============================================================================= 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 -3.479 -1.348 10.398 -99.200 -91.000 TRP6 7 1.020 -4.642 -0.169 12.077 -99.200 -91.000 PHE 8 1.000 0.278 6.631 4.488 -99.200 -91.000 TYR 14 0.840 7.126 0.970 7.268 -99.200 -91.000 PHE 16 1.000 1.048 -4.114 8.704 -99.200 -91.000 PHE 26 1.000 3.429 -7.017 7.076 -99.200 -91.000 HIS 28 0.900 11.068 0.594 3.753 -99.200 -91.000 TRP 29 1.040 10.573 4.360 2.957 -99.200 -91.000 TRP6 29 1.020 11.873 5.678 4.420 -99.200 -91.000 PHE 37 1.000 -5.461 12.604 -1.013 -99.200 -91.000 PHE 48 1.000 -1.604 -3.731 -3.034 -99.200 -91.000 HIS 61 0.900 4.420 1.603 -9.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g6pA4 MET 1 HA 0.08 -0.05 0.10 -0.75 4.52 3.90 1g6pA4 MET 1 HB2 0.03 -0.02 0.05 -0.04 2.15 2.17 1g6pA4 MET 1 HB3 0.05 -0.02 -0.00 -0.04 2.03 2.02 1g6pA4 MET 1 HG2 0.04 -0.02 -0.09 -0.04 2.63 2.51 1g6pA4 MET 1 HG3 0.03 -0.02 0.01 -0.04 2.56 2.54 1g6pA4 MET 1 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 1g6pA4 ARG 2 H 0.21 0.35 0.19 -0.55 8.46 8.66 1g6pA4 ARG 2 HA 0.06 -0.22 0.71 -0.75 4.34 4.13 1g6pA4 ARG 2 HB2 -0.01 0.20 0.17 -0.04 1.90 2.23 1g6pA4 ARG 2 HB3 0.04 0.05 -0.16 -0.04 1.80 1.70 1g6pA4 ARG 2 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.56 1g6pA4 ARG 2 HG3 0.01 -0.01 -0.05 -0.04 1.67 1.58 1g6pA4 ARG 2 HD2 0.06 -0.10 -0.15 -0.04 3.22 2.99 1g6pA4 ARG 2 HD3 0.04 -0.03 0.04 -0.04 3.22 3.24 1g6pA4 GLY 3 H -0.28 0.39 0.07 -0.55 8.43 8.07 1g6pA4 GLY 3 HA2 -0.08 0.04 0.92 -0.51 4.01 4.38 1g6pA4 GLY 3 HA3 -0.47 -0.07 0.27 -0.51 4.01 3.23 1g6pA4 LYS 4 H -0.26 0.31 0.22 -0.55 8.42 8.13 1g6pA4 LYS 4 HA -0.13 0.27 1.18 -0.75 4.32 4.88 1g6pA4 LYS 4 HB2 -0.07 0.17 0.09 -0.04 1.87 2.02 1g6pA4 LYS 4 HB3 -0.09 -0.01 0.04 -0.04 1.79 1.68 1g6pA4 LYS 4 HG2 -0.07 0.04 0.02 -0.04 1.46 1.40 1g6pA4 LYS 4 HG3 -0.06 -0.00 -0.25 -0.04 1.46 1.11 1g6pA4 LYS 4 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 1g6pA4 LYS 4 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 1g6pA4 LYS 4 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1g6pA4 LYS 4 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1g6pA4 VAL 5 H -0.12 0.71 0.30 -0.55 8.24 8.58 1g6pA4 VAL 5 HA -0.07 0.14 1.11 -0.75 4.13 4.55 1g6pA4 VAL 5 HB -0.10 -0.28 -0.13 -0.04 2.12 1.56 1g6pA4 VAL 5 HG13 0.01 -0.04 -0.10 -0.04 0.97 0.80 1g6pA4 VAL 5 HG23 -0.10 0.01 -0.36 -0.04 0.95 0.46 1g6pA4 LYS 6 H -0.05 0.31 0.27 -0.55 8.42 8.40 1g6pA4 LYS 6 HA -0.47 0.46 1.02 -0.75 4.32 4.57 1g6pA4 LYS 6 HB2 -0.52 0.03 0.06 -0.04 1.87 1.39 1g6pA4 LYS 6 HB3 -0.16 -0.03 -0.16 -0.04 1.79 1.39 1g6pA4 LYS 6 HG2 0.12 -0.10 -0.37 -0.04 1.46 1.07 1g6pA4 LYS 6 HG3 0.20 0.04 -0.11 -0.04 