============================================================================= 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 -7.566 -12.437 5.160 -99.200 -91.000 PHE 16 1.000 -1.385 4.833 2.147 -99.200 -91.000 HIS 26 0.900 13.487 -0.156 -2.568 -99.200 -91.000 PHE 34 1.000 8.368 -2.710 -0.695 -99.200 -91.000 PHE 58 1.000 -7.367 -10.196 -2.607 -99.200 -91.000 HIS 69 0.900 4.768 2.066 -9.432 -99.200 -91.000 TYR 86 0.840 -9.249 -6.594 2.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rgrA4 GLU 62 HA 0.02 -0.07 0.22 -0.75 4.29 3.70 1rgrA4 GLU 62 HB2 0.01 0.00 0.04 -0.04 2.09 2.10 1rgrA4 GLU 62 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1rgrA4 GLU 62 HG2 -0.01 -0.00 -0.11 -0.04 2.34 2.17 1rgrA4 GLU 62 HG3 -0.04 0.00 -0.38 -0.04 2.34 1.89 1rgrA4 TYR 63 H -0.15 0.17 0.08 -0.55 8.29 7.84 1rgrA4 TYR 63 HA 0.06 0.33 0.74 -0.75 4.56 4.93 1rgrA4 TYR 63 HB2 0.13 -0.09 -0.29 -0.04 3.06 2.77 1rgrA4 TYR 63 HB3 0.07 0.02 -0.19 -0.04 2.98 2.84 1rgrA4 TYR 63 HD2 0.14 0.01 -0.18 -0.04 7.15 7.07 1rgrA4 TYR 63 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.76 1rgrA4 GLU 64 H 0.12 0.57 0.17 -0.55 8.60 8.91 1rgrA4 GLU 64 HA -0.06 0.11 0.70 -0.75 4.29 4.29 1rgrA4 GLU 64 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1rgrA4 GLU 64 HB3 -0.02 0.05 -0.10 -0.04 1.99 1.88 1rgrA4 GLU 64 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 1rgrA4 GLU 64 HG3 -0.01 -0.02 -0.14 -0.04 2.34 2.13 1rgrA4 GLU 65 H -0.04 0.18 0.17 -0.55 8.60 8.37 1rgrA4 GLU 65 HA -0.33 0.32 0.86 -0.75 4.29 4.39 1rgrA4 GLU 65 HB2 -0.34 0.01 -0.05 -0.04 2.09 1.67 1rgrA4 GLU 65 HB3 0.05 -0.01 -0.03 -0.04 1.99 1.96 1rgrA4 GLU 65 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 1rgrA4 GLU 65 HG3 -0.04 -0.01 0.15 -0.04 2.34 2.40 1rgrA4 ILE 66 H -0.24 0.75 0.22 -0.55 8.25 8.44 1rgrA4 ILE 66 HA -0.08 0.10 0.81 -0.75 4.18 4.26 1rgrA4 ILE 66 HB -0.07 0.01 -0.09 -0.04 1.89 1.70 1rgrA4 ILE 66 HG12 -0.08 0.14 -0.06 -0.04 1.49 1.44 1rgrA4 ILE 66 HG13 -0.10 -0.11 0.11 -0.04 1.21 1.07 1rgrA4 ILE 66 HG23 -0.05 0.00 -0.22 -0.04 0.93 0.63 1rgrA4 ILE 66 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 1rgrA4 THR 67 H -0.06 0.20 0.09 -0.55 8.28 7.97 1rgrA4 THR 67 HA -0.04 0.28 0.88 -0.75 4.39 4.75 1rgrA4 THR 67 HB -0.02 0.00 0.06 -0.04 4.32 4.33 1rgrA4 THR 67 HG23 0.00 -0.00 -0.25 -0.04 1.22 0.93 1rgrA4 LEU 68 H 0.01 0.74 0.33 -0.55 8.37 8.90 1rgrA4 LEU 68 HA 0.03 0.14 0.80 -0.75 4.35 4.56 1rgrA4 LEU 68 HB2 0.00 0.04 -0.15 -0.04 1.64 1.49 1rgrA4 LEU 68 HB3 0.09 0.01 0.05 -0.04 1.64 1.75 1rgrA4 LEU 68 HG 0.08 0.02 -0.09 -0.04 1.64 1.61 1rgrA4 LEU 68 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.84 1rgrA4 LEU 68 HD23 0.23 -0.00 -0.36 -0.04 0.89 0.71 1rgrA4 GLU 69 H 0.04 0.14 0.11 -0.55 8.60 8.34 1rgrA4 GLU 69 HA 0.03 0.22 0.73 -0.75 4.29 4.51 1rgrA4 GLU 69 HB2 0.02 -0.08 0.14 -0.04 2.09 2.13 1rgrA4 GLU 69 HB3 0.02 0.13 -0.06 -0.04 1.99 2.04 1rgrA4 GLU 69 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1rgrA4 GLU 69 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 1rgrA4 ARG 70 H 0.03 0.42 -0.20 -0.55 8.46 8.16 1rgrA4 ARG 70 HA 0.00 -0.15 0.45 -0.75 4.34 3.89 1rgrA4 ARG 70 HB2 0.01 0.02 -0.03 -0.04 1.90 1.86 1rgrA4 ARG 70 HB3 -0.00 0.05 0.19 -0.04 1.80 2.00 1rgrA4 ARG 70 HG2 -0.04 0.02 -0.42 -0.04 1.67 1.19 1rgrA4 ARG 70 HG3 -0.06 -0.18 -0.20 -0.04 1.67 1.19 1rgrA4 ARG 70 HD2 -0.04 -0.17 -0.09 -0.04 3.22 2.89 1rgrA4 ARG 70 HD3 -0.01 0.24 0.08 -0.04 3.22 3.49 1rgrA4 GLY 71 H -0.01 -0.01 0.39 -0.55 8.43 8.25 