============================================================================= 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 -8.425 -11.781 6.162 -99.200 -91.000 PHE 16 1.000 -1.162 5.188 2.337 -99.200 -91.000 HIS 26 0.900 13.891 -1.117 -2.071 -99.200 -91.000 PHE 34 1.000 8.009 -2.929 -0.871 -99.200 -91.000 PHE 58 1.000 -6.087 -10.423 -1.901 -99.200 -91.000 HIS 69 0.900 4.777 2.250 -9.671 -99.200 -91.000 TYR 86 0.840 -9.096 -6.531 3.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rgrA6 GLU 62 HA 0.07 -0.10 0.23 -0.75 4.29 3.74 1rgrA6 GLU 62 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.11 1rgrA6 GLU 62 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 1rgrA6 GLU 62 HG2 -0.07 -0.02 -0.04 -0.04 2.34 2.17 1rgrA6 GLU 62 HG3 -0.12 0.08 -0.26 -0.04 2.34 1.99 1rgrA6 TYR 63 H 0.00 0.11 0.10 -0.55 8.29 7.95 1rgrA6 TYR 63 HA 0.08 0.22 0.61 -0.75 4.56 4.71 1rgrA6 TYR 63 HB2 0.21 -0.04 -0.18 -0.04 3.06 3.01 1rgrA6 TYR 63 HB3 0.16 -0.01 -0.10 -0.04 2.98 2.99 1rgrA6 TYR 63 HD2 0.16 -0.00 -0.15 -0.04 7.15 7.11 1rgrA6 TYR 63 HE2 0.14 0.00 -0.04 -0.04 6.85 6.92 1rgrA6 GLU 64 H 0.11 0.81 0.41 -0.55 8.60 9.38 1rgrA6 GLU 64 HA -0.08 0.10 0.85 -0.75 4.29 4.40 1rgrA6 GLU 64 HB2 0.00 0.00 0.18 -0.04 2.09 2.24 1rgrA6 GLU 64 HB3 -0.03 -0.00 0.01 -0.04 1.99 1.92 1rgrA6 GLU 64 HG2 -0.01 0.08 0.01 -0.04 2.34 2.38 1rgrA6 GLU 64 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1rgrA6 GLU 65 H -0.10 0.21 0.15 -0.55 8.60 8.32 1rgrA6 GLU 65 HA -0.43 0.33 0.94 -0.75 4.29 4.37 1rgrA6 GLU 65 HB2 -0.82 -0.00 -0.08 -0.04 2.09 1.15 1rgrA6 GLU 65 HB3 -0.57 -0.01 -0.13 -0.04 1.99 1.23 1rgrA6 GLU 65 HG2 -0.05 0.01 0.08 -0.04 2.34 2.34 1rgrA6 GLU 65 HG3 -0.09 -0.01 0.02 -0.04 2.34 2.22 1rgrA6 ILE 66 H -0.20 0.66 0.25 -0.55 8.25 8.41 1rgrA6 ILE 66 HA -0.05 0.11 0.84 -0.75 4.18 4.32 1rgrA6 ILE 66 HB -0.01 0.03 -0.11 -0.04 1.89 1.76 1rgrA6 ILE 66 HG12 -0.05 0.10 -0.04 -0.04 1.49 1.46 1rgrA6 ILE 66 HG13 -0.02 -0.09 0.16 -0.04 1.21 1.22 1rgrA6 ILE 66 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.73 1rgrA6 ILE 66 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1rgrA6 THR 67 H -0.02 0.20 0.11 -0.55 8.28 8.03 1rgrA6 THR 67 HA 0.03 0.18 0.82 -0.75 4.39 4.67 1rgrA6 THR 67 HB 0.02 0.01 0.09 -0.04 4.32 4.40 1rgrA6 THR 67 HG23 0.04 0.01 -0.19 -0.04 1.22 1.04 1rgrA6 LEU 68 H 0.05 0.74 0.30 -0.55 8.37 8.92 1rgrA6 LEU 68 HA 0.04 0.13 0.78 -0.75 4.35 4.56 1rgrA6 LEU 68 HB2 0.07 0.01 -0.23 -0.04 1.64 1.45 1rgrA6 LEU 68 HB3 0.12 0.04 0.05 -0.04 1.64 1.81 1rgrA6 LEU 68 HG 0.09 0.04 -0.02 -0.04 1.64 1.71 1rgrA6 LEU 68 HD13 0.15 -0.03 -0.13 -0.04 0.93 0.88 1rgrA6 LEU 68 HD23 0.21 -0.04 -0.43 -0.04 0.89 0.59 1rgrA6 GLU 69 H 0.04 0.15 0.15 -0.55 8.60 8.39 1rgrA6 GLU 69 HA 0.02 0.24 0.61 -0.75 4.29 4.41 1rgrA6 GLU 69 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 1rgrA6 GLU 69 HB3 0.00 0.12 0.00 -0.04 1.99 2.08 1rgrA6 GLU 69 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 1rgrA6 GLU 69 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 1rgrA6 ARG 70 H 0.00 0.59 -0.02 -0.55 8.46 8.47 1rgrA6 ARG 70 HA -0.09 -0.15 0.46 -0.75 4.34 3.81 1rgrA6 ARG 70 HB2 -0.02 0.16 0.02 -0.04 1.90 2.02 1rgrA6 ARG 70 HB3 -0.02 -0.04 0.14 -0.04 1.80 1.84 1rgrA6 ARG 70 HG2 -0.06 0.16 -0.44 -0.04 1.67 1.29 1rgrA6 ARG 70 HG3 -0.08 -0.21 -0.31 -0.04 1.67 1.04 1rgrA6 ARG 70 HD2 -0.02 0.19 -0.12 -0.04 3.22 3.23 1rgrA6 ARG 70 HD3 -0.02 -0.05 -0.29 -0.04 3.22 2.82 1rgrA6 GLY 71 H -0.09 0.08 0.32 -0.55 8.43 8.19 1rgrA6 GLY 71 HA2 -0.05 