============================================================================= 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 -6.201 -12.367 5.231 -99.200 -91.000 PHE 16 1.000 -1.297 5.603 2.369 -99.200 -91.000 HIS 26 0.900 14.116 -0.516 -2.797 -99.200 -91.000 PHE 34 1.000 6.982 -5.228 -0.053 -99.200 -91.000 PHE 58 1.000 -5.972 -9.525 -2.949 -99.200 -91.000 HIS 69 0.900 5.085 2.245 -9.523 -99.200 -91.000 TYR 86 0.840 -8.562 -6.440 2.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rgrA8 GLU 62 HA 0.02 -0.07 0.22 -0.75 4.29 3.71 1rgrA8 GLU 62 HB2 -0.03 0.00 0.06 -0.04 2.09 2.07 1rgrA8 GLU 62 HB3 -0.04 -0.02 -0.02 -0.04 1.99 1.87 1rgrA8 GLU 62 HG2 -0.10 -0.00 -0.03 -0.04 2.34 2.17 1rgrA8 GLU 62 HG3 -0.18 0.12 -0.17 -0.04 2.34 2.07 1rgrA8 TYR 63 H -0.16 0.14 0.10 -0.55 8.29 7.81 1rgrA8 TYR 63 HA -0.01 0.31 0.83 -0.75 4.56 4.94 1rgrA8 TYR 63 HB2 0.02 -0.04 -0.27 -0.04 3.06 2.74 1rgrA8 TYR 63 HB3 -0.03 -0.02 -0.14 -0.04 2.98 2.75 1rgrA8 TYR 63 HD2 0.06 -0.00 -0.16 -0.04 7.15 7.01 1rgrA8 TYR 63 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 1rgrA8 GLU 64 H 0.08 0.71 0.29 -0.55 8.60 9.13 1rgrA8 GLU 64 HA -0.05 0.11 0.78 -0.75 4.29 4.37 1rgrA8 GLU 64 HB2 -0.00 -0.00 0.13 -0.04 2.09 2.18 1rgrA8 GLU 64 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.95 1rgrA8 GLU 64 HG2 -0.03 0.00 -0.18 -0.04 2.34 2.08 1rgrA8 GLU 64 HG3 -0.02 0.01 0.00 -0.04 2.34 2.29 1rgrA8 GLU 65 H 0.03 0.18 0.18 -0.55 8.60 8.44 1rgrA8 GLU 65 HA -0.00 0.26 0.91 -0.75 4.29 4.70 1rgrA8 GLU 65 HB2 0.01 0.02 -0.00 -0.04 2.09 2.07 1rgrA8 GLU 65 HB3 0.37 -0.01 0.01 -0.04 1.99 2.32 1rgrA8 GLU 65 HG2 0.11 0.02 0.06 -0.04 2.34 2.48 1rgrA8 GLU 65 HG3 0.03 -0.03 0.20 -0.04 2.34 2.50 1rgrA8 ILE 66 H -0.16 0.80 0.32 -0.55 8.25 8.67 1rgrA8 ILE 66 HA -0.05 0.11 0.84 -0.75 4.18 4.33 1rgrA8 ILE 66 HB -0.09 -0.04 0.03 -0.04 1.89 1.75 1rgrA8 ILE 66 HG12 -0.05 0.01 -0.11 -0.04 1.49 1.30 1rgrA8 ILE 66 HG13 -0.04 0.08 -0.33 -0.04 1.21 0.88 1rgrA8 ILE 66 HG23 -0.05 0.00 -0.21 -0.04 0.93 0.64 1rgrA8 ILE 66 HD13 -0.04 0.02 -0.23 -0.04 0.88 0.58 1rgrA8 THR 67 H -0.05 0.21 0.13 -0.55 8.28 8.02 1rgrA8 THR 67 HA -0.07 0.20 0.98 -0.75 4.39 4.74 1rgrA8 THR 67 HB -0.02 0.01 0.08 -0.04 4.32 4.34 1rgrA8 THR 67 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 1rgrA8 LEU 68 H -0.02 0.75 0.28 -0.55 8.37 8.83 1rgrA8 LEU 68 HA 0.01 0.14 0.82 -0.75 4.35 4.57 1rgrA8 LEU 68 HB2 -0.03 0.01 -0.28 -0.04 1.64 1.30 1rgrA8 LEU 68 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 1rgrA8 LEU 68 HG 0.04 0.02 -0.07 -0.04 1.64 1.60 1rgrA8 LEU 68 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.69 1rgrA8 LEU 68 HD23 0.23 -0.03 -0.61 -0.04 0.89 0.44 1rgrA8 GLU 69 H 0.03 0.16 0.15 -0.55 8.60 8.39 1rgrA8 GLU 69 HA 0.02 0.13 0.76 -0.75 4.29 4.45 1rgrA8 GLU 69 HB2 0.02 -0.04 0.21 -0.04 2.09 2.23 1rgrA8 GLU 69 HB3 0.02 0.15 0.09 -0.04 1.99 2.21 1rgrA8 GLU 69 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.23 1rgrA8 GLU 69 HG3 0.01 -0.01 0.05 -0.04 2.34 2.36 1rgrA8 ARG 70 H 0.03 0.51 0.24 -0.55 8.46 8.68 1rgrA8 ARG 70 HA 0.03 -0.14 0.42 -0.75 4.34 3.90 1rgrA8 ARG 70 HB2 0.04 -0.10 -0.08 -0.04 1.90 1.73 1rgrA8 ARG 70 HB3 0.01 0.07 -0.09 -0.04 1.80 1.74 1rgrA8 ARG 70 HG2 -0.05 -0.35 0.10 -0.04 1.67 1.33 1rgrA8 ARG 70 HG3 -0.01 0.06 -0.05 -0.04 1.67 1.63 1rgrA8 ARG 70 HD2 -0.01 0.15 -0.16 -0.04 3.22 3.15 1rgrA8 ARG 70 HD3 -0.03 0.10 -0.38 -0.04 3.22 2.88 1rgrA8 GLY 71 H -0.05 -0.05 0.28 -0.55 8.43 8.06 1rgrA8 GLY 71 HA2 -0.02 0.08 0.46 -0.51 