============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 5 1.000 -23.562 6.183 -2.656 -99.200 -91.000 TYR 7 0.840 -16.008 4.075 0.378 -99.200 -91.000 TYR 25 0.840 -5.335 3.671 -3.000 -99.200 -91.000 TRP 29 1.040 -11.152 -7.814 -1.244 -99.200 -91.000 TRP6 29 1.020 -10.528 -6.335 0.490 -99.200 -91.000 TRP 37 1.040 -4.397 -1.211 2.515 -99.200 -91.000 TRP6 37 1.020 -4.027 -2.044 4.689 -99.200 -91.000 HIS 42 0.900 4.137 -2.485 -6.089 -99.200 -91.000 TYR 51 0.840 -14.141 6.115 -4.809 -99.200 -91.000 TYR 57 0.840 -9.051 14.468 4.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA17 GLY 1 HA2 0.01 -0.17 0.19 -0.51 4.01 3.53 1x3qA17 GLY 1 HA3 0.00 -0.08 0.14 -0.51 4.01 3.56 1x3qA17 SER 2 H 0.01 -0.02 0.00 -0.55 8.46 7.90 1x3qA17 SER 2 HA 0.01 -0.13 0.38 -0.75 4.49 4.00 1x3qA17 SER 2 HB2 -0.01 -0.10 -0.08 -0.04 3.95 3.72 1x3qA17 SER 2 HB3 0.01 0.31 0.03 -0.04 3.93 4.23 1x3qA17 GLN 3 H 0.06 -0.01 0.07 -0.55 8.47 8.05 1x3qA17 GLN 3 HA 0.30 -0.18 0.35 -0.75 4.36 4.07 1x3qA17 GLN 3 HB2 0.36 -0.05 -0.22 -0.04 2.15 2.21 1x3qA17 GLN 3 HB3 0.16 -0.08 -0.05 -0.04 2.02 2.00 1x3qA17 GLN 3 HG2 0.06 -0.08 -0.63 -0.04 2.40 1.71 1x3qA17 GLN 3 HG3 0.08 0.25 0.13 -0.04 2.39 2.81 1x3qA17 GLN 3 HE21 0.03 -0.08 0.00 -0.04 6.97 6.89 1x3qA17 GLN 3 HE22 0.03 0.07 0.01 -0.04 7.69 7.76 1x3qA17 VAL 4 H 0.14 -0.07 -0.07 -0.55 8.24 7.69 1x3qA17 VAL 4 HA 0.06 0.17 0.34 -0.75 4.13 3.94 1x3qA17 VAL 4 HB -0.06 -0.20 0.16 -0.04 2.12 1.99 1x3qA17 VAL 4 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 1x3qA17 VAL 4 HG23 0.04 -0.02 -0.13 -0.04 0.95 0.80 1x3qA17 PHE 5 H -0.01 -0.05 0.03 -0.55 8.34 7.75 1x3qA17 PHE 5 HA -0.05 0.15 0.36 -0.75 4.62 4.32 1x3qA17 PHE 5 HB2 -0.15 0.04 0.15 -0.04 3.15 3.15 1x3qA17 PHE 5 HB3 -0.20 -0.17 0.14 -0.04 3.06 2.80 1x3qA17 PHE 5 HD2 -0.04 0.02 0.06 -0.04 7.28 7.28 1x3qA17 PHE 5 HE2 -0.01 0.03 0.02 -0.04 7.38 7.38 1x3qA17 PHE 5 HZ -0.00 0.02 0.02 -0.04 7.32 7.32 1x3qA17 GLU 6 H -0.65 0.02 0.13 -0.55 8.60 7.55 1x3qA17 GLU 6 HA -0.12 0.30 0.54 -0.75 4.29 4.25 1x3qA17 GLU 6 HB2 -0.15 0.08 0.03 -0.04 2.09 2.00 1x3qA17 GLU 6 HB3 -0.51 0.03 0.08 -0.04 1.99 1.55 1x3qA17 GLU 6 HG2 -0.42 -0.06 0.11 -0.04 2.34 1.93 1x3qA17 GLU 