============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 7 1.040 108.821 -2.176 -1.260 -99.200 -91.000 TRP6 7 1.020 106.652 -3.102 -1.214 -99.200 -91.000 TYR 16 0.840 93.427 6.995 5.974 -99.200 -91.000 HIS 17 0.900 102.379 9.212 4.510 -99.200 -91.000 TYR 18 0.840 99.260 5.004 -2.476 -99.200 -91.000 TYR 19 0.840 105.055 3.137 2.356 -99.200 -91.000 TYR 20 0.840 102.655 -0.698 -7.685 -99.200 -91.000 TRP 29 1.040 96.663 -0.171 1.864 -99.200 -91.000 TRP6 29 1.020 95.894 2.054 1.708 -99.200 -91.000 PHE 35 1.000 109.556 3.784 1.568 -99.200 -91.000 TRP 48 1.040 130.574 3.350 3.582 -99.200 -91.000 TRP6 48 1.020 131.016 4.341 1.487 -99.200 -91.000 PHE 57 1.000 134.790 -6.679 -12.522 -99.200 -91.000 TYR 59 0.840 127.264 -2.394 -6.513 -99.200 -91.000 TYR 60 0.840 132.728 -2.717 -0.882 -99.200 -91.000 TYR 61 0.840 124.414 4.536 -2.599 -99.200 -91.000 TRP 70 1.040 132.939 1.117 -8.761 -99.200 -91.000 TRP6 70 1.020 131.915 -0.843 -9.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA3 ASP 1 HA 0.04 0.02 0.16 -0.75 4.63 4.09 2jxwA3 ASP 1 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 2jxwA3 ASP 1 HB3 0.03 -0.07 0.09 -0.04 2.70 2.71 2jxwA3 PRO 2 HA 0.16 -0.05 0.36 -0.51 4.44 4.40 2jxwA3 PRO 2 HB2 0.02 0.15 0.23 -0.04 2.28 2.65 2jxwA3 PRO 2 HB3 0.06 -0.04 0.00 -0.04 2.02 2.00 2jxwA3 PRO 2 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 2jxwA3 PRO 2 HG3 0.11 0.01 0.03 -0.04 2.03 2.14 2jxwA3 PRO 2 HD2 0.04 0.08 0.09 -0.04 3.68 3.85 2jxwA3 PRO 2 HD3 0.06 0.21 0.14 -0.04 3.65 4.02 2jxwA3 SER 3 H 0.07 0.39 0.38 -0.55 8.46 8.75 2jxwA3 SER 3 HA 0.03 0.23 0.92 -0.75 4.49 4.92 2jxwA3 SER 3 HB2 0.03 0.04 -0.07 -0.04 3.95 3.91 2jxwA3 SER 3 HB3 0.03 -0.01 0.02 -0.04 3.93 3.92 2jxwA3 LYS 4 H 0.06 0.08 0.12 -0.55 8.42 8.12 2jxwA3 LYS 4 HA 0.05 0.22 0.64 -0.75 4.32 4.47 2jxwA3 LYS 4 HB2 0.02 -0.06 0.00 -0.04 1.87 1.79 2jxwA3 LYS 4 HB3 0.02 0.00 0.23 -0.04 1.79 2.00 2jxwA3 LYS 4 HG2 0.01 0.05 0.10 -0.04 1.46 1.59 2jxwA3 LYS 4 HG3 0.02 0.07 -0.21 -0.04 1.46 1.29 2jxwA3 LYS 4 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 2jxwA3 LYS 4 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 2jxwA3 LYS 4 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 2jxwA3 LYS 4 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.83 2jxwA3 GLY 5 H 0.15 0.10 -0.02 -0.55 8.43 8.11 2jxwA3 GLY 5 HA2 0.01 0.11 0.48 -0.51 4.01 4.11 2jxwA3 GLY 5 HA3 0.12 -0.02 0.32 -0.51 4.01 3.93 2jxwA3 ARG 6 H -0.23 0.06 0.09 -0.55 8.46 7.82 2jxwA3 ARG 6 HA 0.05 0.29 0.95 -0.75 4.34 4.87 2jxwA3 ARG 6 HB2 -0.13 -0.18 0.23 -0.04 1.90 1.78 2jxwA3 ARG 6 HB3 -0.04 0.04 0.09 -0.04 1.80 1.85 2jxwA3 ARG 6 HG2 -0.02 0.25 -0.30 -0.04 1.67 1.57 2jxwA3 ARG 6 HG3 -0.05 -0.03 -0.05 -0.04 1.67 1.49 2jxwA3 ARG 6 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 2jxwA3 ARG 6 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.10 2jxwA3 TRP 7 H 0.35 0.29 0.04 -0.55 7.97 8.10 2jxwA3 TRP 7 HA 0.04 0.32 1.01 -0.75 4.62 