4.01 4.03 1rgrA8 GLY 71 HA3 -0.04 -0.04 0.44 -0.51 4.01 3.85 1rgrA8 ASN 72 H -0.03 -0.06 0.14 -0.55 8.53 8.03 1rgrA8 ASN 72 HA -0.01 0.25 0.83 -0.75 4.76 5.07 1rgrA8 ASN 72 HB2 -0.01 -0.11 0.16 -0.04 2.88 2.87 1rgrA8 ASN 72 HB3 -0.01 0.03 0.03 -0.04 2.79 2.80 1rgrA8 ASN 72 HD21 -0.01 -0.09 -0.07 -0.04 7.03 6.81 1rgrA8 ASN 72 HD22 -0.00 0.05 -0.07 -0.04 7.74 7.68 1rgrA8 SER 73 H -0.02 0.01 0.19 -0.55 8.46 8.08 1rgrA8 SER 73 HA -0.02 0.17 0.66 -0.75 4.49 4.55 1rgrA8 SER 73 HB2 -0.02 0.02 0.07 -0.04 3.95 3.99 1rgrA8 SER 73 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 1rgrA8 GLY 74 H -0.04 0.01 -0.08 -0.55 8.43 7.77 1rgrA8 GLY 74 HA2 -0.06 0.22 0.30 -0.51 4.01 3.96 1rgrA8 GLY 74 HA3 -0.07 -0.04 0.34 -0.51 4.01 3.72 1rgrA8 LEU 75 H -0.17 0.10 0.05 -0.55 8.37 7.80 1rgrA8 LEU 75 HA -0.17 0.04 0.92 -0.75 4.35 4.38 1rgrA8 LEU 75 HB2 -0.60 -0.09 0.21 -0.04 1.64 1.11 1rgrA8 LEU 75 HB3 -0.89 0.02 0.09 -0.04 1.64 0.82 1rgrA8 LEU 75 HG -0.12 0.14 -0.10 -0.04 1.64 1.52 1rgrA8 LEU 75 HD13 -0.09 0.01 -0.26 -0.04 0.93 0.55 1rgrA8 LEU 75 HD23 -0.03 0.04 -0.15 -0.04 0.89 0.70 1rgrA8 GLY 76 H -0.50 0.11 0.24 -0.55 8.43 7.73 1rgrA8 GLY 76 HA2 -0.11 0.18 0.37 -0.51 4.01 3.94 1rgrA8 GLY 76 HA3 -0.10 -0.24 0.83 -0.51 4.01 3.98 1rgrA8 PHE 77 H -0.45 0.07 0.26 -0.55 8.34 7.67 1rgrA8 PHE 77 HA 0.02 -0.15 0.66 -0.75 4.62 4.39 1rgrA8 PHE 77 HB2 0.02 0.24 0.10 -0.04 3.15 3.48 1rgrA8 PHE 77 HB3 0.02 0.04 0.15 -0.04 3.06 3.23 1rgrA8 PHE 77 HD2 0.02 -0.10 -0.18 -0.04 7.28 6.98 1rgrA8 PHE 77 HE2 0.01 0.04 -0.12 -0.04 7.38 7.27 1rgrA8 PHE 77 HZ 0.00 0.09 -0.07 -0.04 7.32 7.30 1rgrA8 SER 78 H 0.18 0.47 -0.03 -0.55 8.46 8.54 1rgrA8 SER 78 HA 0.10 0.08 0.45 -0.75 4.49 4.36 1rgrA8 SER 78 HB2 0.09 -0.13 0.10 -0.04 3.95 3.97 1rgrA8 SER 78 HB3 0.07 0.10 -0.11 -0.04 3.93 3.94 1rgrA8 ILE 79 H 0.13 0.17 0.26 -0.55 8.25 8.26 1rgrA8 ILE 79 HA 0.15 0.07 0.98 -0.75 4.18 4.62 1rgrA8 ILE 79 HB 0.16 0.25 0.17 -0.04 1.89 2.43 1rgrA8 ILE 79 HG12 0.13 -0.04 0.14 -0.04 1.49 1.68 1rgrA8 ILE 79 HG13 0.19 -0.04 0.16 -0.04 1.21 1.48 1rgrA8 ILE 79 HG23 0.19 -0.00 -0.06 -0.04 0.93 1.01 1rgrA8 ILE 79 HD13 0.15 -0.00 0.03 -0.04 0.88 1.01 1rgrA8 ALA 80 H 0.16 0.37 0.18 -0.55 8.40 8.56 1rgrA8 ALA 80 HA 0.04 0.15 0.75 -0.75 4.34 4.53 1rgrA8 ALA 80 HB3 0.08 0.00 0.13 -0.04 1.41 1.58 1rgrA8 GLY 81 H 0.04 0.04 0.21 -0.55 8.43 8.18 1rgrA8 GLY 81 HA2 -0.01 -0.06 0.10 -0.51 4.01 3.53 1rgrA8 GLY 81 HA3 -0.02 0.19 0.44 -0.51 4.01 4.11 1rgrA8 GLY 82 H 0.10 0.02 0.27 -0.55 8.43 8.27 1rgrA8 GLY 82 HA2 0.12 0.29 0.48 -0.51 4.01 4.39 1rgrA8 GLY 82 HA3 0.14 -0.11 0.44 -0.51 4.01 3.96 1rgrA8 THR 83 H 0.08 0.61 0.14 -0.55 8.28 8.55 1rgrA8 THR 83 HA 0.05 0.17 0.31 -0.75 4.39 4.16 1rgrA8 THR 83 HB 0.04 0.08 -0.09 -0.04 4.32 4.30 1rgrA8 THR 83 HG23 0.04 0.04 -0.09 -0.04 1.22 1.16 1rgrA8 ASP 84 H 0.08 -0.09 -0.30 -0.55 8.40 7.53 1rgrA8 ASP 84 HA 0.04 0.23 0.61 -0.75 4.63 4.75 1rgrA8 ASP 84 HB2 0.09 -0.16 0.06 -0.04 2.71 2.66 1rgrA8 ASP 84 HB3 0.05 0.07 0.14 -0.04 2.70 2.92 1rgrA8 ASN 85 H 0.04 0.31 -0.56 -0.55 8.53 7.77 1rgrA8 ASN 85 HA -0.02 0.17 0.41 -0.75 4.76 4.58 1rgrA8 ASN 85 HB2 -0.06 0.14 0.12 -0.04 2.88 3.04 1rgrA8 ASN 85 HB3 -0.04 -0.22 -0.18 -0.04 2.79 2.31 1rgrA8 ASN 85 HD21 -0.20 -0.04 -0.08 -0.04 7.03 6.67 1rgrA8 ASN 85 HD22 -0.09 0.19 -0.36 -0.04 7.74 7.44 1rgrA8 PRO 86 HA 0.02 0.12 0.67 -0.51 4.44 4.75 1rgrA8 PRO 86 HB2 0.00 0.06 -0.04 -0.04 2.28 2.26 1rgrA8 PRO 86 HB3 0.02 0.23 0.06 -0.04 2.02 2.29 1rgrA8 PRO 86 HG2 0.01 -0.01 0.08 -0.04 2.03 