============================================================================= 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 -3.569 -2.093 10.115 -99.200 -91.000 TRP6 7 1.020 -4.970 -1.293 11.834 -99.200 -91.000 PHE 8 1.000 -0.573 6.690 5.154 -99.200 -91.000 TYR 14 0.840 7.096 1.943 6.974 -99.200 -91.000 PHE 16 1.000 1.686 -3.169 8.774 -99.200 -91.000 PHE 26 1.000 4.028 -6.768 5.954 -99.200 -91.000 HIS 28 0.900 10.302 0.177 3.268 -99.200 -91.000 TRP 29 1.040 10.173 5.180 2.078 -99.200 -91.000 TRP6 29 1.020 11.105 4.530 4.146 -99.200 -91.000 PHE 37 1.000 1.490 15.212 2.832 -99.200 -91.000 PHE 48 1.000 -1.888 -3.817 -3.236 -99.200 -91.000 HIS 61 0.900 4.584 1.305 -9.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g6pA6 MET 1 HA 0.09 -0.08 0.06 -0.75 4.52 3.83 1g6pA6 MET 1 HB2 0.05 -0.03 -0.02 -0.04 2.15 2.11 1g6pA6 MET 1 HB3 0.03 -0.03 0.03 -0.04 2.03 2.02 1g6pA6 MET 1 HG2 0.05 -0.01 0.02 -0.04 2.63 2.66 1g6pA6 MET 1 HG3 0.03 -0.01 -0.02 -0.04 2.56 2.52 1g6pA6 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1g6pA6 ARG 2 H 0.22 0.35 0.22 -0.55 8.46 8.70 1g6pA6 ARG 2 HA 0.04 -0.00 0.84 -0.75 4.34 4.46 1g6pA6 ARG 2 HB2 0.05 -0.08 0.03 -0.04 1.90 1.86 1g6pA6 ARG 2 HB3 -0.01 0.07 0.09 -0.04 1.80 1.92 1g6pA6 ARG 2 HG2 0.01 0.02 0.20 -0.04 1.67 1.86 1g6pA6 ARG 2 HG3 0.04 0.03 -0.42 -0.04 1.67 1.28 1g6pA6 ARG 2 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 1g6pA6 ARG 2 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.06 1g6pA6 GLY 3 H -0.33 0.47 0.15 -0.55 8.43 8.17 1g6pA6 GLY 3 HA2 -0.03 0.03 1.00 -0.51 4.01 4.51 1g6pA6 GLY 3 HA3 -0.63 0.01 0.43 -0.51 4.01 3.31 1g6pA6 LYS 4 H -0.20 0.56 0.41 -0.55 8.42 8.64 1g6pA6 LYS 4 HA -0.12 0.23 1.21 -0.75 4.32 4.88 1g6pA6 LYS 4 HB2 -0.05 0.05 -0.12 -0.04 1.87 1.72 1g6pA6 LYS 4 HB3 -0.06 -0.01 -0.08 -0.04 1.79 1.59 1g6pA6 LYS 4 HG2 -0.07 0.12 0.02 -0.04 1.46 1.50 1g6pA6 LYS 4 HG3 -0.05 0.05 -0.06 -0.04 1.46 1.36 1g6pA6 LYS 4 HD2 -0.03 0.04 -0.03 -0.04 1.69 1.62 1g6pA6 LYS 4 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.51 1g6pA6 LYS 4 HE2 -0.05 -0.01 -0.11 -0.04 2.99 2.78 1g6pA6 LYS 4 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1g6pA6 VAL 5 H -0.09 0.69 0.29 -0.55 8.24 8.58 1g6pA6 VAL 5 HA -0.02 0.12 1.08 -0.75 4.13 4.56 1g6pA6 VAL 5 HB -0.05 -0.27 -0.11 -0.04 2.12 1.65 1g6pA6 VAL 5 HG13 0.07 -0.04 -0.10 -0.04 0.97 0.86 1g6pA6 VAL 5 HG23 -0.05 0.02 -0.31 -0.04 0.95 0.57 1g6pA6 LYS 6 H 0.01 0.30 0.30 -0.55 8.42 8.47 1g6pA6 LYS 6 HA -0.43 0.41 1.01 -0.75 4.32 4.56 1g6pA6 LYS 6 HB2 -0.50 0.00 0.02 -0.04 1.87 1.36 1g6pA6 LYS 6 HB3 -0.12 -0.03 -0.21 -0.04 1.79 1.39 1g6pA6 LYS 6 HG2 0.18 -0.05 -0.37 -0.04 1.46 1.18 1g6pA6 LYS 6 HG3 0.35 0.01 -0.10 -0.04 