1rgrA4 GLY 71 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 1rgrA4 GLY 71 HA3 -0.01 -0.13 0.38 -0.51 4.01 3.73 1rgrA4 ASN 72 H -0.03 0.48 -0.03 -0.55 8.53 8.41 1rgrA4 ASN 72 HA -0.01 0.23 0.36 -0.75 4.76 4.58 1rgrA4 ASN 72 HB2 -0.01 0.12 -0.13 -0.04 2.88 2.82 1rgrA4 ASN 72 HB3 -0.02 -0.24 0.17 -0.04 2.79 2.67 1rgrA4 ASN 72 HD21 -0.01 0.05 -0.13 -0.04 7.03 6.90 1rgrA4 ASN 72 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 1rgrA4 SER 73 H -0.02 0.10 0.16 -0.55 8.46 8.15 1rgrA4 SER 73 HA -0.03 0.17 0.63 -0.75 4.49 4.52 1rgrA4 SER 73 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1rgrA4 SER 73 HB3 -0.03 0.03 0.09 -0.04 3.93 3.98 1rgrA4 GLY 74 H -0.04 0.03 -0.06 -0.55 8.43 7.80 1rgrA4 GLY 74 HA2 -0.10 0.26 0.61 -0.51 4.01 4.27 1rgrA4 GLY 74 HA3 -0.09 -0.02 0.37 -0.51 4.01 3.76 1rgrA4 LEU 75 H -0.22 0.14 0.17 -0.55 8.37 7.90 1rgrA4 LEU 75 HA -0.09 0.01 0.79 -0.75 4.35 4.32 1rgrA4 LEU 75 HB2 -0.28 0.03 0.05 -0.04 1.64 1.40 1rgrA4 LEU 75 HB3 -0.11 0.12 -0.00 -0.04 1.64 1.61 1rgrA4 LEU 75 HG -0.86 -0.04 -0.06 -0.04 1.64 0.64 1rgrA4 LEU 75 HD13 -0.07 0.04 -0.19 -0.04 0.93 0.68 1rgrA4 LEU 75 HD23 -0.17 0.03 -0.12 -0.04 0.89 0.59 1rgrA4 GLY 76 H -0.21 0.07 0.16 -0.55 8.43 7.90 1rgrA4 GLY 76 HA2 -0.05 0.16 0.34 -0.51 4.01 3.96 1rgrA4 GLY 76 HA3 -0.00 -0.30 0.34 -0.51 4.01 3.53 1rgrA4 PHE 77 H -0.35 0.12 -0.02 -0.55 8.34 7.54 1rgrA4 PHE 77 HA -0.01 -0.09 0.56 -0.75 4.62 4.33 1rgrA4 PHE 77 HB2 -0.01 0.19 0.20 -0.04 3.15 3.48 1rgrA4 PHE 77 HB3 -0.00 0.06 0.11 -0.04 3.06 3.18 1rgrA4 PHE 77 HD2 -0.00 -0.01 -0.26 -0.04 7.28 6.96 1rgrA4 PHE 77 HE2 0.00 0.01 -0.11 -0.04 7.38 7.25 1rgrA4 PHE 77 HZ 0.00 0.04 -0.08 -0.04 7.32 7.24 1rgrA4 SER 78 H 0.18 0.84 0.22 -0.55 8.46 9.15 1rgrA4 SER 78 HA 0.03 0.13 0.80 -0.75 4.49 4.69 1rgrA4 SER 78 HB2 0.03 -0.07 -0.03 -0.04 3.95 3.84 1rgrA4 SER 78 HB3 -0.02 0.04 -0.13 -0.04 3.93 3.78 1rgrA4 ILE 79 H 0.02 0.20 0.17 -0.55 8.25 8.09 1rgrA4 ILE 79 HA -0.06 0.08 0.73 -0.75 4.18 4.18 1rgrA4 ILE 79 HB 0.02 0.15 -0.05 -0.04 1.89 1.97 1rgrA4 ILE 79 HG12 0.07 -0.02 0.04 -0.04 1.49 1.54 1rgrA4 ILE 79 HG13 0.05 -0.04 0.18 -0.04 1.21 1.36 1rgrA4 ILE 79 HG23 0.17 0.00 -0.20 -0.04 0.93 0.87 1rgrA4 ILE 79 HD13 0.14 0.02 -0.04 -0.04 0.88 0.96 1rgrA4 ALA 80 H -0.39 0.61 0.41 -0.55 8.40 8.49 1rgrA4 ALA 80 HA -0.27 0.12 0.72 -0.75 4.34 4.16 1rgrA4 ALA 80 HB3 -0.80 0.02 0.17 -0.04 1.41 0.75 1rgrA4 GLY 81 H -0.07 0.06 0.17 -0.55 8.43 8.04 1rgrA4 GLY 81 HA2 -0.05 -0.07 -0.13 -0.51 4.01 3.26 1rgrA4 GLY 81 HA3 0.02 0.22 0.35 -0.51 4.01 4.10 1rgrA4 GLY 82 H 0.12 0.04 0.22 -0.55 8.43 8.27 1rgrA4 GLY 82 HA2 0.12 0.21 0.53 -0.51 4.01 4.35 1rgrA4 GLY 82 HA3 0.12 -0.05 0.45 -0.51 4.01 4.01 1rgrA4 THR 83 H 0.06 0.56 0.16 -0.55 8.28 8.51 1rgrA4 THR 83 HA 0.04 0.15 0.22 -0.75 4.39 4.04 1rgrA4 THR 83 HB 0.02 0.08 -0.11 -0.04 4.32 4.28 1rgrA4 THR 83 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 1rgrA4 ASP 84 H 0.07 -0.09 -0.28 -0.55 8.40 7.56 1rgrA4 ASP 84 HA 0.04 0.18 0.56 -0.75 4.63 4.66 1rgrA4 ASP 84 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 1rgrA4 ASP 84 HB3 0.09 -0.16 0.04 -0.04 2.70 2.63 1rgrA4 ASN 85 H 0.08 0.17 -0.53 -0.55 8.53 7.71 1rgrA4 ASN 85 HA 0.03 0.22 0.61 -0.75 4.76 4.87 1rgrA4 ASN 85 HB2 -0.00 0.12 0.00 -0.04 2.88 2.97 1rgrA4 ASN 85 HB3 0.08 -0.24 -0.08 -0.04 2.79 2.51 1rgrA4 ASN 85 HD21 -0.17 -0.04 -0.13 -0.04 7.03 6.66 1rgrA4 ASN 85 HD22 -0.04 0.23 -0.43 -0.04 7.74 7.47 1rgrA4 PRO 86 HA 0.13 0.14 0.64 -0.51 4.44 4.84 1rgrA4 PRO 86 HB2 0.06 0.07 0.05 -0.04 2.28 2.42 1rgrA4 PRO 86 HB3 0.06 0.27 0.07 -0.04 2.02 2.38 1rgrA4 PRO 86 HG2 0.04 -0.00 0.05 -0.04 2.03 2.08 1rgrA4 PRO 86 HG3 0.04 0.05 0.01 -0.04 2.03 2.08 1rgrA4 PRO 86 HD2 0.04 0.06 0.16 -0.04 3.68 3.89 1rgrA4 PRO 86 HD3 0.04 0.14 -0.14 -0.04 3.65 3.65 1rgrA4 HIS 87 H 0.30 0.18 0.23 -0.55 8.41 8.57 1rgrA4 HIS 87 HA 0.08 0.21 0.85 -0.75 4.63 5.02 1rgrA4 HIS 87 HB2 0.09 -0.07 0.08 -0.04 3.26 3.31 1rgrA4 HIS 87 HB3 0.46 -0.02 0.15 -0.04 3.20 3.74 1rgrA4 HIS 87 HD2 0.26 -0.02 0.00 -0.04 6.97 7.17 1rgrA4 HIS 87 HE1 0.04 0.00 0.04 -0.04 7.75 7.79 1rgrA4 ILE 88 H 0.11 0.06 0.15 -0.55 8.25 8.02 1rgrA4 ILE 88 HA -0.18 0.20 0.77 -0.75 4.18 4.22 1rgrA4 ILE 88 HB -0.25 -0.10 0.07 -0.04 1.89 1.56 1rgrA4 ILE 88 HG12 -0.45 0.07 -0.01 -0.04 1.49 1.06 1rgrA4 ILE 88 HG13 -0.78 0.01 0.06 -0.04 1.21 0.45 1rgrA4 ILE 88 HG23 -0.55 0.02 -0.02 -0.04 0.93 0.34 1rgrA4 ILE 88 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.80 1rgrA4 GLY 89 H -0.12 0.16 0.12 -0.55 8.43 8.05 1rgrA4 GLY 89 HA2 -0.04 0.16 0.53 -0.51 4.01 4.15 1rgrA4 GLY 89 HA3 -0.05 0.06 0.34 -0.51 4.01 3.85 1rgrA4 ASP 90 H -0.08 0.05 -0.48 -0.55 8.40 7.33 1rgrA4 ASP 90 HA -0.04 0.14 0.66 -0.75 4.63 4.64 1rgrA4 ASP 90 HB2 -0.08 -0.03 0.01 -0.04 2.71 2.57 1rgrA4 ASP 90 HB3 -0.09 0.07 -0.06 -0.04 2.70 2.58 1rgrA4 ASP 91 H -0.02 0.11 -0.33 -0.55 8.40 7.61 1rgrA4 ASP 91 HA 0.01 0.03 0.31 -0.75 4.63 4.23 1rgrA4 ASP 91 HB2 0.00 -0.03 -0.03 -0.04 2.71 2.61 1rgrA4 ASP 91 HB3 0.00 0.15 0.32 -0.04 2.70 3.13 1rgrA4 PRO 92 HA 0.06 0.14 0.05 -0.51 4.44 4.18 1rgrA4 PRO 92 HB2 0.03 -0.16 0.13 -0.04 2.28 2.23 1rgrA4 PRO 92 HB3 0.02 0.04 -0.09 -0.04 2.02 1.95 1rgrA4 PRO 92 HG2 0.01 0.01 -0.11 -0.04 2.03 1.90 1rgrA4 PRO 92 HG3 0.01 0.04 0.00 -0.04 2.03 2.04 1rgrA4 PRO 92 HD2 -0.00 0.08 -0.30 -0.04 3.68 3.42 1rgrA4 PRO 92 HD3 0.00 0.27 0.10 -0.04 3.65 3.98 1rgrA4 SER 93 H 0.05 0.06 0.02 -0.55 8.46 8.04 1rgrA4 SER 93 HA 0.05 -0.09 0.29 -0.75 4.49 3.98 1rgrA4 SER 93 HB2 0.02 0.13 0.06 -0.04 3.95 4.12 1rgrA4 SER 93 HB3 0.05 0.02 -0.09 -0.04 3.93 3.87 1rgrA4 ILE 94 H 0.08 0.12 0.19 -0.55 8.25 8.09 1rgrA4 ILE 94 HA 0.16 0.18 0.27 -0.75 4.18 4.03 1rgrA4 ILE 94 HB 0.07 0.07 0.17 -0.04 1.89 2.16 1rgrA4 ILE 94 HG12 0.05 0.09 0.15 -0.04 1.49 1.73 1rgrA4 ILE 94 HG13 0.04 -0.12 -0.03 -0.04 1.21 1.06 1rgrA4 ILE 94 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 1rgrA4 ILE 94 HD13 0.09 -0.01 -0.18 -0.04 0.88 0.73 1rgrA4 PHE 95 H 0.12 0.31 0.06 -0.55 8.34 8.28 1rgrA4 PHE 95 HA 0.03 0.15 0.80 -0.75 4.62 4.84 1rgrA4 PHE 95 HB2 0.02 -0.02 -0.23 -0.04 3.15 2.89 1rgrA4 PHE 95 HB3 0.03 0.10 -0.28 -0.04 3.06 2.86 1rgrA4 PHE 95 HD2 0.04 0.28 -0.12 -0.04 7.28 7.44 1rgrA4 PHE 95 HE2 0.10 -0.03 0.03 -0.04 7.38 7.43 1rgrA4 PHE 95 HZ 0.16 -0.01 -0.07 -0.04 7.32 7.36 1rgrA4 ILE 96 H 0.07 0.32 0.03 -0.55 8.25 8.12 1rgrA4 ILE 96 HA -0.06 0.02 0.71 -0.75 4.18 4.10 1rgrA4 ILE 96 HB -0.05 0.36 0.19 -0.04 1.89 2.35 1rgrA4 ILE 96 HG12 0.08 -0.10 -0.16 -0.04 1.49 1.27 1rgrA4 ILE 96 HG13 -0.04 -0.00 0.01 -0.04 1.21 1.13 1rgrA4 ILE 96 HG23 0.01 -0.05 0.02 -0.04 0.93 0.86 1rgrA4 ILE 96 HD13 -0.67 0.01 0.01 -0.04 0.88 0.19 1rgrA4 THR 97 H -0.13 0.34 0.43 -0.55 8.28 8.38 1rgrA4 THR 97 HA 0.07 0.13 0.78 -0.75 4.39 4.62 1rgrA4 THR 97 HB -0.20 -0.01 0.09 -0.04 4.32 4.16 1rgrA4 THR 97 HG23 -0.11 -0.01 -0.16 -0.04 1.22 0.90 1rgrA4 LYS 98 H 0.00 0.35 0.21 -0.55 8.42 8.43 1rgrA4 LYS 98 HA 0.03 0.19 0.68 -0.75 4.32 4.47 1rgrA4 LYS 98 HB2 0.01 -0.08 -0.07 -0.04 1.87 1.69 1rgrA4 LYS 98 HB3 0.02 