============================================================================= 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 3 0.900 -71.466 -65.128 1.263 -99.200 -91.000 HIS 21 0.900 -64.118 -92.444 -9.089 -99.200 -91.000 HIS 22 0.900 -59.740 -89.951 -3.514 -99.200 -91.000 HIS 42 0.900 -40.060 -96.322 -23.370 -99.200 -91.000 TYR 50 0.840 -29.114 -98.365 -22.369 -99.200 -91.000 TYR 51 0.840 -27.490-101.054 -26.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kiy51 ALA 2 HA 0.01 -0.03 0.15 -0.75 4.34 3.71 3kiy51 ALA 2 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 3kiy51 LYS 3 H 0.02 0.22 0.07 -0.55 8.42 8.18 3kiy51 LYS 3 HA 0.01 0.13 0.75 -0.75 4.32 4.46 3kiy51 LYS 3 HB2 0.05 -0.23 0.15 -0.04 1.87 1.79 3kiy51 LYS 3 HB3 0.02 0.06 -0.23 -0.04 1.79 1.60 3kiy51 LYS 3 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.33 3kiy51 LYS 3 HG3 0.04 0.22 -0.44 -0.04 1.46 1.24 3kiy51 LYS 3 HD2 0.05 -0.12 -0.02 -0.04 1.69 1.56 3kiy51 LYS 3 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.56 3kiy51 LYS 3 HE2 0.02 -0.10 -0.04 -0.04 2.99 2.83 3kiy51 LYS 3 HE3 0.02 0.54 0.03 -0.04 2.99 3.54 3kiy51 HIS 4 H 0.12 0.08 0.10 -0.55 8.41 8.17 3kiy51 HIS 4 HA 0.00 0.05 0.40 -0.75 4.63 4.32 3kiy51 HIS 4 HB2 0.00 -0.04 0.18 -0.04 3.26 3.37 3kiy51 HIS 4 HB3 0.00 0.06 0.21 -0.04 3.20 3.43 3kiy51 HIS 4 HD2 0.00 0.03 0.01 -0.04 6.97 6.96 3kiy51 HIS 4 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 3kiy51 PRO 5 HA -0.02 0.03 0.44 -0.51 4.44 4.39 3kiy51 PRO 5 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 3kiy51 PRO 5 HB3 -0.02 0.01 0.05 -0.04 2.02 2.01 3kiy51 PRO 5 HG2 -0.01 0.03 0.06 -0.04 2.03 2.06 3kiy51 PRO 5 HG3 -0.09 0.03 0.05 -0.04 2.03 1.98 3kiy51 PRO 5 HD2 0.06 0.09 0.15 -0.04 3.68 3.93 3kiy51 PRO 5 HD3 0.09 0.04 0.19 -0.04 3.65 3.93 3kiy51 VAL 6 H 0.00 0.16 0.17 -0.55 8.24 8.03 3kiy51 VAL 6 HA 0.01 0.16 0.70 -0.75 4.13 4.25 3kiy51 VAL 6 HB 0.02 -0.05 -0.00 -0.04 2.12 2.05 3kiy51 VAL 6 HG13 0.01 0.01 -0.17 -0.04 0.97 0.77 3kiy51 VAL 6 HG23 0.03 0.04 -0.30 -0.04 0.95 0.68 3kiy51 PRO 7 HA 0.00 -0.05 0.46 -0.51 4.44 4.34 3kiy51 PRO 7 HB2 0.00 0.07 -0.00 -0.04 2.28 2.31 3kiy51 PRO 7 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 3kiy51 PRO 7 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 3kiy51 PRO 7 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 3kiy51 PRO 7 HD2 0.01 0.15 0.19 -0.04 3.68 3.99 3kiy51 PRO 7 HD3 0.01 0.13 0.12 -0.04 3.65 3.86 3kiy51 LYS 8 H 0.00 0.09 0.24 -0.55 8.42 8.19 3kiy51 LYS 8 HA 0.00 0.13 0.45 -0.75 4.32 4.15 3kiy51 LYS 8 HB2 -0.00 0.03 0.18 -0.04 1.87 2.04 3kiy51 LYS 8 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 