============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 7 1.040 -3.574 -1.771 10.210 -99.200 -91.000 TRP6 7 1.020 -4.777 -0.729 11.950 -99.200 -91.000 PHE 8 1.000 0.229 6.494 4.693 -99.200 -91.000 TYR 14 0.840 6.575 1.137 7.834 -99.200 -91.000 PHE 16 1.000 1.410 -3.648 8.939 -99.200 -91.000 PHE 26 1.000 3.615 -7.523 6.175 -99.200 -91.000 HIS 28 0.900 11.166 -0.029 3.711 -99.200 -91.000 TRP 29 1.040 10.849 4.199 2.969 -99.200 -91.000 TRP6 29 1.020 11.988 4.970 1.049 -99.200 -91.000 PHE 37 1.000 -5.772 12.029 -1.361 -99.200 -91.000 PHE 48 1.000 -1.934 -3.603 -3.133 -99.200 -91.000 HIS 61 0.900 4.885 1.315 -9.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g6pA1 MET 1 HA 0.08 -0.06 0.12 -0.75 4.52 3.91 1g6pA1 MET 1 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 1g6pA1 MET 1 HB3 0.04 -0.02 0.01 -0.04 2.03 2.03 1g6pA1 MET 1 HG2 0.03 -0.03 -0.08 -0.04 2.63 2.51 1g6pA1 MET 1 HG3 0.02 -0.02 0.02 -0.04 2.56 2.54 1g6pA1 MET 1 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1g6pA1 ARG 2 H 0.21 0.36 0.23 -0.55 8.46 8.71 1g6pA1 ARG 2 HA 0.02 -0.20 0.71 -0.75 4.34 4.11 1g6pA1 ARG 2 HB2 -0.03 0.20 0.19 -0.04 1.90 2.22 1g6pA1 ARG 2 HB3 0.03 0.05 -0.09 -0.04 1.80 1.74 1g6pA1 ARG 2 HG2 0.02 -0.02 -0.08 -0.04 1.67 1.56 1g6pA1 ARG 2 HG3 0.04 -0.06 0.06 -0.04 1.67 1.67 1g6pA1 ARG 2 HD2 -0.03 0.09 -0.07 -0.04 3.22 3.16 1g6pA1 ARG 2 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1g6pA1 GLY 3 H -0.36 0.44 0.14 -0.55 8.43 8.10 1g6pA1 GLY 3 HA2 -0.06 0.04 0.95 -0.51 4.01 4.43 1g6pA1 GLY 3 HA3 -0.47 0.04 0.48 -0.51 4.01 3.55 1g6pA1 LYS 4 H -0.23 0.81 0.46 -0.55 8.42 8.90 1g6pA1 LYS 4 HA -0.14 0.27 1.19 -0.75 4.32 4.88 1g6pA1 LYS 4 HB2 -0.06 0.06 -0.04 -0.04 1.87 1.79 1g6pA1 LYS 4 HB3 -0.08 0.00 -0.05 -0.04 1.79 1.62 1g6pA1 LYS 4 HG2 -0.08 0.03 0.01 -0.04 1.46 1.38 1g6pA1 LYS 4 HG3 -0.06 0.05 -0.16 -0.04 1.46 1.26 1g6pA1 LYS 4 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.55 1g6pA1 LYS 4 HD3 -0.07 -0.00 -0.07 -0.04 1.68 1.50 1g6pA1 LYS 4 HE2 -0.06 0.01 -0.13 -0.04 2.99 2.77 1g6pA1 LYS 4 HE3 -0.05 -0.03 -0.08 -0.04 2.99 2.79 1g6pA1 VAL 5 H -0.12 0.71 0.27 -0.55 8.24 8.56 1g6pA1 VAL 5 HA -0.06 0.10 1.08 -0.75 4.13 4.50 1g6pA1 VAL 5 HB -0.11 -0.30 -0.10 -0.04 2.12 1.57 1g6pA1 VAL 5 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.79 1g6pA1 VAL 5 HG23 -0.12 0.01 -0.34 -0.04 0.95 0.45 1g6pA1 LYS 6 H -0.02 0.26 0.27 -0.55 8.42 8.38 1g6pA1 LYS 6 HA -0.44 0.48 0.98 -0.75 4.32 4.59 1g6pA1 LYS 6 HB2 -0.39 0.02 0.02 -0.04 1.87 1.48 1g6pA1 LYS 6 HB3 -0.10 -0.04 -0.22 -0.04 1.79 1.39 1g6pA1 LYS 6 HG2 0.18 -0.10 -0.45 -0.04 1.46 1.05 1g6pA1 LYS 6 HG3 0.38 0.06 -0.14 -0.04 1.46 1.71 1g6pA1 LYS 6 HD2 0.49 -0.00 -0.13 -0.04 1.69 2.01 