0.09 0.04 -0.04 1.79 1.90 1rgrA4 LYS 98 HG2 0.02 0.17 0.03 -0.04 1.46 1.64 1rgrA4 LYS 98 HG3 0.00 -0.07 -0.38 -0.04 1.46 0.96 1rgrA4 LYS 98 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1rgrA4 LYS 98 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.52 1rgrA4 LYS 98 HE2 0.01 0.03 0.02 -0.04 2.99 3.02 1rgrA4 LYS 98 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1rgrA4 ILE 99 H 0.04 0.27 0.16 -0.55 8.25 8.16 1rgrA4 ILE 99 HA 0.12 0.03 0.86 -0.75 4.18 4.44 1rgrA4 ILE 99 HB 0.05 0.03 -0.14 -0.04 1.89 1.78 1rgrA4 ILE 99 HG12 0.03 0.01 0.06 -0.04 1.49 1.54 1rgrA4 ILE 99 HG13 0.03 -0.03 0.10 -0.04 1.21 1.27 1rgrA4 ILE 99 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 1rgrA4 ILE 99 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 1rgrA4 ILE 100 H 0.08 0.26 -0.26 -0.55 8.25 7.77 1rgrA4 ILE 100 HA 0.02 0.19 0.59 -0.75 4.18 4.23 1rgrA4 ILE 100 HB -0.00 -0.24 -0.16 -0.04 1.89 1.45 1rgrA4 ILE 100 HG12 -0.02 -0.01 -0.08 -0.04 1.49 1.34 1rgrA4 ILE 100 HG13 -0.01 0.10 -0.04 -0.04 1.21 1.23 1rgrA4 ILE 100 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 1rgrA4 ILE 100 HD13 0.00 -0.00 -0.33 -0.04 0.88 0.51 1rgrA4 PRO 101 HA 0.02 0.03 0.46 -0.51 4.44 4.43 1rgrA4 PRO 101 HB2 0.01 0.03 0.07 -0.04 2.28 2.34 1rgrA4 PRO 101 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1rgrA4 PRO 101 HG2 0.01 0.04 0.10 -0.04 2.03 2.13 1rgrA4 PRO 101 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 1rgrA4 PRO 101 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 1rgrA4 PRO 101 HD3 0.01 0.32 0.33 -0.04 3.65 4.27 1rgrA4 GLY 102 H 0.01 0.13 0.20 -0.55 8.43 8.23 1rgrA4 GLY 102 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1rgrA4 GLY 102 HA3 0.00 0.10 0.58 -0.51 4.01 4.18 1rgrA4 GLY 103 H 0.02 0.22 -0.22 -0.55 8.43 7.91 1rgrA4 GLY 103 HA2 0.00 0.10 0.49 -0.51 4.01 4.09 1rgrA4 GLY 103 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 1rgrA4 ALA 104 H 0.02 0.03 -0.19 -0.55 8.40 7.72 1rgrA4 ALA 104 HA 0.04 0.13 0.44 -0.75 4.34 4.20 1rgrA4 ALA 104 HB3 0.04 0.09 0.20 -0.04 1.41 1.70 1rgrA4 ALA 105 H 0.19 0.25 -0.01 -0.55 8.40 8.28 1rgrA4 ALA 105 HA 0.08 0.03 0.55 -0.75 4.34 4.24 1rgrA4 ALA 105 HB3 0.16 0.09 -0.08 -0.04 1.41 1.54 1rgrA4 ALA 106 H 0.06 0.15 -0.42 -0.55 8.40 7.65 1rgrA4 ALA 106 HA 0.02 0.06 0.51 -0.75 4.34 4.18 1rgrA4 ALA 106 HB3 0.03 0.05 0.06 -0.04 1.41 1.50 1rgrA4 GLN 107 H 0.03 0.15 -0.27 -0.55 8.47 7.84 1rgrA4 GLN 107 HA 0.01 0.09 0.52 -0.75 4.36 4.24 1rgrA4 GLN 107 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 1rgrA4 GLN 107 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1rgrA4 GLN 107 HG2 0.02 0.05 -0.23 -0.04 2.40 2.20 1rgrA4 GLN 107 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.31 1rgrA4 GLN 107 HE21 0.03 -0.04 0.09 -0.04 6.97 7.01 1rgrA4 GLN 107 HE22 0.03 0.10 0.13 -0.04 7.69 7.91 1rgrA4 ASP 108 H 0.03 0.48 0.08 -0.55 8.40 8.44 1rgrA4 ASP 108 HA 0.01 0.07 0.44 -0.75 4.63 4.40 1rgrA4 ASP 108 HB2 0.03 -0.03 0.20 -0.04 2.71 2.87 1rgrA4 ASP 108 HB3 0.03 -0.08 0.12 -0.04 2.70 2.73 1rgrA4 GLY 109 H 0.01 0.09 -0.21 -0.55 8.43 7.78 1rgrA4 GLY 109 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 1rgrA4 GLY 109 HA3 -0.00 0.17 0.69 -0.51 4.01 4.36 1rgrA4 ARG 110 H -0.00 0.46 0.16 -0.55 8.46 8.52 1rgrA4 ARG 110 HA -0.04 0.20 0.64 -0.75 4.34 4.38 1rgrA4 ARG 110 HB2 -0.10 -0.09 0.10 -0.04 1.90 1.77 1rgrA4 ARG 110 HB3 -0.13 0.08 0.08 -0.04 1.80 1.79 1rgrA4 ARG 110 HG2 -0.03 -0.08 -0.25 -0.04 1.67 1.28 1rgrA4 ARG 110 HG3 -0.08 0.00 -0.16 -0.04 