============================================================================= 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 1.040 104.137 -0.347 -1.987 -99.200 -91.000 TRP6 7 1.020 102.901 -2.052 -0.923 -99.200 -91.000 TYR 16 0.840 109.697 -8.948 14.162 -99.200 -91.000 HIS 17 0.900 112.589 -1.664 9.591 -99.200 -91.000 TYR 18 0.840 103.641 -1.640 9.665 -99.200 -91.000 TYR 19 0.840 108.595 -1.904 3.685 -99.200 -91.000 TYR 20 0.840 97.766 0.167 4.123 -99.200 -91.000 TRP 29 1.040 104.309 -8.630 7.025 -99.200 -91.000 TRP6 29 1.020 104.808 -7.688 9.131 -99.200 -91.000 PHE 35 1.000 109.801 1.760 0.860 -99.200 -91.000 TRP 48 1.040 129.885 -4.241 -0.216 -99.200 -91.000 TRP6 48 1.020 131.392 -3.709 1.521 -99.200 -91.000 PHE 57 1.000 133.889 13.102 4.265 -99.200 -91.000 TYR 59 0.840 127.614 4.801 6.798 -99.200 -91.000 TYR 60 0.840 129.801 3.197 -0.554 -99.200 -91.000 TYR 61 0.840 127.835 -3.376 8.235 -99.200 -91.000 TRP 70 1.040 135.038 4.904 6.564 -99.200 -91.000 TRP6 70 1.020 133.567 6.602 7.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA20 ASP 1 HA 0.00 -0.01 0.18 -0.75 4.63 4.05 2jxwA20 ASP 1 HB2 0.00 -0.03 0.04 -0.04 2.71 2.68 2jxwA20 ASP 1 HB3 0.00 -0.04 0.08 -0.04 2.70 2.70 2jxwA20 PRO 2 HA 0.00 -0.00 0.35 -0.51 4.44 4.29 2jxwA20 PRO 2 HB2 0.00 -0.01 0.09 -0.04 2.28 2.32 2jxwA20 PRO 2 HB3 0.00 0.02 0.02 -0.04 2.02 2.03 2jxwA20 PRO 2 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2jxwA20 PRO 2 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2jxwA20 PRO 2 HD2 0.00 0.06 0.15 -0.04 3.68 3.84 2jxwA20 PRO 2 HD3 0.00 0.19 0.15 -0.04 3.65 3.94 2jxwA20 SER 3 H 0.01 0.13 0.16 -0.55 8.46 8.22 2jxwA20 SER 3 HA 0.02 0.12 0.57 -0.75 4.49 4.44 2jxwA20 SER 3 HB2 0.02 0.08 0.13 -0.04 3.95 4.14 2jxwA20 SER 3 HB3 0.02 -0.02 0.24 -0.04 3.93 4.13 2jxwA20 LYS 4 H 0.02 0.47 0.07 -0.55 8.42 8.43 2jxwA20 LYS 4 HA 0.05 0.11 0.96 -0.75 4.32 4.68 2jxwA20 LYS 4 HB2 0.01 0.09 0.01 -0.04 1.87 1.95 2jxwA20 LYS 4 HB3 0.01 -0.03 -0.12 -0.04 1.79 1.61 2jxwA20 LYS 4 HG2 0.01 0.15 0.01 -0.04 1.46 1.59 2jxwA20 LYS 4 HG3 0.01 -0.02 0.11 -0.04 1.46 1.52 2jxwA20 LYS 4 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 2jxwA20 LYS 4 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 2jxwA20 LYS 4 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.84 2jxwA20 LYS 4 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2jxwA20 GLY 5 H 0.14 0.12 0.09 -0.55 8.43 8.23 2jxwA20 GLY 5 HA2 0.08 0.09 0.46 -0.51 4.01 4.13 2jxwA20 GLY 5 HA3 0.30 -0.02 0.29 -0.51 4.01 4.07 2jxwA20 ARG 6 H -0.12 0.07 0.11 -0.55 8.46 7.97 2jxwA20 ARG 6 HA 0.02 0.29 0.88 -0.75 4.34 4.78 2jxwA20 ARG 6 HB2 -0.16 -0.18 0.29 -0.04 1.90 1.80 2jxwA20 ARG 6 HB3 -0.06 0.04 0.13 -0.04 1.80 1.87 2jxwA20 ARG 6 HG2 -0.02 0.15 -0.16 -0.04 1.67 1.60 2jxwA20 ARG 6 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.59 2jxwA20 ARG 6 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.11 2jxwA20 ARG 6 HD3 -0.02 0.06 -0.00 -0.04 3.22 3.21 2jxwA20 TRP 7 H 0.32 0.36 -0.05 -0.55 7.97 8.05 2jxwA20 