6 HG3 -0.02 -0.27 -0.13 -0.04 2.34 1.88 1x3qA17 TYR 7 H 0.07 -0.06 -0.06 -0.55 8.29 7.68 1x3qA17 TYR 7 HA 0.14 -0.05 0.27 -0.75 4.56 4.16 1x3qA17 TYR 7 HB2 0.05 0.18 -0.53 -0.04 3.06 2.72 1x3qA17 TYR 7 HB3 0.05 0.04 0.24 -0.04 2.98 3.27 1x3qA17 TYR 7 HD2 0.08 -0.05 0.01 -0.04 7.15 7.14 1x3qA17 TYR 7 HE2 0.01 -0.01 0.13 -0.04 6.85 6.94 1x3qA17 ALA 8 H 0.15 0.05 -0.25 -0.55 8.40 7.81 1x3qA17 ALA 8 HA 0.13 0.25 0.81 -0.75 4.34 4.78 1x3qA17 ALA 8 HB3 0.05 0.04 -0.00 -0.04 1.41 1.46 1x3qA17 GLU 9 H 0.20 0.17 -0.33 -0.55 8.60 8.09 1x3qA17 GLU 9 HA 0.12 0.23 0.52 -0.75 4.29 4.40 1x3qA17 GLU 9 HB2 0.13 -0.45 -0.11 -0.04 2.09 1.61 1x3qA17 GLU 9 HB3 0.15 0.14 0.03 -0.04 1.99 2.27 1x3qA17 GLU 9 HG2 0.32 -0.09 -0.16 -0.04 2.34 2.36 1x3qA17 GLU 9 HG3 0.20 -0.25 -0.44 -0.04 2.34 1.81 1x3qA17 VAL 10 H 0.16 0.07 -0.27 -0.55 8.24 7.66 1x3qA17 VAL 10 HA 0.25 0.09 -0.59 -0.75 4.13 3.13 1x3qA17 VAL 10 HB 0.12 0.06 -0.20 -0.04 2.12 2.06 1x3qA17 VAL 10 HG13 0.09 0.04 -0.20 -0.04 0.97 0.87 1x3qA17 VAL 10 HG23 0.14 0.06 0.13 -0.04 0.95 1.23 1x3qA17 ASP 11 H 0.13 -0.20 -0.29 -0.55 8.40 7.50 1x3qA17 ASP 11 HA 0.06 -0.05 0.31 -0.75 4.63 4.19 1x3qA17 ASP 11 HB2 0.13 0.32 0.52 -0.04 2.71 3.64 1x3qA17 ASP 11 HB3 0.07 0.11 -0.23 -0.04 2.70 2.61 1x3qA17 GLU 12 H 0.07 0.02 -0.29 -0.55 8.60 7.86 1x3qA17 GLU 12 HA 0.00 0.26 0.82 -0.75 4.29 4.62 1x3qA17 GLU 12 HB2 0.09 -0.04 0.15 -0.04 2.09 2.25 1x3qA17 GLU 12 HB3 0.03 0.07 0.14 -0.04 1.99 2.18 1x3qA17 GLU 12 HG2 0.02 0.07 -0.18 -0.04 2.34 2.21 1x3qA17 GLU 12 HG3 0.06 0.04 -0.17 -0.04 2.34 2.22 1x3qA17 ILE 13 H -0.09 0.15 -0.31 -0.55 8.25 7.45 1x3qA17 ILE 13 HA -0.10 -0.41 0.20 -0.75 4.18 3.12 1x3qA17 ILE 13 HB 0.16 -0.10 -0.12 -0.04 1.89 1.79 1x3qA17 ILE 13 HG12 0.20 0.20 -0.27 -0.04 1.49 1.58 1x3qA17 ILE 13 HG13 0.41 0.02 -0.05 -0.04 1.21 1.54 1x3qA17 ILE 13 HG23 0.05 0.03 -0.05 -0.04 0.93 0.92 1x3qA17 ILE 13 HD13 0.24 0.02 -0.01 -0.04 0.88 1.08 1x3qA17 VAL 14 H -0.09 -0.47 -0.01 -0.55 8.24 7.13 1x3qA17 VAL 14 HA -0.16 0.29 0.90 -0.75 4.13 4.41 1x3qA17 VAL 14 HB -0.03 -0.25 -0.62 -0.04 2.12 1.18 1x3qA17 VAL 14 HG13 -0.40 0.01 -0.07 -0.04 0.97 0.47 1x3qA17 VAL 14 HG23 0.16 0.03 -0.06 -0.04 0.95 1.04 