1.67 1.40 1rgrA4 ARG 110 HD2 -0.06 -0.00 -0.13 -0.04 3.22 2.99 1rgrA4 ARG 110 HD3 -0.04 0.20 -0.30 -0.04 3.22 3.03 1rgrA4 LEU 111 H -0.01 0.19 -0.39 -0.55 8.37 7.61 1rgrA4 LEU 111 HA 0.01 0.01 0.28 -0.75 4.35 3.90 1rgrA4 LEU 111 HB2 0.01 -0.01 0.00 -0.04 1.64 1.60 1rgrA4 LEU 111 HB3 0.01 0.04 -0.00 -0.04 1.64 1.65 1rgrA4 LEU 111 HG 0.00 0.03 -0.30 -0.04 1.64 1.33 1rgrA4 LEU 111 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1rgrA4 LEU 111 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 1rgrA4 ARG 112 H -0.01 0.11 -0.47 -0.55 8.46 7.54 1rgrA4 ARG 112 HA 0.01 0.04 0.64 -0.75 4.34 4.27 1rgrA4 ARG 112 HB2 -0.01 0.01 0.02 -0.04 1.90 1.87 1rgrA4 ARG 112 HB3 -0.00 0.06 -0.11 -0.04 1.80 1.71 1rgrA4 ARG 112 HG2 0.01 0.02 -0.03 -0.04 1.67 1.63 1rgrA4 ARG 112 HG3 0.00 -0.04 -0.08 -0.04 1.67 1.51 1rgrA4 ARG 112 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1rgrA4 ARG 112 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 1rgrA4 VAL 113 H 0.01 0.28 -0.15 -0.55 8.24 7.83 1rgrA4 VAL 113 HA -0.03 0.08 0.17 -0.75 4.13 3.59 1rgrA4 VAL 113 HB 0.03 -0.11 -0.63 -0.04 2.12 1.36 1rgrA4 VAL 113 HG13 0.02 0.07 -0.32 -0.04 0.97 0.70 1rgrA4 VAL 113 HG23 0.05 0.07 -0.02 -0.04 0.95 1.01 1rgrA4 ASN 114 H 0.07 0.05 -0.05 -0.55 8.53 8.05 1rgrA4 ASN 114 HA 0.20 0.07 0.10 -0.75 4.76 4.38 1rgrA4 ASN 114 HB2 0.06 -0.01 0.11 -0.04 2.88 3.00 1rgrA4 ASN 114 HB3 0.08 0.01 0.10 -0.04 2.79 2.93 1rgrA4 ASN 114 HD21 0.06 0.00 0.05 -0.04 7.03 7.09 1rgrA4 ASN 114 HD22 0.09 0.00 0.05 -0.04 7.74 7.85 1rgrA4 ASP 115 H 0.05 0.66 0.64 -0.55 8.40 9.20 1rgrA4 ASP 115 HA 0.04 0.09 0.74 -0.75 4.63 4.74 1rgrA4 ASP 115 HB2 -0.04 0.06 0.20 -0.04 2.71 2.88 1rgrA4 ASP 115 HB3 0.00 -0.07 -0.01 -0.04 2.70 2.58 1rgrA4 SER 116 H 0.07 0.22 -0.08 -0.55 8.46 8.12 1rgrA4 SER 116 HA 0.16 0.13 0.46 -0.75 4.49 4.49 1rgrA4 SER 116 HB2 0.05 0.00 0.12 -0.04 3.95 4.08 1rgrA4 SER 116 HB3 0.08 0.02 -0.13 -0.04 3.93 3.85 1rgrA4 ILE 117 H 0.08 0.35 0.41 -0.55 8.25 8.54 1rgrA4 ILE 117 HA 0.09 0.17 0.43 -0.75 4.18 4.12 1rgrA4 ILE 117 HB 0.08 -0.03 -0.03 -0.04 1.89 1.87 1rgrA4 ILE 117 HG12 0.06 0.14 0.12 -0.04 1.49 1.77 1rgrA4 ILE 117 HG13 0.06 -0.11 0.11 -0.04 1.21 1.23 1rgrA4 ILE 117 HG23 0.01 0.04 -0.02 -0.04 0.93 0.92 1rgrA4 ILE 117 HD13 0.08 -0.03 -0.09 -0.04 0.88 0.79 1rgrA4 LEU 118 H 0.13 0.56 0.45 -0.55 8.37 8.97 1rgrA4 LEU 118 HA -0.05 -0.03 0.96 -0.75 4.35 4.47 1rgrA4 LEU 118 HB2 -0.05 -0.01 -0.04 -0.04 1.64 1.50 1rgrA4 LEU 118 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 1rgrA4 LEU 118 HG 0.13 0.02 0.02 -0.04 1.64 1.77 1rgrA4 LEU 118 HD13 0.10 -0.07 0.23 -0.04 0.93 1.16 1rgrA4 LEU 118 HD23 0.30 -0.05 -0.09 -0.04 0.89 1.01 1rgrA4 PHE 119 H 0.27 0.26 0.25 -0.55 8.34 8.58 1rgrA4 PHE 119 HA 0.04 0.40 0.85 -0.75 4.62 5.15 1rgrA4 PHE 119 HB2 -0.10 -0.03 -0.02 -0.04 3.15 2.95 1rgrA4 PHE 119 HB3 -0.11 0.01 -0.25 -0.04 3.06 2.67 1rgrA4 PHE 119 HD2 -0.10 -0.00 -0.41 -0.04 7.28 6.73 1rgrA4 PHE 119 HE2 -0.10 0.02 -0.09 -0.04 7.38 7.16 1rgrA4 PHE 119 HZ -0.09 -0.00 -0.07 -0.04 7.32 7.12 1rgrA4 VAL 120 H 0.19 0.54 0.10 -0.55 8.24 8.52 1rgrA4 VAL 120 HA 0.25 0.30 0.59 -0.75 4.13 4.51 1rgrA4 VAL 120 HB 0.12 0.00 -0.07 -0.04 2.12 2.12 1rgrA4 VAL 120 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.90 1rgrA4 VAL 120 HG23 0.10 0.00 -0.15 -0.04 0.95 0.87 1rgrA4 ASN 121 H 0.27 0.83 0.16 -0.55 8.53 9.25 1rgrA4 ASN 121 HA 0.20 0.05 0.47 -0.75 4.76 4.73 1rgrA4 ASN 121 HB2 0.11 -0.03 0.38 -0.04 2.88 3.30 1rgrA4 ASN 121 HB3 0.10 0.04 0.10 -0.04 2.79 