TRP 7 HA 0.08 0.33 1.04 -0.75 4.62 5.32 2jxwA20 TRP 7 HB2 0.31 0.03 0.01 -0.04 3.23 3.54 2jxwA20 TRP 7 HB3 0.03 0.02 -0.06 -0.04 3.23 3.18 2jxwA20 TRP 7 HD1 0.05 0.00 -0.21 -0.04 7.22 7.02 2jxwA20 TRP 7 HE1 -0.01 -0.00 -0.07 -0.04 10.20 10.08 2jxwA20 TRP 7 HE3 0.01 -0.01 -0.32 -0.04 7.59 7.23 2jxwA20 TRP 7 HZ2 -0.04 0.01 -0.06 -0.04 7.44 7.30 2jxwA20 TRP 7 HZ3 -0.07 0.08 -0.23 -0.04 7.13 6.87 2jxwA20 TRP 7 HH2 -0.07 0.02 -0.11 -0.04 7.19 7.00 2jxwA20 VAL 8 H 0.35 0.38 0.34 -0.55 8.24 8.76 2jxwA20 VAL 8 HA 0.28 0.19 0.97 -0.75 4.13 4.81 2jxwA20 VAL 8 HB 0.12 0.00 -0.04 -0.04 2.12 2.16 2jxwA20 VAL 8 HG13 0.13 -0.03 0.04 -0.04 0.97 1.07 2jxwA20 VAL 8 HG23 0.05 0.03 -0.04 -0.04 0.95 0.95 2jxwA20 GLU 9 H 0.28 0.16 0.16 -0.55 8.60 8.65 2jxwA20 GLU 9 HA 0.08 0.22 0.81 -0.75 4.29 4.64 2jxwA20 GLU 9 HB2 0.63 -0.00 0.03 -0.04 2.09 2.71 2jxwA20 GLU 9 HB3 0.22 -0.02 0.12 -0.04 1.99 2.27 2jxwA20 GLU 9 HG2 -0.08 -0.03 -0.24 -0.04 2.34 1.96 2jxwA20 GLU 9 HG3 -0.09 0.05 -0.02 -0.04 2.34 2.24 2jxwA20 GLY 10 H -0.62 0.69 0.39 -0.55 8.43 8.35 2jxwA20 GLY 10 HA2 -0.21 0.13 0.92 -0.51 4.01 4.34 2jxwA20 GLY 10 HA3 -0.77 0.02 0.27 -0.51 4.01 3.02 2jxwA20 ILE 11 H -0.02 0.13 0.18 -0.55 8.25 8.00 2jxwA20 ILE 11 HA -0.05 0.27 0.93 -0.75 4.18 4.58 2jxwA20 ILE 11 HB -0.00 -0.03 0.06 -0.04 1.89 1.87 2jxwA20 ILE 11 HG12 -0.12 -0.05 -0.02 -0.04 1.49 1.25 2jxwA20 ILE 11 HG13 -0.08 0.01 -0.03 -0.04 1.21 1.07 2jxwA20 ILE 11 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.84 2jxwA20 ILE 11 HD13 -0.46 0.03 -0.14 -0.04 0.88 0.27 2jxwA20 THR 12 H 0.17 0.52 0.36 -0.55 8.28 8.79 2jxwA20 THR 12 HA 0.09 0.17 0.93 -0.75 4.39 4.82 2jxwA20 THR 12 HB 0.27 0.02 0.06 -0.04 4.32 4.63 2jxwA20 THR 12 HG23 -0.11 0.02 -0.07 -0.04 1.22 1.02 2jxwA20 SER 13 H 0.08 0.12 0.15 -0.55 8.46 8.26 2jxwA20 SER 13 HA 0.01 0.05 0.34 -0.75 4.49 4.14 2jxwA20 SER 13 HB2 0.08 -0.00 0.13 -0.04 3.95 4.11 2jxwA20 SER 13 HB3 0.04 0.04 -0.00 -0.04 3.93 3.97 2jxwA20 GLU 14 H -0.04 0.13 0.12 -0.55 8.60 8.26 2jxwA20 GLU 14 HA -0.11 0.01 0.42 -0.75 4.29 3.86 2jxwA20 GLU 14 HB2 -0.03 -0.07 -0.31 -0.04 2.09 1.64 2jxwA20 GLU 14 HB3 -0.86 0.08 0.30 -0.04 1.99 1.46 2jxwA20 GLU 14 HG2 -0.26 0.03 -0.07 -0.04 2.34 1.99 2jxwA20 GLU 14 HG3 -0.12 -0.01 0.05 -0.04 2.34 2.22 2jxwA20 GLY 15 H -0.41 0.47 -0.28 -0.55 8.43 7.66 2jxwA20 GLY 15 HA2 -0.06 0.02 0.25 -0.51 4.01 3.70 2jxwA20 GLY 15 HA3 -0.17 0.14 0.82 -0.51 4.01 4.29 2jxwA20 TYR 16 H 0.00 0.29 0.20 -0.55 8.29 8.23 2jxwA20 TYR 16 HA 0.18 0.21 0.96 -0.75 4.56 5.15 2jxwA20 TYR 16 HB2 0.31 -0.04 0.02 -0.04 3.06 3.31 2jxwA20 TYR 16 HB3 0.25 0.03 0.03 -0.04 2.98 3.26 2jxwA20 TYR 16 HD2 0.06 0.03 -0.04 -0.04 7.15 7.16 2jxwA20 TYR 16 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 2jxwA20 HIS 17 H 0.40 0.18 0.17 -0.55 8.41 8.61 2jxwA20 HIS 17 HA 0.02 0.29 1.09 -0.75 4.63 5.28 2jxwA20 HIS 17 HB2 -0.02 -0.02 0.18 -0.04 3.26 3.36 2jxwA20 HIS 17 HB3 -0.26 0.03 0.01 -0.04 3.20 2.93 2jxwA20 HIS 17 HD2 0.06 -0.13 -0.67 -0.04 6.97 6.19 2jxwA20 HIS 17 