1x3qA17 GLU 15 H -0.16 -0.37 0.11 -0.55 8.60 7.63 1x3qA17 GLU 15 HA -0.26 0.31 0.83 -0.75 4.29 4.42 1x3qA17 GLU 15 HB2 -0.24 -0.00 -0.08 -0.04 2.09 1.72 1x3qA17 GLU 15 HB3 -0.33 0.05 0.08 -0.04 1.99 1.75 1x3qA17 GLU 15 HG2 -0.22 -0.03 0.17 -0.04 2.34 2.21 1x3qA17 GLU 15 HG3 -0.27 0.12 0.08 -0.04 2.34 2.24 1x3qA17 LYS 16 H -0.29 0.36 0.17 -0.55 8.42 8.10 1x3qA17 LYS 16 HA -0.51 0.26 0.49 -0.75 4.32 3.80 1x3qA17 LYS 16 HB2 -0.76 -0.19 0.22 -0.04 1.87 1.11 1x3qA17 LYS 16 HB3 -0.19 0.18 -0.10 -0.04 1.79 1.63 1x3qA17 LYS 16 HG2 0.00 0.03 -0.05 -0.04 1.46 1.40 1x3qA17 LYS 16 HG3 0.28 -0.10 -0.02 -0.04 1.46 1.57 1x3qA17 LYS 16 HD2 0.04 -0.03 -0.25 -0.04 1.69 1.41 1x3qA17 LYS 16 HD3 -0.06 -0.19 -0.46 -0.04 1.68 0.93 1x3qA17 LYS 16 HE2 -0.06 0.20 -0.14 -0.04 2.99 2.95 1x3qA17 LYS 16 HE3 -0.15 -0.00 -0.29 -0.04 2.99 2.51 1x3qA17 ARG 17 H -0.17 -0.02 0.09 -0.55 8.46 7.80 1x3qA17 ARG 17 HA -0.01 -0.08 0.39 -0.75 4.34 3.88 1x3qA17 ARG 17 HB2 -0.09 -0.02 -0.24 -0.04 1.90 1.51 1x3qA17 ARG 17 HB3 -0.16 0.21 0.47 -0.04 1.80 2.28 1x3qA17 ARG 17 HG2 0.00 -0.08 0.05 -0.04 1.67 1.59 1x3qA17 ARG 17 HG3 -0.05 0.08 0.02 -0.04 1.67 1.68 1x3qA17 ARG 17 HD2 -0.05 0.06 -0.15 -0.04 3.22 3.03 1x3qA17 ARG 17 HD3 0.00 -0.05 -0.21 -0.04 3.22 2.93 1x3qA17 GLY 18 H 0.05 0.10 -0.04 -0.55 8.43 7.99 1x3qA17 GLY 18 HA2 0.11 0.28 0.05 -0.51 4.01 3.94 1x3qA17 GLY 18 HA3 0.20 0.09 -0.50 -0.51 4.01 3.29 1x3qA17 LYS 19 H 0.10 0.04 -0.12 -0.55 8.42 7.89 1x3qA17 LYS 19 HA 0.04 0.02 0.42 -0.75 4.32 4.05 1x3qA17 LYS 19 HB2 0.06 -0.10 -0.16 -0.04 1.87 1.63 1x3qA17 LYS 19 HB3 0.05 0.19 0.26 -0.04 1.79 2.24 1x3qA17 LYS 19 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 1x3qA17 LYS 19 HG3 0.04 0.04 -0.00 -0.04 1.46 1.49 1x3qA17 LYS 19 HD2 0.03 0.02 -0.06 -0.04 1.69 1.65 1x3qA17 LYS 19 HD3 0.03 -0.01 -0.42 -0.04 1.68 1.24 1x3qA17 LYS 19 HE2 0.02 0.01 -0.02 -0.04 2.99 2.97 1x3qA17 LYS 19 HE3 0.02 0.05 -0.05 -0.04 2.99 2.96 1x3qA17 GLY 20 H 0.04 0.58 0.39 -0.55 8.43 8.90 1x3qA17 GLY 20 HA2 0.03 0.09 0.44 -0.51 4.01 4.06 1x3qA17 GLY 20 HA3 0.03 0.07 0.32 -0.51 4.01 3.92 1x3qA17 LYS 21 H 0.07 -0.07 -1.11 -0.55 8.42 6.76 1x3qA17 LYS 21 HA 0.06 0.20 0.56 -0.75 4.32 4.38 