============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 282.957 69.325 73.655 -99.200 -91.000 HIS 19 0.900 276.449 45.402 63.112 -99.200 -91.000 HIS 20 0.900 282.344 50.468 60.640 -99.200 -91.000 HIS 40 0.900 269.345 48.012 35.200 -99.200 -91.000 TYR 48 0.840 272.806 41.043 21.735 -99.200 -91.000 TYR 49 0.840 270.504 43.377 28.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgq41 HIS 4 HA 0.00 -0.04 0.21 -0.75 4.63 4.05 2hgq41 HIS 4 HB2 0.00 -0.03 0.03 -0.04 3.26 3.22 2hgq41 HIS 4 HB3 0.00 -0.02 0.04 -0.04 3.20 3.17 2hgq41 HIS 4 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.88 2hgq41 HIS 4 HE1 0.00 -0.01 -0.09 -0.04 7.75 7.61 2hgq41 PRO 5 HA -0.20 0.21 0.74 -0.51 4.44 4.68 2hgq41 PRO 5 HB2 -0.27 -0.02 0.19 -0.04 2.28 2.14 2hgq41 PRO 5 HB3 -0.94 0.01 0.00 -0.04 2.02 1.05 2hgq41 PRO 5 HG2 -0.28 -0.00 0.01 -0.04 2.03 1.72 2hgq41 PRO 5 HG3 -0.55 -0.00 0.02 -0.04 2.03 1.47 2hgq41 PRO 5 HD2 -0.24 0.10 0.08 -0.04 3.68 3.58 2hgq41 PRO 5 HD3 -0.60 0.09 0.10 -0.04 3.65 3.19 2hgq41 VAL 6 H -0.08 0.15 -0.22 -0.55 8.24 7.55 2hgq41 VAL 6 HA -0.06 0.03 0.37 -0.75 4.13 3.72 2hgq41 VAL 6 HB -0.03 -0.00 0.05 -0.04 2.12 2.09 2hgq41 VAL 6 HG13 -0.02 0.02 0.06 -0.04 0.97 0.99 2hgq41 VAL 6 HG23 -0.02 -0.02 -0.23 -0.04 0.95 0.64 2hgq41 PRO 7 HA -0.02 0.06 0.27 -0.51 4.44 4.24 2hgq41 PRO 7 HB2 -0.01 -0.24 0.13 -0.04 2.28 2.12 2hgq41 PRO 7 HB3 -0.01 0.00 0.16 -0.04 2.02 2.13 2hgq41 PRO 7 HG2 -0.02 0.03 -0.06 -0.04 2.03 1.94 2hgq41 PRO 7 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2hgq41 PRO 7 HD2 -0.04 0.03 0.24 -0.04 3.68 3.86 2hgq41 PRO 7 HD3 -0.04 0.23 0.30 -0.04 3.65 4.09 2hgq41 LYS 8 H -0.01 -0.23 0.19 -0.55 8.42 7.82 2hgq41 LYS 8 HA -0.01 0.29 0.77 -0.75 4.32 4.62 2hgq41 LYS 8 HB2 -0.00 -0.13 0.02 -0.04 1.87 1.71 2hgq41 LYS 8 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 2hgq41 LYS 8 HG2 -0.01 0.02 -0.55 -0.04 1.46 0.88 2hgq41 LYS 8 HG3 -0.00 -0.06 -0.06 -0.04 1.46 1.30 2hgq41 LYS 8 HD2 -0.00 0.33 0.31 -0.04 1.69 2.28 2hgq41 LYS 8 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 2hgq41 LYS 8 HE2 0.00 -0.05 0.04 -0.04 2.99 2.94 2hgq41 LYS 8 HE3 -0.00 -0.06 0.14 -0.04 2.99 3.02 2hgq41 LYS 9 H -0.01 -0.14 0.14 -0.55 8.42 7.87 2hgq41 LYS 9 HA -0.00 0.16 0.47 -0.75 4.32 4.19 2hgq41 LYS 9 HB2 -0.00 -0.06 -0.07 -0.04 1.87 1.70 