5.24 2jxwA3 TRP 7 HB2 0.22 0.05 0.02 -0.04 3.23 3.48 2jxwA3 TRP 7 HB3 -0.12 0.00 -0.06 -0.04 3.23 3.02 2jxwA3 TRP 7 HD1 0.04 0.08 -0.24 -0.04 7.22 7.06 2jxwA3 TRP 7 HE1 -0.03 -0.00 -0.13 -0.04 10.20 10.00 2jxwA3 TRP 7 HE3 -0.04 -0.03 -0.30 -0.04 7.59 7.17 2jxwA3 TRP 7 HZ2 -0.04 0.03 -0.08 -0.04 7.44 7.30 2jxwA3 TRP 7 HZ3 -0.04 0.04 -0.22 -0.04 7.13 6.86 2jxwA3 TRP 7 HH2 -0.05 0.02 -0.11 -0.04 7.19 7.01 2jxwA3 VAL 8 H 0.31 0.44 0.37 -0.55 8.24 8.81 2jxwA3 VAL 8 HA 0.30 0.19 0.99 -0.75 4.13 4.85 2jxwA3 VAL 8 HB 0.15 0.00 -0.04 -0.04 2.12 2.19 2jxwA3 VAL 8 HG13 0.19 -0.03 0.03 -0.04 0.97 1.12 2jxwA3 VAL 8 HG23 0.07 0.03 -0.02 -0.04 0.95 0.99 2jxwA3 GLU 9 H 0.27 0.16 0.17 -0.55 8.60 8.65 2jxwA3 GLU 9 HA 0.02 0.20 0.79 -0.75 4.29 4.55 2jxwA3 GLU 9 HB2 0.68 -0.01 0.02 -0.04 2.09 2.74 2jxwA3 GLU 9 HB3 0.20 -0.02 0.11 -0.04 1.99 2.25 2jxwA3 GLU 9 HG2 -0.08 -0.02 -0.25 -0.04 2.34 1.94 2jxwA3 GLU 9 HG3 -0.14 0.04 -0.02 -0.04 2.34 2.18 2jxwA3 GLY 10 H -0.73 0.66 0.39 -0.55 8.43 8.20 2jxwA3 GLY 10 HA2 -0.36 0.13 0.93 -0.51 4.01 4.20 2jxwA3 GLY 10 HA3 -1.33 0.03 0.28 -0.51 4.01 2.47 2jxwA3 ILE 11 H -0.13 0.15 0.18 -0.55 8.25 7.90 2jxwA3 ILE 11 HA -0.20 0.21 0.93 -0.75 4.18 4.36 2jxwA3 ILE 11 HB -0.05 -0.02 0.05 -0.04 1.89 1.83 2jxwA3 ILE 11 HG12 -0.19 -0.04 -0.06 -0.04 1.49 1.16 2jxwA3 ILE 11 HG13 -0.13 0.02 -0.04 -0.04 1.21 1.01 2jxwA3 ILE 11 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2jxwA3 ILE 11 HD13 -0.60 0.01 -0.20 -0.04 0.88 0.05 2jxwA3 THR 12 H 0.10 0.36 0.31 -0.55 8.28 8.50 2jxwA3 THR 12 HA 0.12 0.17 0.93 -0.75 4.39 4.85 2jxwA3 THR 12 HB 0.40 0.04 0.05 -0.04 4.32 4.77 2jxwA3 THR 12 HG23 0.16 -0.00 0.06 -0.04 1.22 1.39 2jxwA3 SER 13 H 0.10 0.13 0.15 -0.55 8.46 8.29 2jxwA3 SER 13 HA 0.01 0.05 0.35 -0.75 4.49 4.15 2jxwA3 SER 13 HB2 0.09 0.01 0.09 -0.04 3.95 4.10 2jxwA3 SER 13 HB3 0.03 0.02 0.07 -0.04 3.93 4.02 2jxwA3 GLU 14 H -0.05 0.13 0.12 -0.55 8.60 8.26 2jxwA3 GLU 14 HA -0.11 0.01 0.42 -0.75 4.29 3.86 2jxwA3 GLU 14 HB2 -0.06 -0.04 -0.36 -0.04 2.09 1.59 2jxwA3 GLU 14 HB3 -0.98 0.05 0.21 -0.04 1.99 1.22 2jxwA3 GLU 14 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 2jxwA3 GLU 14 HG3 0.07 -0.00 -0.03 -0.04 2.34 2.35 2jxwA3 GLY 15 H -0.47 0.44 -0.36 -0.55 8.43 7.50 2jxwA3 GLY 15 HA2 -0.06 0.01 0.24 -0.51 4.01 3.69 2jxwA3 GLY 15 HA3 -0.15 0.15 0.82 -0.51 4.01 4.32 2jxwA3 TYR 16 H -0.02 0.28 0.15 -0.55 8.29 8.16 2jxwA3 TYR 16 HA 0.21 0.19 0.98 -0.75 4.56 5.20 2jxwA3 TYR 16 HB2 0.40 -0.05 0.07 -0.04 3.06 3.44 2jxwA3 TYR 16 HB3 0.40 0.06 0.01 -0.04 2.98 3.40 2jxwA3 TYR 16 HD2 0.12 0.03 -0.04 -0.04 7.15 7.22 2jxwA3 TYR 16 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 2jxwA3 HIS 17 H 0.37 0.18 0.15 -0.55 8.41 8.57 2jxwA3 HIS 17 HA -0.09 0.28 0.96 -0.75 4.63 5.03 2jxwA3 HIS 17 HB2 -0.05 -0.02 0.16 -0.04 3.26 3.32 2jxwA3 HIS 17 HB3 -0.34 0.01 -0.02 -0.04 3.20 2.81 2jxwA3 HIS 17 HD2 0.03 -0.07 -0.39 -0.04 6.97 6.50 2jxwA3 HIS 17 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.66 