============================================================================= 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 -3.592 -1.859 10.303 -99.200 -91.000 TRP6 7 1.020 -4.967 -0.793 11.895 -99.200 -91.000 PHE 8 1.000 0.366 6.331 4.889 -99.200 -91.000 TYR 14 0.840 7.170 0.760 7.046 -99.200 -91.000 PHE 16 1.000 1.023 -4.857 8.342 -99.200 -91.000 PHE 26 1.000 6.111 -4.338 6.754 -99.200 -91.000 HIS 28 0.900 11.117 -0.517 3.884 -99.200 -91.000 TRP 29 1.040 9.913 5.438 3.654 -99.200 -91.000 TRP6 29 1.020 11.480 4.119 2.472 -99.200 -91.000 PHE 37 1.000 -5.657 12.601 -2.683 -99.200 -91.000 PHE 48 1.000 -1.809 -3.839 -3.035 -99.200 -91.000 HIS 61 0.900 4.527 1.458 -9.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g6pA2 MET 1 HA 0.05 -0.11 -0.02 -0.75 4.52 3.69 1g6pA2 MET 1 HB2 0.03 -0.01 0.00 -0.04 2.15 2.13 1g6pA2 MET 1 HB3 0.02 -0.03 -0.01 -0.04 2.03 1.97 1g6pA2 MET 1 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.61 1g6pA2 MET 1 HG3 -0.01 0.00 0.00 -0.04 2.56 2.52 1g6pA2 MET 1 HE3 -0.04 0.00 -0.02 -0.04 2.10 2.01 1g6pA2 ARG 2 H 0.20 0.36 0.21 -0.55 8.46 8.68 1g6pA2 ARG 2 HA 0.11 -0.23 0.64 -0.75 4.34 4.11 1g6pA2 ARG 2 HB2 0.02 0.02 0.28 -0.04 1.90 2.18 1g6pA2 ARG 2 HB3 0.05 -0.08 -0.19 -0.04 1.80 1.54 1g6pA2 ARG 2 HG2 0.02 -0.11 -0.05 -0.04 1.67 1.50 1g6pA2 ARG 2 HG3 -0.02 0.15 -0.10 -0.04 1.67 1.66 1g6pA2 ARG 2 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 1g6pA2 ARG 2 HD3 0.00 -0.05 -0.05 -0.04 3.22 3.08 1g6pA2 GLY 3 H -0.20 0.22 -0.03 -0.55 8.43 7.87 1g6pA2 GLY 3 HA2 -0.03 0.01 0.98 -0.51 4.01 4.46 1g6pA2 GLY 3 HA3 -0.42 -0.07 0.31 -0.51 4.01 3.33 1g6pA2 LYS 4 H -0.37 0.15 0.26 -0.55 8.42 7.91 1g6pA2 LYS 4 HA -0.16 0.03 0.82 -0.75 4.32 4.25 1g6pA2 LYS 4 HB2 -0.09 0.08 0.17 -0.04 1.87 1.99 1g6pA2 LYS 4 HB3 -0.09 0.11 -0.10 -0.04 1.79 1.66 1g6pA2 LYS 4 HG2 -0.11 -0.21 -0.41 -0.04 1.46 0.69 1g6pA2 LYS 4 HG3 -0.12 0.10 0.11 -0.04 1.46 1.52 1g6pA2 LYS 4 HD2 -0.06 0.04 -0.11 -0.04 1.69 1.52 1g6pA2 LYS 4 HD3 -0.08 -0.04 -0.13 -0.04 1.68 1.38 1g6pA2 LYS 4 HE2 -0.09 0.01 -0.08 -0.04 2.99 2.79 1g6pA2 LYS 4 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.82 1g6pA2 VAL 5 H -0.14 0.57 0.19 -0.55 8.24 8.31 1g6pA2 VAL 5 HA -0.10 0.17 1.13 -0.75 4.13 4.57 1g6pA2 VAL 5 HB -0.13 -0.22 -0.13 -0.04 2.12 1.61 1g6pA2 VAL 5 HG13 -0.05 0.00 -0.02 -0.04 0.97 0.87 1g6pA2 VAL 5 HG23 -0.16 -0.01 -0.24 -0.04 0.95 0.51 1g6pA2 LYS 6 H -0.06 0.31 0.29 -0.55 8.42 8.40 1g6pA2 LYS 6 HA -0.50 0.54 0.99 -0.75 4.32 4.59 1g6pA2 LYS 6 HB2 -0.62 0.03 0.03 -0.04 1.87 1.28 1g6pA2 LYS 6 HB3 -0.19 -0.01 -0.20 -0.04 1.79 1.34 1g6pA2 LYS 6 HG2 0.14 -0.10 -0.43 -0.04 1.46 1.03 1g6pA2 LYS 6 HG3 0.13 0.02 -0.06 -0.04 1.46 1.51 1g6pA2 LYS 6 HD2 0.54 -0.01 -0.08 -0.04 1.69 2.09 1g6pA2 LYS 6 HD3 0.19 0.04 -0.10 -0.04 1.68 1.77 1g6pA2 LYS 6 HE2 0.22 -0.05 -0.23 -0.04 2.99 2.89 1g6pA2 LYS 6 HE3 0.27 -0.00 -0.08 -0.04 2.99 3.14 1g6pA2 TRP 7 H 0.11 0.28 0.35 -0.55 7.97 8.16 1g6pA2 TRP 7 HA 0.10 0.21 0.74 -0.75 4.62 4.92 1g6pA2 TRP 7 HB2 0.19 -0.16 0.07 -0.04 3.23 3.29 1g6pA2 TRP 7 HB3 0.09 0.05 0.03 -0.04 3.23 3.36 1g6pA2 TRP 7 HD1 -0.16 -0.07 -0.12 -0.04 7.22 6.83 1g6pA2 TRP 7 HE1 -0.12 -0.02 -0.06 -0.04 10.20 9.96 1g6pA2 TRP 7 HE3 0.03 -0.08 0.16 -0.04 7.59 7.66 1g6pA2 TRP 7 HZ2 -0.04 -0.04 0.01 -0.04 7.44 7.33 1g6pA2 TRP 7 HZ3 0.00 -0.03 0.06 -0.04 7.13 7.12 1g6pA2 TRP 7 HH2 -0.02 -0.03 0.03 -0.04 7.19 7.13 1g6pA2 PHE 8 H 0.45 0.26 0.15 -0.55 8.34 8.64 1g6pA2 PHE 8 HA 0.17 0.32 1.12 -0.75 4.62 5.47 1g6pA2 PHE 8 HB2 0.09 -0.10 -0.06 -0.04 3.15 3.04 1g6pA2 PHE 8 HB3 0.11 0.02 0.10 -0.04 3.06 3.25 1g6pA2 PHE 8 HD2 0.09 -0.03 0.03 -0.04 7.28 7.33 1g6pA2 PHE 8 HE2 0.08 -0.09 0.00 -0.04 7.38 7.33 1g6pA2 PHE 8 HZ 0.08 0.21 0.10 -0.04 7.32 7.67 1g6pA2 ASP 9 H -0.22 1.01 0.18 -0.55 8.40 8.82 1g6pA2 ASP 9 HA -0.11 0.19 0.81 -0.75 4.63 4.77 1g6pA2 ASP 9 HB2 0.02 -0.07 -0.25 -0.04 2.71 2.37 1g6pA2 ASP 9 HB3 -0.21 -0.05 -0.01 -0.04 2.70 2.39 1g6pA2 SER 10 H -0.15 0.10 0.07 -0.55 8.46 7.93 1g6pA2 SER 10 HA -0.08 0.00 0.38 -0.75 4.49 4.04 1g6pA2 SER 10 HB2 -0.14 -0.02 -0.33 -0.04 3.95 3.42 1g6pA2 SER 10 HB3 0.16 0.02 -0.02 -0.04 3.93 4.05 1g6pA2 LYS 11 H 0.08 0.08 0.14 -0.55 8.42 8.16 1g6pA2 LYS 11 HA 0.06 0.12 0.43 -0.75 4.32 4.17 1g6pA2 LYS 11 HB2 0.12 -0.07 0.15 -0.04 1.87 2.04 1g6pA2 LYS 11 HB3 0.09 0.06 0.04 -0.04 1.79 1.93 1g6pA2 LYS 11 HG2 0.04 -0.05 0.04 -0.04 1.46 1.45 1g6pA2 LYS 11 HG3 0.06 0.00 0.05 -0.04 1.46 1.53 1g6pA2 LYS 11 HD2 0.07 0.06 0.10 -0.04 1.69 1.88 1g6pA2 LYS 11 HD3 0.05 -0.00 0.02 -0.04 1.68 1.71 1g6pA2 LYS 11 HE2 0.05 0.00 0.02 -0.04 2.99 3.02 1g6pA2 LYS 11 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 1g6pA2 LYS 12 H 0.29 -0.11 -0.25 -0.55 8.42 7.80 1g6pA2 LYS 12 HA 0.10 0.23 0.81 -0.75 4.32 4.71 1g6pA2 LYS 12 HB2 -0.02 -0.09 0.24 -0.04 1.87 1.95 1g6pA2 LYS 12 HB3 -0.20 0.09 0.18 -0.04 1.79 1.82 1g6pA2 LYS 12 HG2 0.27 -0.13 0.02 -0.04 1.46 1.58 1g6pA2 LYS 12 HG3 -0.53 0.04 0.03 -0.04 1.46 0.97 1g6pA2 LYS 12 HD2 -0.04 0.08 -0.03 -0.04 1.69 1.66 1g6pA2 LYS 12 HD3 0.06 -0.06 -0.27 -0.04 1.68 1.37 1g6pA2 LYS 12 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1g6pA2 LYS 12 HE3 -0.17 0.01 -0.01 -0.04 2.99 2.79 1g6pA2 GLY 13 H 0.18 0.15 0.05 -0.55 8.43 8.27 1g6pA2 GLY 13 HA2 0.46 0.36 0.93 -0.51 4.01 5.25 1g6pA2 GLY 13 HA3 0.25 -0.21 0.33 -0.51 4.01 3.87 1g6pA2 TYR 14 H -0.23 0.68 0.01 -0.55 8.29 8.20 1g6pA2 TYR 14 HA -0.04 0.05 0.54 -0.75 4.56 4.35 1g6pA2 TYR 14 HB2 -0.07 -0.07 -0.29 -0.04 3.06 2.58 1g6pA2 TYR 14 HB3 -0.19 -0.15 -0.36 -0.04 2.98 2.24 1g6pA2 TYR 14 HD2 -0.29 -0.00 -0.04 -0.04 7.15 6.77 1g6pA2 TYR 14 HE2 -0.59 -0.02 0.06 -0.04 6.85 6.26 1g6pA2 GLY 15 H -0.20 0.47 0.25 -0.55 8.43 8.40 1g6pA2 GLY 15 HA2 0.35 0.00 0.19 -0.51 4.01 4.04 1g6pA2 GLY 15 HA3 0.30 0.46 0.92 -0.51 4.01 5.18 1g6pA2 PHE 16 H 0.48 0.60 0.37 -0.55 8.34 9.24 1g6pA2 PHE 16 HA 0.14 0.21 0.92 -0.75 4.62 5.14 1g6pA2 PHE 16 HB2 0.53 -0.09 0.10 -0.04 3.15 3.65 1g6pA2 PHE 16 HB3 0.27 0.01 0.07 -0.04 3.06 3.38 1g6pA2 PHE 16 HD2 0.24 -0.15 -0.23 -0.04 7.28 7.09 1g6pA2 PHE 16 HE2 0.26 -0.03 -0.06 -0.04 7.38 7.52 1g6pA2 PHE 16 HZ 0.24 -0.02 -0.03 -0.04 7.32 7.47 1g6pA2 ILE 17 H 0.18 0.23 0.11 -0.55 8.25 8.22 1g6pA2 ILE 17 HA 0.00 0.18 1.09 -0.75 4.18 4.70 1g6pA2 ILE 17 HB 0.24 -0.05 -0.14 -0.04 1.89 1.90 1g6pA2 ILE 17 HG12 0.09 -0.12 -0.80 -0.04 1.49 0.62 1g6pA2 ILE 17 HG13 0.19 -0.05 -0.27 -0.04 1.21 1.03 1g6pA2 ILE 17 HG23 -0.76 -0.02 -0.03 -0.04 0.93 0.08 1g6pA2 ILE 17 HD13 0.01 0.01 -0.22 -0.04 0.88 0.64 1g6pA2 THR 18 H -0.13 0.68 0.16 -0.55 8.28 8.45 1g6pA2 THR 18 HA 0.10 0.27 1.25 -0.75 4.39 5.26 1g6pA2 THR 18 HB -0.04 -0.07 -0.04 -0.04 4.32 4.13 1g6pA2 THR 18 HG23 0.03 0.03 -0.22 -0.04 1.22 1.02 1g6pA2 LYS 19 H 0.20 0.22 0.03 -0.55 8.42 8.32 1g6pA2 LYS 19 HA 0.28 -0.00 0.43 -0.75 4.32 4.28 1g6pA2 LYS 19 HB2 0.20 0.07 0.04 -0.04 1.87 2.14 1g6pA2 LYS 19 HB3 0.34 0.01 -0.01 -0.04 1.79 2.09 1g6pA2 LYS 19 HG2 0.14 0.02 0.03 -0.04 1.46 1.60 1g6pA2 LYS 19 HG3 0.10 -0.13 -0.01 -0.04 1.46 1.38 1g6pA2 LYS 19 HD2 0.06 -0.02 0.01 -0.04 1.69 1.69 1g6pA2 LYS 19 HD3 0.07 0.07 -0.04 -0.04 1.68 1.74 1g6pA2 LYS 19 HE2 0.02 0.06 -0.04 -0.04 2.99 2.99 1g6pA2 LYS 19 HE3 0.08 -0.00 -0.08 -0.04 2.99 2.94 1g6pA2 ASP 20 H 0.12 0.40 0.42 -0.55 8.40 8.80 1g6pA2 ASP 20 HA 0.02 0.10 0.36 -0.75 4.63 4.36 1g6pA2 ASP 20 HB2 0.05 0.17 0.23 -0.04 2.71 3.12 1g6pA2 ASP 20 HB3 0.05 -0.15 0.15 -0.04 2.70 2.71 1g6pA2 GLU 21 H 0.04 0.06 -0.02 -0.55 8.60 8.13 1g6pA2 GLU 21 HA 0.02 0.27 0.91 -0.75 4.29 4.73 1g6pA2 GLU 21 HB2 0.02 -0.06 0.09 -0.04 2.09 2.09 1g6pA2 GLU 21 HB3 0.02 0.02 0.23 -0.04 1.99 2.21 1g6pA2 GLU 21 HG2 0.01 0.09 0.01 -0.04 2.34 2.41 1g6pA2 GLU 21 HG3 0.01 -0.05 -0.12 -0.04 2.34 2.14 1g6pA2 GLY 22 H 0.05 0.46 -0.43 -0.55 8.43 7.96 1g6pA2 GLY 22 HA2 0.04 0.17 0.78 -0.51 4.01 4.49 1g6pA2 GLY 22 HA3 0.06 -0.14 0.31 -0.51 4.01 3.72 1g6pA2 GLY 23 H 0.08 0.01 0.06 -0.55 8.43 8.03 1g6pA2 GLY 23 HA2 0.07 0.25 0.79 -0.51 4.01 4.61 1g6pA2 GLY 23 HA3 0.08 -0.01 0.37 -0.51 4.01 3.95 1g6pA2 ASP 24 H 0.13 0.16 0.20 -0.55 8.40 8.34 1g6pA2 ASP 24 HA 0.17 0.29 1.18 -0.75 4.63 5.51 1g6pA2 ASP 24 HB2 0.37 0.01 0.09 -0.04 2.71 3.14 1g6pA2 ASP 24 HB3 0.19 0.01 -0.07 -0.04 2.70 2.78 1g6pA2 VAL 25 H 0.23 0.60 0.47 -0.55 8.24 8.99 1g6pA2 VAL 25 HA 0.10 0.30 0.98 -0.75 4.13 4.75 1g6pA2 VAL 25 HB 0.29 0.00 -0.15 -0.04 2.12 2.22 1g6pA2 VAL 25 HG13 0.20 -0.09 -0.24 -0.04 0.97 0.81 1g6pA2 VAL 25 HG23 0.07 0.04 -0.03 -0.04 0.95 0.99 1g6pA2 PHE 26 H 0.04 0.43 0.34 -0.55 8.34 8.59 1g6pA2 PHE 26 HA -0.81 0.31 1.11 -0.75 4.62 4.47 1g6pA2 PHE 26 HB2 -0.51 0.03 -0.04 -0.04 3.15 2.59 1g6pA2 PHE 26 HB3 -0.22 0.01 0.10 -0.04 3.06 2.92 1g6pA2 PHE 26 HD2 -0.54 -0.03 -0.09 -0.04 7.28 6.57 1g6pA2 PHE 26 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 1g6pA2 PHE 26 HZ 0.19 -0.02 -0.01 -0.04 7.32 7.43 1g6pA2 VAL 27 H -0.77 0.92 0.35 -0.55 8.24 8.18 1g6pA2 VAL 27 HA -0.20 0.16 1.07 -0.75 4.13 4.40 1g6pA2 VAL 27 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 1g6pA2 VAL 27 HG13 -0.01 0.06 -0.51 -0.04 0.97 0.46 1g6pA2 VAL 27 HG23 -0.03 -0.13 -0.15 -0.04 0.95 0.61 1g6pA2 HIS 28 H -0.09 0.18 0.19 -0.55 8.41 8.14 1g6pA2 HIS 28 HA -1.23 0.20 0.71 -0.75 4.63 3.55 1g6pA2 HIS 28 HB2 -0.07 0.05 0.07 -0.04 3.26 3.27 1g6pA2 HIS 28 HB3 0.22 -0.08 -0.03 -0.04 3.20 3.27 1g6pA2 HIS 28 HD2 0.05 0.00 -0.03 -0.04 6.97 6.95 1g6pA2 HIS 28 HE1 -0.31 0.02 0.00 -0.04 7.75 7.41 1g6pA2 TRP 29 H 0.16 0.02 0.11 -0.55 7.97 7.72 1g6pA2 TRP 29 HA 0.02 -0.00 0.15 -0.75 4.62 4.03 1g6pA2 TRP 29 HB2 0.07 -0.18 -0.06 -0.04 3.23 3.02 1g6pA2 TRP 29 HB3 0.23 0.17 -0.41 -0.04 3.23 3.19 1g6pA2 TRP 29 HD1 0.06 -0.21 0.05 -0.04 7.22 7.08 1g6pA2 TRP 29 HE1 0.06 0.01 0.00 -0.04 10.20 10.23 1g6pA2 TRP 29 HE3 0.12 -0.35 -0.91 -0.04 7.59 6.42 1g6pA2 TRP 29 HZ2 0.06 0.00 -0.03 -0.04 7.44 7.43 1g6pA2 TRP 29 HZ3 -0.15 -0.02 -0.12 -0.04 7.13 6.79 1g6pA2 TRP 29 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.09 1g6pA2 SER 30 H 0.34 -0.01 0.02 -0.55 8.46 8.26 1g6pA2 SER 30 HA -0.38 0.27 0.83 -0.75 4.49 4.46 1g6pA2 SER 30 HB2 0.28 -0.05 -0.03 -0.04 3.95 4.11 1g6pA2 SER 30 HB3 -0.07 0.08 0.16 -0.04 3.93 4.05 1g6pA2 ALA 31 H 0.05 -0.21 -0.06 -0.55 8.40 7.64 1g6pA2 ALA 31 HA -0.07 0.56 0.72 -0.75 4.34 4.79 1g6pA2 ALA 31 HB3 0.04 -0.08 -0.41 -0.04 1.41 0.92 1g6pA2 ILE 32 H 0.07 -0.11 -0.10 -0.55 8.25 7.56 1g6pA2 ILE 32 HA 0.05 0.40 0.88 -0.75 4.18 4.75 1g6pA2 ILE 32 HB 0.28 0.04 0.13 -0.04 1.89 2.29 1g6pA2 ILE 32 HG12 0.12 -0.05 -0.33 -0.04 1.49 1.19 1g6pA2 ILE 32 HG13 0.18 0.14 -0.02 -0.04 1.21 1.47 1g6pA2 ILE 32 HG23 0.03 0.06 -0.20 -0.04 0.93 0.77 1g6pA2 ILE 32 HD13 0.28 0.01 -0.29 -0.04 0.88 0.84 1g6pA2 GLU 33 H -0.02 0.28 -0.59 -0.55 8.60 7.72 1g6pA2 GLU 33 HA -0.01 0.23 0.84 -0.75 4.29 4.59 1g6pA2 GLU 33 HB2 -0.20 0.11 -0.02 -0.04 2.09 1.94 1g6pA2 GLU 33 HB3 -0.16 -0.09 -0.12 -0.04 1.99 1.59 1g6pA2 GLU 33 HG2 -0.13 -0.01 0.04 -0.04 2.34 2.20 1g6pA2 GLU 33 HG3 -0.11 0.05 -0.14 -0.04 2.34 2.10 1g6pA2 MET 34 H 0.02 0.22 -0.02 -0.55 8.47 8.14 1g6pA2 MET 34 HA -0.00 0.27 0.92 -0.75 4.52 4.95 1g6pA2 MET 34 HB2 0.01 0.11 -0.08 -0.04 2.15 2.15 1g6pA2 MET 34 HB3 0.03 -0.14 -0.06 -0.04 2.03 1.82 1g6pA2 MET 34 HG2 0.03 -0.14 0.04 -0.04 2.63 2.51 1g6pA2 MET 34 HG3 0.02 -0.02 0.16 -0.04 2.56 2.68 1g6pA2 MET 34 HE3 0.04 0.01 0.00 -0.04 2.10 2.11 1g6pA2 GLU 35 H 0.02 0.15 0.11 -0.55 8.60 8.34 1g6pA2 GLU 35 HA 0.02 0.27 0.85 -0.75 4.29 4.68 1g6pA2 GLU 35 HB2 0.01 0.04 0.18 -0.04 2.09 2.28 1g6pA2 GLU 35 HB3 0.00 0.05 -0.05 -0.04 1.99 1.94 1g6pA2 GLU 35 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 1g6pA2 GLU 35 HG3 0.01 0.03 -0.00 -0.04 2.34 2.33 1g6pA2 GLY 36 H 0.06 -0.08 -0.10 -0.55 8.43 7.76 1g6pA2 GLY 36 HA2 0.05 0.28 0.96 -0.51 4.01 4.78 1g6pA2 GLY 36 HA3 0.07 0.01 0.31 -0.51 4.01 3.88 1g6pA2 PHE 37 H 0.13 -0.01 -0.05 -0.55 8.34 7.86 1g6pA2 PHE 37 HA -0.01 0.15 0.41 -0.75 4.62 4.42 1g6pA2 PHE 37 HB2 -0.01 0.17 -0.11 -0.04 3.15 3.16 1g6pA2 PHE 37 HB3 -0.01 -0.04 0.08 -0.04 3.06 3.04 1g6pA2 PHE 37 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.10 1g6pA2 PHE 37 HE2 -0.03 0.00 -0.12 -0.04 7.38 7.20 1g6pA2 PHE 37 HZ -0.03 -0.00 -0.09 -0.04 7.32 7.16 1g6pA2 LYS 38 H 0.17 0.27 -0.02 -0.55 8.42 8.28 1g6pA2 LYS 38 HA -0.12 0.15 0.98 -0.75 4.32 4.57 1g6pA2 LYS 38 HB2 -0.00 0.04 -0.02 -0.04 1.87 1.85 1g6pA2 LYS 38 HB3 0.04 -0.03 0.06 -0.04 1.79 1.83 1g6pA2 LYS 38 HG2 -0.01 0.05 -0.39 -0.04 1.46 1.07 1g6pA2 LYS 38 HG3 0.03 -0.13 -0.48 -0.04 1.46 0.84 1g6pA2 LYS 38 HD2 0.07 -0.08 -0.05 -0.04 1.69 1.59 1g6pA2 LYS 38 HD3 0.08 -0.00 0.02 -0.04 1.68 1.74 1g6pA2 LYS 38 HE2 0.14 -0.15 -0.31 -0.04 2.99 2.63 1g6pA2 LYS 38 HE3 0.30 0.17 -0.18 -0.04 2.99 3.24 1g6pA2 THR 39 H -0.22 0.26 0.11 -0.55 8.28 7.88 1g6pA2 THR 39 HA -0.27 0.19 0.42 -0.75 4.39 3.98 1g6pA2 THR 39 HB -0.12 -0.03 -0.13 -0.04 4.32 4.00 1g6pA2 THR 39 HG23 0.06 0.10 0.07 -0.04 1.22 1.41 1g6pA2 LEU 40 H -0.73 0.32 0.04 -0.55 8.37 7.46 1g6pA2 LEU 40 HA -0.33 0.09 0.87 -0.75 4.35 4.23 1g6pA2 LEU 40 HB2 -2.37 0.11 0.12 -0.04 1.64 -0.53 1g6pA2 LEU 40 HB3 -0.32 -0.05 -0.08 -0.04 1.64 1.15 1g6pA2 LEU 40 HG 0.02 0.06 -0.14 -0.04 1.64 1.55 1g6pA2 LEU 40 HD13 -0.11 -0.02 -0.11 -0.04 0.93 0.64 1g6pA2 LEU 40 HD23 -0.44 0.04 -0.43 -0.04 0.89 0.02 1g6pA2 LYS 41 H -0.19 0.20 -0.00 -0.55 8.42 7.88 1g6pA2 LYS 41 HA -0.07 0.22 0.51 -0.75 4.32 4.23 1g6pA2 LYS 41 HB2 -0.09 -0.06 -0.11 -0.04 1.87 1.57 1g6pA2 LYS 41 HB3 -0.05 0.09 0.05 -0.04 1.79 1.84 1g6pA2 LYS 41 HG2 -0.12 -0.03 -0.04 -0.04 1.46 1.23 1g6pA2 LYS 41 HG3 -0.06 0.08 -0.06 -0.04 1.46 1.37 1g6pA2 LYS 41 HD2 -0.07 0.08 -0.23 -0.04 1.69 1.43 1g6pA2 LYS 41 HD3 -0.16 -0.12 -0.36 -0.04 1.68 1.00 1g6pA2 LYS 41 