2hgq41 LYS 9 HB3 -0.00 0.21 0.17 -0.04 1.79 2.12 2hgq41 LYS 9 HG2 -0.00 0.05 -0.11 -0.04 1.46 1.36 2hgq41 LYS 9 HG3 -0.00 0.13 -0.70 -0.04 1.46 0.84 2hgq41 LYS 9 HD2 -0.00 -0.07 0.19 -0.04 1.69 1.76 2hgq41 LYS 9 HD3 -0.00 -0.27 0.16 -0.04 1.68 1.52 2hgq41 LYS 9 HE2 -0.00 0.09 -0.02 -0.04 2.99 3.01 2hgq41 LYS 9 HE3 -0.00 0.01 0.05 -0.04 2.99 3.01 2hgq41 LYS 10 H -0.00 -0.01 0.19 -0.55 8.42 8.03 2hgq41 LYS 10 HA -0.00 0.06 0.26 -0.75 4.32 3.87 2hgq41 LYS 10 HB2 -0.00 0.18 0.21 -0.04 1.87 2.22 2hgq41 LYS 10 HB3 -0.00 -0.11 0.25 -0.04 1.79 1.88 2hgq41 LYS 10 HG2 -0.00 0.14 -0.03 -0.04 1.46 1.53 2hgq41 LYS 10 HG3 -0.00 -0.03 0.11 -0.04 1.46 1.49 2hgq41 LYS 10 HD2 -0.00 -0.08 -0.03 -0.04 1.69 1.54 2hgq41 LYS 10 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.66 2hgq41 LYS 10 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.90 2hgq41 LYS 10 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 2hgq41 THR 11 H -0.01 0.05 0.14 -0.55 8.28 7.92 2hgq41 THR 11 HA -0.01 0.02 0.28 -0.75 4.39 3.93 2hgq41 THR 11 HB -0.01 0.04 0.16 -0.04 4.32 4.47 2hgq41 THR 11 HG23 -0.01 0.01 0.02 -0.04 1.22 1.19 2hgq41 SER 12 H -0.00 -0.02 -0.62 -0.55 8.46 7.26 2hgq41 SER 12 HA -0.00 0.05 0.34 -0.75 4.49 4.12 2hgq41 SER 12 HB2 -0.00 0.07 0.01 -0.04 3.95 3.98 2hgq41 SER 12 HB3 -0.01 0.17 -0.06 -0.04 3.93 3.99 2hgq41 LYS 13 H -0.00 0.00 0.16 -0.55 8.42 8.03 2hgq41 LYS 13 HA -0.00 0.09 0.39 -0.75 4.32 4.04 2hgq41 LYS 13 HB2 -0.00 0.06 0.03 -0.04 1.87 1.91 2hgq41 LYS 13 HB3 0.00 0.07 0.11 -0.04 1.79 1.94 2hgq41 LYS 13 HG2 -0.00 -0.09 0.16 -0.04 1.46 1.49 2hgq41 LYS 13 HG3 -0.00 0.08 0.08 -0.04 1.46 1.58 2hgq41 LYS 13 HD2 -0.00 0.08 0.09 -0.04 1.69 1.82 2hgq41 LYS 13 HD3 -0.00 0.00 0.20 -0.04 1.68 1.84 2hgq41 LYS 13 HE2 -0.00 0.03 0.05 -0.04 2.99 3.03 2hgq41 LYS 13 HE3 -0.00 -0.02 0.08 -0.04 2.99 3.01 2hgq41 ALA 14 H -0.00 -0.01 -0.23 -0.55 8.40 7.61 2hgq41 ALA 14 HA -0.01 -0.00 0.24 -0.75 4.34 3.82 2hgq41 ALA 14 HB3 -0.01 0.10 0.15 -0.04 1.41 1.61 2hgq41 ARG 15 H -0.01 0.80 0.06 -0.55 8.46 8.76 2hgq41 ARG 15 HA -0.02 -0.07 0.45 -0.75 4.34 3.96 2hgq41 ARG 15 HB2 -0.01 -0.09 0.05 -0.04 1.90 1.80 2hgq41 ARG 15 HB3 -0.01 0.07 0.16 -0.04 1.80 1.98 2hgq41 ARG 15 HG2 -0.01 -0.16 -0.47 -0.04 1.67 0.99 2hgq41 ARG 15 HG3 -0.01 -0.19 0.01 -0.04 1.67 1.44 2hgq41 ARG 15 HD2 -0.01 -0.01 -0.52 -0.04 3.22 2.64 2hgq41 ARG 15 HD3 -0.01 -0.05 -0.14 -0.04 3.22 2.97 2hgq41 ARG 16 H -0.01 0.49 -0.03 -0.55 8.46 8.35 2hgq41 ARG 16 HA -0.01 -0.08 0.21 -0.75 4.34 3.71 2hgq41 ARG 16 HB2 -0.00 -0.04 0.11 -0.04 1.90 1.92 2hgq41 ARG 16 HB3 -0.00 0.09 0.22 -0.04 1.80 2.06 2hgq41 ARG 16 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 2hgq41 ARG 16 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 2hgq41 ARG 16 HD2 0.01 0.03 -0.31 -0.04 3.22 2.90 2hgq41 ARG 16 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 2hgq41 ASP 17 H -0.01 0.57 -0.61 -0.55 8.40 7.80 2hgq41 ASP 17 HA -0.01 -0.05 0.47 -0.75 4.63 4.28 2hgq41 ASP 17 HB2 -0.01 0.11 0.15 -0.04 2.71 2.92 2hgq41 ASP 17 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 2hgq41 ALA 18 H -0.02 0.53 0.22 -0.55 8.40 8.59 2hgq41 ALA 18 HA -0.03 -0.08 0.36 -0.75 4.34 3.84 2hgq41 ALA 18 HB3 -0.03 -0.02 0.18 -0.04 1.41 1.50 2hgq41 ARG 19 H -0.06 0.36 -0.68 -0.55 8.46 7.53 2hgq41 ARG 19 HA -0.18 -0.01 0.48 -0.75 4.34 3.88 2hgq41 ARG 19 HB2 -0.08 -0.07 0.02 -0.04 1.90 1.73 2hgq41 ARG 19 HB3 -0.11 0.04 0.19 -0.04 1.80 1.88 2hgq41 ARG 19 HG2 -0.49 0.01 -0.09 -0.04 1.67 1.06 2hgq41 ARG 19 HG3 -0.20 -0.02 0.00 -0.04 1.67 1.41 2hgq41 ARG 19 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.20 2hgq41 ARG 19 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.11 2hgq41 ARG 20 H -0.10 0.55 0.33 -0.55 8.46 8.69 2hgq41 ARG 20 HA 0.28 -0.05 0.35 -0.75 4.34 4.16 2hgq41 ARG 20 HB2 0.01 0.31 0.28 -0.04 1.90 2.46 2hgq41 ARG 20 HB3 0.04 -0.04 0.02 -0.04 1.80 1.78 2hgq41 ARG 20 HG2 0.08 -0.04 0.05 -0.04 1.67 1.72 2hgq41 ARG 20 HG3 0.17 -0.03 0.12 -0.04 1.67 1.90 2hgq41 ARG 20 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2hgq41 ARG 20 HD3 0.05 -0.04 0.02 -0.04 3.22 3.21 2hgq41 SER 21 H -0.06 0.59 -1.09 -0.55 8.46 7.35 2hgq41 SER 21 HA 0.04 -0.07 0.35 -0.75 4.49 4.06 2hgq41 SER 21 HB2 0.00 -0.06 -0.15 -0.04 3.95 3.70 2hgq41 SER 21 HB3 -0.00 -0.18 -0.19 -0.04 3.93 3.52 2hgq41 HIS 22 H 0.03 0.60 0.29 -0.55 8.41 8.78 2hgq41 HIS 22 HA -0.01 -0.07 0.35 -0.75 4.63 4.15 2hgq41 HIS 22 HB2 -0.05 0.02 0.23 -0.04 3.26 3.42 2hgq41 HIS 22 HB3 -0.05 -0.02 0.09 -0.04 3.20 3.18 2hgq41 HIS 22 HD2 0.01 0.07 0.15 -0.04 6.97 7.15 2hgq41 HIS 22 HE1 0.00 -0.05 0.02 -0.04 7.75 7.68 2hgq41 HIS 23 H -0.04 0.42 -0.72 -0.55 8.41 