1.46 1.69 1g6pA6 LYS 6 HD2 0.70 -0.03 -0.12 -0.04 1.69 2.20 1g6pA6 LYS 6 HD3 0.19 0.01 -0.14 -0.04 1.68 1.69 1g6pA6 LYS 6 HE2 0.16 -0.01 -0.12 -0.04 2.99 2.98 1g6pA6 LYS 6 HE3 0.35 -0.06 -0.33 -0.04 2.99 2.91 1g6pA6 TRP 7 H 0.14 0.35 0.35 -0.55 7.97 8.27 1g6pA6 TRP 7 HA 0.10 0.16 0.73 -0.75 4.62 4.86 1g6pA6 TRP 7 HB2 0.03 -0.13 0.06 -0.04 3.23 3.15 1g6pA6 TRP 7 HB3 -0.02 0.04 0.04 -0.04 3.23 3.25 1g6pA6 TRP 7 HD1 0.51 -0.04 -0.13 -0.04 7.22 7.52 1g6pA6 TRP 7 HE1 0.17 -0.01 -0.06 -0.04 10.20 10.25 1g6pA6 TRP 7 HE3 0.07 -0.09 0.15 -0.04 7.59 7.68 1g6pA6 TRP 7 HZ2 0.08 -0.04 0.01 -0.04 7.44 7.45 1g6pA6 TRP 7 HZ3 0.05 -0.05 0.05 -0.04 7.13 7.15 1g6pA6 TRP 7 HH2 0.05 -0.04 0.03 -0.04 7.19 7.19 1g6pA6 PHE 8 H 0.38 0.26 0.14 -0.55 8.34 8.57 1g6pA6 PHE 8 HA 0.09 0.23 1.00 -0.75 4.62 5.18 1g6pA6 PHE 8 HB2 0.07 -0.12 -0.20 -0.04 3.15 2.86 1g6pA6 PHE 8 HB3 0.08 0.03 -0.04 -0.04 3.06 3.09 1g6pA6 PHE 8 HD2 0.07 -0.05 -0.17 -0.04 7.28 7.08 1g6pA6 PHE 8 HE2 0.06 -0.04 -0.24 -0.04 7.38 7.12 1g6pA6 PHE 8 HZ 0.07 0.12 -0.07 -0.04 7.32 7.39 1g6pA6 ASP 9 H -0.81 1.04 0.26 -0.55 8.40 8.33 1g6pA6 ASP 9 HA -0.11 0.08 0.88 -0.75 4.63 4.72 1g6pA6 ASP 9 HB2 -0.16 -0.07 -0.37 -0.04 2.71 2.08 1g6pA6 ASP 9 HB3 -0.27 0.01 -0.09 -0.04 2.70 2.30 1g6pA6 SER 10 H -0.03 0.10 0.05 -0.55 8.46 8.03 1g6pA6 SER 10 HA 0.02 -0.02 0.39 -0.75 4.49 4.13 1g6pA6 SER 10 HB2 -0.05 0.23 -0.39 -0.04 3.95 3.70 1g6pA6 SER 10 HB3 0.00 -0.17 0.08 -0.04 3.93 3.81 1g6pA6 LYS 11 H 0.02 0.11 0.14 -0.55 8.42 8.13 1g6pA6 LYS 11 HA 0.21 0.13 0.42 -0.75 4.32 4.33 1g6pA6 LYS 11 HB2 -0.28 0.00 0.12 -0.04 1.87 1.66 1g6pA6 LYS 11 HB3 -0.84 0.03 0.14 -0.04 1.79 1.08 1g6pA6 LYS 11 HG2 0.01 -0.07 0.12 -0.04 1.46 1.49 1g6pA6 LYS 11 HG3 -0.04 0.03 0.06 -0.04 1.46 1.47 1g6pA6 LYS 11 HD2 0.40 0.03 0.01 -0.04 1.69 2.09 1g6pA6 LYS 11 HD3 0.22 0.01 -0.06 -0.04 1.68 1.82 1g6pA6 LYS 11 HE2 0.15 -0.04 -0.03 -0.04 2.99 3.02 1g6pA6 LYS 11 HE3 0.18 0.01 0.00 -0.04 2.99 3.14 1g6pA6 LYS 12 H -0.01 -0.02 -0.22 -0.55 8.42 7.62 1g6pA6 LYS 12 HA 0.06 0.10 0.58 -0.75 4.32 4.30 1g6pA6 LYS 12 HB2 0.23 0.07 0.19 -0.04 1.87 2.32 1g6pA6 LYS 12 HB3 0.09 0.00 0.08 -0.04 1.79 1.92 1g6pA6 LYS 12 HG2 -0.05 -0.11 0.10 -0.04 1.46 1.35 1g6pA6 LYS 12 HG3 -0.14 0.03 0.04 -0.04 1.46 1.35 1g6pA6 LYS 12 HD2 -0.12 0.07 -0.01 -0.04 1.69 1.59 1g6pA6 LYS 12 HD3 -0.13 -0.05 -0.14 -0.04 1.68 1.32 1g6pA6 LYS 12 HE2 -0.13 -0.07 0.01 -0.04 2.99 2.77 1g6pA6 LYS 12 HE3 -0.13 0.01 0.01 -0.04 2.99 2.84 1g6pA6 GLY 13 H 0.15 0.27 0.30 -0.55 8.43 8.60 1g6pA6 GLY 13 HA2 0.12 0.05 0.13 -0.51 4.01 3.79 1g6pA6 GLY 13 HA3 0.14 -0.19 0.21 -0.51 4.01 3.65 1g6pA6 TYR 14 H -0.34 0.40 0.08 -0.55 8.29 7.88 1g6pA6 TYR 14 HA -0.17 0.11 0.52 -0.75 4.56 