============================================================================= 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 1.040 102.260 -2.572 0.057 -99.200 -91.000 TRP6 7 1.020 100.836 -0.691 0.064 -99.200 -91.000 TYR 16 0.840 110.813 13.993 0.575 -99.200 -91.000 HIS 17 0.900 114.023 5.661 -0.804 -99.200 -91.000 TYR 18 0.840 106.769 6.552 -6.056 -99.200 -91.000 TYR 19 0.840 107.831 2.445 0.397 -99.200 -91.000 TYR 20 0.840 100.274 1.730 -7.647 -99.200 -91.000 TRP 29 1.040 103.325 10.187 -0.398 -99.200 -91.000 TRP6 29 1.020 105.289 10.718 -1.594 -99.200 -91.000 PHE 35 1.000 108.507 -1.890 0.637 -99.200 -91.000 TRP 48 1.040 127.334 -2.889 3.147 -99.200 -91.000 TRP6 48 1.020 126.818 -3.405 0.903 -99.200 -91.000 PHE 57 1.000 131.179 10.368 -10.530 -99.200 -91.000 TYR 59 0.840 134.410 1.681 -5.478 -99.200 -91.000 TYR 60 0.840 129.307 3.774 0.055 -99.200 -91.000 TYR 61 0.840 132.890 -6.200 -3.317 -99.200 -91.000 TRP 70 1.040 128.340 2.283 -8.706 -99.200 -91.000 TRP6 70 1.020 130.292 3.605 -8.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA18 ASP 1 HA 0.00 -0.07 0.22 -0.75 4.63 4.02 2jxwA18 ASP 1 HB2 0.00 -0.03 0.09 -0.04 2.71 2.73 2jxwA18 ASP 1 HB3 0.00 -0.04 -0.05 -0.04 2.70 2.58 2jxwA18 PRO 2 HA 0.01 0.07 0.45 -0.51 4.44 4.45 2jxwA18 PRO 2 HB2 0.01 -0.04 0.03 -0.04 2.28 2.24 2jxwA18 PRO 2 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 2jxwA18 PRO 2 HG2 0.02 0.01 -0.06 -0.04 2.03 1.95 2jxwA18 PRO 2 HG3 0.01 -0.00 0.03 -0.04 2.03 2.02 2jxwA18 PRO 2 HD2 0.01 0.22 0.14 -0.04 3.68 4.01 2jxwA18 PRO 2 HD3 0.01 0.03 0.13 -0.04 3.65 3.78 2jxwA18 SER 3 H 0.01 0.15 0.10 -0.55 8.46 8.17 2jxwA18 SER 3 HA 0.03 0.14 0.80 -0.75 4.49 4.71 2jxwA18 SER 3 HB2 0.01 0.12 -0.10 -0.04 3.95 3.94 2jxwA18 SER 3 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 2jxwA18 LYS 4 H 0.06 0.22 -0.04 -0.55 8.42 8.11 2jxwA18 LYS 4 HA 0.04 0.14 0.78 -0.75 4.32 4.52 2jxwA18 LYS 4 HB2 0.03 0.02 -0.20 -0.04 1.87 1.68 2jxwA18 LYS 4 HB3 0.04 -0.01 0.13 -0.04 1.79 1.91 2jxwA18 LYS 4 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.33 2jxwA18 LYS 4 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2jxwA18 LYS 4 HD2 0.02 0.00 -0.01 -0.04 1.69 1.65 2jxwA18 LYS 4 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2jxwA18 LYS 4 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2jxwA18 LYS 4 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2jxwA18 GLY 5 H 0.07 0.33 0.13 -0.55 8.43 8.41 2jxwA18 GLY 5 HA2 0.03 0.05 0.42 -0.51 4.01 4.00 2jxwA18 GLY 5 HA3 0.27 0.06 0.31 -0.51 4.01 4.14 2jxwA18 ARG 6 H -0.35 0.14 0.09 -0.55 8.46 7.79 2jxwA18 ARG 6 HA 0.02 0.24 0.92 -0.75 4.34 4.77 2jxwA18 ARG 6 HB2 -0.21 -0.20 0.23 -0.04 1.90 1.68 2jxwA18 ARG 6 HB3 -0.07 0.07 0.08 -0.04 1.80 1.83 2jxwA18 ARG 6 HG2 -0.03 0.23 -0.37 -0.04 1.67 1.46 2jxwA18 ARG 6 HG3 -0.09 -0.05 -0.15 -0.04 1.67 1.35 2jxwA18 ARG 6 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.07 2jxwA18 ARG 6 HD3 -0.02 0.06 -0.01 -0.04 3.22 3.21 2jxwA18 TRP 7 H 0.32 