3kiy51 LYS 8 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 3kiy51 LYS 8 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 3kiy51 LYS 8 HD2 0.00 0.05 0.07 -0.04 1.69 1.78 3kiy51 LYS 8 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 3kiy51 LYS 8 HE2 0.00 -0.02 0.03 -0.04 2.99 2.95 3kiy51 LYS 8 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 3kiy51 LYS 9 H 0.00 0.11 -0.18 -0.55 8.42 7.80 3kiy51 LYS 9 HA 0.00 0.17 0.66 -0.75 4.32 4.40 3kiy51 LYS 9 HB2 0.00 -0.08 -0.11 -0.04 1.87 1.65 3kiy51 LYS 9 HB3 -0.00 0.07 -0.05 -0.04 1.79 1.77 3kiy51 LYS 9 HG2 0.00 0.07 -0.45 -0.04 1.46 1.04 3kiy51 LYS 9 HG3 -0.00 -0.05 -0.08 -0.04 1.46 1.29 3kiy51 LYS 9 HD2 0.00 -0.06 0.06 -0.04 1.69 1.65 3kiy51 LYS 9 HD3 0.00 0.11 0.20 -0.04 1.68 1.95 3kiy51 LYS 9 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 3kiy51 LYS 9 HE3 0.00 -0.05 0.01 -0.04 2.99 2.90 3kiy51 LYS 10 H 0.00 0.13 0.08 -0.55 8.42 8.08 3kiy51 LYS 10 HA 0.00 0.07 0.42 -0.75 4.32 4.06 3kiy51 LYS 10 HB2 0.00 0.04 0.09 -0.04 1.87 1.95 3kiy51 LYS 10 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.79 3kiy51 LYS 10 HG2 -0.00 0.08 -0.32 -0.04 1.46 1.18 3kiy51 LYS 10 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.43 3kiy51 LYS 10 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 3kiy51 LYS 10 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.53 3kiy51 LYS 10 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 3kiy51 LYS 10 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 3kiy51 THR 11 H -0.00 0.14 0.16 -0.55 8.28 8.03 3kiy51 THR 11 HA -0.00 0.02 0.47 -0.75 4.39 4.13 3kiy51 THR 11 HB -0.01 0.03 -0.05 -0.04 4.32 4.26 3kiy51 THR 11 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 3kiy51 SER 12 H -0.00 0.11 0.18 -0.55 8.46 8.20 3kiy51 SER 12 HA -0.01 0.11 0.35 -0.75 4.49 4.19 3kiy51 SER 12 HB2 -0.01 -0.07 0.12 -0.04 3.95 3.95 3kiy51 SER 12 HB3 -0.00 0.14 0.16 -0.04 3.93 4.19 3kiy51 LYS 13 H -0.01 0.17 0.18 -0.55 8.42 8.20 3kiy51 LYS 13 HA -0.01 0.15 0.39 -0.75 4.32 4.09 3kiy51 LYS 13 HB2 -0.01 -0.06 0.16 -0.04 1.87 1.91 3kiy51 LYS 13 HB3 -0.01 0.05 0.02 -0.04 1.79 1.80 3kiy51 LYS 13 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 3kiy51 LYS 13 HG3 -0.01 0.05 0.08 -0.04 1.46 1.54 3kiy51 LYS 13 HD2 -0.01 -0.07 0.11 -0.04 1.69 1.68 3kiy51 LYS 13 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 3kiy51 LYS 13 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 3kiy51 LYS 13 HE3 -0.01 0.02 0.02 -0.04 2.99 2.99 3kiy51 ALA 14 H -0.01 0.05 -0.14 -0.55 8.40 7.75 3kiy51 ALA 14 HA -0.02 0.09 0.30 -0.75 4.34 3.96 3kiy51 ALA 14 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3kiy51 