1.46 1.54 1g6pA4 LYS 6 HD2 0.39 -0.01 -0.08 -0.04 1.69 1.95 1g6pA4 LYS 6 HD3 0.17 0.04 -0.08 -0.04 1.68 1.77 1g6pA4 LYS 6 HE2 0.15 -0.09 -0.26 -0.04 2.99 2.75 1g6pA4 LYS 6 HE3 0.20 0.00 -0.08 -0.04 2.99 3.07 1g6pA4 TRP 7 H 0.10 0.27 0.34 -0.55 7.97 8.13 1g6pA4 TRP 7 HA 0.07 0.19 0.68 -0.75 4.62 4.80 1g6pA4 TRP 7 HB2 0.11 -0.15 0.07 -0.04 3.23 3.22 1g6pA4 TRP 7 HB3 0.03 0.02 0.03 -0.04 3.23 3.27 1g6pA4 TRP 7 HD1 -0.33 -0.09 -0.14 -0.04 7.22 6.62 1g6pA4 TRP 7 HE1 -0.22 -0.03 -0.05 -0.04 10.20 9.86 1g6pA4 TRP 7 HE3 -0.01 -0.08 0.11 -0.04 7.59 7.57 1g6pA4 TRP 7 HZ2 -0.09 -0.04 0.01 -0.04 7.44 7.28 1g6pA4 TRP 7 HZ3 -0.02 -0.03 0.04 -0.04 7.13 7.08 1g6pA4 TRP 7 HH2 -0.05 -0.03 0.03 -0.04 7.19 7.10 1g6pA4 PHE 8 H 0.43 0.22 0.06 -0.55 8.34 8.50 1g6pA4 PHE 8 HA 0.18 0.20 1.03 -0.75 4.62 5.28 1g6pA4 PHE 8 HB2 0.08 -0.19 0.00 -0.04 3.15 3.00 1g6pA4 PHE 8 HB3 0.11 -0.03 0.26 -0.04 3.06 3.36 1g6pA4 PHE 8 HD2 0.08 -0.23 -0.02 -0.04 7.28 7.08 1g6pA4 PHE 8 HE2 0.07 -0.17 -0.10 -0.04 7.38 7.15 1g6pA4 PHE 8 HZ 0.08 -0.04 -0.13 -0.04 7.32 7.18 1g6pA4 ASP 9 H 0.08 0.08 -0.06 -0.55 8.40 7.95 1g6pA4 ASP 9 HA 0.01 0.12 0.68 -0.75 4.63 4.68 1g6pA4 ASP 9 HB2 0.07 -0.06 -0.06 -0.04 2.71 2.61 1g6pA4 ASP 9 HB3 -0.10 -0.03 -0.17 -0.04 2.70 2.36 1g6pA4 SER 10 H -0.09 0.04 0.09 -0.55 8.46 7.96 1g6pA4 SER 10 HA -0.03 -0.05 0.42 -0.75 4.49 4.07 1g6pA4 SER 10 HB2 -0.11 -0.03 -0.28 -0.04 3.95 3.49 1g6pA4 SER 10 HB3 0.08 0.07 -0.02 -0.04 3.93 4.02 1g6pA4 LYS 11 H 0.08 0.06 0.15 -0.55 8.42 8.15 1g6pA4 LYS 11 HA 0.15 0.15 0.43 -0.75 4.32 4.30 1g6pA4 LYS 11 HB2 0.10 -0.08 0.17 -0.04 1.87 2.02 1g6pA4 LYS 11 HB3 0.12 0.01 0.02 -0.04 1.79 1.90 1g6pA4 LYS 11 HG2 0.12 0.05 0.12 -0.04 1.46 1.71 1g6pA4 LYS 11 HG3 0.10 0.00 0.07 -0.04 1.46 1.59 1g6pA4 LYS 11 HD2 0.07 -0.04 0.04 -0.04 1.69 1.73 1g6pA4 LYS 11 HD3 0.07 0.01 0.03 -0.04 1.68 1.75 1g6pA4 LYS 11 HE2 0.07 0.03 0.03 -0.04 2.99 3.08 1g6pA4 LYS 11 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 1g6pA4 LYS 12 H 0.18 -0.14 -0.44 -0.55 8.42 7.47 1g6pA4 LYS 12 HA 0.19 0.25 0.80 -0.75 4.32 4.80 1g6pA4 LYS 12 HB2 0.48 -0.03 0.11 -0.04 1.87 2.38 1g6pA4 LYS 12 HB3 0.16 0.06 0.21 -0.04 1.79 2.18 1g6pA4 LYS 12 HG2 0.25 -0.10 -0.04 -0.04 1.46 1.53 1g6pA4 LYS 12 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1g6pA4 LYS 12 HD2 0.05 0.05 0.01 -0.04 1.69 1.76 1g6pA4 LYS 12 HD3 0.12 0.08 -0.37 -0.04 1.68 1.47 1g6pA4 LYS 12 HE2 0.06 -0.03 -0.06 -0.04 2.99 2.92 1g6pA4 LYS 12 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1g6pA4 GLY 13 H 0.25 0.17 0.09 -0.55 8.43 8.40 1g6pA4 GLY 13 HA2 0.09 0.38 0.67 -0.51 4.01 4.63 1g6pA4 GLY 13 HA3 0.19 -0.33 0.26 -0.51 4.01 3.62 1g6pA4 TYR 14 H -0.33 0.73 -0.16 -0.55 8.29 7.98 1g6pA4 TYR 14 HA -0.02 0.06 