0.00 0.27 -0.51 4.01 3.72 1rgrA6 GLY 71 HA3 -0.08 0.12 0.42 -0.51 4.01 3.96 1rgrA6 ASN 72 H -0.05 0.14 0.06 -0.55 8.53 8.13 1rgrA6 ASN 72 HA -0.02 0.17 0.62 -0.75 4.76 4.77 1rgrA6 ASN 72 HB2 -0.02 0.18 -0.09 -0.04 2.88 2.90 1rgrA6 ASN 72 HB3 -0.02 -0.15 0.07 -0.04 2.79 2.64 1rgrA6 ASN 72 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.95 1rgrA6 ASN 72 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1rgrA6 SER 73 H -0.03 0.08 0.15 -0.55 8.46 8.12 1rgrA6 SER 73 HA -0.02 0.16 0.64 -0.75 4.49 4.51 1rgrA6 SER 73 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.90 1rgrA6 SER 73 HB3 -0.02 0.01 0.06 -0.04 3.93 3.94 1rgrA6 GLY 74 H -0.05 0.03 -0.12 -0.55 8.43 7.75 1rgrA6 GLY 74 HA2 -0.05 0.23 0.17 -0.51 4.01 3.85 1rgrA6 GLY 74 HA3 -0.06 -0.06 0.34 -0.51 4.01 3.72 1rgrA6 LEU 75 H -0.14 0.11 0.02 -0.55 8.37 7.81 1rgrA6 LEU 75 HA -0.22 0.16 0.70 -0.75 4.35 4.24 1rgrA6 LEU 75 HB2 -0.43 -0.06 0.20 -0.04 1.64 1.31 1rgrA6 LEU 75 HB3 -0.98 -0.03 0.10 -0.04 1.64 0.69 1rgrA6 LEU 75 HG -0.17 0.08 -0.05 -0.04 1.64 1.46 1rgrA6 LEU 75 HD13 -0.07 0.03 -0.14 -0.04 0.93 0.70 1rgrA6 LEU 75 HD23 -0.08 0.04 -0.09 -0.04 0.89 0.72 1rgrA6 GLY 76 H -0.39 0.12 0.19 -0.55 8.43 7.80 1rgrA6 GLY 76 HA2 -0.10 0.16 0.29 -0.51 4.01 3.85 1rgrA6 GLY 76 HA3 -0.12 0.11 0.98 -0.51 4.01 4.47 1rgrA6 PHE 77 H -0.25 0.09 0.27 -0.55 8.34 7.90 1rgrA6 PHE 77 HA -0.01 -0.18 0.60 -0.75 4.62 4.27 1rgrA6 PHE 77 HB2 -0.01 0.28 0.17 -0.04 3.15 3.55 1rgrA6 PHE 77 HB3 -0.00 0.02 0.20 -0.04 3.06 3.23 1rgrA6 PHE 77 HD2 -0.00 -0.07 -0.11 -0.04 7.28 7.06 1rgrA6 PHE 77 HE2 0.01 0.05 -0.09 -0.04 7.38 7.31 1rgrA6 PHE 77 HZ 0.02 0.08 -0.07 -0.04 7.32 7.30 1rgrA6 SER 78 H 0.13 0.52 -0.08 -0.55 8.46 8.48 1rgrA6 SER 78 HA 0.05 0.10 0.52 -0.75 4.49 4.40 1rgrA6 SER 78 HB2 -0.01 -0.11 0.10 -0.04 3.95 3.88 1rgrA6 SER 78 HB3 -0.04 0.09 -0.11 -0.04 3.93 3.82 1rgrA6 ILE 79 H 0.02 0.19 0.19 -0.55 8.25 8.10 1rgrA6 ILE 79 HA -0.13 0.03 0.57 -0.75 4.18 3.89 1rgrA6 ILE 79 HB -0.03 0.11 -0.09 -0.04 1.89 1.84 1rgrA6 ILE 79 HG12 0.09 -0.01 0.07 -0.04 1.49 1.60 1rgrA6 ILE 79 HG13 0.03 -0.03 0.19 -0.04 1.21 1.35 1rgrA6 ILE 79 HG23 0.05 -0.00 -0.17 -0.04 0.93 0.77 1rgrA6 ILE 79 HD13 0.14 0.01 -0.03 -0.04 0.88 0.96 1rgrA6 ALA 80 H -0.42 0.58 0.38 -0.55 8.40 8.40 1rgrA6 ALA 80 HA -0.33 0.10 0.70 -0.75 4.34 4.06 1rgrA6 ALA 80 HB3 -1.06 0.02 0.22 -0.04 1.41 0.55 1rgrA6 GLY 81 H -0.24 0.06 0.21 -0.55 8.43 7.91 1rgrA6 GLY 81 HA2 -0.04 -0.07 -0.07 -0.51 4.01 3.31 1rgrA6 GLY 81 HA3 0.03 0.22 0.39 -0.51 4.01 4.15 1rgrA6 GLY 82 H 0.14 0.05 0.24 -0.55 8.43 8.30 1rgrA6 GLY 82 HA2 0.11 0.26 0.53 -0.51 4.01 4.40 1rgrA6 GLY 82 HA3 0.11 -0.20 0.45 -0.51 4.01 3.86 1rgrA6 THR 83 H 0.05 0.52 0.20 -0.55 8.28 8.50 1rgrA6 THR 83 HA 0.04 0.20 0.28 -0.75 4.39 4.15 1rgrA6 THR 83 HB 0.02 0.09 -0.07 -0.04 4.32 4.32 1rgrA6 THR 83 HG23 0.01 0.05 -0.07 -0.04 1.22 1.18 1rgrA6 ASP 84 H 0.06 -0.16 -0.23 -0.55 8.40 7.53 1rgrA6 ASP 84 HA 0.04 0.19 0.60 -0.75 4.63 4.71 1rgrA6 ASP 84 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 1rgrA6 ASP 84 HB3 0.07 -0.19 0.07 -0.04 2.70 2.61 1rgrA6 ASN 85 H 0.10 0.02 -0.41 -0.55 8.53 7.69 1rgrA6 ASN 85 HA 0.05 0.26 0.73 -0.75 4.76 5.05 1rgrA6 ASN 85 HB2 0.05 0.11 -0.01 -0.04 2.88 2.99 1rgrA6 ASN 85 HB3 0.17 -0.23 0.02 -0.04 2.79 2.71 1rgrA6 ASN 85 HD21 -0.39 -0.09 0.01 -0.04 7.03 6.51 1rgrA6 ASN 85 HD22 -0.40 0.04 -0.01 -0.04 7.74 7.34 1rgrA6 PRO 86 HA 0.14 0.11 0.62 -0.51 4.44 4.80 1rgrA6 PRO 86 HB2 0.06 0.06 0.02 -0.04 2.28 2.38 1rgrA6 PRO 86 HB3 0.07 