ARG 15 H -0.01 0.05 -0.21 -0.55 8.46 7.74 3kiy51 ARG 15 HA -0.01 0.07 0.36 -0.75 4.34 4.00 3kiy51 ARG 15 HB2 -0.00 -0.05 0.07 -0.04 1.90 1.88 3kiy51 ARG 15 HB3 -0.01 0.03 -0.01 -0.04 1.80 1.78 3kiy51 ARG 15 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.64 3kiy51 ARG 15 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 3kiy51 ARG 15 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3kiy51 ARG 15 HD3 0.00 0.03 -0.02 -0.04 3.22 3.20 3kiy51 ARG 16 H -0.02 0.52 -0.38 -0.55 8.46 8.04 3kiy51 ARG 16 HA -0.02 0.01 0.37 -0.75 4.34 3.94 3kiy51 ARG 16 HB2 -0.02 0.00 0.04 -0.04 1.90 1.88 3kiy51 ARG 16 HB3 -0.02 0.08 0.21 -0.04 1.80 2.03 3kiy51 ARG 16 HG2 -0.04 -0.00 -0.28 -0.04 1.67 1.31 3kiy51 ARG 16 HG3 -0.05 -0.03 -0.19 -0.04 1.67 1.36 3kiy51 ARG 16 HD2 -0.03 -0.00 -0.05 -0.04 3.22 3.10 3kiy51 ARG 16 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 3kiy51 ASP 17 H -0.04 0.67 0.05 -0.55 8.40 8.53 3kiy51 ASP 17 HA -0.08 0.05 0.45 -0.75 4.63 4.29 3kiy51 ASP 17 HB2 -0.04 0.06 0.06 -0.04 2.71 2.75 3kiy51 ASP 17 HB3 -0.05 -0.01 0.01 -0.04 2.70 2.61 3kiy51 ALA 18 H -0.04 0.57 -0.18 -0.55 8.40 8.21 3kiy51 ALA 18 HA -0.05 0.00 0.37 -0.75 4.34 3.91 3kiy51 ALA 18 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 3kiy51 ARG 19 H -0.04 0.48 -0.44 -0.55 8.46 7.91 3kiy51 ARG 19 HA 0.04 -0.01 0.46 -0.75 4.34 4.07 3kiy51 ARG 19 HB2 0.00 0.00 0.16 -0.04 1.90 2.02 3kiy51 ARG 19 HB3 -0.05 0.32 0.19 -0.04 1.80 2.22 3kiy51 ARG 19 HG2 0.08 -0.03 -0.06 -0.04 1.67 1.61 3kiy51 ARG 19 HG3 0.05 -0.06 0.06 -0.04 1.67 1.68 3kiy51 ARG 19 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 3kiy51 ARG 19 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 3kiy51 ARG 20 H -0.14 0.31 -0.35 -0.55 8.46 7.73 3kiy51 ARG 20 HA -0.64 0.07 0.56 -0.75 4.34 3.58 3kiy51 ARG 20 HB2 -0.20 0.11 0.15 -0.04 1.90 1.92 3kiy51 ARG 20 HB3 -0.39 -0.06 0.15 -0.04 1.80 1.46 3kiy51 ARG 20 HG2 -0.81 -0.02 -0.02 -0.04 1.67 0.78 3kiy51 ARG 20 HG3 -0.27 0.18 0.04 -0.04 1.67 1.58 3kiy51 ARG 20 HD2 -0.13 -0.05 -0.05 -0.04 3.22 2.95 3kiy51 ARG 20 HD3 -0.17 -0.02 -0.01 -0.04 3.22 2.98 3kiy51 SER 21 H -0.10 0.40 -0.69 -0.55 8.46 7.52 3kiy51 SER 21 HA -0.11 0.01 0.34 -0.75 4.49 3.97 3kiy51 SER 21 HB2 -0.26 -0.07 0.07 -0.04 3.95 3.64 3kiy51 SER 21 HB3 -0.17 0.14 0.17 -0.04 3.93 4.03 3kiy51 HIS 22 H -0.07 0.22 -0.23 -0.55 8.41 7.79 3kiy51 HIS 22 HA 0.05 0.10 0.50 -0.75 4.63 4.52 3kiy51 HIS 22 HB2 0.10 0.05 0.03 -0.04 3.26 3.40 3kiy51 HIS 22 HB3 0.03 0.00 0.14 -0.04 3.20 3.33 3kiy51 HIS 22 HD2 0.02 0.02 -0.01 -0.04 6.97 6.95 3kiy51 HIS 22 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 3kiy51 HIS 23 H 0.26 0.50 -0.57 -0.55 8.41 8.06 3kiy51 HIS 23 HA 0.04 0.08 0.45 -0.75 4.63 4.45 3kiy51 HIS 23 HB2 0.00 0.24 0.12 -0.04 3.26 3.59 3kiy51 HIS 23 HB3 0.01 -0.07 0.08 -0.04 3.20 3.18 3kiy51 HIS 23 HD2 0.01 -0.03 0.01 -0.04 6.97 6.92 3kiy51 HIS 23 HE1 0.04 0.03 -0.06 -0.04 7.75 7.72 3kiy51 ALA 24 H 0.07 0.16 -0.34 -0.55 8.40 7.75 3kiy51 ALA 24 HA 0.04 -0.06 0.34 -0.75 4.34 3.91 3kiy51 ALA 24 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3kiy51 LEU 25 H 0.02 0.05 0.19 -0.55 8.37 8.08 3kiy51 LEU 25 HA 0.01 0.19 0.85 -0.75 4.35 4.65 3kiy51 LEU 25 HB2 0.02 -0.05 0.12 -0.04 1.64 1.68 3kiy51 LEU 25 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.52 3kiy51 LEU 25 HG 0.01 0.06 0.03 -0.04 1.64 1.69 3kiy51 LEU 25 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 3kiy51 LEU 25 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89 3kiy51 THR 26 H 0.00 0.14 0.12 -0.55 8.28 7.99 3kiy51 THR 26 HA 0.01 0.21 0.86 -0.75 4.39 4.71 3kiy51 THR 26 HB 0.01 -0.01 -0.00 -0.04 4.32 4.27 3kiy51 THR 26 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.20 3kiy51 PRO 27 HA 0.00 0.04 0.40 -0.51 4.44 4.37 3kiy51 PRO 27 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 3kiy51 PRO 27 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 3kiy51 PRO 27 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 3kiy51 PRO 27 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 3kiy51 PRO 27 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 3kiy51 PRO 27 HD3 0.01 0.25 0.31 -0.04 3.65 4.17 3kiy51 PRO 28 HA 0.00 0.05 0.42 -0.51 4.44 4.40 3kiy51 PRO 28 HB2 0.00 0.06 -0.07 -0.04 2.28 2.23 3kiy51 PRO 28 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 3kiy51 PRO 28 HG2 0.00 0.01 -0.05 -0.04 2.03 1.95 3kiy51 PRO 28 HG3 0.00 0.01 0.02 -0.04 2.03 2.03 3kiy51 PRO 28 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 3kiy51 PRO 28 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 3kiy51 THR 29 H 0.00 0.12 0.16 -0.55 8.28 8.01 3kiy51 THR 29 HA 0.01 0.13 0.77 -0.75 4.39 4.55 3kiy51 THR 29 HB 0.01 0.00 0.06 -0.04 4.32 4.35 3kiy51 THR 29 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 3kiy51 LEU 30 H 0.01 0.21 0.13 -0.55 8.37 8.17 3kiy51 LEU 30 HA 0.00 0.26 0.97 -0.75 4.35 4.83 3kiy51 LEU 30 HB2 0.00 -0.03 -0.07 -0.04 1.64 1.50 3kiy51 LEU 30 HB3 -0.00 0.01 -0.19 -0.04 1.64 1.42 3kiy51 LEU 30 HG 0.00 -0.07 -0.79 -0.04 1.64 0.74 3kiy51 LEU 30 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 3kiy51 LEU 30 HD23 -0.00 0.05 -0.38 -0.04 0.89 0.52 3kiy51 VAL 31 H -0.00 0.78 0.31 -0.55 8.24 8.77 3kiy51 VAL 31 HA -0.00 0.15 0.93 -0.75 4.13 4.45 3kiy51 VAL 31 HB -0.01 0.06 0.09 -0.04 2.12 2.22 3kiy51 