============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 3 0.840 10.921 30.553 14.163 -99.200 -91.000 TRP 21 1.040 -3.628 16.304 22.740 -99.200 -91.000 TRP6 21 1.020 -3.286 14.641 21.092 -99.200 -91.000 PHE 40 1.000 -2.350 2.680 6.391 -99.200 -91.000 TYR 49 0.840 4.761 7.176 0.895 -99.200 -91.000 PHE 50 1.000 2.462 4.201 6.770 -99.200 -91.000 HIS 68 0.900 3.042 4.689 12.289 -99.200 -91.000 TYR 74 0.840 2.532 8.738 23.824 -99.200 -91.000 PHE 79 1.000 4.274 17.955 16.038 -99.200 -91.000 PHE 96 1.000 6.404 14.674 12.506 -99.200 -91.000 HIS 100 0.900 7.270 11.748 9.233 -99.200 -91.000 PHE 110 1.000 2.605 15.246 7.772 -99.200 -91.000 PHE 126 1.000 -13.877 17.844 20.132 -99.200 -91.000 TYR 130 0.840 -13.442 22.405 18.448 -99.200 -91.000 TRP 134 1.040 -6.852 19.295 15.696 -99.200 -91.000 TRP6 134 1.020 -4.993 18.115 16.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2grfB1 SER 2 HA 0.01 -0.01 0.23 -0.75 4.49 3.97 2grfB1 SER 2 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 2grfB1 SER 2 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 2grfB1 VAL 3 H -0.01 0.22 0.11 -0.55 8.24 8.01 2grfB1 VAL 3 HA -0.09 0.15 0.45 -0.75 4.13 3.88 2grfB1 VAL 3 HB -0.18 -0.05 0.08 -0.04 2.12 1.93 2grfB1 VAL 3 HG13 -0.21 0.04 -0.03 -0.04 0.97 0.72 2grfB1 VAL 3 HG23 -0.08 0.03 -0.05 -0.04 0.95 0.80 2grfB1 TYR 4 H 0.09 0.19 -0.11 -0.55 8.29 7.91 2grfB1 TYR 4 HA -0.05 0.08 0.39 -0.75 4.56 4.23 2grfB1 TYR 4 HB2 -0.03 0.05 0.06 -0.04 3.06 3.10 2grfB1 TYR 4 HB3 -0.03 0.03 -0.09 -0.04 2.98 2.85 2grfB1 TYR 4 HD2 -0.03 0.02 0.00 -0.04 7.15 7.10 2grfB1 TYR 4 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.66 2grfB1 ASP 5 H 0.07 0.19 -0.37 -0.55 8.40 7.75 2grfB1 ASP 5 HA 0.03 0.05 0.39 -0.75 4.63 4.35 2grfB1 ASP 5 HB2 0.01 0.19 0.07 -0.04 2.71 2.93 2grfB1 ASP 5 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 2grfB1 ALA 6 H -0.02 0.39 -0.27 -0.55 8.40 7.95 2grfB1 ALA 6 HA -0.04 0.03 0.44 -0.75 4.34 4.02 2grfB1 ALA 6 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 2grfB1 ALA 7 H -0.06 0.45 -0.22 -0.55 8.40 8.03 2grfB1 ALA 7 HA -0.11 0.02 0.40 -0.75 4.34 3.90 2grfB1 ALA 7 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 2grfB1 ALA 8 H -0.01 0.28 -0.65 -0.55 8.40 7.47 2grfB1 ALA 8 HA -0.01 0.05 0.40 -0.75 4.34 4.02 2grfB1 ALA 8 HB3 -0.00 0.05 0.08 -0.04 1.41 1.50 2grfB1 GLN 9 H -0.04 0.45 -0.39 -0.55 8.47 7.94 2grfB1 GLN 9 HA -0.03 0.02 0.45 -0.75 4.36 4.04 2grfB1 GLN 9 HB2 -0.05 0.25 0.09 -0.04 2.15 2.39 2grfB1 GLN 9 HB3 -0.04 -0.11 0.10 -0.04 2.02 1.93 2grfB1 GLN 9 HG2 -0.03 0.11 0.07 -0.04 2.40 2.52 2grfB1 GLN 9 HG3 -0.03 -0.03 0.05 -0.04 2.39 2.33 2grfB1 GLN 9 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.82 2grfB1 GLN 9 HE22 -0.02 0.07 -0.09 -0.04 7.69 7.62 2grfB1 LEU 10 H -0.06 0.40 -0.63 -0.55 8.37 7.53 2grfB1 LEU 10 HA -0.09 -0.03 0.55 -0.75 4.35 4.03 2grfB1 LEU 10 HB2 -0.08 0.24 0.23 -0.04 1.64 1.99 2grfB1 LEU 10 HB3 -0.11 -0.07 0.08 -0.04 1.64 1.50 2grfB1 LEU 10 HG -0.11 0.06 -0.01 -0.04 1.64 1.54 2grfB1 LEU 10 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 2grfB1 LEU 10 HD23 -0.15 -0.02 -0.21 -0.04 0.89 0.47 2grfB1 THR 11 H -0.05 0.31 0.10 -0.55 8.28 8.09 2grfB1 THR 11 HA -0.04 0.22 0.44 -0.75 4.39 4.26 2grfB1 THR 11 HB -0.03 -0.13 0.19 -0.04 4.32 4.32 2grfB1 THR 11 HG23 -0.03 0.09 0.03 -0.04 1.22 1.28 2grfB1 ALA 12 H -0.03 0.19 0.17 -0.55 8.40 8.19 2grfB1 ALA 12 HA -0.03 0.16 0.40 -0.75 4.34 4.12 2grfB1 ALA 12 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 2grfB1 ASP 13 H -0.03 0.09 -0.12 -0.55 8.40 7.79 2grfB1 ASP 13 HA -0.03 0.13 0.49 -0.75 4.63 4.47 2grfB1 ASP 13 HB2 -0.04 -0.00 0.06 -0.04 2.71 2.68 2grfB1 ASP 13 HB3 -0.04 0.04 0.00 -0.04 2.70 2.65 2grfB1 VAL 14 H -0.06 0.08 -0.27 -0.55 8.24 7.45 2grfB1 VAL 14 HA -0.08 0.04 0.44 -0.75 4.13 3.77 2grfB1 VAL 14 HB -0.08 0.11 0.13 -0.04 2.12 2.24 2grfB1 VAL 14 HG13 -0.13 0.00 -0.07 -0.04 0.97 0.73 2grfB1 VAL 14 HG23 -0.06 0.03 0.10 -0.04 0.95 0.97 2grfB1 LYS 15 H -0.08 0.62 -0.19 -0.55 8.42 8.22 2grfB1 LYS 15 HA -0.14 0.03 0.37 -0.75 4.32 3.83 2grfB1 LYS 15 HB2 -0.06 0.07 0.03 -0.04 1.87 1.87 2grfB1 LYS 15 HB3 -0.07 -0.03 -0.01 -0.04 1.79 1.63 2grfB1 LYS 15 HG2 -0.12 -0.08 -0.04 -0.04 1.46 1.18 2grfB1 LYS 15 HG3 -0.08 0.24 -0.15 -0.04 1.46 1.43 2grfB1 LYS 15 HD2 -0.07 -0.10 -0.12 -0.04 1.69 1.35 2grfB1 LYS 15 HD3 -0.08 0.12 0.01 -0.04 1.68 1.70 2grfB1 LYS 15 HE2 -0.05 0.03 -0.19 -0.04 2.99 2.73 2grfB1 LYS 15 HE3 -0.04 -0.10 -0.08 -0.04 2.99 2.73 2grfB1 LYS 16 H -0.04 0.29 -0.46 -0.55 8.42 7.66 2grfB1 LYS 16 HA 0.01 0.06 0.47 -0.75 4.32 4.10 2grfB1 LYS 16 HB2 -0.00 0.07 0.13 -0.04 1.87 2.02 2grfB1 LYS 16 HB3 -0.01 0.10 0.20 -0.04 1.79 2.04 2grfB1 LYS 16 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 2grfB1 LYS 16 HG3 0.05 -0.03 -0.24 -0.04 1.46 1.21 2grfB1 LYS 16 HD2 0.04 -0.04 0.11 -0.04 1.69 1.76 2grfB1 LYS 16 HD3 0.02 0.02 0.02 -0.04 1.68 1.71 2grfB1 LYS 16 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 2grfB1 LYS 16 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.97 2grfB1 ASP 17 H -0.03 0.50 -0.10 -0.55 8.40 8.23 2grfB1 ASP 17 HA 0.23 0.03 0.49 -0.75 4.63 4.62 2grfB1 ASP 17 HB2 -0.07 0.12 0.15 -0.04 2.71 2.86 2grfB1 ASP 17 HB3 -0.09 -0.09 0.01 -0.04 2.70 2.49 2grfB1 LEU 18 H -0.09 0.50 -0.20 -0.55 8.37 8.03 2grfB1 LEU 18 HA -0.26 0.01 0.40 -0.75 4.35 3.75 2grfB1 LEU 18 HB2 -0.26 0.12 0.12 -0.04 1.64 1.58 2grfB1 LEU 18 HB3 -0.56 -0.02 -0.04 -0.04 1.64 0.97 2grfB1 LEU 18 HG -0.35 0.17 -0.05 -0.04 1.64 1.36 2grfB1 LEU 18 HD13 -0.39 -0.00 -0.10 -0.04 0.93 0.39 2grfB1 LEU 18 HD23 -1.38 0.00 -0.22 -0.04 0.89 -0.74 2grfB1 ARG 19 H -0.01 0.50 -0.22 -0.55 8.46 8.17 2grfB1 ARG 19 HA 0.12 