HE2 -0.14 0.02 -0.17 -0.04 2.99 2.66 1g6pA2 LYS 41 HE3 -0.01 0.04 -0.10 -0.04 2.99 2.87 1g6pA2 GLU 42 H -0.12 -0.06 -0.45 -0.55 8.60 7.42 1g6pA2 GLU 42 HA -0.11 -0.19 -0.25 -0.75 4.29 2.98 1g6pA2 GLU 42 HB2 -0.11 0.25 -0.01 -0.04 2.09 2.18 1g6pA2 GLU 42 HB3 -0.21 0.18 -0.52 -0.04 1.99 1.40 1g6pA2 GLU 42 HG2 0.24 -0.22 -0.07 -0.04 2.34 2.24 1g6pA2 GLU 42 HG3 0.11 -0.06 -0.47 -0.04 2.34 1.89 1g6pA2 GLY 43 H -0.12 -0.16 -0.79 -0.55 8.43 6.81 1g6pA2 GLY 43 HA2 -0.17 0.33 0.80 -0.51 4.01 4.46 1g6pA2 GLY 43 HA3 -0.13 0.01 0.31 -0.51 4.01 3.70 1g6pA2 GLN 44 H -0.13 0.02 0.08 -0.55 8.47 7.90 1g6pA2 GLN 44 HA -0.09 0.25 0.79 -0.75 4.36 4.57 1g6pA2 GLN 44 HB2 -0.12 -0.10 0.02 -0.04 2.15 1.91 1g6pA2 GLN 44 HB3 -0.10 0.20 0.32 -0.04 2.02 2.40 1g6pA2 GLN 44 HG2 -0.08 0.34 -0.59 -0.04 2.40 2.03 1g6pA2 GLN 44 HG3 -0.11 -0.29 -0.22 -0.04 2.39 1.73 1g6pA2 GLN 44 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 1g6pA2 GLN 44 HE22 -0.05 0.08 -0.02 -0.04 7.69 7.66 1g6pA2 VAL 45 H -0.10 0.44 0.23 -0.55 8.24 8.27 1g6pA2 VAL 45 HA -0.12 0.25 1.09 -0.75 4.13 4.60 1g6pA2 VAL 45 HB -0.07 -0.03 -0.08 -0.04 2.12 1.90 1g6pA2 VAL 45 HG13 -0.06 -0.02 -0.01 -0.04 0.97 0.84 1g6pA2 VAL 45 HG23 -0.06 -0.00 -0.08 -0.04 0.95 0.76 1g6pA2 VAL 46 H -0.19 0.14 -0.52 -0.55 8.24 7.12 1g6pA2 VAL 46 HA -0.13 0.11 0.95 -0.75 4.13 4.31 1g6pA2 VAL 46 HB -0.33 -0.08 -0.19 -0.04 2.12 1.48 1g6pA2 VAL 46 HG13 -0.21 -0.02 -0.25 -0.04 0.97 0.44 1g6pA2 VAL 46 HG23 -0.16 -0.01 -0.04 -0.04 0.95 0.69 1g6pA2 GLU 47 H -0.04 0.36 -0.12 -0.55 8.60 8.25 1g6pA2 GLU 47 HA 0.05 0.24 1.26 -0.75 4.29 5.10 1g6pA2 GLU 47 HB2 -0.01 -0.04 -0.13 -0.04 2.09 1.87 1g6pA2 GLU 47 HB3 0.01 -0.15 0.13 -0.04 1.99 1.95 1g6pA2 GLU 47 HG2 0.00 -0.10 -0.00 -0.04 2.34 2.20 1g6pA2 GLU 47 HG3 0.04 0.16 0.01 -0.04 2.34 2.50 1g6pA2 PHE 48 H 0.41 0.03 -0.71 -0.55 8.34 7.52 1g6pA2 PHE 48 HA 0.04 0.38 0.93 -0.75 4.62 5.21 1g6pA2 PHE 48 HB2 0.03 0.10 0.16 -0.04 3.15 3.40 1g6pA2 PHE 48 HB3 0.01 -0.16 -0.23 -0.04 3.06 2.63 1g6pA2 PHE 48 HD2 0.01 -0.03 -0.24 -0.04 7.28 6.98 1g6pA2 PHE 48 HE2 0.02 -0.00 -0.30 -0.04 7.38 7.05 1g6pA2 PHE 48 HZ 0.02 -0.02 -0.33 -0.04 7.32 6.95 1g6pA2 GLU 49 H 0.02 0.25 0.34 -0.55 8.60 8.66 1g6pA2 GLU 49 HA -0.25 0.30 0.92 -0.75 4.29 4.51 1g6pA2 GLU 49 HB2 -0.07 0.06 0.08 -0.04 2.09 2.12 1g6pA2 GLU 49 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.96 1g6pA2 GLU 49 HG2 0.07 -0.27 0.19 -0.04 2.34 2.29 1g6pA2 GLU 49 HG3 -0.02 0.02 -0.18 -0.04 2.34 2.11 1g6pA2 ILE 50 H -0.25 0.28 0.11 -0.55 8.25 7.84 1g6pA2 ILE 50 HA -0.19 0.26 0.83 -0.75 4.18 4.33 1g6pA2 ILE 50 HB -0.15 0.04 -0.27 -0.04 1.89 1.46 1g6pA2 ILE 50 HG12 -0.22 0.04 0.06 -0.04 1.49 1.33 1g6pA2 ILE 50 HG13 -0.21 0.00 -0.16 -0.04 1.21 