2.06 1rgrA8 PRO 86 HG3 0.01 0.10 0.04 -0.04 2.03 2.14 1rgrA8 PRO 86 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 1rgrA8 PRO 86 HD3 0.01 0.07 -0.05 -0.04 3.65 3.64 1rgrA8 HIS 87 H 0.03 0.13 0.22 -0.55 8.41 8.24 1rgrA8 HIS 87 HA -0.07 0.21 0.79 -0.75 4.63 4.80 1rgrA8 HIS 87 HB2 -0.08 -0.03 0.08 -0.04 3.26 3.18 1rgrA8 HIS 87 HB3 -0.12 -0.10 0.11 -0.04 3.20 3.04 1rgrA8 HIS 87 HD2 -0.06 0.07 0.11 -0.04 6.97 7.05 1rgrA8 HIS 87 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.65 1rgrA8 ILE 88 H -0.12 0.06 0.17 -0.55 8.25 7.80 1rgrA8 ILE 88 HA -0.31 0.15 0.74 -0.75 4.18 4.01 1rgrA8 ILE 88 HB -1.55 0.10 -0.10 -0.04 1.89 0.30 1rgrA8 ILE 88 HG12 -0.79 -0.03 -0.07 -0.04 1.49 0.56 1rgrA8 ILE 88 HG13 -0.34 0.00 -0.26 -0.04 1.21 0.57 1rgrA8 ILE 88 HG23 -0.55 -0.02 0.02 -0.04 0.93 0.35 1rgrA8 ILE 88 HD13 -0.19 -0.05 0.08 -0.04 0.88 0.69 1rgrA8 GLY 89 H -0.17 0.07 0.09 -0.55 8.43 7.88 1rgrA8 GLY 89 HA2 0.09 -0.02 0.33 -0.51 4.01 3.91 1rgrA8 GLY 89 HA3 0.08 0.30 0.64 -0.51 4.01 4.52 1rgrA8 ASP 90 H 0.04 0.11 0.08 -0.55 8.40 8.08 1rgrA8 ASP 90 HA -0.01 0.16 0.62 -0.75 4.63 4.65 1rgrA8 ASP 90 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 1rgrA8 ASP 90 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 1rgrA8 ASP 91 H 0.02 0.03 -0.39 -0.55 8.40 7.51 1rgrA8 ASP 91 HA 0.01 0.09 0.27 -0.75 4.63 4.25 1rgrA8 ASP 91 HB2 0.01 0.16 0.09 -0.04 2.71 2.93 1rgrA8 ASP 91 HB3 0.02 -0.08 -0.04 -0.04 2.70 2.55 1rgrA8 PRO 92 HA 0.06 0.22 0.39 -0.51 4.44 4.60 1rgrA8 PRO 92 HB2 0.05 -0.15 0.19 -0.04 2.28 2.33 1rgrA8 PRO 92 HB3 0.04 0.07 -0.09 -0.04 2.02 2.00 1rgrA8 PRO 92 HG2 0.03 0.02 0.02 -0.04 2.03 2.07 1rgrA8 PRO 92 HG3 0.02 0.06 0.02 -0.04 2.03 2.10 1rgrA8 PRO 92 HD2 0.05 0.06 -0.02 -0.04 3.68 3.72 1rgrA8 PRO 92 HD3 0.03 0.12 0.08 -0.04 3.65 3.84 1rgrA8 SER 93 H 0.07 0.01 0.11 -0.55 8.46 8.10 1rgrA8 SER 93 HA 0.03 -0.05 0.33 -0.75 4.49 4.05 1rgrA8 SER 93 HB2 0.33 0.14 -0.05 -0.04 3.95 4.33 1rgrA8 SER 93 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 1rgrA8 ILE 94 H 0.02 0.08 0.25 -0.55 8.25 8.05 1rgrA8 ILE 94 HA 0.20 0.19 0.50 -0.75 4.18 4.31 1rgrA8 ILE 94 HB 0.02 0.18 0.10 -0.04 1.89 2.14 1rgrA8 ILE 94 HG12 0.05 0.13 0.12 -0.04 1.49 1.76 1rgrA8 ILE 94 HG13 0.06 -0.14 -0.07 -0.04 1.21 1.02 1rgrA8 ILE 94 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.91 1rgrA8 ILE 94 HD13 0.12 0.00 -0.23 -0.04 0.88 0.73 1rgrA8 PHE 95 H 0.29 0.28 0.04 -0.55 8.34 8.40 1rgrA8 PHE 95 HA 0.01 0.28 1.00 -0.75 4.62 5.16 1rgrA8 PHE 95 HB2 0.04 -0.14 -0.01 -0.04 3.15 3.01 1rgrA8 PHE 95 HB3 0.03 -0.07 -0.09 -0.04 3.06 2.89 1rgrA8 PHE 95 HD2 0.01 0.06 -0.34 -0.04 7.28 6.97 1rgrA8 PHE 95 HE2 -0.01 0.07 -0.18 -0.04 7.38 7.22 1rgrA8 PHE 95 HZ -0.01 -0.05 -0.11 -0.04 7.32 7.11 1rgrA8 ILE 96 H 0.06 0.44 0.04 -0.55 8.25 8.25 1rgrA8 ILE 96 HA 0.12 0.14 0.58 -0.75 4.18 4.27 1rgrA8 ILE 96 HB -0.07 -0.13 -0.47 -0.04 1.89 1.18 1rgrA8 ILE 96 HG12 0.08 0.00 -0.14 -0.04 1.49 1.40 1rgrA8 ILE 96 HG13 -0.02 -0.06 -0.24 -0.04 1.21 0.85 1rgrA8 ILE 96 HG23 0.02 0.01 -0.20 -0.04 0.93 0.71 1rgrA8 ILE 96 HD13 -0.52 0.01 -0.10 -0.04 0.88 0.23 1rgrA8 THR 97 H 0.12 0.33 0.14 -0.55 8.28 8.32 1rgrA8 THR 97 HA 0.10 0.12 0.82 -0.75 4.39 4.68 1rgrA8 THR 97 HB 0.08 0.03 0.01 -0.04 4.32 4.40 1rgrA8 THR 97 HG23 0.06 0.02 0.05 -0.04 1.22 1.31 1rgrA8 LYS 98 H 0.09 0.39 0.13 -0.55 8.42 8.48 1rgrA8 LYS 98 HA 0.06 0.18 0.76 -0.75 4.32 4.57 1rgrA8 LYS 98 HB2 0.05 0.13 -0.19 -0.04 1.87 1.81 1rgrA8 LYS 98 HB3 0.06 -0.03 -0.04 -0.04 1.79 1.73 