============================================================================= 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 1.040 109.275 -0.138 -0.217 -99.200 -91.000 TRP6 7 1.020 108.627 -2.235 0.651 -99.200 -91.000 TYR 16 0.840 95.072 -3.406 10.884 -99.200 -91.000 HIS 17 0.900 97.232 3.644 5.677 -99.200 -91.000 TYR 18 0.840 98.455 -3.874 0.840 -99.200 -91.000 TYR 19 0.840 103.594 1.382 3.376 -99.200 -91.000 TYR 20 0.840 104.788 -6.542 -4.199 -99.200 -91.000 TRP 29 1.040 101.898 -7.009 7.166 -99.200 -91.000 TRP6 29 1.020 99.775 -6.338 6.384 -99.200 -91.000 PHE 35 1.000 104.962 4.683 0.557 -99.200 -91.000 TRP 48 1.040 126.220 -0.106 2.636 -99.200 -91.000 TRP6 48 1.020 127.995 -1.220 3.721 -99.200 -91.000 PHE 57 1.000 139.841 -8.778 -8.402 -99.200 -91.000 TYR 59 0.840 136.773 0.192 -3.558 -99.200 -91.000 TYR 60 0.840 129.984 -3.620 -3.523 -99.200 -91.000 TYR 61 0.840 134.530 3.593 3.722 -99.200 -91.000 TRP 70 1.040 137.632 -5.092 -0.653 -99.200 -91.000 TRP6 70 1.020 138.543 -4.595 -2.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA19 ASP 1 HA -0.03 -0.02 0.16 -0.75 4.63 3.99 2jxwA19 ASP 1 HB2 -0.05 -0.01 0.04 -0.04 2.71 2.65 2jxwA19 ASP 1 HB3 -0.05 -0.05 0.00 -0.04 2.70 2.56 2jxwA19 PRO 2 HA 0.08 -0.05 0.36 -0.51 4.44 4.32 2jxwA19 PRO 2 HB2 0.07 -0.01 0.05 -0.04 2.28 2.34 2jxwA19 PRO 2 HB3 0.11 0.00 0.06 -0.04 2.02 2.15 2jxwA19 PRO 2 HG2 0.04 -0.00 0.06 -0.04 2.03 2.08 2jxwA19 PRO 2 HG3 0.05 0.04 0.06 -0.04 2.03 2.13 2jxwA19 PRO 2 HD2 0.01 0.04 0.12 -0.04 3.68 3.81 2jxwA19 PRO 2 HD3 0.01 0.21 0.13 -0.04 3.65 3.96 2jxwA19 SER 3 H 0.10 0.03 0.18 -0.55 8.46 8.22 2jxwA19 SER 3 HA 0.07 0.25 0.77 -0.75 4.49 4.82 2jxwA19 SER 3 HB2 -0.05 0.16 0.04 -0.04 3.95 4.06 2jxwA19 SER 3 HB3 -0.08 -0.12 0.02 -0.04 3.93 3.71 2jxwA19 LYS 4 H 0.13 0.18 0.00 -0.55 8.42 8.18 2jxwA19 LYS 4 HA 0.48 0.13 0.67 -0.75 4.32 4.84 2jxwA19 LYS 4 HB2 0.11 0.03 0.08 -0.04 1.87 2.05 2jxwA19 LYS 4 HB3 0.10 0.02 0.09 -0.04 1.79 1.96 2jxwA19 LYS 4 HG2 0.04 -0.08 -0.01 -0.04 1.46 1.37 2jxwA19 LYS 4 HG3 0.13 0.13 -0.52 -0.04 1.46 1.16 2jxwA19 LYS 4 HD2 0.06 0.03 -0.04 -0.04 1.69 1.70 2jxwA19 LYS 4 HD3 0.02 -0.12 -0.03 -0.04 1.68 1.51 2jxwA19 LYS 4 