0.81 1g6pA2 ILE 50 HG23 -0.46 -0.01 -0.52 -0.04 0.93 -0.10 1g6pA2 ILE 50 HD13 -0.97 0.00 -0.32 -0.04 0.88 -0.45 1g6pA2 GLN 51 H -0.06 0.47 0.24 -0.55 8.47 8.57 1g6pA2 GLN 51 HA -0.04 0.21 0.89 -0.75 4.36 4.67 1g6pA2 GLN 51 HB2 -0.02 -0.02 -0.02 -0.04 2.15 2.05 1g6pA2 GLN 51 HB3 -0.02 0.07 -0.00 -0.04 2.02 2.03 1g6pA2 GLN 51 HG2 -0.02 0.03 0.03 -0.04 2.40 2.40 1g6pA2 GLN 51 HG3 -0.04 0.11 -0.18 -0.04 2.39 2.24 1g6pA2 GLN 51 HE21 -0.03 0.03 -0.07 -0.04 6.97 6.86 1g6pA2 GLN 51 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.59 1g6pA2 GLU 52 H -0.01 0.20 0.13 -0.55 8.60 8.37 1g6pA2 GLU 52 HA 0.00 0.24 0.71 -0.75 4.29 4.49 1g6pA2 GLU 52 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.12 1g6pA2 GLU 52 HB3 -0.00 0.16 -0.11 -0.04 1.99 2.01 1g6pA2 GLU 52 HG2 0.00 -0.01 -0.19 -0.04 2.34 2.10 1g6pA2 GLU 52 HG3 -0.01 -0.11 -0.33 -0.04 2.34 1.85 1g6pA2 GLY 53 H 0.01 0.20 -0.12 -0.55 8.43 7.97 1g6pA2 GLY 53 HA2 0.00 0.25 0.85 -0.51 4.01 4.61 1g6pA2 GLY 53 HA3 0.01 -0.09 0.33 -0.51 4.01 3.75 1g6pA2 LYS 54 H 0.01 0.11 0.12 -0.55 8.42 8.10 1g6pA2 LYS 54 HA 0.00 0.11 0.41 -0.75 4.32 4.09 1g6pA2 LYS 54 HB2 0.01 -0.05 0.07 -0.04 1.87 1.87 1g6pA2 LYS 54 HB3 0.01 0.04 0.09 -0.04 1.79 1.88 1g6pA2 LYS 54 HG2 0.01 -0.07 0.11 -0.04 1.46 1.47 1g6pA2 LYS 54 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1g6pA2 LYS 54 HD2 0.00 0.05 0.06 -0.04 1.69 1.76 1g6pA2 LYS 54 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1g6pA2 LYS 54 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1g6pA2 LYS 54 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1g6pA2 LYS 55 H 0.01 -0.11 -0.39 -0.55 8.42 7.37 1g6pA2 LYS 55 HA -0.01 0.24 0.83 -0.75 4.32 4.63 1g6pA2 LYS 55 HB2 0.03 0.01 0.12 -0.04 1.87 1.98 1g6pA2 LYS 55 HB3 -0.03 -0.01 0.14 -0.04 1.79 1.85 1g6pA2 LYS 55 HG2 0.00 0.05 -0.04 -0.04 1.46 1.43 1g6pA2 LYS 55 HG3 0.02 -0.06 -0.30 -0.04 1.46 1.07 1g6pA2 LYS 55 HD2 0.07 0.01 -0.04 -0.04 1.69 1.69 1g6pA2 LYS 55 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.68 1g6pA2 LYS 55 HE2 0.26 -0.01 -0.03 -0.04 2.99 3.17 1g6pA2 LYS 55 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 1g6pA2 GLY 56 H -0.02 0.06 0.06 -0.55 8.43 7.99 1g6pA2 GLY 56 HA2 -0.01 0.28 0.88 -0.51 4.01 4.65 1g6pA2 GLY 56 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 1g6pA2 PRO 57 HA 0.00 0.26 0.33 -0.51 4.44 4.52 1g6pA2 PRO 57 HB2 0.02 -0.01 0.08 -0.04 2.28 2.33 1g6pA2 PRO 57 HB3 -0.00 0.03 -0.10 -0.04 2.02 1.91 1g6pA2 PRO 57 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 1g6pA2 PRO 57 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1g6pA2 PRO 57 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 1g6pA2 PRO 57 HD3 0.00 0.13 0.22 -0.04 3.65 3.97 1g6pA2 GLN 58 H 