0.29 0.07 -0.04 2.02 2.41 1rgrA6 PRO 86 HG2 0.04 -0.02 0.03 -0.04 2.03 2.04 1rgrA6 PRO 86 HG3 0.04 0.07 0.00 -0.04 2.03 2.10 1rgrA6 PRO 86 HD2 0.05 0.05 0.16 -0.04 3.68 3.91 1rgrA6 PRO 86 HD3 0.05 0.16 -0.24 -0.04 3.65 3.58 1rgrA6 HIS 87 H 0.32 0.16 0.22 -0.55 8.41 8.56 1rgrA6 HIS 87 HA 0.08 0.21 0.84 -0.75 4.63 5.01 1rgrA6 HIS 87 HB2 0.10 -0.05 0.05 -0.04 3.26 3.32 1rgrA6 HIS 87 HB3 0.45 -0.03 0.15 -0.04 3.20 3.73 1rgrA6 HIS 87 HD2 0.33 -0.01 -0.02 -0.04 6.97 7.23 1rgrA6 HIS 87 HE1 0.04 0.00 0.03 -0.04 7.75 7.78 1rgrA6 ILE 88 H 0.10 0.07 0.17 -0.55 8.25 8.04 1rgrA6 ILE 88 HA -0.20 0.18 0.79 -0.75 4.18 4.20 1rgrA6 ILE 88 HB -0.24 -0.09 0.06 -0.04 1.89 1.58 1rgrA6 ILE 88 HG12 -0.53 0.06 0.01 -0.04 1.49 1.00 1rgrA6 ILE 88 HG13 -1.02 -0.01 0.09 -0.04 1.21 0.22 1rgrA6 ILE 88 HG23 -0.38 0.02 0.00 -0.04 0.93 0.53 1rgrA6 ILE 88 HD13 -0.05 0.04 0.01 -0.04 0.88 0.84 1rgrA6 GLY 89 H -0.12 0.16 0.13 -0.55 8.43 8.05 1rgrA6 GLY 89 HA2 -0.05 0.15 0.50 -0.51 4.01 4.11 1rgrA6 GLY 89 HA3 -0.06 0.06 0.35 -0.51 4.01 3.85 1rgrA6 ASP 90 H -0.10 0.06 -0.56 -0.55 8.40 7.25 1rgrA6 ASP 90 HA -0.05 0.13 0.65 -0.75 4.63 4.60 1rgrA6 ASP 90 HB2 -0.10 -0.06 0.02 -0.04 2.71 2.53 1rgrA6 ASP 90 HB3 -0.10 0.11 -0.08 -0.04 2.70 2.59 1rgrA6 ASP 91 H -0.04 0.12 -0.37 -0.55 8.40 7.56 1rgrA6 ASP 91 HA -0.00 0.01 0.32 -0.75 4.63 4.20 1rgrA6 ASP 91 HB2 -0.01 -0.04 -0.04 -0.04 2.71 2.59 1rgrA6 ASP 91 HB3 -0.01 0.17 0.32 -0.04 2.70 3.13 1rgrA6 PRO 92 HA 0.05 0.14 0.27 -0.51 4.44 4.39 1rgrA6 PRO 92 HB2 0.01 -0.09 0.19 -0.04 2.28 2.36 1rgrA6 PRO 92 HB3 0.01 0.02 -0.11 -0.04 2.02 1.90 1rgrA6 PRO 92 HG2 -0.01 0.03 -0.07 -0.04 2.03 1.94 1rgrA6 PRO 92 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 1rgrA6 PRO 92 HD2 -0.03 0.08 -0.28 -0.04 3.68 3.41 1rgrA6 PRO 92 HD3 -0.01 0.28 0.11 -0.04 3.65 3.98 1rgrA6 SER 93 H 0.03 0.18 0.19 -0.55 8.46 8.31 1rgrA6 SER 93 HA 0.01 -0.07 0.43 -0.75 4.49 4.10 1rgrA6 SER 93 HB2 -0.04 0.12 0.07 -0.04 3.95 4.06 1rgrA6 SER 93 HB3 -0.01 0.05 -0.06 -0.04 3.93 3.86 1rgrA6 ILE 94 H 0.05 0.03 0.21 -0.55 8.25 7.98 1rgrA6 ILE 94 HA 0.17 0.28 0.46 -0.75 4.18 4.34 1rgrA6 ILE 94 HB 0.04 -0.02 0.02 -0.04 1.89 1.90 1rgrA6 ILE 94 HG12 0.04 -0.03 0.09 -0.04 1.49 1.55 1rgrA6 ILE 94 HG13 0.04 -0.16 -0.06 -0.04 1.21 0.99 1rgrA6 ILE 94 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 1rgrA6 ILE 94 HD13 0.10 0.04 -0.27 -0.04 0.88 0.71 1rgrA6 PHE 95 H 0.07 0.35 0.02 -0.55 8.34 8.22 1rgrA6 PHE 95 HA -0.04 -0.05 0.69 -0.75 4.62 4.47 1rgrA6 PHE 95 HB2 -0.01 0.38 0.13 -0.04 3.15 3.61 1rgrA6 PHE 95 HB3 -0.01 0.07 -0.32 -0.04 3.06 2.76 1rgrA6 PHE 95 HD2 0.01 0.34 -0.05 -0.04 7.28 7.54 1rgrA6 PHE 95 HE2 0.09 0.00 0.09 -0.04 7.38 7.52 1rgrA6 PHE 95 HZ 0.20 -0.04 0.01 -0.04 7.32 7.45 1rgrA6 ILE 96 H 0.01 0.14 -0.20 -0.55 8.25 7.65 1rgrA6 ILE 96 HA -0.16 0.11 0.75 -0.75 4.18 4.12 1rgrA6 ILE 96 HB -0.19 -0.15 -0.40 -0.04 1.89 1.11 1rgrA6 ILE 96 HG12 -0.22 -0.02 -0.31 -0.04 1.49 0.89 1rgrA6 ILE 96 HG13 -0.20 -0.05 -0.21 -0.04 1.21 0.70 1rgrA6 ILE 96 HG23 -0.19 0.02 -0.16 -0.04 0.93 0.56 1rgrA6 ILE 96 HD13 -1.13 0.01 -0.11 -0.04 0.88 -0.38 1rgrA6 THR 97 H -0.15 0.29 0.38 -0.55 8.28 8.25 1rgrA6 THR 97 HA 0.06 0.15 0.83 -0.75 4.39 4.67 1rgrA6 THR 97 HB 0.03 0.04 0.07 -0.04 4.32 4.41 1rgrA6 THR 97 HG23 -0.14 0.00 -0.03 -0.04 1.22 1.01 1rgrA6 LYS 98 H -0.05 0.25 0.19 -0.55 8.42 8.25 1rgrA6 LYS 98 HA 0.00 0.21 0.76 -0.75 4.32 4.54 1rgrA6 LYS 98 HB2 -0.02 0.15 -0.08 -0.04 1.87 1.87 1rgrA6 LYS 98 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.66 