7.53 2hgq41 HIS 23 HA -0.03 -0.12 0.23 -0.75 4.63 3.95 2hgq41 HIS 23 HB2 0.02 1.09 0.27 -0.04 3.26 4.59 2hgq41 HIS 23 HB3 -0.00 -0.11 0.09 -0.04 3.20 3.14 2hgq41 HIS 23 HD2 -0.03 0.01 -0.08 -0.04 6.97 6.82 2hgq41 HIS 23 HE1 0.00 -0.06 -0.05 -0.04 7.75 7.60 2hgq41 ALA 24 H 0.15 0.33 0.21 -0.55 8.40 8.54 2hgq41 ALA 24 HA 0.06 -0.14 0.45 -0.75 4.34 3.96 2hgq41 ALA 24 HB3 0.06 0.10 -0.02 -0.04 1.41 1.50 2hgq41 LEU 25 H 0.03 0.09 0.13 -0.55 8.37 8.06 2hgq41 LEU 25 HA 0.01 0.15 0.94 -0.75 4.35 4.69 2hgq41 LEU 25 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2hgq41 LEU 25 HB3 0.01 -0.08 0.08 -0.04 1.64 1.60 2hgq41 LEU 25 HG 0.01 0.11 0.08 -0.04 1.64 1.79 2hgq41 LEU 25 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 2hgq41 LEU 25 HD23 0.01 -0.03 0.09 -0.04 0.89 0.93 2hgq41 THR 26 H 0.01 0.13 0.14 -0.55 8.28 8.00 2hgq41 THR 26 HA 0.01 0.07 0.42 -0.75 4.39 4.14 2hgq41 THR 26 HB 0.01 -0.01 0.16 -0.04 4.32 4.43 2hgq41 THR 26 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 2hgq41 PRO 27 HA 0.00 0.19 0.79 -0.51 4.44 4.91 2hgq41 PRO 27 HB2 0.01 0.07 0.03 -0.04 2.28 2.34 2hgq41 PRO 27 HB3 0.01 0.03 0.00 -0.04 2.02 2.01 2hgq41 PRO 27 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 2hgq41 PRO 27 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 2hgq41 PRO 27 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2hgq41 PRO 27 HD3 0.01 0.15 0.13 -0.04 3.65 3.90 2hgq41 PRO 28 HA 0.01 0.01 0.60 -0.51 4.44 4.55 2hgq41 PRO 28 HB2 0.01 0.08 -0.04 -0.04 2.28 2.29 2hgq41 PRO 28 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2hgq41 PRO 28 HG2 0.01 0.03 0.17 -0.04 2.03 2.20 2hgq41 PRO 28 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 2hgq41 PRO 28 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 2hgq41 PRO 28 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 2hgq41 THR 29 H 0.01 0.11 0.18 -0.55 8.28 8.03 2hgq41 THR 29 HA 0.01 0.02 0.34 -0.75 4.39 4.00 2hgq41 THR 29 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 2hgq41 THR 29 HG23 0.01 0.00 -0.14 -0.04 1.22 1.04 2hgq41 LEU 30 H 0.01 0.16 0.19 -0.55 8.37 8.18 2hgq41 LEU 30 HA 0.02 0.16 0.68 -0.75 4.35 4.47 2hgq41 LEU 30 HB2 0.02 -0.03 -0.13 -0.04 1.64 1.45 2hgq41 LEU 30 HB3 0.02 0.00 -0.18 -0.04 1.64 1.44 2hgq41 LEU 30 HG 0.01 0.10 -1.03 -0.04 1.64 0.69 2hgq41 LEU 30 