1rgrA8 LYS 98 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 1rgrA8 LYS 98 HG3 0.04 0.04 0.11 -0.04 1.46 1.61 1rgrA8 LYS 98 HD2 0.02 0.02 -0.05 -0.04 1.69 1.65 1rgrA8 LYS 98 HD3 0.03 -0.06 -0.08 -0.04 1.68 1.53 1rgrA8 LYS 98 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1rgrA8 LYS 98 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1rgrA8 ILE 99 H 0.06 0.28 0.16 -0.55 8.25 8.20 1rgrA8 ILE 99 HA 0.16 0.03 0.91 -0.75 4.18 4.53 1rgrA8 ILE 99 HB 0.07 0.08 -0.16 -0.04 1.89 1.83 1rgrA8 ILE 99 HG12 0.05 -0.08 -0.12 -0.04 1.49 1.30 1rgrA8 ILE 99 HG13 0.04 0.01 0.06 -0.04 1.21 1.28 1rgrA8 ILE 99 HG23 0.11 0.04 -0.12 -0.04 0.93 0.92 1rgrA8 ILE 99 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 1rgrA8 ILE 100 H 0.09 0.26 -0.09 -0.55 8.25 7.96 1rgrA8 ILE 100 HA 0.03 0.20 0.70 -0.75 4.18 4.35 1rgrA8 ILE 100 HB -0.01 -0.25 -0.23 -0.04 1.89 1.36 1rgrA8 ILE 100 HG12 -0.01 0.00 -0.08 -0.04 1.49 1.37 1rgrA8 ILE 100 HG13 0.01 0.11 -0.01 -0.04 1.21 1.28 1rgrA8 ILE 100 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 1rgrA8 ILE 100 HD13 0.03 -0.02 -0.27 -0.04 0.88 0.58 1rgrA8 PRO 101 HA 0.02 0.04 0.40 -0.51 4.44 4.39 1rgrA8 PRO 101 HB2 0.01 0.04 0.06 -0.04 2.28 2.34 1rgrA8 PRO 101 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 1rgrA8 PRO 101 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1rgrA8 PRO 101 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1rgrA8 PRO 101 HD2 0.01 0.08 0.20 -0.04 3.68 3.92 1rgrA8 PRO 101 HD3 0.02 0.21 0.28 -0.04 3.65 4.12 1rgrA8 GLY 102 H 0.02 0.14 0.19 -0.55 8.43 8.24 1rgrA8 GLY 102 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 1rgrA8 GLY 102 HA3 0.00 0.08 0.56 -0.51 4.01 4.15 1rgrA8 GLY 103 H 0.02 0.19 -0.31 -0.55 8.43 7.79 1rgrA8 GLY 103 HA2 -0.02 0.16 0.52 -0.51 4.01 4.16 1rgrA8 GLY 103 HA3 -0.00 0.03 0.46 -0.51 4.01 3.99 1rgrA8 ALA 104 H -0.04 0.11 -0.01 -0.55 8.40 7.91 1rgrA8 ALA 104 HA 0.04 0.22 0.34 -0.75 4.34 4.20 1rgrA8 ALA 104 HB3 0.04 0.02 -0.00 -0.04 1.41 1.43 1rgrA8 ALA 105 H 0.36 0.06 -0.17 -0.55 8.40 8.11 1rgrA8 ALA 105 HA 0.10 0.12 0.53 -0.75 4.34 4.34 1rgrA8 ALA 105 HB3 0.08 0.03 -0.07 -0.04 1.41 1.41 1rgrA8 ALA 106 H 0.10 0.03 -0.40 -0.55 8.40 7.58 1rgrA8 ALA 106 HA 0.04 0.15 0.58 -0.75 4.34 4.36 1rgrA8 ALA 106 HB3 0.04 0.00 0.04 -0.04 1.41 1.45 1rgrA8 GLN 107 H 0.05 0.21 -0.29 -0.55 8.47 7.90 1rgrA8 GLN 107 HA 0.02 0.01 0.41 -0.75 4.36 4.05 1rgrA8 GLN 107 HB2 0.02 0.10 0.02 -0.04 2.15 2.25 1rgrA8 GLN 107 HB3 0.03 0.07 0.19 -0.04 2.02 2.27 1rgrA8 GLN 107 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.30 1rgrA8 GLN 107 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.31 1rgrA8 GLN 107 HE21 0.02 0.12 -0.01 -0.04 6.97 7.05 1rgrA8 GLN 107 HE22 0.02 -0.07 -0.05 -0.04 7.69 7.54 1rgrA8 ASP 108 H 0.04 0.56 0.08 -0.55 8.40 8.54 1rgrA8 ASP 108 HA 0.02 0.02 0.42 -0.75 4.63 4.33 1rgrA8 ASP 108 HB2 0.04 0.11 0.22 -0.04 2.71 3.03 1rgrA8 ASP 108 HB3 0.03 -0.02 0.08 -0.04 2.70 2.76 1rgrA8 GLY 109 H 0.02 0.26 -0.35 -0.55 8.43 7.82 1rgrA8 GLY 109 HA2 0.01 0.14 0.05 -0.51 4.01 3.70 1rgrA8 GLY 109 HA3 0.00 -0.07 0.54 -0.51 4.01 3.98 1rgrA8 ARG 110 H 0.00 0.15 0.04 -0.55 8.46 8.10 1rgrA8 ARG 110 HA 0.01 0.12 0.50 -0.75 4.34 4.21 1rgrA8 ARG 110 HB2 0.00 0.01 0.13 -0.04 1.90 2.00 1rgrA8 ARG 110 HB3 0.01 -0.04 0.17 -0.04 1.80 1.89 1rgrA8 ARG 110 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1rgrA8 ARG 110 HG3 0.01 0.20 -0.03 -0.04 1.67 1.81 1rgrA8 ARG 110 HD2 0.01 -0.13 -0.42 -0.04 3.22 2.63 1rgrA8 ARG 110 