2jxwA3 TYR 18 H -0.36 0.64 0.35 -0.55 8.29 8.36 2jxwA3 TYR 18 HA -0.62 0.18 1.00 -0.75 4.56 4.36 2jxwA3 TYR 18 HB2 -1.34 0.10 0.10 -0.04 3.06 1.88 2jxwA3 TYR 18 HB3 -1.25 -0.04 -0.07 -0.04 2.98 1.57 2jxwA3 TYR 18 HD2 -0.27 0.07 -0.29 -0.04 7.15 6.62 2jxwA3 TYR 18 HE2 -0.12 0.08 -0.24 -0.04 6.85 6.53 2jxwA3 TYR 19 H -0.21 0.61 0.28 -0.55 8.29 8.43 2jxwA3 TYR 19 HA -0.13 0.47 1.11 -0.75 4.56 5.25 2jxwA3 TYR 19 HB2 -0.13 -0.06 -0.09 -0.04 3.06 2.75 2jxwA3 TYR 19 HB3 0.06 -0.03 -0.03 -0.04 2.98 2.94 2jxwA3 TYR 19 HD2 -0.29 0.04 -0.42 -0.04 7.15 6.44 2jxwA3 TYR 19 HE2 -0.20 -0.04 -0.17 -0.04 6.85 6.41 2jxwA3 TYR 20 H 0.37 0.38 0.35 -0.55 8.29 8.84 2jxwA3 TYR 20 HA 0.16 0.22 1.05 -0.75 4.56 5.24 2jxwA3 TYR 20 HB2 0.12 0.03 -0.13 -0.04 3.06 3.04 2jxwA3 TYR 20 HB3 0.07 -0.00 0.00 -0.04 2.98 3.01 2jxwA3 TYR 20 HD2 -0.00 -0.05 -0.34 -0.04 7.15 6.72 2jxwA3 TYR 20 HE2 -0.03 -0.00 -0.30 -0.04 6.85 6.48 2jxwA3 ASP 21 H -1.02 0.63 0.29 -0.55 8.40 7.75 2jxwA3 ASP 21 HA -0.83 0.37 1.12 -0.75 4.63 4.54 2jxwA3 ASP 21 HB2 -2.03 0.10 0.04 -0.04 2.71 0.78 2jxwA3 ASP 21 HB3 -0.82 -0.18 0.21 -0.04 2.70 1.87 2jxwA3 LEU 22 H -0.31 0.42 0.27 -0.55 8.37 8.19 2jxwA3 LEU 22 HA 0.02 0.14 0.54 -0.75 4.35 4.31 2jxwA3 LEU 22 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 2jxwA3 LEU 22 HB3 0.11 0.02 0.06 -0.04 1.64 1.79 2jxwA3 LEU 22 HG -0.13 -0.16 0.20 -0.04 1.64 1.51 2jxwA3 LEU 22 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 2jxwA3 LEU 22 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 2jxwA3 ILE 23 H -0.27 0.04 0.04 -0.55 8.25 7.52 2jxwA3 ILE 23 HA -0.10 0.13 0.41 -0.75 4.18 3.87 2jxwA3 ILE 23 HB -0.21 -0.11 0.11 -0.04 1.89 1.65 2jxwA3 ILE 23 HG12 -0.09 0.09 0.05 -0.04 1.49 1.50 2jxwA3 ILE 23 HG13 -0.13 -0.05 0.12 -0.04 1.21 1.10 2jxwA3 ILE 23 HG23 -0.08 0.03 -0.05 -0.04 0.93 0.79 2jxwA3 ILE 23 HD13 -0.18 0.04 0.12 -0.04 0.88 0.82 2jxwA3 SER 24 H -0.30 -0.06 -0.14 -0.55 8.46 7.41 2jxwA3 SER 24 HA -0.10 0.18 0.58 -0.75 4.49 4.39 2jxwA3 SER 24 HB2 -0.14 0.00 0.02 -0.04 3.95 3.79 2jxwA3 SER 24 HB3 -0.25 -0.09 0.02 -0.04 3.93 3.57 2jxwA3 GLY 25 H -0.37 0.04 -0.22 -0.55 8.43 7.34 2jxwA3 GLY 25 HA2 -0.17 0.09 0.36 -0.51 4.01 3.78 2jxwA3 GLY 25 HA3 -0.03 0.13 0.61 -0.51 4.01 4.22 2jxwA3 ALA 26 H -0.54 0.13 0.21 -0.55 8.40 7.65 2jxwA3 ALA 26 HA 0.03 0.19 0.88 -0.75 4.34 4.69 2jxwA3 ALA 26 HB3 -0.02 0.01 -0.10 -0.04 1.41 1.27 2jxwA3 SER 27 H 0.14 0.18 0.18 -0.55 8.46 8.41 2jxwA3 SER 27 HA 0.25 0.13 0.99 -0.75 4.49 5.11 2jxwA3 SER 27 HB2 0.11 -0.00 0.02 -0.04 3.95 4.03 2jxwA3 SER 27 HB3 0.11 0.06 0.08 -0.04 3.93 4.13 2jxwA3 GLN 28 H 0.15 1.00 0.50 -0.55 8.47 9.58 2jxwA3 GLN 28 HA 0.20 0.17 0.87 -0.75 4.36 4.85 2jxwA3 GLN 28 HB2 0.39 0.01 -0.16 -0.04 2.15 2.35 2jxwA3 GLN 28 HB3 0.09 0.01 -0.02 -0.04 2.02 2.06 2jxwA3 GLN 28 HG2 0.09 -0.23 0.16 -0.04 2.40 2.37 2jxwA3 GLN 28 HG3 0.16 0.09 0.10 -0.04 2.39 2.70 2jxwA3 GLN 28 HE21 -0.43 0.14 0.03 -0.04 6.97 6.66 2jxwA3 GLN 