VAL 31 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 3kiy51 VAL 31 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.79 3kiy51 PRO 32 HA -0.01 0.17 0.60 -0.51 4.44 4.68 3kiy51 PRO 32 HB2 -0.01 -0.03 -0.04 -0.04 2.28 2.16 3kiy51 PRO 32 HB3 -0.01 0.10 0.08 -0.04 2.02 2.16 3kiy51 PRO 32 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 3kiy51 PRO 32 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 3kiy51 PRO 32 HD2 -0.01 0.07 0.21 -0.04 3.68 3.90 3kiy51 PRO 32 HD3 -0.00 0.13 0.22 -0.04 3.65 3.95 3kiy51 CYS 33 H -0.01 0.51 0.12 -0.55 8.50 8.57 3kiy51 CYS 33 HA -0.03 0.09 0.59 -0.75 4.58 4.49 3kiy51 CYS 33 HB2 -0.02 0.06 0.01 -0.04 2.97 2.99 3kiy51 CYS 33 HB3 -0.01 0.06 -0.04 -0.04 2.97 2.94 3kiy51 PRO 34 HA -0.02 0.05 0.40 -0.51 4.44 4.36 3kiy51 PRO 34 HB2 -0.05 -0.03 0.21 -0.04 2.28 2.38 3kiy51 PRO 34 HB3 -0.02 0.02 0.11 -0.04 2.02 2.08 3kiy51 PRO 34 HG2 -0.01 0.00 -0.01 -0.04 2.03 1.97 3kiy51 PRO 34 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.04 3kiy51 PRO 34 HD2 -0.03 0.08 0.17 -0.04 3.68 3.86 3kiy51 PRO 34 HD3 -0.03 0.25 0.20 -0.04 3.65 4.03 3kiy51 GLU 35 H -0.02 0.96 -0.83 -0.55 8.60 8.16 3kiy51 GLU 35 HA -0.04 -0.06 0.34 -0.75 4.29 3.78 3kiy51 GLU 35 HB2 -0.03 -0.05 -0.45 -0.04 2.09 1.52 3kiy51 GLU 35 HB3 -0.02 0.01 0.14 -0.04 1.99 2.08 3kiy51 GLU 35 HG2 -0.12 0.29 0.31 -0.04 2.34 2.78 3kiy51 GLU 35 HG3 -0.16 -0.08 -0.00 -0.04 2.34 2.06 3kiy51 CYS 36 H -0.02 0.09 0.07 -0.55 8.50 8.10 3kiy51 CYS 36 HA -0.01 -0.06 0.35 -0.75 4.58 4.11 3kiy51 CYS 36 HB2 -0.00 -0.18 0.16 -0.04 2.97 2.91 3kiy51 CYS 36 HB3 -0.00 0.08 0.21 -0.04 2.97 3.22 3kiy51 LYS 37 H -0.01 0.09 0.16 -0.55 8.42 8.11 3kiy51 LYS 37 HA -0.01 0.12 0.51 -0.75 4.32 4.19 3kiy51 LYS 37 HB2 -0.00 0.03 0.03 -0.04 1.87 1.88 3kiy51 LYS 37 HB3 -0.00 0.00 0.12 -0.04 1.79 1.87 3kiy51 LYS 37 HG2 -0.00 -0.08 0.19 -0.04 1.46 1.52 3kiy51 LYS 37 HG3 -0.00 0.01 0.03 -0.04 1.46 1.47 3kiy51 LYS 37 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 3kiy51 LYS 37 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 3kiy51 LYS 37 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 3kiy51 LYS 37 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 3kiy51 ALA 38 H -0.00 -0.06 -0.19 -0.55 8.40 7.61 3kiy51 ALA 38 HA -0.00 -0.10 0.31 -0.75 4.34 3.79 3kiy51 ALA 38 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 3kiy51 MET 39 H -0.00 0.02 0.14 -0.55 8.47 8.08 3kiy51 MET 39 HA -0.01 0.21 0.72 -0.75 4.52 4.68 3kiy51 MET 39 HB2 -0.00 -0.08 0.12 -0.04 2.15 2.14 3kiy51 MET 39 HB3 -0.00 0.02 -0.11 -0.04 2.03 1.90 3kiy51 MET 39 HG2 -0.00 0.02 -0.05 -0.04 2.63 2.56 3kiy51 MET 39 HG3 -0.00 -0.04 -0.05 -0.04 