0.29 0.11 -0.55 7.97 8.14 2jxwA18 TRP 7 HA 0.07 0.43 1.11 -0.75 4.62 5.48 2jxwA18 TRP 7 HB2 0.36 0.02 -0.01 -0.04 3.23 3.56 2jxwA18 TRP 7 HB3 -0.02 0.00 -0.04 -0.04 3.23 3.13 2jxwA18 TRP 7 HD1 0.09 0.05 -0.26 -0.04 7.22 7.06 2jxwA18 TRP 7 HE1 -0.00 0.04 -0.09 -0.04 10.20 10.10 2jxwA18 TRP 7 HE3 -0.04 -0.03 -0.38 -0.04 7.59 7.10 2jxwA18 TRP 7 HZ2 -0.03 0.02 -0.04 -0.04 7.44 7.35 2jxwA18 TRP 7 HZ3 -0.07 0.08 -0.17 -0.04 7.13 6.93 2jxwA18 TRP 7 HH2 -0.05 0.03 -0.06 -0.04 7.19 7.07 2jxwA18 VAL 8 H 0.32 0.37 0.33 -0.55 8.24 8.71 2jxwA18 VAL 8 HA 0.28 0.19 0.99 -0.75 4.13 4.84 2jxwA18 VAL 8 HB 0.13 -0.01 -0.04 -0.04 2.12 2.17 2jxwA18 VAL 8 HG13 0.11 0.00 0.01 -0.04 0.97 1.05 2jxwA18 VAL 8 HG23 0.06 0.04 -0.04 -0.04 0.95 0.96 2jxwA18 GLU 9 H 0.29 0.15 0.16 -0.55 8.60 8.66 2jxwA18 GLU 9 HA 0.02 0.25 0.79 -0.75 4.29 4.59 2jxwA18 GLU 9 HB2 0.74 -0.01 0.00 -0.04 2.09 2.78 2jxwA18 GLU 9 HB3 0.27 -0.02 0.11 -0.04 1.99 2.30 2jxwA18 GLU 9 HG2 -0.01 0.02 -0.29 -0.04 2.34 2.02 2jxwA18 GLU 9 HG3 0.11 0.02 -0.08 -0.04 2.34 2.35 2jxwA18 GLY 10 H -0.60 0.71 0.39 -0.55 8.43 8.37 2jxwA18 GLY 10 HA2 -0.17 0.14 0.88 -0.51 4.01 4.35 2jxwA18 GLY 10 HA3 -0.61 0.02 0.25 -0.51 4.01 3.17 2jxwA18 ILE 11 H -0.01 0.16 0.13 -0.55 8.25 7.98 2jxwA18 ILE 11 HA -0.09 0.15 0.70 -0.75 4.18 4.18 2jxwA18 ILE 11 HB -0.02 -0.01 0.07 -0.04 1.89 1.90 2jxwA18 ILE 11 HG12 -0.13 -0.06 -0.05 -0.04 1.49 1.21 2jxwA18 ILE 11 HG13 -0.10 0.04 -0.05 -0.04 1.21 1.05 2jxwA18 ILE 11 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.70 2jxwA18 ILE 11 HD13 -0.65 0.03 -0.22 -0.04 0.88 -0.00 2jxwA18 THR 12 H 0.19 0.46 0.19 -0.55 8.28 8.56 2jxwA18 THR 12 HA 0.08 0.18 0.88 -0.75 4.39 4.77 2jxwA18 THR 12 HB 0.09 -0.07 0.04 -0.04 4.32 4.34 2jxwA18 THR 12 HG23 -0.30 -0.00 -0.19 -0.04 1.22 0.70 2jxwA18 SER 13 H 0.07 0.14 0.14 -0.55 8.46 8.27 2jxwA18 SER 13 HA 0.07 0.08 0.34 -0.75 4.49 4.23 2jxwA18 SER 13 HB2 0.07 0.05 -0.04 -0.04 3.95 3.99 2jxwA18 SER 13 HB3 0.33 0.06 0.15 -0.04 3.93 4.43 2jxwA18 GLU 14 H 0.19 0.12 0.19 -0.55 8.60 8.54 2jxwA18 GLU 14 HA 0.07 0.09 0.40 -0.75 4.29 4.10 2jxwA18 GLU 14 HB2 0.14 -0.06 0.16 -0.04 2.09 2.29 2jxwA18 GLU 14 HB3 0.06 0.06 -0.05 -0.04 1.99 2.02 2jxwA18 GLU 14 HG2 0.05 0.05 0.10 -0.04 2.34 2.49 2jxwA18 GLU 14 HG3 0.06 -0.03 0.06 -0.04 2.34 2.39 2jxwA18 GLY 15 H 0.21 -0.02 -0.24 -0.55 8.43 7.84 2jxwA18 GLY 15 HA2 0.08 0.04 0.13 -0.51 4.01 3.76 2jxwA18 GLY 15 HA3 0.05 0.12 0.59 -0.51 4.01 4.26 2jxwA18 TYR 16 H 0.33 0.75 0.27 -0.55 8.29 9.08 2jxwA18 TYR 16 HA 0.21 0.13 0.82 -0.75 4.56 4.96 2jxwA18 TYR 16 HB2 0.23 0.01 0.14 -0.04 3.06 3.40 2jxwA18 TYR 16 HB3 0.42 0.06 -0.03 -0.04 2.98 3.39 2jxwA18 TYR 16 HD2 0.05 -0.05 0.03 -0.04 7.15 7.13 2jxwA18 TYR 16 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 2jxwA18 HIS 17 H 0.37 0.17 0.19 -0.55 8.41 8.59 2jxwA18 HIS 17 HA -0.00 0.25 0.68 -0.75 4.63 4.81 2jxwA18 HIS 17 HB2 -0.05 -0.04 0.18 -0.04 3.26 3.32 2jxwA18 HIS 17 HB3 -0.26 -0.00 -0.02 -0.04 3.20 2.88 2jxwA18 HIS 17 HD2 0.01 0.15 -0.08 -0.04 6.97 7.00 2jxwA18 HIS 17 HE1 0.04 0.00 -0.08 -0.04 7.75 7.67 2jxwA18 TYR 18 H -0.09 0.73 0.48 -0.55 8.29 8.85 2jxwA18 TYR 18 HA -0.51 0.20 1.02 -0.75 4.56 4.52 2jxwA18 TYR 18 HB2 -1.25 0.10 0.16 -0.04 3.06 2.02 2jxwA18 TYR 18 HB3 -0.77 -0.02 -0.00 -0.04 2.98 2.15 2jxwA18 TYR 18 HD2 -0.25 0.13 -0.17 -0.04 7.15 6.82 2jxwA18 TYR 18 HE2 -0.10 -0.02 -0.24 -0.04 6.85 6.45 2jxwA18 TYR 19 H -0.26 0.50 0.20 -0.55 8.29 8.18 2jxwA18 TYR 19 HA -0.21 0.50 1.09 -0.75 4.56 5.19 2jxwA18 TYR 19 HB2 -0.17 -0.05 -0.14 -0.04 3.06 2.65 2jxwA18 TYR 19 HB3 -0.05 -0.06 -0.07 -0.04 2.98 2.76 2jxwA18 TYR 19 HD2 -0.30 0.03 -0.43 -0.04 7.15 6.41 2jxwA18 TYR 19 HE2 -0.15 -0.02 -0.13 -0.04 6.85 6.51 2jxwA18 TYR 20 H 0.30 0.31 0.33 -0.55 8.29 8.68 2jxwA18 TYR 20 HA 0.16 0.17 0.98 -0.75 4.56 5.12 2jxwA18 TYR 20 HB2 0.09 0.04 -0.12 -0.04 3.06 3.04 2jxwA18 TYR 20 HB3 0.02 0.01 0.01 -0.04 2.98 2.99 2jxwA18 TYR 20 HD2 -0.00 -0.05 -0.29 -0.04 7.15 6.76 2jxwA18 TYR 20 HE2 -0.03 0.01 -0.27 -0.04 6.85 6.52 2jxwA18 ASP 21 H -0.91 0.42 0.17 -0.55 8.40 7.54 2jxwA18 ASP 21 HA -0.85 0.43 1.16 -0.75 4.63 4.62 2jxwA18 ASP 21 HB2 -1.92 0.11 0.08 -0.04 2.71 0.93 2jxwA18 ASP 21 HB3 -0.76 -0.19 0.27 -0.04 2.70 1.99 2jxwA18 LEU 22 H -0.33 0.40 0.24 -0.55 8.37 8.13 2jxwA18 LEU 22 HA 0.02 0.16 0.56 -0.75 4.35 4.34 2jxwA18 LEU 22 HB2 0.01 0.06 0.00 -0.04 1.64 1.67 2jxwA18 LEU 22 HB3 0.13 0.02 0.01 -0.04 1.64 1.75 2jxwA18 LEU 22 HG -0.14 -0.09 0.11 -0.04 1.64 1.48 2jxwA18 LEU 22 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 2jxwA18 LEU 22 HD23 -0.00 0.06 -0.07 -0.04 0.89 0.83 2jxwA18 ILE 23 H -0.31 0.04 0.01 -0.55 8.25 7.44 2jxwA18 ILE 23 HA -0.11 0.12 0.38 -0.75 4.18 3.82 2jxwA18 ILE 23 HB -0.23 -0.09 0.10 -0.04 1.89 1.62 2jxwA18 ILE 23 HG12 -0.12 0.08 0.02 -0.04 1.49 1.43 2jxwA18 ILE 23 HG13 -0.20 -0.07 0.12 -0.04 1.21 1.03 2jxwA18 ILE 23 HG23 -0.09 0.03 -0.05 -0.04 0.93 0.78 2jxwA18 ILE 23 HD13 -0.27 0.02 0.09 -0.04 0.88 0.68 2jxwA18 SER 24 H -0.27 -0.10 -0.17 -0.55 8.46 7.37 2jxwA18 SER 24 HA -0.08 0.24 0.81 -0.75 4.49 4.71 2jxwA18 SER 24 HB2 -0.17 -0.10 0.05 -0.04 3.95 3.69 2jxwA18 SER 24 HB3 -0.09 0.05 -0.13 -0.04 3.93 3.72 2jxwA18 GLY 25 H -0.33 -0.08 -0.03 -0.55 8.43 7.44 2jxwA18 GLY 25 HA2 -0.22 0.13 0.37 -0.51 4.01 3.78 2jxwA18 GLY 25 HA3 -0.01 0.19 0.84 -0.51 4.01 4.52 2jxwA18 ALA 26 H -0.49 0.12 0.24 -0.55 8.40 7.72 2jxwA18 ALA 26 HA 0.00 0.19 0.93 -0.75 4.34 4.70 2jxwA18 ALA 26 HB3 -0.02 0.00 -0.03 -0.04 1.41 1.33 2jxwA18 SER 27 H 0.11 0.16 0.16 -0.55 8.46 8.34 2jxwA18 SER 27 HA 0.20 0.04 0.74 -0.75 4.49 4.72 2jxwA18 SER 27 HB2 0.20 -0.01 0.09 -0.04 3.95 4.19 2jxwA18 SER 27 HB3 0.09 -0.03 0.14 -0.04 3.93 4.10 2jxwA18 GLN 28 H 0.08 0.93 0.52 -0.55 8.47 9.45 2jxwA18 GLN 28 HA 0.10 0.13 0.86 -0.75 4.36 4.70 2jxwA18 GLN 28 HB2 0.35 0.01 -0.17 -0.04 2.15 2.29 2jxwA18 GLN 28 HB3 0.11 -0.01 -0.10 -0.04 2.02 1.99 2jxwA18 GLN 28 HG2 0.00 0.02 0.03 -0.04 2.40 2.41 2jxwA18 GLN 28 HG3 0.08 -0.02 0.13 -0.04 2.39 2.54 2jxwA18 GLN 28 HE21 0.08 -0.00 -0.01 -0.04 6.97 6.99 2jxwA18 GLN 28 HE22 -0.06 -0.03 -0.04 -0.04 7.69 7.53 2jxwA18 TRP 29 H 0.21 0.04 0.18 -0.55 7.97 7.86 2jxwA18 TRP 29 HA 0.08 0.19 1.00 -0.75 4.62 5.14 2jxwA18 TRP 29 HB2 0.04 -0.05 0.10 -0.04 3.23 3.29 2jxwA18 TRP 29 HB3 0.05 0.03 0.00 -0.04 3.23 3.28 2jxwA18 TRP 29 HD1 0.04 -0.01 -0.13 -0.04 7.22 7.09 2jxwA18 TRP 29 HE1 0.01 -0.00 -0.09 -0.04 10.20 10.07 2jxwA18 TRP 29 HE3 0.09 0.07 -0.03 -0.04 7.59 7.69 2jxwA18 TRP 29 HZ2 -0.09 -0.01 -0.05 -0.04 7.44 7.25 2jxwA18 TRP 29 HZ3 0.12 0.01 -0.20 -0.04 7.13 7.03 2jxwA18 TRP 29 HH2 -0.10 -0.04 -0.06 -0.04 7.19 6.94 2jxwA18 GLU 30 H 0.22 -0.03 0.18 -0.55 8.60 8.41 2jxwA18 GLU 30 HA 0.13 0.10 0.61 -0.75 4.29 4.39 2jxwA18 GLU 30 HB2 0.07 -0.07 0.15 -0.04 2.09 2.20 2jxwA18 GLU 30 HB3 0.01 0.12 -0.06 -0.04 1.99 2.02 2jxwA18 GLU 30 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 2jxwA18 GLU 30 HG3 0.08 0.03 0.04 -0.04 2.34 2.45 2jxwA18 LYS 31 H 0.06 0.11 0.18 -0.55 8.42 8.22 2jxwA18 LYS 31 HA -0.46 0.07 0.41 -0.75 4.32 3.60 2jxwA18 LYS 31 HB2 0.06 0.02 0.10 -0.04 1.87 2.00 2jxwA18 LYS 31 HB3 -0.06 -0.00 0.11 -0.04 1.79 1.80 2jxwA18 LYS 31 HG2 -0.28 0.09 -0.03 -0.04 1.46 1.20 2jxwA18 LYS 31 HG3 -0.82 -0.02 -0.03 -0.04 1.46 0.55 2jxwA18 LYS 31 HD2 -0.01 0.07 -0.04 -0.04 1.69 1.67 2jxwA18 LYS 31 HD3 0.12 -0.12 -0.06 -0.04 1.68 1.58 2jxwA18 LYS 31 HE2 0.14 0.03 -0.04 -0.04 2.99 3.08 2jxwA18 LYS 31 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2jxwA18 PRO 32 HA -0.20 0.14 0.38 -0.51 4.44 4.25 2jxwA18 PRO 32 HB2 -0.23 -0.03 0.03 -0.04 2.28 2.01 2jxwA18 PRO 32 HB3 -0.44 0.08 0.06 -0.04 2.02 1.68 2jxwA18 PRO 32 HG2 -0.34 -0.10 -0.14 -0.04 2.03 1.41 2jxwA18 PRO 32 HG3 -1.10 0.07 -0.05 -0.04 2.03 0.90 2jxwA18 PRO 32 HD2 -0.78 0.05 0.13 -0.04 3.68 3.04 2jxwA18 PRO 32 HD3 -0.87 0.22 0.14 -0.04 3.65 3.11 2jxwA18 GLU 33 H -0.09 0.17 0.07 -0.55 8.60 8.20 2jxwA18 GLU 33 HA -0.04 0.20 0.69 -0.75 4.29 4.38 2jxwA18 GLU 33 HB2 -0.04 -0.05 0.12 -0.04 2.09 2.09 2jxwA18 GLU 33 HB3 -0.02 0.10 0.19 -0.04 1.99 2.21 2jxwA18 GLU 33 HG2 -0.02 0.03 0.07 -0.04 2.34 2.39 2jxwA18 GLU 33 HG3 -0.02 0.03 0.07 -0.04 2.34 2.37 2jxwA18 GLY 34 H -0.06 0.02 -0.69 -0.55 8.43 7.15 2jxwA18 GLY 34 HA2 -0.01 0.20 0.42 -0.51 4.01 4.11 2jxwA18 GLY 34 HA3 0.00 0.05 0.26 -0.51 4.01 3.81 2jxwA18 PHE 35 H 0.03 0.14 -0.01 -0.55 8.34 7.94 2jxwA18 PHE 35 HA -0.09 0.22 0.88 -0.75 4.62 4.88 2jxwA18 PHE 35 HB2 -0.40 -0.06 -0.07 -0.04 3.15 2.58 2jxwA18 PHE 35 HB3 -0.30 0.03 0.06 -0.04 3.06 2.80 2jxwA18 PHE 35 HD2 -0.16 -0.02 -0.16 -0.04 7.28 6.90 2jxwA18 PHE 35 HE2 0.13 0.06 -0.20 -0.04 7.38 7.33 2jxwA18 PHE 35 HZ 0.17 -0.08 -0.13 -0.04 7.32 7.24 2jxwA18 GLN 36 H 0.07 0.16 0.15 -0.55 8.47 8.30 2jxwA18 GLN 36 HA -0.05 0.16 0.42 -0.75 4.36 4.14 2jxwA18 GLN 36 HB2 0.21 -0.07 -0.29 -0.04 2.15 1.96 2jxwA18 GLN 36 HB3 0.07 -0.04 0.00 -0.04 2.02 2.01 2jxwA18 GLN 36 HG2 -0.12 0.14 0.24 -0.04 2.40 2.62 2jxwA18 GLN 36 HG3 -0.12 -0.01 -0.04 -0.04 2.39 2.19 2jxwA18 GLN 36 HE21 -0.02 0.05 0.10 -0.04 6.97 7.07 2jxwA18 GLN 36 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2jxwA18 GLY 37 H 0.01 0.18 0.11 -0.55 8.43 8.18 2jxwA18 GLY 37 HA2 0.01 -0.00 0.34 -0.51 4.01 3.84 2jxwA18 GLY 37 HA3 0.00 0.18 0.58 -0.51 4.01 4.27 2jxwA18 ASP 38 H 0.00 0.23 0.12 -0.55 8.40 8.20 2jxwA18 ASP 38 HA 0.00 0.09 0.56 -0.75 4.63 4.53 2jxwA18 ASP 38 HB2 0.01 0.09 -0.21 -0.04 2.71 2.56 2jxwA18 ASP 38 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.59 2jxwA18 LEU 39 H 0.00 0.21 0.16 -0.55 8.37 8.19 2jxwA18 LEU 39 HA -0.00 0.19 0.93 -0.75 4.35 4.72 2jxwA18 LEU 39 HB2 -0.00 0.03 0.09 -0.04 1.64 1.71 2jxwA18 LEU 39 HB3 -0.00 0.01 -0.08 -0.04 1.64 1.53 2jxwA18 LEU 39 HG 0.00 -0.04 -0.01 -0.04 1.64 1.55 2jxwA18 LEU 39 HD13 -0.00 -0.00 -0.33 -0.04 0.93 0.55 2jxwA18 LEU 39 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2jxwA18 LYS 40 H -0.00 0.19 0.15 -0.55 8.42 8.21 2jxwA18 LYS 40 HA 0.00 0.20 0.90 -0.75 4.32 4.67 2jxwA18 LYS 40 HB2 0.00 0.00 -0.01 -0.04 1.87 1.81 2jxwA18 LYS 40 HB3 0.00 0.06 -0.36 -0.04 1.79 1.45 2jxwA18 LYS 40 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 2jxwA18 LYS 40 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2jxwA18 LYS 40 HD2 0.01 0.16 -0.43 -0.04 1.69 1.39 2jxwA18 LYS 40 HD3 0.00 -0.04 -0.31 -0.04 1.68 1.29 2jxwA18 LYS 40 HE2 0.00 0.00 -0.13 -0.04 2.99 2.83 2jxwA18 LYS 40 HE3 0.01 -0.03 -0.10 -0.04 2.99 2.83 2jxwA18 LYS 41 H 0.00 0.20 0.03 -0.55 8.42 8.10 2jxwA18 LYS 41 HA -0.00 0.12 0.59 -0.75 4.32 4.27 2jxwA18 LYS 41 HB2 -0.00 0.01 0.16 -0.04 1.87 2.00 2jxwA18 LYS 41 HB3 -0.00 0.01 0.23 -0.04 1.79 1.98 2jxwA18 LYS 41 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 2jxwA18 LYS 41 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 2jxwA18 LYS 41 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2jxwA18 LYS 41 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2jxwA18 LYS 41 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2jxwA18 LYS 41 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2jxwA18 THR 42 H -0.00 0.39 0.03 -0.55 8.28 8.15 2jxwA18 THR 42 HA -0.00 0.03 0.35 -0.75 4.39 4.01 2jxwA18 THR 42 HB -0.00 0.15 0.17 -0.04 4.32 4.59 2jxwA18 THR 42 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 2jxwA18 ALA 43 H -0.00 0.49 0.33 -0.55 8.40 8.67 2jxwA18 ALA 43 HA 0.00 0.07 0.64 -0.75 4.34 4.30 2jxwA18 ALA 43 HB3 0.00 0.02 0.06 -0.04 1.41 1.44 2jxwA18 VAL 44 H 0.00 0.16 0.12 -0.55 8.24 7.97 2jxwA18 VAL 44 HA 0.01 0.02 0.46 -0.75 4.13 3.86 2jxwA18 VAL 44 HB 0.00 0.03 0.02 -0.04 2.12 2.13 2jxwA18 VAL 44 HG13 0.00 -0.01 0.04 -0.04 0.97 0.97 2jxwA18 VAL 44 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.75 2jxwA18 LYS 45 H 0.01 0.15 0.13 -0.55 8.42 8.16 2jxwA18 LYS 45 HA 0.01 0.16 0.87 -0.75 4.32 4.61 2jxwA18 LYS 45 HB2 0.00 0.03 -0.02 -0.04 1.87 1.84 2jxwA18 LYS 45 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 2jxwA18 LYS 45 HG2 0.01 -0.06 0.21 -0.04 1.46 1.58 2jxwA18 LYS 45 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 2jxwA18 