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 2jxwA20 TYR 18 H -0.08 0.62 0.34 -0.55 8.29 8.62 2jxwA20 TYR 18 HA -0.53 0.20 1.08 -0.75 4.56 4.56 2jxwA20 TYR 18 HB2 -1.35 0.10 0.12 -0.04 3.06 1.89 2jxwA20 TYR 18 HB3 -0.91 -0.08 -0.06 -0.04 2.98 1.89 2jxwA20 TYR 18 HD2 -0.22 0.07 -0.23 -0.04 7.15 6.73 2jxwA20 TYR 18 HE2 -0.09 0.04 -0.27 -0.04 6.85 6.50 2jxwA20 TYR 19 H -0.29 0.71 0.30 -0.55 8.29 8.45 2jxwA20 TYR 19 HA -0.15 0.43 1.08 -0.75 4.56 5.17 2jxwA20 TYR 19 HB2 -0.21 -0.06 -0.16 -0.04 3.06 2.58 2jxwA20 TYR 19 HB3 0.06 -0.06 -0.05 -0.04 2.98 2.89 2jxwA20 TYR 19 HD2 -0.26 0.05 -0.45 -0.04 7.15 6.45 2jxwA20 TYR 19 HE2 -0.24 -0.02 -0.13 -0.04 6.85 6.42 2jxwA20 TYR 20 H 0.41 0.35 0.34 -0.55 8.29 8.84 2jxwA20 TYR 20 HA 0.23 0.22 1.05 -0.75 4.56 5.30 2jxwA20 TYR 20 HB2 0.11 0.04 -0.13 -0.04 3.06 3.04 2jxwA20 TYR 20 HB3 0.04 0.00 0.02 -0.04 2.98 3.00 2jxwA20 TYR 20 HD2 -0.01 -0.05 -0.31 -0.04 7.15 6.75 2jxwA20 TYR 20 HE2 -0.04 -0.01 -0.26 -0.04 6.85 6.50 2jxwA20 ASP 21 H -1.06 0.48 0.28 -0.55 8.40 7.56 2jxwA20 ASP 21 HA -0.99 0.34 1.11 -0.75 4.63 4.34 2jxwA20 ASP 21 HB2 -2.43 0.10 0.06 -0.04 2.71 0.40 2jxwA20 ASP 21 HB3 -0.84 -0.23 0.21 -0.04 2.70 1.81 2jxwA20 LEU 22 H -0.32 0.40 0.26 -0.55 8.37 8.17 2jxwA20 LEU 22 HA 0.05 0.15 0.56 -0.75 4.35 4.36 2jxwA20 LEU 22 HB2 -0.00 0.06 0.01 -0.04 1.64 1.66 2jxwA20 LEU 22 HB3 0.10 0.02 0.04 -0.04 1.64 1.76 2jxwA20 LEU 22 HG -0.14 -0.11 0.18 -0.04 1.64 1.53 2jxwA20 LEU 22 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 2jxwA20 LEU 22 HD23 -0.01 0.04 0.02 -0.04 0.89 0.90 2jxwA20 ILE 23 H -0.29 0.02 0.02 -0.55 8.25 7.45 2jxwA20 ILE 23 HA -0.10 0.13 0.40 -0.75 4.18 3.85 2jxwA20 ILE 23 HB -0.20 -0.09 0.08 -0.04 1.89 1.63 2jxwA20 ILE 23 HG12 -0.10 0.09 0.07 -0.04 1.49 1.51 2jxwA20 ILE 23 HG13 -0.16 -0.03 0.14 -0.04 1.21 1.11 2jxwA20 ILE 23 HG23 -0.07 0.02 -0.02 -0.04 0.93 0.82 2jxwA20 ILE 23 HD13 -0.26 0.03 0.14 -0.04 0.88 0.75 2jxwA20 SER 24 H -0.27 -0.11 -0.21 -0.55 8.46 7.32 2jxwA20 SER 24 HA -0.08 0.23 0.77 -0.75 4.49 4.65 2jxwA20 SER 24 HB2 -0.17 -0.12 0.06 -0.04 3.95 3.67 2jxwA20 SER 24 HB3 -0.09 0.06 -0.13 -0.04 3.93 3.73 2jxwA20 GLY 25 H -0.35 -0.07 0.01 -0.55 8.43 7.48 2jxwA20 GLY 25 HA2 -0.26 0.13 0.38 -0.51 4.01 3.75 2jxwA20 GLY 25 HA3 -0.05 0.21 0.88 -0.51 4.01 4.54 2jxwA20 ALA 26 H -0.55 0.12 0.28 -0.55 8.40 7.70 2jxwA20 ALA 26 HA -0.01 0.20 0.87 -0.75 4.34 4.65 2jxwA20 ALA 26 HB3 0.00 0.02 -0.06 -0.04 1.41 1.33 2jxwA20 SER 27 H 0.09 0.17 0.17 -0.55 8.46 8.35 2jxwA20 SER 27 HA 0.20 0.13 0.90 -0.75 4.49 4.97 2jxwA20 SER 27 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 2jxwA20 SER 27 HB3 0.14 0.02 0.08 -0.04 3.93 4.13 2jxwA20 GLN 28 H 0.14 0.94 0.50 -0.55 8.47 9.51 2jxwA20 GLN 28 HA 0.09 0.15 0.92 -0.75 4.36 4.76 2jxwA20 GLN 28 HB2 0.26 -0.02 -0.12 -0.04 2.15 2.23 2jxwA20 GLN 28 HB3 -0.11 0.05 -0.10 -0.04 2.02 1.82 2jxwA20 GLN 28 HG2 0.02 -0.25 0.15 -0.04 2.40 2.29 2jxwA20 GLN 28 HG3 0.07 0.03 -0.01 -0.04 2.39 2.44 2jxwA20 GLN 28 HE21 -1.03 -0.05 -0.05 -0.04 6.97 5.80 2jxwA20 GLN 28 