1x3qA17 LYS 21 HB2 0.06 0.06 -0.22 -0.04 1.87 1.73 1x3qA17 LYS 21 HB3 0.08 -0.01 -0.06 -0.04 1.79 1.76 1x3qA17 LYS 21 HG2 0.16 0.05 0.16 -0.04 1.46 1.80 1x3qA17 LYS 21 HG3 0.09 0.00 0.09 -0.04 1.46 1.60 1x3qA17 LYS 21 HD2 0.07 0.00 0.02 -0.04 1.69 1.75 1x3qA17 LYS 21 HD3 0.05 0.00 -0.00 -0.04 1.68 1.69 1x3qA17 LYS 21 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.90 1x3qA17 LYS 21 HE3 0.05 0.03 0.01 -0.04 2.99 3.04 1x3qA17 ASP 22 H 0.07 0.25 -0.29 -0.55 8.40 7.88 1x3qA17 ASP 22 HA 0.03 -0.11 0.45 -0.75 4.63 4.25 1x3qA17 ASP 22 HB2 0.08 0.31 0.28 -0.04 2.71 3.34 1x3qA17 ASP 22 HB3 -0.18 0.06 0.04 -0.04 2.70 2.59 1x3qA17 VAL 23 H 0.09 0.08 0.26 -0.55 8.24 8.12 1x3qA17 VAL 23 HA 0.45 0.53 0.54 -0.75 4.13 4.90 1x3qA17 VAL 23 HB 0.11 -0.16 -0.06 -0.04 2.12 1.97 1x3qA17 VAL 23 HG13 0.11 -0.03 0.03 -0.04 0.97 1.03 1x3qA17 VAL 23 HG23 0.00 0.04 -0.09 -0.04 0.95 0.86 1x3qA17 GLU 24 H -0.07 0.33 0.07 -0.55 8.60 8.40 1x3qA17 GLU 24 HA 0.10 -0.07 0.15 -0.75 4.29 3.72 1x3qA17 GLU 24 HB2 -0.10 0.54 -0.95 -0.04 2.09 1.53 1x3qA17 GLU 24 HB3 0.22 -0.03 -0.49 -0.04 1.99 1.64 1x3qA17 GLU 24 HG2 0.16 0.05 -0.44 -0.04 2.34 2.07 1x3qA17 GLU 24 HG3 0.01 -0.05 -0.54 -0.04 2.34 1.72 1x3qA17 TYR 25 H 0.20 0.25 -0.13 -0.55 8.29 8.05 1x3qA17 TYR 25 HA 0.04 0.42 0.96 -0.75 4.56 5.23 1x3qA17 TYR 25 HB2 0.03 0.14 0.20 -0.04 3.06 3.39 1x3qA17 TYR 25 HB3 0.05 0.06 0.10 -0.04 2.98 3.15 1x3qA17 TYR 25 HD2 0.05 0.12 -0.21 -0.04 7.15 7.07 1x3qA17 TYR 25 HE2 0.05 -0.14 -0.08 -0.04 6.85 6.64 1x3qA17 LEU 26 H -0.03 0.32 -0.26 -0.55 8.37 7.85 1x3qA17 LEU 26 HA -0.48 0.00 0.48 -0.75 4.35 3.59 1x3qA17 LEU 26 HB2 -0.24 0.33 0.11 -0.04 1.64 1.80 1x3qA17 LEU 26 HB3 -0.06 -0.18 -0.13 -0.04 1.64 1.24 1x3qA17 LEU 26 HG -0.62 -0.02 -0.01 -0.04 1.64 0.95 1x3qA17 LEU 26 HD13 -1.51 -0.00 0.01 -0.04 0.93 -0.61 1x3qA17 LEU 26 HD23 0.03 0.04 0.04 -0.04 0.89 0.96 1x3qA17 VAL 27 H -0.23 -0.14 0.11 -0.55 8.24 7.43 1x3qA17 VAL 27 HA 0.52 0.18 0.80 -0.75 4.13 4.87 1x3qA17 VAL 27 HB -0.13 -0.10 0.11 -0.04 2.12 1.97 1x3qA17 VAL 27 HG13 -0.00 0.07 0.05 -0.04 0.97 1.05 1x3qA17 VAL 27 HG23 -0.17 0.01 -0.44 -0.04 0.95 0.30 1x3qA17 ARG 28 H -0.11 -0.05 -0.06 -0.55 8.46 7.69 1x3qA17 