============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 2 0.840 -7.403 -11.875 4.862 -99.200 -91.000 PHE 16 1.000 -0.672 4.804 2.233 -99.200 -91.000 HIS 26 0.900 13.735 -3.119 -1.738 -99.200 -91.000 PHE 34 1.000 8.349 -3.063 -0.693 -99.200 -91.000 PHE 58 1.000 -7.991 -9.551 -2.824 -99.200 -91.000 HIS 69 0.900 4.962 2.019 -9.975 -99.200 -91.000 TYR 86 0.840 -9.879 -5.674 2.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rgrA7 GLU 62 HA 0.03 -0.02 0.14 -0.75 4.29 3.69 1rgrA7 GLU 62 HB2 0.08 -0.02 0.06 -0.04 2.09 2.18 1rgrA7 GLU 62 HB3 0.05 0.08 0.22 -0.04 1.99 2.30 1rgrA7 GLU 62 HG2 0.05 -0.02 0.06 -0.04 2.34 2.39 1rgrA7 GLU 62 HG3 0.04 0.03 0.08 -0.04 2.34 2.44 1rgrA7 TYR 63 H 0.02 0.27 0.10 -0.55 8.29 8.14 1rgrA7 TYR 63 HA 0.06 0.21 0.76 -0.75 4.56 4.83 1rgrA7 TYR 63 HB2 0.12 -0.06 -0.27 -0.04 3.06 2.81 1rgrA7 TYR 63 HB3 0.08 0.01 -0.23 -0.04 2.98 2.80 1rgrA7 TYR 63 HD2 0.09 0.03 -0.14 -0.04 7.15 7.10 1rgrA7 TYR 63 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 1rgrA7 GLU 64 H 0.11 0.76 0.32 -0.55 8.60 9.24 1rgrA7 GLU 64 HA -0.08 0.12 0.83 -0.75 4.29 4.41 1rgrA7 GLU 64 HB2 0.03 -0.00 0.09 -0.04 2.09 2.16 1rgrA7 GLU 64 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.96 1rgrA7 GLU 64 HG2 -0.04 0.04 -0.13 -0.04 2.34 2.17 1rgrA7 GLU 64 HG3 -0.00 0.02 -0.13 -0.04 2.34 2.19 1rgrA7 GLU 65 H 0.02 0.17 0.16 -0.55 8.60 8.41 1rgrA7 GLU 65 HA 0.21 0.17 0.70 -0.75 4.29 4.62 1rgrA7 GLU 65 HB2 0.11 -0.01 0.11 -0.04 2.09 2.26 1rgrA7 GLU 65 HB3 0.30 0.04 0.00 -0.04 1.99 2.29 1rgrA7 GLU 65 HG2 0.31 0.02 -0.05 -0.04 2.34 2.57 1rgrA7 GLU 65 HG3 0.26 -0.02 -0.17 -0.04 2.34 2.37 1rgrA7 ILE 66 H -0.09 0.83 0.35 -0.55 8.25 8.79 1rgrA7 ILE 66 HA -0.01 0.12 0.85 -0.75 4.18 4.38 1rgrA7 ILE 66 HB -0.04 -0.06 0.03 -0.04 1.89 1.78 1rgrA7 ILE 66 HG12 -0.00 0.06 -0.29 -0.04 1.49 1.22 1rgrA7 ILE 66 HG13 0.01 0.05 -0.42 -0.04 1.21 0.81 1rgrA7 ILE 66 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.71 1rgrA7 ILE 66 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.69 1rgrA7 THR 67 H -0.02 0.22 0.13 -0.55 8.28 8.06 1rgrA7 THR 67 HA -0.05 0.21 1.05 -0.75 4.39 4.85 1rgrA7 THR 67 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 1rgrA7 THR 67 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.13 1rgrA7 LEU 68 H -0.01 0.65 0.31 -0.55 8.37 8.78 1rgrA7 LEU 68 HA 0.02 0.17 0.73 -0.75 4.35 4.52 1rgrA7 LEU 68 HB2 0.04 -0.01 -0.22 -0.04 1.64 1.42 1rgrA7 LEU 68 HB3 0.07 -0.01 -0.08 -0.04 1.64 1.58 1rgrA7 LEU 68 HG 0.06 -0.04 0.02 -0.04 1.64 1.63 1rgrA7 LEU 68 HD13 0.05 0.03 0.01 -0.04 0.93 0.97 1rgrA7 LEU 68 HD23 0.22 -0.04 -0.17 -0.04 0.89 0.86 1rgrA7 GLU 69 H 0.02 0.14 0.15 -0.55 8.60 8.36 1rgrA7 GLU 69 HA -0.00 0.22 0.91 -0.75 4.29 4.67 1rgrA7 GLU 69 HB2 -0.00 -0.10 0.14 -0.04 2.09 2.09 1rgrA7 GLU 69 HB3 -0.01 0.21 0.01 -0.04 1.99 2.16 1rgrA7 GLU 69 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1rgrA7 GLU 69 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 1rgrA7 ARG 70 H -0.01 0.52 -0.51 -0.55 8.46 7.90 1rgrA7 ARG 70 HA -0.06 0.01 0.67 -0.75 4.34 4.20 1rgrA7 ARG 70 HB2 -0.02 -0.00 -0.28 -0.04 1.90 1.56 1rgrA7 ARG 70 HB3 -0.03 -0.11 0.05 -0.04 1.80 1.68 1rgrA7 ARG 70 HG2 -0.08 0.07 -0.08 -0.04 1.67 1.55 1rgrA7 ARG 70 HG3 -0.04 0.15 0.01 -0.04 1.67 1.74 1rgrA7 ARG 70 HD2 -0.04 0.02 0.05 -0.04 3.22 3.21 1rgrA7 ARG 70 HD3 -0.02 -0.15 0.12 -0.04 3.22 3.12 1rgrA7 GLY 71 H -0.08 0.28 -0.01 -0.55 8.43 8.07 1rgrA7 GLY 71 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.74 