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 2hgq41 LEU 30 HD23 0.01 -0.04 -0.14 -0.04 0.89 0.69 2hgq41 VAL 31 H 0.03 0.62 0.30 -0.55 8.24 8.64 2hgq41 VAL 31 HA 0.02 0.11 0.77 -0.75 4.13 4.28 2hgq41 VAL 31 HB 0.02 0.00 0.20 -0.04 2.12 2.30 2hgq41 VAL 31 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.80 2hgq41 VAL 31 HG23 0.04 0.08 -0.11 -0.04 0.95 0.93 2hgq41 PRO 32 HA 0.02 0.64 1.14 -0.51 4.44 5.73 2hgq41 PRO 32 HB2 0.02 0.11 0.00 -0.04 2.28 2.36 2hgq41 PRO 32 HB3 0.02 -0.13 -0.08 -0.04 2.02 1.78 2hgq41 PRO 32 HG2 0.03 0.10 -0.03 -0.04 2.03 2.09 2hgq41 PRO 32 HG3 0.02 -0.04 0.02 -0.04 2.03 1.99 2hgq41 PRO 32 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 2hgq41 PRO 32 HD3 0.02 0.04 0.14 -0.04 3.65 3.81 2hgq41 CYS 33 H 0.02 1.32 0.38 -0.55 8.50 9.67 2hgq41 CYS 33 HA 0.03 0.03 0.30 -0.75 4.58 4.18 2hgq41 CYS 33 HB2 0.00 0.11 -0.22 -0.04 2.97 2.82 2hgq41 CYS 33 HB3 0.00 -0.11 -0.57 -0.04 2.97 2.26 2hgq41 PRO 34 HA 0.08 0.10 0.43 -0.51 4.44 4.54 2hgq41 PRO 34 HB2 0.16 -0.03 0.12 -0.04 2.28 2.49 2hgq41 PRO 34 HB3 0.19 0.03 0.17 -0.04 2.02 2.37 2hgq41 PRO 34 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 2hgq41 PRO 34 HG3 0.08 0.10 0.18 -0.04 2.03 2.35 2hgq41 PRO 34 HD2 0.00 -0.15 0.23 -0.04 3.68 3.73 2hgq41 PRO 34 HD3 0.11 0.24 0.23 -0.04 3.65 4.19 2hgq41 GLU 35 H 0.03 -0.13 -0.56 -0.55 8.60 7.40 2hgq41 GLU 35 HA 0.10 0.22 0.79 -0.75 4.29 4.64 2hgq41 GLU 35 HB2 0.24 0.06 -0.11 -0.04 2.09 2.23 2hgq41 GLU 35 HB3 -0.05 -0.25 0.13 -0.04 1.99 1.78 2hgq41 GLU 35 HG2 -0.13 -0.07 -0.05 -0.04 2.34 2.04 2hgq41 GLU 35 HG3 -0.01 0.08 -0.06 -0.04 2.34 2.31 2hgq41 CYS 36 H -0.05 -0.12 0.05 -0.55 8.50 7.84 2hgq41 CYS 36 HA -0.02 0.19 0.45 -0.75 4.58 4.45 2hgq41 CYS 36 HB2 -0.02 -0.08 0.21 -0.04 2.97 3.04 2hgq41 CYS 36 HB3 -0.04 0.07 0.10 -0.04 2.97 3.06 2hgq41 LYS 37 H -0.01 -0.06 0.03 -0.55 8.42 7.82 2hgq41 LYS 37 HA 0.01 0.38 0.95 -0.75 4.32 4.91 2hgq41 LYS 37 HB2 -0.00 -0.54 0.28 -0.04 1.87 1.57 2hgq41 LYS 37 HB3 0.00 0.11 0.07 -0.04 1.79 1.93 2hgq41 LYS 37 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 2hgq41 LYS 37 HG3 -0.01 0.08 -0.30 -0.04 1.46 1.20 2hgq41 LYS 37 HD2 -0.02 -0.13 0.13 -0.04 1.69 1.64 2hgq41 LYS 37 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 2hgq41 LYS 37 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 