ARG 28 HA 0.21 0.50 0.87 -0.75 4.34 5.16 1x3qA17 ARG 28 HB2 0.18 -0.19 -0.14 -0.04 1.90 1.71 1x3qA17 ARG 28 HB3 0.13 0.24 -0.24 -0.04 1.80 1.88 1x3qA17 ARG 28 HG2 0.03 0.12 -0.59 -0.04 1.67 1.18 1x3qA17 ARG 28 HG3 -0.07 -0.41 -0.16 -0.04 1.67 0.99 1x3qA17 ARG 28 HD2 -0.56 -0.02 0.06 -0.04 3.22 2.66 1x3qA17 ARG 28 HD3 -0.10 0.05 -0.05 -0.04 3.22 3.08 1x3qA17 TRP 29 H 0.60 -0.12 -0.01 -0.55 7.97 7.90 1x3qA17 TRP 29 HA 0.04 0.08 0.14 -0.75 4.62 4.13 1x3qA17 TRP 29 HB2 0.04 0.21 -0.10 -0.04 3.23 3.33 1x3qA17 TRP 29 HB3 0.05 -0.04 -0.18 -0.04 3.23 3.01 1x3qA17 TRP 29 HD1 0.04 0.13 -0.01 -0.04 7.22 7.33 1x3qA17 TRP 29 HE1 0.04 0.11 -0.02 -0.04 10.20 10.28 1x3qA17 TRP 29 HE3 0.04 -0.15 -0.34 -0.04 7.59 7.11 1x3qA17 TRP 29 HZ2 0.08 0.27 -0.27 -0.04 7.44 7.48 1x3qA17 TRP 29 HZ3 0.05 0.03 -0.14 -0.04 7.13 7.03 1x3qA17 TRP 29 HH2 0.17 -0.20 0.02 -0.04 7.19 7.13 1x3qA17 LYS 30 H -1.22 -0.08 -0.04 -0.55 8.42 6.53 1x3qA17 LYS 30 HA -0.22 0.24 0.67 -0.75 4.32 4.25 1x3qA17 LYS 30 HB2 -1.21 -0.12 0.05 -0.04 1.87 0.54 1x3qA17 LYS 30 HB3 -0.43 0.05 -0.06 -0.04 1.79 1.31 1x3qA17 LYS 30 HG2 -0.25 0.10 -0.06 -0.04 1.46 1.21 1x3qA17 LYS 30 HG3 -0.64 -0.10 -0.05 -0.04 1.46 0.63 1x3qA17 LYS 30 HD2 -0.26 0.03 -0.03 -0.04 1.69 1.39 1x3qA17 LYS 30 HD3 -0.18 0.03 -0.03 -0.04 1.68 1.46 1x3qA17 LYS 30 HE2 -0.17 0.03 -0.02 -0.04 2.99 2.79 1x3qA17 LYS 30 HE3 -0.45 -0.04 -0.02 -0.04 2.99 2.44 1x3qA17 ASP 31 H -1.06 -0.20 -0.12 -0.55 8.40 6.46 1x3qA17 ASP 31 HA -0.18 0.03 0.32 -0.75 4.63 4.05 1x3qA17 ASP 31 HB2 0.09 0.19 -0.05 -0.04 2.71 2.90 1x3qA17 ASP 31 HB3 0.14 -0.27 0.07 -0.04 2.70 2.60 1x3qA17 GLY 32 H -0.04 -0.03 0.12 -0.55 8.43 7.93 1x3qA17 GLY 32 HA2 -0.00 0.19 0.59 -0.51 4.01 4.27 1x3qA17 GLY 32 HA3 -0.03 0.06 0.33 -0.51 4.01 3.87 1x3qA17 GLY 33 H -0.03 0.05 0.20 -0.55 8.43 8.10 1x3qA17 GLY 33 HA2 -0.01 0.23 0.73 -0.51 4.01 4.44 1x3qA17 GLY 33 HA3 -0.02 0.02 0.34 -0.51 4.01 3.83 1x3qA17 ASP 34 H -0.02 -0.05 0.14 -0.55 8.40 7.93 1x3qA17 ASP 34 HA 0.01 0.25 0.81 -0.75 4.63 4.94 1x3qA17 ASP 34 HB2 0.02 0.05 -0.10 -0.04 2.71 2.64 1x3qA17 ASP 34 HB3 0.03 -0.04 -0.04 -0.04 2.70 2.60 1x3qA17 CYS 35 H 0.05 0.21 0.13 -0.55 8.50 8.34 1x3qA17 CYS 35 HA 