1rgrA7 GLY 71 HA3 -0.08 -0.23 -0.24 -0.51 4.01 2.95 1rgrA7 ASN 72 H -0.05 -0.27 0.02 -0.55 8.53 7.69 1rgrA7 ASN 72 HA -0.02 0.25 0.55 -0.75 4.76 4.78 1rgrA7 ASN 72 HB2 -0.02 0.07 -0.06 -0.04 2.88 2.83 1rgrA7 ASN 72 HB3 -0.02 -0.11 0.11 -0.04 2.79 2.72 1rgrA7 ASN 72 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 1rgrA7 ASN 72 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 1rgrA7 SER 73 H -0.03 -0.07 0.17 -0.55 8.46 7.99 1rgrA7 SER 73 HA -0.02 0.25 0.78 -0.75 4.49 4.74 1rgrA7 SER 73 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 1rgrA7 SER 73 HB3 -0.02 0.03 0.10 -0.04 3.93 4.00 1rgrA7 GLY 74 H -0.05 -0.22 -0.07 -0.55 8.43 7.54 1rgrA7 GLY 74 HA2 -0.06 0.28 0.58 -0.51 4.01 4.29 1rgrA7 GLY 74 HA3 -0.07 -0.08 0.37 -0.51 4.01 3.71 1rgrA7 LEU 75 H -0.15 0.07 0.10 -0.55 8.37 7.84 1rgrA7 LEU 75 HA -0.18 0.14 0.63 -0.75 4.35 4.18 1rgrA7 LEU 75 HB2 -0.24 0.09 -0.21 -0.04 1.64 1.25 1rgrA7 LEU 75 HB3 -0.63 -0.08 0.04 -0.04 1.64 0.92 1rgrA7 LEU 75 HG -0.16 0.08 -0.01 -0.04 1.64 1.51 1rgrA7 LEU 75 HD13 -0.14 0.02 -0.23 -0.04 0.93 0.54 1rgrA7 LEU 75 HD23 -0.37 -0.03 -0.02 -0.04 0.89 0.42 1rgrA7 GLY 76 H -0.34 0.13 0.22 -0.55 8.43 7.90 1rgrA7 GLY 76 HA2 -0.11 0.13 0.27 -0.51 4.01 3.79 1rgrA7 GLY 76 HA3 -0.11 -0.03 0.82 -0.51 4.01 4.18 1rgrA7 PHE 77 H -0.35 0.12 0.24 -0.55 8.34 7.79 1rgrA7 PHE 77 HA -0.02 -0.15 0.55 -0.75 4.62 4.25 1rgrA7 PHE 77 HB2 -0.02 0.25 0.21 -0.04 3.15 3.54 1rgrA7 PHE 77 HB3 -0.01 0.03 0.23 -0.04 3.06 3.27 1rgrA7 PHE 77 HD2 -0.01 -0.02 -0.26 -0.04 7.28 6.95 1rgrA7 PHE 77 HE2 -0.01 0.04 -0.13 -0.04 7.38 7.24 1rgrA7 PHE 77 HZ -0.01 0.06 -0.11 -0.04 7.32 7.21 1rgrA7 SER 78 H 0.14 0.64 0.22 -0.55 8.46 8.91 1rgrA7 SER 78 HA 0.06 0.14 0.87 -0.75 4.49 4.80 1rgrA7 SER 78 HB2 -0.00 -0.13 0.13 -0.04 3.95 3.91 1rgrA7 SER 78 HB3 -0.02 0.09 -0.05 -0.04 3.93 3.91 1rgrA7 ILE 79 H 0.04 0.22 0.16 -0.55 8.25 8.12 1rgrA7 ILE 79 HA -0.10 0.02 0.87 -0.75 4.18 4.22 1rgrA7 ILE 79 HB -0.01 0.13 -0.06 -0.04 1.89 1.91 1rgrA7 ILE 79 HG12 0.09 -0.01 0.04 -0.04 1.49 1.57 1rgrA7 ILE 79 HG13 0.07 -0.02 0.17 -0.04 1.21 1.38 1rgrA7 ILE 79 HG23 0.14 0.00 -0.20 -0.04 0.93 0.84 1rgrA7 ILE 79 HD13 0.11 0.02 -0.02 -0.04 0.88 0.95 1rgrA7 ALA 80 H -0.40 0.51 0.32 -0.55 8.40 8.28 1rgrA7 ALA 80 HA -0.28 0.11 0.72 -0.75 4.34 4.14 1rgrA7 ALA 80 HB3 -1.19 0.02 0.18 -0.04 1.41 0.38 1rgrA7 GLY 81 H -0.16 0.06 0.26 -0.55 8.43 8.05 1rgrA7 GLY 81 HA2 -0.01 -0.01 0.01 -0.51 4.01 3.48 1rgrA7 GLY 81 HA3 0.02 0.25 0.56 -0.51 4.01 4.33 1rgrA7 GLY 82 H 0.12 0.10 0.13 -0.55 8.43 8.24 1rgrA7 GLY 82 HA2 0.10 0.23 0.61 -0.51 4.01 4.44 1rgrA7 GLY 82 HA3 0.10 0.05 0.41 -0.51 4.01 4.06 1rgrA7 THR 83 H 0.05 0.51 0.10 -0.55 8.28 8.40 1rgrA7 THR 83 HA 0.04 0.12 0.24 -0.75 4.39 4.04 1rgrA7 THR 83 HB 0.02 0.09 -0.05 -0.04 4.32 4.34 1rgrA7 THR 83 HG23 0.02 0.05 -0.07 -0.04 1.22 1.17 1rgrA7 ASP 84 H 0.06 -0.09 -0.32 -0.55 8.40 7.50 1rgrA7 ASP 84 HA 0.04 0.17 0.58 -0.75 4.63 4.67 1rgrA7 ASP 84 HB2 0.04 -0.00 0.06 -0.04 2.71 2.77 1rgrA7 ASP 84 HB3 0.08 -0.19 0.06 -0.04 2.70 2.62 1rgrA7 ASN 85 H 0.09 0.19 -0.32 -0.55 8.53 7.94 1rgrA7 ASN 85 HA 0.03 0.23 0.60 -0.75 4.76 4.86 1rgrA7 ASN 85 HB2 0.04 0.14 -0.09 -0.04 2.88 2.92 1rgrA7 ASN 85 HB3 0.13 -0.23 0.00 -0.04 2.79 2.66 1rgrA7 ASN 85 HD21 -0.47 -0.19 0.13 -0.04 7.03 6.45 1rgrA7 ASN 85 HD22 -0.41 0.05 0.04 -0.04 7.74 7.38 1rgrA7 PRO 86 HA 0.12 -0.05 0.38 -0.51 4.44 4.38 1rgrA7 PRO 86 HB2 0.08 0.08 -0.15 -0.04 2.28 2.25 1rgrA7 PRO 86 HB3 0.08 -0.00 -0.33 -0.04 2.02 1.73 