============================================================================= 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 1.040 107.839 -1.867 1.927 -99.200 -91.000 TRP6 7 1.020 106.434 -2.930 0.357 -99.200 -91.000 TYR 16 0.840 91.057 5.690 -2.689 -99.200 -91.000 HIS 17 0.900 98.338 8.462 2.158 -99.200 -91.000 TYR 18 0.840 101.195 4.870 -5.440 -99.200 -91.000 TYR 19 0.840 102.527 2.812 1.953 -99.200 -91.000 TYR 20 0.840 107.761 -0.213 -7.237 -99.200 -91.000 TRP 29 1.040 96.536 -0.967 -3.592 -99.200 -91.000 TRP6 29 1.020 96.257 1.229 -4.412 -99.200 -91.000 PHE 35 1.000 106.691 3.565 4.528 -99.200 -91.000 TRP 48 1.040 129.463 -0.890 4.396 -99.200 -91.000 TRP6 48 1.020 127.690 -1.796 3.129 -99.200 -91.000 PHE 57 1.000 125.335 7.129 -12.523 -99.200 -91.000 TYR 59 0.840 130.898 -0.163 -7.370 -99.200 -91.000 TYR 60 0.840 130.132 4.381 -1.022 -99.200 -91.000 TYR 61 0.840 130.964 -6.642 -1.847 -99.200 -91.000 TRP 70 1.040 123.891 0.278 -7.105 -99.200 -91.000 TRP6 70 1.020 125.313 1.049 -8.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA10 ASP 1 HA 0.02 0.00 0.19 -0.75 4.63 4.08 2jxwA10 ASP 1 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 2jxwA10 ASP 1 HB3 0.02 -0.05 0.07 -0.04 2.70 2.69 2jxwA10 PRO 2 HA 0.03 0.02 0.46 -0.51 4.44 4.44 2jxwA10 PRO 2 HB2 0.03 0.02 0.04 -0.04 2.28 2.32 2jxwA10 PRO 2 HB3 0.03 -0.02 0.08 -0.04 2.02 2.08 2jxwA10 PRO 2 HG2 0.02 0.04 0.13 -0.04 2.03 2.18 2jxwA10 PRO 2 HG3 0.03 0.00 0.07 -0.04 2.03 2.09 2jxwA10 PRO 2 HD2 0.02 0.09 0.13 -0.04 3.68 3.88 2jxwA10 PRO 2 HD3 0.02 0.12 0.13 -0.04 3.65 3.88 2jxwA10 SER 3 H 0.04 0.18 0.29 -0.55 8.46 8.42 2jxwA10 SER 3 HA 0.02 0.19 0.78 -0.75 4.49 4.72 2jxwA10 SER 3 HB2 0.05 -0.06 -0.03 -0.04 3.95 3.87 2jxwA10 SER 3 HB3 0.03 0.05 0.01 -0.04 3.93 3.98 2jxwA10 LYS 4 H 0.07 0.16 0.16 -0.55 8.42 8.25 2jxwA10 LYS 4 HA -0.00 0.17 0.66 -0.75 4.32 4.40 2jxwA10 LYS 4 HB2 0.27 0.01 -0.05 -0.04 1.87 2.06 2jxwA10 LYS 4 HB3 0.38 -0.12 0.11 -0.04 1.79 2.13 2jxwA10 LYS 4 HG2 0.10 0.13 -0.15 -0.04 1.46 1.50 2jxwA10 LYS 4 HG3 0.10 -0.09 -0.58 -0.04 1.46 0.85 2jxwA10 LYS 4 HD2 0.18 -0.04 -0.08 -0.04 1.69 1.71 2jxwA10 LYS 4 HD3 0.44 -0.02 -0.06 -0.04 1.68 2.01 2jxwA10 LYS 4 HE2 0.09 0.04 -0.10 -0.04 2.99 2.98 2jxwA10 LYS 4 HE3 0.10 0.00 -0.05 -0.04 2.99 2.99 2jxwA10 GLY 5 H 0.11 0.12 0.04 -0.55 8.43 8.16 2jxwA10 GLY 5 HA2 0.30 0.15 0.30 -0.51 4.01 4.25 2jxwA10 GLY 5 HA3 0.12 0.18 0.75 -0.51 4.01 4.55 2jxwA10 ARG 6 H -0.15 0.08 -0.03 -0.55 8.46 7.80 2jxwA10 ARG 6 HA -0.00 0.20 0.60 -0.75 4.34 4.38 2jxwA10 ARG 6 HB2 -0.20 -0.04 0.19 -0.04 1.90 1.81 2jxwA10 ARG 6 HB3 -0.16 -0.09 0.24 -0.04 1.80 1.75 2jxwA10 ARG 6 HG2 -0.02 0.03 0.01 -0.04 1.67 1.65 2jxwA10 ARG 6 HG3 -0.01 0.04 -0.04 -0.04 1.67 1.63 2jxwA10 ARG 6 HD2 -0.00 0.03 -0.07 -0.04 3.22 3.14 2jxwA10 ARG 6 HD3 -0.07 -0.04 -0.01 -0.04 3.22 3.06 2jxwA10 TRP 7 H 0.24 0.63 0.22 -0.55 7.97 8.51 2jxwA10 TRP 7 HA -0.03 0.40 1.08 -0.75 4.62 5.32 2jxwA10 TRP 7 HB2 -0.46 0.07 0.04 -0.04 3.23 2.84 2jxwA10 TRP 7 HB3 -0.47 -0.01 -0.01 -0.04 3.23 2.70 2jxwA10 TRP 7 HD1 -0.14 0.17 -0.12 -0.04 7.22 7.09 2jxwA10 TRP 7 HE1 -0.11 -0.07 -0.04 -0.04 10.20 9.93 2jxwA10 TRP 7 HE3 -0.11 0.01 -0.32 -0.04 7.59 7.13 2jxwA10 TRP 7 HZ2 -0.09 0.01 -0.06 -0.04 7.44 7.26 2jxwA10 TRP 7 HZ3 -0.11 0.07 -0.29 -0.04 7.13 6.76 2jxwA10 TRP 7 HH2 -0.09 0.04 -0.11 -0.04 7.19 6.98 2jxwA10 VAL 8 H 0.35 0.28 0.35 -0.55 8.24 8.67 2jxwA10 VAL 8 HA 0.29 0.18 0.98 -0.75 4.13 4.83 2jxwA10 VAL 8 HB 0.13 -0.06 0.06 -0.04 2.12 2.21 2jxwA10 VAL 8 HG13 0.05 0.03 -0.03 -0.04 0.97 0.99 2jxwA10 VAL 8 HG23 0.14 0.05 -0.19 -0.04 0.95 0.91 2jxwA10 GLU 9 H 0.28 0.16 0.16 -0.55 8.60 8.65 2jxwA10 GLU 9 HA 0.17 0.22 0.82 -0.75 4.29 4.75 2jxwA10 GLU 9 HB2 0.67 -0.02 0.04 -0.04 2.09 2.74 2jxwA10 GLU 9 HB3 0.15 -0.02 0.12 -0.04 1.99 2.20 2jxwA10 GLU 9 HG2 -0.09 -0.02 -0.19 -0.04 2.34 2.00 2jxwA10 GLU 9 HG3 -0.03 0.06 0.00 -0.04 2.34 2.34 2jxwA10 GLY 10 H -0.58 0.65 0.40 -0.55 8.43 8.35 2jxwA10 GLY 10 HA2 -0.22 0.12 0.92 -0.51 4.01 4.33 2jxwA10 GLY 10 HA3 -0.85 0.03 0.28 -0.51 4.01 2.96 2jxwA10 ILE 11 H 0.00 0.14 0.18 -0.55 8.25 8.02 2jxwA10 ILE 11 HA 0.00 0.21 0.89 -0.75 4.18 4.53 2jxwA10 ILE 11 HB 0.02 -0.02 0.05 -0.04 1.89 1.90 2jxwA10 ILE 11 HG12 -0.10 -0.04 -0.01 -0.04 1.49 1.30 2jxwA10 ILE 11 HG13 -0.06 0.02 -0.03 -0.04 1.21 1.10 2jxwA10 ILE 11 HG23 0.04 0.00 -0.06 -0.04 0.93 0.87 2jxwA10 ILE 11 HD13 -0.41 0.01 -0.18 -0.04 0.88 0.26 2jxwA10 THR 12 H 0.21 0.36 0.33 -0.55 8.28 8.62 2jxwA10 THR 12 HA 0.13 0.16 0.92 -0.75 4.39 4.84 2jxwA10 THR 12 HB 0.37 0.03 0.05 -0.04 4.32 4.73 2jxwA10 THR 12 HG23 0.07 -0.00 0.07 -0.04 1.22 1.31 2jxwA10 SER 13 H 0.11 0.13 0.15 -0.55 8.46 8.30 2jxwA10 SER 13 HA 0.04 0.05 0.35 -0.75 4.49 4.18 2jxwA10 SER 13 HB2 0.10 0.03 0.00 -0.04 3.95 4.04 2jxwA10 SER 13 HB3 0.05 0.02 0.11 -0.04 3.93 4.07 2jxwA10 GLU 14 H -0.01 0.13 0.12 -0.55 8.60 8.30 2jxwA10 GLU 14 HA -0.08 0.02 0.42 -0.75 4.29 3.89 2jxwA10 GLU 14 HB2 0.04 -0.05 -0.38 -0.04 2.09 1.65 2jxwA10 GLU 14 HB3 -0.65 0.06 0.21 -0.04 1.99 1.57 2jxwA10 GLU 14 HG2 -0.16 0.02 -0.05 -0.04 2.34 2.12 2jxwA10 GLU 14 HG3 -0.07 -0.02 0.07 -0.04 2.34 2.28 2jxwA10 GLY 15 H -0.30 0.49 -0.31 -0.55 8.43 7.77 2jxwA10 GLY 15 HA2 -0.03 0.01 0.24 -0.51 4.01 3.73 2jxwA10 GLY 15 HA3 -0.18 0.15 0.83 -0.51 4.01 4.30 2jxwA10 TYR 16 H 0.08 0.29 0.17 -0.55 8.29 8.28 2jxwA10 TYR 16 HA 0.16 0.19 0.98 -0.75 4.56 5.14 2jxwA10 TYR 16 HB2 0.27 -0.04 0.07 -0.04 3.06 3.31 2jxwA10 TYR 16 HB3 0.22 0.04 -0.00 -0.04 2.98 3.20 2jxwA10 TYR 16 HD2 0.02 0.05 -0.01 -0.04 7.15 7.18 2jxwA10 TYR 16 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.71 2jxwA10 HIS 17 H 0.37 0.18 0.17 -0.55 8.41 8.58 2jxwA10 HIS 17 HA 0.06 0.27 1.00 -0.75 4.63 5.22 2jxwA10 HIS 17 HB2 0.03 -0.02 0.20 -0.04 3.26 3.43 2jxwA10 HIS 17 HB3 -0.21 0.02 0.02 -0.04 3.20 2.99 2jxwA10 HIS 17 HD2 0.07 -0.12 -0.55 -0.04 6.97 6.33 2jxwA10 HIS 17 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.70 2jxwA10 TYR 18 H -0.00 0.58 0.36 -0.55 8.29 8.68 2jxwA10 TYR 18 HA -0.37 0.22 