1g6pA1 LYS 6 HD3 0.66 0.01 -0.12 -0.04 1.68 2.19 1g6pA1 LYS 6 HE2 0.10 -0.01 -0.27 -0.04 2.99 2.77 1g6pA1 LYS 6 HE3 0.15 -0.02 -0.10 -0.04 2.99 2.97 1g6pA1 TRP 7 H 0.11 0.35 0.33 -0.55 7.97 8.21 1g6pA1 TRP 7 HA 0.05 0.17 0.70 -0.75 4.62 4.79 1g6pA1 TRP 7 HB2 -0.08 -0.16 0.08 -0.04 3.23 3.02 1g6pA1 TRP 7 HB3 -0.11 0.04 0.01 -0.04 3.23 3.13 1g6pA1 TRP 7 HD1 0.46 -0.08 -0.16 -0.04 7.22 7.40 1g6pA1 TRP 7 HE1 0.16 -0.03 -0.06 -0.04 10.20 10.22 1g6pA1 TRP 7 HE3 0.03 -0.06 0.13 -0.04 7.59 7.65 1g6pA1 TRP 7 HZ2 0.07 -0.04 0.01 -0.04 7.44 7.43 1g6pA1 TRP 7 HZ3 0.03 -0.03 0.05 -0.04 7.13 7.14 1g6pA1 TRP 7 HH2 0.04 -0.04 0.03 -0.04 7.19 7.18 1g6pA1 PHE 8 H 0.34 0.26 0.14 -0.55 8.34 8.52 1g6pA1 PHE 8 HA 0.04 0.20 1.06 -0.75 4.62 5.17 1g6pA1 PHE 8 HB2 0.03 -0.15 0.03 -0.04 3.15 3.01 1g6pA1 PHE 8 HB3 0.06 -0.03 0.15 -0.04 3.06 3.19 1g6pA1 PHE 8 HD2 0.04 -0.22 -0.07 -0.04 7.28 6.99 1g6pA1 PHE 8 HE2 0.06 -0.17 -0.07 -0.04 7.38 7.16 1g6pA1 PHE 8 HZ 0.07 0.02 -0.05 -0.04 7.32 7.32 1g6pA1 ASP 9 H -0.51 1.03 0.21 -0.55 8.40 8.59 1g6pA1 ASP 9 HA -0.04 0.19 0.85 -0.75 4.63 4.87 1g6pA1 ASP 9 HB2 -0.11 -0.07 -0.25 -0.04 2.71 2.24 1g6pA1 ASP 9 HB3 0.14 -0.10 0.04 -0.04 2.70 2.74 1g6pA1 SER 10 H 0.01 0.07 0.08 -0.55 8.46 8.08 1g6pA1 SER 10 HA -0.04 -0.03 0.42 -0.75 4.49 4.08 1g6pA1 SER 10 HB2 -0.02 -0.00 -0.18 -0.04 3.95 3.70 1g6pA1 SER 10 HB3 0.00 0.12 -0.03 -0.04 3.93 3.98 1g6pA1 LYS 11 H -0.04 0.07 0.15 -0.55 8.42 8.05 1g6pA1 LYS 11 HA 0.09 0.14 0.42 -0.75 4.32 4.21 1g6pA1 LYS 11 HB2 -0.03 -0.07 0.16 -0.04 1.87 1.88 1g6pA1 LYS 11 HB3 0.01 0.04 0.06 -0.04 1.79 1.86 1g6pA1 LYS 11 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 1g6pA1 LYS 11 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 1g6pA1 LYS 11 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 1g6pA1 LYS 11 HD3 0.05 0.05 0.10 -0.04 1.68 1.85 1g6pA1 LYS 11 HE2 0.07 0.05 0.02 -0.04 2.99 3.08 1g6pA1 LYS 11 HE3 0.03 -0.03 0.01 -0.04 2.99 2.97 1g6pA1 LYS 12 H 0.00 -0.14 -0.45 -0.55 8.42 7.28 1g6pA1 LYS 12 HA 0.14 0.25 0.86 -0.75 4.32 4.82 1g6pA1 LYS 12 HB2 0.10 -0.06 0.13 -0.04 1.87 2.00 1g6pA1 LYS 12 HB3 0.21 0.09 0.23 -0.04 1.79 2.28 1g6pA1 LYS 12 HG2 -0.07 0.03 0.01 -0.04 1.46 1.38 1g6pA1 LYS 12 HG3 -0.00 0.08 -0.17 -0.04 1.46 1.33 1g6pA1 LYS 12 HD2 -0.12 -0.11 -0.06 -0.04 1.69 1.36 1g6pA1 LYS 12 HD3 -0.26 -0.00 0.01 -0.04 1.68 1.38 1g6pA1 LYS 12 HE2 -0.50 0.01 -0.02 -0.04 2.99 2.44 1g6pA1 LYS 12 HE3 -0.20 0.04 -0.03 -0.04 2.99 2.76 1g6pA1 GLY 13 H 0.28 0.19 0.14 -0.55 8.43 8.50 1g6pA1 GLY 13 HA2 0.21 0.33 0.77 -0.51 4.01 4.81 1g6pA1 GLY 13 HA3 0.22 -0.33 0.34 -0.51 4.01 3.74 1g6pA1 TYR 14 H -0.34 0.72 -0.07 -0.55 8.29 8.06 1g6pA1 TYR 14 HA 0.01 0.08 0.39 -0.75 4.56 4.28 1g6pA1 TYR 14 HB2 