1rgrA6 LYS 98 HG2 0.01 -0.11 -0.22 -0.04 1.46 1.10 1rgrA6 LYS 98 HG3 0.00 0.07 0.08 -0.04 1.46 1.57 1rgrA6 LYS 98 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.50 1rgrA6 LYS 98 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.59 1rgrA6 LYS 98 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1rgrA6 LYS 98 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 1rgrA6 ILE 99 H 0.03 0.31 0.16 -0.55 8.25 8.19 1rgrA6 ILE 99 HA 0.13 -0.01 0.93 -0.75 4.18 4.47 1rgrA6 ILE 99 HB 0.05 0.08 -0.25 -0.04 1.89 1.73 1rgrA6 ILE 99 HG12 0.03 -0.05 -0.10 -0.04 1.49 1.32 1rgrA6 ILE 99 HG13 0.03 0.01 0.01 -0.04 1.21 1.22 1rgrA6 ILE 99 HG23 0.11 0.00 -0.22 -0.04 0.93 0.78 1rgrA6 ILE 99 HD13 0.03 0.02 -0.24 -0.04 0.88 0.65 1rgrA6 ILE 100 H 0.08 0.20 -0.08 -0.55 8.25 7.90 1rgrA6 ILE 100 HA 0.01 0.21 0.70 -0.75 4.18 4.35 1rgrA6 ILE 100 HB -0.00 -0.26 -0.26 -0.04 1.89 1.33 1rgrA6 ILE 100 HG12 -0.01 0.00 -0.10 -0.04 1.49 1.35 1rgrA6 ILE 100 HG13 -0.00 0.11 -0.03 -0.04 1.21 1.25 1rgrA6 ILE 100 HG23 -0.02 0.03 -0.16 -0.04 0.93 0.74 1rgrA6 ILE 100 HD13 0.02 -0.02 -0.32 -0.04 0.88 0.52 1rgrA6 PRO 101 HA 0.01 0.04 0.34 -0.51 4.44 4.32 1rgrA6 PRO 101 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1rgrA6 PRO 101 HB3 0.00 0.06 0.07 -0.04 2.02 2.12 1rgrA6 PRO 101 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1rgrA6 PRO 101 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 1rgrA6 PRO 101 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 1rgrA6 PRO 101 HD3 0.01 0.23 0.27 -0.04 3.65 4.11 1rgrA6 GLY 102 H 0.01 0.13 0.17 -0.55 8.43 8.20 1rgrA6 GLY 102 HA2 0.00 0.07 0.30 -0.51 4.01 3.87 1rgrA6 GLY 102 HA3 -0.01 0.08 0.56 -0.51 4.01 4.14 1rgrA6 GLY 103 H 0.00 0.18 -0.21 -0.55 8.43 7.85 1rgrA6 GLY 103 HA2 -0.05 0.17 0.51 -0.51 4.01 4.13 1rgrA6 GLY 103 HA3 -0.03 0.14 0.47 -0.51 4.01 4.08 1rgrA6 ALA 104 H -0.15 0.01 -0.17 -0.55 8.40 7.54 1rgrA6 ALA 104 HA -0.04 0.25 0.39 -0.75 4.34 4.19 1rgrA6 ALA 104 HB3 -0.32 0.04 0.04 -0.04 1.41 1.14 1rgrA6 ALA 105 H 0.26 0.09 -0.10 -0.55 8.40 8.10 1rgrA6 ALA 105 HA 0.14 0.07 0.57 -0.75 4.34 4.37 1rgrA6 ALA 105 HB3 0.20 0.05 -0.01 -0.04 1.41 1.61 1rgrA6 ALA 106 H 0.07 0.04 -0.59 -0.55 8.40 7.38 1rgrA6 ALA 106 HA 0.04 0.04 0.30 -0.75 4.34 3.96 1rgrA6 ALA 106 HB3 0.03 0.02 -0.03 -0.04 1.41 1.38 1rgrA6 GLN 107 H 0.03 0.22 -0.31 -0.55 8.47 7.86 1rgrA6 GLN 107 HA 0.01 0.07 0.58 -0.75 4.36 4.27 1rgrA6 GLN 107 HB2 0.00 -0.04 0.04 -0.04 2.15 2.11 1rgrA6 GLN 107 HB3 0.00 0.23 0.11 -0.04 2.02 2.33 1rgrA6 GLN 107 HG2 0.01 0.00 -0.22 -0.04 2.40 2.15 1rgrA6 GLN 107 HG3 0.00 -0.04 -0.03 -0.04 2.39 2.28 1rgrA6 GLN 107 HE21 0.02 0.04 0.25 -0.04 6.97 7.24 1rgrA6 GLN 107 HE22 -0.00 0.28 0.17 -0.04 7.69 8.10 1rgrA6 ASP 108 H 0.04 0.33 0.02 -0.55 8.40 8.24 1rgrA6 ASP 108 HA 0.02 0.08 0.52 -0.75 4.63 4.50 1rgrA6 ASP 108 HB2 0.04 -0.05 0.21 -0.04 2.71 2.87 1rgrA6 ASP 108 HB3 0.06 -0.03 0.16 -0.04 2.70 2.85 1rgrA6 GLY 109 H 0.04 0.08 -0.16 -0.55 8.43 7.85 1rgrA6 GLY 109 HA2 0.02 0.14 0.65 -0.51 4.01 4.31 1rgrA6 GLY 109 HA3 0.03 -0.15 0.40 -0.51 4.01 3.77 1rgrA6 ARG 110 H 0.02 -0.24 0.15 -0.55 8.46 7.84 1rgrA6 ARG 110 HA 0.02 0.24 0.51 -0.75 4.34 4.36 1rgrA6 ARG 110 HB2 0.01 -0.08 -0.12 -0.04 1.90 1.67 1rgrA6 ARG 110 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 1rgrA6 ARG 110 HG2 0.01 0.03 0.13 -0.04 1.67 1.80 1rgrA6 ARG 110 HG3 0.01 0.30 -0.17 -0.04 1.67 1.77 1rgrA6 ARG 110 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 1rgrA6 ARG 110 