LYS 45 HD2 0.00 -0.01 0.05 -0.04 1.69 1.68 2jxwA18 LYS 45 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 2jxwA18 LYS 45 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 2jxwA18 LYS 45 HE3 0.00 0.09 0.07 -0.04 2.99 3.10 2jxwA18 THR 46 H 0.02 0.23 0.11 -0.55 8.28 8.09 2jxwA18 THR 46 HA 0.10 0.07 0.71 -0.75 4.39 4.51 2jxwA18 THR 46 HB 0.08 0.00 0.07 -0.04 4.32 4.43 2jxwA18 THR 46 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 2jxwA18 VAL 47 H 0.15 0.19 0.17 -0.55 8.24 8.19 2jxwA18 VAL 47 HA -0.07 0.24 0.85 -0.75 4.13 4.40 2jxwA18 VAL 47 HB -0.08 0.07 -0.04 -0.04 2.12 2.03 2jxwA18 VAL 47 HG13 -0.32 0.00 0.02 -0.04 0.97 0.63 2jxwA18 VAL 47 HG23 -0.22 -0.02 0.15 -0.04 0.95 0.81 2jxwA18 TRP 48 H 0.20 0.11 -0.11 -0.55 7.97 7.61 2jxwA18 TRP 48 HA -0.03 0.29 1.08 -0.75 4.62 5.21 2jxwA18 TRP 48 HB2 -0.10 -0.03 0.03 -0.04 3.23 3.09 2jxwA18 TRP 48 HB3 -0.05 0.06 -0.03 -0.04 3.23 3.17 2jxwA18 TRP 48 HD1 -0.07 -0.12 -0.05 -0.04 7.22 6.94 2jxwA18 TRP 48 HE1 -0.05 0.01 -0.04 -0.04 10.20 10.08 2jxwA18 TRP 48 HE3 0.01 0.00 -0.36 -0.04 7.59 7.20 2jxwA18 TRP 48 HZ2 -0.04 0.00 -0.03 -0.04 7.44 7.34 2jxwA18 TRP 48 HZ3 -0.02 0.12 -0.16 -0.04 7.13 7.03 2jxwA18 TRP 48 HH2 -0.03 0.02 -0.05 -0.04 7.19 7.09 2jxwA18 VAL 49 H 0.25 0.57 0.34 -0.55 8.24 8.85 2jxwA18 VAL 49 HA 0.11 0.16 0.90 -0.75 4.13 4.54 2jxwA18 VAL 49 HB 0.09 0.00 -0.01 -0.04 2.12 2.16 2jxwA18 VAL 49 HG13 0.20 0.06 0.02 -0.04 0.97 1.21 2jxwA18 VAL 49 HG23 0.03 0.00 -0.08 -0.04 0.95 0.86 2jxwA18 GLU 50 H 0.07 0.16 0.16 -0.55 8.60 8.44 2jxwA18 GLU 50 HA 0.13 0.17 0.79 -0.75 4.29 4.62 2jxwA18 GLU 50 HB2 0.19 -0.01 0.03 -0.04 2.09 2.26 2jxwA18 GLU 50 HB3 0.04 -0.03 0.15 -0.04 1.99 2.11 2jxwA18 GLU 50 HG2 -0.11 0.12 -0.09 -0.04 2.34 2.21 2jxwA18 GLU 50 HG3 0.20 -0.01 -0.06 -0.04 2.34 2.43 2jxwA18 GLY 51 H -0.65 0.82 0.43 -0.55 8.43 8.48 2jxwA18 GLY 51 HA2 -0.36 0.14 0.97 -0.51 4.01 4.25 2jxwA18 GLY 51 HA3 -1.63 0.02 0.30 -0.51 4.01 2.19 2jxwA18 LEU 52 H -0.04 0.16 0.19 -0.55 8.37 8.13 2jxwA18 LEU 52 HA 0.02 0.21 1.01 -0.75 4.35 4.83 2jxwA18 LEU 52 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 2jxwA18 LEU 52 HB3 0.05 -0.00 -0.08 -0.04 1.64 1.56 2jxwA18 LEU 52 HG 0.01 0.03 -0.04 -0.04 1.64 1.59 2jxwA18 LEU 52 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 2jxwA18 LEU 52 HD23 0.00 0.01 -0.12 -0.04 0.89 0.75 2jxwA18 SER 53 H 0.19 0.36 0.26 -0.55 8.46 8.73 2jxwA18 SER 53 HA 0.21 0.14 0.95 -0.75 4.49 5.04 2jxwA18 SER 53 HB2 0.50 -0.01 -0.03 -0.04 3.95 4.38 2jxwA18 SER 53 HB3 0.60 0.11 0.21 -0.04 3.93 4.81 2jxwA18 GLU 54 H 0.13 0.12 0.15 -0.55 8.60 8.46 2jxwA18 GLU 54 HA 0.00 0.05 0.33 -0.75 4.29 3.92 2jxwA18 GLU 54 HB2 0.08 0.00 0.15 -0.04 2.09 2.29 2jxwA18 GLU 54 HB3 0.04 0.05 -0.01 -0.04 1.99 2.02 2jxwA18 GLU 54 HG2 0.02 0.00 0.08 -0.04 2.34 2.40 2jxwA18 GLU 54 HG3 0.04 0.03 0.07 -0.04 2.34 2.43 2jxwA18 ASP 55 H -0.08 0.13 0.11 -0.55 8.40 8.01 2jxwA18 ASP 55 HA -0.15 0.01 0.41 -0.75 4.63 4.15 2jxwA18 ASP 55 HB2 -0.99 0.21 0.30 -0.04 2.71 2.19 