0.00 -0.02 -0.22 -0.04 3.06 2.78 1g6pA1 TYR 14 HB3 -0.19 -0.02 -0.58 -0.04 2.98 2.15 1g6pA1 TYR 14 HD2 0.02 -0.10 0.08 -0.04 7.15 7.11 1g6pA1 TYR 14 HE2 0.07 -0.05 0.07 -0.04 6.85 6.90 1g6pA1 GLY 15 H -0.72 0.45 0.21 -0.55 8.43 7.82 1g6pA1 GLY 15 HA2 -0.61 -0.01 0.18 -0.51 4.01 3.06 1g6pA1 GLY 15 HA3 -0.15 0.36 0.88 -0.51 4.01 4.60 1g6pA1 PHE 16 H 0.15 0.76 0.34 -0.55 8.34 9.04 1g6pA1 PHE 16 HA 0.22 0.13 0.94 -0.75 4.62 5.16 1g6pA1 PHE 16 HB2 0.54 -0.09 0.09 -0.04 3.15 3.65 1g6pA1 PHE 16 HB3 0.34 0.14 0.09 -0.04 3.06 3.59 1g6pA1 PHE 16 HD2 0.18 0.06 0.09 -0.04 7.28 7.57 1g6pA1 PHE 16 HE2 -0.31 -0.01 -0.02 -0.04 7.38 7.00 1g6pA1 PHE 16 HZ -0.24 -0.01 -0.03 -0.04 7.32 7.00 1g6pA1 ILE 17 H 0.30 0.27 -0.09 -0.55 8.25 8.17 1g6pA1 ILE 17 HA 0.10 0.08 1.09 -0.75 4.18 4.70 1g6pA1 ILE 17 HB 0.42 -0.06 -0.16 -0.04 1.89 2.04 1g6pA1 ILE 17 HG12 0.22 -0.08 -0.75 -0.04 1.49 0.83 1g6pA1 ILE 17 HG13 0.31 0.01 -0.31 -0.04 1.21 1.18 1g6pA1 ILE 17 HG23 -0.34 0.01 -0.02 -0.04 0.93 0.54 1g6pA1 ILE 17 HD13 0.13 -0.00 -0.24 -0.04 0.88 0.73 1g6pA1 THR 18 H -0.04 0.89 0.28 -0.55 8.28 8.86 1g6pA1 THR 18 HA 0.07 0.22 1.20 -0.75 4.39 5.13 1g6pA1 THR 18 HB -0.03 -0.12 -0.05 -0.04 4.32 4.09 1g6pA1 THR 18 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 1g6pA1 LYS 19 H 0.13 0.23 0.03 -0.55 8.42 8.26 1g6pA1 LYS 19 HA 0.44 0.03 0.46 -0.75 4.32 4.50 1g6pA1 LYS 19 HB2 0.13 0.07 0.01 -0.04 1.87 2.03 1g6pA1 LYS 19 HB3 0.15 0.01 -0.02 -0.04 1.79 1.88 1g6pA1 LYS 19 HG2 0.05 0.02 0.14 -0.04 1.46 1.63 1g6pA1 LYS 19 HG3 0.03 0.03 -0.03 -0.04 1.46 1.45 1g6pA1 LYS 19 HD2 -0.02 0.05 -0.12 -0.04 1.69 1.56 1g6pA1 LYS 19 HD3 -0.02 -0.08 -0.08 -0.04 1.68 1.45 1g6pA1 LYS 19 HE2 -0.05 0.06 -0.05 -0.04 2.99 2.91 1g6pA1 LYS 19 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1g6pA1 ASP 20 H 0.15 0.35 0.40 -0.55 8.40 8.74 1g6pA1 ASP 20 HA 0.01 0.07 0.35 -0.75 4.63 4.30 1g6pA1 ASP 20 HB2 0.05 0.21 0.24 -0.04 2.71 3.17 1g6pA1 ASP 20 HB3 0.04 -0.16 0.13 -0.04 2.70 2.67 1g6pA1 GLU 21 H 0.02 0.05 -0.02 -0.55 8.60 8.10 1g6pA1 GLU 21 HA 0.00 0.26 0.90 -0.75 4.29 4.70 1g6pA1 GLU 21 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 1g6pA1 GLU 21 HB3 0.00 0.02 0.23 -0.04 1.99 2.20 1g6pA1 GLU 21 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 1g6pA1 GLU 21 HG3 -0.00 -0.04 -0.19 -0.04 2.34 2.07 1g6pA1 GLY 22 H 0.02 0.55 -0.33 -0.55 8.43 8.13 1g6pA1 GLY 22 HA2 0.00 0.18 0.78 -0.51 4.01 4.46 1g6pA1 GLY 22 HA3 0.01 -0.16 0.32 -0.51 4.01 3.67 1g6pA1 GLY 23 H 0.00 -0.01 0.05 -0.55 8.43 7.93 1g6pA1 GLY 23 HA2 -0.00 0.27 0.80 -0.51 4.01 4.57 1g6pA1 GLY 23 HA3 -0.02 -0.01 0.37 -0.51 4.01 3.85 1g6pA1 ASP 24 H -0.05 0.18 0.20 -0.55 8.40 8.18 1g6pA1 ASP 24 HA 0.02 0.24 1.28 -0.75 4.63 5.42 