2.99 1rgrA4 ASN 121 HD21 0.06 0.15 0.24 -0.04 7.03 7.43 1rgrA4 ASN 121 HD22 0.07 0.01 0.14 -0.04 7.74 7.92 1rgrA4 GLU 122 H 0.16 0.23 0.16 -0.55 8.60 8.60 1rgrA4 GLU 122 HA -0.00 0.08 0.28 -0.75 4.29 3.89 1rgrA4 GLU 122 HB2 0.05 0.09 -0.23 -0.04 2.09 1.96 1rgrA4 GLU 122 HB3 0.06 -0.00 -0.07 -0.04 1.99 1.93 1rgrA4 GLU 122 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.34 1rgrA4 GLU 122 HG3 -0.08 0.03 0.09 -0.04 2.34 2.34 1rgrA4 VAL 123 H 0.14 0.12 0.25 -0.55 8.24 8.20 1rgrA4 VAL 123 HA 0.08 0.07 0.55 -0.75 4.13 4.07 1rgrA4 VAL 123 HB 0.06 0.15 0.22 -0.04 2.12 2.51 1rgrA4 VAL 123 HG13 -0.00 -0.01 -0.25 -0.04 0.97 0.67 1rgrA4 VAL 123 HG23 0.04 0.01 0.03 -0.04 0.95 0.98 1rgrA4 ASP 124 H -0.03 0.15 0.16 -0.55 8.40 8.14 1rgrA4 ASP 124 HA -0.91 0.15 0.58 -0.75 4.63 3.70 1rgrA4 ASP 124 HB2 -0.15 0.03 0.10 -0.04 2.71 2.64 1rgrA4 ASP 124 HB3 -0.12 -0.02 0.22 -0.04 2.70 2.74 1rgrA4 VAL 125 H -0.27 0.51 0.21 -0.55 8.24 8.14 1rgrA4 VAL 125 HA -0.08 0.11 0.67 -0.75 4.13 4.07 1rgrA4 VAL 125 HB -0.02 -0.05 0.00 -0.04 2.12 2.01 1rgrA4 VAL 125 HG13 -0.02 -0.02 -0.25 -0.04 0.97 0.65 1rgrA4 VAL 125 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.78 1rgrA4 ARG 126 H -0.06 0.25 0.16 -0.55 8.46 8.26 1rgrA4 ARG 126 HA -0.00 0.09 0.54 -0.75 4.34 4.22 1rgrA4 ARG 126 HB2 -0.03 0.02 0.10 -0.04 1.90 1.94 1rgrA4 ARG 126 HB3 -0.04 0.07 0.16 -0.04 1.80 1.95 1rgrA4 ARG 126 HG2 -0.28 0.14 -0.25 -0.04 1.67 1.24 1rgrA4 ARG 126 HG3 -0.14 0.01 -0.07 -0.04 1.67 1.42 1rgrA4 ARG 126 HD2 -0.06 0.01 0.00 -0.04 3.22 3.13 1rgrA4 ARG 126 HD3 -0.06 -0.00 -0.01 -0.04 3.22 3.10 1rgrA4 GLU 127 H -0.06 0.31 0.31 -0.55 8.60 8.62 1rgrA4 GLU 127 HA 0.00 -0.05 0.67 -0.75 4.29 4.15 1rgrA4 GLU 127 HB2 -0.03 0.07 0.25 -0.04 2.09 2.34 1rgrA4 GLU 127 HB3 -0.01 0.01 0.18 -0.04 1.99 2.13 1rgrA4 GLU 127 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.22 1rgrA4 GLU 127 HG3 -0.03 0.03 0.08 -0.04 2.34 2.37 1rgrA4 VAL 128 H 0.00 0.44 -0.28 -0.55 8.24 7.85 1rgrA4 VAL 128 HA -0.01 0.20 0.70 -0.75 4.13 4.26 1rgrA4 VAL 128 HB -0.04 0.32 -0.26 -0.04 2.12 2.10 1rgrA4 VAL 128 HG13 -0.01 -0.01 -0.42 -0.04 0.97 0.49 1rgrA4 VAL 128 HG23 -0.03 -0.00 0.07 -0.04 0.95 0.95 1rgrA4 THR 129 H -0.01 0.25 0.15 -0.55 8.28 8.12 1rgrA4 THR 129 HA 0.05 -0.07 0.67 -0.75 4.39 4.28 1rgrA4 THR 129 HB -0.05 -0.02 0.15 -0.04 4.32 4.36 1rgrA4 THR 129 HG23 -0.05 -0.04 0.02 -0.04 1.22 1.12 1rgrA4 HIS 130 H 0.16 0.13 0.20 -0.55 8.41 8.35 1rgrA4 HIS 130 HA 0.01 0.12 0.44 -0.75 4.63 4.45 1rgrA4 HIS 130 HB2 -0.01 0.19 0.02 -0.04 3.26 3.42 1rgrA4 HIS 130 HB3 0.01 -0.10 0.17 -0.04 3.20 3.23 1rgrA4 HIS 130 HD2 0.00 -0.07 0.05 -0.04 6.97 6.91 1rgrA4 HIS 130 HE1 -0.02 0.05 -0.05 -0.04 7.75 7.68 1rgrA4 SER 131 H -0.61 0.04 -0.36 -0.55 8.46 6.97 1rgrA4 SER 131 HA -0.32 0.12 0.46 -0.75 4.49 4.00 1rgrA4 SER 131 HB2 -0.19 0.00 0.01 -0.04 3.95 3.74 1rgrA4 SER 131 HB3 -0.16 0.09 0.02 -0.04 3.93 3.83 1rgrA4 ALA 132 H -0.11 0.24 -0.19 -0.55 8.40 7.78 1rgrA4 ALA 132 HA -0.05 0.11 0.56 -0.75 4.34 4.21 1rgrA4 ALA 132 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1rgrA4 ALA 133 H -0.04 0.23 -0.25 -0.55 8.40 7.79 1rgrA4 ALA 133 HA 0.01 0.09 0.51 -0.75 4.34 4.20 1rgrA4 ALA 133 HB3 0.03 0.04 0.04 -0.04 1.41 1.47 1rgrA4 VAL 134 H -0.03 0.59 -0.00 -0.55 8.24 8.25 1rgrA4 VAL 134 HA 0.03 0.04 0.43 -0.75 4.13 3.88 1rgrA4 VAL 134 HB 0.02 0.07 0.14 -0.04 2.12 2.30 1rgrA4 VAL 134 HG13 -0.07 0.01 0.06 -0.04 0.97 0.93 1rgrA4 VAL 134 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.92 1rgrA4 