2hgq41 LYS 37 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 2hgq41 ALA 38 H -0.00 0.05 0.13 -0.55 8.40 8.03 2hgq41 ALA 38 HA 0.00 0.05 0.31 -0.75 4.34 3.95 2hgq41 ALA 38 HB3 -0.00 -0.04 0.08 -0.04 1.41 1.41 2hgq41 MET 39 H 0.01 0.03 0.13 -0.55 8.47 8.09 2hgq41 MET 39 HA 0.02 0.44 0.68 -0.75 4.52 4.90 2hgq41 MET 39 HB2 0.01 0.06 -0.02 -0.04 2.15 2.16 2hgq41 MET 39 HB3 0.01 -0.10 0.09 -0.04 2.03 1.99 2hgq41 MET 39 HG2 0.01 -0.02 -0.06 -0.04 2.63 2.52 2hgq41 MET 39 HG3 0.01 -0.09 0.02 -0.04 2.56 2.46 2hgq41 MET 39 HE3 0.02 -0.02 -0.08 -0.04 2.10 1.98 2hgq41 LYS 40 H 0.03 0.58 0.29 -0.55 8.42 8.76 2hgq41 LYS 40 HA 0.04 0.12 0.70 -0.75 4.32 4.43 2hgq41 LYS 40 HB2 0.04 -0.13 -0.20 -0.04 1.87 1.54 2hgq41 LYS 40 HB3 0.05 0.02 -0.28 -0.04 1.79 1.54 2hgq41 LYS 40 HG2 0.11 0.37 -0.24 -0.04 1.46 1.65 2hgq41 LYS 40 HG3 0.10 0.02 -0.00 -0.04 1.46 1.54 2hgq41 LYS 40 HD2 0.10 -0.18 0.02 -0.04 1.69 1.59 2hgq41 LYS 40 HD3 0.11 -0.02 -0.14 -0.04 1.68 1.59 2hgq41 LYS 40 HE2 0.28 0.18 0.12 -0.04 2.99 3.54 2hgq41 LYS 40 HE3 0.38 0.13 0.19 -0.04 2.99 3.65 2hgq41 PRO 41 HA 0.04 0.14 0.64 -0.51 4.44 4.75 2hgq41 PRO 41 HB2 0.05 -0.03 -0.05 -0.04 2.28 2.21 2hgq41 PRO 41 HB3 0.04 0.10 0.06 -0.04 2.02 2.18 2hgq41 PRO 41 HG2 0.09 0.03 -0.17 -0.04 2.03 1.94 2hgq41 PRO 41 HG3 0.05 0.00 -0.02 -0.04 2.03 2.02 2hgq41 PRO 41 HD2 0.06 0.09 0.15 -0.04 3.68 3.93 2hgq41 PRO 41 HD3 0.04 0.12 0.00 -0.04 3.65 3.77 2hgq41 PRO 42 HA 0.03 0.04 0.21 -0.51 4.44 4.21 2hgq41 PRO 42 HB2 -0.11 -0.26 0.19 -0.04 2.28 2.06 2hgq41 PRO 42 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 2hgq41 PRO 42 HG2 0.01 0.06 -0.11 -0.04 2.03 1.94 2hgq41 PRO 42 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 2hgq41 PRO 42 HD2 0.02 0.12 0.09 -0.04 3.68 3.88 2hgq41 PRO 42 HD3 0.01 0.09 0.10 -0.04 3.65 3.81 2hgq41 HIS 43 H -0.02 0.04 0.05 -0.55 8.41 7.94 2hgq41 HIS 43 HA -0.00 0.11 0.55 -0.75 4.63 4.53 2hgq41 HIS 43 HB2 -0.07 0.01 0.05 -0.04 3.26 3.20 2hgq41 HIS 43 HB3 -0.07 -0.03 0.10 -0.04 3.20 3.15 2hgq41 HIS 43 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.91 2hgq41 HIS 43 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 2hgq41 THR 44 H 0.32 0.42 0.41 -0.55 8.28 8.89 2hgq41 THR 44 HA 0.15 0.01 0.52 -0.75 4.39 4.32 2hgq41 THR 44 HB 0.07 0.06 0.11 -0.04 4.32 4.52 2hgq41 THR 44 HG23 