0.38 -0.75 4.56 4.23 1g6pA4 TYR 14 HB2 -0.10 -0.08 -0.23 -0.04 3.06 2.60 1g6pA4 TYR 14 HB3 -0.14 -0.08 -0.51 -0.04 2.98 2.21 1g6pA4 TYR 14 HD2 -0.20 -0.01 0.07 -0.04 7.15 6.97 1g6pA4 TYR 14 HE2 -0.16 -0.05 0.06 -0.04 6.85 6.65 1g6pA4 GLY 15 H 0.10 0.45 0.25 -0.55 8.43 8.69 1g6pA4 GLY 15 HA2 0.38 -0.06 0.24 -0.51 4.01 4.06 1g6pA4 GLY 15 HA3 0.24 0.40 0.78 -0.51 4.01 4.92 1g6pA4 PHE 16 H 0.44 0.73 0.39 -0.55 8.34 9.34 1g6pA4 PHE 16 HA -0.05 0.27 0.95 -0.75 4.62 5.04 1g6pA4 PHE 16 HB2 0.38 -0.09 0.11 -0.04 3.15 3.51 1g6pA4 PHE 16 HB3 0.04 0.01 0.05 -0.04 3.06 3.12 1g6pA4 PHE 16 HD2 -0.17 -0.14 -0.23 -0.04 7.28 6.70 1g6pA4 PHE 16 HE2 -0.35 -0.02 -0.05 -0.04 7.38 6.92 1g6pA4 PHE 16 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.29 1g6pA4 ILE 17 H 0.07 0.26 0.10 -0.55 8.25 8.14 1g6pA4 ILE 17 HA 0.02 0.17 1.08 -0.75 4.18 4.70 1g6pA4 ILE 17 HB 0.32 -0.07 -0.13 -0.04 1.89 1.97 1g6pA4 ILE 17 HG12 0.13 -0.11 -0.87 -0.04 1.49 0.60 1g6pA4 ILE 17 HG13 0.24 -0.05 -0.30 -0.04 1.21 1.06 1g6pA4 ILE 17 HG23 -0.55 -0.01 -0.09 -0.04 0.93 0.23 1g6pA4 ILE 17 HD13 0.09 0.01 -0.24 -0.04 0.88 0.70 1g6pA4 THR 18 H -0.08 0.65 0.14 -0.55 8.28 8.44 1g6pA4 THR 18 HA 0.10 0.27 1.30 -0.75 4.39 5.30 1g6pA4 THR 18 HB -0.02 -0.08 0.01 -0.04 4.32 4.20 1g6pA4 THR 18 HG23 0.03 0.02 -0.19 -0.04 1.22 1.04 1g6pA4 LYS 19 H 0.19 0.21 0.07 -0.55 8.42 8.34 1g6pA4 LYS 19 HA 0.11 -0.03 0.41 -0.75 4.32 4.05 1g6pA4 LYS 19 HB2 0.24 0.07 0.06 -0.04 1.87 2.20 1g6pA4 LYS 19 HB3 0.42 -0.00 -0.01 -0.04 1.79 2.16 1g6pA4 LYS 19 HG2 0.13 -0.02 0.09 -0.04 1.46 1.61 1g6pA4 LYS 19 HG3 0.10 -0.04 -0.19 -0.04 1.46 1.29 1g6pA4 LYS 19 HD2 0.11 0.04 -0.06 -0.04 1.69 1.74 1g6pA4 LYS 19 HD3 0.08 -0.06 -0.00 -0.04 1.68 1.66 1g6pA4 LYS 19 HE2 0.09 0.03 -0.05 -0.04 2.99 3.02 1g6pA4 LYS 19 HE3 0.04 0.05 -0.03 -0.04 2.99 3.00 1g6pA4 ASP 20 H 0.08 0.40 0.37 -0.55 8.40 8.70 1g6pA4 ASP 20 HA 0.00 0.08 0.33 -0.75 4.63 4.29 1g6pA4 ASP 20 HB2 0.04 0.16 0.21 -0.04 2.71 3.08 1g6pA4 ASP 20 HB3 0.05 -0.15 0.18 -0.04 2.70 2.74 1g6pA4 GLU 21 H 0.04 0.08 -0.06 -0.55 8.60 8.10 1g6pA4 GLU 21 HA 0.02 0.28 0.91 -0.75 4.29 4.75 1g6pA4 GLU 21 HB2 0.02 0.02 0.23 -0.04 2.09 2.32 1g6pA4 GLU 21 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 1g6pA4 GLU 21 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 1g6pA4 GLU 21 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1g6pA4 GLY 22 H 0.05 0.45 -0.58 -0.55 8.43 7.79 1g6pA4 GLY 22 HA2 0.04 0.22 0.88 -0.51 4.01 4.64 1g6pA4 GLY 22 HA3 0.06 -0.14 0.28 -0.51 4.01 3.70 1g6pA4 GLY 23 H 0.09 0.02 0.05 -0.55 8.43 8.04 1g6pA4 GLY 23 HA2 0.07 0.25 0.80 -0.51 4.01 4.62 1g6pA4 GLY 23 HA3 0.08 0.01 0.37 -0.51 4.01 3.96 1g6pA4 ASP 24 H 0.13 0.16 0.20 -0.55 8.40 8.34 1g6pA4 ASP 24 HA 0.12 