0.18 0.02 0.66 -0.75 4.58 4.68 1x3qA17 CYS 35 HB2 -0.25 0.10 0.13 -0.04 2.97 2.91 1x3qA17 CYS 35 HB3 -0.12 -0.11 0.06 -0.04 2.97 2.76 1x3qA17 GLU 36 H 0.62 0.05 0.21 -0.55 8.60 8.94 1x3qA17 GLU 36 HA 0.32 0.30 0.86 -0.75 4.29 5.01 1x3qA17 GLU 36 HB2 0.26 -0.08 0.01 -0.04 2.09 2.24 1x3qA17 GLU 36 HB3 0.08 0.07 0.09 -0.04 1.99 2.18 1x3qA17 GLU 36 HG2 -0.28 -0.11 0.03 -0.04 2.34 1.94 1x3qA17 GLU 36 HG3 -0.47 -0.02 -0.07 -0.04 2.34 1.75 1x3qA17 TRP 37 H 1.03 -0.09 -0.02 -0.55 7.97 8.34 1x3qA17 TRP 37 HA -0.01 -0.03 0.40 -0.75 4.62 4.22 1x3qA17 TRP 37 HB2 -0.13 -0.33 -0.28 -0.04 3.23 2.46 1x3qA17 TRP 37 HB3 0.00 -0.04 -0.10 -0.04 3.23 3.05 1x3qA17 TRP 37 HD1 -0.21 -0.33 -0.41 -0.04 7.22 6.22 1x3qA17 TRP 37 HE1 -0.10 -0.10 -0.25 -0.04 10.20 9.71 1x3qA17 TRP 37 HE3 0.09 -0.28 -0.51 -0.04 7.59 6.86 1x3qA17 TRP 37 HZ2 -0.02 0.37 0.11 -0.04 7.44 7.86 1x3qA17 TRP 37 HZ3 0.03 0.14 -0.03 -0.04 7.13 7.22 1x3qA17 TRP 37 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 1x3qA17 VAL 38 H -0.03 -0.05 0.01 -0.55 8.24 7.62 1x3qA17 VAL 38 HA -0.33 0.28 0.65 -0.75 4.13 3.99 1x3qA17 VAL 38 HB -0.04 -0.09 0.20 -0.04 2.12 2.15 1x3qA17 VAL 38 HG13 -0.06 0.04 0.05 -0.04 0.97 0.96 1x3qA17 VAL 38 HG23 0.03 0.05 0.00 -0.04 0.95 1.00 1x3qA17 LYS 39 H -0.04 0.17 0.13 -0.55 8.42 8.13 1x3qA17 LYS 39 HA -0.07 0.48 1.08 -0.75 4.32 5.05 1x3qA17 LYS 39 HB2 0.21 -0.00 0.16 -0.04 1.87 2.19 1x3qA17 LYS 39 HB3 0.09 -0.10 0.07 -0.04 1.79 1.80 1x3qA17 LYS 39 HG2 -0.05 -0.01 -0.20 -0.04 1.46 1.16 1x3qA17 LYS 39 HG3 0.10 0.04 -0.01 -0.04 1.46 1.55 1x3qA17 LYS 39 HD2 -0.02 -0.12 0.07 -0.04 1.69 1.58 1x3qA17 LYS 39 HD3 -0.16 0.26 -0.06 -0.04 1.68 1.68 1x3qA17 LYS 39 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.85 1x3qA17 LYS 39 HE3 -0.13 0.06 -0.09 -0.04 2.99 2.79 1x3qA17 GLY 40 H 0.07 1.01 0.14 -0.55 8.43 9.10 1x3qA17 GLY 40 HA2 0.28 0.18 0.34 -0.51 4.01 4.30 1x3qA17 GLY 40 HA3 0.38 0.03 -0.00 -0.51 4.01 3.92 1x3qA17 VAL 41 H 0.02 0.15 -0.03 -0.55 8.24 7.84 1x3qA17 VAL 41 HA -0.02 -0.03 0.33 -0.75 4.13 3.65 1x3qA17 VAL 41 HB -0.09 -0.03 0.13 -0.04 2.12 2.09 1x3qA17 VAL 41 HG13 -0.56 -0.02 -0.07 -0.04 0.97 0.28 1x3qA17 VAL 41 HG23 -0.14 0.04 0.02 -0.04 0.95 