0.08 0.02 -0.10 -0.04 1.22 1.18 2hgq41 VAL 45 H 0.06 0.16 0.15 -0.55 8.24 8.06 2hgq41 VAL 45 HA -0.09 0.10 0.83 -0.75 4.13 4.22 2hgq41 VAL 45 HB -0.08 -0.28 0.12 -0.04 2.12 1.84 2hgq41 VAL 45 HG13 -0.17 0.04 -0.36 -0.04 0.97 0.44 2hgq41 VAL 45 HG23 0.02 0.04 -0.13 -0.04 0.95 0.84 2hgq41 CYS 46 H -0.06 0.12 0.23 -0.55 8.50 8.25 2hgq41 CYS 46 HA -0.01 0.16 0.45 -0.75 4.58 4.42 2hgq41 CYS 46 HB2 -0.01 0.03 0.04 -0.04 2.97 2.99 2hgq41 CYS 46 HB3 -0.00 0.31 -0.02 -0.04 2.97 3.21 2hgq41 PRO 47 HA -0.03 0.06 0.27 -0.51 4.44 4.23 2hgq41 PRO 47 HB2 -0.02 0.02 0.23 -0.04 2.28 2.46 2hgq41 PRO 47 HB3 -0.02 0.03 0.15 -0.04 2.02 2.14 2hgq41 PRO 47 HG2 -0.02 0.02 -0.02 -0.04 2.03 1.97 2hgq41 PRO 47 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2hgq41 PRO 47 HD2 -0.01 0.15 0.18 -0.04 3.68 3.96 2hgq41 PRO 47 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 2hgq41 GLU 48 H -0.06 1.00 -0.10 -0.55 8.60 8.90 2hgq41 GLU 48 HA -0.06 0.10 0.61 -0.75 4.29 4.19 2hgq41 GLU 48 HB2 -0.05 -0.29 0.09 -0.04 2.09 1.80 2hgq41 GLU 48 HB3 -0.05 0.02 0.11 -0.04 1.99 2.03 2hgq41 GLU 48 HG2 -0.03 -0.04 -0.08 -0.04 2.34 2.15 2hgq41 GLU 48 HG3 -0.03 0.26 -0.14 -0.04 2.34 2.39 2hgq41 CYS 49 H -0.08 0.03 0.09 -0.55 8.50 7.99 2hgq41 CYS 49 HA -0.24 0.10 0.40 -0.75 4.58 4.08 2hgq41 CYS 49 HB2 -0.13 0.06 0.17 -0.04 2.97 3.03 2hgq41 CYS 49 HB3 -0.14 -0.00 0.19 -0.04 2.97 2.97 2hgq41 GLY 50 H -0.12 -0.02 0.12 -0.55 8.43 7.87 2hgq41 GLY 50 HA2 -0.09 -0.39 0.53 -0.51 4.01 3.55 2hgq41 GLY 50 HA3 -0.09 0.30 0.47 -0.51 4.01 4.18 2hgq41 TYR 51 H -0.20 0.16 0.09 -0.55 8.29 7.79 2hgq41 TYR 51 HA -0.37 0.14 0.18 -0.75 4.56 3.75 2hgq41 TYR 51 HB2 -0.07 -0.15 -0.37 -0.04 3.06 2.43 2hgq41 TYR 51 HB3 -0.10 0.42 -0.34 -0.04 2.98 2.91 2hgq41 TYR 51 HD2 -0.12 -0.18 -0.32 -0.04 7.15 6.49 2hgq41 TYR 51 HE2 -0.03 0.06 -0.12 -0.04 6.85 6.72 2hgq41 TYR 52 H -0.21 -0.55 0.12 -0.55 8.29 7.10 2hgq41 TYR 52 HA -0.21 0.15 0.47 -0.75 4.56 4.22 2hgq41 TYR 52 HB2 -0.09 0.02 -0.12 -0.04 3.06 2.83 2hgq41 TYR 52 HB3 -0.07 0.04 0.07 -0.04 2.98 2.99 2hgq41 TYR 52 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 2hgq41 TYR 52 HE2 0.04 0.04 -0.09 -0.04 6.85 6.79 2hgq41 ALA 53 H -0.16 -0.24 0.01 -0.55 8.40 7.46 2hgq41 ALA 53 HA -0.29 0.12 0.49 -0.75 4.34 3.90 2hgq41 ALA 53 HB3 -0.04 0.05 0.04 -0.04 1.41 1.42 2hgq41 