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.08 1rgrA8 LEU 111 H -0.01 0.25 -0.10 -0.55 8.37 7.96 1rgrA8 LEU 111 HA -0.02 0.13 0.53 -0.75 4.35 4.25 1rgrA8 LEU 111 HB2 -0.04 0.03 0.07 -0.04 1.64 1.66 1rgrA8 LEU 111 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 1rgrA8 LEU 111 HG -0.05 0.01 -0.10 -0.04 1.64 1.45 1rgrA8 LEU 111 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 1rgrA8 LEU 111 HD23 -0.06 -0.01 -0.21 -0.04 0.89 0.56 1rgrA8 ARG 112 H -0.01 -0.03 -0.55 -0.55 8.46 7.32 1rgrA8 ARG 112 HA -0.00 0.03 0.15 -0.75 4.34 3.76 1rgrA8 ARG 112 HB2 -0.01 0.28 -0.03 -0.04 1.90 2.10 1rgrA8 ARG 112 HB3 -0.00 -0.17 0.00 -0.04 1.80 1.59 1rgrA8 ARG 112 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1rgrA8 ARG 112 HG3 0.00 0.07 -0.15 -0.04 1.67 1.56 1rgrA8 ARG 112 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1rgrA8 ARG 112 HD3 0.01 0.02 -0.04 -0.04 3.22 3.16 1rgrA8 VAL 113 H 0.00 0.12 -0.07 -0.55 8.24 7.74 1rgrA8 VAL 113 HA -0.01 0.03 0.23 -0.75 4.13 3.63 1rgrA8 VAL 113 HB 0.04 -0.07 -0.58 -0.04 2.12 1.47 1rgrA8 VAL 113 HG13 0.04 0.06 -0.37 -0.04 0.97 0.66 1rgrA8 VAL 113 HG23 0.04 -0.00 0.04 -0.04 0.95 0.98 1rgrA8 ASN 114 H -0.02 0.05 -0.14 -0.55 8.53 7.87 1rgrA8 ASN 114 HA -0.09 0.16 0.12 -0.75 4.76 4.20 1rgrA8 ASN 114 HB2 -0.22 0.27 0.17 -0.04 2.88 3.06 1rgrA8 ASN 114 HB3 -0.10 -0.13 -0.23 -0.04 2.79 2.29 1rgrA8 ASN 114 HD21 -0.20 0.12 -0.04 -0.04 7.03 6.87 1rgrA8 ASN 114 HD22 -0.11 -0.06 -0.15 -0.04 7.74 7.37 1rgrA8 ASP 115 H 0.02 0.52 0.19 -0.55 8.40 8.58 1rgrA8 ASP 115 HA 0.18 0.06 0.38 -0.75 4.63 4.51 1rgrA8 ASP 115 HB2 0.05 -0.03 -0.06 -0.04 2.71 2.63 1rgrA8 ASP 115 HB3 -0.00 0.10 0.16 -0.04 2.70 2.91 1rgrA8 SER 116 H -0.16 0.26 0.16 -0.55 8.46 8.18 1rgrA8 SER 116 HA -1.16 0.21 0.38 -0.75 4.49 3.17 1rgrA8 SER 116 HB2 -0.19 0.09 0.18 -0.04 3.95 3.98 1rgrA8 SER 116 HB3 -0.33 0.01 0.17 -0.04 3.93 3.74 1rgrA8 ILE 117 H -0.28 0.27 -0.01 -0.55 8.25 7.67 1rgrA8 ILE 117 HA -0.09 0.11 0.49 -0.75 4.18 3.93 1rgrA8 ILE 117 HB -0.08 -0.03 -0.15 -0.04 1.89 1.60 1rgrA8 ILE 117 HG12 0.01 -0.03 -0.20 -0.04 1.49 1.22 1rgrA8 ILE 117 HG13 0.01 -0.06 -0.39 -0.04 1.21 0.73 1rgrA8 ILE 117 HG23 -0.02 -0.04 -0.36 -0.04 0.93 0.47 1rgrA8 ILE 117 HD13 -0.00 0.09 0.01 -0.04 0.88 0.93 1rgrA8 LEU 118 H -0.09 0.62 0.51 -0.55 8.37 8.86 1rgrA8 LEU 118 HA -0.20 0.05 0.99 -0.75 4.35 4.44 1rgrA8 LEU 118 HB2 -0.68 -0.05 0.01 -0.04 1.64 0.88 1rgrA8 LEU 118 HB3 -0.29 0.03 0.05 -0.04 1.64 1.38 1rgrA8 LEU 118 HG -0.15 0.19 0.13 -0.04 1.64 1.76 1rgrA8 LEU 118 HD13 -0.46 -0.03 -0.11 -0.04 0.93 0.29 1rgrA8 LEU 118 HD23 -0.22 0.00 -0.04 -0.04 0.89 0.60 1rgrA8 PHE 119 H 0.06 0.34 0.28 -0.55 8.34 8.47 1rgrA8 PHE 119 HA 0.05 0.12 0.78 -0.75 4.62 4.81 1rgrA8 PHE 119 HB2 0.02 -0.03 -0.07 -0.04 3.15 3.03 1rgrA8 PHE 119 HB3 0.05 0.03 -0.23 -0.04 3.06 2.88 1rgrA8 PHE 119 HD2 -0.21 -0.02 0.04 -0.04 7.28 7.05 1rgrA8 PHE 119 HE2 -0.14 -0.02 -0.10 -0.04 7.38 7.08 1rgrA8 PHE 119 HZ -0.10 -0.00 -0.08 -0.04 7.32 7.10 1rgrA8 VAL 120 H 0.25 0.33 0.09 -0.55 8.24 8.36 1rgrA8 VAL 120 HA 0.12 0.42 1.00 -0.75 4.13 4.92 1rgrA8 VAL 120 HB 0.09 -0.06 -0.01 -0.04 2.12 2.10 1rgrA8 VAL 120 HG13 0.06 0.01 -0.15 -0.04 0.97 0.85 1rgrA8 VAL 120 HG23 0.09 -0.02 -0.29 -0.04 0.95 0.69 1rgrA8 ASN 121 H 0.07 0.78 0.23 -0.55 8.53 9.06 1rgrA8 ASN 121 HA 0.07 0.05 0.48 -0.75 4.76 4.60 1rgrA8 ASN 121 HB2 0.05 -0.03 0.37 -0.04 2.88 3.22 1rgrA8 ASN 121 HB3 0.04 0.05 0.13 -0.04 2.79 2.97 1rgrA8 ASN 121 HD21 0.02 0.14 0.26 -0.04 7.03 7.42 1rgrA8 