2.56 2.42 3kiy51 MET 39 HE3 -0.00 -0.00 -0.15 -0.04 2.10 1.91 3kiy51 LYS 40 H -0.01 0.71 0.31 -0.55 8.42 8.87 3kiy51 LYS 40 HA -0.01 0.12 0.74 -0.75 4.32 4.41 3kiy51 LYS 40 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 3kiy51 LYS 40 HB3 -0.02 -0.03 -0.31 -0.04 1.79 1.39 3kiy51 LYS 40 HG2 -0.04 -0.00 -0.12 -0.04 1.46 1.26 3kiy51 LYS 40 HG3 -0.04 0.14 -0.26 -0.04 1.46 1.25 3kiy51 LYS 40 HD2 -0.09 -0.09 -0.02 -0.04 1.69 1.45 3kiy51 LYS 40 HD3 -0.06 0.12 -0.07 -0.04 1.68 1.63 3kiy51 LYS 40 HE2 -0.02 -0.04 -0.19 -0.04 2.99 2.70 3kiy51 LYS 40 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.81 3kiy51 PRO 41 HA 0.01 0.33 0.72 -0.51 4.44 4.99 3kiy51 PRO 41 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 3kiy51 PRO 41 HB3 0.00 -0.01 0.14 -0.04 2.02 2.11 3kiy51 PRO 41 HG2 -0.01 0.01 0.03 -0.04 2.03 2.03 3kiy51 PRO 41 HG3 -0.00 -0.00 0.05 -0.04 2.03 2.03 3kiy51 PRO 41 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 3kiy51 PRO 41 HD3 -0.00 0.09 0.12 -0.04 3.65 3.82 3kiy51 PRO 42 HA -0.02 0.01 0.46 -0.51 4.44 4.38 3kiy51 PRO 42 HB2 0.34 -0.00 -0.03 -0.04 2.28 2.54 3kiy51 PRO 42 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 3kiy51 PRO 42 HG2 0.11 0.01 0.06 -0.04 2.03 2.17 3kiy51 PRO 42 HG3 0.07 0.00 -0.01 -0.04 2.03 2.05 3kiy51 PRO 42 HD2 0.03 0.25 0.27 -0.04 3.68 4.19 3kiy51 PRO 42 HD3 0.02 0.06 0.05 -0.04 3.65 3.74 3kiy51 HIS 43 H -0.21 0.11 0.13 -0.55 8.41 7.89 3kiy51 HIS 43 HA -0.05 -0.03 0.28 -0.75 4.63 4.07 3kiy51 HIS 43 HB2 -0.02 0.26 0.19 -0.04 3.26 3.64 3kiy51 HIS 43 HB3 -0.02 -0.05 0.19 -0.04 3.20 3.27 3kiy51 HIS 43 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 3kiy51 HIS 43 HE1 -0.00 0.00 -0.05 -0.04 7.75 7.65 3kiy51 THR 44 H -0.07 0.22 -0.15 -0.55 8.28 7.73 3kiy51 THR 44 HA -0.03 0.10 0.91 -0.75 4.39 4.61 3kiy51 THR 44 HB -0.03 -0.02 -0.17 -0.04 4.32 4.06 3kiy51 THR 44 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.12 3kiy51 VAL 45 H -0.09 0.11 0.06 -0.55 8.24 7.77 3kiy51 VAL 45 HA -0.32 0.03 0.42 -0.75 4.13 3.51 3kiy51 VAL 45 HB -0.02 -0.03 0.14 -0.04 2.12 2.16 3kiy51 VAL 45 HG13 0.07 0.02 -0.23 -0.04 0.97 0.79 3kiy51 VAL 45 HG23 -0.10 -0.01 -0.01 -0.04 0.95 0.79 3kiy51 CYS 46 H -0.06 0.20 0.07 -0.55 8.50 8.16 3kiy51 CYS 46 HA -0.01 0.29 1.18 -0.75 4.58 5.28 3kiy51 CYS 46 HB2 -0.03 0.06 -0.24 -0.04 2.97 2.73 3kiy51 CYS 46 HB3 -0.02 0.05 -0.07 -0.04 2.97 2.88 3kiy51 PRO 47 HA 0.02 -0.04 0.31 -0.51 4.44 4.21 3kiy51 PRO 47 HB2 0.01 0.02 -0.03 -0.04 2.28 2.25 3kiy51 PRO 47 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 3kiy51 PRO 47 HG2 0.00 -0.06 0.00 -0.04 2.03 1.93 3kiy51 PRO 47 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 