1g6pA1 ASP 24 HB2 0.05 0.09 0.07 -0.04 2.71 2.88 1g6pA1 ASP 24 HB3 0.04 -0.02 -0.07 -0.04 2.70 2.61 1g6pA1 VAL 25 H 0.03 1.18 0.45 -0.55 8.24 9.35 1g6pA1 VAL 25 HA -0.53 0.27 0.90 -0.75 4.13 4.03 1g6pA1 VAL 25 HB 0.04 -0.07 -0.14 -0.04 2.12 1.91 1g6pA1 VAL 25 HG13 0.24 -0.03 -0.10 -0.04 0.97 1.04 1g6pA1 VAL 25 HG23 -0.18 0.01 -0.07 -0.04 0.95 0.68 1g6pA1 PHE 26 H -0.08 0.29 0.38 -0.55 8.34 8.38 1g6pA1 PHE 26 HA 0.37 0.28 1.13 -0.75 4.62 5.64 1g6pA1 PHE 26 HB2 0.05 -0.02 0.02 -0.04 3.15 3.16 1g6pA1 PHE 26 HB3 0.17 0.04 0.15 -0.04 3.06 3.38 1g6pA1 PHE 26 HD2 -0.13 0.07 -0.09 -0.04 7.28 7.10 1g6pA1 PHE 26 HE2 -0.32 -0.02 -0.07 -0.04 7.38 6.94 1g6pA1 PHE 26 HZ -0.16 -0.00 -0.04 -0.04 7.32 7.08 1g6pA1 VAL 27 H 0.21 0.61 0.37 -0.55 8.24 8.88 1g6pA1 VAL 27 HA 0.14 0.09 0.73 -0.75 4.13 4.34 1g6pA1 VAL 27 HB 0.15 -0.01 0.01 -0.04 2.12 2.23 1g6pA1 VAL 27 HG13 0.20 0.07 -0.74 -0.04 0.97 0.46 1g6pA1 VAL 27 HG23 0.12 -0.05 -0.41 -0.04 0.95 0.57 1g6pA1 HIS 28 H 0.13 0.11 0.20 -0.55 8.41 8.31 1g6pA1 HIS 28 HA 0.40 0.20 0.88 -0.75 4.63 5.35 1g6pA1 HIS 28 HB2 -0.12 0.04 0.08 -0.04 3.26 3.23 1g6pA1 HIS 28 HB3 -0.59 -0.16 0.09 -0.04 3.20 2.50 1g6pA1 HIS 28 HD2 0.20 0.04 0.12 -0.04 6.97 7.28 1g6pA1 HIS 28 HE1 0.09 0.02 -0.02 -0.04 7.75 7.80 1g6pA1 TRP 29 H -0.02 -0.17 0.24 -0.55 7.97 7.46 1g6pA1 TRP 29 HA 0.04 -0.13 0.20 -0.75 4.62 3.98 1g6pA1 TRP 29 HB2 -0.06 -0.09 0.13 -0.04 3.23 3.16 1g6pA1 TRP 29 HB3 -0.10 0.22 0.29 -0.04 3.23 3.60 1g6pA1 TRP 29 HD1 -0.57 0.21 -0.04 -0.04 7.22 6.77 1g6pA1 TRP 29 HE1 -0.64 0.01 -0.07 -0.04 10.20 9.47 1g6pA1 TRP 29 HE3 -0.03 -0.04 -0.54 -0.04 7.59 6.93 1g6pA1 TRP 29 HZ2 -0.09 0.02 -0.05 -0.04 7.44 7.28 1g6pA1 TRP 29 HZ3 -0.02 0.03 -0.06 -0.04 7.13 7.03 1g6pA1 TRP 29 HH2 -0.03 0.03 -0.04 -0.04 7.19 7.11 1g6pA1 SER 30 H -0.54 0.04 0.15 -0.55 8.46 7.56 1g6pA1 SER 30 HA 0.07 0.28 0.87 -0.75 4.49 4.95 1g6pA1 SER 30 HB2 -0.38 0.08 0.22 -0.04 3.95 3.83 1g6pA1 SER 30 HB3 -0.58 0.07 0.06 -0.04 3.93 3.44 1g6pA1 ALA 31 H 0.01 -0.19 -0.21 -0.55 8.40 7.46 1g6pA1 ALA 31 HA -0.07 0.60 0.70 -0.75 4.34 4.82 1g6pA1 ALA 31 HB3 0.03 -0.09 -0.39 -0.04 1.41 0.92 1g6pA1 ILE 32 H 0.12 -0.12 -0.16 -0.55 8.25 7.55 1g6pA1 ILE 32 HA 0.13 0.35 0.83 -0.75 4.18 4.73 1g6pA1 ILE 32 HB 0.32 0.07 0.13 -0.04 1.89 2.37 1g6pA1 ILE 32 HG12 0.18 -0.06 -0.37 -0.04 1.49 1.20 1g6pA1 ILE 32 HG13 0.19 0.08 -0.09 -0.04 1.21 1.35 1g6pA1 ILE 32 HG23 0.17 0.01 -0.13 -0.04 0.93 0.95 1g6pA1 ILE 32 HD13 0.32 0.02 -0.32 -0.04 0.88 0.86 1g6pA1 GLU 33 H 0.10 0.28 -0.55 -0.55 8.60 7.89 1g6pA1 GLU 33 HA 0.15 0.21 0.84 -0.75 4.29 4.74 1g6pA1 GLU 33 HB2 0.12 -0.08 -0.06 -0.04 2.09 2.02 1g6pA1 GLU 33 HB3 0.13 0.03 0.10 -0.04 1.99 2.20 1g6pA1 GLU 33 HG2 0.25 0.05 0.03 -0.04 2.34 