2jxwA18 ASP 55 HB3 -0.32 0.01 0.03 -0.04 2.70 2.38 2jxwA18 GLY 56 H -0.65 0.61 -0.31 -0.55 8.43 7.54 2jxwA18 GLY 56 HA2 -0.15 -0.01 0.22 -0.51 4.01 3.56 2jxwA18 GLY 56 HA3 -0.24 0.14 0.79 -0.51 4.01 4.19 2jxwA18 PHE 57 H -0.09 0.42 0.17 -0.55 8.34 8.29 2jxwA18 PHE 57 HA 0.14 0.19 1.00 -0.75 4.62 5.20 2jxwA18 PHE 57 HB2 0.38 -0.07 0.11 -0.04 3.15 3.53 2jxwA18 PHE 57 HB3 0.33 0.06 0.00 -0.04 3.06 3.42 2jxwA18 PHE 57 HD2 0.07 0.02 -0.05 -0.04 7.28 7.28 2jxwA18 PHE 57 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.25 2jxwA18 PHE 57 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 2jxwA18 THR 58 H 0.20 0.19 0.13 -0.55 8.28 8.26 2jxwA18 THR 58 HA -0.06 0.23 0.88 -0.75 4.39 4.68 2jxwA18 THR 58 HB -0.15 -0.02 0.09 -0.04 4.32 4.19 2jxwA18 THR 58 HG23 -0.23 0.06 -0.03 -0.04 1.22 0.97 2jxwA18 TYR 59 H -0.40 0.58 0.30 -0.55 8.29 8.22 2jxwA18 TYR 59 HA -0.75 0.19 1.02 -0.75 4.56 4.27 2jxwA18 TYR 59 HB2 -1.60 0.09 0.07 -0.04 3.06 1.58 2jxwA18 TYR 59 HB3 -1.82 -0.02 -0.10 -0.04 2.98 1.00 2jxwA18 TYR 59 HD2 -0.25 0.06 -0.33 -0.04 7.15 6.58 2jxwA18 TYR 59 HE2 -0.08 0.11 -0.17 -0.04 6.85 6.67 2jxwA18 TYR 60 H -0.25 0.62 0.31 -0.55 8.29 8.43 2jxwA18 TYR 60 HA -0.05 0.41 1.15 -0.75 4.56 5.32 2jxwA18 TYR 60 HB2 -0.08 -0.04 0.01 -0.04 3.06 2.91 2jxwA18 TYR 60 HB3 0.13 -0.02 -0.00 -0.04 2.98 3.05 2jxwA18 TYR 60 HD2 -0.08 0.03 -0.28 -0.04 7.15 6.78 2jxwA18 TYR 60 HE2 -0.05 -0.04 -0.16 -0.04 6.85 6.57 2jxwA18 TYR 61 H 0.39 0.44 0.35 -0.55 8.29 8.92 2jxwA18 TYR 61 HA 0.26 0.27 1.04 -0.75 4.56 5.38 2jxwA18 TYR 61 HB2 0.16 0.01 -0.13 -0.04 3.06 3.06 2jxwA18 TYR 61 HB3 0.10 -0.01 0.01 -0.04 2.98 3.04 2jxwA18 TYR 61 HD2 0.03 -0.05 -0.35 -0.04 7.15 6.74 2jxwA18 TYR 61 HE2 -0.01 0.03 -0.33 -0.04 6.85 6.50 2jxwA18 ASN 62 H -0.90 0.40 0.23 -0.55 8.53 7.72 2jxwA18 ASN 62 HA -0.83 0.30 1.13 -0.75 4.76 4.61 2jxwA18 ASN 62 HB2 -2.33 0.10 0.05 -0.04 2.88 0.66 2jxwA18 ASN 62 HB3 -0.79 -0.17 0.21 -0.04 2.79 1.99 2jxwA18 ASN 62 HD21 -0.51 0.05 0.06 -0.04 7.03 6.58 2jxwA18 ASN 62 HD22 -0.45 0.08 0.07 -0.04 7.74 7.39 2jxwA18 THR 63 H -0.41 0.33 0.24 -0.55 8.28 7.89 2jxwA18 THR 63 HA -0.10 0.16 0.54 -0.75 4.39 4.23 2jxwA18 THR 63 HB -0.05 0.05 0.04 -0.04 4.32 4.33 2jxwA18 THR 63 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 2jxwA18 GLU 64 H -0.34 0.02 -0.01 -0.55 8.60 7.72 2jxwA18 GLU 64 HA -0.13 0.13 0.42 -0.75 4.29 3.96 2jxwA18 GLU 64 HB2 -0.20 0.02 0.14 -0.04 2.09 2.00 2jxwA18 GLU 64 HB3 -0.25 -0.14 0.16 -0.04 1.99 1.72 2jxwA18 GLU 64 HG2 -0.10 0.03 -0.15 -0.04 2.34 2.07 2jxwA18 GLU 64 HG3 -0.09 0.04 0.01 -0.04 2.34 2.26 2jxwA18 THR 65 H -0.27 -0.03 -0.04 -0.55 8.28 7.40 2jxwA18 THR 65 HA -0.08 0.19 0.61 -0.75 4.39 4.35 2jxwA18 THR 65 HB -0.08 0.00 0.04 -0.04 4.32 4.24 2jxwA18 THR 65 HG23 -0.16 -0.05 0.01 -0.04 1.22 0.98 2jxwA18 GLY 66 H -0.34 -0.08 -0.20 -0.55 8.43 7.27 2jxwA18 GLY 66 HA2 -0.29 0.20 0.35 -0.51 4.01 3.76 2jxwA18 GLY 66 HA3 0.01 0.15 0.62 -0.51 4.01 4.28 2jxwA18 GLU 67 H -0.38 0.04 0.18 -0.55 8.60 7.89 2jxwA18 