GLY 54 H -0.07 0.08 -0.01 -0.55 8.43 7.88 2hgq41 GLY 54 HA2 0.19 -0.01 0.38 -0.51 4.01 4.05 2hgq41 GLY 54 HA3 0.09 0.27 0.92 -0.51 4.01 4.78 2hgq41 ARG 55 H 0.37 0.08 0.14 -0.55 8.46 8.51 2hgq41 ARG 55 HA 0.05 0.29 0.28 -0.75 4.34 4.20 2hgq41 ARG 55 HB2 -0.08 -0.17 0.20 -0.04 1.90 1.82 2hgq41 ARG 55 HB3 -0.17 0.46 0.31 -0.04 1.80 2.36 2hgq41 ARG 55 HG2 -0.38 0.07 0.13 -0.04 1.67 1.44 2hgq41 ARG 55 HG3 -1.15 -0.08 0.01 -0.04 1.67 0.41 2hgq41 ARG 55 HD2 -0.26 0.02 0.05 -0.04 3.22 2.99 2hgq41 ARG 55 HD3 0.17 -0.25 0.16 -0.04 3.22 3.26 2hgq41 LYS 56 H 0.04 -0.03 -0.17 -0.55 8.42 7.70 2hgq41 LYS 56 HA 0.01 -0.06 0.27 -0.75 4.32 3.79 2hgq41 LYS 56 HB2 0.02 -0.08 0.16 -0.04 1.87 1.92 2hgq41 LYS 56 HB3 0.04 -0.04 -0.11 -0.04 1.79 1.65 2hgq41 LYS 56 HG2 0.04 0.71 -0.14 -0.04 1.46 2.04 2hgq41 LYS 56 HG3 0.02 -0.13 -0.02 -0.04 1.46 1.30 2hgq41 LYS 56 HD2 0.05 0.06 -0.04 -0.04 1.69 1.72 2hgq41 LYS 56 HD3 0.05 -0.07 -0.03 -0.04 1.68 1.59 2hgq41 LYS 56 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 2hgq41 LYS 56 HE3 0.02 -0.04 0.02 -0.04 2.99 2.96 2hgq41 VAL 57 H -0.03 -0.03 -1.02 -0.55 8.24 6.61 2hgq41 VAL 57 HA -0.02 0.06 0.79 -0.75 4.13 4.21 2hgq41 VAL 57 HB -0.02 -0.17 -0.05 -0.04 2.12 1.84 2hgq41 VAL 57 HG13 0.00 0.02 -0.21 -0.04 0.97 0.74 2hgq41 VAL 57 HG23 -0.04 0.14 0.11 -0.04 0.95 1.11 2hgq41 LEU 58 H -0.02 0.06 0.05 -0.55 8.37 7.91 2hgq41 LEU 58 HA -0.03 -0.09 0.26 -0.75 4.35 3.74 2hgq41 LEU 58 HB2 -0.05 -0.07 -0.19 -0.04 1.64 1.28 2hgq41 LEU 58 HB3 -0.06 0.39 0.45 -0.04 1.64 2.37 2hgq41 LEU 58 HG -0.05 -0.04 -1.56 -0.04 1.64 -0.05 2hgq41 LEU 58 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 2hgq41 LEU 58 HD23 -0.03 -0.54 0.10 -0.04 0.89 0.39 2hgq41 GLU 59 H -0.03 0.06 0.04 -0.55 8.60 8.13 2hgq41 GLU 59 HA -0.02 -0.09 0.40 -0.75 4.29 3.82 2hgq41 GLU 59 HB2 -0.04 0.02 -0.39 -0.04 2.09 1.64 2hgq41 GLU 59 HB3 -0.03 0.13 0.06 -0.04 1.99 2.11 2hgq41 GLU 59 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.23 2hgq41 GLU 59 HG3 -0.02 -0.10 0.05 -0.04 2.34 2.23 2hgq41 VAL 60 H -0.01 0.05 0.03 -0.55 8.24 7.76 2hgq41 VAL 60 HA -0.01 0.14 0.19 -0.75 4.13 3.69 2hgq41 VAL 60 HB -0.01 0.26 -0.11 -0.04 2.12 2.22 2hgq41 VAL 60 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 2hgq41 VAL 60 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93