2.62 1g6pA1 GLU 33 HG3 0.37 -0.02 0.17 -0.04 2.34 2.81 1g6pA1 MET 34 H 0.10 0.20 -0.04 -0.55 8.47 8.19 1g6pA1 MET 34 HA 0.08 0.27 0.89 -0.75 4.52 5.01 1g6pA1 MET 34 HB2 0.07 0.10 -0.09 -0.04 2.15 2.19 1g6pA1 MET 34 HB3 0.07 -0.19 -0.07 -0.04 2.03 1.80 1g6pA1 MET 34 HG2 0.07 -0.05 0.15 -0.04 2.63 2.76 1g6pA1 MET 34 HG3 0.08 0.12 0.01 -0.04 2.56 2.72 1g6pA1 MET 34 HE3 0.05 0.03 0.02 -0.04 2.10 2.16 1g6pA1 GLU 35 H 0.07 0.15 0.11 -0.55 8.60 8.38 1g6pA1 GLU 35 HA 0.06 0.27 0.84 -0.75 4.29 4.71 1g6pA1 GLU 35 HB2 0.05 -0.00 0.07 -0.04 2.09 2.16 1g6pA1 GLU 35 HB3 0.04 0.05 0.17 -0.04 1.99 2.21 1g6pA1 GLU 35 HG2 0.05 0.05 -0.08 -0.04 2.34 2.32 1g6pA1 GLU 35 HG3 0.06 -0.08 -0.55 -0.04 2.34 1.72 1g6pA1 GLY 36 H 0.08 -0.07 -0.12 -0.55 8.43 7.78 1g6pA1 GLY 36 HA2 0.07 0.28 0.96 -0.51 4.01 4.81 1g6pA1 GLY 36 HA3 0.09 0.00 0.31 -0.51 4.01 3.90 1g6pA1 PHE 37 H 0.14 0.01 -0.05 -0.55 8.34 7.90 1g6pA1 PHE 37 HA -0.00 0.16 0.45 -0.75 4.62 4.47 1g6pA1 PHE 37 HB2 -0.01 0.19 -0.13 -0.04 3.15 3.16 1g6pA1 PHE 37 HB3 -0.01 -0.06 0.05 -0.04 3.06 3.00 1g6pA1 PHE 37 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.15 1g6pA1 PHE 37 HE2 -0.05 0.03 -0.13 -0.04 7.38 7.20 1g6pA1 PHE 37 HZ -0.05 0.01 -0.11 -0.04 7.32 7.13 1g6pA1 LYS 38 H 0.16 0.33 0.01 -0.55 8.42 8.36 1g6pA1 LYS 38 HA -0.19 0.08 0.88 -0.75 4.32 4.34 1g6pA1 LYS 38 HB2 0.04 -0.02 -0.11 -0.04 1.87 1.74 1g6pA1 LYS 38 HB3 0.08 0.04 0.00 -0.04 1.79 1.87 1g6pA1 LYS 38 HG2 0.08 -0.06 -0.23 -0.04 1.46 1.21 1g6pA1 LYS 38 HG3 0.13 -0.15 -0.43 -0.04 1.46 0.98 1g6pA1 LYS 38 HD2 0.14 -0.02 -0.24 -0.04 1.69 1.53 1g6pA1 LYS 38 HD3 0.32 0.15 -0.25 -0.04 1.68 1.86 1g6pA1 LYS 38 HE2 0.14 -0.31 0.04 -0.04 2.99 2.82 1g6pA1 LYS 38 HE3 0.12 0.00 0.04 -0.04 2.99 3.12 1g6pA1 THR 39 H -0.36 -0.06 0.06 -0.55 8.28 7.38 1g6pA1 THR 39 HA -0.64 0.23 0.40 -0.75 4.39 3.62 1g6pA1 THR 39 HB -0.32 0.04 -0.29 -0.04 4.32 3.71 1g6pA1 THR 39 HG23 0.00 0.04 0.09 -0.04 1.22 1.31 1g6pA1 LEU 40 H -0.48 -0.06 0.03 -0.55 8.37 7.32 1g6pA1 LEU 40 HA -0.26 -0.10 0.35 -0.75 4.35 3.60 1g6pA1 LEU 40 HB2 -0.51 0.43 0.09 -0.04 1.64 1.62 1g6pA1 LEU 40 HB3 0.01 -0.14 -0.10 -0.04 1.64 1.38 1g6pA1 LEU 40 HG 0.53 0.13 -0.24 -0.04 1.64 2.02 1g6pA1 LEU 40 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.77 1g6pA1 LEU 40 HD23 -0.11 0.00 -0.18 -0.04 0.89 0.56 1g6pA1 LYS 41 H -0.18 0.08 0.04 -0.55 8.42 7.81 1g6pA1 LYS 41 HA -0.09 0.27 0.46 -0.75 4.32 4.20 1g6pA1 LYS 41 HB2 -0.09 -0.07 -0.05 -0.04 1.87 1.62 1g6pA1 LYS 41 HB3 -0.05 0.10 0.07 -0.04 1.79 1.87 1g6pA1 LYS 41 HG2 -0.03 0.08 -0.05 -0.04 1.46 1.42 1g6pA1 LYS 41 HG3 -0.13 -0.04 -0.17 -0.04 1.46 1.09 1g6pA1 LYS 41 HD2 -0.14 -0.13 0.02 -0.04 1.69 1.41 1g6pA1 LYS 41 HD3 -0.07 0.09 -0.03 -0.04 1.68 1.63 