ASN 121 HD22 0.02 -0.00 0.15 -0.04 7.74 7.87 1rgrA8 GLU 122 H 0.06 0.15 0.29 -0.55 8.60 8.55 1rgrA8 GLU 122 HA -0.06 0.09 0.26 -0.75 4.29 3.83 1rgrA8 GLU 122 HB2 -0.01 -0.02 -0.06 -0.04 2.09 1.95 1rgrA8 GLU 122 HB3 -0.08 -0.01 0.05 -0.04 1.99 1.90 1rgrA8 GLU 122 HG2 0.05 0.15 -0.19 -0.04 2.34 2.31 1rgrA8 GLU 122 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1rgrA8 VAL 123 H 0.02 0.11 0.24 -0.55 8.24 8.07 1rgrA8 VAL 123 HA -0.06 0.06 0.46 -0.75 4.13 3.84 1rgrA8 VAL 123 HB 0.04 0.18 0.24 -0.04 2.12 2.53 1rgrA8 VAL 123 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.77 1rgrA8 VAL 123 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 1rgrA8 ASP 124 H -0.05 0.14 0.15 -0.55 8.40 8.09 1rgrA8 ASP 124 HA 0.13 0.12 0.48 -0.75 4.63 4.61 1rgrA8 ASP 124 HB2 0.09 0.04 0.11 -0.04 2.71 2.91 1rgrA8 ASP 124 HB3 -0.14 0.05 0.10 -0.04 2.70 2.67 1rgrA8 VAL 125 H 0.30 0.39 0.01 -0.55 8.24 8.40 1rgrA8 VAL 125 HA 0.09 0.09 0.48 -0.75 4.13 4.04 1rgrA8 VAL 125 HB 0.07 -0.03 -0.03 -0.04 2.12 2.09 1rgrA8 VAL 125 HG13 0.06 -0.02 -0.26 -0.04 0.97 0.70 1rgrA8 VAL 125 HG23 0.13 0.07 -0.11 -0.04 0.95 1.00 1rgrA8 ARG 126 H 0.04 0.20 0.06 -0.55 8.46 8.21 1rgrA8 ARG 126 HA -0.05 0.04 0.56 -0.75 4.34 4.14 1rgrA8 ARG 126 HB2 -0.13 -0.02 0.12 -0.04 1.90 1.83 1rgrA8 ARG 126 HB3 -0.26 0.03 0.24 -0.04 1.80 1.76 1rgrA8 ARG 126 HG2 -0.06 0.07 -0.37 -0.04 1.67 1.27 1rgrA8 ARG 126 HG3 -0.01 -0.12 0.01 -0.04 1.67 1.51 1rgrA8 ARG 126 HD2 -0.21 -0.02 -0.00 -0.04 3.22 2.95 1rgrA8 ARG 126 HD3 -0.66 -0.00 -0.07 -0.04 3.22 2.45 1rgrA8 GLU 127 H 0.01 0.34 0.31 -0.55 8.60 8.71 1rgrA8 GLU 127 HA 0.03 -0.06 0.78 -0.75 4.29 4.28 1rgrA8 GLU 127 HB2 0.01 -0.02 0.18 -0.04 2.09 2.22 1rgrA8 GLU 127 HB3 0.03 0.09 0.27 -0.04 1.99 2.34 1rgrA8 GLU 127 HG2 0.03 -0.00 0.06 -0.04 2.34 2.38 1rgrA8 GLU 127 HG3 0.02 -0.05 0.09 -0.04 2.34 2.36 1rgrA8 VAL 128 H 0.05 0.42 -0.27 -0.55 8.24 7.88 1rgrA8 VAL 128 HA 0.04 0.18 0.64 -0.75 4.13 4.24 1rgrA8 VAL 128 HB 0.05 0.37 -0.30 -0.04 2.12 2.20 1rgrA8 VAL 128 HG13 0.05 -0.00 -0.46 -0.04 0.97 0.52 1rgrA8 VAL 128 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 1rgrA8 THR 129 H 0.04 0.25 0.14 -0.55 8.28 8.16 1rgrA8 THR 129 HA 0.10 -0.07 0.64 -0.75 4.39 4.31 1rgrA8 THR 129 HB 0.02 -0.05 0.13 -0.04 4.32 4.38 1rgrA8 THR 129 HG23 0.08 -0.03 0.02 -0.04 1.22 1.24 1rgrA8 HIS 130 H 0.25 0.13 0.20 -0.55 8.41 8.44 1rgrA8 HIS 130 HA 0.06 0.12 0.47 -0.75 4.63 4.52 1rgrA8 HIS 130 HB2 0.06 0.24 0.09 -0.04 3.26 3.61 1rgrA8 HIS 130 HB3 0.06 -0.11 0.23 -0.04 3.20 3.33 1rgrA8 HIS 130 HD2 0.04 0.08 -0.10 -0.04 6.97 6.94 1rgrA8 HIS 130 HE1 0.02 0.06 -0.03 -0.04 7.75 7.75 1rgrA8 SER 131 H -0.34 0.05 -0.34 -0.55 8.46 7.28 1rgrA8 SER 131 HA -0.35 0.13 0.45 -0.75 4.49 3.96 1rgrA8 SER 131 HB2 -0.09 0.01 0.01 -0.04 3.95 3.83 1rgrA8 SER 131 HB3 -0.11 0.09 0.03 -0.04 3.93 3.89 1rgrA8 ALA 132 H -0.05 0.23 -0.22 -0.55 8.40 7.81 1rgrA8 ALA 132 HA -0.01 0.12 0.60 -0.75 4.34 4.29 1rgrA8 ALA 132 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1rgrA8 ALA 133 H -0.00 0.25 -0.24 -0.55 8.40 7.86 1rgrA8 ALA 133 HA 0.05 0.07 0.52 -0.75 4.34 4.22 1rgrA8 ALA 133 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 1rgrA8 VAL 134 H -0.02 0.63 0.02 -0.55 8.24 8.32 1rgrA8 VAL 134 HA 0.05 0.03 0.51 -0.75 4.13 3.97 1rgrA8 VAL 134 HB 0.01 0.02 0.13 -0.04 2.12 2.25 1rgrA8 VAL 134 HG13 -0.11 0.02 0.11 -0.04 0.97 0.95 1rgrA8 VAL 134 HG23 -0.00 -0.00 -0.04 -0.04 0.95 0.86 1rgrA8 GLU 135 H -0.02 0.24 -0.45 -0.55 8.60 7.82 1rgrA8 GLU 