HE22 -1.24 -0.04 -0.10 -0.04 7.69 6.27 2jxwA20 TRP 29 H 0.20 0.02 0.20 -0.55 7.97 7.84 2jxwA20 TRP 29 HA 0.03 0.17 1.06 -0.75 4.62 5.13 2jxwA20 TRP 29 HB2 0.00 -0.06 0.12 -0.04 3.23 3.25 2jxwA20 TRP 29 HB3 -0.00 0.05 0.04 -0.04 3.23 3.28 2jxwA20 TRP 29 HD1 0.03 -0.01 -0.11 -0.04 7.22 7.09 2jxwA20 TRP 29 HE1 0.02 0.01 -0.10 -0.04 10.20 10.08 2jxwA20 TRP 29 HE3 0.03 0.13 -0.07 -0.04 7.59 7.63 2jxwA20 TRP 29 HZ2 -0.05 -0.01 -0.06 -0.04 7.44 7.28 2jxwA20 TRP 29 HZ3 0.11 -0.05 -0.22 -0.04 7.13 6.92 2jxwA20 TRP 29 HH2 -0.06 -0.02 -0.07 -0.04 7.19 7.00 2jxwA20 GLU 30 H 0.19 -0.06 0.18 -0.55 8.60 8.35 2jxwA20 GLU 30 HA 0.10 0.09 0.52 -0.75 4.29 4.26 2jxwA20 GLU 30 HB2 0.06 -0.06 0.14 -0.04 2.09 2.19 2jxwA20 GLU 30 HB3 -0.03 0.03 -0.06 -0.04 1.99 1.88 2jxwA20 GLU 30 HG2 -0.02 0.08 -0.03 -0.04 2.34 2.33 2jxwA20 GLU 30 HG3 0.03 0.00 0.08 -0.04 2.34 2.41 2jxwA20 LYS 31 H 0.03 0.10 0.15 -0.55 8.42 8.14 2jxwA20 LYS 31 HA -0.61 0.08 0.37 -0.75 4.32 3.40 2jxwA20 LYS 31 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.94 2jxwA20 LYS 31 HB3 -0.10 -0.01 0.11 -0.04 1.79 1.75 2jxwA20 LYS 31 HG2 -0.27 0.08 -0.13 -0.04 1.46 1.10 2jxwA20 LYS 31 HG3 -0.83 -0.02 -0.02 -0.04 1.46 0.55 2jxwA20 LYS 31 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 2jxwA20 LYS 31 HD3 0.10 0.04 -0.00 -0.04 1.68 1.77 2jxwA20 LYS 31 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.04 2jxwA20 LYS 31 HE3 0.13 -0.00 0.01 -0.04 2.99 3.09 2jxwA20 PRO 32 HA -0.30 0.05 0.27 -0.51 4.44 3.95 2jxwA20 PRO 32 HB2 -0.36 -0.04 -0.16 -0.04 2.28 1.67 2jxwA20 PRO 32 HB3 -0.47 0.01 0.05 -0.04 2.02 1.56 2jxwA20 PRO 32 HG2 -1.67 -0.01 -0.03 -0.04 2.03 0.27 2jxwA20 PRO 32 HG3 -1.49 0.06 0.01 -0.04 2.03 0.57 2jxwA20 PRO 32 HD2 -0.98 0.06 0.06 -0.04 3.68 2.78 2jxwA20 PRO 32 HD3 -0.93 0.27 0.17 -0.04 3.65 3.13 2jxwA20 GLU 33 H -0.11 0.11 0.07 -0.55 8.60 8.12 2jxwA20 GLU 33 HA -0.05 0.11 0.45 -0.75 4.29 4.05 2jxwA20 GLU 33 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.16 2jxwA20 GLU 33 HB3 -0.01 0.02 0.24 -0.04 1.99 2.20 2jxwA20 GLU 33 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 2jxwA20 GLU 33 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 2jxwA20 GLY 34 H -0.02 0.45 0.18 -0.55 8.43 8.49 2jxwA20 GLY 34 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2jxwA20 GLY 34 HA3 0.02 0.21 0.85 -0.51 4.01 4.58 2jxwA20 PHE 35 H 0.07 0.17 -0.26 -0.55 8.34 7.76 2jxwA20 PHE 35 HA -0.06 -0.03 0.30 -0.75 4.62 4.08 2jxwA20 PHE 35 HB2 -0.31 -0.03 -0.19 -0.04 3.15 2.57 2jxwA20 PHE 35 HB3 -0.15 0.19 0.13 -0.04 3.06 3.19 2jxwA20 PHE 35 HD2 -0.09 -0.02 -0.01 -0.04 7.28 7.12 2jxwA20 PHE 35 HE2 0.09 0.05 -0.20 -0.04 7.38 7.28 2jxwA20 PHE 35 HZ 0.13 -0.09 -0.10 -0.04 7.32 7.22 2jxwA20 GLN 36 H 0.01 0.56 0.23 -0.55 8.47 8.73 2jxwA20 GLN 36 HA -0.17 0.07 0.59 -0.75 4.36 4.10 2jxwA20 GLN 36 HB2 -0.64 -0.06 0.00 -0.04 2.15 1.40 2jxwA20 GLN 36 HB3 -0.21 -0.00 0.06 -0.04 2.02 1.82 2jxwA20 GLN 36 HG2 -0.27 0.04 0.16 -0.04 2.40 2.28 2jxwA20 GLN 36 HG3 -0.79 0.04 -0.16 -0.04 2.39 1.44 2jxwA20 