1g6pA1 LYS 41 HE2 -0.36 -0.15 -0.07 -0.04 2.99 2.37 1g6pA1 LYS 41 HE3 -0.22 0.04 -0.03 -0.04 2.99 2.74 1g6pA1 GLU 42 H -0.09 -0.08 -0.53 -0.55 8.60 7.36 1g6pA1 GLU 42 HA -0.08 -0.16 -0.21 -0.75 4.29 3.09 1g6pA1 GLU 42 HB2 -0.14 0.00 -0.35 -0.04 2.09 1.56 1g6pA1 GLU 42 HB3 0.02 0.02 -0.48 -0.04 1.99 1.51 1g6pA1 GLU 42 HG2 -0.06 -0.04 -0.01 -0.04 2.34 2.20 1g6pA1 GLU 42 HG3 -0.16 0.09 -0.08 -0.04 2.34 2.15 1g6pA1 GLY 43 H -0.11 -0.14 -0.68 -0.55 8.43 6.94 1g6pA1 GLY 43 HA2 -0.16 0.40 0.81 -0.51 4.01 4.55 1g6pA1 GLY 43 HA3 -0.12 0.01 0.32 -0.51 4.01 3.71 1g6pA1 GLN 44 H -0.11 0.01 0.06 -0.55 8.47 7.88 1g6pA1 GLN 44 HA -0.08 0.28 0.80 -0.75 4.36 4.61 1g6pA1 GLN 44 HB2 -0.11 -0.16 0.04 -0.04 2.15 1.88 1g6pA1 GLN 44 HB3 -0.08 0.15 0.33 -0.04 2.02 2.37 1g6pA1 GLN 44 HG2 -0.07 0.32 -0.63 -0.04 2.40 1.98 1g6pA1 GLN 44 HG3 -0.09 -0.21 -0.16 -0.04 2.39 1.90 1g6pA1 GLN 44 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.88 1g6pA1 GLN 44 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 1g6pA1 VAL 45 H -0.09 0.41 0.22 -0.55 8.24 8.23 1g6pA1 VAL 45 HA -0.14 0.21 1.06 -0.75 4.13 4.51 1g6pA1 VAL 45 HB -0.07 -0.20 -0.08 -0.04 2.12 1.73 1g6pA1 VAL 45 HG13 -0.07 -0.01 -0.01 -0.04 0.97 0.83 1g6pA1 VAL 45 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.73 1g6pA1 VAL 46 H -0.25 0.17 -0.28 -0.55 8.24 7.33 1g6pA1 VAL 46 HA -0.13 0.10 0.93 -0.75 4.13 4.27 1g6pA1 VAL 46 HB -0.34 -0.04 -0.19 -0.04 2.12 1.50 1g6pA1 VAL 46 HG13 -0.24 -0.02 -0.28 -0.04 0.97 0.38 1g6pA1 VAL 46 HG23 -0.13 -0.02 -0.01 -0.04 0.95 0.74 1g6pA1 GLU 47 H -0.06 0.34 -0.17 -0.55 8.60 8.17 1g6pA1 GLU 47 HA 0.02 0.21 1.26 -0.75 4.29 5.03 1g6pA1 GLU 47 HB2 -0.00 -0.13 -0.05 -0.04 2.09 1.86 1g6pA1 GLU 47 HB3 0.04 -0.00 0.13 -0.04 1.99 2.11 1g6pA1 GLU 47 HG2 0.02 0.11 0.03 -0.04 2.34 2.46 1g6pA1 GLU 47 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.22 1g6pA1 PHE 48 H 0.37 0.04 -0.70 -0.55 8.34 7.51 1g6pA1 PHE 48 HA 0.05 0.33 0.88 -0.75 4.62 5.12 1g6pA1 PHE 48 HB2 0.05 0.05 0.23 -0.04 3.15 3.43 1g6pA1 PHE 48 HB3 0.03 -0.15 -0.20 -0.04 3.06 2.70 1g6pA1 PHE 48 HD2 0.02 0.00 -0.24 -0.04 7.28 7.02 1g6pA1 PHE 48 HE2 0.00 -0.00 -0.32 -0.04 7.38 7.02 1g6pA1 PHE 48 HZ -0.01 -0.05 -0.45 -0.04 7.32 6.77 1g6pA1 GLU 49 H 0.05 0.25 0.36 -0.55 8.60 8.72 1g6pA1 GLU 49 HA -0.19 0.27 0.86 -0.75 4.29 4.48 1g6pA1 GLU 49 HB2 -0.01 0.12 -0.03 -0.04 2.09 2.13 1g6pA1 GLU 49 HB3 0.06 -0.10 0.09 -0.04 1.99 2.00 1g6pA1 GLU 49 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1g6pA1 GLU 49 HG3 -0.06 -0.01 -0.18 -0.04 2.34 2.06 1g6pA1 ILE 50 H -0.20 0.28 0.17 -0.55 8.25 7.96 1g6pA1 ILE 50 HA -0.20 0.32 0.89 -0.75 4.18 4.44 1g6pA1 ILE 50 HB -0.23 0.02 -0.08 -0.04 1.89 1.55 1g6pA1 ILE 50 HG12 -0.90 -0.13 -0.81 -0.04 1.49 -0.40 1g6pA1 ILE 50 HG13 -0.55 -0.00 -0.28 -0.04 1.21 0.33 1g6pA1 ILE 50 HG23 -0.17 -0.00 -0.36 -0.04 0.93 0.36 1g6pA1 ILE 50 HD13 -0.54 -0.01 -0.40 -0.04 0.88 -0.11 1g6pA1 GLN 51 H -0.10 0.48 0.26 -0.55 8.47 8.57 1g6pA1 GLN 51 HA -0.06 0.18 0.93 -0.75 4.36 4.65 1g6pA1 GLN 51 HB2 -0.05 0.00 0.05 -0.04 2.15 2.11 1g6pA1 GLN 51 HB3 -0.04 0.02 -0.09 -0.04 2.02 1.87 1g6pA1 GLN 51 HG2 -0.04 0.06 0.04 -0.04 2.40 2.43 1g6pA1 GLN 51 HG3 -0.04 -0.05 -0.25 -0.04 2.39 2.02 1g6pA1 GLN 51 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.82 1g6pA1 GLN 51 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1g6pA1 GLU 52 H -0.05 0.24 0.12 -0.55 8.60 8.37 1g6pA1 GLU 52 HA -0.04 0.16 0.70 -0.75 4.29 4.36 1g6pA1 GLU 52 HB2 -0.04 0.13 -0.09 -0.04 2.09 2.05 1g6pA1 GLU 52 HB3 -0.06 -0.06 -0.10 -0.04 1.99 1.73 1g6pA1 GLU 52 HG2 -0.04 -0.07 0.13 -0.04 2.34 2.32 1g6pA1 GLU 52 HG3 -0.03 0.08 -0.05 -0.04 2.34 2.29 1g6pA1 GLY 53 H -0.02 0.12 -0.20 -0.55 8.43 7.78 1g6pA1 GLY 53 HA2 -0.02 0.26 0.84 -0.51 4.01 4.58 1g6pA1 GLY 53 HA3 -0.02 -0.09 0.32 -0.51 4.01 3.72 1g6pA1 LYS 54 H -0.01 0.11 0.12 -0.55 8.42 8.08 1g6pA1 LYS 54 HA -0.01 0.14 0.48 -0.75 4.32 4.18 1g6pA1 LYS 54 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1g6pA1 LYS 54 HB3 -0.00 0.04 0.10 -0.04 1.79 1.89 1g6pA1 LYS 54 HG2 -0.01 -0.07 0.10 -0.04 1.46 1.44 1g6pA1 LYS 54 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 1g6pA1 LYS 54 HD2 -0.01 0.06 -0.02 -0.04 1.69 1.68 1g6pA1 LYS 54 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1g6pA1 LYS 54 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1g6pA1 LYS 54 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1g6pA1 LYS 55 H -0.01 -0.12 -0.29 -0.55 8.42 7.45 1g6pA1 LYS 55 HA 0.01 0.25 0.82 -0.75 4.32 4.65 1g6pA1 LYS 55 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 1g6pA1 LYS 55 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 1g6pA1 LYS 55 HG2 -0.01 -0.11 -0.07 -0.04 1.46 1.23 1g6pA1 LYS 55 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.43 1g6pA1 LYS 55 HD2 0.00 0.19 -0.36 -0.04 1.69 1.48 1g6pA1 LYS 55 HD3 -0.00 -0.01 -0.11 -0.04 1.68 1.52 1g6pA1 LYS 55 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1g6pA1 LYS 55 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1g6pA1 GLY 56 H 0.05 0.09 0.11 -0.55 8.43 8.14 1g6pA1 GLY 56 HA2 0.01 0.28 0.91 -0.51 4.01 4.70 1g6pA1 GLY 56 HA3 0.10 0.05 0.28 -0.51 4.01 3.93 1g6pA1 PRO 57 HA -0.07 0.28 0.34 -0.51 4.44 4.48 1g6pA1 PRO 57 HB2 -0.16 -0.02 -0.03 -0.04 2.28 2.03 1g6pA1 PRO 57 HB3 -0.11 -0.00 -0.16 -0.04 2.02 1.71 1g6pA1 PRO 57 HG2 -0.12 0.06 0.05 -0.04 2.03 1.98 1g6pA1 PRO 57 HG3 -0.08 0.05 0.02 -0.04 2.03 1.98 1g6pA1 PRO 57 HD2 -0.18 0.12 