GLU 135 H -0.03 0.27 -0.39 -0.55 8.60 7.90 1rgrA4 GLU 135 HA -0.02 0.08 0.61 -0.75 4.29 4.20 1rgrA4 GLU 135 HB2 -0.03 0.07 0.14 -0.04 2.09 2.23 1rgrA4 GLU 135 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 1rgrA4 GLU 135 HG2 -0.05 0.02 0.10 -0.04 2.34 2.37 1rgrA4 GLU 135 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 1rgrA4 ALA 136 H -0.00 0.35 -0.22 -0.55 8.40 7.98 1rgrA4 ALA 136 HA 0.02 0.04 0.53 -0.75 4.34 4.16 1rgrA4 ALA 136 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1rgrA4 LEU 137 H 0.03 0.41 -0.34 -0.55 8.37 7.92 1rgrA4 LEU 137 HA 0.08 0.03 0.54 -0.75 4.35 4.24 1rgrA4 LEU 137 HB2 0.05 0.09 0.19 -0.04 1.64 1.93 1rgrA4 LEU 137 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.59 1rgrA4 LEU 137 HG 0.26 -0.05 -0.08 -0.04 1.64 1.73 1rgrA4 LEU 137 HD13 0.32 -0.01 -0.04 -0.04 0.93 1.15 1rgrA4 LEU 137 HD23 0.11 -0.02 -0.14 -0.04 0.89 0.80 1rgrA4 LYS 138 H -0.00 0.35 -0.13 -0.55 8.42 8.08 1rgrA4 LYS 138 HA -0.02 0.10 0.55 -0.75 4.32 4.20 1rgrA4 LYS 138 HB2 -0.02 0.08 0.17 -0.04 1.87 2.06 1rgrA4 LYS 138 HB3 -0.02 0.01 0.08 -0.04 1.79 1.81 1rgrA4 LYS 138 HG2 -0.06 -0.07 0.03 -0.04 1.46 1.32 1rgrA4 LYS 138 HG3 -0.05 0.19 0.15 -0.04 1.46 1.71 1rgrA4 LYS 138 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 1rgrA4 LYS 138 HD3 -0.04 0.05 0.06 -0.04 1.68 1.71 1rgrA4 LYS 138 HE2 -0.07 -0.07 0.06 -0.04 2.99 2.86 1rgrA4 LYS 138 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.86 1rgrA4 GLU 139 H 0.01 0.27 -0.27 -0.55 8.60 8.07 1rgrA4 GLU 139 HA 0.01 0.03 0.47 -0.75 4.29 4.04 1rgrA4 GLU 139 HB2 0.01 0.11 0.12 -0.04 2.09 2.29 1rgrA4 GLU 139 HB3 0.02 0.06 0.12 -0.04 1.99 2.15 1rgrA4 GLU 139 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 1rgrA4 GLU 139 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1rgrA4 ALA 140 H 0.03 0.17 -0.61 -0.55 8.40 7.45 1rgrA4 ALA 140 HA 0.05 -0.02 0.51 -0.75 4.34 4.13 1rgrA4 ALA 140 HB3 0.06 0.05 0.04 -0.04 1.41 1.51 1rgrA4 GLY 141 H 0.02 0.25 -0.70 -0.55 8.43 7.46 1rgrA4 GLY 141 HA2 0.01 0.08 0.25 -0.51 4.01 3.84 1rgrA4 GLY 141 HA3 0.02 0.00 0.39 -0.51 4.01 3.91 1rgrA4 SER 142 H 0.01 0.14 0.19 -0.55 8.46 8.25 1rgrA4 SER 142 HA 0.01 0.22 0.65 -0.75 4.49 4.61 1rgrA4 SER 142 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1rgrA4 SER 142 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1rgrA4 ILE 143 H 0.02 0.27 -0.36 -0.55 8.25 7.63 1rgrA4 ILE 143 HA 0.03 0.14 0.77 -0.75 4.18 4.37 1rgrA4 ILE 143 HB 0.02 -0.02 -0.13 -0.04 1.89 1.73 1rgrA4 ILE 143 HG12 0.03 0.12 0.12 -0.04 1.49 1.71 1rgrA4 ILE 143 HG13 0.02 -0.01 -0.03 -0.04 1.21 1.15 1rgrA4 ILE 143 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 1rgrA4 ILE 143 HD13 0.02 -0.05 -0.08 -0.04 0.88 0.72 1rgrA4 VAL 144 H 0.05 0.71 0.24 -0.55 8.24 8.69 1rgrA4 VAL 144 HA 0.06 0.08 0.66 -0.75 4.13 4.18 1rgrA4 VAL 144 HB 0.13 -0.04 0.03 -0.04 2.12 2.20 1rgrA4 VAL 144 HG13 0.10 0.05 -0.06 -0.04 0.97 1.01 1rgrA4 VAL 144 HG23 0.21 0.01 0.04 -0.04 0.95 1.17 1rgrA4 ARG 145 H 0.06 0.20 0.16 -0.55 8.46 8.33 1rgrA4 ARG 145 HA -0.09 0.18 0.68 -0.75 4.34 4.36 1rgrA4 ARG 145 HB2 0.09 -0.11 0.28 -0.04 1.90 2.12 1rgrA4 ARG 145 HB3 -0.08 0.05 0.03 -0.04 1.80 1.75 1rgrA4 ARG 145 HG2 -0.01 -0.01 -0.14 -0.04 1.67 1.47 1rgrA4 ARG 145 HG3 0.03 0.11 -0.17 -0.04 1.67 1.60 1rgrA4 ARG 145 HD2 0.07 0.00 -0.01 -0.04 3.22 3.24 1rgrA4 ARG 145 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 1rgrA4 LEU 146 H -0.12 0.74 0.25 -0.55 8.37 8.70 1rgrA4 LEU 146 HA 0.03 0.06 0.56 -0.75 4.35 4.25 1rgrA4 