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1rgrA6 LEU 111 H 0.02 -0.16 0.08 -0.55 8.37 7.76 1rgrA6 LEU 111 HA 0.02 0.17 0.69 -0.75 4.35 4.47 1rgrA6 LEU 111 HB2 0.01 0.03 -0.05 -0.04 1.64 1.59 1rgrA6 LEU 111 HB3 0.01 0.12 -0.38 -0.04 1.64 1.35 1rgrA6 LEU 111 HG 0.01 -0.19 0.03 -0.04 1.64 1.44 1rgrA6 LEU 111 HD13 0.01 0.01 -0.20 -0.04 0.93 0.71 1rgrA6 LEU 111 HD23 0.01 0.03 -0.08 -0.04 0.89 0.81 1rgrA6 ARG 112 H 0.01 -0.01 0.08 -0.55 8.46 7.99 1rgrA6 ARG 112 HA 0.00 0.06 0.54 -0.75 4.34 4.19 1rgrA6 ARG 112 HB2 0.00 0.00 0.13 -0.04 1.90 1.99 1rgrA6 ARG 112 HB3 -0.01 0.04 -0.06 -0.04 1.80 1.73 1rgrA6 ARG 112 HG2 -0.00 0.01 -0.05 -0.04 1.67 1.59 1rgrA6 ARG 112 HG3 0.00 -0.01 -0.05 -0.04 1.67 1.57 1rgrA6 ARG 112 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 1rgrA6 ARG 112 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1rgrA6 VAL 113 H -0.00 0.29 0.18 -0.55 8.24 8.16 1rgrA6 VAL 113 HA -0.02 0.02 0.25 -0.75 4.13 3.63 1rgrA6 VAL 113 HB -0.03 -0.10 -0.53 -0.04 2.12 1.42 1rgrA6 VAL 113 HG13 0.01 0.11 -0.36 -0.04 0.97 0.69 1rgrA6 VAL 113 HG23 0.01 -0.01 0.10 -0.04 0.95 1.01 1rgrA6 ASN 114 H -0.04 0.04 -0.06 -0.55 8.53 7.92 1rgrA6 ASN 114 HA -0.07 0.10 0.08 -0.75 4.76 4.12 1rgrA6 ASN 114 HB2 -0.29 0.04 -0.02 -0.04 2.88 2.58 1rgrA6 ASN 114 HB3 -0.11 -0.09 -0.11 -0.04 2.79 2.44 1rgrA6 ASN 114 HD21 -0.43 0.50 0.27 -0.04 7.03 7.33 1rgrA6 ASN 114 HD22 -0.20 -0.06 -0.01 -0.04 7.74 7.43 1rgrA6 ASP 115 H 0.00 0.24 0.14 -0.55 8.40 8.23 1rgrA6 ASP 115 HA 0.07 0.08 0.41 -0.75 4.63 4.43 1rgrA6 ASP 115 HB2 0.01 0.16 0.01 -0.04 2.71 2.85 1rgrA6 ASP 115 HB3 0.02 0.07 0.01 -0.04 2.70 2.75 1rgrA6 SER 116 H 0.03 0.42 0.16 -0.55 8.46 8.53 1rgrA6 SER 116 HA 0.14 -0.05 0.42 -0.75 4.49 4.24 1rgrA6 SER 116 HB2 -0.02 0.00 0.03 -0.04 3.95 3.92 1rgrA6 SER 116 HB3 -0.03 0.06 -0.07 -0.04 3.93 3.85 1rgrA6 ILE 117 H 0.05 0.17 0.14 -0.55 8.25 8.07 1rgrA6 ILE 117 HA 0.03 0.13 0.93 -0.75 4.18 4.52 1rgrA6 ILE 117 HB 0.04 0.13 0.13 -0.04 1.89 2.15 1rgrA6 ILE 117 HG12 0.01 0.12 -0.04 -0.04 1.49 1.54 1rgrA6 ILE 117 HG13 -0.00 -0.04 -0.09 -0.04 1.21 1.04 1rgrA6 ILE 117 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.67 1rgrA6 ILE 117 HD13 -0.05 -0.07 -0.10 -0.04 0.88 0.62 1rgrA6 LEU 118 H -0.00 0.50 0.39 -0.55 8.37 8.71 1rgrA6 LEU 118 HA -0.22 0.08 0.74 -0.75 4.35 4.19 1rgrA6 LEU 118 HB2 -0.66 0.02 -0.06 -0.04 1.64 0.91 1rgrA6 LEU 118 HB3 -0.22 0.03 0.01 -0.04 1.64 1.41 1rgrA6 LEU 118 HG -0.02 0.06 -0.02 -0.04 1.64 1.62 1rgrA6 LEU 118 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 1rgrA6 LEU 118 HD23 0.16 0.00 -0.14 -0.04 0.89 0.87 1rgrA6 PHE 119 H 0.00 0.23 0.22 -0.55 8.34 8.24 1rgrA6 PHE 119 HA -0.02 0.24 0.73 -0.75 4.62 4.82 1rgrA6 PHE 119 HB2 -0.17 -0.06 -0.08 -0.04 3.15 2.79 1rgrA6 PHE 119 HB3 -0.22 0.03 -0.22 -0.04 3.06 2.61 1rgrA6 PHE 119 HD2 -0.09 0.02 -0.18 -0.04 7.28 6.99 1rgrA6 PHE 119 HE2 -0.06 -0.02 -0.05 -0.04 7.38 7.21 1rgrA6 PHE 119 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.17 1rgrA6 VAL 120 H 0.14 0.51 0.12 -0.55 8.24 8.46 1rgrA6 VAL 120 HA 0.24 0.34 0.81 -0.75 4.13 4.76 1rgrA6 VAL 120 HB 0.10 -0.01 -0.05 -0.04 2.12 2.12 1rgrA6 VAL 120 HG13 0.07 -0.03 -0.04 -0.04 0.97 0.93 1rgrA6 VAL 120 HG23 0.12 -0.00 -0.05 -0.04 0.95 0.97 1rgrA6 ASN 121 H 0.28 0.78 0.20 -0.55 8.53 9.24 1rgrA6 ASN 121 HA 0.16 0.04 0.47 -0.75 4.76 4.68 1rgrA6 ASN 121 HB2 0.04 -0.07 0.35 -0.04 2.88 3.17 1rgrA6 ASN 121 HB3 0.05 0.06 0.15 -0.04 2.79 3.01 1rgrA6 ASN 121 HD21 0.07 0.17 0.26 -0.04 7.03 7.50 1rgrA6 ASN 121 HD22 0.08 0.02 0.15 -0.04 7.74 7.95 1rgrA6 GLU 122 H -0.00 0.15 0.43 -0.55 8.60 8.63 1rgrA6 GLU 122 HA -0.24 0.13 0.45 -0.75 4.29 3.88 1rgrA6 GLU 122 HB2 -0.04 -0.01 0.01 -0.04 2.09 2.01 1rgrA6 GLU 122 HB3 -0.10 0.00 0.05 -0.04 1.99 1.90 1rgrA6 GLU 122 HG2 -0.11 0.14 -0.04 -0.04 2.34 2.29 1rgrA6 GLU 122 HG3 -0.03 -0.05 -0.37 -0.04 2.34 1.85 1rgrA6 VAL 123 H 0.02 0.14 0.32 -0.55 8.24 8.17 1rgrA6 VAL 123 HA 0.03 0.05 0.49 -0.75 4.13 3.95 1rgrA6 VAL 123 HB 0.04 0.17 0.26 -0.04 2.12 2.55 1rgrA6 VAL 123 HG13 0.04 -0.04 -0.10 -0.04 0.97 0.83 1rgrA6 VAL 123 HG23 0.02 0.01 0.06 -0.04 0.95 0.99 1rgrA6 ASP 124 H 0.08 0.13 0.19 -0.55 8.40 8.25 1rgrA6 ASP 124 HA 0.31 0.23 0.68 -0.75 4.63 5.10 1rgrA6 ASP 124 HB2 0.25 0.05 0.19 -0.04 2.71 3.16 1rgrA6 ASP 124 HB3 0.22 0.06 0.13 -0.04 2.70 3.07 1rgrA6 VAL 125 H 0.05 0.29 -0.39 -0.55 8.24 7.63 1rgrA6 VAL 125 HA -0.00 0.12 0.51 -0.75 4.13 4.00 1rgrA6 VAL 125 HB 0.00 -0.25 0.04 -0.04 2.12 1.87 1rgrA6 VAL 125 HG13 0.01 0.02 -0.21 -0.04 0.97 0.75 1rgrA6 VAL 125 HG23 0.02 0.06 -0.10 -0.04 0.95 0.89 1rgrA6 ARG 126 H -0.01 0.04 -0.05 -0.55 8.46 7.89 1rgrA6 ARG 126 HA -0.01 -0.12 0.45 -0.75 4.34 3.91 1rgrA6 ARG 126 HB2 -0.17 0.27 0.27 -0.04 1.90 2.23 1rgrA6 ARG 126 HB3 -0.06 -0.05 0.28 -0.04 1.80 1.93 1rgrA6 ARG 126 HG2 -0.09 -0.06 -0.71 -0.04 1.67 0.77 1rgrA6 ARG 126 HG3 -0.10 -0.00 -0.47 -0.04 1.67 1.05 1rgrA6 ARG 126 HD2 0.01 0.47 0.04 -0.04 3.22 3.70 1rgrA6 ARG 126 HD3 0.01 -0.24 0.03 -0.04 3.22 2.98 1rgrA6 GLU 127 H -0.06 0.64 -0.47 -0.55 8.60 8.16 1rgrA6 GLU 127 HA -0.01 0.08 0.66 -0.75 4.29 4.26 1rgrA6 GLU 127 HB2 -0.02 0.12 0.12 -0.04 2.09 2.28 1rgrA6 GLU 127 HB3 -0.01 -0.01 0.18 -0.04 1.99 2.12 1rgrA6 GLU 127 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.25 1rgrA6 GLU 127 HG3 -0.07 0.11 0.08 -0.04 2.34 2.41 1rgrA6 VAL 128 H 0.00 0.41 -0.67 -0.55 8.24 7.43 1rgrA6 VAL 128 HA -0.00 0.22 0.69 -0.75 4.13 4.28 1rgrA6 VAL 128 HB -0.01 -0.07 0.07 -0.04 2.12 2.07 1rgrA6 VAL 128 HG13 -0.00 0.06 -0.23 -0.04 0.97 0.76 1rgrA6 VAL 128 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.65 1rgrA6 THR 129 H -0.01 0.23 0.16 -0.55 8.28 8.11 1rgrA6 THR 129 HA 0.02 -0.06 0.73 -0.75 4.39 4.33 1rgrA6 THR 129 HB -0.09 -0.02 0.07 -0.04 4.32 4.23 1rgrA6 THR 129 HG23 -0.00 0.06 0.08 -0.04 1.22 1.31 1rgrA6 HIS 130 H 0.09 0.14 0.20 -0.55 8.41 8.29 1rgrA6 HIS 130 HA 0.01 0.10 0.40 -0.75 4.63 4.38 1rgrA6 HIS 130 HB2 -0.01 0.19 0.05 -0.04 3.26 3.46 1rgrA6 HIS 130 HB3 0.00 -0.09 0.19 -0.04 3.20 3.26 1rgrA6 HIS 130 HD2 -0.01 -0.01 -0.22 -0.04 6.97 6.68 1rgrA6 HIS 130 HE1 -0.00 0.07 -0.02 -0.04 7.75 7.75 1rgrA6 SER 131 H -0.54 0.01 -0.45 -0.55 8.46 6.94 1rgrA6 SER 131 HA -0.27 0.13 0.43 -0.75 4.49 4.02 1rgrA6 SER 131 HB2 -0.19 0.00 0.02 -0.04 3.95 3.75 1rgrA6 SER 131 HB3 -0.15 0.09 0.03 -0.04 3.93 3.86 1rgrA6 ALA 132 H -0.10 0.26 -0.13 -0.55 8.40 7.89 1rgrA6 ALA 132 HA -0.03 0.14 0.59 -0.75 4.34 4.29 1rgrA6 ALA 132 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1rgrA6 ALA 133 H -0.02 0.27 -0.18 -0.55 8.40 7.92 1rgrA6 ALA 133 HA 0.02 0.09 0.54 -0.75 4.34 4.24 1rgrA6 ALA 133 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 1rgrA6 VAL 134 H 0.02 0.58 -0.01 -0.55 8.24 8.27 1rgrA6 VAL 134 HA 0.07 0.04 0.55 -0.75 4.13 4.03 1rgrA6 VAL 134 HB 0.10 0.03 0.12 -0.04 2.12 2.33 1rgrA6 VAL 134 HG13 -0.00 0.02 0.11 -0.04 0.97 1.06 1rgrA6 VAL 134 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.92 1rgrA6 GLU 135 H -0.00 0.30 -0.33 -0.55 8.60 8.02 1rgrA6 GLU 135 HA 0.01 0.05 0.52 -0.75 4.29 4.11 1rgrA6 