnA12 HIS 119 HB2 -0.02 -0.11 0.05 -0.04 3.26 3.15 1ssnA12 HIS 119 HB3 -0.01 0.06 0.12 -0.04 3.20 3.33 1ssnA12 HIS 119 HD2 0.02 -0.05 -0.09 -0.04 6.97 6.81 1ssnA12 HIS 119 HE1 0.04 0.06 0.01 -0.04 7.75 7.81 1ssnA12 ILE 120 H -0.74 -0.01 -0.07 -0.55 8.25 6.88 1ssnA12 ILE 120 HA -0.02 -0.01 0.43 -0.75 4.18 3.82 1ssnA12 ILE 120 HB 0.05 -0.04 -0.08 -0.04 1.89 1.78 1ssnA12 ILE 120 HG12 0.09 0.05 -0.11 -0.04 1.49 1.47 1ssnA12 ILE 120 HG13 0.00 -0.00 -0.30 -0.04 1.21 0.86 1ssnA12 ILE 120 HG23 -0.25 0.00 -0.02 -0.04 0.93 0.62 1ssnA12 ILE 120 HD13 0.02 -0.03 -0.48 -0.04 0.88 0.36 1ssnA12 LYS 121 H -0.04 0.03 0.13 -0.55 8.42 7.99 1ssnA12 LYS 121 HA -0.03 0.08 0.19 -0.75 4.32 3.81 1ssnA12 LYS 121 HB2 -0.02 -0.01 0.17 -0.04 1.87 1.97 1ssnA12 LYS 121 HB3 -0.04 0.21 0.08 -0.04 1.79 2.00 1ssnA12 LYS 121 HG2 -0.02 0.05 -0.08 -0.04 1.46 1.37 1ssnA12 LYS 121 HG3 -0.03 0.00 -0.14 -0.04 1.46 1.25 1ssnA12 LYS 121 HD2 -0.02 0.06 -0.15 -0.04 1.69 1.54 1ssnA12 LYS 121 HD3 -0.01 -0.11 -0.21 -0.04 1.68 1.30 1ssnA12 LYS 121 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1ssnA12 LYS 121 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 1ssnA12 ASN 122 H -0.03 0.01 -0.05 -0.55 8.53 7.91 1ssnA12 ASN 122 HA -0.02 0.15 0.38 -0.75 4.76 4.52 1ssnA12 ASN 122 HB2 0.24 0.07 0.10 -0.04 2.88 3.26 1ssnA12 ASN 122 HB3 0.06 -0.12 -0.01 -0.04 2.79 2.68 1ssnA12 ASN 122 HD21 -0.58 -0.14 -0.19 -0.04 7.03 6.07 1ssnA12 ASN 122 HD22 0.22 -0.05 -0.11 -0.04 7.74 7.75 1ssnA12 PRO 123 HA 0.04 -0.04 0.25 -0.51 4.44 4.17 1ssnA12 PRO 123 HB2 0.11 0.11 -0.01 -0.04 2.28 2.44 1ssnA12 PRO 123 HB3 0.10 -0.02 0.06 -0.04 2.02 2.12 1ssnA12 PRO 123 HG2 0.08 -0.09 0.19 -0.04 2.03 2.17 1ssnA12 PRO 123 HG3 0.20 0.10 0.01 -0.04 2.03 2.30 1ssnA12 PRO 123 HD2 -0.11 0.09 -0.01 -0.04 3.68 3.61 1ssnA12 PRO 123 HD3 -0.01 0.03 -0.12 -0.04 3.65 3.50 1ssnA12 GLY 124 H -0.23 0.10 0.14 -0.55 8.43 7.89 1ssnA12 GLY 124 HA2 -0.16 0.01 0.27 -0.51 4.01 3.62 1ssnA12 GLY 124 HA3 0.02 0.15 0.77 -0.51 4.01 4.44 1ssnA12 PHE 125 H 0.28 0.38 0.30 -0.55 8.34 8.74 1ssnA12 PHE 125 HA 0.03 0.08 0.68 -0.75 4.62 4.66 1ssnA12 PHE 125 HB2 0.03 0.01 0.31 -0.04 3.15 3.45 1ssnA12 PHE 125 HB3 0.05 0.03 0.06 -0.04 3.06 3.16 1ssnA12 PHE 125 HD2 -0.01 -0.07 0.01 -0.04 