GLN 36 HE21 -0.14 0.03 0.03 -0.04 6.97 6.86 2jxwA20 GLN 36 HE22 -0.10 -0.04 0.01 -0.04 7.69 7.52 2jxwA20 GLY 37 H -0.05 0.16 0.00 -0.55 8.43 7.99 2jxwA20 GLY 37 HA2 -0.01 0.18 0.81 -0.51 4.01 4.49 2jxwA20 GLY 37 HA3 -0.00 0.02 0.36 -0.51 4.01 3.88 2jxwA20 ASP 38 H 0.00 0.12 0.18 -0.55 8.40 8.15 2jxwA20 ASP 38 HA -0.01 0.22 0.79 -0.75 4.63 4.88 2jxwA20 ASP 38 HB2 0.01 0.03 0.13 -0.04 2.71 2.83 2jxwA20 ASP 38 HB3 0.00 -0.09 0.07 -0.04 2.70 2.64 2jxwA20 LEU 39 H -0.00 0.15 0.10 -0.55 8.37 8.07 2jxwA20 LEU 39 HA -0.00 0.24 0.69 -0.75 4.35 4.51 2jxwA20 LEU 39 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.68 2jxwA20 LEU 39 HB3 -0.00 -0.01 0.17 -0.04 1.64 1.76 2jxwA20 LEU 39 HG -0.00 0.02 0.06 -0.04 1.64 1.68 2jxwA20 LEU 39 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.81 2jxwA20 LEU 39 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 2jxwA20 LYS 40 H 0.00 0.08 -0.58 -0.55 8.42 7.37 2jxwA20 LYS 40 HA -0.00 0.13 0.71 -0.75 4.32 4.40 2jxwA20 LYS 40 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.84 2jxwA20 LYS 40 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 2jxwA20 LYS 40 HG2 0.00 -0.09 -0.01 -0.04 1.46 1.32 2jxwA20 LYS 40 HG3 0.00 0.07 -0.09 -0.04 1.46 1.40 2jxwA20 LYS 40 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2jxwA20 LYS 40 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2jxwA20 LYS 40 HE2 0.00 0.00 -0.07 -0.04 2.99 2.89 2jxwA20 LYS 40 HE3 -0.00 0.10 -0.06 -0.04 2.99 2.98 2jxwA20 LYS 41 H -0.00 0.12 0.10 -0.55 8.42 8.09 2jxwA20 LYS 41 HA -0.00 0.24 0.77 -0.75 4.32 4.58 2jxwA20 LYS 41 HB2 -0.00 0.03 -0.13 -0.04 1.87 1.73 2jxwA20 LYS 41 HB3 -0.00 -0.02 0.14 -0.04 1.79 1.86 2jxwA20 LYS 41 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 2jxwA20 LYS 41 HG3 -0.00 0.07 0.05 -0.04 1.46 1.54 2jxwA20 LYS 41 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 2jxwA20 LYS 41 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 2jxwA20 LYS 41 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2jxwA20 LYS 41 HE3 0.00 0.05 -0.08 -0.04 2.99 2.92 2jxwA20 THR 42 H -0.00 0.10 -0.06 -0.55 8.28 7.77 2jxwA20 THR 42 HA -0.01 0.16 0.95 -0.75 4.39 4.74 2jxwA20 THR 42 HB -0.01 0.01 0.06 -0.04 4.32 4.33 2jxwA20 THR 42 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 2jxwA20 ALA 43 H -0.01 0.09 0.12 -0.55 8.40 8.05 2jxwA20 ALA 43 HA -0.01 -0.00 0.32 -0.75 4.34 3.89 2jxwA20 ALA 43 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.37 2jxwA20 VAL 44 H -0.00 0.09 0.13 -0.55 8.24 7.90 2jxwA20 VAL 44 HA 0.00 0.22 0.84 -0.75 4.13 4.44 2jxwA20 VAL 44 HB 0.01 -0.00 -0.04 -0.04 2.12 2.05 2jxwA20 VAL 44 HG13 0.01 0.04 0.02 -0.04 0.97 0.99 2jxwA20 VAL 44 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 2jxwA20 LYS 45 H 0.01 0.12 0.10 -0.55 8.42 8.10 2jxwA20 LYS 45 HA 0.02 0.01 0.42 -0.75 4.32 4.01 2jxwA20 LYS 45 HB2 0.01 -0.05 0.20 -0.04 1.87 1.99 2jxwA20 LYS 45 HB3 0.02 0.08 0.07 -0.04 1.79 1.92 2jxwA20 LYS 45 HG2 0.02 0.04 0.06 -0.04 1.46 1.55 2jxwA20 LYS 45 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 