GLU 135 HB2 -0.01 0.12 0.19 -0.04 2.09 2.35 1rgrA6 GLU 135 HB3 -0.01 0.09 0.18 -0.04 1.99 2.21 1rgrA6 GLU 135 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1rgrA6 GLU 135 HG3 0.00 -0.00 -0.07 -0.04 2.34 2.23 1rgrA6 ALA 136 H 0.02 0.29 -0.32 -0.55 8.40 7.84 1rgrA6 ALA 136 HA 0.03 0.05 0.49 -0.75 4.34 4.15 1rgrA6 ALA 136 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1rgrA6 LEU 137 H 0.06 0.42 -0.22 -0.55 8.37 8.08 1rgrA6 LEU 137 HA 0.10 0.06 0.57 -0.75 4.35 4.32 1rgrA6 LEU 137 HB2 0.10 0.05 0.24 -0.04 1.64 2.00 1rgrA6 LEU 137 HB3 0.14 -0.04 -0.02 -0.04 1.64 1.69 1rgrA6 LEU 137 HG 0.23 -0.06 -0.06 -0.04 1.64 1.71 1rgrA6 LEU 137 HD13 0.30 -0.01 -0.04 -0.04 0.93 1.14 1rgrA6 LEU 137 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.74 1rgrA6 LYS 138 H 0.04 0.50 -0.01 -0.55 8.42 8.39 1rgrA6 LYS 138 HA 0.01 0.09 0.63 -0.75 4.32 4.30 1rgrA6 LYS 138 HB2 0.00 0.00 0.06 -0.04 1.87 1.90 1rgrA6 LYS 138 HB3 0.00 -0.07 0.12 -0.04 1.79 1.80 1rgrA6 LYS 138 HG2 0.02 0.15 0.27 -0.04 1.46 1.85 1rgrA6 LYS 138 HG3 0.01 0.09 -0.01 -0.04 1.46 1.51 1rgrA6 LYS 138 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1rgrA6 LYS 138 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.63 1rgrA6 LYS 138 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1rgrA6 LYS 138 HE3 0.01 -0.01 -0.15 -0.04 2.99 2.80 1rgrA6 GLU 139 H 0.03 0.28 -0.25 -0.55 8.60 8.11 1rgrA6 GLU 139 HA 0.02 0.07 0.56 -0.75 4.29 4.18 1rgrA6 GLU 139 HB2 0.02 0.13 0.12 -0.04 2.09 2.31 1rgrA6 GLU 139 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1rgrA6 GLU 139 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 1rgrA6 GLU 139 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 1rgrA6 ALA 140 H 0.04 0.16 -0.48 -0.55 8.40 7.58 1rgrA6 ALA 140 HA 0.05 -0.02 0.57 -0.75 4.34 4.18 1rgrA6 ALA 140 HB3 0.07 0.07 0.08 -0.04 1.41 1.59 1rgrA6 GLY 141 H 0.02 0.18 -0.69 -0.55 8.43 7.40 1rgrA6 GLY 141 HA2 0.01 0.12 0.26 -0.51 4.01 3.90 1rgrA6 GLY 141 HA3 0.01 0.01 0.32 -0.51 4.01 3.85 1rgrA6 SER 142 H 0.01 0.14 0.15 -0.55 8.46 8.21 1rgrA6 SER 142 HA -0.00 0.14 0.42 -0.75 4.49 4.29 1rgrA6 SER 142 HB2 0.01 -0.00 0.07 -0.04 3.95 3.98 1rgrA6 SER 142 HB3 0.00 0.03 0.15 -0.04 3.93 4.07 1rgrA6 ILE 143 H 0.02 0.25 -0.66 -0.55 8.25 7.31 1rgrA6 ILE 143 HA 0.03 0.20 0.75 -0.75 4.18 4.41 1rgrA6 ILE 143 HB 0.04 -0.04 -0.11 -0.04 1.89 1.74 1rgrA6 ILE 143 HG12 0.03 0.13 0.11 -0.04 1.49 1.72 1rgrA6 ILE 143 HG13 0.03 -0.02 -0.03 -0.04 1.21 1.15 1rgrA6 ILE 143 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 1rgrA6 ILE 143 HD13 0.02 -0.05 -0.09 -0.04 0.88 0.71 1rgrA6 VAL 144 H 0.06 0.70 0.19 -0.55 8.24 8.65 1rgrA6 VAL 144 HA 0.09 0.06 0.73 -0.75 4.13 4.26 1rgrA6 VAL 144 HB 0.16 -0.05 -0.05 -0.04 2.12 2.15 1rgrA6 VAL 144 HG13 0.12 0.01 -0.02 -0.04 0.97 1.04 1rgrA6 VAL 144 HG23 0.21 0.00 -0.04 -0.04 0.95 1.09 1rgrA6 ARG 145 H 0.11 0.21 0.16 -0.55 8.46 8.40 1rgrA6 ARG 145 HA 0.06 0.17 0.70 -0.75 4.34 4.52 1rgrA6 ARG 145 HB2 0.23 -0.18 0.33 -0.04 1.90 2.23 1rgrA6 ARG 145 HB3 0.29 0.07 0.03 -0.04 1.80 2.15 1rgrA6 ARG 145 HG2 0.09 0.00 -0.06 -0.04 1.67 1.66 1rgrA6 ARG 145 HG3 0.10 0.11 -0.02 -0.04 1.67 1.82 1rgrA6 ARG 145 HD2 0.09 0.03 0.00 -0.04 3.22 3.30 1rgrA6 ARG 145 HD3 0.12 -0.08 0.08 -0.04 3.22 3.30 1rgrA6 LEU 146 H 0.02 0.78 0.24 -0.55 8.37 8.86 1rgrA6 LEU 146 HA 0.15 0.09 0.71 -0.75 4.35 4.55 1rgrA6 LEU 146 HB2 0.00 0.02 0.15 -0.04 1.64 1.77 1rgrA6 LEU 146 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1rgrA6 LEU 146 HG 0.09 0.11 -0.23 -0.04 