28 HE22 -0.52 -0.04 -0.03 -0.04 7.69 7.06 2jxwA3 TRP 29 H 0.29 0.13 0.19 -0.55 7.97 8.03 2jxwA3 TRP 29 HA 0.08 0.20 0.96 -0.75 4.62 5.10 2jxwA3 TRP 29 HB2 0.02 -0.01 0.05 -0.04 3.23 3.25 2jxwA3 TRP 29 HB3 0.02 0.04 0.17 -0.04 3.23 3.41 2jxwA3 TRP 29 HD1 0.05 -0.01 -0.17 -0.04 7.22 7.04 2jxwA3 TRP 29 HE1 0.01 0.01 -0.12 -0.04 10.20 10.05 2jxwA3 TRP 29 HE3 0.04 0.04 -0.07 -0.04 7.59 7.57 2jxwA3 TRP 29 HZ2 -0.08 -0.01 -0.06 -0.04 7.44 7.25 2jxwA3 TRP 29 HZ3 0.12 -0.04 -0.16 -0.04 7.13 7.02 2jxwA3 TRP 29 HH2 -0.03 -0.02 -0.06 -0.04 7.19 7.03 2jxwA3 GLU 30 H 0.13 0.04 0.07 -0.55 8.60 8.30 2jxwA3 GLU 30 HA 0.11 0.20 0.94 -0.75 4.29 4.79 2jxwA3 GLU 30 HB2 0.04 -0.08 0.06 -0.04 2.09 2.07 2jxwA3 GLU 30 HB3 -0.02 0.08 -0.12 -0.04 1.99 1.89 2jxwA3 GLU 30 HG2 0.10 0.10 -0.16 -0.04 2.34 2.33 2jxwA3 GLU 30 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.28 2jxwA3 LYS 31 H 0.04 0.15 0.06 -0.55 8.42 8.12 2jxwA3 LYS 31 HA -0.63 0.08 0.34 -0.75 4.32 3.36 2jxwA3 LYS 31 HB2 0.03 0.01 0.09 -0.04 1.87 1.95 2jxwA3 LYS 31 HB3 -0.09 -0.02 0.10 -0.04 1.79 1.74 2jxwA3 LYS 31 HG2 -0.29 0.10 -0.11 -0.04 1.46 1.12 2jxwA3 LYS 31 HG3 -0.65 0.00 -0.04 -0.04 1.46 0.74 2jxwA3 LYS 31 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 2jxwA3 LYS 31 HD3 0.11 -0.08 -0.03 -0.04 1.68 1.63 2jxwA3 LYS 31 HE2 0.18 -0.01 -0.04 -0.04 2.99 3.08 2jxwA3 LYS 31 HE3 0.17 0.02 -0.03 -0.04 2.99 3.11 2jxwA3 PRO 32 HA -0.29 0.05 0.37 -0.51 4.44 4.05 2jxwA3 PRO 32 HB2 -0.50 0.07 -0.20 -0.04 2.28 1.61 2jxwA3 PRO 32 HB3 -0.72 0.03 0.03 -0.04 2.02 1.32 2jxwA3 PRO 32 HG2 -1.04 0.01 -0.13 -0.04 2.03 0.83 2jxwA3 PRO 32 HG3 -2.63 0.01 -0.05 -0.04 2.03 -0.68 2jxwA3 PRO 32 HD2 -1.15 0.00 0.13 -0.04 3.68 2.62 2jxwA3 PRO 32 HD3 -0.93 0.32 0.22 -0.04 3.65 3.23 2jxwA3 GLU 33 H -0.14 0.13 0.10 -0.55 8.60 8.15 2jxwA3 GLU 33 HA -0.07 0.01 0.47 -0.75 4.29 3.94 2jxwA3 GLU 33 HB2 -0.05 -0.03 0.19 -0.04 2.09 2.16 2jxwA3 GLU 33 HB3 -0.03 0.08 0.24 -0.04 1.99 2.24 2jxwA3 GLU 33 HG2 -0.02 0.00 0.04 -0.04 2.34 2.33 2jxwA3 GLU 33 HG3 -0.03 0.01 0.02 -0.04 2.34 2.31 2jxwA3 GLY 34 H -0.05 0.11 0.34 -0.55 8.43 8.28 2jxwA3 GLY 34 HA2 0.00 0.03 0.24 -0.51 4.01 3.77 2jxwA3 GLY 34 HA3 0.01 0.23 0.72 -0.51 4.01 4.46 2jxwA3 PHE 35 H 0.04 -0.05 0.22 -0.55 8.34 7.99 2jxwA3 PHE 35 HA -0.07 0.22 0.91 -0.75 4.62 4.93 2jxwA3 PHE 35 HB2 -0.37 0.07 -0.06 -0.04 3.15 2.75 2jxwA3 PHE 35 HB3 -0.22 -0.08 0.09 -0.04 3.06 2.82 2jxwA3 PHE 35 HD2 -0.10 -0.01 -0.07 -0.04 7.28 7.07 2jxwA3 PHE 35 HE2 0.13 0.11 -0.18 -0.04 7.38 7.41 2jxwA3 PHE 35 HZ 0.17 -0.09 -0.11 -0.04 7.32 7.25 2jxwA3 GLN 36 H 0.04 0.01 0.20 -0.55 8.47 8.17 2jxwA3 GLN 36 HA -0.15 0.29 0.87 -0.75 4.36 4.61 2jxwA3 GLN 36 HB2 0.02 -0.02 -0.04 -0.04 2.15 2.06 2jxwA3 GLN 36 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.00 2jxwA3 GLN 36 HG2 -0.10 -0.09 -0.46 -0.04 2.40 1.71 2jxwA3 GLN 36 HG3 0.15 0.01 -0.08 -0.04 2.39 2.43 2jxwA3 GLN 36 HE21 -1.04 0.03 -0.15 -0.04 6.97 5.78 2jxwA3 GLN 36 HE22 -0.26 