1.09 -0.75 4.56 4.75 2jxwA10 TYR 18 HB2 -1.12 0.11 0.15 -0.04 3.06 2.16 2jxwA10 TYR 18 HB3 -0.65 -0.06 -0.05 -0.04 2.98 2.18 2jxwA10 TYR 18 HD2 -0.16 0.07 -0.20 -0.04 7.15 6.82 2jxwA10 TYR 18 HE2 -0.05 0.06 -0.25 -0.04 6.85 6.57 2jxwA10 TYR 19 H -0.20 0.65 0.22 -0.55 8.29 8.41 2jxwA10 TYR 19 HA -0.12 0.51 1.14 -0.75 4.56 5.33 2jxwA10 TYR 19 HB2 -0.22 -0.06 -0.14 -0.04 3.06 2.60 2jxwA10 TYR 19 HB3 -0.00 -0.07 -0.02 -0.04 2.98 2.85 2jxwA10 TYR 19 HD2 -0.12 0.06 -0.45 -0.04 7.15 6.60 2jxwA10 TYR 19 HE2 0.17 -0.03 -0.09 -0.04 6.85 6.86 2jxwA10 TYR 20 H 0.36 0.30 0.37 -0.55 8.29 8.77 2jxwA10 TYR 20 HA 0.15 0.27 1.10 -0.75 4.56 5.33 2jxwA10 TYR 20 HB2 0.09 0.03 -0.10 -0.04 3.06 3.04 2jxwA10 TYR 20 HB3 0.04 -0.03 0.04 -0.04 2.98 3.00 2jxwA10 TYR 20 HD2 -0.01 -0.05 -0.30 -0.04 7.15 6.75 2jxwA10 TYR 20 HE2 -0.04 -0.01 -0.25 -0.04 6.85 6.51 2jxwA10 ASP 21 H -0.92 0.55 0.29 -0.55 8.40 7.77 2jxwA10 ASP 21 HA -0.76 0.40 1.15 -0.75 4.63 4.66 2jxwA10 ASP 21 HB2 -1.87 0.07 -0.01 -0.04 2.71 0.86 2jxwA10 ASP 21 HB3 -0.67 -0.10 0.22 -0.04 2.70 2.11 2jxwA10 LEU 22 H -0.28 0.40 0.23 -0.55 8.37 8.17 2jxwA10 LEU 22 HA 0.04 0.16 0.58 -0.75 4.35 4.37 2jxwA10 LEU 22 HB2 -0.01 0.06 0.01 -0.04 1.64 1.66 2jxwA10 LEU 22 HB3 0.09 0.02 0.03 -0.04 1.64 1.75 2jxwA10 LEU 22 HG -0.13 -0.11 0.15 -0.04 1.64 1.51 2jxwA10 LEU 22 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 2jxwA10 LEU 22 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 2jxwA10 ILE 23 H -0.29 0.03 0.01 -0.55 8.25 7.45 2jxwA10 ILE 23 HA -0.09 0.12 0.39 -0.75 4.18 3.84 2jxwA10 ILE 23 HB -0.24 -0.09 0.09 -0.04 1.89 1.61 2jxwA10 ILE 23 HG12 -0.10 0.09 0.02 -0.04 1.49 1.46 2jxwA10 ILE 23 HG13 -0.19 -0.10 0.12 -0.04 1.21 1.01 2jxwA10 ILE 23 HG23 -0.08 0.04 -0.06 -0.04 0.93 0.80 2jxwA10 ILE 23 HD13 -0.25 0.02 0.05 -0.04 0.88 0.66 2jxwA10 SER 24 H -0.27 -0.10 -0.22 -0.55 8.46 7.32 2jxwA10 SER 24 HA -0.09 0.24 0.78 -0.75 4.49 4.66 2jxwA10 SER 24 HB2 -0.17 -0.07 -0.04 -0.04 3.95 3.63 2jxwA10 SER 24 HB3 -0.08 0.05 -0.01 -0.04 3.93 3.85 2jxwA10 GLY 25 H -0.33 0.03 -0.06 -0.55 8.43 7.53 2jxwA10 GLY 25 HA2 -0.25 0.08 0.40 -0.51 4.01 3.73 2jxwA10 GLY 25 HA3 -0.06 0.14 0.67 -0.51 4.01 4.25 2jxwA10 ALA 26 H -0.52 0.13 0.25 -0.55 8.40 7.72 2jxwA10 ALA 26 HA -0.06 0.20 0.85 -0.75 4.34 4.58 2jxwA10 ALA 26 HB3 -0.05 0.03 -0.05 -0.04 1.41 1.30 2jxwA10 SER 27 H 0.02 0.16 0.18 -0.55 8.46 8.27 2jxwA10 SER 27 HA 0.09 0.16 0.90 -0.75 4.49 4.88 2jxwA10 SER 27 HB2 -0.17 0.05 -0.01 -0.04 3.95 3.78 2jxwA10 SER 27 HB3 0.06 0.01 0.07 -0.04 3.93 4.03 2jxwA10 GLN 28 H -0.03 0.88 0.48 -0.55 8.47 9.26 2jxwA10 GLN 28 HA -0.02 0.14 0.85 -0.75 4.36 4.58 2jxwA10 GLN 28 HB2 0.27 -0.01 -0.20 -0.04 2.15 2.17 2jxwA10 GLN 28 HB3 -0.03 0.00 -0.11 -0.04 2.02 1.84 2jxwA10 GLN 28 HG2 -0.01 -0.18 0.11 -0.04 2.40 2.28 2jxwA10 GLN 28 HG3 0.07 0.05 0.07 -0.04 2.39 2.54 2jxwA10 GLN 28 HE21 -0.71 0.07 -0.11 -0.04 6.97 6.17 2jxwA10 GLN 28 HE22 -1.30 -0.11 -0.07 -0.04 7.69 6.17 2jxwA10 TRP 29 H 0.16 0.04 0.18 -0.55 7.97 7.80 2jxwA10 