2jxwA20 LYS 45 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 2jxwA20 LYS 45 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 2jxwA20 LYS 45 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 2jxwA20 LYS 45 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 2jxwA20 THR 46 H 0.04 0.10 0.28 -0.55 8.28 8.14 2jxwA20 THR 46 HA 0.07 0.12 0.56 -0.75 4.39 4.39 2jxwA20 THR 46 HB 0.27 -0.13 0.14 -0.04 4.32 4.56 2jxwA20 THR 46 HG23 0.03 0.02 0.03 -0.04 1.22 1.27 2jxwA20 VAL 47 H 0.22 0.13 0.11 -0.55 8.24 8.15 2jxwA20 VAL 47 HA 0.00 0.24 0.72 -0.75 4.13 4.34 2jxwA20 VAL 47 HB -0.11 -0.04 0.20 -0.04 2.12 2.14 2jxwA20 VAL 47 HG13 -0.15 -0.03 0.16 -0.04 0.97 0.91 2jxwA20 VAL 47 HG23 0.01 0.03 0.00 -0.04 0.95 0.96 2jxwA20 TRP 48 H 0.24 0.23 -0.56 -0.55 7.97 7.33 2jxwA20 TRP 48 HA 0.02 0.33 1.06 -0.75 4.62 5.28 2jxwA20 TRP 48 HB2 -0.08 -0.04 -0.01 -0.04 3.23 3.06 2jxwA20 TRP 48 HB3 0.01 0.05 -0.01 -0.04 3.23 3.24 2jxwA20 TRP 48 HD1 -0.05 -0.20 -0.20 -0.04 7.22 6.73 2jxwA20 TRP 48 HE1 -0.04 -0.02 -0.05 -0.04 10.20 10.05 2jxwA20 TRP 48 HE3 0.07 -0.05 -0.43 -0.04 7.59 7.14 2jxwA20 TRP 48 HZ2 -0.04 -0.02 -0.01 -0.04 7.44 7.33 2jxwA20 TRP 48 HZ3 -0.01 0.14 -0.14 -0.04 7.13 7.09 2jxwA20 TRP 48 HH2 -0.04 0.03 -0.03 -0.04 7.19 7.11 2jxwA20 VAL 49 H 0.26 0.39 0.34 -0.55 8.24 8.68 2jxwA20 VAL 49 HA 0.13 0.19 0.85 -0.75 4.13 4.55 2jxwA20 VAL 49 HB 0.11 -0.05 -0.01 -0.04 2.12 2.13 2jxwA20 VAL 49 HG13 0.04 0.04 0.03 -0.04 0.97 1.03 2jxwA20 VAL 49 HG23 0.10 0.04 -0.06 -0.04 0.95 0.99 2jxwA20 GLU 50 H 0.05 0.18 0.17 -0.55 8.60 8.46 2jxwA20 GLU 50 HA -0.04 0.29 1.02 -0.75 4.29 4.80 2jxwA20 GLU 50 HB2 0.19 -0.01 -0.04 -0.04 2.09 2.20 2jxwA20 GLU 50 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 2jxwA20 GLU 50 HG2 -0.11 0.05 -0.24 -0.04 2.34 2.00 2jxwA20 GLU 50 HG3 0.09 0.01 -0.06 -0.04 2.34 2.34 2jxwA20 GLY 51 H -0.76 0.76 0.36 -0.55 8.43 8.25 2jxwA20 GLY 51 HA2 -0.31 0.17 0.95 -0.51 4.01 4.31 2jxwA20 GLY 51 HA3 -1.42 0.01 0.26 -0.51 4.01 2.36 2jxwA20 LEU 52 H -0.02 0.19 0.12 -0.55 8.37 8.10 2jxwA20 LEU 52 HA 0.04 0.21 0.76 -0.75 4.35 4.61 2jxwA20 LEU 52 HB2 -0.01 0.02 -0.10 -0.04 1.64 1.51 2jxwA20 LEU 52 HB3 0.04 -0.01 0.06 -0.04 1.64 1.69 2jxwA20 LEU 52 HG 0.07 -0.05 -0.32 -0.04 1.64 1.30 2jxwA20 LEU 52 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 2jxwA20 LEU 52 HD23 0.04 0.01 -0.16 -0.04 0.89 0.74 2jxwA20 SER 53 H 0.24 0.48 0.06 -0.55 8.46 8.69 2jxwA20 SER 53 HA 0.16 0.10 0.75 -0.75 4.49 4.75 2jxwA20 SER 53 HB2 0.32 0.05 -0.13 -0.04 3.95 4.15 2jxwA20 SER 53 HB3 0.25 0.01 -0.08 -0.04 3.93 4.07 2jxwA20 GLU 54 H 0.13 0.15 0.07 -0.55 8.60 8.41 2jxwA20 GLU 54 HA 0.12 0.00 0.40 -0.75 4.29 4.06 2jxwA20 GLU 54 HB2 0.11 -0.01 -0.12 -0.04 2.09 2.03 2jxwA20 GLU 54 HB3 0.23 0.07 0.22 -0.04 1.99 2.46 2jxwA20 GLU 54 HG2 0.10 0.01 -0.03 -0.04 2.34 2.38 2jxwA20 GLU 54 HG3 0.06 -0.00 0.05 -0.04 2.34 2.40 2jxwA20 ASP 55 H 0.10 0.12 0.02 -0.55 8.40 8.10 2jxwA20 ASP 55 HA 0.06 0.03 0.37 -0.75 4.63 4.34 2jxwA20 ASP 55 HB2 0.15 0.18 