1rgrA7 PRO 86 HG2 0.03 0.00 -0.17 -0.04 2.03 1.85 1rgrA7 PRO 86 HG3 0.04 0.11 -0.11 -0.04 2.03 2.02 1rgrA7 PRO 86 HD2 0.03 0.08 0.02 -0.04 3.68 3.77 1rgrA7 PRO 86 HD3 0.04 0.12 -0.35 -0.04 3.65 3.42 1rgrA7 HIS 87 H 0.32 0.17 0.20 -0.55 8.41 8.56 1rgrA7 HIS 87 HA 0.08 0.11 0.61 -0.75 4.63 4.68 1rgrA7 HIS 87 HB2 0.27 -0.08 0.19 -0.04 3.26 3.60 1rgrA7 HIS 87 HB3 0.43 0.05 0.13 -0.04 3.20 3.77 1rgrA7 HIS 87 HD2 0.07 0.01 0.10 -0.04 6.97 7.11 1rgrA7 HIS 87 HE1 0.03 0.01 -0.00 -0.04 7.75 7.75 1rgrA7 ILE 88 H 0.09 0.08 -0.23 -0.55 8.25 7.64 1rgrA7 ILE 88 HA -0.16 0.17 0.79 -0.75 4.18 4.23 1rgrA7 ILE 88 HB -0.06 -0.03 0.02 -0.04 1.89 1.78 1rgrA7 ILE 88 HG12 -0.21 0.06 -0.03 -0.04 1.49 1.28 1rgrA7 ILE 88 HG13 -0.17 -0.01 -0.19 -0.04 1.21 0.80 1rgrA7 ILE 88 HG23 -0.12 -0.02 -0.01 -0.04 0.93 0.74 1rgrA7 ILE 88 HD13 -0.11 0.05 0.11 -0.04 0.88 0.89 1rgrA7 GLY 89 H -0.07 0.18 0.09 -0.55 8.43 8.09 1rgrA7 GLY 89 HA2 -0.01 0.16 0.57 -0.51 4.01 4.22 1rgrA7 GLY 89 HA3 -0.02 0.06 0.29 -0.51 4.01 3.82 1rgrA7 ASP 90 H -0.05 -0.06 -0.34 -0.55 8.40 7.41 1rgrA7 ASP 90 HA -0.02 0.19 0.66 -0.75 4.63 4.71 1rgrA7 ASP 90 HB2 -0.03 -0.02 -0.02 -0.04 2.71 2.59 1rgrA7 ASP 90 HB3 -0.05 -0.01 -0.02 -0.04 2.70 2.58 1rgrA7 ASP 91 H -0.03 0.09 -0.41 -0.55 8.40 7.51 1rgrA7 ASP 91 HA -0.02 0.23 0.60 -0.75 4.63 4.69 1rgrA7 ASP 91 HB2 -0.05 0.06 -0.25 -0.04 2.71 2.42 1rgrA7 ASP 91 HB3 -0.08 -0.09 0.03 -0.04 2.70 2.52 1rgrA7 PRO 92 HA 0.05 0.04 0.51 -0.51 4.44 4.53 1rgrA7 PRO 92 HB2 0.02 -0.05 0.14 -0.04 2.28 2.34 1rgrA7 PRO 92 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1rgrA7 PRO 92 HG2 0.00 0.03 0.08 -0.04 2.03 2.11 1rgrA7 PRO 92 HG3 0.01 0.06 0.01 -0.04 2.03 2.07 1rgrA7 PRO 92 HD2 -0.00 0.20 -0.10 -0.04 3.68 3.74 1rgrA7 PRO 92 HD3 0.00 0.13 -0.23 -0.04 3.65 3.51 1rgrA7 SER 93 H 0.10 0.35 0.19 -0.55 8.46 8.56 1rgrA7 SER 93 HA 0.04 0.08 0.33 -0.75 4.49 4.19 1rgrA7 SER 93 HB2 0.02 0.07 -0.39 -0.04 3.95 3.61 1rgrA7 SER 93 HB3 0.04 -0.01 -0.18 -0.04 3.93 3.74 1rgrA7 ILE 94 H 0.06 0.29 0.18 -0.55 8.25 8.23 1rgrA7 ILE 94 HA 0.10 0.16 0.38 -0.75 4.18 4.08 1rgrA7 ILE 94 HB 0.04 0.03 0.16 -0.04 1.89 2.08 1rgrA7 ILE 94 HG12 0.03 0.29 0.02 -0.04 1.49 1.80 1rgrA7 ILE 94 HG13 0.02 -0.12 -0.10 -0.04 1.21 0.97 1rgrA7 ILE 94 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 1rgrA7 ILE 94 HD13 0.07 -0.00 -0.25 -0.04 0.88 0.66 1rgrA7 PHE 95 H -0.02 0.30 0.07 -0.55 8.34 8.14 1rgrA7 PHE 95 HA -0.02 0.15 0.76 -0.75 4.62 4.75 1rgrA7 PHE 95 HB2 -0.01 -0.03 -0.15 -0.04 3.15 2.92 1rgrA7 PHE 95 HB3 0.01 0.09 -0.29 -0.04 3.06 2.83 1rgrA7 PHE 95 HD2 0.01 0.27 -0.06 -0.04 7.28 7.46 1rgrA7 PHE 95 HE2 0.01 -0.04 0.06 -0.04 7.38 7.37 1rgrA7 PHE 95 HZ -0.02 -0.02 0.06 -0.04 7.32 7.30 1rgrA7 ILE 96 H -0.03 0.32 0.07 -0.55 8.25 8.06 1rgrA7 ILE 96 HA -0.16 -0.05 0.58 -0.75 4.18 3.79 1rgrA7 ILE 96 HB -0.21 0.37 0.16 -0.04 1.89 2.17 1rgrA7 ILE 96 HG12 -0.32 -0.07 -0.11 -0.04 1.49 0.96 1rgrA7 ILE 96 HG13 -0.24 -0.00 0.02 -0.04 1.21 0.95 1rgrA7 ILE 96 HG23 -0.19 -0.03 -0.06 -0.04 0.93 0.62 1rgrA7 ILE 96 HD13 -1.21 0.01 -0.02 -0.04 0.88 -0.38 1rgrA7 THR 97 H -0.15 0.46 0.43 -0.55 8.28 8.46 1rgrA7 THR 97 HA -0.09 0.13 0.72 -0.75 4.39 4.39 1rgrA7 THR 97 HB -0.09 -0.04 -0.11 -0.04 4.32 4.04 1rgrA7 THR 97 HG23 -0.11 0.01 -0.01 -0.04 1.22 1.07 1rgrA7 LYS 98 H -0.03 0.33 0.24 -0.55 8.42 8.41 1rgrA7 LYS 98 HA -0.00 0.19 0.61 -0.75 4.32 4.37 1rgrA7 LYS 98 HB2 0.00 0.07 0.14 -0.04 1.87 2.04 1rgrA7 LYS 98 HB3 -0.01 0.08 -0.17 -0.04 1.79 1.65 1rgrA7 LYS 98 