0.01 0.61 0.44 -0.55 8.47 8.98 1g6pA2 GLN 58 HA 0.05 0.17 1.11 -0.75 4.36 4.93 1g6pA2 GLN 58 HB2 0.14 -0.02 -0.04 -0.04 2.15 2.19 1g6pA2 GLN 58 HB3 0.06 -0.04 0.09 -0.04 2.02 2.09 1g6pA2 GLN 58 HG2 0.00 -0.17 0.38 -0.04 2.40 2.56 1g6pA2 GLN 58 HG3 0.01 -0.15 0.05 -0.04 2.39 2.26 1g6pA2 GLN 58 HE21 0.02 -0.06 -0.43 -0.04 6.97 6.45 1g6pA2 GLN 58 HE22 0.03 -0.07 -0.12 -0.04 7.69 7.49 1g6pA2 ALA 59 H 0.04 0.19 0.17 -0.55 8.40 8.26 1g6pA2 ALA 59 HA -0.10 0.34 0.63 -0.75 4.34 4.46 1g6pA2 ALA 59 HB3 0.26 -0.02 -0.05 -0.04 1.41 1.55 1g6pA2 ALA 60 H -0.02 0.48 0.36 -0.55 8.40 8.68 1g6pA2 ALA 60 HA -0.02 0.16 0.90 -0.75 4.34 4.63 1g6pA2 ALA 60 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1g6pA2 HIS 61 H 0.09 0.03 0.25 -0.55 8.41 8.24 1g6pA2 HIS 61 HA 0.02 0.25 0.98 -0.75 4.63 5.13 1g6pA2 HIS 61 HB2 -0.00 -0.12 0.15 -0.04 3.26 3.25 1g6pA2 HIS 61 HB3 0.03 0.08 0.06 -0.04 3.20 3.33 1g6pA2 HIS 61 HD2 -0.01 -0.06 -0.09 -0.04 6.97 6.76 1g6pA2 HIS 61 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 1g6pA2 VAL 62 H 0.07 0.55 0.24 -0.55 8.24 8.55 1g6pA2 VAL 62 HA 0.16 0.13 0.94 -0.75 4.13 4.61 1g6pA2 VAL 62 HB 0.07 -0.00 -0.41 -0.04 2.12 1.74 1g6pA2 VAL 62 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.70 1g6pA2 VAL 62 HG23 0.18 -0.02 -0.52 -0.04 0.95 0.55 1g6pA2 LYS 63 H 0.04 0.28 0.14 -0.55 8.42 8.33 1g6pA2 LYS 63 HA -0.04 0.16 0.88 -0.75 4.32 4.56 1g6pA2 LYS 63 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 1g6pA2 LYS 63 HB3 -0.04 -0.02 0.19 -0.04 1.79 1.89 1g6pA2 LYS 63 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.37 1g6pA2 LYS 63 HG3 0.06 -0.11 -0.59 -0.04 1.46 0.78 1g6pA2 LYS 63 HD2 0.06 -0.03 -0.09 -0.04 1.69 1.59 1g6pA2 LYS 63 HD3 0.03 0.11 0.02 -0.04 1.68 1.80 1g6pA2 LYS 63 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1g6pA2 LYS 63 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1g6pA2 VAL 64 H -0.15 0.23 0.24 -0.55 8.24 8.01 1g6pA2 VAL 64 HA -0.15 0.12 1.15 -0.75 4.13 4.50 1g6pA2 VAL 64 HB -0.31 -0.05 0.06 -0.04 2.12 1.79 1g6pA2 VAL 64 HG13 -0.44 0.01 -0.11 -0.04 0.97 0.39 1g6pA2 VAL 64 HG23 -0.21 0.03 0.04 -0.04 0.95 0.77 1g6pA2 VAL 65 H -0.13 0.58 0.49 -0.55 8.24 8.64 1g6pA2 VAL 65 HA -0.08 0.11 0.73 -0.75 4.13 4.13 1g6pA2 VAL 65 HB -0.05 -0.09 0.06 -0.04 2.12 2.01 1g6pA2 VAL 65 HG13 -0.05 0.04 -0.55 -0.04 0.97 0.36 1g6pA2 VAL 65 HG23 -0.06 -0.00 -0.51 -0.04 0.95 0.33 1g6pA2 GLU 66 H -0.05 0.11 0.07 -0.55 8.60 8.18 1g6pA2 GLU 66 HA -0.06 0.13 0.78 -0.75 4.29 4.39 1g6pA2 GLU 66 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 1g6pA2 GLU 66 HB3 -0.04 0.06 -0.06 -0.04 1.99 1.90 1g6pA2 GLU 66 HG2 -0.04 -0.08 -0.02 -0.04 2.34 2.17 1g6pA2 GLU 66 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36