4.27 1g6pA6 TYR 14 HB2 -0.07 0.22 0.15 -0.04 3.06 3.31 1g6pA6 TYR 14 HB3 -0.25 -0.18 0.08 -0.04 2.98 2.60 1g6pA6 TYR 14 HD2 -0.07 0.00 0.13 -0.04 7.15 7.17 1g6pA6 TYR 14 HE2 -0.37 -0.08 0.08 -0.04 6.85 6.43 1g6pA6 GLY 15 H -0.06 0.48 0.27 -0.55 8.43 8.57 1g6pA6 GLY 15 HA2 -0.29 0.00 0.15 -0.51 4.01 3.36 1g6pA6 GLY 15 HA3 -0.06 0.23 0.74 -0.51 4.01 4.42 1g6pA6 PHE 16 H 0.21 0.61 0.25 -0.55 8.34 8.86 1g6pA6 PHE 16 HA 0.32 0.17 1.00 -0.75 4.62 5.36 1g6pA6 PHE 16 HB2 0.60 -0.12 0.11 -0.04 3.15 3.71 1g6pA6 PHE 16 HB3 0.43 0.19 0.10 -0.04 3.06 3.73 1g6pA6 PHE 16 HD2 0.29 0.06 0.07 -0.04 7.28 7.67 1g6pA6 PHE 16 HE2 -0.24 -0.01 -0.02 -0.04 7.38 7.07 1g6pA6 PHE 16 HZ -0.18 -0.01 -0.04 -0.04 7.32 7.05 1g6pA6 ILE 17 H 0.34 0.25 -0.17 -0.55 8.25 8.13 1g6pA6 ILE 17 HA 0.13 0.08 1.06 -0.75 4.18 4.70 1g6pA6 ILE 17 HB 0.43 -0.08 -0.16 -0.04 1.89 2.05 1g6pA6 ILE 17 HG12 0.22 -0.11 -0.59 -0.04 1.49 0.97 1g6pA6 ILE 17 HG13 0.28 0.04 -0.27 -0.04 1.21 1.23 1g6pA6 ILE 17 HG23 -0.33 0.00 -0.03 -0.04 0.93 0.52 1g6pA6 ILE 17 HD13 0.11 0.00 -0.20 -0.04 0.88 0.76 1g6pA6 THR 18 H -0.01 0.93 0.28 -0.55 8.28 8.94 1g6pA6 THR 18 HA 0.10 0.16 0.96 -0.75 4.39 4.84 1g6pA6 THR 18 HB -0.01 -0.12 -0.09 -0.04 4.32 4.06 1g6pA6 THR 18 HG23 0.03 0.05 -0.36 -0.04 1.22 0.89 1g6pA6 LYS 19 H 0.12 0.16 -0.75 -0.55 8.42 7.39 1g6pA6 LYS 19 HA 0.46 0.06 0.36 -0.75 4.32 4.45 1g6pA6 LYS 19 HB2 0.04 0.08 -0.05 -0.04 1.87 1.90 1g6pA6 LYS 19 HB3 0.05 -0.14 -0.04 -0.04 1.79 1.62 1g6pA6 LYS 19 HG2 0.00 0.07 0.01 -0.04 1.46 1.50 1g6pA6 LYS 19 HG3 0.04 -0.32 0.04 -0.04 1.46 1.18 1g6pA6 LYS 19 HD2 0.04 -0.08 -0.17 -0.04 1.69 1.44 1g6pA6 LYS 19 HD3 0.11 0.11 -0.12 -0.04 1.68 1.74 1g6pA6 LYS 19 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.95 1g6pA6 LYS 19 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1g6pA6 ASP 20 H 0.24 0.30 0.44 -0.55 8.40 8.83 1g6pA6 ASP 20 HA 0.04 0.13 0.38 -0.75 4.63 4.43 1g6pA6 ASP 20 HB2 0.07 0.13 0.16 -0.04 2.71 3.03 1g6pA6 ASP 20 HB3 0.05 -0.17 -0.01 -0.04 2.70 2.53 1g6pA6 GLU 21 H 0.03 -0.05 0.32 -0.55 8.60 8.35 1g6pA6 GLU 21 HA 0.00 0.24 0.95 -0.75 4.29 4.72 1g6pA6 GLU 21 HB2 0.00 0.02 0.02 -0.04 2.09 2.10 1g6pA6 GLU 21 HB3 0.01 -0.00 -0.06 -0.04 1.99 1.89 1g6pA6 GLU 21 HG2 0.01 0.00 0.00 -0.04 2.34 2.31 1g6pA6 GLU 21 HG3 0.01 -0.14 0.16 -0.04 2.34 2.33 1g6pA6 GLY 22 H 0.02 -0.06 0.23 -0.55 8.43 8.08 1g6pA6 GLY 22 HA2 0.01 0.26 0.99 -0.51 4.01 4.77 1g6pA6 GLY 22 HA3 0.01 -0.04 0.32 -0.51 4.01 3.78 1g6pA6 GLY 23 H 0.03 0.20 0.17 -0.55 8.43 8.27 1g6pA6 GLY 23 HA2 -0.01 0.21 0.68 -0.51 4.01 4.38 1g6pA6 GLY 23 HA3 0.00 -0.05 0.39 -0.51 4.01 3.85 1g6pA6 ASP 24 H -0.05 0.25 0.18 -0.55 8.40 8.23 1g6pA6 ASP 24 HA 0.05 0.07 0.87 -0.75 4.63 4.86 1g6pA6 