0.00 -0.02 -0.04 7.69 7.37 2jxwA3 GLY 37 H -0.05 0.19 0.06 -0.55 8.43 8.08 2jxwA3 GLY 37 HA2 -0.03 0.17 0.50 -0.51 4.01 4.14 2jxwA3 GLY 37 HA3 -0.03 0.05 0.37 -0.51 4.01 3.89 2jxwA3 ASP 38 H -0.01 0.50 -0.18 -0.55 8.40 8.16 2jxwA3 ASP 38 HA -0.00 0.06 0.44 -0.75 4.63 4.37 2jxwA3 ASP 38 HB2 -0.00 -0.00 0.11 -0.04 2.71 2.77 2jxwA3 ASP 38 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 2jxwA3 LEU 39 H -0.01 0.27 0.26 -0.55 8.37 8.35 2jxwA3 LEU 39 HA -0.01 0.01 0.46 -0.75 4.35 4.05 2jxwA3 LEU 39 HB2 -0.01 0.06 0.04 -0.04 1.64 1.70 2jxwA3 LEU 39 HB3 -0.01 0.01 0.12 -0.04 1.64 1.72 2jxwA3 LEU 39 HG -0.01 -0.06 0.20 -0.04 1.64 1.73 2jxwA3 LEU 39 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.90 2jxwA3 LEU 39 HD23 -0.01 0.04 0.13 -0.04 0.89 1.01 2jxwA3 LYS 40 H -0.01 0.12 0.24 -0.55 8.42 8.22 2jxwA3 LYS 40 HA -0.00 0.13 0.63 -0.75 4.32 4.33 2jxwA3 LYS 40 HB2 -0.00 -0.02 -0.02 -0.04 1.87 1.79 2jxwA3 LYS 40 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.79 2jxwA3 LYS 40 HG2 -0.01 -0.00 -0.05 -0.04 1.46 1.36 2jxwA3 LYS 40 HG3 -0.01 0.14 0.12 -0.04 1.46 1.67 2jxwA3 LYS 40 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2jxwA3 LYS 40 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 2jxwA3 LYS 40 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2jxwA3 LYS 40 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 2jxwA3 LYS 41 H -0.00 0.13 0.11 -0.55 8.42 8.10 2jxwA3 LYS 41 HA -0.00 0.14 0.67 -0.75 4.32 4.38 2jxwA3 LYS 41 HB2 -0.00 -0.00 0.14 -0.04 1.87 1.96 2jxwA3 LYS 41 HB3 -0.00 -0.01 0.22 -0.04 1.79 1.95 2jxwA3 LYS 41 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 2jxwA3 LYS 41 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2jxwA3 LYS 41 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2jxwA3 LYS 41 HD3 -0.00 -0.02 -0.11 -0.04 1.68 1.51 2jxwA3 LYS 41 HE2 -0.00 -0.01 -0.19 -0.04 2.99 2.75 2jxwA3 LYS 41 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 2jxwA3 THR 42 H -0.00 0.41 0.25 -0.55 8.28 8.39 2jxwA3 THR 42 HA -0.00 0.12 0.54 -0.75 4.39 4.30 2jxwA3 THR 42 HB -0.00 -0.15 0.00 -0.04 4.32 4.13 2jxwA3 THR 42 HG23 -0.00 0.03 0.09 -0.04 1.22 1.29 2jxwA3 ALA 43 H 0.00 0.17 0.10 -0.55 8.40 8.13 2jxwA3 ALA 43 HA 0.00 0.23 0.77 -0.75 4.34 4.58 2jxwA3 ALA 43 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2jxwA3 VAL 44 H 0.00 0.09 -0.39 -0.55 8.24 7.40 2jxwA3 VAL 44 HA 0.00 0.17 0.89 -0.75 4.13 4.44 2jxwA3 VAL 44 HB 0.00 0.00 0.06 -0.04 2.12 2.14 2jxwA3 VAL 44 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 2jxwA3 VAL 44 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 2jxwA3 LYS 45 H 0.01 0.21 0.07 -0.55 8.42 8.16 2jxwA3 LYS 45 HA 0.01 0.19 0.92 -0.75 4.32 4.68 2jxwA3 LYS 45 HB2 0.01 -0.00 0.13 -0.04 1.87 1.96 2jxwA3 LYS 45 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 2jxwA3 LYS 45 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 2jxwA3 LYS 45 HG3 0.00 0.04 -0.29 -0.04 1.46 1.18 2jxwA3 LYS 45 HD2 0.00 