0.16 -0.04 2.71 3.16 2jxwA20 ASP 55 HB3 0.04 0.03 0.02 -0.04 2.70 2.74 2jxwA20 GLY 56 H 0.14 0.80 0.28 -0.55 8.43 9.11 2jxwA20 GLY 56 HA2 0.05 -0.02 0.12 -0.51 4.01 3.65 2jxwA20 GLY 56 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 2jxwA20 PHE 57 H 0.32 0.64 0.21 -0.55 8.34 8.95 2jxwA20 PHE 57 HA 0.11 0.06 0.75 -0.75 4.62 4.79 2jxwA20 PHE 57 HB2 0.23 0.31 0.36 -0.04 3.15 4.00 2jxwA20 PHE 57 HB3 0.39 -0.03 0.05 -0.04 3.06 3.44 2jxwA20 PHE 57 HD2 0.12 0.20 0.16 -0.04 7.28 7.71 2jxwA20 PHE 57 HE2 0.02 -0.02 0.02 -0.04 7.38 7.36 2jxwA20 PHE 57 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27 2jxwA20 THR 58 H 0.06 0.19 0.24 -0.55 8.28 8.21 2jxwA20 THR 58 HA -0.11 0.33 0.66 -0.75 4.39 4.52 2jxwA20 THR 58 HB -0.17 -0.05 0.10 -0.04 4.32 4.16 2jxwA20 THR 58 HG23 -0.20 -0.01 -0.06 -0.04 1.22 0.92 2jxwA20 TYR 59 H -0.41 0.55 0.39 -0.55 8.29 8.28 2jxwA20 TYR 59 HA -0.54 0.19 1.02 -0.75 4.56 4.48 2jxwA20 TYR 59 HB2 -1.13 0.08 0.10 -0.04 3.06 2.07 2jxwA20 TYR 59 HB3 -0.87 0.03 -0.04 -0.04 2.98 2.06 2jxwA20 TYR 59 HD2 -0.19 0.09 -0.30 -0.04 7.15 6.71 2jxwA20 TYR 59 HE2 -0.07 0.01 -0.24 -0.04 6.85 6.51 2jxwA20 TYR 60 H -0.12 0.58 0.28 -0.55 8.29 8.48 2jxwA20 TYR 60 HA 0.06 0.50 1.17 -0.75 4.56 5.53 2jxwA20 TYR 60 HB2 0.04 -0.07 -0.01 -0.04 3.06 2.99 2jxwA20 TYR 60 HB3 0.30 -0.01 0.03 -0.04 2.98 3.26 2jxwA20 TYR 60 HD2 -0.03 0.06 -0.30 -0.04 7.15 6.84 2jxwA20 TYR 60 HE2 -0.03 -0.06 -0.17 -0.04 6.85 6.56 2jxwA20 TYR 61 H 0.43 0.31 0.30 -0.55 8.29 8.78 2jxwA20 TYR 61 HA 0.19 0.25 1.01 -0.75 4.56 5.26 2jxwA20 TYR 61 HB2 0.15 0.02 -0.15 -0.04 3.06 3.04 2jxwA20 TYR 61 HB3 0.07 -0.02 -0.00 -0.04 2.98 2.99 2jxwA20 TYR 61 HD2 -0.03 -0.05 -0.34 -0.04 7.15 6.69 2jxwA20 TYR 61 HE2 -0.05 0.03 -0.29 -0.04 6.85 6.50 2jxwA20 ASN 62 H -1.13 0.33 0.19 -0.55 8.53 7.37 2jxwA20 ASN 62 HA -1.06 0.35 1.13 -0.75 4.76 4.42 2jxwA20 ASN 62 HB2 -2.96 0.11 0.06 -0.04 2.88 0.05 2jxwA20 ASN 62 HB3 -0.92 -0.18 0.23 -0.04 2.79 1.87 2jxwA20 ASN 62 HD21 -0.37 0.01 0.06 -0.04 7.03 6.69 2jxwA20 ASN 62 HD22 -0.28 0.07 0.06 -0.04 7.74 7.55 2jxwA20 THR 63 H -0.37 0.34 0.22 -0.55 8.28 7.92 2jxwA20 THR 63 HA -0.01 0.13 0.47 -0.75 4.39 4.23 2jxwA20 THR 63 HB -0.04 0.06 0.00 -0.04 4.32 4.30 2jxwA20 THR 63 HG23 0.06 0.01 -0.03 -0.04 1.22 1.23 2jxwA20 GLU 64 H -0.31 0.02 -0.06 -0.55 8.60 7.70 2jxwA20 GLU 64 HA -0.11 0.11 0.39 -0.75 4.29 3.93 2jxwA20 GLU 64 HB2 -0.16 0.01 0.14 -0.04 2.09 2.04 2jxwA20 GLU 64 HB3 -0.21 -0.13 0.13 -0.04 1.99 1.74 2jxwA20 GLU 64 HG2 -0.07 0.01 -0.14 -0.04 2.34 2.10 2jxwA20 GLU 64 HG3 -0.07 0.05 0.01 -0.04 2.34 2.29 2jxwA20 THR 65 H -0.26 -0.05 -0.09 -0.55 8.28 7.33 2jxwA20 THR 65 HA -0.08 0.19 0.66 -0.75 4.39 4.41 2jxwA20 THR 65 HB -0.07 0.06 -0.06 -0.04 4.32 4.21 2jxwA20 THR 65 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.11 2jxwA20 GLY 66 H -0.38 -0.03 -0.01 -0.55 8.43 7.47 2jxwA20 GLY 66 HA2 -0.36 0.13 0.35 -0.51 4.01 3.63 2jxwA20 GLY 66 HA3 -0.03 0.19 0.75 -0.51 4.01 4.41 2jxwA20 GLU 67 H -0.56 0.07 0.22 -0.55 8.60 7.78 2jxwA20 GLU 67 HA 