135 HA -0.01 0.04 0.50 -0.75 4.29 4.08 1rgrA8 GLU 135 HB2 -0.02 0.14 0.20 -0.04 2.09 2.37 1rgrA8 GLU 135 HB3 -0.00 0.07 0.19 -0.04 1.99 2.20 1rgrA8 GLU 135 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 1rgrA8 GLU 135 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 1rgrA8 ALA 136 H 0.02 0.43 -0.25 -0.55 8.40 8.05 1rgrA8 ALA 136 HA 0.03 0.03 0.43 -0.75 4.34 4.07 1rgrA8 ALA 136 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1rgrA8 LEU 137 H 0.05 0.45 -0.25 -0.55 8.37 8.07 1rgrA8 LEU 137 HA 0.10 0.03 0.57 -0.75 4.35 4.29 1rgrA8 LEU 137 HB2 0.09 0.06 0.22 -0.04 1.64 1.97 1rgrA8 LEU 137 HB3 0.12 -0.05 -0.01 -0.04 1.64 1.66 1rgrA8 LEU 137 HG 0.31 -0.04 -0.05 -0.04 1.64 1.82 1rgrA8 LEU 137 HD13 0.28 -0.01 -0.04 -0.04 0.93 1.11 1rgrA8 LEU 137 HD23 0.10 -0.02 -0.20 -0.04 0.89 0.73 1rgrA8 LYS 138 H 0.02 0.54 -0.08 -0.55 8.42 8.35 1rgrA8 LYS 138 HA -0.01 0.06 0.51 -0.75 4.32 4.13 1rgrA8 LYS 138 HB2 -0.00 0.09 0.16 -0.04 1.87 2.08 1rgrA8 LYS 138 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.75 1rgrA8 LYS 138 HG2 -0.03 -0.08 -0.01 -0.04 1.46 1.29 1rgrA8 LYS 138 HG3 -0.01 0.11 0.07 -0.04 1.46 1.59 1rgrA8 LYS 138 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.60 1rgrA8 LYS 138 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1rgrA8 LYS 138 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.86 1rgrA8 LYS 138 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.87 1rgrA8 GLU 139 H 0.02 0.52 -0.07 -0.55 8.60 8.52 1rgrA8 GLU 139 HA 0.01 0.05 0.52 -0.75 4.29 4.11 1rgrA8 GLU 139 HB2 0.01 0.09 0.07 -0.04 2.09 2.22 1rgrA8 GLU 139 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 1rgrA8 GLU 139 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.25 1rgrA8 GLU 139 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 1rgrA8 ALA 140 H 0.03 0.15 -0.67 -0.55 8.40 7.36 1rgrA8 ALA 140 HA 0.02 -0.03 0.58 -0.75 4.34 4.16 1rgrA8 ALA 140 HB3 0.04 0.07 0.07 -0.04 1.41 1.55 1rgrA8 GLY 141 H 0.01 0.30 -0.49 -0.55 8.43 7.70 1rgrA8 GLY 141 HA2 0.00 0.08 0.27 -0.51 4.01 3.85 1rgrA8 GLY 141 HA3 0.01 0.01 0.44 -0.51 4.01 3.96 1rgrA8 SER 142 H 0.01 0.13 0.18 -0.55 8.46 8.24 1rgrA8 SER 142 HA 0.00 0.20 0.47 -0.75 4.49 4.41 1rgrA8 SER 142 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1rgrA8 SER 142 HB3 0.00 0.05 0.17 -0.04 3.93 4.11 1rgrA8 ILE 143 H 0.01 0.25 -0.50 -0.55 8.25 7.47 1rgrA8 ILE 143 HA 0.02 0.13 0.90 -0.75 4.18 4.48 1rgrA8 ILE 143 HB 0.00 -0.02 -0.14 -0.04 1.89 1.69 1rgrA8 ILE 143 HG12 0.01 0.12 0.12 -0.04 1.49 1.69 1rgrA8 ILE 143 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.12 1rgrA8 ILE 143 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1rgrA8 ILE 143 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.74 1rgrA8 VAL 144 H 0.04 0.63 0.25 -0.55 8.24 8.61 1rgrA8 VAL 144 HA 0.04 0.07 0.74 -0.75 4.13 4.22 1rgrA8 VAL 144 HB 0.09 -0.04 -0.04 -0.04 2.12 2.09 1rgrA8 VAL 144 HG13 0.16 0.01 0.01 -0.04 0.97 1.10 1rgrA8 VAL 144 HG23 0.18 -0.01 -0.00 -0.04 0.95 1.07 1rgrA8 ARG 145 H -0.01 0.21 0.21 -0.55 8.46 8.32 1rgrA8 ARG 145 HA -0.13 0.15 0.81 -0.75 4.34 4.41 1rgrA8 ARG 145 HB2 -0.05 0.07 0.10 -0.04 1.90 1.97 1rgrA8 ARG 145 HB3 -0.03 -0.09 0.33 -0.04 1.80 1.97 1rgrA8 ARG 145 HG2 0.01 0.24 0.13 -0.04 1.67 2.00 1rgrA8 ARG 145 HG3 -0.58 -0.03 -0.23 -0.04 1.67 0.80 1rgrA8 ARG 145 HD2 -0.15 -0.00 -0.08 -0.04 3.22 2.94 1rgrA8 ARG 145 HD3 -0.20 -0.01 -0.09 -0.04 3.22 2.89 1rgrA8 LEU 146 H -0.19 0.80 0.32 -0.55 8.37 8.76 1rgrA8 LEU 146 HA -0.08 0.13 0.79 -0.75 