HG2 0.00 -0.08 -0.08 -0.04 1.46 1.26 1rgrA7 LYS 98 HG3 0.03 -0.07 -0.41 -0.04 1.46 0.97 1rgrA7 LYS 98 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.62 1rgrA7 LYS 98 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.51 1rgrA7 LYS 98 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1rgrA7 LYS 98 HE3 0.01 0.08 -0.15 -0.04 2.99 2.90 1rgrA7 ILE 99 H 0.03 0.26 0.11 -0.55 8.25 8.09 1rgrA7 ILE 99 HA 0.15 0.06 0.94 -0.75 4.18 4.58 1rgrA7 ILE 99 HB 0.06 0.07 -0.05 -0.04 1.89 1.92 1rgrA7 ILE 99 HG12 0.02 -0.09 0.02 -0.04 1.49 1.39 1rgrA7 ILE 99 HG13 0.02 0.01 0.10 -0.04 1.21 1.31 1rgrA7 ILE 99 HG23 0.08 0.01 -0.15 -0.04 0.93 0.83 1rgrA7 ILE 99 HD13 0.02 0.04 -0.06 -0.04 0.88 0.83 1rgrA7 ILE 100 H 0.09 0.23 -0.01 -0.55 8.25 8.01 1rgrA7 ILE 100 HA 0.02 0.15 0.47 -0.75 4.18 4.06 1rgrA7 ILE 100 HB -0.00 -0.21 -0.30 -0.04 1.89 1.33 1rgrA7 ILE 100 HG12 -0.01 0.01 -0.10 -0.04 1.49 1.35 1rgrA7 ILE 100 HG13 0.00 0.10 -0.05 -0.04 1.21 1.23 1rgrA7 ILE 100 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.69 1rgrA7 ILE 100 HD13 0.02 -0.03 -0.31 -0.04 0.88 0.52 1rgrA7 PRO 101 HA 0.01 0.05 0.48 -0.51 4.44 4.47 1rgrA7 PRO 101 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 1rgrA7 PRO 101 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1rgrA7 PRO 101 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1rgrA7 PRO 101 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 1rgrA7 PRO 101 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 1rgrA7 PRO 101 HD3 0.01 0.23 0.30 -0.04 3.65 4.15 1rgrA7 GLY 102 H 0.01 0.16 0.21 -0.55 8.43 8.26 1rgrA7 GLY 102 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 1rgrA7 GLY 102 HA3 -0.01 0.11 0.64 -0.51 4.01 4.25 1rgrA7 GLY 103 H 0.00 0.27 -0.16 -0.55 8.43 8.00 1rgrA7 GLY 103 HA2 -0.04 -0.01 0.54 -0.51 4.01 3.99 1rgrA7 GLY 103 HA3 -0.01 0.19 0.49 -0.51 4.01 4.17 1rgrA7 ALA 104 H -0.06 0.48 0.41 -0.55 8.40 8.69 1rgrA7 ALA 104 HA 0.00 0.09 0.45 -0.75 4.34 4.13 1rgrA7 ALA 104 HB3 -0.02 0.03 0.22 -0.04 1.41 1.60 1rgrA7 ALA 105 H 0.10 0.12 -0.14 -0.55 8.40 7.92 1rgrA7 ALA 105 HA 0.12 0.08 0.51 -0.75 4.34 4.29 1rgrA7 ALA 105 HB3 0.29 0.02 -0.04 -0.04 1.41 1.63 1rgrA7 ALA 106 H 0.07 0.09 -0.21 -0.55 8.40 7.80 1rgrA7 ALA 106 HA 0.03 0.13 0.50 -0.75 4.34 4.24 1rgrA7 ALA 106 HB3 0.03 -0.01 0.05 -0.04 1.41 1.43 1rgrA7 GLN 107 H 0.02 0.13 -0.17 -0.55 8.47 7.91 1rgrA7 GLN 107 HA 0.01 0.06 0.52 -0.75 4.36 4.20 1rgrA7 GLN 107 HB2 0.01 -0.05 0.01 -0.04 2.15 2.07 1rgrA7 GLN 107 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1rgrA7 GLN 107 HG2 0.01 0.08 -0.30 -0.04 2.40 2.15 1rgrA7 GLN 107 HG3 0.00 -0.03 -0.06 -0.04 2.39 2.26 1rgrA7 GLN 107 HE21 0.01 0.05 0.11 -0.04 6.97 7.10 1rgrA7 GLN 107 HE22 -0.00 0.02 0.04 -0.04 7.69 7.70 1rgrA7 ASP 108 H 0.02 0.34 0.04 -0.55 8.40 8.25 1rgrA7 ASP 108 HA 0.01 0.03 0.42 -0.75 4.63 4.34 1rgrA7 ASP 108 HB2 0.02 -0.06 0.24 -0.04 2.71 2.86 1rgrA7 ASP 108 HB3 0.03 0.00 0.23 -0.04 2.70 2.92 1rgrA7 GLY 109 H 0.03 0.19 -0.06 -0.55 8.43 8.03 1rgrA7 GLY 109 HA2 0.01 0.17 0.68 -0.51 4.01 4.36 1rgrA7 GLY 109 HA3 0.02 -0.12 0.35 -0.51 4.01 3.74 1rgrA7 ARG 110 H 0.01 0.06 -0.02 -0.55 8.46 7.96 1rgrA7 ARG 110 HA 0.01 0.11 0.48 -0.75 4.34 4.19 1rgrA7 ARG 110 HB2 0.01 -0.06 0.07 -0.04 1.90 1.88 1rgrA7 ARG 110 HB3 0.01 -0.03 0.15 -0.04 1.80 1.88 1rgrA7 ARG 110 HG2 0.01 0.04 0.14 -0.04 1.67 1.82 1rgrA7 ARG 110 HG3 0.01 0.17 -0.31 -0.04 1.67 1.50 1rgrA7 ARG 110 HD2 0.01 -0.06 0.02 -0.04 3.22 3.14 1rgrA7 ARG 110 