TRP 29 HA 0.05 0.21 1.05 -0.75 4.62 5.18 2jxwA10 TRP 29 HB2 0.01 -0.06 0.12 -0.04 3.23 3.26 2jxwA10 TRP 29 HB3 0.02 0.05 0.04 -0.04 3.23 3.30 2jxwA10 TRP 29 HD1 0.02 -0.00 -0.08 -0.04 7.22 7.11 2jxwA10 TRP 29 HE1 0.00 0.01 -0.10 -0.04 10.20 10.07 2jxwA10 TRP 29 HE3 0.07 0.11 -0.11 -0.04 7.59 7.61 2jxwA10 TRP 29 HZ2 -0.06 -0.01 -0.06 -0.04 7.44 7.28 2jxwA10 TRP 29 HZ3 0.12 -0.02 -0.21 -0.04 7.13 6.97 2jxwA10 TRP 29 HH2 -0.08 -0.02 -0.06 -0.04 7.19 6.99 2jxwA10 GLU 30 H 0.20 -0.04 0.17 -0.55 8.60 8.39 2jxwA10 GLU 30 HA 0.13 0.08 0.57 -0.75 4.29 4.31 2jxwA10 GLU 30 HB2 0.04 -0.07 0.15 -0.04 2.09 2.16 2jxwA10 GLU 30 HB3 -0.00 0.14 -0.03 -0.04 1.99 2.06 2jxwA10 GLU 30 HG2 0.03 0.04 0.03 -0.04 2.34 2.39 2jxwA10 GLU 30 HG3 0.07 0.04 0.04 -0.04 2.34 2.44 2jxwA10 LYS 31 H 0.11 0.11 0.19 -0.55 8.42 8.27 2jxwA10 LYS 31 HA -0.50 0.04 0.34 -0.75 4.32 3.44 2jxwA10 LYS 31 HB2 0.21 0.01 0.12 -0.04 1.87 2.17 2jxwA10 LYS 31 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.83 2jxwA10 LYS 31 HG2 -0.29 0.08 -0.12 -0.04 1.46 1.09 2jxwA10 LYS 31 HG3 -0.48 -0.04 -0.01 -0.04 1.46 0.88 2jxwA10 LYS 31 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 2jxwA10 LYS 31 HD3 0.15 -0.02 -0.08 -0.04 1.68 1.68 2jxwA10 LYS 31 HE2 0.29 -0.02 -0.03 -0.04 2.99 3.20 2jxwA10 LYS 31 HE3 0.32 0.01 -0.00 -0.04 2.99 3.28 2jxwA10 PRO 32 HA -0.38 0.13 0.31 -0.51 4.44 3.99 2jxwA10 PRO 32 HB2 -0.42 -0.27 0.00 -0.04 2.28 1.55 2jxwA10 PRO 32 HB3 -0.48 0.04 0.09 -0.04 2.02 1.63 2jxwA10 PRO 32 HG2 -1.76 0.02 0.04 -0.04 2.03 0.29 2jxwA10 PRO 32 HG3 -2.21 0.09 0.03 -0.04 2.03 -0.10 2jxwA10 PRO 32 HD2 -1.15 0.08 0.11 -0.04 3.68 2.68 2jxwA10 PRO 32 HD3 -1.32 0.19 0.15 -0.04 3.65 2.62 2jxwA10 GLU 33 H -0.12 0.13 0.05 -0.55 8.60 8.11 2jxwA10 GLU 33 HA -0.05 0.24 0.65 -0.75 4.29 4.37 2jxwA10 GLU 33 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.12 2jxwA10 GLU 33 HB3 -0.02 0.05 0.20 -0.04 1.99 2.18 2jxwA10 GLU 33 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.32 2jxwA10 GLU 33 HG3 -0.06 -0.04 -0.07 -0.04 2.34 2.14 2jxwA10 GLY 34 H -0.07 0.17 -0.77 -0.55 8.43 7.22 2jxwA10 GLY 34 HA2 0.03 0.11 0.29 -0.51 4.01 3.92 2jxwA10 GLY 34 HA3 0.04 0.12 0.29 -0.51 4.01 3.94 2jxwA10 PHE 35 H -0.02 0.02 -0.13 -0.55 8.34 7.65 2jxwA10 PHE 35 HA -0.10 -0.04 0.35 -0.75 4.62 4.08 2jxwA10 PHE 35 HB2 -0.15 -0.03 -0.34 -0.04 3.15 2.59 2jxwA10 PHE 35 HB3 -0.05 0.11 0.33 -0.04 3.06 3.41 2jxwA10 PHE 35 HD2 -0.08 0.04 -0.12 -0.04 7.28 7.09 2jxwA10 PHE 35 HE2 0.05 0.12 -0.11 -0.04 7.38 7.40 2jxwA10 PHE 35 HZ 0.15 -0.07 -0.18 -0.04 7.32 7.18 2jxwA10 GLN 36 H 0.17 0.69 0.17 -0.55 8.47 8.95 2jxwA10 GLN 36 HA 0.16 0.15 0.95 -0.75 4.36 4.86 2jxwA10 GLN 36 HB2 -0.01 0.03 0.14 -0.04 2.15 2.26 2jxwA10 GLN 36 HB3 0.02 -0.04 0.00 -0.04 2.02 1.97 2jxwA10 GLN 36 HG2 0.17 0.17 -0.00 -0.04 2.40 2.69 2jxwA10 GLN 36 HG3 -0.09 -0.02 -0.06 -0.04 2.39 2.19 2jxwA10 GLN 36 HE21 0.06 -0.02 0.05 -0.04 6.97 7.02 2jxwA10 GLN 36 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2jxwA10 GLY 37 H 0.08 0.14 -0.04 -0.55 8.43 8.06 2jxwA10 GLY 37 HA2 0.03 0.09 0.39 -0.51 4.01 4.01 2jxwA10 GLY 37 HA3 0.05 0.08 0.32 -0.51 4.01 3.95 2jxwA10 ASP 38 H 0.03 0.16 0.07 -0.55 8.40 8.11 2jxwA10 ASP 38 HA 0.03 0.18 0.81 -0.75 4.63 4.90 2jxwA10 ASP 38 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 2jxwA10 ASP 38 HB3 0.02 0.05 -0.05 -0.04 2.70 2.68 2jxwA10 LEU 39 H 0.03 0.24 0.09 -0.55 8.37 8.18 2jxwA10 LEU 39 HA 0.02 0.10 0.50 -0.75 4.35 4.21 2jxwA10 LEU 39 HB2 0.03 0.03 0.20 -0.04 1.64 1.86 2jxwA10 LEU 39 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 2jxwA10 LEU 39 HG 0.03 0.04 -0.02 -0.04 1.64 1.64 2jxwA10 LEU 39 HD13 0.02 0.02 -0.01 -0.04 0.93 0.93 2jxwA10 LEU 39 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 2jxwA10 LYS 40 H 0.01 0.41 0.17 -0.55 8.42 8.46 2jxwA10 LYS 40 HA 0.02 0.16 0.71 -0.75 4.32 4.46 2jxwA10 LYS 40 HB2 -0.01 0.08 0.09 -0.04 1.87 1.99 2jxwA10 LYS 40 HB3 -0.02 -0.02 0.18 -0.04 1.79 1.89 2jxwA10 LYS 40 HG2 -0.01 -0.01 -0.27 -0.04 1.46 1.12 2jxwA10 LYS 40 HG3 -0.04 0.02 -0.07 -0.04 1.46 1.33 2jxwA10 LYS 40 HD2 -0.12 -0.01 -0.08 -0.04 1.69 1.44 2jxwA10 LYS 40 HD3 -0.09 -0.06 -0.08 -0.04 1.68 1.41 2jxwA10 LYS 40 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2jxwA10 LYS 40 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2jxwA10 LYS 41 H 0.02 0.16 -0.62 -0.55 8.42 7.43 2jxwA10 LYS 41 HA 0.01 0.23 0.77 -0.75 4.32 4.58 2jxwA10 LYS 41 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2jxwA10 LYS 41 HB3 0.01 0.02 -0.10 -0.04 1.79 1.67 2jxwA10 LYS 41 HG2 0.01 -0.07 -0.13 -0.04 1.46 1.24 2jxwA10 LYS 41 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 2jxwA10 LYS 41 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2jxwA10 LYS 41 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2jxwA10 LYS 41 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2jxwA10 LYS 41 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2jxwA10 THR 42 H 0.04 0.12 -0.17 -0.55 8.28 7.71 2jxwA10 THR 42 HA 0.02 0.17 0.62 -0.75 4.39 4.44 2jxwA10 THR 42 HB 0.05 -0.02 0.07 -0.04 4.32 4.38 2jxwA10 THR 42 HG23 0.02 0.01 -0.03 -0.04 1.22 1.17 2jxwA10 ALA 43 H 0.05 0.11 -0.07 -0.55 8.40 7.94 2jxwA10 ALA 43 HA 0.02 0.15 0.63 -0.75 4.34 4.39 2jxwA10 ALA 43 HB3 0.04 0.01 -0.08 -0.04 1.41 1.33 2jxwA10 VAL 44 H 0.02 0.20 -0.01 -0.55 8.24 7.90 2jxwA10 VAL 44 HA 0.02 0.16 0.64 -0.75 4.13 4.19 2jxwA10 VAL 44 HB 0.01 0.00 0.20 -0.04 2.12 2.29 2jxwA10 VAL 44 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2jxwA10 VAL 44 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 2jxwA10 LYS 45 H 0.04 0.55 -0.18 -0.55 8.42 8.28 2jxwA10 LYS 45 HA 0.02 0.10 0.46 -0.75 4.32 4.15 2jxwA10 LYS 45 HB2 0.02 -0.04 -0.49 -0.04 1.87 1.32 2jxwA10 LYS 45 HB3 0.03 -0.02 -0.23 -0.04 1.79 1.54 2jxwA10 LYS 45 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 2jxwA10 LYS 45 HG3 0.02 0.07 0.18 -0.04 1.46 1.68 2jxwA10 LYS 45 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 2jxwA10 LYS 45 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2jxwA10 