ASP 24 HB2 -0.05 -0.04 0.03 -0.04 2.71 2.60 1g6pA6 ASP 24 HB3 0.02 0.10 0.06 -0.04 2.70 2.84 1g6pA6 VAL 25 H 0.08 0.94 0.21 -0.55 8.24 8.93 1g6pA6 VAL 25 HA -0.41 0.34 0.91 -0.75 4.13 4.21 1g6pA6 VAL 25 HB 0.10 -0.10 -0.27 -0.04 2.12 1.81 1g6pA6 VAL 25 HG13 0.28 -0.03 -0.12 -0.04 0.97 1.06 1g6pA6 VAL 25 HG23 -0.18 0.08 -0.41 -0.04 0.95 0.40 1g6pA6 PHE 26 H -0.03 0.22 0.43 -0.55 8.34 8.41 1g6pA6 PHE 26 HA 0.42 0.25 1.11 -0.75 4.62 5.64 1g6pA6 PHE 26 HB2 0.02 -0.00 0.03 -0.04 3.15 3.17 1g6pA6 PHE 26 HB3 0.19 0.01 0.16 -0.04 3.06 3.38 1g6pA6 PHE 26 HD2 0.00 0.04 -0.06 -0.04 7.28 7.23 1g6pA6 PHE 26 HE2 -0.28 -0.02 -0.05 -0.04 7.38 6.99 1g6pA6 PHE 26 HZ -0.15 -0.02 -0.04 -0.04 7.32 7.07 1g6pA6 VAL 27 H 0.14 0.57 0.37 -0.55 8.24 8.77 1g6pA6 VAL 27 HA -0.08 0.12 0.73 -0.75 4.13 4.15 1g6pA6 VAL 27 HB 0.03 0.12 -0.03 -0.04 2.12 2.21 1g6pA6 VAL 27 HG13 0.17 0.04 -0.73 -0.04 0.97 0.40 1g6pA6 VAL 27 HG23 -0.05 -0.07 -0.54 -0.04 0.95 0.25 1g6pA6 HIS 28 H -0.28 0.08 0.14 -0.55 8.41 7.80 1g6pA6 HIS 28 HA -1.62 0.17 0.84 -0.75 4.63 3.26 1g6pA6 HIS 28 HB2 -0.67 0.01 0.13 -0.04 3.26 2.69 1g6pA6 HIS 28 HB3 -1.76 -0.05 -0.02 -0.04 3.20 1.33 1g6pA6 HIS 28 HD2 -0.52 -0.01 -0.03 -0.04 6.97 6.37 1g6pA6 HIS 28 HE1 -0.21 0.01 -0.04 -0.04 7.75 7.47 1g6pA6 TRP 29 H -0.22 -0.25 0.10 -0.55 7.97 7.05 1g6pA6 TRP 29 HA -0.02 -0.05 -0.54 -0.75 4.62 3.25 1g6pA6 TRP 29 HB2 -0.01 -0.09 -0.12 -0.04 3.23 2.98 1g6pA6 TRP 29 HB3 0.01 0.36 0.03 -0.04 3.23 3.58 1g6pA6 TRP 29 HD1 0.02 0.00 -0.11 -0.04 7.22 7.09 1g6pA6 TRP 29 HE1 0.08 0.01 -0.07 -0.04 10.20 10.19 1g6pA6 TRP 29 HE3 0.15 0.13 0.04 -0.04 7.59 7.87 1g6pA6 TRP 29 HZ2 0.05 -0.01 -0.04 -0.04 7.44 7.40 1g6pA6 TRP 29 HZ3 0.02 -0.02 0.01 -0.04 7.13 7.10 1g6pA6 TRP 29 HH2 -0.09 -0.01 -0.01 -0.04 7.19 7.03 1g6pA6 SER 30 H 0.19 0.10 0.10 -0.55 8.46 8.30 1g6pA6 SER 30 HA 0.15 0.46 1.03 -0.75 4.49 5.38 1g6pA6 SER 30 HB2 0.33 -0.03 0.09 -0.04 3.95 4.30 1g6pA6 SER 30 HB3 0.12 0.01 0.17 -0.04 3.93 4.19 1g6pA6 ALA 31 H 0.04 0.07 -0.28 -0.55 8.40 7.68 1g6pA6 ALA 31 HA -0.03 0.42 0.56 -0.75 4.34 4.54 1g6pA6 ALA 31 HB3 -0.07 -0.02 -0.03 -0.04 1.41 1.25 1g6pA6 ILE 32 H 0.08 0.04 -0.31 -0.55 8.25 7.51 1g6pA6 ILE 32 HA 0.12 0.20 0.71 -0.75 4.18 4.46 1g6pA6 ILE 32 HB 0.16 -0.00 -0.02 -0.04 1.89 1.99 1g6pA6 ILE 32 HG12 0.12 0.13 -0.40 -0.04 1.49 1.29 1g6pA6 ILE 32 HG13 0.07 0.15 -0.37 -0.04 1.21 1.02 1g6pA6 ILE 32 HG23 0.25 0.01 -0.33 -0.04 0.93 0.81 1g6pA6 ILE 32 HD13 0.26 0.03 -0.44 -0.04 0.88 0.68 1g6pA6 GLU 33 H 0.11 -0.01 0.01 -0.55 8.60 8.16 1g6pA6 GLU 33 HA 0.09 0.46 0.93 -0.75 4.29 5.02 1g6pA6 GLU 33 HB2 0.10 0.04 -0.10 -0.04 2.09 2.08 1g6pA6 GLU 33 HB3 0.11 -0.14 0.03 -0.04 1.99 1.95 1g6pA6 GLU 33 HG2 0.09 -0.13 -0.20 -0.04 2.34 2.07 1g6pA6 GLU 33 HG3 0.08 0.07 -0.11 -0.04 2.34 2.34 1g6pA6 MET 34 H 0.09 0.08 0.06 -0.55 8.47 8.15 1g6pA6 MET 34 HA 0.05 0.23 0.44 -0.75 4.52 4.49 1g6pA6 MET 34 HB2 0.07 0.18 -0.32 -0.04 2.15 2.04 1g6pA6 MET 34 HB3 0.07 -0.15 0.10 -0.04 2.03 2.00 1g6pA6 MET 34 HG2 0.05 -0.11 0.11 -0.04 2.63 2.64 1g6pA6 MET 34 HG3 0.05 0.09 0.15 -0.04 2.56 2.81 1g6pA6 MET 34 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.09 1g6pA6 GLU 35 H 0.06 0.18 0.11 -0.55 8.60 8.40 1g6pA6 GLU 35 HA 0.06 0.26 0.95 -0.75 4.29 4.80 1g6pA6 GLU 35 HB2 0.04 -0.00 0.12 -0.04 2.09 2.20 1g6pA6 GLU 35 HB3 0.02 0.04 0.22 -0.04 1.99 2.23 1g6pA6 GLU 35 HG2 0.06 -0.03 -0.36 -0.04 2.34 1.97 1g6pA6 GLU 35 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 1g6pA6 GLY 36 H 0.07 -0.04 -0.28 -0.55 8.43 7.63 1g6pA6 GLY 36 HA2 0.06 0.26 0.90 -0.51 4.01 4.72 1g6pA6 GLY 36 HA3 0.09 -0.04 0.36 -0.51 4.01 3.91 1g6pA6 PHE 37 H 0.19 0.17 0.12 -0.55 8.34 8.27 1g6pA6 PHE 37 HA 0.07 0.23 1.00 -0.75 4.62 5.16 1g6pA6 PHE 37 HB2 0.03 -0.02 -0.02 -0.04 3.15 3.10 1g6pA6 PHE 37 HB3 0.03 -0.01 0.10 -0.04 3.06 3.14 1g6pA6 PHE 37 HD2 0.04 0.02 -0.18 -0.04 7.28 7.11 1g6pA6 PHE 37 HE2 0.04 0.01 -0.04 -0.04 7.38 7.34 1g6pA6 PHE 37 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1g6pA6 LYS 38 H 0.14 0.40 0.22 -0.55 8.42 8.63 1g6pA6 LYS 38 HA 0.22 0.18 0.72 -0.75 4.32 4.68 1g6pA6 LYS 38 HB2 0.12 0.05 0.06 -0.04 1.87 2.06 1g6pA6 LYS 38 HB3 0.14 -0.10 -0.28 -0.04 1.79 1.51 1g6pA6 LYS 38 HG2 0.22 0.06 -0.37 -0.04 1.46 1.33 1g6pA6 LYS 38 HG3 0.15 -0.20 -0.15 -0.04 1.46 1.23 1g6pA6 LYS 38 HD2 0.17 0.19 0.08 -0.04 1.69 2.09 1g6pA6 LYS 38 HD3 0.21 -0.09 0.06 -0.04 1.68 1.82 1g6pA6 LYS 38 HE2 0.12 -0.18 -0.30 -0.04 2.99 2.59 1g6pA6 LYS 38 HE3 0.06 0.22 -0.03 -0.04 2.99 3.20 1g6pA6 THR 39 H 0.06 0.25 0.13 -0.55 8.28 8.18 1g6pA6 THR 39 HA -0.24 0.12 0.43 -0.75 4.39 3.94 1g6pA6 THR 39 HB -0.42 0.08 -0.12 -0.04 4.32 3.82 1g6pA6 THR 39 HG23 0.13 0.03 0.07 -0.04 1.22 1.41 1g6pA6 LEU 40 H -2.14 0.24 0.09 -0.55 8.37 6.02 1g6pA6 LEU 40 HA -0.16 0.22 0.89 -0.75 4.35 4.55 1g6pA6 LEU 40 HB2 0.20 0.06 -0.13 -0.04 1.64 1.72 1g6pA6 LEU 40 HB3 0.03 -0.18 -0.01 -0.04 1.64 1.44 1g6pA6 LEU 40 HG 0.69 0.08 -0.19 -0.04 1.64 2.18 1g6pA6 LEU 40 HD13 0.13 0.01 -0.17 -0.04 0.93 0.87 1g6pA6 LEU 40 HD23 0.14 0.07 -0.51 -0.04 0.89 0.56 1g6pA6 LYS 41 H -0.09 0.14 0.07 -0.55 8.42 7.99 1g6pA6 LYS 41 HA -0.09 0.25 0.65 -0.75 4.32 4.38 1g6pA6 LYS 41 HB2 -0.06 -0.05 -0.10 -0.04 1.87 1.62 1g6pA6 LYS 41 HB3 -0.05 0.09 0.06 -0.04 1.79 1.84 1g6pA6 LYS 41 HG2 -0.06 -0.04 0.00 -0.04 1.46 1.31 1g6pA6 LYS 41 HG3 -0.05 0.08 -0.04 -0.04 1.46 1.41 1g6pA6 LYS 41 HD2 -0.09 0.08 -0.30 -0.04 1.69 1.34 1g6pA6 LYS 41 HD3 -0.11 -0.11 -0.24 -0.04 1.68 1.18 1g6pA6 LYS 41 HE2 -0.06 0.03 -0.08 -0.04 2.99 2.84 1g6pA6 LYS 41 HE3 -0.05 0.02 -0.07 -0.04 2.99 2.86 1g6pA6 GLU 42 H -0.02 -0.05 -0.27 -0.55 8.60 7.72 1g6pA6 GLU 42 HA 0.00 -0.11 -0.17 -0.75 4.29 3.26 1g6pA6 GLU 42 HB2 -0.07 0.24 0.07 -0.04 2.09 2.29 1g6pA6 GLU 42 HB3 -0.08 0.11 -0.30 -0.04 1.99 1.68 1g6pA6 GLU 42 HG2 0.25 -0.22 -0.10 -0.04 2.34 2.23 1g6pA6 GLU 42 HG3 0.14 -0.12 -0.68 -0.04 2.34 1.63 1g6pA6 GLY 43 H -0.07 -0.14 -0.78 -0.55 8.43 6.89 1g6pA6 GLY 43 HA2 -0.13 0.45 0.82 -0.51 4.01 4.64 1g6pA6 GLY 43 HA3 -0.10 0.01 0.32 -0.51 4.01 3.73 1g6pA6 GLN 44 H -0.08 0.07 0.11 -0.55 8.47 8.03 1g6pA6 GLN 44 HA -0.06 0.25 0.76 -0.75 4.36 4.56 1g6pA6 GLN 44 HB2 -0.06 -0.09 -0.01 -0.04 2.15 1.95 1g6pA6 GLN 44 HB3 -0.05 0.17 0.30 -0.04 2.02 2.40 1g6pA6 GLN 44 HG2 -0.05 0.37 -0.56 -0.04 2.40 2.11 1g6pA6 GLN 44 HG3 -0.06 -0.31 -0.21 -0.04 2.39 1.78 1g6pA6 GLN 44 HE21 -0.04 0.10 -0.01 -0.04 6.97 6.98 1g6pA6 GLN 44 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.60 1g6pA6 VAL 45 H -0.06 0.45 0.24 -0.55 8.24 8.32 1g6pA6 VAL 45 HA -0.11 0.23 1.13 -0.75 4.13 4.63 1g6pA6 VAL 45 HB -0.05 -0.22 -0.09 -0.04 2.12 1.73 1g6pA6 VAL 45 HG13 -0.06 0.01 0.03 -0.04 0.97 0.91 1g6pA6 VAL 45 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.73 1g6pA6 VAL 46 H -0.23 0.22 -0.25 -0.55 8.24 7.43 1g6pA6 VAL 46 HA -0.09 0.12 0.92 -0.75 4.13 4.32 1g6pA6 VAL 46 HB -0.33 -0.07 -0.19 -0.04 2.12 1.49 1g6pA6 VAL 46 HG13 -0.23 -0.03 -0.22 -0.04 0.97 0.45 1g6pA6 VAL 46 HG23 -0.06 -0.03 -0.02 -0.04 0.95 0.80 1g6pA6 GLU 47 H -0.03 0.31 -0.13 -0.55 8.60 8.20 1g6pA6 GLU 47 HA 0.04 0.30 1.20 -0.75 4.29 5.08 1g6pA6 GLU 47 HB2 0.02 -0.12 -0.07 -0.04 2.09 1.88 1g6pA6 GLU 47 HB3 0.05 -0.01 0.11 -0.04 1.99 2.10 1g6pA6 GLU 47 HG2 0.04 0.33 0.12 -0.04 2.34 2.79 1g6pA6 GLU 47 HG3 0.01 -0.07 -0.08 -0.04 2.34 2.16 1g6pA6 PHE 48 H 0.38 0.08 -0.71 -0.55 8.34 7.53 1g6pA6 PHE 48 HA 0.05 0.41 0.89 -0.75 4.62 5.22 1g6pA6 PHE 48 HB2 0.04 0.02 0.14 -0.04 3.15 3.32 1g6pA6 PHE 48 HB3 0.04 -0.14 -0.23 -0.04 3.06 2.69 1g6pA6 PHE 48 HD2 0.02 0.02 -0.25 -0.04 7.28 7.03 1g6pA6 PHE 48 HE2 0.01 0.01 -0.37 -0.04 7.38 6.99 1g6pA6 PHE 48 HZ -0.01 -0.08 -0.60 -0.04 7.32 6.60 1g6pA6 GLU 49 H 0.07 0.27 0.33 -0.55 8.60 8.72 1g6pA6 GLU 49 HA -0.17 0.28 0.91 -0.75 4.29 4.56 1g6pA6 GLU 49 HB2 -0.05 0.03 0.08 -0.04 2.09 2.11 1g6pA6 GLU 49 HB3 0.01 0.06 -0.00 -0.04 1.99 2.01 1g6pA6 GLU 49 HG2 0.08 -0.24 0.19 -0.04 2.34 2.33 1g6pA6 GLU 49 HG3 -0.04 0.01 -0.19 -0.04 2.34 2.08 1g6pA6 ILE 50 H -0.25 0.26 0.09 -0.55 8.25 7.80 1g6pA6 ILE 50 HA -0.28 0.26 0.80 -0.75 4.18 4.21 1g6pA6 ILE 50 HB -0.29 0.02 -0.27 -0.04 1.89 1.32 1g6pA6 ILE 50 HG12 -0.24 0.01 0.08 -0.04 