7.28 7.17 1ssnA12 PHE 125 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.26 1ssnA12 PHE 125 HZ -0.07 0.10 -0.09 -0.04 7.32 7.22 1ssnA12 ASN 126 H 0.06 0.37 -0.05 -0.55 8.53 8.37 1ssnA12 ASN 126 HA 0.14 0.02 0.58 -0.75 4.76 4.75 1ssnA12 ASN 126 HB2 0.08 0.00 0.21 -0.04 2.88 3.13 1ssnA12 ASN 126 HB3 0.12 -0.04 0.08 -0.04 2.79 2.91 1ssnA12 ASN 126 HD21 0.06 0.29 0.10 -0.04 7.03 7.43 1ssnA12 ASN 126 HD22 0.05 -0.03 0.02 -0.04 7.74 7.73 1ssnA12 LEU 127 H 0.10 0.62 0.18 -0.55 8.37 8.73 1ssnA12 LEU 127 HA 0.07 0.20 0.75 -0.75 4.35 4.62 1ssnA12 LEU 127 HB2 0.02 0.10 0.33 -0.04 1.64 2.05 1ssnA12 LEU 127 HB3 0.02 -0.05 0.20 -0.04 1.64 1.78 1ssnA12 LEU 127 HG 0.13 -0.03 -0.00 -0.04 1.64 1.70 1ssnA12 LEU 127 HD13 0.14 -0.00 -0.10 -0.04 0.93 0.93 1ssnA12 LEU 127 HD23 0.20 -0.00 -0.18 -0.04 0.89 0.87 1ssnA12 ILE 128 H 0.05 0.27 -0.70 -0.55 8.25 7.32 1ssnA12 ILE 128 HA -0.03 0.12 0.55 -0.75 4.18 4.06 1ssnA12 ILE 128 HB 0.04 0.03 0.03 -0.04 1.89 1.95 1ssnA12 ILE 128 HG12 -0.29 0.05 -0.11 -0.04 1.49 1.10 1ssnA12 ILE 128 HG13 -0.16 -0.09 -0.20 -0.04 1.21 0.72 1ssnA12 ILE 128 HG23 -0.06 0.00 -0.22 -0.04 0.93 0.61 1ssnA12 ILE 128 HD13 0.06 -0.03 -0.33 -0.04 0.88 0.53 1ssnA12 THR 129 H -0.02 0.27 0.14 -0.55 8.28 8.13 1ssnA12 THR 129 HA -0.01 0.17 0.69 -0.75 4.39 4.49 1ssnA12 THR 129 HB -0.02 0.03 0.20 -0.04 4.32 4.49 1ssnA12 THR 129 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.10 1ssnA12 LYS 130 H -0.00 0.28 0.16 -0.55 8.42 8.30 1ssnA12 LYS 130 HA 0.02 0.09 0.63 -0.75 4.32 4.30 1ssnA12 LYS 130 HB2 0.00 0.16 -0.14 -0.04 1.87 1.85 1ssnA12 LYS 130 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 1ssnA12 LYS 130 HG2 0.01 -0.04 -0.20 -0.04 1.46 1.19 1ssnA12 LYS 130 HG3 0.01 0.07 0.08 -0.04 1.46 1.57 1ssnA12 LYS 130 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 1ssnA12 LYS 130 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 1ssnA12 LYS 130 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1ssnA12 LYS 130 HE3 0.00 0.02 -0.04 -0.04 2.99 2.92 1ssnA12 VAL 131 H 0.04 0.52 0.18 -0.55 8.24 8.43 1ssnA12 VAL 131 HA 0.04 0.10 0.77 -0.75 4.13 4.29 1ssnA12 VAL 131 HB 0.09 0.06 -0.09 -0.04 2.12 2.14 1ssnA12 VAL 131 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.74 