3kiy51 PRO 47 HD2 -0.00 0.18 0.19 -0.04 3.68 4.01 3kiy51 PRO 47 HD3 0.01 0.14 0.15 -0.04 3.65 3.90 3kiy51 GLU 48 H 0.01 0.13 -0.23 -0.55 8.60 7.97 3kiy51 GLU 48 HA 0.01 -0.00 0.56 -0.75 4.29 4.10 3kiy51 GLU 48 HB2 0.00 0.07 0.11 -0.04 2.09 2.23 3kiy51 GLU 48 HB3 0.00 -0.05 0.11 -0.04 1.99 2.01 3kiy51 GLU 48 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 3kiy51 GLU 48 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 3kiy51 CYS 49 H 0.02 0.26 0.46 -0.55 8.50 8.69 3kiy51 CYS 49 HA 0.01 -0.11 0.31 -0.75 4.58 4.05 3kiy51 CYS 49 HB2 0.01 0.01 0.30 -0.04 2.97 3.25 3kiy51 CYS 49 HB3 0.01 -0.21 0.13 -0.04 2.97 2.86 3kiy51 GLY 50 H 0.03 0.32 0.19 -0.55 8.43 8.42 3kiy51 GLY 50 HA2 0.06 -0.11 0.28 -0.51 4.01 3.72 3kiy51 GLY 50 HA3 0.05 -0.07 0.36 -0.51 4.01 3.83 3kiy51 TYR 51 H 0.06 0.19 0.24 -0.55 8.29 8.22 3kiy51 TYR 51 HA -0.03 0.19 0.29 -0.75 4.56 4.24 3kiy51 TYR 51 HB2 0.01 0.38 0.57 -0.04 3.06 3.98 3kiy51 TYR 51 HB3 0.04 -0.12 -0.19 -0.04 2.98 2.66 3kiy51 TYR 51 HD2 0.00 0.11 -0.02 -0.04 7.15 7.20 3kiy51 TYR 51 HE2 0.01 0.05 -0.02 -0.04 6.85 6.86 3kiy51 TYR 52 H -2.91 0.18 0.08 -0.55 8.29 5.09 3kiy51 TYR 52 HA -0.43 0.09 0.36 -0.75 4.56 3.82 3kiy51 TYR 52 HB2 -2.09 -0.02 0.11 -0.04 3.06 1.02 3kiy51 TYR 52 HB3 -0.48 -0.00 0.07 -0.04 2.98 2.53 3kiy51 TYR 52 HD2 -0.06 0.01 0.08 -0.04 7.15 7.14 3kiy51 TYR 52 HE2 -0.00 -0.01 0.03 -0.04 6.85 6.83 3kiy51 ALA 53 H -0.11 0.19 -1.49 -0.55 8.40 6.44 3kiy51 ALA 53 HA -0.02 0.08 0.34 -0.75 4.34 3.98 3kiy51 ALA 53 HB3 -0.01 0.06 0.00 -0.04 1.41 1.42 3kiy51 GLY 54 H 0.02 0.18 0.04 -0.55 8.43 8.12 3kiy51 GLY 54 HA2 0.02 0.12 0.87 -0.51 4.01 4.51 3kiy51 GLY 54 HA3 0.02 0.05 0.22 -0.51 4.01 3.79 3kiy51 ARG 55 H 0.03 0.10 0.01 -0.55 8.46 8.05 3kiy51 ARG 55 HA 0.03 0.14 0.53 -0.75 4.34 4.29 3kiy51 ARG 55 HB2 0.05 -0.17 0.05 -0.04 1.90 1.79 3kiy51 ARG 55 HB3 0.04 0.04 -0.02 -0.04 1.80 1.82 3kiy51 ARG 55 HG2 0.08 0.08 -0.23 -0.04 1.67 1.56 3kiy51 ARG 55 HG3 0.07 0.21 -0.22 -0.04 1.67 1.69 3kiy51 ARG 55 HD2 0.09 -0.13 -0.57 -0.04 3.22 2.57 3kiy51 ARG 55 HD3 0.20 0.22 -0.72 -0.04 3.22 2.87 3kiy51 LYS 56 H 0.03 0.14 0.10 -0.55 8.42 8.14 3kiy51 LYS 56 HA 0.02 0.05 0.27 -0.75 4.32 3.90 3kiy51 LYS 56 HB2 0.01 0.41 0.22 -0.04 1.87 2.48 3kiy51 LYS 56 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 3kiy51 LYS 56 HG2 0.01 0.03 0.01 -0.04 1.46 1.46 3kiy51 LYS 56 HG3 0.01 -0.12 -0.09 -0.04 1.46 1.22 3kiy51 LYS 56 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 3kiy51 LYS 56 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 3kiy51 LYS 56 HE2 0.02 -0.25 -0.24 -0.04 2.99 2.47 3kiy51 LYS 56 HE3 0.01 0.41 -0.26 -0.04 2.99 3.12