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.87 2jxwA19 LYS 4 HE3 0.07 0.09 -0.17 -0.04 2.99 2.94 2jxwA19 GLY 5 H 0.46 0.11 -0.20 -0.55 8.43 8.25 2jxwA19 GLY 5 HA2 0.18 0.22 0.54 -0.51 4.01 4.43 2jxwA19 GLY 5 HA3 0.09 -0.00 0.38 -0.51 4.01 3.98 2jxwA19 ARG 6 H -0.04 0.11 0.11 -0.55 8.46 8.09 2jxwA19 ARG 6 HA 0.04 0.16 0.54 -0.75 4.34 4.32 2jxwA19 ARG 6 HB2 -0.13 -0.07 0.26 -0.04 1.90 1.91 2jxwA19 ARG 6 HB3 -0.11 -0.05 0.18 -0.04 1.80 1.77 2jxwA19 ARG 6 HG2 -0.04 0.02 0.06 -0.04 1.67 1.66 2jxwA19 ARG 6 HG3 -0.01 0.08 0.06 -0.04 1.67 1.76 2jxwA19 ARG 6 HD2 0.00 0.05 -0.01 -0.04 3.22 3.22 2jxwA19 ARG 6 HD3 -0.03 -0.08 0.09 -0.04 3.22 3.17 2jxwA19 TRP 7 H 0.31 0.40 0.43 -0.55 7.97 8.56 2jxwA19 TRP 7 HA 0.08 0.39 1.05 -0.75 4.62 5.38 2jxwA19 TRP 7 HB2 0.25 0.08 0.03 -0.04 3.23 3.55 2jxwA19 TRP 7 HB3 -0.12 -0.04 -0.06 -0.04 3.23 2.97 2jxwA19 TRP 7 HD1 0.03 0.12 -0.35 -0.04 7.22 6.98 2jxwA19 TRP 7 HE1 -0.03 0.05 -0.28 -0.04 10.20 9.90 2jxwA19 TRP 7 HE3 0.00 -0.10 -0.28 -0.04 7.59 7.18 2jxwA19 TRP 7 HZ2 -0.06 0.11 -0.03 -0.04 7.44 7.42 2jxwA19 TRP 7 HZ3 -0.07 0.11 -0.39 -0.04 7.13 6.75 2jxwA19 TRP 7 HH2 -0.08 0.03 -0.15 -0.04 7.19 6.95 2jxwA19 VAL 8 H 0.41 0.28 0.35 -0.55 8.24 8.72 2jxwA19 VAL 8 HA 0.31 0.18 1.01 -0.75 4.13 4.87 2jxwA19 VAL 8 HB 0.13 -0.04 0.06 -0.04 2.12 2.23 2jxwA19 VAL 8 HG13 0.07 0.02 -0.01 -0.04 0.97 1.00 2jxwA19 VAL 8 HG23 0.15 0.05 -0.13 -0.04 0.95 0.98 2jxwA19 GLU 9 H 0.33 0.16 0.16 -0.55 8.60 8.70 2jxwA19 GLU 9 HA -0.04 0.27 0.82 -0.75 4.29 4.59 2jxwA19 GLU 9 HB2 0.66 -0.03 0.01 -0.04 2.09 2.69 2jxwA19 GLU 9 HB3 0.24 -0.01 0.10 -0.04 1.99 2.27 2jxwA19 GLU 9 HG2 -0.21 0.07 -0.02 -0.04 2.34 2.13 2jxwA19 GLU 9 HG3 0.33 -0.03 -0.07 -0.04 2.34 2.52 2jxwA19 GLY 10 H -0.67 0.63 0.38 -0.55 8.43 8.22 2jxwA19 GLY 10 HA2 -0.23 0.14 0.89 -0.51 4.01 4.30 2jxwA19 GLY 10 HA3 -0.91 0.03 0.25 -0.51 4.01 2.87 2jxwA19 ILE 11 H -0.02 0.17 0.13 -0.55 8.25 7.99 2jxwA19 ILE 11 HA 0.04 0.14 0.73 -0.75 4.18 4.33 2jxwA19 ILE 11 HB 0.03 -0.00 0.09 -0.04 1.89 1.96 2jxwA19 ILE 11 HG12 -0.12 -0.04 -0.06 -0.04 1.49 1.22 2jxwA19 ILE 11 HG13 -0.08 0.03 -0.05 -0.04 1.21 1.07 2jxwA19 ILE 11 HG23 0.08 -0.00 -0.17 -0.04 0.93 0.80 2jxwA19 ILE 11 HD13 -0.52 0.02 -0.25 -0.04 0.88 0.08 