0.26 1.12 -0.75 4.63 5.38 1g6pA4 ASP 24 HB2 0.17 0.02 0.06 -0.04 2.71 2.92 1g6pA4 ASP 24 HB3 0.12 0.01 -0.07 -0.04 2.70 2.72 1g6pA4 VAL 25 H 0.10 0.58 0.46 -0.55 8.24 8.84 1g6pA4 VAL 25 HA 0.23 0.30 0.99 -0.75 4.13 4.90 1g6pA4 VAL 25 HB 0.27 0.03 -0.09 -0.04 2.12 2.29 1g6pA4 VAL 25 HG13 0.21 -0.08 -0.24 -0.04 0.97 0.81 1g6pA4 VAL 25 HG23 0.09 0.02 0.03 -0.04 0.95 1.05 1g6pA4 PHE 26 H 0.17 0.33 0.32 -0.55 8.34 8.60 1g6pA4 PHE 26 HA -0.65 0.34 1.12 -0.75 4.62 4.68 1g6pA4 PHE 26 HB2 -0.24 -0.00 0.11 -0.04 3.15 2.97 1g6pA4 PHE 26 HB3 -0.38 0.05 0.07 -0.04 3.06 2.76 1g6pA4 PHE 26 HD2 -0.27 -0.03 -0.10 -0.04 7.28 6.84 1g6pA4 PHE 26 HE2 0.13 0.02 -0.08 -0.04 7.38 7.41 1g6pA4 PHE 26 HZ 0.21 -0.00 -0.06 -0.04 7.32 7.43 1g6pA4 VAL 27 H -0.18 0.80 0.34 -0.55 8.24 8.65 1g6pA4 VAL 27 HA -0.06 0.17 1.05 -0.75 4.13 4.53 1g6pA4 VAL 27 HB 0.07 0.00 -0.01 -0.04 2.12 2.15 1g6pA4 VAL 27 HG13 0.08 0.03 -0.52 -0.04 0.97 0.53 1g6pA4 VAL 27 HG23 0.04 -0.06 -0.33 -0.04 0.95 0.56 1g6pA4 HIS 28 H -0.02 0.12 0.21 -0.55 8.41 8.17 1g6pA4 HIS 28 HA -1.14 0.20 0.84 -0.75 4.63 3.77 1g6pA4 HIS 28 HB2 -0.16 0.05 0.06 -0.04 3.26 3.17 1g6pA4 HIS 28 HB3 0.13 -0.16 0.11 -0.04 3.20 3.24 1g6pA4 HIS 28 HD2 0.07 0.02 -0.02 -0.04 6.97 7.00 1g6pA4 HIS 28 HE1 -0.40 0.01 -0.01 -0.04 7.75 7.30 1g6pA4 TRP 29 H 0.23 -0.17 0.24 -0.55 7.97 7.72 1g6pA4 TRP 29 HA -0.01 -0.12 0.27 -0.75 4.62 4.00 1g6pA4 TRP 29 HB2 -0.01 -0.11 0.17 -0.04 3.23 3.24 1g6pA4 TRP 29 HB3 0.07 0.19 0.19 -0.04 3.23 3.64 1g6pA4 TRP 29 HD1 -0.35 -0.30 -0.46 -0.04 7.22 6.08 1g6pA4 TRP 29 HE1 -0.91 0.00 -0.11 -0.04 10.20 9.14 1g6pA4 TRP 29 HE3 0.03 -0.08 0.00 -0.04 7.59 7.50 1g6pA4 TRP 29 HZ2 -0.10 0.00 -0.04 -0.04 7.44 7.26 1g6pA4 TRP 29 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.09 1g6pA4 TRP 29 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1g6pA4 SER 30 H 0.29 0.02 0.17 -0.55 8.46 8.39 1g6pA4 SER 30 HA -0.10 0.28 0.92 -0.75 4.49 4.84 1g6pA4 SER 30 HB2 0.04 -0.04 0.08 -0.04 3.95 3.99 1g6pA4 SER 30 HB3 -0.05 0.09 0.22 -0.04 3.93 4.14 1g6pA4 ALA 31 H 0.09 -0.18 -0.09 -0.55 8.40 7.67 1g6pA4 ALA 31 HA -0.04 0.56 0.82 -0.75 4.34 4.93 1g6pA4 ALA 31 HB3 0.07 -0.05 -0.33 -0.04 1.41 1.05 1g6pA4 ILE 32 H 0.11 -0.12 -0.13 -0.55 8.25 7.56 1g6pA4 ILE 32 HA 0.10 0.33 0.75 -0.75 4.18 4.61 1g6pA4 ILE 32 HB 0.30 0.07 0.05 -0.04 1.89 2.26 1g6pA4 ILE 32 HG12 0.17 -0.06 -0.39 -0.04 1.49 1.17 1g6pA4 ILE 32 HG13 0.17 0.07 -0.10 -0.04 1.21 1.30 1g6pA4 ILE 32 HG23 0.20 0.01 -0.17 -0.04 0.93 0.93 1g6pA4 ILE 32 HD13 0.33 0.02 -0.32 -0.04 0.88 0.86 1g6pA4 GLU 33 H 0.03 0.17 -0.64 -0.55 8.60 7.60 1g6pA4 GLU 33 HA 0.05 0.24 0.91 -0.75 4.29 4.73 1g6pA4 GLU 33 HB2 -0.05 0.05 0.07 -0.04 2.09 2.12 1g6pA4 GLU 33 HB3 -0.03 0.16 0.06 -0.04 1.99 