0.03 0.42 -0.75 4.34 4.17 2grfB1 ARG 19 HB2 0.04 0.11 0.18 -0.04 1.90 2.18 2grfB1 ARG 19 HB3 0.07 -0.04 -0.00 -0.04 1.80 1.78 2grfB1 ARG 19 HG2 0.01 -0.02 0.03 -0.04 1.67 1.64 2grfB1 ARG 19 HG3 -0.04 0.13 0.10 -0.04 1.67 1.82 2grfB1 ARG 19 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 2grfB1 ARG 19 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.15 2grfB1 ASP 20 H 0.12 0.47 -0.16 -0.55 8.40 8.28 2grfB1 ASP 20 HA 0.11 0.07 0.47 -0.75 4.63 4.52 2grfB1 ASP 20 HB2 0.27 0.02 0.15 -0.04 2.71 3.12 2grfB1 ASP 20 HB3 0.20 -0.03 0.01 -0.04 2.70 2.83 2grfB1 SER 21 H 0.10 0.56 -0.13 -0.55 8.46 8.45 2grfB1 SER 21 HA -1.03 0.08 0.52 -0.75 4.49 3.31 2grfB1 SER 21 HB2 -0.58 -0.06 0.04 -0.04 3.95 3.31 2grfB1 SER 21 HB3 -0.63 -0.04 0.11 -0.04 3.93 3.32 2grfB1 TRP 22 H 0.35 0.53 -0.22 -0.55 7.97 8.09 2grfB1 TRP 22 HA 0.10 -0.05 0.45 -0.75 4.62 4.36 2grfB1 TRP 22 HB2 0.31 0.06 0.10 -0.04 3.23 3.66 2grfB1 TRP 22 HB3 0.07 0.12 0.09 -0.04 3.23 3.47 2grfB1 TRP 22 HD1 0.02 0.06 -0.16 -0.04 7.22 7.10 2grfB1 TRP 22 HE1 -0.01 0.03 -0.04 -0.04 10.20 10.12 2grfB1 TRP 22 HE3 0.29 0.01 -0.05 -0.04 7.59 7.80 2grfB1 TRP 22 HZ2 -0.12 0.03 0.01 -0.04 7.44 7.32 2grfB1 TRP 22 HZ3 -0.06 0.01 -0.09 -0.04 7.13 6.94 2grfB1 TRP 22 HH2 -0.10 0.03 0.05 -0.04 7.19 7.14 2grfB1 LYS 23 H 0.10 0.39 -0.40 -0.55 8.42 7.95 2grfB1 LYS 23 HA -0.07 0.02 0.32 -0.75 4.32 3.83 2grfB1 LYS 23 HB2 0.07 0.09 0.13 -0.04 1.87 2.13 2grfB1 LYS 23 HB3 0.04 0.18 0.08 -0.04 1.79 2.05 2grfB1 LYS 23 HG2 -0.00 -0.01 -0.10 -0.04 1.46 1.30 2grfB1 LYS 23 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 2grfB1 LYS 23 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 2grfB1 LYS 23 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.62 2grfB1 LYS 23 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 2grfB1 LYS 23 HE3 0.07 0.08 -0.01 -0.04 2.99 3.09 2grfB1 VAL 24 H -0.09 0.23 -0.59 -0.55 8.24 7.24 2grfB1 VAL 24 HA -0.08 0.15 0.77 -0.75 4.13 4.22 2grfB1 VAL 24 HB 0.11 0.08 0.15 -0.04 2.12 2.43 2grfB1 VAL 24 HG13 0.06 -0.00 -0.09 -0.04 0.97 0.89 2grfB1 VAL 24 HG23 0.15 0.02 -0.03 -0.04 0.95 1.04 2grfB1 ILE 25 H -0.22 0.59 0.17 -0.55 8.25 8.23 2grfB1 ILE 25 HA -0.22 0.05 0.39 -0.75 4.18 3.64 2grfB1 ILE 25 HB -0.24 -0.02 0.08 -0.04 1.89 1.67 2grfB1 ILE 25 HG12 -0.26 0.25 0.12 -0.04 1.49 1.57 2grfB1 ILE 25 HG13 -0.30 -0.06 -0.06 -0.04 1.21 0.76 2grfB1 ILE 25 HG23 -0.26 -0.02 -0.14 -0.04 0.93 0.47 2grfB1 ILE 25 HD13 -0.10 -0.01 -0.06 -0.04 0.88 0.67 2grfB1 GLY 26 H -1.06 0.69 -0.09 -0.55 8.43 7.43 2grfB1 GLY 26 HA2 -1.18 -0.00 0.36 -0.51 4.01 2.68 2grfB1 GLY 26 HA3 -2.01 0.07 0.25 -0.51 4.01 1.81 2grfB1 SER 27 H -0.38 0.40 -0.77 -0.55 8.46 7.16 2grfB1 SER 27 HA -0.19 0.07 0.50 -0.75 4.49 4.11 2grfB1 SER 27 HB2 -0.11 -0.10 0.12 -0.04 3.95 3.82 2grfB1 SER 27 HB3 -0.16 0.21 0.11 -0.04 3.93 4.06 2grfB1 ASP 28 H -0.25 0.38 -0.42 -0.55 8.40 7.57 2grfB1 ASP 28 HA -0.10 0.12 0.75 -0.75 4.63 4.65 2grfB1 ASP 28 HB2 -0.09 0.12 -0.06 -0.04 2.71 2.64 2grfB1 ASP 28 HB3 -0.12 0.08 0.17 -0.04 2.70 2.79 2grfB1 LYS 29 H -0.13 0.28 -0.08 -0.55 8.42 7.93 2grfB1 LYS 29 HA -0.16 0.14 0.44 -0.75 4.32 3.98 2grfB1 LYS 29 HB2 -0.09 -0.03 0.09 -0.04 1.87 1.80 2grfB1 LYS 29 HB3 -0.14 0.05 0.06 -0.04 1.79 1.72 2grfB1 LYS 29 HG2 -0.27 -0.01 0.02 -0.04 1.46 1.16 2grfB1 LYS 29 HG3 -0.24 0.17 -0.00 -0.04 1.46 1.35 2grfB1 LYS 29 HD2 -0.42 -0.02 -0.01 -0.04 1.69 1.20 2grfB1 LYS 29 HD3 -0.93 -0.03 -0.08 -0.04 1.68 0.60 2grfB1 LYS 29 HE2 -0.51 -0.04 -0.04 -0.04 2.99 2.35 2grfB1 LYS 29 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.86 2grfB1 LYS 30 H -0.04 0.12 -0.08 -0.55 8.42 7.86 2grfB1 LYS 30 HA -0.01 0.12 0.45 -0.75 4.32 4.13 2grfB1 LYS 30 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 2grfB1 LYS 30 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.79 2grfB1 LYS 30 HG2 -0.01 0.00 -0.23 -0.04 1.46 1.18 2grfB1 LYS 30 HG3 0.00 0.01 0.02 -0.04 1.46 1.46 2grfB1 LYS 30 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 2grfB1 LYS 30 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2grfB1 LYS 30 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2grfB1 LYS 30 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 2grfB1 GLY 31 H -0.05 0.08 -0.16 -0.55 8.43 7.75 2grfB1 GLY 31 HA2 -0.04 0.06 0.39 -0.51 4.01 3.91 2grfB1 GLY 31 HA3 -0.05 0.09 0.28 -0.51 4.01 3.82 2grfB1 ASN 32 H -0.09 0.61 -0.03 -0.55 8.53 8.47 2grfB1 ASN 32 HA -0.09 0.06 0.55 -0.75 4.76 4.52 2grfB1 ASN 32 HB2 -0.15 0.18 0.12 -0.04 2.88 2.98 2grfB1 ASN 32 HB3 -0.14 -0.07 0.04 -0.04 2.79 2.58 2grfB1 ASN 32 HD21 -0.14 -0.05 0.08 -0.04 7.03 6.88 2grfB1 ASN 32 HD22 -0.21 0.46 0.20 -0.04 7.74 8.15 2grfB1 GLY 33 H -0.07 0.38 -0.34 -0.55 8.43 7.85 2grfB1 GLY 33 HA2 -0.06 0.01 0.45 -0.51 4.01 3.90 2grfB1 GLY 33 HA3 -0.05 0.24 0.28 -0.51 4.01 3.96 2grfB1 VAL 34 H -0.05 0.56 -0.15 -0.55 8.24 8.05 2grfB1 VAL 34 HA -0.04 0.01 0.41 -0.75 4.13 3.75 2grfB1 VAL 34 HB -0.03 0.14 0.12 -0.04 2.12 2.31 2grfB1 VAL 34 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.76 2grfB1 VAL 34 HG23 -0.01 0.04 0.06 -0.04 0.95 1.00 2grfB1 ALA 35 H -0.06 0.38 -0.32 -0.55 8.40 7.85 2grfB1 ALA 35 HA -0.06 -0.01 0.37 -0.75 4.34 3.89 2grfB1 ALA 35 HB3 -0.07 0.05 0.11 -0.04 1.41 1.46 2grfB1 LEU 36 H -0.09 0.50 -0.31 -0.55 8.37 7.92 2grfB1 LEU 36 HA -0.11 0.02 0.39 -0.75 4.35 3.89 2grfB1 LEU 36 HB2 -0.10 0.20 0.23 -0.04 1.64 1.94 2grfB1 LEU 36 HB3 -0.11 -0.05 -0.05 -0.04 1.64 1.39 2grfB1 LEU 36 HG -0.12 0.08 0.01 -0.04 1.64 1.57 2grfB1 LEU 36 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 2grfB1 LEU 36 HD23 -0.14 -0.01 -0.15 -0.04 0.89 0.54 2grfB1 VAL 37 H -0.15 0.53 -0.00 -0.55 8.24 8.07 2grfB1 VAL 37 HA -0.41 0.03 0.40 -0.75 4.13 3.40 2grfB1 VAL 37 HB -0.17 0.04 0.14 -0.04 2.12 2.08 2grfB1 VAL 37 HG13 -0.61 -0.01 -0.11 -0.04 0.97 0.19 2grfB1 VAL 37 HG23 -0.09 0.05 0.05 -0.04 0.95 0.92 2grfB1 THR 38 H -0.15 0.70 -0.06 -0.55 8.28 8.22 2grfB1 THR 38 HA -0.05 0.01 0.41 -0.75 4.39 4.01 2grfB1 THR 38 HB 0.01 -0.04 0.02 -0.04 4.32 4.27 2grfB1 THR 38 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 2grfB1 THR 39 H -0.12 0.49 -0.34 -0.55 8.28 7.76 2grfB1 THR 39 HA -0.03 0.01 0.45 -0.75 4.39 4.05 2grfB1 THR 39 HB -0.09 0.15 0.19 -0.04 4.32 4.53 2grfB1 THR 39 HG23 -0.04 -0.03 -0.04 -0.04 1.22 1.06 2grfB1 LEU 40 H -0.21 0.47 -0.21 -0.55 8.37 7.86 2grfB1 LEU 40 HA -0.06 0.01 0.43 -0.75 4.35 3.98 2grfB1 LEU 40 HB2 -0.19 0.03 0.12 -0.04 1.64 1.56 2grfB1 LEU 40 HB3 -0.48 0.19 0.19 -0.04 1.64 1.51 2grfB1 LEU 40 HG 0.02 -0.01 -0.27 -0.04 1.64 1.34 2grfB1 LEU 40 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 2grfB1 LEU 40 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 2grfB1 PHE 41 H -0.29 0.48 -0.15 -0.55 8.34 7.83 2grfB1 PHE 41 HA 0.02 0.07 0.24 -0.75 4.62 4.19 2grfB1 PHE 41 HB2 -0.03 0.11 0.05 -0.04 3.15 3.24 2grfB1 PHE 41 HB3 -0.01 -0.07 -0.03 -0.04 3.06 2.91 2grfB1 PHE 41 HD2 -0.03 -0.01 -0.13 -0.04 7.28 7.07 2grfB1 PHE 41 HE2 -0.23 -0.00 -0.12 -0.04 7.38 6.98 2grfB1 PHE 41 HZ -1.35 -0.02 -0.05 -0.04 7.32 5.86 2grfB1 ALA 42 H 0.07 0.40 -0.37 -0.55 8.40 7.96 2grfB1 ALA 42 HA 0.07 0.01 0.43 -0.75 4.34 4.09 2grfB1 ALA 42 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2grfB1 ASP 43 H 0.03 0.61 -0.07 -0.55 8.40 8.42 2grfB1 ASP 43 HA 0.03 0.07 0.62 -0.75 4.63 4.59 2grfB1 ASP 43 HB2 0.01 0.08 0.11 -0.04 2.71 2.87 2grfB1 ASP 43 HB3 0.02 -0.08 0.05 -0.04 2.70 2.66 2grfB1 ASN 44 H 0.08 0.67 -0.19 -0.55 8.53 8.54 2grfB1 ASN 44 HA 0.07 0.12 0.89 -0.75 4.76 5.09 2grfB1 ASN 44 HB2 0.10 0.13 0.20 -0.04 2.88 3.27 2grfB1 ASN 44 HB3 0.10 -0.15 0.14 -0.04 2.79 2.84 2grfB1 ASN 44 HD21 0.04 -0.01 0.01 -0.04 7.03 7.03 2grfB1 ASN 44 HD22 0.06 -0.07 0.05 -0.04 7.74 7.74 2grfB1 GLN 45 H 0.07 0.24 -0.11 -0.55 8.47 8.12 2grfB1 GLN 45 HA 0.10 0.25 0.44 -0.75 4.36 4.39 2grfB1 GLN 45 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 2grfB1 GLN 45 HB3 0.04 0.14 0.12 -0.04 2.02 2.28 2grfB1 GLN 45 HG2 0.04 0.06 0.06 -0.04 2.40 2.52 2grfB1 GLN 45 HG3 0.04 -0.09 -0.02 -0.04 2.39 2.27 2grfB1 GLN 45 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 2grfB1 GLN 45 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 2grfB1 GLU 46 H 0.07 0.10 -0.33 -0.55 8.60 7.89 2grfB1 GLU 46 HA 0.03 0.07 0.40 -0.75 4.29 4.04 2grfB1 GLU 46 HB2 0.04 0.02 0.08 -0.04 2.09 2.18 2grfB1 GLU 46 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 2grfB1 GLU 46 HG2 0.13 0.07 -0.21 -0.04 2.34 2.29 2grfB1 GLU 46 HG3 0.08 0.01 -0.05 -0.04 2.34 2.35 2grfB1 THR 47 H 0.19 0.57 -0.27 -0.55 8.28 8.22 2grfB1 THR 47 HA 0.41 0.06 0.40 -0.75 4.39 4.51 2grfB1 THR 47 HB 0.47 -0.05 0.05 -0.04 4.32 4.75 2grfB1 THR 47 HG23 0.20 -0.01 0.02 -0.04 1.22 1.39 2grfB1 ILE 48 H 0.12 0.51 -0.43 -0.55 8.25 7.90 2grfB1 ILE 48 HA -0.08 0.03 0.39 -0.75 4.18 3.76 2grfB1 ILE 48 HB -0.07 0.13 0.08 -0.04 1.89 1.98 2grfB1 ILE 48 HG12 -0.87 -0.08 0.02 -0.04 1.49 0.52 2grfB1 ILE 48 HG13 -0.02 0.11 0.13 -0.04 1.21 1.39 2grfB1 ILE 48 HG23 -0.24 -0.03 -0.04 -0.04 0.93 0.57 2grfB1 ILE 48 HD13 -0.11 -0.01 0.03 -0.04 0.88 0.75 2grfB1 GLY 49 H -0.00 0.43 -0.33 -0.55 8.43 7.99 2grfB1 GLY 49 HA2 -0.09 0.01 0.34 -0.51 4.01 3.77 2grfB1 GLY 49 HA3 -0.18 0.08 0.29 -0.51 4.01 3.70 2grfB1 TYR 50 H 0.11 0.39 -0.52 -0.55 8.29 7.72 2grfB1 TYR 50 HA -0.16 0.14 0.65 -0.75 4.56 4.43 2grfB1 TYR 50 HB2 -0.40 0.15 0.06 -0.04 3.06 2.83 2grfB1 TYR 50 HB3 -0.51 -0.03 0.09 -0.04 2.98 2.49 2grfB1 TYR 50 HD2 -0.02 0.07 0.07 -0.04 7.15 7.24 2grfB1 TYR 50 HE2 0.02 0.07 -0.03 -0.04 6.85 6.87 2grfB1 PHE 51 H 0.15 0.52 -0.26 -0.55 8.34 8.20 2grfB1 PHE 51 HA 0.00 0.19 0.97 -0.75 4.62 5.03 2grfB1 PHE 51 HB2 -0.13 0.08 0.13 -0.04 3.15 3.20 2grfB1 PHE 51 HB3 -0.01 -0.12 0.17 -0.04 3.06 3.06 2grfB1 PHE 51 HD2 0.04 0.03 -0.01 -0.04 7.28 7.30 2grfB1 PHE 51 HE2 0.00 0.02 -0.06 -0.04 7.38 7.29 2grfB1 PHE 51 HZ 0.13 -0.00 -0.06 -0.04 7.32 7.34 2grfB1 LYS 52 H -0.01 0.30 -0.26 -0.55 8.42 7.89 2grfB1 LYS 52 HA -0.01 0.09 0.38 -0.75 4.32 4.03 2grfB1 LYS 52 HB2 -0.03 0.10 0.09 -0.04 1.87 1.99 2grfB1 LYS 52 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 2grfB1 LYS 52 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.29 2grfB1 LYS 52 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 2grfB1 LYS 52 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.60 2grfB1 LYS 52 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 2grfB1 LYS 52 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 2grfB1 LYS 52 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2grfB1 ARG 53 H 0.02 0.12 -0.34 -0.55 8.46 7.71 2grfB1 ARG 53 HA 0.01 0.09 0.38 -0.75 4.34 4.06 2grfB1 ARG 53 HB2 0.00 0.02 0.05 -0.04 1.90 1.94 2grfB1 ARG 53 HB3 0.03 0.01 -0.03 -0.04 1.80 1.78 2grfB1 ARG 53 HG2 0.03 -0.02 -0.08 -0.04 1.67 1.55 2grfB1 ARG 53 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 2grfB1 ARG 53 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2grfB1 ARG 53 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 2grfB1 LEU 54 H 0.08 0.35 -0.32 -0.55 8.37 7.93 2grfB1 LEU 54 HA 0.05 0.01 0.35 -0.75 4.35 4.01 2grfB1 LEU 54 HB2 0.06 0.20 -0.02 -0.04 1.64 1.84 2grfB1 LEU 54 HB3 0.06 -0.15 -0.05 -0.04 1.64 1.46 2grfB1 LEU 54 HG 0.21 0.01 0.00 -0.04 1.64 1.82 2grfB1 LEU 54 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 2grfB1 LEU 54 HD23 0.08 -0.01 -0.23 -0.04 0.89 0.69 2grfB1 GLY 55 H 0.01 0.36 -0.51 -0.55 8.43 7.75 2grfB1 GLY 55 HA2 -0.00 0.09 0.27 -0.51 4.01 3.86 2grfB1 GLY 55 HA3 0.01 0.01 0.49 -0.51 4.01 4.01 2grfB1 ASP 56 H -0.00 0.15 0.14 -0.55 8.40 8.14 2grfB1 ASP 56 HA -0.02 0.10 0.52 -0.75 4.63 4.47 2grfB1 ASP 56 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 2grfB1 ASP 56 HB3 -0.00 0.00 0.25 -0.04 2.70 2.91 2grfB1 VAL 57 H -0.06 0.41 0.23 -0.55 8.24 8.27 2grfB1 VAL 57 HA 0.02 0.07 0.33 -0.75 4.13 3.80 2grfB1 VAL 57 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 2grfB1 VAL 57 HG13 -0.19 0.07 -0.04 -0.04 0.97 0.78 2grfB1 VAL 57 HG23 -0.25 0.02 -0.05 -0.04 0.95 0.63 2grfB1 SER 58 H -0.01 0.06 -0.44 -0.55 8.46 7.52 2grfB1 SER 58 HA 0.02 0.13 0.41 -0.75 4.49 4.30 2grfB1 SER 58 HB2 0.00 0.05 0.06 -0.04 3.95 4.02 2grfB1 SER 58 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92 2grfB1 GLN 59 H 0.01 0.35 -0.36 -0.55 8.47 7.93 2grfB1 GLN 59 HA 0.01 0.09 0.42 -0.75 4.36 4.13 2grfB1 GLN 59 HB2 0.02 0.16 0.05 -0.04 2.15 2.33 2grfB1 GLN 59 HB3 0.01 -0.10 -0.11 -0.04 2.02 1.78 2grfB1 GLN 59 HG2 0.01 0.01 -0.01 -0.04 2.40 2.36 2grfB1 GLN 59 HG3 0.01 -0.05 0.01 -0.04 2.39 2.31 2grfB1 GLN 59 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 2grfB1 GLN 59 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 2grfB1 GLY 60 H 0.04 0.32 -0.43 -0.55 8.43 7.81 2grfB1 GLY 60 HA2 0.05 0.11 0.26 -0.51 4.01 3.91 2grfB1 GLY 60 HA3 0.02 0.03 0.33 -0.51 4.01 3.89 2grfB1 MET 61 H 0.01 0.17 0.17 -0.55 8.47 8.27 2grfB1 MET 61 HA 0.01 0.04 0.34 -0.75 4.52 4.15 2grfB1 MET 61 HB2 -0.00 0.01 0.12 -0.04 2.15 2.24 2grfB1 MET 61 HB3 0.00 0.01 0.11 -0.04 2.03 2.12 2grfB1 MET 61 HG2 -0.00 0.01 -0.05 -0.04 2.63 2.55 2grfB1 MET 61 HG3 0.00 0.02 -0.24 -0.04 2.56 2.31 2grfB1 MET 61 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.97 2grfB1 ALA 62 H 0.01 0.29 -0.21 -0.55 8.40 7.95 2grfB1 ALA 62 HA 0.01 0.04 0.32 -0.75 4.34 3.96 2grfB1 ALA 62 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2grfB1 ASN 63 H 0.02 0.49 -0.71 -0.55 8.53 7.79 2grfB1 ASN 63 HA 0.02 0.04 0.58 -0.75 4.76 4.65 2grfB1 ASN 63 HB2 0.02 -0.01 -0.01 -0.04 2.88 2.85 2grfB1 ASN 63 HB3 0.04 0.16 0.11 -0.04 2.79 3.06 2grfB1 ASN 63 HD21 0.02 0.58 -0.06 -0.04 7.03 7.54 2grfB1 ASN 63 HD22 0.02 0.22 -0.29 -0.04 7.74 7.65 2grfB1 ASP 64 H 0.02 0.23 0.21 -0.55 8.40 8.32 2grfB1 ASP 64 HA 0.03 0.12 0.34 -0.75 4.63 4.36 2grfB1 ASP 64 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 2grfB1 ASP 64 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 2grfB1 LYS 65 H 0.04 0.14 -0.12 -0.55 8.42 7.93 2grfB1 LYS 65 HA 0.06 0.09 0.45 -0.75 4.32 4.17 2grfB1 LYS 65 HB2 0.05 0.11 0.11 -0.04 1.87 2.10 2grfB1 LYS 65 HB3 0.06 0.01 -0.03 -0.04 1.79 1.80 2grfB1 LYS 65 HG2 0.04 -0.00 0.01 -0.04 1.46 1.46 2grfB1 LYS 65 HG3 0.03 -0.07 0.04 -0.04 1.46 1.42 2grfB1 LYS 65 HD2 0.03 0.07 -0.02 -0.04 1.69 1.73 2grfB1 LYS 65 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 2grfB1 LYS 65 HE2 0.02 -0.06 0.00 -0.04 2.99 2.91 2grfB1 LYS 65 HE3 0.02 0.09 0.02 -0.04 2.99 3.07 2grfB1 LEU 66 H 0.06 0.14 -0.24 -0.55 8.37 7.78 2grfB1 LEU 66 HA 0.12 0.04 0.42 -0.75 4.35 4.19 2grfB1 LEU 66 HB2 0.07 -0.01 0.04 -0.04 1.64 1.70 2grfB1 LEU 66 HB3 0.06 0.25 0.05 -0.04 1.64 1.96 2grfB1 LEU 66 HG 0.13 -0.04 0.02 -0.04 1.64 1.71 2grfB1 LEU 66 HD13 0.15 -0.01 0.03 -0.04 0.93 1.06 2grfB1 LEU 66 HD23 0.05 -0.00 -0.25 -0.04 0.89 0.64 2grfB1 ARG 67 H 0.05 0.68 -0.14 -0.55 8.46 8.50 2grfB1 ARG 67 HA 0.04 -0.02 0.42 -0.75 4.34 4.03 2grfB1 ARG 67 HB2 0.03 0.28 0.07 -0.04 1.90 2.24 2grfB1 ARG 67 HB3 0.04 0.03 0.08 -0.04 1.80 1.91 2grfB1 ARG 67 HG2 0.03 -0.07 -0.12 -0.04 1.67 1.47 2grfB1 ARG 67 HG3 0.02 -0.08 0.06 -0.04 1.67 1.63 2grfB1 ARG 67 HD2 0.01 -0.10 -0.03 -0.04 3.22 3.07 2grfB1 ARG 67 HD3 0.02 0.23 -0.00 -0.04 3.22 3.42 2grfB1 GLY 68 H 0.07 0.62 -0.16 -0.55 8.43 8.41 2grfB1 GLY 68 HA2 0.06 -0.01 0.38 -0.51 4.01 3.93 2grfB1 GLY 68 HA3 0.07 0.08 0.31 -0.51 4.01 3.96 2grfB1 HIS 69 H 0.18 0.46 -0.28 -0.55 8.41 8.23 2grfB1 HIS 69 HA 0.09 0.04 0.46 -0.75 4.63 4.46 2grfB1 HIS 69 HB2 0.11 0.01 0.08 -0.04 3.26 3.43 2grfB1 HIS 69 HB3 0.07 0.09 0.16 -0.04 3.20 3.47 2grfB1 HIS 69 HD2 -0.04 0.00 -0.11 -0.04 6.97 6.78 2grfB1 HIS 69 HE1 0.26 0.01 -0.05 -0.04 7.75 7.94 2grfB1 SER 70 H 0.08 0.60 -0.10 -0.55 8.46 8.49 2grfB1 SER 70 HA -0.15 0.01 0.34 -0.75 4.49 3.94 2grfB1 SER 70 HB2 0.00 0.09 0.11 -0.04 3.95 4.12 2grfB1 SER 70 HB3 -0.04 -0.17 -0.47 -0.04 3.93 3.21 2grfB1 ILE 71 H 0.03 0.59 -0.17 -0.55 8.25 8.15 2grfB1 ILE 71 HA 0.04 0.03 0.31 -0.75 4.18 3.81 2grfB1 ILE 71 HB 0.08 0.11 0.10 -0.04 1.89 2.14 2grfB1 ILE 71 HG12 0.04 -0.17 -0.03 -0.04 1.49 1.30 2grfB1 ILE 71 HG13 0.04 0.28 0.11 -0.04 1.21 1.60 2grfB1 ILE 71 HG23 0.22 -0.03 -0.15 -0.04 0.93 0.93 2grfB1 ILE 71 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 2grfB1 THR 72 H 0.06 0.46 -0.18 -0.55 8.28 8.07 2grfB1 THR 72 HA 0.23 -0.02 0.38 -0.75 4.39 4.23 2grfB1 THR 72 HB 0.04 0.13 0.15 -0.04 4.32 4.60 2grfB1 THR 72 HG23 0.08 -0.02 -0.05 -0.04 1.22 1.18 2grfB1 LEU 73 H -0.09 0.55 -0.28 -0.55 8.37 8.00 2grfB1 LEU 73 HA 0.05 0.01 0.42 -0.75 4.35 4.07 2grfB1 LEU 73 HB2 -0.30 0.04 0.08 -0.04 1.64 1.42 2grfB1 LEU 73 HB3 -0.12 0.22 0.17 -0.04 1.64 1.87 2grfB1 LEU 73 HG 0.08 -0.06 0.01 -0.04 1.64 1.63 2grfB1 LEU 73 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 2grfB1 LEU 73 HD23 0.01 -0.01 -0.28 -0.04 0.89 0.57 2grfB1 MET 74 H 0.02 0.47 -0.22 -0.55 8.47 8.20 2grfB1 MET 74 HA 0.13 -0.00 0.44 -0.75 4.52 4.33 2grfB1 MET 74 HB2 -0.11 0.21 0.15 -0.04 2.15 2.36 2grfB1 MET 74 HB3 0.06 -0.07 0.09 -0.04 2.03 2.07 2grfB1 MET 74 HG2 -0.01 0.25 0.19 -0.04 2.63 3.02 2grfB1 MET 74 HG3 -0.05 0.04 0.19 -0.04 2.56 2.69 2grfB1 MET 74 HE3 -0.12 -0.02 -0.11 -0.04 2.10 1.81 