GLU 67 HA 0.13 0.21 0.94 -0.75 4.29 4.81 2jxwA18 GLU 67 HB2 0.03 0.05 -0.18 -0.04 2.09 1.95 2jxwA18 GLU 67 HB3 0.05 -0.08 0.02 -0.04 1.99 1.94 2jxwA18 GLU 67 HG2 0.15 0.19 -0.12 -0.04 2.34 2.52 2jxwA18 GLU 67 HG3 0.11 -0.00 0.09 -0.04 2.34 2.49 2jxwA18 SER 68 H 0.22 0.16 0.17 -0.55 8.46 8.46 2jxwA18 SER 68 HA 0.35 0.12 0.81 -0.75 4.49 5.02 2jxwA18 SER 68 HB2 0.14 0.01 -0.02 -0.04 3.95 4.04 2jxwA18 SER 68 HB3 0.08 0.03 0.05 -0.04 3.93 4.05 2jxwA18 ARG 69 H 0.10 0.80 0.48 -0.55 8.46 9.29 2jxwA18 ARG 69 HA 0.16 0.15 0.89 -0.75 4.34 4.78 2jxwA18 ARG 69 HB2 0.23 0.02 -0.13 -0.04 1.90 1.98 2jxwA18 ARG 69 HB3 0.08 -0.02 0.05 -0.04 1.80 1.86 2jxwA18 ARG 69 HG2 0.03 0.01 0.10 -0.04 1.67 1.77 2jxwA18 ARG 69 HG3 0.13 -0.02 0.15 -0.04 1.67 1.89 2jxwA18 ARG 69 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.15 2jxwA18 ARG 69 HD3 -0.14 0.06 -0.01 -0.04 3.22 3.09 2jxwA18 TRP 70 H 0.28 0.19 0.13 -0.55 7.97 8.02 2jxwA18 TRP 70 HA 0.07 0.21 0.95 -0.75 4.62 5.10 2jxwA18 TRP 70 HB2 0.03 -0.00 0.08 -0.04 3.23 3.30 2jxwA18 TRP 70 HB3 0.02 0.04 0.20 -0.04 3.23 3.44 2jxwA18 TRP 70 HD1 0.05 0.01 -0.18 -0.04 7.22 7.06 2jxwA18 TRP 70 HE1 0.00 -0.00 -0.13 -0.04 10.20 10.03 2jxwA18 TRP 70 HE3 0.05 0.06 -0.12 -0.04 7.59 7.54 2jxwA18 TRP 70 HZ2 -0.12 -0.01 -0.07 -0.04 7.44 7.19 2jxwA18 TRP 70 HZ3 0.20 0.01 -0.22 -0.04 7.13 7.08 2jxwA18 TRP 70 HH2 -0.01 -0.03 -0.07 -0.04 7.19 7.04 2jxwA18 GLU 71 H 0.17 0.13 -0.08 -0.55 8.60 8.26 2jxwA18 GLU 71 HA 0.17 0.14 0.73 -0.75 4.29 4.58 2jxwA18 GLU 71 HB2 0.10 -0.13 -0.05 -0.04 2.09 1.98 2jxwA18 GLU 71 HB3 0.06 0.11 -0.11 -0.04 1.99 2.01 2jxwA18 GLU 71 HG2 0.09 0.03 0.03 -0.04 2.34 2.45 2jxwA18 GLU 71 HG3 0.14 0.24 0.08 -0.04 2.34 2.76 2jxwA18 LYS 72 H 0.14 0.13 0.09 -0.55 8.42 8.23 2jxwA18 LYS 72 HA -0.32 0.02 0.43 -0.75 4.32 3.70 2jxwA18 LYS 72 HB2 0.09 -0.06 0.14 -0.04 1.87 2.00 2jxwA18 LYS 72 HB3 -0.06 0.13 0.05 -0.04 1.79 1.86 2jxwA18 LYS 72 HG2 -0.49 -0.06 -0.01 -0.04 1.46 0.85 2jxwA18 LYS 72 HG3 -0.05 -0.04 -0.00 -0.04 1.46 1.33 2jxwA18 LYS 72 HD2 -0.24 0.34 -0.12 -0.04 1.69 1.63 2jxwA18 LYS 72 HD3 -0.46 -0.10 -0.02 -0.04 1.68 1.05 2jxwA18 LYS 72 HE2 -0.12 -0.07 -0.04 -0.04 2.99 2.72 2jxwA18 LYS 72 HE3 -0.09 0.04 -0.05 -0.04 2.99 2.85 2jxwA18 PRO 73 HA -0.19 0.08 0.37 -0.51 4.44 4.19 2jxwA18 PRO 73 HB2 -0.29 -0.05 0.07 -0.04 2.28 1.97 2jxwA18 PRO 73 HB3 -0.50 0.02 0.10 -0.04 2.02 1.60 2jxwA18 PRO 73 HG2 -0.47 0.02 -0.04 -0.04 2.03 1.49 2jxwA18 PRO 73 HG3 -1.15 -0.02 0.03 -0.04 2.03 0.85 2jxwA18 PRO 73 HD2 -0.65 0.04 0.17 -0.04 3.68 3.20 2jxwA18 PRO 73 HD3 -0.70 0.19 0.22 -0.04 3.65 3.32 2jxwA18 ASP 74 H -0.11 -0.00 0.07 -0.55 8.40 7.81 2jxwA18 ASP 74 HA -0.06 -0.08 0.33 -0.75 4.63 4.06 2jxwA18 ASP 74 HB2 -0.10 -0.12 -0.26 -0.04 2.71 2.19 2jxwA18 ASP 74 HB3 -0.10 0.33 0.18 -0.04 2.70 3.08 2jxwA18 ASP 75 H -0.05 0.02 0.04 -0.55 8.40 7.85 2jxwA18 ASP 75 HA -0.10 0.21 0.41 -0.75 4.63 4.39 2jxwA18 ASP 75 HB2 -0.04 0.00 0.09 -0.04 2.71 2.72 2jxwA18 ASP 75 HB3 -0.07 0.05 0.07 -0.04 2.70 2.71