1ssnA12 VAL 131 HG23 0.17 -0.02 -0.25 -0.04 0.95 0.81 1ssnA12 VAL 132 H 0.05 0.51 0.14 -0.55 8.24 8.39 1ssnA12 VAL 132 HA 0.04 0.28 0.65 -0.75 4.13 4.34 1ssnA12 VAL 132 HB 0.04 -0.10 0.13 -0.04 2.12 2.15 1ssnA12 VAL 132 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.74 1ssnA12 VAL 132 HG23 0.02 0.05 -0.09 -0.04 0.95 0.89 1ssnA12 ILE 133 H 0.03 0.55 0.30 -0.55 8.25 8.58 1ssnA12 ILE 133 HA 0.15 -0.07 0.80 -0.75 4.18 4.30 1ssnA12 ILE 133 HB -0.04 0.14 -0.06 -0.04 1.89 1.89 1ssnA12 ILE 133 HG12 0.27 -0.01 -0.38 -0.04 1.49 1.32 1ssnA12 ILE 133 HG13 0.07 0.22 -0.34 -0.04 1.21 1.12 1ssnA12 ILE 133 HG23 -0.25 -0.04 -0.20 -0.04 0.93 0.40 1ssnA12 ILE 133 HD13 -0.14 0.00 -0.14 -0.04 0.88 0.56 1ssnA12 GLU 134 H 0.09 0.04 0.08 -0.55 8.60 8.26 1ssnA12 GLU 134 HA -0.00 0.16 0.64 -0.75 4.29 4.34 1ssnA12 GLU 134 HB2 0.03 0.05 -0.03 -0.04 2.09 2.10 1ssnA12 GLU 134 HB3 0.05 -0.06 0.08 -0.04 1.99 2.02 1ssnA12 GLU 134 HG2 0.02 0.08 -0.30 -0.04 2.34 2.10 1ssnA12 GLU 134 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 1ssnA12 LYS 135 H -0.04 0.20 -0.00 -0.55 8.42 8.02 1ssnA12 LYS 135 HA -0.08 -0.10 0.54 -0.75 4.32 3.93 1ssnA12 LYS 135 HB2 -0.07 0.05 0.03 -0.04 1.87 1.84 1ssnA12 LYS 135 HB3 -0.11 0.04 0.07 -0.04 1.79 1.75 1ssnA12 LYS 135 HG2 -0.04 -0.05 0.11 -0.04 1.46 1.44 1ssnA12 LYS 135 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 1ssnA12 LYS 135 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.62 1ssnA12 LYS 135 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 1ssnA12 LYS 135 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.92 1ssnA12 LYS 135 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 1ssnA12 LYS 136 H -0.02 -0.04 0.14 -0.55 8.42 7.95 1ssnA12 LYS 136 HA -0.00 0.22 0.54 -0.75 4.32 4.33 1ssnA12 LYS 136 HB2 0.02 0.10 -0.37 -0.04 1.87 1.57 1ssnA12 LYS 136 HB3 0.03 -0.05 -0.14 -0.04 1.79 1.59 1ssnA12 LYS 136 HG2 0.00 0.01 -0.02 -0.04 1.46 1.42 1ssnA12 LYS 136 HG3 0.02 0.02 -0.08 -0.04 1.46 1.38 1ssnA12 LYS 136 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 1ssnA12 LYS 136 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1ssnA12 LYS 136 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.90 1ssnA12 LYS 136 HE3 0.01 -0.02 -0.14 -0.04 2.99 2.80