LYS 45 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2jxwA10 LYS 45 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 2jxwA10 THR 46 H 0.04 0.19 0.08 -0.55 8.28 8.04 2jxwA10 THR 46 HA 0.13 0.14 0.74 -0.75 4.39 4.65 2jxwA10 THR 46 HB 0.05 0.02 0.27 -0.04 4.32 4.62 2jxwA10 THR 46 HG23 0.04 0.02 0.07 -0.04 1.22 1.31 2jxwA10 VAL 47 H 0.27 0.35 0.11 -0.55 8.24 8.43 2jxwA10 VAL 47 HA 0.02 0.21 0.69 -0.75 4.13 4.30 2jxwA10 VAL 47 HB 0.00 0.03 -0.04 -0.04 2.12 2.07 2jxwA10 VAL 47 HG13 -0.14 -0.01 0.01 -0.04 0.97 0.79 2jxwA10 VAL 47 HG23 -0.12 -0.04 0.12 -0.04 0.95 0.87 2jxwA10 TRP 48 H 0.33 0.11 -0.42 -0.55 7.97 7.44 2jxwA10 TRP 48 HA 0.01 0.35 1.13 -0.75 4.62 5.36 2jxwA10 TRP 48 HB2 -0.07 -0.01 0.03 -0.04 3.23 3.14 2jxwA10 TRP 48 HB3 0.03 0.03 -0.03 -0.04 3.23 3.23 2jxwA10 TRP 48 HD1 -0.05 -0.18 -0.02 -0.04 7.22 6.93 2jxwA10 TRP 48 HE1 -0.05 0.01 -0.02 -0.04 10.20 10.10 2jxwA10 TRP 48 HE3 0.03 -0.01 -0.51 -0.04 7.59 7.06 2jxwA10 TRP 48 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.32 2jxwA10 TRP 48 HZ3 -0.03 0.13 -0.10 -0.04 7.13 7.08 2jxwA10 TRP 48 HH2 -0.05 0.02 -0.04 -0.04 7.19 7.08 2jxwA10 VAL 49 H 0.22 0.43 0.32 -0.55 8.24 8.66 2jxwA10 VAL 49 HA 0.12 0.16 0.80 -0.75 4.13 4.45 2jxwA10 VAL 49 HB 0.07 0.01 0.02 -0.04 2.12 2.19 2jxwA10 VAL 49 HG13 0.10 0.01 -0.00 -0.04 0.97 1.04 2jxwA10 VAL 49 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 2jxwA10 GLU 50 H 0.06 0.15 0.17 -0.55 8.60 8.44 2jxwA10 GLU 50 HA -0.23 0.18 0.80 -0.75 4.29 4.28 2jxwA10 GLU 50 HB2 0.24 0.01 0.04 -0.04 2.09 2.34 2jxwA10 GLU 50 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 2jxwA10 GLU 50 HG2 -0.17 0.01 -0.25 -0.04 2.34 1.89 2jxwA10 GLU 50 HG3 -0.33 0.03 -0.06 -0.04 2.34 1.94 2jxwA10 GLY 51 H -0.79 0.78 0.40 -0.55 8.43 8.27 2jxwA10 GLY 51 HA2 -0.37 0.14 0.96 -0.51 4.01 4.23 2jxwA10 GLY 51 HA3 -1.45 0.02 0.31 -0.51 4.01 2.38 2jxwA10 LEU 52 H -0.07 0.16 0.19 -0.55 8.37 8.10 2jxwA10 LEU 52 HA 0.01 0.24 1.03 -0.75 4.35 4.87 2jxwA10 LEU 52 HB2 -0.03 -0.01 -0.02 -0.04 1.64 1.53 2jxwA10 LEU 52 HB3 0.02 -0.03 0.03 -0.04 1.64 1.63 2jxwA10 LEU 52 HG 0.02 0.07 -0.03 -0.04 1.64 1.67 2jxwA10 LEU 52 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.77 2jxwA10 LEU 52 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 2jxwA10 SER 53 H 0.17 0.57 0.36 -0.55 8.46 9.01 2jxwA10 SER 53 HA 0.18 0.14 0.96 -0.75 4.49 5.02 2jxwA10 SER 53 HB2 0.52 0.19 0.12 -0.04 3.95 4.74 2jxwA10 SER 53 HB3 0.48 0.04 0.05 -0.04 3.93 4.46 2jxwA10 GLU 54 H 0.12 0.13 0.16 -0.55 8.60 8.47 2jxwA10 GLU 54 HA -0.00 0.05 0.35 -0.75 4.29 3.93 2jxwA10 GLU 54 HB2 0.07 0.02 0.17 -0.04 2.09 2.30 2jxwA10 GLU 54 HB3 0.06 0.04 -0.02 -0.04 1.99 2.03 2jxwA10 GLU 54 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 2jxwA10 GLU 54 HG3 0.00 -0.06 0.12 -0.04 2.34 2.36 2jxwA10 ASP 55 H -0.08 0.13 0.12 -0.55 8.40 8.02 2jxwA10 ASP 55 HA -0.15 0.01 0.41 -0.75 4.63 4.14 2jxwA10 ASP 55 HB2 -1.00 0.22 0.33 -0.04 2.71 2.22 2jxwA10 ASP 55 HB3 -0.33 -0.00 0.05 -0.04 