2grfB1 TYR 75 H 0.17 0.44 -0.35 -0.55 8.29 7.99 2grfB1 TYR 75 HA 0.07 0.04 0.57 -0.75 4.56 4.48 2grfB1 TYR 75 HB2 0.02 0.21 0.13 -0.04 3.06 3.38 2grfB1 TYR 75 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 2grfB1 TYR 75 HD2 0.04 0.07 -0.00 -0.04 7.15 7.21 2grfB1 TYR 75 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.77 2grfB1 ALA 76 H 0.01 0.46 -0.30 -0.55 8.40 8.03 2grfB1 ALA 76 HA -0.23 0.08 0.56 -0.75 4.34 4.00 2grfB1 ALA 76 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 2grfB1 LEU 77 H -0.19 0.31 -0.11 -0.55 8.37 7.83 2grfB1 LEU 77 HA -0.38 0.04 0.42 -0.75 4.35 3.68 2grfB1 LEU 77 HB2 -0.24 0.17 0.14 -0.04 1.64 1.66 2grfB1 LEU 77 HB3 -0.48 -0.04 -0.00 -0.04 1.64 1.08 2grfB1 LEU 77 HG 0.00 0.11 0.04 -0.04 1.64 1.75 2grfB1 LEU 77 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 2grfB1 LEU 77 HD23 0.25 -0.01 -0.05 -0.04 0.89 1.04 2grfB1 GLN 78 H -0.23 0.46 -0.16 -0.55 8.47 8.00 2grfB1 GLN 78 HA -0.46 0.02 0.35 -0.75 4.36 3.52 2grfB1 GLN 78 HB2 0.25 0.08 0.12 -0.04 2.15 2.56 2grfB1 GLN 78 HB3 0.05 0.08 0.11 -0.04 2.02 2.22 2grfB1 GLN 78 HG2 0.19 -0.01 -0.02 -0.04 2.40 2.52 2grfB1 GLN 78 HG3 0.10 -0.01 -0.18 -0.04 2.39 2.25 2grfB1 GLN 78 HE21 0.36 0.01 -0.03 -0.04 6.97 7.27 2grfB1 GLN 78 HE22 0.13 -0.03 -0.00 -0.04 7.69 7.74 2grfB1 ASN 79 H -0.25 0.30 -0.59 -0.55 8.53 7.45 2grfB1 ASN 79 HA -0.06 0.00 0.35 -0.75 4.76 4.30 2grfB1 ASN 79 HB2 -0.13 0.15 0.18 -0.04 2.88 3.04 2grfB1 ASN 79 HB3 -0.44 0.20 0.15 -0.04 2.79 2.66 2grfB1 ASN 79 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.96 2grfB1 ASN 79 HD22 -0.02 0.03 0.02 -0.04 7.74 7.74 2grfB1 PHE 80 H -0.52 0.47 -0.13 -0.55 8.34 7.60 2grfB1 PHE 80 HA -0.17 0.01 0.32 -0.75 4.62 4.03 2grfB1 PHE 80 HB2 -0.30 0.06 0.10 -0.04 3.15 2.97 2grfB1 PHE 80 HB3 -0.25 -0.05 -0.03 -0.04 3.06 2.69 2grfB1 PHE 80 HD2 -0.20 -0.06 -0.09 -0.04 7.28 6.90 2grfB1 PHE 80 HE2 -0.38 0.00 -0.16 -0.04 7.38 6.80 2grfB1 PHE 80 HZ -1.48 -0.01 -0.04 -0.04 7.32 5.75 2grfB1 ILE 81 H -0.32 0.66 -0.16 -0.55 8.25 7.89 2grfB1 ILE 81 HA -0.25 -0.02 0.34 -0.75 4.18 3.50 2grfB1 ILE 81 HB -0.53 0.11 0.08 -0.04 1.89 1.51 2grfB1 ILE 81 HG12 -0.77 0.30 0.04 -0.04 1.49 1.02 2grfB1 ILE 81 HG13 -1.40 -0.06 -0.07 -0.04 1.21 -0.35 2grfB1 ILE 81 HG23 -0.13 -0.02 -0.14 -0.04 0.93 0.60 2grfB1 ILE 81 HD13 -0.56 -0.03 -0.10 -0.04 0.88 0.15 2grfB1 ASP 82 H -0.12 0.52 -0.28 -0.55 8.40 7.97 2grfB1 ASP 82 HA -0.02 0.02 0.45 -0.75 4.63 4.31 2grfB1 ASP 82 HB2 -0.02 0.16 0.12 -0.04 2.71 2.93 2grfB1 ASP 82 HB3 0.00 -0.09 0.03 -0.04 2.70 2.60 2grfB1 GLN 83 H -0.04 0.44 -0.36 -0.55 8.47 7.96 2grfB1 GLN 83 HA -0.02 0.10 0.73 -0.75 4.36 4.42 2grfB1 GLN 83 HB2 -0.02 0.06 -0.02 -0.04 2.15 2.13 2grfB1 GLN 83 HB3 -0.02 -0.17 -0.02 -0.04 2.02 1.77 2grfB1 GLN 83 HG2 0.02 0.55 0.01 -0.04 2.40 2.93 2grfB1 GLN 83 HG3 0.03 -0.05 -0.16 -0.04 2.39 2.17 2grfB1 GLN 83 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.80 2grfB1 GLN 83 HE22 -0.00 0.15 -0.01 -0.04 7.69 7.79 2grfB1 LEU 84 H -0.07 0.40 -0.40 -0.55 8.37 7.76 2grfB1 LEU 84 HA -0.09 0.04 0.30 -0.75 4.35 3.85 2grfB1 LEU 84 HB2 -0.08 0.09 0.09 -0.04 1.64 1.70 2grfB1 LEU 84 HB3 -0.09 -0.06 -0.01 -0.04 1.64 1.43 2grfB1 LEU 84 HG -0.15 0.17 0.12 -0.04 1.64 1.74 2grfB1 LEU 84 HD13 -0.18 -0.03 0.04 -0.04 0.93 0.72 2grfB1 LEU 84 HD23 -0.18 -0.03 -0.03 -0.04 0.89 0.60 2grfB1 ASP 85 H -0.03 0.16 -0.30 -0.55 8.40 7.68 2grfB1 ASP 85 HA -0.03 0.17 0.65 -0.75 4.63 4.67 2grfB1 ASP 85 HB2 -0.01 0.03 0.03 -0.04 2.71 2.71 2grfB1 ASP 85 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.73 2grfB1 ASN 86 H -0.03 0.45 -0.41 -0.55 8.53 8.00 2grfB1 ASN 86 HA -0.00 0.24 0.95 -0.75 4.76 5.19 2grfB1 ASN 86 HB2 -0.00 0.07 -0.07 -0.04 2.88 2.83 2grfB1 ASN 86 HB3 -0.01 -0.02 0.21 -0.04 2.79 2.93 2grfB1 ASN 86 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 2grfB1 ASN 86 HD22 0.00 0.06 0.01 -0.04 7.74 7.78 2grfB1 PRO 87 HA -0.05 0.10 0.37 -0.51 4.44 4.36 2grfB1 PRO 87 HB2 0.11 -0.03 0.04 -0.04 2.28 2.36 2grfB1 PRO 87 HB3 0.07 0.06 0.05 -0.04 2.02 2.16 2grfB1 PRO 87 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 2grfB1 PRO 87 HG3 -0.01 0.16 0.03 -0.04 2.03 2.17 2grfB1 PRO 87 HD2 0.02 0.05 0.15 -0.04 3.68 3.86 2grfB1 PRO 87 HD3 -0.01 0.31 -0.23 -0.04 3.65 3.69 2grfB1 ASP 88 H 0.05 0.12 -0.29 -0.55 8.40 7.74 2grfB1 ASP 88 HA 0.12 0.07 0.44 -0.75 4.63 4.50 2grfB1 ASP 88 HB2 0.04 -0.01 0.06 -0.04 2.71 2.77 2grfB1 ASP 88 HB3 0.07 0.03 -0.00 -0.04 2.70 2.76 2grfB1 ASP 89 H -0.00 0.24 -0.06 -0.55 8.40 8.03 2grfB1 ASP 89 HA -0.00 0.04 0.50 -0.75 4.63 4.41 2grfB1 ASP 89 HB2 -0.01 0.15 0.17 -0.04 2.71 2.97 2grfB1 ASP 89 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 2grfB1 LEU 90 H -0.05 0.52 -0.10 -0.55 8.37 8.19 2grfB1 LEU 90 HA -0.05 0.03 0.36 -0.75 4.35 3.94 2grfB1 LEU 90 HB2 -0.09 0.23 -0.07 -0.04 1.64 1.67 2grfB1 LEU 90 HB3 -0.13 0.04 0.06 -0.04 1.64 1.57 2grfB1 LEU 90 HG -0.23 -0.05 -0.25 -0.04 1.64 1.07 2grfB1 LEU 90 HD13 -0.17 0.00 -0.05 -0.04 0.93 0.66 2grfB1 LEU 90 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.64 2grfB1 VAL 91 H -0.19 0.56 -0.19 -0.55 8.24 7.87 2grfB1 VAL 91 HA -0.26 0.04 0.38 -0.75 4.13 3.53 2grfB1 VAL 91 HB -0.40 0.11 0.16 -0.04 2.12 1.95 2grfB1 VAL 91 HG13 -0.45 -0.03 -0.12 -0.04 0.97 0.34 2grfB1 VAL 91 HG23 -0.97 0.07 -0.01 -0.04 0.95 0.01 2grfB1 CYS 92 H -0.08 0.49 -0.09 -0.55 8.50 8.28 2grfB1 CYS 92 HA -0.03 0.02 0.45 -0.75 4.58 4.27 2grfB1 CYS 92 HB2 0.01 -0.04 0.09 -0.04 2.97 2.99 2grfB1 CYS 92 HB3 -0.01 0.04 0.15 -0.04 2.97 3.11 2grfB1 VAL 93 H -0.01 0.53 -0.28 -0.55 8.24 7.93 2grfB1 VAL 93 HA 0.08 0.03 0.52 -0.75 4.13 4.00 2grfB1 VAL 93 HB 0.07 0.15 0.12 -0.04 2.12 2.42 2grfB1 VAL 93 HG13 0.27 -0.02 -0.19 -0.04 0.97 0.99 2grfB1 VAL 93 HG23 0.05 -0.00 -0.00 -0.04 0.95 0.95 2grfB1 VAL 94 H -0.07 0.51 -0.14 -0.55 8.24 7.99 2grfB1 VAL 94 HA -0.07 0.03 0.47 -0.75 4.13 3.81 2grfB1 VAL 94 HB -0.21 0.08 0.13 -0.04 2.12 2.08 2grfB1 VAL 94 HG13 -0.29 -0.00 -0.19 -0.04 0.97 0.45 2grfB1 VAL 94 HG23 -0.58 0.08 -0.01 -0.04 0.95 0.40 2grfB1 GLU 95 H -0.04 0.54 -0.08 -0.55 8.60 8.48 2grfB1 GLU 95 HA -0.00 0.07 0.48 -0.75 4.29 4.08 2grfB1 GLU 95 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 2grfB1 GLU 95 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2grfB1 GLU 95 HG2 -0.06 -0.02 0.06 -0.04 2.34 2.28 2grfB1 GLU 95 HG3 -0.09 0.28 0.12 -0.04 2.34 2.62 2grfB1 LYS 96 H 0.06 0.41 -0.27 -0.55 8.42 8.07 2grfB1 LYS 96 HA 0.05 0.00 0.45 -0.75 4.32 4.07 2grfB1 LYS 96 HB2 0.05 -0.00 0.14 -0.04 1.87 2.02 2grfB1 LYS 96 HB3 0.10 0.11 0.22 -0.04 1.79 2.18 2grfB1 LYS 96 HG2 0.07 -0.02 -0.01 -0.04 1.46 1.46 2grfB1 LYS 96 HG3 0.11 0.02 -0.33 -0.04 1.46 1.22 2grfB1 LYS 96 HD2 0.04 -0.04 0.09 -0.04 1.69 1.74 2grfB1 LYS 96 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2grfB1 LYS 96 HE2 0.04 0.00 -0.02 -0.04 2.99 2.98 2grfB1 LYS 96 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 2grfB1 PHE 97 H 0.27 0.41 -0.32 -0.55 8.34 8.16 2grfB1 PHE 97 HA 0.12 -0.01 0.44 -0.75 4.62 4.41 2grfB1 PHE 97 HB2 0.22 0.01 0.13 -0.04 3.15 3.47 2grfB1 PHE 97 HB3 0.16 0.15 0.22 -0.04 3.06 3.54 2grfB1 PHE 97 HD2 0.01 0.06 -0.15 -0.04 7.28 7.16 2grfB1 PHE 97 HE2 -0.18 -0.01 -0.06 -0.04 7.38 7.08 2grfB1 PHE 97 HZ 0.11 -0.02 -0.05 -0.04 7.32 7.33 2grfB1 ALA 98 H 0.19 0.44 -0.24 -0.55 8.40 8.25 2grfB1 ALA 98 HA 0.02 -0.01 0.41 -0.75 4.34 4.00 2grfB1 ALA 98 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 2grfB1 VAL 99 H 0.03 0.40 -0.35 -0.55 8.24 7.78 2grfB1 VAL 99 HA 0.00 0.03 0.37 -0.75 4.13 3.78 2grfB1 VAL 99 HB 0.01 0.09 0.16 -0.04 2.12 2.33 2grfB1 VAL 99 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 2grfB1 VAL 99 HG23 0.02 0.06 0.13 -0.04 0.95 1.12 2grfB1 ASN 100 H -0.04 0.29 -0.10 -0.55 8.53 8.13 2grfB1 ASN 100 HA -0.06 0.06 0.48 -0.75 4.76 4.48 2grfB1 ASN 100 HB2 -0.16 0.09 0.07 -0.04 2.88 2.84 2grfB1 ASN 100 HB3 -0.17 -0.01 0.03 -0.04 2.79 2.59 2grfB1 ASN 100 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.97 2grfB1 ASN 100 HD22 -0.06 0.02 0.02 -0.04 7.74 7.68 2grfB1 HIS 101 H 0.03 0.28 -0.27 -0.55 8.41 7.91 2grfB1 HIS 101 HA -0.07 0.06 0.54 -0.75 4.63 4.41 2grfB1 HIS 101 HB2 -0.12 0.11 0.10 -0.04 3.26 3.31 2grfB1 HIS 101 HB3 -0.02 -0.01 0.03 -0.04 3.20 3.15 2grfB1 HIS 101 HD2 0.15 -0.02 -0.02 -0.04 6.97 7.04 2grfB1 HIS 101 HE1 -0.52 -0.01 -0.01 -0.04 7.75 7.16 2grfB1 ILE 102 H 0.02 0.64 -0.11 -0.55 8.25 8.25 2grfB1 ILE 102 HA 0.02 0.01 0.47 -0.75 4.18 3.93 2grfB1 ILE 102 HB 0.00 0.15 0.17 -0.04 1.89 2.17 2grfB1 ILE 102 HG12 -0.00 -0.14 0.06 -0.04 1.49 1.37 2grfB1 ILE 102 HG13 0.01 0.24 0.05 -0.04 1.21 1.47 2grfB1 ILE 102 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.79 2grfB1 ILE 102 HD13 -0.00 0.04 -0.01 -0.04 0.88 0.87 2grfB1 THR 103 H -0.02 0.41 -0.14 -0.55 8.28 7.98 2grfB1 THR 103 HA -0.01 0.03 0.42 -0.75 4.39 4.08 2grfB1 THR 103 HB -0.04 0.14 0.15 -0.04 4.32 4.53 2grfB1 THR 103 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 2grfB1 ARG 104 H -0.04 0.26 -0.45 -0.55 8.46 7.68 2grfB1 ARG 104 HA -0.01 0.07 0.51 -0.75 4.34 4.15 2grfB1 ARG 104 HB2 -0.09 0.05 0.09 -0.04 1.90 1.91 2grfB1 ARG 104 HB3 -0.04 -0.05 0.14 -0.04 1.80 1.81 2grfB1 ARG 104 HG2 -0.08 -0.06 0.01 -0.04 1.67 1.50 2grfB1 ARG 104 HG3 -0.15 0.46 0.15 -0.04 1.67 2.09 2grfB1 ARG 104 HD2 -0.29 -0.04 -0.01 -0.04 3.22 2.85 2grfB1 ARG 104 HD3 -0.16 0.00 0.04 -0.04 3.22 3.06 2grfB1 LYS 105 H 0.01 0.38 -0.80 -0.55 8.42 7.46 2grfB1 LYS 105 HA 0.04 0.07 0.26 -0.75 4.32 3.93 2grfB1 LYS 105 HB2 0.10 0.21 -0.01 -0.04 1.87 2.12 2grfB1 LYS 105 HB3 0.07 -0.13 0.20 -0.04 1.79 1.90 2grfB1 LYS 105 HG2 0.03 -0.06 0.01 -0.04 1.46 1.39 2grfB1 LYS 105 HG3 0.03 0.18 -0.17 -0.04 1.46 1.45 2grfB1 LYS 105 HD2 0.03 -0.07 -0.01 -0.04 1.69 1.60 2grfB1 LYS 105 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2grfB1 LYS 105 HE2 0.02 0.12 -0.09 -0.04 2.99 3.00 2grfB1 LYS 105 HE3 0.06 0.12 -0.14 -0.04 2.99 2.99 2grfB1 ILE 106 H 0.02 0.51 -0.06 -0.55 8.25 8.16 2grfB1 ILE 106 HA -0.02 0.07 0.74 -0.75 4.18 4.21 2grfB1 ILE 106 HB 0.08 0.05 0.12 -0.04 1.89 2.10 2grfB1 ILE 106 HG12 -0.62 -0.00 -0.10 -0.04 1.49 0.73 2grfB1 ILE 106 HG13 -0.12 0.05 -0.28 -0.04 1.21 0.81 2grfB1 ILE 106 HG23 0.08 -0.00 -0.14 -0.04 0.93 0.83 2grfB1 ILE 106 HD13 -0.08 -0.02 -0.00 -0.04 0.88 0.73 2grfB1 SER 107 H 0.07 0.18 0.13 -0.55 8.46 8.29 2grfB1 SER 107 HA 0.04 0.15 0.41 -0.75 4.49 4.34 2grfB1 SER 107 HB2 0.05 -0.05 0.17 -0.04 3.95 4.07 2grfB1 SER 107 HB3 0.06 0.16 0.12 -0.04 3.93 4.23 2grfB1 ALA 108 H 0.04 0.21 0.19 -0.55 8.40 8.29 2grfB1 ALA 108 HA 0.06 0.14 0.45 -0.75 4.34 4.24 2grfB1 ALA 108 HB3 0.02 0.06 0.13 -0.04 1.41 1.58 2grfB1 ALA 109 H 0.06 0.07 -0.13 -0.55 8.40 7.86 2grfB1 ALA 109 HA 0.07 0.12 0.41 -0.75 4.34 4.19 2grfB1 ALA 109 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 2grfB1 GLU 110 H 0.09 0.02 -0.30 -0.55 8.60 7.87 2grfB1 GLU 110 HA 0.09 0.06 0.35 -0.75 4.29 4.04 2grfB1 GLU 110 HB2 0.10 -0.08 0.10 -0.04 2.09 2.18 2grfB1 GLU 110 HB3 0.08 0.15 0.02 -0.04 1.99 2.20 2grfB1 GLU 110 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 2grfB1 GLU 110 HG3 0.02 0.03 -0.12 -0.04 2.34 2.22 2grfB1 PHE 111 H 0.22 0.49 -0.28 -0.55 8.34 8.22 2grfB1 PHE 111 HA 0.04 0.04 0.35 -0.75 4.62 4.30 2grfB1 PHE 111 HB2 0.03 0.13 -0.00 -0.04 3.15 3.27 2grfB1 PHE 111 HB3 0.03 0.08 0.03 -0.04 3.06 3.15 2grfB1 PHE 111 HD2 0.03 0.02 -0.15 -0.04 7.28 7.15 2grfB1 PHE 111 