0.82 1x3qA17 HIS 42 H -0.06 -0.06 -0.90 -0.55 8.41 6.85 1x3qA17 HIS 42 HA 0.02 0.18 0.72 -0.75 4.63 4.80 1x3qA17 HIS 42 HB2 0.01 0.07 0.05 -0.04 3.26 3.34 1x3qA17 HIS 42 HB3 0.01 0.05 0.04 -0.04 3.20 3.26 1x3qA17 HIS 42 HD2 -0.01 -0.03 -0.00 -0.04 6.97 6.88 1x3qA17 HIS 42 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 1x3qA17 VAL 43 H 0.12 0.09 -0.03 -0.55 8.24 7.87 1x3qA17 VAL 43 HA 0.07 0.16 0.68 -0.75 4.13 4.29 1x3qA17 VAL 43 HB 0.17 -0.24 0.14 -0.04 2.12 2.15 1x3qA17 VAL 43 HG13 0.08 0.00 0.14 -0.04 0.97 1.15 1x3qA17 VAL 43 HG23 0.07 -0.06 0.05 -0.04 0.95 0.96 1x3qA17 ALA 44 H 0.04 0.31 -0.71 -0.55 8.40 7.49 1x3qA17 ALA 44 HA -0.02 0.02 0.26 -0.75 4.34 3.85 1x3qA17 ALA 44 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 1x3qA17 GLU 45 H 0.01 0.28 -0.19 -0.55 8.60 8.14 1x3qA17 GLU 45 HA 0.20 -0.00 0.17 -0.75 4.29 3.90 1x3qA17 GLU 45 HB2 0.14 -0.22 -0.45 -0.04 2.09 1.51 1x3qA17 GLU 45 HB3 0.03 0.11 -0.04 -0.04 1.99 2.05 1x3qA17 GLU 45 HG2 0.05 0.09 -0.23 -0.04 2.34 2.21 1x3qA17 GLU 45 HG3 0.18 -0.04 -0.24 -0.04 2.34 2.19 1x3qA17 ASP 46 H -0.04 0.18 -0.13 -0.55 8.40 7.86 1x3qA17 ASP 46 HA -0.06 0.10 0.55 -0.75 4.63 4.48 1x3qA17 ASP 46 HB2 -0.03 0.05 0.05 -0.04 2.71 2.73 1x3qA17 ASP 46 HB3 -0.03 0.07 0.16 -0.04 2.70 2.87 1x3qA17 VAL 47 H -0.25 0.22 -0.93 -0.55 8.24 6.74 1x3qA17 VAL 47 HA -0.08 0.26 0.93 -0.75 4.13 4.48 1x3qA17 VAL 47 HB -0.12 0.11 0.03 -0.04 2.12 2.10 1x3qA17 VAL 47 HG13 -0.06 0.02 -0.04 -0.04 0.97 0.84 1x3qA17 VAL 47 HG23 -0.06 -0.00 -0.21 -0.04 0.95 0.64 1x3qA17 ALA 48 H -0.53 0.29 0.13 -0.55 8.40 7.75 1x3qA17 ALA 48 HA -0.03 0.23 0.75 -0.75 4.34 4.54 1x3qA17 ALA 48 HB3 -0.26 0.06 0.09 -0.04 1.41 1.26 1x3qA17 LYS 49 H -0.63 0.26 0.05 -0.55 8.42 7.55 1x3qA17 LYS 49 HA 0.36 0.00 0.38 -0.75 4.32 4.32 1x3qA17 LYS 49 HB2 0.37 0.01 0.13 -0.04 1.87 2.34 1x3qA17 LYS 49 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 1x3qA17 LYS 49 HG2 0.08 0.07 -0.36 -0.04 1.46 1.22 1x3qA17 LYS 49 HG3 0.18 -0.05 -0.03 -0.04 1.46 1.53 1x3qA17 LYS 49 HD2 0.17 -0.09 -0.04 -0.04 1.69 1.69 1x3qA17 LYS 49 HD3 0.08 0.04 -0.07 -0.04 1.68 1.68 1x3qA17 LYS 49 HE2 0.10 -0.01 -0.05 -0.04 2.99 2.99 1x3qA17 LYS 49 HE3 