2.70 2.37 2jxwA10 GLY 56 H -0.47 0.47 -0.61 -0.55 8.43 7.28 2jxwA10 GLY 56 HA2 -0.14 -0.01 0.23 -0.51 4.01 3.58 2jxwA10 GLY 56 HA3 -0.22 0.17 0.90 -0.51 4.01 4.34 2jxwA10 PHE 57 H -0.09 0.40 0.18 -0.55 8.34 8.28 2jxwA10 PHE 57 HA 0.13 0.19 0.97 -0.75 4.62 5.16 2jxwA10 PHE 57 HB2 0.36 -0.07 0.07 -0.04 3.15 3.47 2jxwA10 PHE 57 HB3 0.34 0.05 -0.00 -0.04 3.06 3.41 2jxwA10 PHE 57 HD2 0.10 0.02 -0.06 -0.04 7.28 7.30 2jxwA10 PHE 57 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2jxwA10 PHE 57 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 2jxwA10 THR 58 H 0.23 0.19 0.14 -0.55 8.28 8.29 2jxwA10 THR 58 HA -0.05 0.31 1.04 -0.75 4.39 4.93 2jxwA10 THR 58 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 2jxwA10 THR 58 HG23 -0.42 0.05 -0.07 -0.04 1.22 0.74 2jxwA10 TYR 59 H -0.32 0.55 0.26 -0.55 8.29 8.23 2jxwA10 TYR 59 HA -0.37 0.15 0.99 -0.75 4.56 4.57 2jxwA10 TYR 59 HB2 -1.14 0.21 0.14 -0.04 3.06 2.23 2jxwA10 TYR 59 HB3 -1.22 -0.05 -0.08 -0.04 2.98 1.59 2jxwA10 TYR 59 HD2 -0.26 0.04 -0.29 -0.04 7.15 6.61 2jxwA10 TYR 59 HE2 -0.11 0.09 -0.19 -0.04 6.85 6.60 2jxwA10 TYR 60 H 0.01 0.36 0.19 -0.55 8.29 8.31 2jxwA10 TYR 60 HA -0.03 0.45 1.16 -0.75 4.56 5.39 2jxwA10 TYR 60 HB2 0.04 -0.00 0.09 -0.04 3.06 3.15 2jxwA10 TYR 60 HB3 0.24 -0.03 -0.00 -0.04 2.98 3.15 2jxwA10 TYR 60 HD2 -0.01 0.11 -0.35 -0.04 7.15 6.86 2jxwA10 TYR 60 HE2 -0.02 -0.03 -0.22 -0.04 6.85 6.54 2jxwA10 TYR 61 H 0.34 0.40 0.33 -0.55 8.29 8.80 2jxwA10 TYR 61 HA 0.17 0.24 1.03 -0.75 4.56 5.24 2jxwA10 TYR 61 HB2 0.10 0.01 -0.09 -0.04 3.06 3.05 2jxwA10 TYR 61 HB3 0.03 -0.02 0.03 -0.04 2.98 2.98 2jxwA10 TYR 61 HD2 -0.03 -0.06 -0.30 -0.04 7.15 6.73 2jxwA10 TYR 61 HE2 -0.05 0.02 -0.28 -0.04 6.85 6.50 2jxwA10 ASN 62 H -1.18 0.32 0.20 -0.55 8.53 7.33 2jxwA10 ASN 62 HA -1.08 0.31 1.09 -0.75 4.76 4.32 2jxwA10 ASN 62 HB2 -3.45 0.11 0.02 -0.04 2.88 -0.48 2jxwA10 ASN 62 HB3 -1.07 -0.16 0.21 -0.04 2.79 1.73 2jxwA10 ASN 62 HD21 -0.53 0.07 0.02 -0.04 7.03 6.56 2jxwA10 ASN 62 HD22 -0.33 0.05 0.02 -0.04 7.74 7.45 2jxwA10 THR 63 H -0.43 0.39 0.25 -0.55 8.28 7.94 2jxwA10 THR 63 HA -0.08 0.15 0.53 -0.75 4.39 4.23 2jxwA10 THR 63 HB -0.05 0.05 0.03 -0.04 4.32 4.31 2jxwA10 THR 63 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 2jxwA10 GLU 64 H -0.35 0.01 -0.03 -0.55 8.60 7.68 2jxwA10 GLU 64 HA -0.12 0.11 0.37 -0.75 4.29 3.90 2jxwA10 GLU 64 HB2 -0.17 0.00 0.11 -0.04 2.09 1.99 2jxwA10 GLU 64 HB3 -0.23 -0.13 0.11 -0.04 1.99 1.70 2jxwA10 GLU 64 HG2 -0.08 0.02 -0.15 -0.04 2.34 2.09 2jxwA10 GLU 64 HG3 -0.07 0.05 -0.00 -0.04 2.34 2.27 2jxwA10 THR 65 H -0.28 -0.08 -0.12 -0.55 8.28 7.25 2jxwA10 THR 65 HA -0.09 0.22 0.72 -0.75 4.39 4.49 2jxwA10 THR 65 HB -0.07 0.07 -0.05 -0.04 4.32 4.23 2jxwA10 THR 65 HG23 -0.06 0.00 -0.04 -0.04 1.22 1.08 2jxwA10 GLY 66 H -0.38 -0.11 -0.03 -0.55 8.43 7.36 2jxwA10 GLY 66 HA2 -0.36 0.19 0.36 -0.51 4.01 3.70 2jxwA10 GLY 66 HA3 -0.03 0.20 0.82 -0.51 4.01 4.50 2jxwA10 GLU 67 H -0.54 0.06 0.22 -0.55 8.60 7.80 2jxwA10 GLU 67 HA 0.06 0.18 0.91 -0.75 4.29 