4.35 4.44 1rgrA8 LEU 146 HB2 -0.12 0.05 0.11 -0.04 1.64 1.64 1rgrA8 LEU 146 HB3 -0.10 -0.03 -0.03 -0.04 1.64 1.43 1rgrA8 LEU 146 HG -0.07 0.08 -0.23 -0.04 1.64 1.37 1rgrA8 LEU 146 HD13 -0.25 -0.01 -0.08 -0.04 0.93 0.55 1rgrA8 LEU 146 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 1rgrA8 TYR 147 H 0.08 0.44 0.31 -0.55 8.29 8.57 1rgrA8 TYR 147 HA 0.07 0.35 0.95 -0.75 4.56 5.18 1rgrA8 TYR 147 HB2 0.08 -0.16 0.16 -0.04 3.06 3.09 1rgrA8 TYR 147 HB3 0.11 0.01 -0.07 -0.04 2.98 2.99 1rgrA8 TYR 147 HD2 0.19 -0.00 -0.29 -0.04 7.15 7.00 1rgrA8 TYR 147 HE2 0.08 0.04 -0.27 -0.04 6.85 6.66 1rgrA8 VAL 148 H 0.11 0.68 0.26 -0.55 8.24 8.74 1rgrA8 VAL 148 HA -0.04 0.27 0.99 -0.75 4.13 4.59 1rgrA8 VAL 148 HB -0.07 -0.05 -0.28 -0.04 2.12 1.68 1rgrA8 VAL 148 HG13 -0.03 0.00 -0.00 -0.04 0.97 0.90 1rgrA8 VAL 148 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.70 1rgrA8 MET 149 H -0.07 0.38 0.24 -0.55 8.47 8.48 1rgrA8 MET 149 HA 0.05 0.33 0.86 -0.75 4.52 5.00 1rgrA8 MET 149 HB2 0.04 -0.08 -0.11 -0.04 2.15 1.96 1rgrA8 MET 149 HB3 -0.06 -0.03 0.00 -0.04 2.03 1.90 1rgrA8 MET 149 HG2 0.01 0.06 -0.53 -0.04 2.63 2.13 1rgrA8 MET 149 HG3 0.09 0.00 -0.42 -0.04 2.56 2.20 1rgrA8 MET 149 HE3 -0.03 -0.02 -0.09 -0.04 2.10 1.91 1rgrA8 ARG 150 H 0.01 0.72 0.25 -0.55 8.46 8.88 1rgrA8 ARG 150 HA -0.01 0.02 0.81 -0.75 4.34 4.40 1rgrA8 ARG 150 HB2 -0.00 0.13 0.25 -0.04 1.90 2.23 1rgrA8 ARG 150 HB3 0.00 -0.09 0.11 -0.04 1.80 1.78 1rgrA8 ARG 150 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 1rgrA8 ARG 150 HG3 -0.01 -0.04 -0.03 -0.04 1.67 1.55 1rgrA8 ARG 150 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 1rgrA8 ARG 150 HD3 -0.01 0.07 0.08 -0.04 3.22 3.32 1rgrA8 ARG 151 H -0.00 0.18 0.07 -0.55 8.46 8.16 1rgrA8 ARG 151 HA 0.00 0.23 0.69 -0.75 4.34 4.50 1rgrA8 ARG 151 HB2 -0.01 0.01 -0.11 -0.04 1.90 1.76 1rgrA8 ARG 151 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.85 1rgrA8 ARG 151 HG2 0.00 -0.02 0.08 -0.04 1.67 1.70 1rgrA8 ARG 151 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 1rgrA8 ARG 151 HD2 -0.00 0.00 -0.00 -0.04 3.22 3.18 1rgrA8 ARG 151 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1rgrA8 LYS 152 H 0.01 0.10 -0.31 -0.55 8.42 7.67 1rgrA8 LYS 152 HA 0.01 0.15 0.70 -0.75 4.32 4.43 1rgrA8 LYS 152 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 1rgrA8 LYS 152 HB3 0.01 0.03 0.01 -0.04 1.79 1.79 1rgrA8 LYS 152 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 1rgrA8 LYS 152 HG3 0.03 -0.12 -0.04 -0.04 1.46 1.29 1rgrA8 LYS 152 HD2 0.02 0.01 0.00 -0.04 1.69 1.69 1rgrA8 LYS 152 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1rgrA8 LYS 152 HE2 0.04 0.00 -0.01 -0.04 2.99 2.99 1rgrA8 LYS 152 HE3 0.05 0.00 -0.02 -0.04 2.99 2.99 1rgrA8 PRO 153 HA 0.00 0.04 0.45 -0.51 4.44 4.43 1rgrA8 PRO 153 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 1rgrA8 PRO 153 HB3 0.00 -0.01 0.07 -0.04 2.02 2.05 1rgrA8 PRO 153 HG2 0.00 0.08 0.07 -0.04 2.03 2.14 1rgrA8 PRO 153 HG3 0.00 -0.00 0.06 -0.04 2.03 2.05 1rgrA8 PRO 153 HD2 0.00 0.13 0.03 -0.04 3.68 3.80 1rgrA8 PRO 153 HD3 0.01 0.03 0.12 -0.04 3.65 3.76 1rgrA8 PRO 154 HA 0.00 0.09 0.28 -0.51 4.44 4.30 1rgrA8 PRO 154 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1rgrA8 PRO 154 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 1rgrA8 PRO 154 HG2 0.01 0.09 0.03 -0.04 2.03 2.12 1rgrA8 PRO 154 HG3 0.01 0.03 -0.01 -0.04 2.03 2.01 1rgrA8 PRO 154 HD2 0.01 -0.03 -0.38 -0.04 3.68 3.24 1rgrA8 PRO 154 HD3 0.00 0.12 0.02 -0.04 3.65 3.75