0.02 -0.09 -0.04 1.69 1.59 2jxwA3 LYS 45 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2jxwA3 LYS 45 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2jxwA3 LYS 45 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2jxwA3 THR 46 H 0.01 0.29 0.12 -0.55 8.28 8.15 2jxwA3 THR 46 HA 0.05 0.13 0.88 -0.75 4.39 4.69 2jxwA3 THR 46 HB 0.02 0.05 -0.10 -0.04 4.32 4.25 2jxwA3 THR 46 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 2jxwA3 VAL 47 H 0.09 0.09 0.15 -0.55 8.24 8.03 2jxwA3 VAL 47 HA -0.06 0.21 0.81 -0.75 4.13 4.34 2jxwA3 VAL 47 HB -0.07 -0.05 0.10 -0.04 2.12 2.06 2jxwA3 VAL 47 HG13 -0.31 -0.02 0.04 -0.04 0.97 0.63 2jxwA3 VAL 47 HG23 -0.01 0.04 -0.26 -0.04 0.95 0.68 2jxwA3 TRP 48 H 0.29 0.00 0.21 -0.55 7.97 7.93 2jxwA3 TRP 48 HA -0.02 0.33 0.74 -0.75 4.62 4.91 2jxwA3 TRP 48 HB2 -0.09 -0.03 0.11 -0.04 3.23 3.19 2jxwA3 TRP 48 HB3 -0.05 0.06 0.03 -0.04 3.23 3.24 2jxwA3 TRP 48 HD1 -0.06 -0.04 0.08 -0.04 7.22 7.16 2jxwA3 TRP 48 HE1 -0.06 0.01 0.01 -0.04 10.20 10.11 2jxwA3 TRP 48 HE3 0.02 0.02 -0.35 -0.04 7.59 7.23 2jxwA3 TRP 48 HZ2 -0.05 -0.00 -0.00 -0.04 7.44 7.34 2jxwA3 TRP 48 HZ3 -0.01 0.11 -0.16 -0.04 7.13 7.02 2jxwA3 TRP 48 HH2 -0.04 0.03 -0.04 -0.04 7.19 7.10 2jxwA3 VAL 49 H 0.24 0.35 0.39 -0.55 8.24 8.67 2jxwA3 VAL 49 HA 0.11 0.17 0.92 -0.75 4.13 4.58 2jxwA3 VAL 49 HB 0.08 0.07 -0.03 -0.04 2.12 2.19 2jxwA3 VAL 49 HG13 0.12 0.00 -0.00 -0.04 0.97 1.05 2jxwA3 VAL 49 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 2jxwA3 GLU 50 H 0.07 0.17 0.15 -0.55 8.60 8.43 2jxwA3 GLU 50 HA 0.12 0.18 0.85 -0.75 4.29 4.68 2jxwA3 GLU 50 HB2 0.21 -0.02 0.01 -0.04 2.09 2.26 2jxwA3 GLU 50 HB3 0.05 -0.02 0.14 -0.04 1.99 2.12 2jxwA3 GLU 50 HG2 -0.05 0.02 -0.28 -0.04 2.34 1.98 2jxwA3 GLU 50 HG3 0.07 0.02 -0.05 -0.04 2.34 2.34 2jxwA3 GLY 51 H -0.65 0.81 0.42 -0.55 8.43 8.46 2jxwA3 GLY 51 HA2 -0.32 0.17 0.95 -0.51 4.01 4.29 2jxwA3 GLY 51 HA3 -1.43 0.02 0.29 -0.51 4.01 2.38 2jxwA3 LEU 52 H -0.01 0.18 0.17 -0.55 8.37 8.17 2jxwA3 LEU 52 HA 0.05 0.22 1.03 -0.75 4.35 4.89 2jxwA3 LEU 52 HB2 0.00 -0.02 0.02 -0.04 1.64 1.60 2jxwA3 LEU 52 HB3 0.06 -0.01 0.00 -0.04 1.64 1.64 2jxwA3 LEU 52 HG 0.03 0.03 -0.03 -0.04 1.64 1.64 2jxwA3 LEU 52 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2jxwA3 LEU 52 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 2jxwA3 SER 53 H 0.24 0.76 0.38 -0.55 8.46 9.30 2jxwA3 SER 53 HA 0.21 0.14 0.92 -0.75 4.49 5.01 2jxwA3 SER 53 HB2 0.61 0.17 0.14 -0.04 3.95 4.83 2jxwA3 SER 53 HB3 0.49 0.03 0.05 -0.04 3.93 4.47 2jxwA3 GLU 54 H 0.15 0.12 0.16 -0.55 8.60 8.48 2jxwA3 GLU 54 HA 0.04 0.05 0.33 -0.75 4.29 3.95 2jxwA3 GLU 54 HB2 0.09 0.01 0.17 -0.04 2.09 2.31 2jxwA3 GLU 54 HB3 0.09 0.04 -0.03 -0.04 1.99 2.04 2jxwA3 GLU 54 HG2 0.03 -0.03 0.08 -0.04 2.34 2.37 2jxwA3 GLU 54 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 2jxwA3 ASP 55 H -0.03 0.13 0.11 -0.55 8.40 8.06 2jxwA3 ASP 55 HA -0.11 0.01 0.41 -0.75 4.63 4.19 2jxwA3 ASP 55 HB2 0.02 -0.07 -0.30 -0.04 