1.64 1.56 1rgrA6 LEU 146 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1rgrA6 LEU 146 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.80 1rgrA6 TYR 147 H 0.25 0.46 0.37 -0.55 8.29 8.82 1rgrA6 TYR 147 HA 0.14 0.33 0.94 -0.75 4.56 5.21 1rgrA6 TYR 147 HB2 0.18 0.00 0.09 -0.04 3.06 3.30 1rgrA6 TYR 147 HB3 0.20 -0.02 -0.06 -0.04 2.98 3.05 1rgrA6 TYR 147 HD2 0.09 0.02 -0.31 -0.04 7.15 6.90 1rgrA6 TYR 147 HE2 0.10 -0.02 -0.11 -0.04 6.85 6.78 1rgrA6 VAL 148 H 0.14 0.72 0.34 -0.55 8.24 8.89 1rgrA6 VAL 148 HA 0.09 -0.02 0.86 -0.75 4.13 4.30 1rgrA6 VAL 148 HB 0.04 0.03 -0.02 -0.04 2.12 2.13 1rgrA6 VAL 148 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.91 1rgrA6 VAL 148 HG23 0.03 -0.00 -0.17 -0.04 0.95 0.76 1rgrA6 MET 149 H 0.08 0.18 0.12 -0.55 8.47 8.31 1rgrA6 MET 149 HA 0.14 0.23 0.48 -0.75 4.52 4.62 1rgrA6 MET 149 HB2 0.08 -0.04 0.07 -0.04 2.15 2.22 1rgrA6 MET 149 HB3 0.10 0.14 -0.16 -0.04 2.03 2.08 1rgrA6 MET 149 HG2 0.27 0.03 -0.21 -0.04 2.63 2.67 1rgrA6 MET 149 HG3 0.23 -0.14 -0.15 -0.04 2.56 2.47 1rgrA6 MET 149 HE3 0.24 -0.01 -0.08 -0.04 2.10 2.20 1rgrA6 ARG 150 H 0.06 0.71 0.31 -0.55 8.46 8.99 1rgrA6 ARG 150 HA 0.02 0.02 0.75 -0.75 4.34 4.38 1rgrA6 ARG 150 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 1rgrA6 ARG 150 HB3 0.01 0.01 -0.06 -0.04 1.80 1.72 1rgrA6 ARG 150 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.57 1rgrA6 ARG 150 HG3 0.02 -0.00 -0.13 -0.04 1.67 1.52 1rgrA6 ARG 150 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.10 1rgrA6 ARG 150 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1rgrA6 ARG 151 H 0.01 0.10 0.12 -0.55 8.46 8.14 1rgrA6 ARG 151 HA 0.02 0.14 0.53 -0.75 4.34 4.28 1rgrA6 ARG 151 HB2 0.01 0.01 0.06 -0.04 1.90 1.93 1rgrA6 ARG 151 HB3 -0.00 -0.05 0.13 -0.04 1.80 1.85 1rgrA6 ARG 151 HG2 0.01 0.08 -0.04 -0.04 1.67 1.68 1rgrA6 ARG 151 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 1rgrA6 ARG 151 HD2 -0.00 -0.06 -0.09 -0.04 3.22 3.02 1rgrA6 ARG 151 HD3 0.00 0.05 -0.51 -0.04 3.22 2.73 1rgrA6 LYS 152 H 0.01 0.30 0.15 -0.55 8.42 8.32 1rgrA6 LYS 152 HA 0.00 0.01 0.39 -0.75 4.32 3.97 1rgrA6 LYS 152 HB2 -0.00 0.08 -0.13 -0.04 1.87 1.78 1rgrA6 LYS 152 HB3 -0.00 0.06 -0.04 -0.04 1.79 1.77 1rgrA6 LYS 152 HG2 -0.00 -0.03 -0.13 -0.04 1.46 1.26 1rgrA6 LYS 152 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 1rgrA6 LYS 152 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.56 1rgrA6 LYS 152 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 1rgrA6 LYS 152 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.87 1rgrA6 LYS 152 HE3 -0.01 0.08 -0.04 -0.04 2.99 2.98 1rgrA6 PRO 153 HA 0.00 0.08 0.53 -0.51 4.44 4.54 1rgrA6 PRO 153 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1rgrA6 PRO 153 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1rgrA6 PRO 153 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 1rgrA6 PRO 153 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.04 1rgrA6 PRO 153 HD2 0.01 0.21 0.29 -0.04 3.68 4.15 1rgrA6 PRO 153 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 1rgrA6 PRO 154 HA 0.01 0.11 0.17 -0.51 4.44 4.22 1rgrA6 PRO 154 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 1rgrA6 PRO 154 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1rgrA6 PRO 154 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1rgrA6 PRO 154 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1rgrA6 PRO 154 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 1rgrA6 PRO 154 HD3 0.00 0.20 0.20 -0.04 3.65 4.01