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.25 2grfB1 PHE 111 HZ 0.12 -0.01 -0.06 -0.04 7.32 7.33 2grfB1 GLY 112 H 0.17 0.43 -0.35 -0.55 8.43 8.14 2grfB1 GLY 112 HA2 0.11 -0.01 0.34 -0.51 4.01 3.95 2grfB1 GLY 112 HA3 0.09 0.07 0.31 -0.51 4.01 3.97 2grfB1 LYS 113 H 0.02 0.45 -0.68 -0.55 8.42 7.66 2grfB1 LYS 113 HA 0.02 0.01 0.44 -0.75 4.32 4.03 2grfB1 LYS 113 HB2 0.02 0.18 0.08 -0.04 1.87 2.11 2grfB1 LYS 113 HB3 0.03 -0.06 0.12 -0.04 1.79 1.84 2grfB1 LYS 113 HG2 0.05 -0.07 0.03 -0.04 1.46 1.43 2grfB1 LYS 113 HG3 0.06 0.15 0.09 -0.04 1.46 1.71 2grfB1 LYS 113 HD2 0.10 0.06 0.06 -0.04 1.69 1.88 2grfB1 LYS 113 HD3 0.08 -0.05 0.04 -0.04 1.68 1.71 2grfB1 LYS 113 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.98 2grfB1 LYS 113 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.96 2grfB1 ILE 114 H -0.11 0.49 -0.42 -0.55 8.25 7.66 2grfB1 ILE 114 HA -0.09 0.09 0.50 -0.75 4.18 3.92 2grfB1 ILE 114 HB -0.32 0.08 0.09 -0.04 1.89 1.70 2grfB1 ILE 114 HG12 -0.15 0.01 -0.02 -0.04 1.49 1.29 2grfB1 ILE 114 HG13 -0.10 -0.10 0.06 -0.04 1.21 1.03 2grfB1 ILE 114 HG23 -0.19 0.03 -0.13 -0.04 0.93 0.60 2grfB1 ILE 114 HD13 -0.12 0.00 -0.01 -0.04 0.88 0.71 2grfB1 ASN 115 H -0.01 0.50 -0.32 -0.55 8.53 8.15 2grfB1 ASN 115 HA 0.02 0.02 0.38 -0.75 4.76 4.42 2grfB1 ASN 115 HB2 0.03 0.20 0.16 -0.04 2.88 3.23 2grfB1 ASN 115 HB3 0.04 -0.05 -0.03 -0.04 2.79 2.70 2grfB1 ASN 115 HD21 0.07 -0.00 0.05 -0.04 7.03 7.10 2grfB1 ASN 115 HD22 0.05 0.04 0.08 -0.04 7.74 7.87 2grfB1 GLY 116 H -0.00 0.25 -0.19 -0.55 8.43 7.94 2grfB1 GLY 116 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 2grfB1 GLY 116 HA3 -0.00 0.11 0.27 -0.51 4.01 3.87 2grfB1 PRO 117 HA -0.05 0.02 0.39 -0.51 4.44 4.28 2grfB1 PRO 117 HB2 -0.09 0.09 0.06 -0.04 2.28 2.30 2grfB1 PRO 117 HB3 -0.10 0.10 0.09 -0.04 2.02 2.07 2grfB1 PRO 117 HG2 -0.08 0.05 0.05 -0.04 2.03 2.01 2grfB1 PRO 117 HG3 -0.05 0.03 -0.17 -0.04 2.03 1.80 2grfB1 PRO 117 HD2 -0.05 0.05 -0.18 -0.04 3.68 3.47 2grfB1 PRO 117 HD3 -0.02 0.10 0.11 -0.04 3.65 3.79 2grfB1 ILE 118 H -0.07 0.54 -0.28 -0.55 8.25 7.89 2grfB1 ILE 118 HA -0.19 0.00 0.40 -0.75 4.18 3.64 2grfB1 ILE 118 HB -0.05 0.12 0.14 -0.04 1.89 2.06 2grfB1 ILE 118 HG12 -0.20 -0.07 -0.00 -0.04 1.49 1.18 2grfB1 ILE 118 HG13 -0.09 0.28 0.07 -0.04 1.21 1.43 2grfB1 ILE 118 HG23 -0.32 -0.03 -0.14 -0.04 0.93 0.40 2grfB1 ILE 118 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 2grfB1 LYS 119 H -0.03 0.63 -0.10 -0.55 8.42 8.36 2grfB1 LYS 119 HA -0.00 -0.04 0.40 -0.75 4.32 3.93 2grfB1 LYS 119 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 2grfB1 LYS 119 HB3 0.00 0.18 0.19 -0.04 1.79 2.13 2grfB1 LYS 119 HG2 0.02 0.01 -0.21 -0.04 1.46 1.24 2grfB1 LYS 119 HG3 0.04 -0.08 0.03 -0.04 1.46 1.41 2grfB1 LYS 119 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2grfB1 LYS 119 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 2grfB1 LYS 119 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2grfB1 LYS 119 HE3 0.05 -0.08 -0.03 -0.04 2.99 2.89 2grfB1 LYS 120 H -0.03 0.51 -0.20 -0.55 8.42 8.14 2grfB1 LYS 120 HA -0.01 0.01 0.47 -0.75 4.32 4.04 2grfB1 LYS 120 HB2 -0.04 0.12 0.14 -0.04 1.87 2.04 2grfB1 LYS 120 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.68 2grfB1 LYS 120 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2grfB1 LYS 120 HG3 -0.01 0.16 -0.01 -0.04 1.46 1.56 2grfB1 LYS 120 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2grfB1 LYS 120 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2grfB1 LYS 120 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2grfB1 LYS 120 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2grfB1 VAL 121 H -0.08 0.66 -0.03 -0.55 8.24 8.24 2grfB1 VAL 121 HA -0.06 0.02 0.41 -0.75 4.13 3.74 2grfB1 VAL 121 HB -0.16 0.07 0.13 -0.04 2.12 2.12 2grfB1 VAL 121 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.70 2grfB1 VAL 121 HG23 -0.10 0.06 -0.04 -0.04 0.95 0.83 2grfB1 LEU 122 H -0.09 0.65 -0.15 -0.55 8.37 8.22 2grfB1 LEU 122 HA 0.00 0.01 0.42 -0.75 4.35 4.03 2grfB1 LEU 122 HB2 -0.00 0.14 0.15 -0.04 1.64 1.88 2grfB1 LEU 122 HB3 0.11 -0.04 0.01 -0.04 1.64 1.67 2grfB1 LEU 122 HG -0.36 0.13 0.02 -0.04 1.64 1.39 2grfB1 LEU 122 HD13 -0.10 -0.05 -0.23 -0.04 0.93 0.51 2grfB1 LEU 122 HD23 -0.41 -0.03 -0.04 -0.04 0.89 0.37 2grfB1 ALA 123 H 0.01 0.49 -0.21 -0.55 8.40 8.15 2grfB1 ALA 123 HA 0.04 -0.05 0.40 -0.75 4.34 3.98 2grfB1 ALA 123 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2grfB1 SER 124 H -0.01 0.46 -0.30 -0.55 8.46 8.06 2grfB1 SER 124 HA -0.02 0.02 0.44 -0.75 4.49 4.18 2grfB1 SER 124 HB2 -0.03 -0.07 0.10 -0.04 3.95 3.91 2grfB1 SER 124 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 2grfB1 LYS 125 H 0.02 0.34 -0.49 -0.55 8.42 7.75 2grfB1 LYS 125 HA -0.05 0.14 0.77 -0.75 4.32 4.42 2grfB1 LYS 125 HB2 0.27 0.06 0.07 -0.04 1.87 2.23 2grfB1 LYS 125 HB3 0.08 -0.06 0.12 -0.04 1.79 1.89 2grfB1 LYS 125 HG2 0.00 0.17 -0.03 -0.04 1.46 1.56 2grfB1 LYS 125 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.32 2grfB1 LYS 125 HD2 -0.03 0.12 -0.32 -0.04 1.69 1.42 2grfB1 LYS 125 HD3 -0.04 -0.05 -0.09 -0.04 1.68 1.45 2grfB1 LYS 125 HE2 -0.03 0.02 0.05 -0.04 2.99 2.99 2grfB1 LYS 125 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2grfB1 ASN 126 H -0.06 0.34 -0.49 -0.55 8.53 7.78 2grfB1 ASN 126 HA -0.09 0.07 0.29 -0.75 4.76 4.27 2grfB1 ASN 126 HB2 -0.29 0.30 0.16 -0.04 2.88 3.00 2grfB1 ASN 126 HB3 -0.19 -0.12 0.23 -0.04 2.79 2.67 2grfB1 ASN 126 HD21 -0.08 -0.03 -0.09 -0.04 7.03 6.79 2grfB1 ASN 126 HD22 -0.13 0.06 -0.19 -0.04 7.74 7.44 2grfB1 PHE 127 H 0.05 0.56 -0.04 -0.55 8.34 8.36 2grfB1 PHE 127 HA -0.09 0.08 0.83 -0.75 4.62 4.68 2grfB1 PHE 127 HB2 -0.09 0.04 0.06 -0.04 3.15 3.12 