2.71 2.32 2jxwA3 ASP 55 HB3 -0.73 0.09 0.27 -0.04 2.70 2.29 2jxwA3 GLY 56 H -0.47 0.48 -0.42 -0.55 8.43 7.47 2jxwA3 GLY 56 HA2 -0.15 0.00 0.22 -0.51 4.01 3.58 2jxwA3 GLY 56 HA3 -0.28 0.14 0.80 -0.51 4.01 4.16 2jxwA3 PHE 57 H -0.02 0.42 0.19 -0.55 8.34 8.38 2jxwA3 PHE 57 HA 0.12 0.19 0.99 -0.75 4.62 5.16 2jxwA3 PHE 57 HB2 0.35 -0.06 0.06 -0.04 3.15 3.46 2jxwA3 PHE 57 HB3 0.31 0.05 0.01 -0.04 3.06 3.39 2jxwA3 PHE 57 HD2 0.07 0.04 -0.02 -0.04 7.28 7.33 2jxwA3 PHE 57 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 2jxwA3 PHE 57 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.19 2jxwA3 THR 58 H 0.22 0.18 0.15 -0.55 8.28 8.29 2jxwA3 THR 58 HA -0.04 0.30 1.00 -0.75 4.39 4.89 2jxwA3 THR 58 HB -0.13 -0.03 0.10 -0.04 4.32 4.21 2jxwA3 THR 58 HG23 -0.21 0.03 -0.04 -0.04 1.22 0.95 2jxwA3 TYR 59 H -0.34 0.54 0.28 -0.55 8.29 8.22 2jxwA3 TYR 59 HA -0.69 0.18 1.03 -0.75 4.56 4.33 2jxwA3 TYR 59 HB2 -1.52 0.10 0.07 -0.04 3.06 1.66 2jxwA3 TYR 59 HB3 -1.53 -0.04 -0.10 -0.04 2.98 1.28 2jxwA3 TYR 59 HD2 -0.25 0.05 -0.32 -0.04 7.15 6.59 2jxwA3 TYR 59 HE2 -0.09 0.09 -0.23 -0.04 6.85 6.58 2jxwA3 TYR 60 H -0.23 0.64 0.32 -0.55 8.29 8.47 2jxwA3 TYR 60 HA -0.04 0.45 1.17 -0.75 4.56 5.38 2jxwA3 TYR 60 HB2 0.03 -0.05 -0.00 -0.04 3.06 2.99 2jxwA3 TYR 60 HB3 0.20 -0.02 0.02 -0.04 2.98 3.15 2jxwA3 TYR 60 HD2 -0.06 0.03 -0.32 -0.04 7.15 6.76 2jxwA3 TYR 60 HE2 -0.03 -0.04 -0.17 -0.04 6.85 6.56 2jxwA3 TYR 61 H 0.35 0.39 0.35 -0.55 8.29 8.84 2jxwA3 TYR 61 HA 0.15 0.22 1.06 -0.75 4.56 5.24 2jxwA3 TYR 61 HB2 0.11 0.01 -0.10 -0.04 3.06 3.04 2jxwA3 TYR 61 HB3 0.04 0.01 0.04 -0.04 2.98 3.02 2jxwA3 TYR 61 HD2 -0.02 -0.04 -0.31 -0.04 7.15 6.74 2jxwA3 TYR 61 HE2 -0.05 0.02 -0.30 -0.04 6.85 6.48 2jxwA3 ASN 62 H -1.08 0.41 0.22 -0.55 8.53 7.53 2jxwA3 ASN 62 HA -1.24 0.17 0.94 -0.75 4.76 3.88 2jxwA3 ASN 62 HB2 -2.44 0.13 0.04 -0.04 2.88 0.58 2jxwA3 ASN 62 HB3 -0.88 -0.19 0.18 -0.04 2.79 1.86 2jxwA3 ASN 62 HD21 -0.40 0.05 0.03 -0.04 7.03 6.67 2jxwA3 ASN 62 HD22 -0.33 0.09 0.03 -0.04 7.74 7.49 2jxwA3 THR 63 H -0.53 0.22 0.10 -0.55 8.28 7.52 2jxwA3 THR 63 HA -0.18 0.18 0.54 -0.75 4.39 4.19 2jxwA3 THR 63 HB -0.09 0.04 0.03 -0.04 4.32 4.26 2jxwA3 THR 63 HG23 -0.02 0.05 -0.02 -0.04 1.22 1.19 2jxwA3 GLU 64 H -0.38 -0.04 -0.04 -0.55 8.60 7.59 2jxwA3 GLU 64 HA -0.14 0.14 0.39 -0.75 4.29 3.93 2jxwA3 GLU 64 HB2 -0.21 -0.11 0.09 -0.04 2.09 1.82 2jxwA3 GLU 64 HB3 -0.11 0.08 0.03 -0.04 1.99 1.95 2jxwA3 GLU 64 HG2 -0.16 0.07 0.04 -0.04 2.34 2.25 2jxwA3 GLU 64 HG3 -0.32 -0.12 0.09 -0.04 2.34 1.94 2jxwA3 THR 65 H -0.28 -0.07 -0.11 -0.55 8.28 7.26 2jxwA3 THR 65 HA -0.09 0.19 0.61 -0.75 4.39 4.35 2jxwA3 THR 65 HB -0.07 0.07 -0.07 -0.04 4.32 4.21 2jxwA3 THR 65 HG23 -0.05 -0.00 -0.03 -0.04 1.22 1.09 2jxwA3 GLY 66 H -0.39 -0.11 -0.13 -0.55 8.43 7.25 2jxwA3 GLY 66 HA2 -0.34 0.22 0.35 -0.51 4.01 3.73 2jxwA3 GLY 66 HA3 -0.04 0.19 0.73 -0.51 4.01 4.37 2jxwA3 GLU 67 H -0.46 0.04 0.21 -0.55 8.60 7.84 2jxwA3 GLU 67 HA 0.10 0.20 0.90 -0.75 4.29 4.73 2jxwA3 GLU 67 HB2 -0.00 0.05 -0.21 -0.04 2.09 1.88 2jxwA3 GLU 67 HB3 0.01 -0.08 -0.01 -0.04 1.99 1.88 2jxwA3 GLU 67 HG2 0.11 0.12 0.04 -0.04 2.34 2.57 2jxwA3 GLU 67 HG3 0.07 0.02 0.05 -0.04 2.34 2.44 2jxwA3 SER 68 H 0.18 0.16 0.16 -0.55 8.46 8.42 2jxwA3 SER 68 HA 0.30 0.09 0.75 -0.75 4.49 4.87 2jxwA3 SER 68 HB2 0.02 0.04 -0.04 -0.04 3.95 3.93 2jxwA3 SER 68 HB3 0.13 0.01 0.06 -0.04 3.93 4.09 2jxwA3 ARG 69 H 0.12 0.82 0.50 -0.55 8.46 9.36 2jxwA3 ARG 69 HA 0.20 0.15 0.90 -0.75 4.34 4.84 2jxwA3 ARG 69 HB2 0.42 0.01 -0.07 -0.04 1.90 2.22 2jxwA3 ARG 69 HB3 0.19 -0.01 0.05 -0.04 1.80 2.00 2jxwA3 ARG 69 HG2 0.02 0.07 0.04 -0.04 1.67 1.76 2jxwA3 ARG 69 HG3 0.15 -0.19 0.17 -0.04 1.67 1.75 2jxwA3 ARG 69 HD2 0.21 0.17 0.01 -0.04 3.22 3.56 2jxwA3 ARG 69 HD3 0.22 -0.03 -0.04 -0.04 3.22 3.32 2jxwA3 TRP 70 H 0.32 0.18 0.15 -0.55 7.97 8.06 2jxwA3 TRP 70 HA 0.07 0.20 0.98 -0.75 4.62 5.11 2jxwA3 TRP 70 HB2 0.03 -0.00 0.09 -0.04 3.23 3.30 2jxwA3 TRP 70 HB3 0.01 0.04 0.20 -0.04 3.23 3.45 2jxwA3 TRP 70 HD1 0.05 0.00 -0.16 -0.04 7.22 7.07 2jxwA3 TRP 70 HE1 0.01 0.01 -0.13 -0.04 10.20 10.04 2jxwA3 TRP 70 HE3 0.04 0.06 -0.11 -0.04 7.59 7.54 2jxwA3 TRP 70 HZ2 -0.11 -0.00 -0.07 -0.04 7.44 7.22 2jxwA3 TRP 70 HZ3 0.15 -0.02 -0.19 -0.04 7.13 7.03 2jxwA3 TRP 70 HH2 -0.06 -0.03 -0.06 -0.04 7.19 7.00 2jxwA3 GLU 71 H 0.20 0.13 -0.04 -0.55 8.60 8.34 2jxwA3 GLU 71 HA 0.17 0.16 0.78 -0.75 4.29 4.64 2jxwA3 GLU 71 HB2 0.07 -0.10 0.00 -0.04 2.09 2.03 2jxwA3 GLU 71 HB3 0.02 0.11 -0.09 -0.04 1.99 1.99 2jxwA3 GLU 71 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 2jxwA3 GLU 71 HG3 0.14 0.26 -0.14 -0.04 2.34 2.55 2jxwA3 LYS 72 H 0.11 0.13 0.08 -0.55 8.42 8.19 2jxwA3 LYS 72 HA -0.57 0.03 0.37 -0.75 4.32 3.39 2jxwA3 LYS 72 HB2 -0.03 -0.05 0.17 -0.04 1.87 1.92 2jxwA3 LYS 72 HB3 -0.19 0.12 0.03 -0.04 1.79 1.71 2jxwA3 LYS 72 HG2 -0.52 0.01 0.00 -0.04 1.46 0.92 2jxwA3 LYS 72 HG3 0.11 -0.03 0.01 -0.04 1.46 1.51 2jxwA3 LYS 72 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 2jxwA3 LYS 72 HD3 -0.11 0.03 -0.01 -0.04 1.68 1.54 2jxwA3 LYS 72 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2jxwA3 LYS 72 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2jxwA3 PRO 73 HA -0.38 0.05 0.39 -0.51 4.44 3.99 2jxwA3 PRO 73 HB2 -1.00 -0.03 -0.01 -0.04 2.28 1.20 2jxwA3 PRO 73 HB3 -0.95 -0.03 0.13 -0.04 2.02 1.13 2jxwA3 PRO 73 HG2 -2.46 -0.06 0.05 -0.04 2.03 -0.48 2jxwA3 PRO 73 HG3 -1.43 0.08 0.10 -0.04 2.03 0.74 2jxwA3 PRO 73 HD2 -0.84 0.04 0.16 -0.04 3.68 2.99 2jxwA3 PRO 73 HD3 -0.66 0.19 0.26 -0.04 3.65 3.40 2jxwA3 ASP 74 H -0.22 0.03 0.13 -0.55 8.40 7.79 2jxwA3 ASP 74 HA -0.10 -0.02 0.34 -0.75 4.63 4.10 2jxwA3 ASP 74 HB2 -0.18 -0.03 -0.42 -0.04 2.71 2.03 2jxwA3 ASP 74 HB3 -0.12 0.09 0.11 -0.04 2.70 2.73 2jxwA3 ASP 75 H -0.06 0.08 0.05 -0.55 8.40 7.92 2jxwA3 ASP 75 HA -0.05 0.27 0.62 -0.75 4.63 4.71 2jxwA3 ASP 75 HB2 -0.03 -0.01 0.09 -0.04 2.71 2.71 2jxwA3 ASP 75 HB3 -0.03 0.03 0.06 -0.04 2.70 2.73