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 1rgrA7 LEU 111 H 0.01 0.15 -0.06 -0.55 8.37 7.92 1rgrA7 LEU 111 HA -0.00 0.20 0.70 -0.75 4.35 4.49 1rgrA7 LEU 111 HB2 -0.02 -0.00 0.12 -0.04 1.64 1.69 1rgrA7 LEU 111 HB3 -0.01 0.00 0.00 -0.04 1.64 1.59 1rgrA7 LEU 111 HG -0.04 0.01 -0.28 -0.04 1.64 1.29 1rgrA7 LEU 111 HD13 -0.09 0.02 -0.04 -0.04 0.93 0.78 1rgrA7 LEU 111 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1rgrA7 ARG 112 H -0.02 0.25 0.07 -0.55 8.46 8.21 1rgrA7 ARG 112 HA -0.01 0.16 0.51 -0.75 4.34 4.25 1rgrA7 ARG 112 HB2 0.00 -0.05 0.05 -0.04 1.90 1.86 1rgrA7 ARG 112 HB3 -0.00 0.06 -0.02 -0.04 1.80 1.81 1rgrA7 ARG 112 HG2 0.00 -0.08 -0.52 -0.04 1.67 1.03 1rgrA7 ARG 112 HG3 0.01 0.03 -0.10 -0.04 1.67 1.57 1rgrA7 ARG 112 HD2 -0.01 -0.08 -0.23 -0.04 3.22 2.86 1rgrA7 ARG 112 HD3 0.00 0.21 -0.22 -0.04 3.22 3.16 1rgrA7 VAL 113 H -0.01 0.15 -0.08 -0.55 8.24 7.75 1rgrA7 VAL 113 HA -0.10 0.04 0.20 -0.75 4.13 3.51 1rgrA7 VAL 113 HB -0.04 -0.06 -0.67 -0.04 2.12 1.32 1rgrA7 VAL 113 HG13 -0.01 -0.00 -0.30 -0.04 0.97 0.61 1rgrA7 VAL 113 HG23 0.01 0.08 0.01 -0.04 0.95 1.01 1rgrA7 ASN 114 H 0.03 0.07 -0.02 -0.55 8.53 8.08 1rgrA7 ASN 114 HA 0.17 0.03 0.18 -0.75 4.76 4.40 1rgrA7 ASN 114 HB2 0.04 -0.04 0.12 -0.04 2.88 2.96 1rgrA7 ASN 114 HB3 0.06 0.02 0.08 -0.04 2.79 2.91 1rgrA7 ASN 114 HD21 0.16 -0.01 -0.03 -0.04 7.03 7.12 1rgrA7 ASN 114 HD22 0.27 -0.01 0.01 -0.04 7.74 7.97 1rgrA7 ASP 115 H 0.01 0.56 0.61 -0.55 8.40 9.03 1rgrA7 ASP 115 HA 0.02 0.11 0.64 -0.75 4.63 4.65 1rgrA7 ASP 115 HB2 -0.06 0.12 0.12 -0.04 2.71 2.85 1rgrA7 ASP 115 HB3 -0.02 -0.07 -0.05 -0.04 2.70 2.53 1rgrA7 SER 116 H 0.04 0.31 0.00 -0.55 8.46 8.27 1rgrA7 SER 116 HA 0.11 0.14 0.43 -0.75 4.49 4.40 1rgrA7 SER 116 HB2 0.04 0.19 0.25 -0.04 3.95 4.39 1rgrA7 SER 116 HB3 0.06 0.00 -0.05 -0.04 3.93 3.90 1rgrA7 ILE 117 H 0.03 0.30 0.44 -0.55 8.25 8.48 1rgrA7 ILE 117 HA 0.05 0.06 0.46 -0.75 4.18 3.99 1rgrA7 ILE 117 HB -0.00 0.03 0.07 -0.04 1.89 1.95 1rgrA7 ILE 117 HG12 0.05 -0.05 -0.13 -0.04 1.49 1.32 1rgrA7 ILE 117 HG13 0.05 -0.05 -0.38 -0.04 1.21 0.77 1rgrA7 ILE 117 HG23 0.02 -0.01 0.02 -0.04 0.93 0.92 1rgrA7 ILE 117 HD13 0.05 0.07 -0.01 -0.04 0.88 0.95 1rgrA7 LEU 118 H 0.08 0.60 0.53 -0.55 8.37 9.03 1rgrA7 LEU 118 HA -0.12 0.02 0.92 -0.75 4.35 4.42 1rgrA7 LEU 118 HB2 -0.20 -0.01 -0.01 -0.04 1.64 1.38 1rgrA7 LEU 118 HB3 -0.04 0.03 0.06 -0.04 1.64 1.66 1rgrA7 LEU 118 HG 0.14 0.03 0.08 -0.04 1.64 1.84 1rgrA7 LEU 118 HD13 0.33 -0.05 -0.12 -0.04 0.93 1.05 1rgrA7 LEU 118 HD23 0.11 0.00 -0.11 -0.04 0.89 0.85 1rgrA7 PHE 119 H 0.21 0.40 0.27 -0.55 8.34 8.67 1rgrA7 PHE 119 HA 0.08 0.34 0.82 -0.75 4.62 5.11 1rgrA7 PHE 119 HB2 0.17 -0.03 -0.03 -0.04 3.15 3.22 1rgrA7 PHE 119 HB3 0.16 0.00 -0.29 -0.04 3.06 2.90 1rgrA7 PHE 119 HD2 -0.07 0.02 -0.41 -0.04 7.28 6.78 1rgrA7 PHE 119 HE2 -0.09 0.01 -0.08 -0.04 7.38 7.18 1rgrA7 PHE 119 HZ -0.07 -0.01 -0.06 -0.04 7.32 7.15 1rgrA7 VAL 120 H 0.22 0.60 0.11 -0.55 8.24 8.62 1rgrA7 VAL 120 HA 0.10 0.41 0.89 -0.75 4.13 4.78 1rgrA7 VAL 120 HB 0.07 -0.04 -0.08 -0.04 2.12 2.03 1rgrA7 VAL 120 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 1rgrA7 VAL 120 HG23 0.05 0.01 -0.14 -0.04 0.95 0.84 1rgrA7 ASN 121 H 0.10 0.72 0.18 -0.55 8.53 8.98 1rgrA7 ASN 121 HA 0.12 0.05 0.47 -0.75 4.76 4.65 1rgrA7 ASN 121 HB2 0.09 -0.01 0.37 -0.04 2.88 3.28 1rgrA7 ASN 121 HB3 0.07 0.04 0.10 -0.04 2.79 2.96 1rgrA7 ASN 121 HD21 0.03 0.12 0.21 -0.04 7.03 7.35 1rgrA7 ASN 121 HD22 0.04 0.01 0.12 -0.04 7.74 7.87 1rgrA7 GLU 122 H 0.17 0.32 -0.06 -0.55 8.60 8.49 1rgrA7 GLU 122 HA 0.05 0.08 0.35 -0.75 4.29 4.01 1rgrA7 GLU 122 HB2 0.05 0.14 -0.22 -0.04 2.09 2.01 1rgrA7 GLU 122 HB3 0.06 -0.01 -0.10 -0.04 1.99 1.89 1rgrA7 GLU 122 HG2 -0.06 -0.01 0.08 -0.04 2.34 2.31 1rgrA7 GLU 122 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 1rgrA7 VAL 123 H 0.15 0.11 0.23 -0.55 8.24 8.18 1rgrA7 VAL 123 HA 0.13 0.06 0.56 -0.75 4.13 4.13 1rgrA7 VAL 123 HB 0.08 0.11 0.20 -0.04 2.12 2.47 1rgrA7 VAL 123 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 1rgrA7 VAL 123 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 1rgrA7 ASP 124 H 0.08 0.13 0.16 -0.55 8.40 8.22 1rgrA7 ASP 124 HA -0.57 0.22 0.62 -0.75 4.63 4.14 1rgrA7 ASP 124 HB2 -0.34 0.05 0.03 -0.04 2.71 2.41 1rgrA7 ASP 124 HB3 -0.07 0.02 0.08 -0.04 2.70 2.69 1rgrA7 VAL 125 H -0.16 0.40 0.13 -0.55 8.24 8.06 1rgrA7 VAL 125 HA -0.05 0.08 0.60 -0.75 4.13 4.01 1rgrA7 VAL 125 HB -0.01 -0.04 -0.04 -0.04 2.12 1.99 1rgrA7 VAL 125 HG13 0.00 -0.03 -0.25 -0.04 0.97 0.65 1rgrA7 VAL 125 HG23 -0.00 0.02 -0.22 -0.04 0.95 0.71 1rgrA7 ARG 126 H -0.05 0.20 0.07 -0.55 8.46 8.12 1rgrA7 ARG 126 HA -0.01 0.09 0.50 -0.75 4.34 4.17 1rgrA7 ARG 126 HB2 -0.05 0.07 0.15 -0.04 1.90 2.03 1rgrA7 ARG 126 HB3 -0.07 0.04 0.15 -0.04 1.80 1.87 1rgrA7 ARG 126 HG2 -0.31 0.15 -0.20 -0.04 1.67 1.27 1rgrA7 ARG 126 HG3 -0.15 0.16 -0.26 -0.04 1.67 1.38 1rgrA7 ARG 126 HD2 -0.09 0.03 0.03 -0.04 3.22 3.15 1rgrA7 ARG 126 HD3 -0.19 -0.02 -0.03 -0.04 3.22 2.95 1rgrA7 GLU 127 H -0.06 0.20 0.21 -0.55 8.60 8.40 1rgrA7 GLU 127 HA 0.00 0.05 0.53 -0.75 4.29 4.11 1rgrA7 GLU 127 HB2 -0.02 0.06 0.19 -0.04 2.09 2.28 1rgrA7 GLU 127 HB3 -0.03 0.00 0.25 -0.04 1.99 2.17 1rgrA7 GLU 127 HG2 0.00 -0.07 0.07 -0.04 2.34 2.30 1rgrA7 GLU 127 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 1rgrA7 VAL 128 H 0.01 0.42 0.02 -0.55 8.24 8.14 1rgrA7 VAL 128 HA -0.01 0.15 0.57 -0.75 4.13 4.09 1rgrA7 VAL 128 HB -0.03 0.44 -0.26 -0.04 2.12 2.23 1rgrA7 VAL 128 HG13 -0.01 -0.02 -0.48 -0.04 0.97 0.42 1rgrA7 VAL 128 HG23 -0.02 -0.01 0.07 -0.04 0.95 0.95 1rgrA7 THR 129 H -0.01 0.26 0.13 -0.55 8.28 8.12 1rgrA7 THR 129 HA 0.04 -0.09 0.63 -0.75 4.39 4.22 1rgrA7 THR 129 HB -0.05 -0.00 0.14 -0.04 4.32 4.37 1rgrA7 THR 129 HG23 -0.05 -0.05 0.01 -0.04 1.22 1.09 1rgrA7 HIS 130 H 0.13 0.12 0.16 -0.55 8.41 8.28 1rgrA7 HIS 130 HA 0.00 0.12 0.43 -0.75 4.63 4.43 1rgrA7 HIS 130 HB2 -0.02 0.17 0.04 -0.04 3.26 3.42 1rgrA7 HIS 130 HB3 -0.00 -0.13 0.18 -0.04 3.20 3.20 1rgrA7 HIS 130 HD2 -0.01 0.01 -0.15 -0.04 6.97 6.77 1rgrA7 HIS 130 HE1 0.00 0.06 -0.02 -0.04 7.75 7.75 1rgrA7 SER 131 H -0.62 0.05 -0.36 -0.55 8.46 6.98 1rgrA7 SER 131 HA -0.34 0.11 0.45 -0.75 4.49 3.96 1rgrA7 SER 131 HB2 -0.18 0.02 -0.00 -0.04 3.95 3.75 1rgrA7 SER 131 HB3 -0.16 0.09 0.02 -0.04 3.93 3.84 1rgrA7 ALA 132 H -0.12 0.25 -0.21 -0.55 8.40 7.78 1rgrA7 ALA 132 HA -0.04 0.11 0.57 -0.75 4.34 4.23 1rgrA7 ALA 132 HB3 -0.03 0.05 0.04 -0.04 1.41 1.43 1rgrA7 ALA 133 H -0.05 0.22 -0.28 -0.55 8.40 7.74 1rgrA7 ALA 133 HA 0.01 0.10 0.54 -0.75 4.34 4.23 1rgrA7 ALA 133 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1rgrA7 VAL 134 H -0.02 0.63 0.04 -0.55 8.24 8.34 1rgrA7 VAL 134 HA 0.04 0.01 0.49 -0.75 4.13 3.92 1rgrA7 VAL 134 HB 0.04 0.04 0.14 -0.04 2.12 2.30 1rgrA7 VAL 134 HG13 -0.05 0.01 0.05 -0.04 0.97 0.94 1rgrA7 VAL 134 HG23 0.02 -0.01 0.04 -0.04 0.95 0.95 1rgrA7 GLU 135 H -0.03 0.18 -0.55 -0.55 8.60 7.65 1rgrA7 GLU 135 HA -0.01 0.05 0.43 -0.75 4.29 4.00 1rgrA7 GLU 135 HB2 -0.03 0.18 0.17 -0.04 