4.69 2jxwA10 GLU 67 HB2 -0.03 0.01 -0.18 -0.04 2.09 1.84 2jxwA10 GLU 67 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 2jxwA10 GLU 67 HG2 0.09 0.15 0.01 -0.04 2.34 2.55 2jxwA10 GLU 67 HG3 0.05 0.04 0.07 -0.04 2.34 2.46 2jxwA10 SER 68 H 0.17 0.15 0.15 -0.55 8.46 8.38 2jxwA10 SER 68 HA 0.31 0.05 0.60 -0.75 4.49 4.70 2jxwA10 SER 68 HB2 -0.02 0.05 0.05 -0.04 3.95 3.98 2jxwA10 SER 68 HB3 0.16 -0.01 0.09 -0.04 3.93 4.13 2jxwA10 ARG 69 H 0.12 0.46 0.40 -0.55 8.46 8.89 2jxwA10 ARG 69 HA 0.18 0.14 0.89 -0.75 4.34 4.79 2jxwA10 ARG 69 HB2 0.46 0.04 -0.06 -0.04 1.90 2.30 2jxwA10 ARG 69 HB3 0.21 0.02 0.15 -0.04 1.80 2.14 2jxwA10 ARG 69 HG2 -0.13 0.06 0.02 -0.04 1.67 1.59 2jxwA10 ARG 69 HG3 0.11 -0.26 0.17 -0.04 1.67 1.64 2jxwA10 ARG 69 HD2 0.10 -0.04 0.03 -0.04 3.22 3.28 2jxwA10 ARG 69 HD3 0.21 0.16 0.00 -0.04 3.22 3.55 2jxwA10 TRP 70 H 0.28 0.16 0.14 -0.55 7.97 8.01 2jxwA10 TRP 70 HA 0.14 0.21 0.96 -0.75 4.62 5.17 2jxwA10 TRP 70 HB2 0.03 -0.01 0.08 -0.04 3.23 3.28 2jxwA10 TRP 70 HB3 0.02 0.03 0.19 -0.04 3.23 3.43 2jxwA10 TRP 70 HD1 0.04 0.00 -0.18 -0.04 7.22 7.05 2jxwA10 TRP 70 HE1 -0.00 0.01 -0.13 -0.04 10.20 10.04 2jxwA10 TRP 70 HE3 0.05 0.03 -0.09 -0.04 7.59 7.54 2jxwA10 TRP 70 HZ2 -0.10 -0.00 -0.06 -0.04 7.44 7.23 2jxwA10 TRP 70 HZ3 0.14 -0.02 -0.14 -0.04 7.13 7.07 2jxwA10 TRP 70 HH2 -0.05 -0.03 -0.05 -0.04 7.19 7.01 2jxwA10 GLU 71 H 0.18 0.15 0.03 -0.55 8.60 8.42 2jxwA10 GLU 71 HA 0.16 0.20 0.71 -0.75 4.29 4.60 2jxwA10 GLU 71 HB2 0.05 -0.09 -0.07 -0.04 2.09 1.94 2jxwA10 GLU 71 HB3 -0.01 0.03 -0.08 -0.04 1.99 1.90 2jxwA10 GLU 71 HG2 0.09 0.13 0.13 -0.04 2.34 2.66 2jxwA10 GLU 71 HG3 0.10 -0.04 -0.19 -0.04 2.34 2.17 2jxwA10 LYS 72 H 0.01 0.16 0.07 -0.55 8.42 8.11 2jxwA10 LYS 72 HA -0.54 0.21 0.77 -0.75 4.32 4.01 2jxwA10 LYS 72 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 2jxwA10 LYS 72 HB3 -0.10 -0.01 0.15 -0.04 1.79 1.79 2jxwA10 LYS 72 HG2 -0.41 0.09 -0.16 -0.04 1.46 0.95 2jxwA10 LYS 72 HG3 -0.47 -0.00 -0.06 -0.04 1.46 0.89 2jxwA10 LYS 72 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2jxwA10 LYS 72 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.51 2jxwA10 LYS 72 HE2 -0.16 0.04 -0.15 -0.04 2.99 2.67 2jxwA10 LYS 72 HE3 -0.12 -0.00 -0.06 -0.04 2.99 2.76 2jxwA10 PRO 73 HA -0.26 0.02 0.44 -0.51 4.44 4.12 2jxwA10 PRO 73 HB2 -0.53 0.02 -0.03 -0.04 2.28 1.69 2jxwA10 PRO 73 HB3 -0.54 0.00 0.01 -0.04 2.02 1.45 2jxwA10 PRO 73 HG2 -1.15 0.00 0.11 -0.04 2.03 0.96 2jxwA10 PRO 73 HG3 -1.87 0.02 0.03 -0.04 2.03 0.16 2jxwA10 PRO 73 HD2 -0.80 0.07 0.22 -0.04 3.68 3.14 2jxwA10 PRO 73 HD3 -0.56 0.35 0.08 -0.04 3.65 3.47 2jxwA10 ASP 74 H -0.16 0.18 0.09 -0.55 8.40 7.96 2jxwA10 ASP 74 HA -0.12 0.03 0.46 -0.75 4.63 4.24 2jxwA10 ASP 74 HB2 -0.16 0.08 -0.51 -0.04 2.71 2.07 2jxwA10 ASP 74 HB3 -0.09 -0.02 -0.01 -0.04 2.70 2.53 2jxwA10 ASP 75 H -0.06 0.19 0.04 -0.55 8.40 8.03 2jxwA10 ASP 75 HA -0.04 0.21 0.62 -0.75 4.63 4.66 2jxwA10 ASP 75 HB2 -0.03 -0.00 0.06 -0.04 2.71 2.69 2jxwA10 ASP 75 HB3 -0.02 0.04 0.10 -0.04 2.70 2.78