0.04 0.17 0.88 -0.75 4.29 4.63 2jxwA20 GLU 67 HB2 -0.03 0.02 -0.23 -0.04 2.09 1.81 2jxwA20 GLU 67 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 2jxwA20 GLU 67 HG2 0.10 0.17 -0.01 -0.04 2.34 2.56 2jxwA20 GLU 67 HG3 0.07 0.02 0.09 -0.04 2.34 2.48 2jxwA20 SER 68 H 0.16 0.15 0.15 -0.55 8.46 8.37 2jxwA20 SER 68 HA 0.26 0.08 0.67 -0.75 4.49 4.75 2jxwA20 SER 68 HB2 -0.13 0.07 -0.01 -0.04 3.95 3.84 2jxwA20 SER 68 HB3 0.13 -0.01 0.05 -0.04 3.93 4.06 2jxwA20 ARG 69 H 0.12 0.75 0.48 -0.55 8.46 9.26 2jxwA20 ARG 69 HA 0.18 0.15 0.90 -0.75 4.34 4.81 2jxwA20 ARG 69 HB2 0.39 0.03 -0.08 -0.04 1.90 2.20 2jxwA20 ARG 69 HB3 0.18 -0.01 0.08 -0.04 1.80 2.01 2jxwA20 ARG 69 HG2 -0.00 0.13 0.11 -0.04 1.67 1.87 2jxwA20 ARG 69 HG3 0.15 -0.12 0.19 -0.04 1.67 1.85 2jxwA20 ARG 69 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.21 2jxwA20 ARG 69 HD3 -0.09 0.03 0.02 -0.04 3.22 3.14 2jxwA20 TRP 70 H 0.33 0.18 0.14 -0.55 7.97 8.07 2jxwA20 TRP 70 HA 0.11 0.23 0.96 -0.75 4.62 5.16 2jxwA20 TRP 70 HB2 0.06 -0.01 0.09 -0.04 3.23 3.34 2jxwA20 TRP 70 HB3 0.08 0.04 0.19 -0.04 3.23 3.51 2jxwA20 TRP 70 HD1 0.06 0.00 -0.13 -0.04 7.22 7.12 2jxwA20 TRP 70 HE1 0.02 0.01 -0.14 -0.04 10.20 10.05 2jxwA20 TRP 70 HE3 0.10 0.05 -0.07 -0.04 7.59 7.62 2jxwA20 TRP 70 HZ2 -0.08 -0.02 -0.07 -0.04 7.44 7.23 2jxwA20 TRP 70 HZ3 0.04 0.05 -0.07 -0.04 7.13 7.11 2jxwA20 TRP 70 HH2 -0.10 -0.03 -0.07 -0.04 7.19 6.95 2jxwA20 GLU 71 H 0.21 0.13 -0.07 -0.55 8.60 8.31 2jxwA20 GLU 71 HA 0.19 0.13 0.68 -0.75 4.29 4.54 2jxwA20 GLU 71 HB2 0.09 -0.12 -0.04 -0.04 2.09 1.98 2jxwA20 GLU 71 HB3 0.03 0.10 -0.10 -0.04 1.99 1.98 2jxwA20 GLU 71 HG2 0.07 -0.01 0.00 -0.04 2.34 2.37 2jxwA20 GLU 71 HG3 0.14 0.17 0.19 -0.04 2.34 2.79 2jxwA20 LYS 72 H 0.12 0.14 0.07 -0.55 8.42 8.20 2jxwA20 LYS 72 HA -0.65 0.04 0.41 -0.75 4.32 3.37 2jxwA20 LYS 72 HB2 -0.10 -0.05 0.07 -0.04 1.87 1.75 2jxwA20 LYS 72 HB3 -0.10 0.03 0.10 -0.04 1.79 1.78 2jxwA20 LYS 72 HG2 -0.31 0.23 -0.20 -0.04 1.46 1.14 2jxwA20 LYS 72 HG3 -0.57 -0.08 -0.02 -0.04 1.46 0.76 2jxwA20 LYS 72 HD2 -0.08 -0.07 -0.03 -0.04 1.69 1.47 2jxwA20 LYS 72 HD3 -0.11 0.17 -0.09 -0.04 1.68 1.60 2jxwA20 LYS 72 HE2 -0.11 -0.02 -0.08 -0.04 2.99 2.73 2jxwA20 LYS 72 HE3 -0.20 -0.03 -0.06 -0.04 2.99 2.67 2jxwA20 PRO 73 HA -0.25 0.04 0.46 -0.51 4.44 4.18 2jxwA20 PRO 73 HB2 -0.35 -0.03 -0.01 -0.04 2.28 1.85 2jxwA20 PRO 73 HB3 -0.58 0.03 0.10 -0.04 2.02 1.53 2jxwA20 PRO 73 HG2 -0.66 -0.01 0.04 -0.04 2.03 1.36 2jxwA20 PRO 73 HG3 -1.85 -0.01 0.04 -0.04 2.03 0.17 2jxwA20 PRO 73 HD2 -0.78 0.04 0.18 -0.04 3.68 3.09 2jxwA20 PRO 73 HD3 -0.89 0.22 0.24 -0.04 3.65 3.18 2jxwA20 ASP 74 H -0.13 0.05 0.14 -0.55 8.40 7.92 2jxwA20 ASP 74 HA -0.07 0.00 0.31 -0.75 4.63 4.13 2jxwA20 ASP 74 HB2 -0.10 -0.02 -0.39 -0.04 2.71 2.15 2jxwA20 ASP 74 HB3 -0.08 0.02 0.13 -0.04 2.70 2.73 2jxwA20 ASP 75 H -0.05 0.05 0.06 -0.55 8.40 7.91 2jxwA20 ASP 75 HA -0.04 0.16 0.32 -0.75 4.63 4.31 2jxwA20 ASP 75 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 2jxwA20 ASP 75 HB3 -0.03 0.00 0.04 -0.04 2.70 2.68