2.13 1g6pA4 GLU 33 HG2 -0.08 -0.08 0.01 -0.04 2.34 2.15 1g6pA4 GLU 33 HG3 -0.05 -0.01 -0.06 -0.04 2.34 2.18 1g6pA4 MET 34 H 0.04 0.24 0.01 -0.55 8.47 8.22 1g6pA4 MET 34 HA 0.02 0.28 0.88 -0.75 4.52 4.94 1g6pA4 MET 34 HB2 0.03 0.06 -0.07 -0.04 2.15 2.13 1g6pA4 MET 34 HB3 0.04 -0.30 0.07 -0.04 2.03 1.81 1g6pA4 MET 34 HG2 0.03 0.16 0.01 -0.04 2.63 2.79 1g6pA4 MET 34 HG3 0.05 0.06 -0.04 -0.04 2.56 2.59 1g6pA4 MET 34 HE3 0.05 0.03 0.00 -0.04 2.10 2.15 1g6pA4 GLU 35 H 0.03 0.15 0.10 -0.55 8.60 8.34 1g6pA4 GLU 35 HA 0.04 0.27 0.85 -0.75 4.29 4.70 1g6pA4 GLU 35 HB2 0.02 -0.02 0.07 -0.04 2.09 2.13 1g6pA4 GLU 35 HB3 0.02 0.04 0.19 -0.04 1.99 2.20 1g6pA4 GLU 35 HG2 0.01 0.02 -0.02 -0.04 2.34 2.30 1g6pA4 GLU 35 HG3 0.01 0.12 -0.30 -0.04 2.34 2.13 1g6pA4 GLY 36 H 0.06 -0.06 -0.16 -0.55 8.43 7.73 1g6pA4 GLY 36 HA2 0.06 0.28 0.95 -0.51 4.01 4.80 1g6pA4 GLY 36 HA3 0.08 -0.02 0.31 -0.51 4.01 3.87 1g6pA4 PHE 37 H 0.12 0.04 -0.04 -0.55 8.34 7.91 1g6pA4 PHE 37 HA -0.01 0.17 0.40 -0.75 4.62 4.43 1g6pA4 PHE 37 HB2 -0.01 0.20 -0.13 -0.04 3.15 3.17 1g6pA4 PHE 37 HB3 -0.01 -0.06 0.04 -0.04 3.06 2.99 1g6pA4 PHE 37 HD2 -0.02 0.03 -0.05 -0.04 7.28 7.19 1g6pA4 PHE 37 HE2 -0.04 0.03 -0.09 -0.04 7.38 7.24 1g6pA4 PHE 37 HZ -0.05 0.02 -0.09 -0.04 7.32 7.16 1g6pA4 LYS 38 H 0.05 0.25 -0.05 -0.55 8.42 8.12 1g6pA4 LYS 38 HA -0.25 0.07 0.95 -0.75 4.32 4.34 1g6pA4 LYS 38 HB2 0.01 -0.20 -0.02 -0.04 1.87 1.62 1g6pA4 LYS 38 HB3 0.04 0.27 -0.04 -0.04 1.79 2.02 1g6pA4 LYS 38 HG2 0.03 0.16 -0.02 -0.04 1.46 1.59 1g6pA4 LYS 38 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.26 1g6pA4 LYS 38 HD2 -0.04 -0.14 -0.08 -0.04 1.69 1.39 1g6pA4 LYS 38 HD3 -0.09 0.09 -0.26 -0.04 1.68 1.38 1g6pA4 LYS 38 HE2 0.03 0.15 0.01 -0.04 2.99 3.15 1g6pA4 LYS 38 HE3 0.02 -0.08 0.09 -0.04 2.99 2.98 1g6pA4 THR 39 H -0.48 -0.10 0.08 -0.55 8.28 7.23 1g6pA4 THR 39 HA -0.62 0.30 0.68 -0.75 4.39 4.00 1g6pA4 THR 39 HB -0.40 0.08 -0.23 -0.04 4.32 3.73 1g6pA4 THR 39 HG23 -0.01 0.07 -0.05 -0.04 1.22 1.19 1g6pA4 LEU 40 H -0.50 -0.16 0.06 -0.55 8.37 7.23 1g6pA4 LEU 40 HA -0.25 -0.10 0.36 -0.75 4.35 3.60 1g6pA4 LEU 40 HB2 -0.50 0.44 0.07 -0.04 1.64 1.61 1g6pA4 LEU 40 HB3 0.01 -0.17 -0.10 -0.04 1.64 1.34 1g6pA4 LEU 40 HG 0.56 0.12 -0.27 -0.04 1.64 2.01 1g6pA4 LEU 40 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 1g6pA4 LEU 40 HD23 -0.10 -0.01 -0.24 -0.04 0.89 0.50 1g6pA4 LYS 41 H -0.18 0.08 0.05 -0.55 8.42 7.83 1g6pA4 LYS 41 HA -0.10 0.26 0.48 -0.75 4.32 4.21 1g6pA4 LYS 41 HB2 -0.08 -0.05 -0.09 -0.04 1.87 1.61 1g6pA4 LYS 41 HB3 -0.05 0.10 0.07 -0.04 1.79 1.86 1g6pA4 LYS 41 HG2 -0.12 -0.06 0.02 -0.04 1.46 1.26 1g6pA4 LYS 41 HG3 -0.05 0.08 -0.03 -0.04 1.46 1.43 1g6pA4 LYS 41 HD2 -0.11 0.14 -0.23 -0.04 1.69 1.45 1g6pA4 LYS 