0.21 -0.04 3.68 3.79 1g6pA1 PRO 57 HD3 -0.06 0.17 0.24 -0.04 3.65 3.96 1g6pA1 GLN 58 H -0.06 0.45 0.35 -0.55 8.47 8.66 1g6pA1 GLN 58 HA -0.01 0.09 1.03 -0.75 4.36 4.72 1g6pA1 GLN 58 HB2 0.07 0.02 -0.15 -0.04 2.15 2.05 1g6pA1 GLN 58 HB3 -0.01 -0.00 -0.01 -0.04 2.02 1.95 1g6pA1 GLN 58 HG2 0.08 0.08 0.16 -0.04 2.40 2.67 1g6pA1 GLN 58 HG3 0.17 -0.13 -0.63 -0.04 2.39 1.75 1g6pA1 GLN 58 HE21 -0.03 0.05 -0.10 -0.04 6.97 6.84 1g6pA1 GLN 58 HE22 -0.17 -0.03 -0.05 -0.04 7.69 7.40 1g6pA1 ALA 59 H 0.06 0.66 0.37 -0.55 8.40 8.95 1g6pA1 ALA 59 HA -0.14 0.34 0.67 -0.75 4.34 4.46 1g6pA1 ALA 59 HB3 0.22 -0.02 0.01 -0.04 1.41 1.58 1g6pA1 ALA 60 H -0.04 0.41 0.35 -0.55 8.40 8.57 1g6pA1 ALA 60 HA -0.08 0.15 0.89 -0.75 4.34 4.54 1g6pA1 ALA 60 HB3 -0.05 0.01 0.01 -0.04 1.41 1.34 1g6pA1 HIS 61 H 0.09 0.02 0.25 -0.55 8.41 8.22 1g6pA1 HIS 61 HA 0.05 0.24 0.97 -0.75 4.63 5.13 1g6pA1 HIS 61 HB2 0.02 -0.12 0.14 -0.04 3.26 3.27 1g6pA1 HIS 61 HB3 0.05 0.08 0.04 -0.04 3.20 3.32 1g6pA1 HIS 61 HD2 -0.00 -0.06 -0.09 -0.04 6.97 6.77 1g6pA1 HIS 61 HE1 0.02 -0.00 0.01 -0.04 7.75 7.74 1g6pA1 VAL 62 H 0.13 0.50 0.23 -0.55 8.24 8.55 1g6pA1 VAL 62 HA 0.20 0.13 0.95 -0.75 4.13 4.65 1g6pA1 VAL 62 HB 0.13 0.02 -0.32 -0.04 2.12 1.91 1g6pA1 VAL 62 HG13 0.10 -0.01 -0.25 -0.04 0.97 0.77 1g6pA1 VAL 62 HG23 0.21 -0.05 -0.53 -0.04 0.95 0.53 1g6pA1 LYS 63 H 0.07 0.42 0.17 -0.55 8.42 8.53 1g6pA1 LYS 63 HA 0.02 0.17 0.90 -0.75 4.32 4.65 1g6pA1 LYS 63 HB2 0.02 0.03 0.13 -0.04 1.87 2.00 1g6pA1 LYS 63 HB3 0.02 -0.04 0.21 -0.04 1.79 1.93 1g6pA1 LYS 63 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.42 1g6pA1 LYS 63 HG3 0.09 -0.12 -0.43 -0.04 1.46 0.97 1g6pA1 LYS 63 HD2 0.05 -0.04 -0.07 -0.04 1.69 1.58 1g6pA1 LYS 63 HD3 0.06 0.30 0.01 -0.04 1.68 2.00 1g6pA1 LYS 63 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1g6pA1 LYS 63 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1g6pA1 VAL 64 H -0.05 0.22 0.23 -0.55 8.24 8.09 1g6pA1 VAL 64 HA -0.13 0.13 1.14 -0.75 4.13 4.52 1g6pA1 VAL 64 HB -0.30 0.01 0.03 -0.04 2.12 1.82 1g6pA1 VAL 64 HG13 -0.20 0.01 -0.10 -0.04 0.97 0.64 1g6pA1 VAL 64 HG23 -0.27 -0.01 0.06 -0.04 0.95 0.68 1g6pA1 VAL 65 H -0.10 0.48 0.45 -0.55 8.24 8.52 1g6pA1 VAL 65 HA -0.03 0.10 0.61 -0.75 4.13 4.05 1g6pA1 VAL 65 HB -0.03 -0.07 0.07 -0.04 2.12 2.05 1g6pA1 VAL 65 HG13 -0.03 -0.01 -0.50 -0.04 0.97 0.39 1g6pA1 VAL 65 HG23 -0.06 -0.02 -0.52 -0.04 0.95 0.30 1g6pA1 GLU 66 H -0.03 0.14 0.08 -0.55 8.60 8.24 1g6pA1 GLU 66 HA -0.05 0.11 0.74 -0.75 4.29 4.34 1g6pA1 GLU 66 HB2 -0.02 0.05 0.09 -0.04 2.09 2.17 1g6pA1 GLU 66 HB3 -0.02 0.05 -0.06 -0.04 1.99 1.92 1g6pA1 GLU 66 HG2 -0.00 -0.03 -0.10 -0.04 2.34 2.17 1g6pA1 GLU 66 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37