2grfB1 PHE 127 HB3 -0.14 -0.10 -0.01 -0.04 3.06 2.77 2grfB1 PHE 127 HD2 -0.90 -0.01 -0.01 -0.04 7.28 6.32 2grfB1 PHE 127 HE2 -0.26 -0.02 -0.05 -0.04 7.38 7.01 2grfB1 PHE 127 HZ -0.13 0.03 0.00 -0.04 7.32 7.19 2grfB1 GLY 128 H 0.27 0.16 0.07 -0.55 8.43 8.38 2grfB1 GLY 128 HA2 0.12 0.17 0.31 -0.51 4.01 4.10 2grfB1 GLY 128 HA3 0.16 0.00 0.37 -0.51 4.01 4.03 2grfB1 ASP 129 H 0.09 0.21 0.16 -0.55 8.40 8.31 2grfB1 ASP 129 HA 0.10 0.11 0.40 -0.75 4.63 4.49 2grfB1 ASP 129 HB2 0.05 0.01 0.06 -0.04 2.71 2.78 2grfB1 ASP 129 HB3 0.05 0.04 0.06 -0.04 2.70 2.81 2grfB1 LYS 130 H 0.08 0.08 -0.31 -0.55 8.42 7.71 2grfB1 LYS 130 HA -0.03 0.09 0.36 -0.75 4.32 3.99 2grfB1 LYS 130 HB2 -0.04 0.01 0.07 -0.04 1.87 1.88 2grfB1 LYS 130 HB3 -0.17 -0.01 0.01 -0.04 1.79 1.58 2grfB1 LYS 130 HG2 -0.37 0.02 -0.17 -0.04 1.46 0.90 2grfB1 LYS 130 HG3 -0.12 0.00 0.02 -0.04 1.46 1.32 2grfB1 LYS 130 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 2grfB1 LYS 130 HD3 -0.08 -0.01 -0.00 -0.04 1.68 1.54 2grfB1 LYS 130 HE2 -0.07 0.03 -0.02 -0.04 2.99 2.89 2grfB1 LYS 130 HE3 -0.41 0.00 -0.05 -0.04 2.99 2.49 2grfB1 TYR 131 H 0.26 0.27 -0.32 -0.55 8.29 7.95 2grfB1 TYR 131 HA 0.15 0.06 0.48 -0.75 4.56 4.50 2grfB1 TYR 131 HB2 0.22 0.20 -0.07 -0.04 3.06 3.36 2grfB1 TYR 131 HB3 0.21 0.02 -0.04 -0.04 2.98 3.13 2grfB1 TYR 131 HD2 0.18 0.02 -0.01 -0.04 7.15 7.29 2grfB1 TYR 131 HE2 0.16 0.01 0.05 -0.04 6.85 7.03 2grfB1 ALA 132 H 0.22 0.29 -0.19 -0.55 8.40 8.18 2grfB1 ALA 132 HA 0.20 0.06 0.38 -0.75 4.34 4.23 2grfB1 ALA 132 HB3 0.10 0.04 0.08 -0.04 1.41 1.59 2grfB1 ASN 133 H 0.10 0.62 -0.18 -0.55 8.53 8.52 2grfB1 ASN 133 HA 0.07 0.05 0.45 -0.75 4.76 4.56 2grfB1 ASN 133 HB2 0.02 0.11 0.09 -0.04 2.88 3.06 2grfB1 ASN 133 HB3 0.02 -0.03 0.01 -0.04 2.79 2.75 2grfB1 ASN 133 HD21 0.03 -0.10 -0.11 -0.04 7.03 6.81 2grfB1 ASN 133 HD22 0.02 -0.04 -0.11 -0.04 7.74 7.56 2grfB1 ALA 134 H 0.08 0.30 -0.28 -0.55 8.40 7.95 2grfB1 ALA 134 HA -0.05 0.02 0.43 -0.75 4.34 3.99 2grfB1 ALA 134 HB3 -0.05 0.07 0.12 -0.04 1.41 1.51 2grfB1 TRP 135 H 0.34 0.52 -0.19 -0.55 7.97 8.10 2grfB1 TRP 135 HA -0.01 0.02 0.45 -0.75 4.62 4.33 2grfB1 TRP 135 HB2 0.03 0.13 0.10 -0.04 3.23 3.45 2grfB1 TRP 135 HB3 0.01 -0.04 -0.03 -0.04 3.23 3.14 2grfB1 TRP 135 HD1 0.07 0.32 0.00 -0.04 7.22 7.57 2grfB1 TRP 135 HE1 -0.00 -0.02 -0.02 -0.04 10.20 10.12 2grfB1 TRP 135 HE3 -0.00 -0.04 -0.01 -0.04 7.59 7.50 2grfB1 TRP 135 HZ2 0.27 0.01 -0.04 -0.04 7.44 7.64 2grfB1 TRP 135 HZ3 -0.08 -0.01 -0.04 -0.04 7.13 6.95 2grfB1 TRP 135 HH2 -0.18 0.00 -0.06 -0.04 7.19 6.91 2grfB1 ALA 136 H 0.17 0.41 -0.31 -0.55 8.40 8.12 2grfB1 ALA 136 HA 0.11 0.00 0.42 -0.75 4.34 4.12 2grfB1 ALA 136 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 2grfB1 LYS 137 H 0.01 0.39 -0.45 -0.55 8.42 7.81 2grfB1 LYS 137 HA -0.02 0.05 0.48 -0.75 4.32 4.07 2grfB1 LYS 137 HB2 -0.07 0.23 0.13 -0.04 1.87 2.12 2grfB1 LYS 137 HB3 -0.07 -0.02 -0.06 -0.04 1.79 1.60 2grfB1 LYS 137 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.35 2grfB1 LYS 137 HG3 -0.01 0.20 0.06 -0.04 1.46 1.67 2grfB1 LYS 137 HD2 -0.05 -0.06 0.02 -0.04 1.69 1.56 2grfB1 LYS 137 HD3 -0.05 0.11 0.02 -0.04 1.68 1.72 2grfB1 LYS 137 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2grfB1 LYS 137 HE3 -0.03 -0.07 0.00 -0.04 2.99 2.86 2grfB1 LEU 138 H -0.08 0.30 -0.18 -0.55 8.37 7.86 2grfB1 LEU 138 HA -0.18 0.08 0.43 -0.75 4.35 3.93 2grfB1 LEU 138 HB2 -0.33 0.03 0.08 -0.04 1.64 1.37 2grfB1 LEU 138 HB3 -0.12 0.11 0.15 -0.04 1.64 1.73 2grfB1 LEU 138 HG -0.19 -0.02 -0.21 -0.04 1.64 1.18 2grfB1 LEU 138 HD13 -0.30 -0.00 -0.02 -0.04 0.93 0.56 2grfB1 LEU 138 HD23 -0.38 -0.01 -0.06 -0.04 0.89 0.40 2grfB1 VAL 139 H 0.06 0.60 -0.11 -0.55 8.24 8.24 2grfB1 VAL 139 HA 0.09 0.02 0.35 -0.75 4.13 3.84 2grfB1 VAL 139 HB 0.11 0.13 0.08 -0.04 2.12 2.40 2grfB1 VAL 139 HG13 0.27 -0.02 -0.13 -0.04 0.97 1.05 2grfB1 VAL 139 HG23 0.19 0.05 -0.02 -0.04 0.95 1.13 2grfB1 ALA 140 H -0.01 0.31 -0.61 -0.55 8.40 7.54 2grfB1 ALA 140 HA -0.00 -0.02 0.38 -0.75 4.34 3.94 2grfB1 ALA 140 HB3 -0.02 0.09 0.10 -0.04 1.41 1.55 2grfB1 VAL 141 H -0.12 0.42 -0.42 -0.55 8.24 7.57 2grfB1 VAL 141 HA -0.13 0.00 0.40 -0.75 4.13 3.65 2grfB1 VAL 141 HB -0.28 0.16 0.09 -0.04 2.12 2.06 2grfB1 VAL 141 HG13 -0.24 -0.01 -0.10 -0.04 0.97 0.58 2grfB1 VAL 141 HG23 -0.16 0.06 -0.08 -0.04 0.95 0.73 2grfB1 VAL 142 H -0.21 0.32 -0.22 -0.55 8.24 7.58 2grfB1 VAL 142 HA -0.30 0.06 0.41 -0.75 4.13 3.55 2grfB1 VAL 142 HB -0.26 0.14 0.10 -0.04 2.12 2.05 2grfB1 VAL 142 HG13 -0.61 -0.01 -0.12 -0.04 0.97 0.19 2grfB1 VAL 142 HG23 -0.52 0.02 -0.01 -0.04 0.95 0.40 2grfB1 GLN 143 H -0.11 0.56 -0.12 -0.55 8.47 8.25 2grfB1 GLN 143 HA -0.14 -0.02 0.39 -0.75 4.36 3.84 2grfB1 GLN 143 HB2 -0.02 0.12 0.12 -0.04 2.15 2.34 2grfB1 GLN 143 HB3 0.00 -0.10 0.01 -0.04 2.02 1.90 2grfB1 GLN 143 HG2 0.14 -0.02 0.05 -0.04 2.40 2.52 2grfB1 GLN 143 HG3 0.11 0.24 -0.02 -0.04 2.39 2.69 2grfB1 GLN 143 HE21 0.08 -0.06 -0.01 -0.04 6.97 6.95 2grfB1 GLN 143 HE22 0.13 0.42 0.08 -0.04 7.69 8.28 2grfB1 ALA 144 H -0.09 0.39 -0.49 -0.55 8.40 7.66 2grfB1 ALA 144 HA -0.04 0.02 0.37 -0.75 4.34 3.93 2grfB1 ALA 144 HB3 -0.06 0.03 0.02 -0.04 1.41 1.35 2grfB1 ALA 145 H -0.12 0.38 -0.60 -0.55 8.40 7.52 2grfB1 ALA 145 HA -0.06 0.07 0.70 -0.75 4.34 4.30 2grfB1 ALA 145 HB3 -0.09 0.00 0.04 -0.04 1.41 1.32 2grfB1 LEU 146 H -0.08 0.28 -0.35 -0.55 8.37 7.67 2grfB1 LEU 146 HA -0.04 0.19 0.55 -0.75 4.35 4.30 2grfB1 LEU 146 HB2 -0.06 -0.01 0.09 -0.04 1.64 1.62 2grfB1 LEU 146 HB3 -0.03 0.05 0.01 -0.04 1.64 1.63 2grfB1 LEU 146 HG -0.22 0.19 -0.10 -0.04 1.64 1.46 2grfB1 LEU 146 HD13 -0.32 0.01 -0.16 -0.04 0.93 0.42 2grfB1 LEU 146 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.67