41 HD3 -0.27 -0.23 -0.15 -0.04 1.68 0.99 1g6pA4 LYS 41 HE2 -0.38 -0.01 -0.10 -0.04 2.99 2.45 1g6pA4 LYS 41 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.86 1g6pA4 GLU 42 H -0.08 -0.07 -0.50 -0.55 8.60 7.41 1g6pA4 GLU 42 HA -0.06 -0.14 -0.17 -0.75 4.29 3.17 1g6pA4 GLU 42 HB2 -0.10 -0.06 -0.25 -0.04 2.09 1.65 1g6pA4 GLU 42 HB3 0.03 0.05 -0.49 -0.04 1.99 1.54 1g6pA4 GLU 42 HG2 -0.16 0.10 -0.08 -0.04 2.34 2.15 1g6pA4 GLU 42 HG3 -0.38 0.03 -0.04 -0.04 2.34 1.90 1g6pA4 GLY 43 H -0.12 -0.12 -0.78 -0.55 8.43 6.87 1g6pA4 GLY 43 HA2 -0.17 0.44 0.82 -0.51 4.01 4.58 1g6pA4 GLY 43 HA3 -0.14 0.01 0.33 -0.51 4.01 3.70 1g6pA4 GLN 44 H -0.11 0.06 0.08 -0.55 8.47 7.95 1g6pA4 GLN 44 HA -0.08 0.26 0.76 -0.75 4.36 4.55 1g6pA4 GLN 44 HB2 -0.10 -0.13 0.01 -0.04 2.15 1.89 1g6pA4 GLN 44 HB3 -0.07 0.17 0.31 -0.04 2.02 2.39 1g6pA4 GLN 44 HG2 -0.07 0.38 -0.55 -0.04 2.40 2.12 1g6pA4 GLN 44 HG3 -0.09 -0.30 -0.21 -0.04 2.39 1.75 1g6pA4 GLN 44 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1g6pA4 GLN 44 HE22 -0.04 0.09 -0.01 -0.04 7.69 7.69 1g6pA4 VAL 45 H -0.07 0.43 0.22 -0.55 8.24 8.26 1g6pA4 VAL 45 HA -0.12 0.20 1.07 -0.75 4.13 4.52 1g6pA4 VAL 45 HB -0.05 -0.10 -0.09 -0.04 2.12 1.84 1g6pA4 VAL 45 HG13 -0.06 -0.02 -0.03 -0.04 0.97 0.82 1g6pA4 VAL 45 HG23 -0.06 -0.00 -0.12 -0.04 0.95 0.73 1g6pA4 VAL 46 H -0.20 0.16 -0.33 -0.55 8.24 7.33 1g6pA4 VAL 46 HA -0.09 0.10 0.91 -0.75 4.13 4.30 1g6pA4 VAL 46 HB -0.26 -0.05 -0.23 -0.04 2.12 1.54 1g6pA4 VAL 46 HG13 -0.14 -0.02 -0.31 -0.04 0.97 0.46 1g6pA4 VAL 46 HG23 -0.09 -0.02 -0.04 -0.04 0.95 0.75 1g6pA4 GLU 47 H -0.01 0.34 -0.22 -0.55 8.60 8.17 1g6pA4 GLU 47 HA 0.05 0.20 1.23 -0.75 4.29 5.02 1g6pA4 GLU 47 HB2 0.02 -0.09 -0.12 -0.04 2.09 1.86 1g6pA4 GLU 47 HB3 0.06 -0.07 0.15 -0.04 1.99 2.09 1g6pA4 GLU 47 HG2 0.05 0.25 0.07 -0.04 2.34 2.66 1g6pA4 GLU 47 HG3 0.02 -0.05 -0.03 -0.04 2.34 2.25 1g6pA4 PHE 48 H 0.38 0.02 -0.70 -0.55 8.34 7.49 1g6pA4 PHE 48 HA 0.07 0.37 0.95 -0.75 4.62 5.25 1g6pA4 PHE 48 HB2 0.06 0.07 0.15 -0.04 3.15 3.39 1g6pA4 PHE 48 HB3 0.04 -0.15 -0.27 -0.04 3.06 2.64 1g6pA4 PHE 48 HD2 0.03 0.00 -0.27 -0.04 7.28 7.01 1g6pA4 PHE 48 HE2 0.03 0.00 -0.28 -0.04 7.38 7.09 1g6pA4 PHE 48 HZ 0.03 -0.02 -0.29 -0.04 7.32 6.99 1g6pA4 GLU 49 H 0.04 0.25 0.32 -0.55 8.60 8.66 1g6pA4 GLU 49 HA -0.19 0.28 0.93 -0.75 4.29 4.56 1g6pA4 GLU 49 HB2 -0.05 0.08 0.07 -0.04 2.09 2.15 1g6pA4 GLU 49 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 1g6pA4 GLU 49 HG2 0.10 -0.28 0.16 -0.04 2.34 2.28 1g6pA4 GLU 49 HG3 -0.02 0.04 -0.23 -0.04 2.34 2.08 1g6pA4 ILE 50 H -0.26 0.29 0.11 -0.55 8.25 7.84 1g6pA4 ILE 50 HA -0.21 0.38 0.93 -0.75 4.18 4.52 1g6pA4 ILE 50 HB -0.17 0.02 -0.30 -0.04 1.89 1.41 1g6pA4 ILE 50 HG12 -0.19 0.04 0.08 -0.04 