2.09 2.36 1rgrA7 GLU 135 HB3 -0.02 0.06 0.12 -0.04 1.99 2.11 1rgrA7 GLU 135 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 1rgrA7 GLU 135 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1rgrA7 ALA 136 H 0.00 0.44 -0.18 -0.55 8.40 8.12 1rgrA7 ALA 136 HA 0.02 0.06 0.46 -0.75 4.34 4.13 1rgrA7 ALA 136 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1rgrA7 LEU 137 H 0.03 0.50 -0.21 -0.55 8.37 8.15 1rgrA7 LEU 137 HA 0.06 0.03 0.49 -0.75 4.35 4.17 1rgrA7 LEU 137 HB2 0.06 0.15 0.14 -0.04 1.64 1.95 1rgrA7 LEU 137 HB3 0.06 -0.06 -0.06 -0.04 1.64 1.53 1rgrA7 LEU 137 HG 0.21 -0.03 -0.05 -0.04 1.64 1.73 1rgrA7 LEU 137 HD13 0.07 0.00 -0.09 -0.04 0.93 0.88 1rgrA7 LEU 137 HD23 0.26 -0.03 -0.15 -0.04 0.89 0.93 1rgrA7 LYS 138 H -0.00 0.43 -0.15 -0.55 8.42 8.15 1rgrA7 LYS 138 HA -0.03 0.04 0.55 -0.75 4.32 4.12 1rgrA7 LYS 138 HB2 -0.03 0.00 0.04 -0.04 1.87 1.84 1rgrA7 LYS 138 HB3 -0.04 -0.07 0.08 -0.04 1.79 1.72 1rgrA7 LYS 138 HG2 -0.01 0.14 0.26 -0.04 1.46 1.80 1rgrA7 LYS 138 HG3 -0.01 0.08 -0.07 -0.04 1.46 1.42 1rgrA7 LYS 138 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1rgrA7 LYS 138 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1rgrA7 LYS 138 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1rgrA7 LYS 138 HE3 -0.02 0.01 -0.26 -0.04 2.99 2.68 1rgrA7 GLU 139 H 0.00 0.26 -0.30 -0.55 8.60 8.02 1rgrA7 GLU 139 HA 0.00 0.04 0.48 -0.75 4.29 4.06 1rgrA7 GLU 139 HB2 0.00 0.10 0.10 -0.04 2.09 2.26 1rgrA7 GLU 139 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 1rgrA7 GLU 139 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.24 1rgrA7 GLU 139 HG3 0.01 0.02 -0.06 -0.04 2.34 2.28 1rgrA7 ALA 140 H 0.01 0.15 -0.56 -0.55 8.40 7.45 1rgrA7 ALA 140 HA 0.02 0.02 0.52 -0.75 4.34 4.14 1rgrA7 ALA 140 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1rgrA7 GLY 141 H -0.00 0.24 -0.63 -0.55 8.43 7.49 1rgrA7 GLY 141 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1rgrA7 GLY 141 HA3 -0.00 0.10 0.04 -0.51 4.01 3.63 1rgrA7 SER 142 H -0.01 0.16 0.07 -0.55 8.46 8.14 1rgrA7 SER 142 HA -0.01 0.14 0.39 -0.75 4.49 4.25 1rgrA7 SER 142 HB2 -0.00 0.19 0.18 -0.04 3.95 4.28 1rgrA7 SER 142 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.96 1rgrA7 ILE 143 H -0.00 0.57 -0.79 -0.55 8.25 7.48 1rgrA7 ILE 143 HA 0.00 0.05 0.87 -0.75 4.18 4.35 1rgrA7 ILE 143 HB 0.00 -0.01 -0.05 -0.04 1.89 1.79 1rgrA7 ILE 143 HG12 0.01 0.12 0.16 -0.04 1.49 1.74 1rgrA7 ILE 143 HG13 0.01 -0.06 0.02 -0.04 1.21 1.13 1rgrA7 ILE 143 HG23 0.00 0.00 -0.09 -0.04 0.93 0.80 1rgrA7 ILE 143 HD13 0.00 -0.02 0.06 -0.04 0.88 0.88 1rgrA7 VAL 144 H 0.00 0.39 0.02 -0.55 8.24 8.10 1rgrA7 VAL 144 HA 0.01 0.08 0.66 -0.75 4.13 4.13 1rgrA7 VAL 144 HB 0.05 -0.02 -0.11 -0.04 2.12 1.99 1rgrA7 VAL 144 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1rgrA7 VAL 144 HG23 0.06 -0.03 -0.28 -0.04 0.95 0.66 1rgrA7 ARG 145 H -0.01 0.20 0.14 -0.55 8.46 8.24 1rgrA7 ARG 145 HA -0.15 0.16 0.80 -0.75 4.34 4.39 1rgrA7 ARG 145 HB2 0.02 -0.21 0.33 -0.04 1.90 2.00 1rgrA7 ARG 145 HB3 -0.10 0.07 0.07 -0.04 1.80 1.80 1rgrA7 ARG 145 HG2 0.01 0.02 -0.03 -0.04 1.67 1.63 1rgrA7 ARG 145 HG3 0.02 0.09 -0.00 -0.04 1.67 1.74 1rgrA7 ARG 145 HD2 0.09 -0.02 0.13 -0.04 3.22 3.38 1rgrA7 ARG 145 HD3 0.14 0.03 0.05 -0.04 3.22 3.40 1rgrA7 LEU 146 H -0.22 0.60 0.23 -0.55 8.37 8.43 1rgrA7 LEU 146 HA -0.11 0.08 0.72 -0.75 4.35 4.29 1rgrA7 LEU 146 HB2 -0.07 0.11 0.12 -0.04 1.64 1.77 1rgrA7 LEU 146 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.49 1rgrA7 LEU 