1.49 1.31 1g6pA6 ILE 50 HG13 -0.28 -0.03 -0.14 -0.04 1.21 0.73 1g6pA6 ILE 50 HG23 -1.02 -0.00 -0.41 -0.04 0.93 -0.54 1g6pA6 ILE 50 HD13 -0.63 0.01 -0.19 -0.04 0.88 0.03 1g6pA6 GLN 51 H -0.14 0.55 0.15 -0.55 8.47 8.48 1g6pA6 GLN 51 HA -0.09 0.13 0.84 -0.75 4.36 4.48 1g6pA6 GLN 51 HB2 -0.08 0.09 0.22 -0.04 2.15 2.34 1g6pA6 GLN 51 HB3 -0.06 -0.06 0.03 -0.04 2.02 1.88 1g6pA6 GLN 51 HG2 -0.07 0.02 -0.16 -0.04 2.40 2.15 1g6pA6 GLN 51 HG3 -0.07 0.03 -0.04 -0.04 2.39 2.27 1g6pA6 GLN 51 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1g6pA6 GLN 51 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1g6pA6 GLU 52 H -0.09 0.26 -0.01 -0.55 8.60 8.22 1g6pA6 GLU 52 HA -0.09 0.18 0.67 -0.75 4.29 4.31 1g6pA6 GLU 52 HB2 -0.10 0.09 0.14 -0.04 2.09 2.18 1g6pA6 GLU 52 HB3 -0.13 -0.04 -0.08 -0.04 1.99 1.70 1g6pA6 GLU 52 HG2 -0.09 0.00 0.01 -0.04 2.34 2.22 1g6pA6 GLU 52 HG3 -0.07 -0.02 0.08 -0.04 2.34 2.30 1g6pA6 GLY 53 H -0.05 0.08 -0.42 -0.55 8.43 7.49 1g6pA6 GLY 53 HA2 -0.03 0.29 0.83 -0.51 4.01 4.58 1g6pA6 GLY 53 HA3 -0.03 -0.09 0.33 -0.51 4.01 3.71 1g6pA6 LYS 54 H -0.02 0.11 0.10 -0.55 8.42 8.05 1g6pA6 LYS 54 HA -0.01 0.13 0.40 -0.75 4.32 4.09 1g6pA6 LYS 54 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 1g6pA6 LYS 54 HB3 -0.01 0.00 0.12 -0.04 1.79 1.86 1g6pA6 LYS 54 HG2 -0.02 -0.06 -0.05 -0.04 1.46 1.29 1g6pA6 LYS 54 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.40 1g6pA6 LYS 54 HD2 -0.01 0.04 0.06 -0.04 1.69 1.73 1g6pA6 LYS 54 HD3 -0.02 -0.09 0.07 -0.04 1.68 1.60 1g6pA6 LYS 54 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1g6pA6 LYS 54 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 1g6pA6 LYS 55 H -0.03 -0.17 -0.62 -0.55 8.42 7.05 1g6pA6 LYS 55 HA -0.01 0.23 0.77 -0.75 4.32 4.55 1g6pA6 LYS 55 HB2 -0.04 0.01 0.09 -0.04 1.87 1.89 1g6pA6 LYS 55 HB3 -0.03 0.04 0.13 -0.04 1.79 1.88 1g6pA6 LYS 55 HG2 -0.02 -0.12 -0.09 -0.04 1.46 1.18 1g6pA6 LYS 55 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.40 1g6pA6 LYS 55 HD2 -0.01 0.07 -0.06 -0.04 1.69 1.64 1g6pA6 LYS 55 HD3 -0.01 -0.00 -0.39 -0.04 1.68 1.23 1g6pA6 LYS 55 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1g6pA6 LYS 55 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1g6pA6 GLY 56 H -0.04 0.10 0.10 -0.55 8.43 8.05 1g6pA6 GLY 56 HA2 0.03 0.31 0.93 -0.51 4.01 4.77 1g6pA6 GLY 56 HA3 0.03 -0.01 0.24 -0.51 4.01 3.75 1g6pA6 PRO 57 HA -0.14 0.15 0.33 -0.51 4.44 4.27 1g6pA6 PRO 57 HB2 -0.53 0.02 0.27 -0.04 2.28 2.00 1g6pA6 PRO 57 HB3 -0.22 -0.00 0.11 -0.04 2.02 1.86 1g6pA6 PRO 57 HG2 -0.14 0.05 0.11 -0.04 2.03 2.00 1g6pA6 PRO 57 HG3 -0.10 0.05 0.09 -0.04 2.03 2.03 1g6pA6 PRO 57 HD2 0.09 0.07 0.15 -0.04 3.68 3.96 1g6pA6 PRO 57 HD3 0.00 0.27 0.20 -0.04 3.65 4.08 1g6pA6 GLN 58 H -0.11 0.55 0.49 -0.55 8.47 8.86 1g6pA6 GLN 58 HA -0.04 -0.07 1.06 -0.75 4.36 4.56 1g6pA6 GLN 58 HB2 -0.01 -0.04 -0.26 -0.04 2.15 1.80 1g6pA6 GLN 58 HB3 -0.12 -0.00 -0.00 -0.04 2.02 1.85 1g6pA6 GLN 58 HG2 -0.06 0.15 0.17 -0.04 2.40 2.62 1g6pA6 GLN 58 HG3 -0.03 -0.17 -0.68 -0.04 2.39 1.47 1g6pA6 GLN 58 HE21 -0.16 0.22 -0.14 -0.04 6.97 6.85 1g6pA6 GLN 58 HE22 -0.28 -0.14 0.01 -0.04 7.69 7.24 1g6pA6 ALA 59 H 0.01 0.74 0.40 -0.55 8.40 9.00 1g6pA6 ALA 59 HA -0.16 0.25 0.67 -0.75 4.34 4.34 1g6pA6 ALA 59 HB3 0.21 -0.01 0.04 -0.04 1.41 1.62 1g6pA6 ALA 60 H -0.04 0.25 0.31 -0.55 8.40 8.38 1g6pA6 ALA 60 HA -0.08 0.17 0.94 -0.75 4.34 4.62 1g6pA6 ALA 60 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 1g6pA6 HIS 61 H 0.10 0.00 0.22 -0.55 8.41 8.18 1g6pA6 HIS 61 HA 0.05 0.21 0.84 -0.75 4.63 4.98 1g6pA6 HIS 61 HB2 0.02 -0.12 0.13 -0.04 3.26 3.24 1g6pA6 HIS 61 HB3 0.05 0.08 0.02 -0.04 3.20 3.31 1g6pA6 HIS 61 HD2 0.00 -0.06 -0.10 -0.04 6.97 6.76 1g6pA6 HIS 61 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 1g6pA6 VAL 62 H 0.12 0.20 -0.17 -0.55 8.24 7.84 1g6pA6 VAL 62 HA 0.21 0.17 0.96 -0.75 4.13 4.71 1g6pA6 VAL 62 HB 0.12 -0.22 -0.36 -0.04 2.12 1.61 1g6pA6 VAL 62 HG13 0.09 -0.04 -0.06 -0.04 0.97 0.92 1g6pA6 VAL 62 HG23 0.25 -0.07 -0.34 -0.04 0.95 0.76 1g6pA6 LYS 63 H 0.08 0.10 0.19 -0.55 8.42 8.23 1g6pA6 LYS 63 HA 0.06 0.20 0.84 -0.75 4.32 4.67 1g6pA6 LYS 63 HB2 0.04 -0.03 0.11 -0.04 1.87 1.96 1g6pA6 LYS 63 HB3 0.04 -0.06 0.22 -0.04 1.79 1.95 1g6pA6 LYS 63 HG2 0.07 -0.01 -0.03 -0.04 1.46 1.44 1g6pA6 LYS 63 HG3 0.11 -0.05 -0.76 -0.04 1.46 0.72 1g6pA6 LYS 63 HD2 0.08 0.21 -0.10 -0.04 1.69 1.83 1g6pA6 LYS 63 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1g6pA6 LYS 63 HE2 0.08 -0.01 -0.10 -0.04 2.99 2.93 1g6pA6 LYS 63 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.87 1g6pA6 VAL 64 H 0.02 0.20 0.22 -0.55 8.24 8.13 1g6pA6 VAL 64 HA -0.02 0.16 1.16 -0.75 4.13 4.67 1g6pA6 VAL 64 HB 0.00 -0.02 -0.03 -0.04 2.12 2.04 1g6pA6 VAL 64 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 1g6pA6 VAL 64 HG23 -0.03 0.01 0.06 -0.04 0.95 0.96 1g6pA6 VAL 65 H -0.04 0.52 0.47 -0.55 8.24 8.65 1g6pA6 VAL 65 HA -0.02 0.09 0.62 -0.75 4.13 4.07 1g6pA6 VAL 65 HB -0.02 -0.08 0.08 -0.04 2.12 2.07 1g6pA6 VAL 65 HG13 -0.01 -0.01 -0.50 -0.04 0.97 0.41 1g6pA6 VAL 65 HG23 -0.04 -0.01 -0.47 -0.04 0.95 0.38 1g6pA6 GLU 66 H -0.02 0.14 0.09 -0.55 8.60 8.25 1g6pA6 GLU 66 HA -0.03 0.15 0.79 -0.75 4.29 4.44 1g6pA6 GLU 66 HB2 -0.02 0.04 0.10 -0.04 2.09 2.16 1g6pA6 GLU 66 HB3 -0.03 0.05 -0.04 -0.04 1.99 1.93 1g6pA6 GLU 66 HG2 -0.02 -0.07 -0.01 -0.04 2.34 2.20 1g6pA6 GLU 66 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37