1.49 1.39 1g6pA4 ILE 50 HG13 -0.17 0.01 -0.13 -0.04 1.21 0.88 1g6pA4 ILE 50 HG23 -0.62 -0.05 -0.57 -0.04 0.93 -0.34 1g6pA4 ILE 50 HD13 -0.70 -0.01 -0.22 -0.04 0.88 -0.09 1g6pA4 GLN 51 H -0.08 0.46 0.25 -0.55 8.47 8.55 1g6pA4 GLN 51 HA -0.05 0.18 0.95 -0.75 4.36 4.70 1g6pA4 GLN 51 HB2 -0.02 0.10 0.03 -0.04 2.15 2.21 1g6pA4 GLN 51 HB3 -0.03 0.01 -0.08 -0.04 2.02 1.87 1g6pA4 GLN 51 HG2 -0.02 -0.03 -0.00 -0.04 2.40 2.30 1g6pA4 GLN 51 HG3 -0.03 -0.03 0.08 -0.04 2.39 2.38 1g6pA4 GLN 51 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 1g6pA4 GLN 51 HE22 0.00 0.01 -0.03 -0.04 7.69 7.62 1g6pA4 GLU 52 H -0.03 0.20 0.15 -0.55 8.60 8.37 1g6pA4 GLU 52 HA -0.04 0.21 0.69 -0.75 4.29 4.39 1g6pA4 GLU 52 HB2 -0.03 0.18 -0.22 -0.04 2.09 1.97 1g6pA4 GLU 52 HB3 -0.03 -0.04 -0.22 -0.04 1.99 1.66 1g6pA4 GLU 52 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.22 1g6pA4 GLU 52 HG3 -0.02 0.05 -0.06 -0.04 2.34 2.27 1g6pA4 GLY 53 H -0.04 0.12 -0.23 -0.55 8.43 7.74 1g6pA4 GLY 53 HA2 -0.02 0.25 0.84 -0.51 4.01 4.57 1g6pA4 GLY 53 HA3 -0.02 -0.08 0.34 -0.51 4.01 3.74 1g6pA4 LYS 54 H -0.03 0.09 0.14 -0.55 8.42 8.07 1g6pA4 LYS 54 HA -0.02 0.19 0.61 -0.75 4.32 4.34 1g6pA4 LYS 54 HB2 -0.03 -0.05 0.10 -0.04 1.87 1.86 1g6pA4 LYS 54 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 1g6pA4 LYS 54 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1g6pA4 LYS 54 HG3 -0.02 0.01 0.03 -0.04 1.46 1.45 1g6pA4 LYS 54 HD2 -0.02 0.07 0.04 -0.04 1.69 1.74 1g6pA4 LYS 54 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 1g6pA4 LYS 54 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1g6pA4 LYS 54 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1g6pA4 LYS 55 H -0.05 -0.12 -0.13 -0.55 8.42 7.58 1g6pA4 LYS 55 HA -0.05 0.26 0.85 -0.75 4.32 4.62 1g6pA4 LYS 55 HB2 -0.09 0.02 0.19 -0.04 1.87 1.95 1g6pA4 LYS 55 HB3 -0.10 0.03 0.16 -0.04 1.79 1.84 1g6pA4 LYS 55 HG2 -0.05 -0.10 -0.06 -0.04 1.46 1.20 1g6pA4 LYS 55 HG3 -0.07 0.03 0.00 -0.04 1.46 1.38 1g6pA4 LYS 55 HD2 -0.06 0.07 -0.03 -0.04 1.69 1.63 1g6pA4 LYS 55 HD3 -0.04 0.02 -0.40 -0.04 1.68 1.22 1g6pA4 LYS 55 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1g6pA4 LYS 55 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.86 1g6pA4 GLY 56 H -0.13 0.09 0.13 -0.55 8.43 7.98 1g6pA4 GLY 56 HA2 -0.06 0.26 0.85 -0.51 4.01 4.55 1g6pA4 GLY 56 HA3 -0.12 0.06 0.31 -0.51 4.01 3.75 1g6pA4 PRO 57 HA -0.04 0.31 0.38 -0.51 4.44 4.58 1g6pA4 PRO 57 HB2 -0.04 -0.02 -0.37 -0.04 2.28 1.81 1g6pA4 PRO 57 HB3 -0.03 -0.04 -0.35 -0.04 2.02 1.56 1g6pA4 PRO 57 HG2 0.02 0.03 -0.00 -0.04 2.03 2.04 1g6pA4 PRO 57 HG3 -0.00 0.06 -0.02 -0.04 2.03 2.03 1g6pA4 PRO 57 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 1g6pA4 PRO 57 HD3 -0.02 0.17 0.18 -0.04 3.65 3.94 1g6pA4 GLN 58 H -0.04 0.46 0.29 -0.55 8.47 8.63 1g6pA4 GLN 58 HA 0.02 0.08 0.98 -0.75 4.36 4.68 1g6pA4 GLN 58 HB2 -0.04 0.05 0.06 -0.04 2.15 2.18 1g6pA4 GLN 58 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.97 1g6pA4 GLN 58 HG2 -0.00 -0.15 0.34 -0.04 2.40 2.55 1g6pA4 GLN 58 HG3 -0.07 -0.16 0.02 -0.04 2.39 2.14 1g6pA4 GLN 58 HE21 0.06 -0.29 0.10 -0.04 6.97 6.79 1g6pA4 GLN 58 HE22 0.08 0.01 0.01 -0.04 7.69 7.75 1g6pA4 ALA 59 H 0.04 0.22 0.14 -0.55 8.40 8.25 1g6pA4 ALA 59 HA -0.19 0.28 0.52 -0.75 4.34 4.20 1g6pA4 ALA 59 HB3 0.27 -0.02 -0.07 -0.04 1.41 1.55 1g6pA4 ALA 60 H -0.04 0.77 0.48 -0.55 8.40 9.07 1g6pA4 ALA 60 HA 0.01 0.12 0.87 -0.75 4.34 4.59 1g6pA4 ALA 60 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1g6pA4 HIS 61 H 0.11 0.06 0.25 -0.55 8.41 8.28 1g6pA4 HIS 61 HA 0.05 0.25 0.98 -0.75 4.63 5.15 1g6pA4 HIS 61 HB2 0.02 -0.10 0.14 -0.04 3.26 3.27 1g6pA4 HIS 61 HB3 0.05 0.06 0.05 -0.04 3.20 3.32 1g6pA4 HIS 61 HD2 0.00 -0.05 -0.10 -0.04 6.97 6.77 1g6pA4 HIS 61 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1g6pA4 VAL 62 H 0.08 0.58 0.20 -0.55 8.24 8.55 1g6pA4 VAL 62 HA 0.20 0.11 0.95 -0.75 4.13 4.64 1g6pA4 VAL 62 HB 0.12 0.06 -0.38 -0.04 2.12 1.88 1g6pA4 VAL 62 HG13 0.11 -0.01 -0.28 -0.04 0.97 0.76 1g6pA4 VAL 62 HG23 0.21 -0.07 -0.58 -0.04 0.95 0.47 1g6pA4 LYS 63 H 0.10 0.44 0.12 -0.55 8.42 8.53 1g6pA4 LYS 63 HA 0.03 0.16 0.86 -0.75 4.32 4.62 1g6pA4 LYS 63 HB2 0.05 0.02 0.12 -0.04 1.87 2.01 1g6pA4 LYS 63 HB3 0.03 -0.04 0.18 -0.04 1.79 1.92 1g6pA4 LYS 63 HG2 0.08 -0.03 -0.05 -0.04 1.46 1.42 1g6pA4 LYS 63 HG3 0.12 -0.13 -0.34 -0.04 1.46 1.07 1g6pA4 LYS 63 HD2 0.10 0.26 -0.05 -0.04 1.69 1.95 1g6pA4 LYS 63 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 1g6pA4 LYS 63 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1g6pA4 LYS 63 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.94 1g6pA4 VAL 64 H -0.02 0.21 0.20 -0.55 8.24 8.08 1g6pA4 VAL 64 HA -0.08 0.14 1.12 -0.75 4.13 4.56 1g6pA4 VAL 64 HB -0.17 -0.01 0.03 -0.04 2.12 1.93 1g6pA4 VAL 64 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 1g6pA4 VAL 64 HG23 -0.18 -0.02 0.08 -0.04 0.95 0.79 1g6pA4 VAL 65 H -0.07 0.49 0.45 -0.55 8.24 8.57 1g6pA4 VAL 65 HA -0.02 0.09 0.61 -0.75 4.13 4.05 1g6pA4 VAL 65 HB -0.02 -0.08 0.07 -0.04 2.12 2.05 1g6pA4 VAL 65 HG13 -0.01 -0.01 -0.51 -0.04 0.97 0.40 1g6pA4 VAL 65 HG23 -0.04 -0.01 -0.54 -0.04 0.95 0.31 1g6pA4 GLU 66 H -0.02 0.12 0.07 -0.55 8.60 8.23 1g6pA4 GLU 66 HA -0.04 0.12 0.77 -0.75 4.29 4.39 1g6pA4 GLU 66 HB2 -0.02 0.05 0.09 -0.04 2.09 2.17 1g6pA4 GLU 66 HB3 -0.02 0.05 -0.05 -0.04 1.99 1.93 1g6pA4 GLU 66 HG2 -0.01 -0.07 -0.04 -0.04 2.34 2.18 1g6pA4 GLU 66 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38