0.07 0.01 -0.05 -0.04 2.99 2.98 1x3qA17 ASP 50 H -0.02 0.14 -0.32 -0.55 8.40 7.65 1x3qA17 ASP 50 HA 0.01 0.05 0.20 -0.75 4.63 4.14 1x3qA17 ASP 50 HB2 0.01 0.06 -0.11 -0.04 2.71 2.63 1x3qA17 ASP 50 HB3 0.01 0.07 -0.06 -0.04 2.70 2.67 1x3qA17 TYR 51 H 0.14 0.09 -0.82 -0.55 8.29 7.14 1x3qA17 TYR 51 HA 0.00 0.08 0.42 -0.75 4.56 4.31 1x3qA17 TYR 51 HB2 -0.00 0.00 0.05 -0.04 3.06 3.07 1x3qA17 TYR 51 HB3 0.03 0.21 0.15 -0.04 2.98 3.32 1x3qA17 TYR 51 HD2 0.04 -0.01 0.01 -0.04 7.15 7.15 1x3qA17 TYR 51 HE2 0.07 0.11 0.04 -0.04 6.85 7.02 1x3qA17 GLU 52 H 0.05 0.47 0.03 -0.55 8.60 8.60 1x3qA17 GLU 52 HA -0.36 0.06 0.46 -0.75 4.29 3.69 1x3qA17 GLU 52 HB2 0.07 0.08 -0.03 -0.04 2.09 2.17 1x3qA17 GLU 52 HB3 0.08 -0.14 -0.03 -0.04 1.99 1.86 1x3qA17 GLU 52 HG2 -0.06 0.08 -0.38 -0.04 2.34 1.95 1x3qA17 GLU 52 HG3 -0.07 -0.25 -0.44 -0.04 2.34 1.54 1x3qA17 ASP 53 H 0.07 0.24 0.07 -0.55 8.40 8.23 1x3qA17 ASP 53 HA 0.09 0.04 0.11 -0.75 4.63 4.12 1x3qA17 ASP 53 HB2 0.09 -0.04 -0.08 -0.04 2.71 2.64 1x3qA17 ASP 53 HB3 0.10 -0.12 -0.04 -0.04 2.70 2.59 1x3qA17 GLY 54 H -0.01 0.19 -0.76 -0.55 8.43 7.30 1x3qA17 GLY 54 HA2 -0.09 -0.00 0.37 -0.51 4.01 3.78 1x3qA17 GLY 54 HA3 -0.04 0.07 0.21 -0.51 4.01 3.74 1x3qA17 LEU 55 H -0.05 0.31 -0.12 -0.55 8.37 7.96 1x3qA17 LEU 55 HA -0.01 0.02 0.47 -0.75 4.35 4.09 1x3qA17 LEU 55 HB2 -0.14 0.12 0.35 -0.04 1.64 1.93 1x3qA17 LEU 55 HB3 -0.07 -0.17 0.16 -0.04 1.64 1.51 1x3qA17 LEU 55 HG -0.24 -0.08 0.10 -0.04 1.64 1.37 1x3qA17 LEU 55 HD13 -0.06 -0.03 0.08 -0.04 0.93 0.87 1x3qA17 LEU 55 HD23 -0.04 -0.03 0.12 -0.04 0.89 0.91 1x3qA17 GLU 56 H 0.11 0.23 0.04 -0.55 8.60 8.44 1x3qA17 GLU 56 HA 0.09 0.09 0.53 -0.75 4.29 4.24 1x3qA17 GLU 56 HB2 0.27 -0.13 0.18 -0.04 2.09 2.36 1x3qA17 GLU 56 HB3 0.06 0.01 0.15 -0.04 1.99 2.17 1x3qA17 GLU 56 HG2 -0.02 0.14 0.16 -0.04 2.34 2.58 1x3qA17 GLU 56 HG3 0.04 -0.14 0.13 -0.04 2.34 2.32 1x3qA17 TYR 57 H 0.16 0.56 -0.72 -0.55 8.29 7.74 1x3qA17 TYR 57 HA -0.01 0.10 0.23 -0.75 4.56 4.12 1x3qA17 TYR 57 HB2 -0.00 0.23 0.13 -0.04 3.06 3.38 1x3qA17 TYR 57 HB3 -0.00 -0.03 0.08 -0.04 2.98 2.98 1x3qA17 TYR 57 HD2 -0.00 0.03 0.02 -0.04 7.15 7.16 1x3qA17 TYR 57 HE2 -0.00 -0.06 -0.01 -0.04 6.85 6.74