146 HG 0.00 0.03 -0.20 -0.04 1.64 1.42 1rgrA7 LEU 146 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.85 1rgrA7 LEU 146 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.78 1rgrA7 TYR 147 H 0.04 0.47 0.31 -0.55 8.29 8.56 1rgrA7 TYR 147 HA 0.15 0.27 0.88 -0.75 4.56 5.10 1rgrA7 TYR 147 HB2 0.24 -0.12 0.17 -0.04 3.06 3.30 1rgrA7 TYR 147 HB3 0.31 0.01 -0.06 -0.04 2.98 3.20 1rgrA7 TYR 147 HD2 0.19 -0.03 -0.23 -0.04 7.15 7.04 1rgrA7 TYR 147 HE2 0.07 0.01 -0.24 -0.04 6.85 6.65 1rgrA7 VAL 148 H 0.19 0.71 0.23 -0.55 8.24 8.81 1rgrA7 VAL 148 HA 0.11 0.19 0.73 -0.75 4.13 4.41 1rgrA7 VAL 148 HB 0.04 -0.07 -0.42 -0.04 2.12 1.63 1rgrA7 VAL 148 HG13 0.00 -0.01 -0.34 -0.04 0.97 0.58 1rgrA7 VAL 148 HG23 0.03 0.04 -0.05 -0.04 0.95 0.93 1rgrA7 MET 149 H 0.09 0.56 0.25 -0.55 8.47 8.82 1rgrA7 MET 149 HA 0.12 0.29 1.11 -0.75 4.52 5.28 1rgrA7 MET 149 HB2 0.09 0.16 -0.07 -0.04 2.15 2.29 1rgrA7 MET 149 HB3 0.15 -0.08 -0.11 -0.04 2.03 1.95 1rgrA7 MET 149 HG2 0.06 0.03 0.08 -0.04 2.63 2.76 1rgrA7 MET 149 HG3 0.04 -0.05 -0.16 -0.04 2.56 2.35 1rgrA7 MET 149 HE3 0.01 -0.01 -0.06 -0.04 2.10 1.99 1rgrA7 ARG 150 H 0.05 0.50 0.26 -0.55 8.46 8.72 1rgrA7 ARG 150 HA 0.02 0.08 0.86 -0.75 4.34 4.54 1rgrA7 ARG 150 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 1rgrA7 ARG 150 HB3 0.02 0.02 0.13 -0.04 1.80 1.93 1rgrA7 ARG 150 HG2 0.00 -0.01 -0.22 -0.04 1.67 1.40 1rgrA7 ARG 150 HG3 0.00 0.02 0.01 -0.04 1.67 1.67 1rgrA7 ARG 150 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 1rgrA7 ARG 150 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1rgrA7 ARG 151 H 0.00 0.16 0.01 -0.55 8.46 8.08 1rgrA7 ARG 151 HA 0.01 0.17 0.69 -0.75 4.34 4.46 1rgrA7 ARG 151 HB2 0.00 -0.00 -0.10 -0.04 1.90 1.76 1rgrA7 ARG 151 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.79 1rgrA7 ARG 151 HG2 -0.01 -0.03 -0.11 -0.04 1.67 1.48 1rgrA7 ARG 151 HG3 -0.01 0.00 -0.32 -0.04 1.67 1.30 1rgrA7 ARG 151 HD2 0.00 0.18 -0.11 -0.04 3.22 3.24 1rgrA7 ARG 151 HD3 0.01 -0.02 -0.13 -0.04 3.22 3.03 1rgrA7 LYS 152 H 0.00 0.26 0.06 -0.55 8.42 8.19 1rgrA7 LYS 152 HA -0.01 0.13 0.75 -0.75 4.32 4.44 1rgrA7 LYS 152 HB2 -0.00 -0.03 0.01 -0.04 1.87 1.80 1rgrA7 LYS 152 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 1rgrA7 LYS 152 HG2 -0.00 0.00 -0.18 -0.04 1.46 1.24 1rgrA7 LYS 152 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1rgrA7 LYS 152 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1rgrA7 LYS 152 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 1rgrA7 LYS 152 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1rgrA7 LYS 152 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1rgrA7 PRO 153 HA -0.00 0.06 0.35 -0.51 4.44 4.34 1rgrA7 PRO 153 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 1rgrA7 PRO 153 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 1rgrA7 PRO 153 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 1rgrA7 PRO 153 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1rgrA7 PRO 153 HD2 0.01 0.14 0.21 -0.04 3.68 3.99 1rgrA7 PRO 153 HD3 0.01 0.06 0.23 -0.04 3.65 3.91 1rgrA7 PRO 154 HA -0.01 0.13 0.16 -0.51 4.44 4.21 1rgrA7 PRO 154 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 1rgrA7 PRO 154 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 1rgrA7 PRO 154 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 1rgrA7 PRO 154 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 1rgrA7 PRO 154 HD2 -0.00 0.04 0.15 -0.04 3.68 3.82 1rgrA7 PRO 154 HD3 -0.01 0.27 0.30 -0.04 3.65 4.17