LEU 146 HB2 -0.08 0.03 0.10 -0.04 1.64 1.65 1rgrA4 LEU 146 HB3 -0.03 0.00 0.01 -0.04 1.64 1.59 1rgrA4 LEU 146 HG -0.02 0.10 -0.05 -0.04 1.64 1.63 1rgrA4 LEU 146 HD13 -0.23 -0.00 -0.02 -0.04 0.93 0.63 1rgrA4 LEU 146 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.81 1rgrA4 TYR 147 H 0.19 0.51 0.39 -0.55 8.29 8.82 1rgrA4 TYR 147 HA 0.13 0.40 0.91 -0.75 4.56 5.25 1rgrA4 TYR 147 HB2 0.22 -0.14 0.18 -0.04 3.06 3.28 1rgrA4 TYR 147 HB3 0.21 -0.02 -0.07 -0.04 2.98 3.06 1rgrA4 TYR 147 HD2 0.23 -0.01 -0.35 -0.04 7.15 6.98 1rgrA4 TYR 147 HE2 0.10 -0.01 -0.16 -0.04 6.85 6.74 1rgrA4 VAL 148 H 0.18 0.63 0.21 -0.55 8.24 8.70 1rgrA4 VAL 148 HA 0.14 0.12 0.76 -0.75 4.13 4.40 1rgrA4 VAL 148 HB 0.07 0.01 -0.35 -0.04 2.12 1.81 1rgrA4 VAL 148 HG13 0.04 0.02 -0.01 -0.04 0.97 0.97 1rgrA4 VAL 148 HG23 0.06 0.03 -0.23 -0.04 0.95 0.77 1rgrA4 MET 149 H 0.15 0.21 0.12 -0.55 8.47 8.40 1rgrA4 MET 149 HA 0.15 0.42 0.97 -0.75 4.52 5.32 1rgrA4 MET 149 HB2 0.17 -0.09 -0.03 -0.04 2.15 2.17 1rgrA4 MET 149 HB3 0.10 -0.05 0.05 -0.04 2.03 2.09 1rgrA4 MET 149 HG2 0.08 0.00 -0.34 -0.04 2.63 2.33 1rgrA4 MET 149 HG3 0.14 0.24 -0.21 -0.04 2.56 2.68 1rgrA4 MET 149 HE3 0.06 0.03 -0.08 -0.04 2.10 2.06 1rgrA4 ARG 150 H 0.07 0.52 0.21 -0.55 8.46 8.70 1rgrA4 ARG 150 HA 0.03 0.03 0.59 -0.75 4.34 4.23 1rgrA4 ARG 150 HB2 0.03 0.06 0.14 -0.04 1.90 2.08 1rgrA4 ARG 150 HB3 0.02 -0.03 -0.08 -0.04 1.80 1.67 1rgrA4 ARG 150 HG2 0.03 -0.01 -0.15 -0.04 1.67 1.50 1rgrA4 ARG 150 HG3 0.04 0.06 -0.08 -0.04 1.67 1.65 1rgrA4 ARG 150 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 1rgrA4 ARG 150 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1rgrA4 ARG 151 H 0.02 0.13 0.16 -0.55 8.46 8.22 1rgrA4 ARG 151 HA 0.02 0.18 0.72 -0.75 4.34 4.50 1rgrA4 ARG 151 HB2 0.00 -0.00 0.04 -0.04 1.90 1.90 1rgrA4 ARG 151 HB3 0.01 0.01 0.02 -0.04 1.80 1.79 1rgrA4 ARG 151 HG2 0.02 0.03 -0.07 -0.04 1.67 1.61 1rgrA4 ARG 151 HG3 0.03 0.02 -0.21 -0.04 1.67 1.47 1rgrA4 ARG 151 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.13 1rgrA4 ARG 151 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1rgrA4 LYS 152 H -0.00 0.00 -0.06 -0.55 8.42 7.80 1rgrA4 LYS 152 HA -0.01 0.19 0.68 -0.75 4.32 4.43 1rgrA4 LYS 152 HB2 -0.02 0.02 -0.17 -0.04 1.87 1.66 1rgrA4 LYS 152 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.80 1rgrA4 LYS 152 HG2 -0.02 -0.07 -0.13 -0.04 1.46 1.20 1rgrA4 LYS 152 HG3 -0.02 0.06 0.01 -0.04 1.46 1.47 1rgrA4 LYS 152 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.58 1rgrA4 LYS 152 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 1rgrA4 LYS 152 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 1rgrA4 LYS 152 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.86 1rgrA4 PRO 153 HA -0.01 0.06 0.51 -0.51 4.44 4.49 1rgrA4 PRO 153 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 1rgrA4 PRO 153 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 1rgrA4 PRO 153 HG2 0.00 0.04 0.00 -0.04 2.03 2.03 1rgrA4 PRO 153 HG3 0.00 0.04 -0.03 -0.04 2.03 2.00 1rgrA4 PRO 153 HD2 -0.00 0.13 0.05 -0.04 3.68 3.81 1rgrA4 PRO 153 HD3 0.00 0.12 -0.37 -0.04 3.65 3.37 1rgrA4 PRO 154 HA -0.01 0.10 0.19 -0.51 4.44 4.20 1rgrA4 PRO 154 HB2 -0.01 0.02 0.03 -0.04 2.28 2.27 1rgrA4 PRO 154 HB3 -0.01 0.02 0.02 -0.04 2.02 2.00 1rgrA4 PRO 154 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 1rgrA4 PRO 154 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 1rgrA4 PRO 154 HD2 -0.01 0.06 -0.05 -0.04 3.68 3.63 1rgrA4 PRO 154 HD3 -0.01 0.10 0.05 -0.04 3.65 3.75