2jxwA19 THR 12 H 0.29 0.38 0.14 -0.55 8.28 8.54 2jxwA19 THR 12 HA 0.14 0.19 0.87 -0.75 4.39 4.84 2jxwA19 THR 12 HB 0.15 -0.05 0.01 -0.04 4.32 4.38 2jxwA19 THR 12 HG23 -0.04 0.03 -0.09 -0.04 1.22 1.07 2jxwA19 SER 13 H 0.05 0.15 0.14 -0.55 8.46 8.26 2jxwA19 SER 13 HA 0.00 0.09 0.34 -0.75 4.49 4.16 2jxwA19 SER 13 HB2 -0.17 0.03 -0.22 -0.04 3.95 3.55 2jxwA19 SER 13 HB3 -0.07 -0.09 0.27 -0.04 3.93 4.01 2jxwA19 GLU 14 H 0.09 0.12 0.19 -0.55 8.60 8.46 2jxwA19 GLU 14 HA 0.09 0.09 0.40 -0.75 4.29 4.12 2jxwA19 GLU 14 HB2 0.21 -0.04 0.12 -0.04 2.09 2.34 2jxwA19 GLU 14 HB3 0.11 0.05 0.02 -0.04 1.99 2.13 2jxwA19 GLU 14 HG2 0.06 0.02 0.04 -0.04 2.34 2.43 2jxwA19 GLU 14 HG3 0.06 0.03 0.06 -0.04 2.34 2.45 2jxwA19 GLY 15 H 0.37 -0.00 -0.25 -0.55 8.43 8.00 2jxwA19 GLY 15 HA2 0.21 0.03 0.14 -0.51 4.01 3.88 2jxwA19 GLY 15 HA3 0.14 0.11 0.61 -0.51 4.01 4.36 2jxwA19 TYR 16 H 0.46 0.82 0.26 -0.55 8.29 9.28 2jxwA19 TYR 16 HA 0.13 0.13 0.79 -0.75 4.56 4.86 2jxwA19 TYR 16 HB2 0.18 -0.01 0.12 -0.04 3.06 3.32 2jxwA19 TYR 16 HB3 0.24 0.07 -0.00 -0.04 2.98 3.25 2jxwA19 TYR 16 HD2 -0.06 -0.11 -0.01 -0.04 7.15 6.93 2jxwA19 TYR 16 HE2 -0.07 -0.00 -0.01 -0.04 6.85 6.72 2jxwA19 HIS 17 H 0.20 0.20 0.17 -0.55 8.41 8.44 2jxwA19 HIS 17 HA -0.03 0.27 0.67 -0.75 4.63 4.78 2jxwA19 HIS 17 HB2 -0.11 -0.03 0.16 -0.04 3.26 3.24 2jxwA19 HIS 17 HB3 -0.29 -0.01 -0.02 -0.04 3.20 2.84 2jxwA19 HIS 17 HD2 0.04 -0.08 -0.38 -0.04 6.97 6.51 2jxwA19 HIS 17 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.71 2jxwA19 TYR 18 H -0.14 0.64 0.46 -0.55 8.29 8.70 2jxwA19 TYR 18 HA -0.43 0.20 0.98 -0.75 4.56 4.56 2jxwA19 TYR 18 HB2 -1.03 0.09 0.15 -0.04 3.06 2.23 2jxwA19 TYR 18 HB3 -0.39 -0.00 -0.00 -0.04 2.98 2.54 2jxwA19 TYR 18 HD2 -0.11 0.10 -0.18 -0.04 7.15 6.92 2jxwA19 TYR 18 HE2 -0.03 0.01 -0.27 -0.04 6.85 6.51 2jxwA19 TYR 19 H -0.23 0.48 0.25 -0.55 8.29 8.24 2jxwA19 TYR 19 HA -0.11 0.56 1.12 -0.75 4.56 5.37 2jxwA19 TYR 19 HB2 -0.37 -0.04 -0.05 -0.04 3.06 2.56 2jxwA19 TYR 19 HB3 0.01 -0.04 -0.03 -0.04 2.98 2.88 2jxwA19 TYR 19 HD2 -0.44 0.05 -0.40 -0.04 7.15 6.33 2jxwA19 TYR 19 HE2 -0.34 -0.04 -0.18 -0.04 6.85 6.25 2jxwA19 TYR 20 H 0.49 0.24 0.36 -0.55 8.29 8.83 2jxwA19 TYR 20 HA 0.20 0.28 1.13 -0.75 4.56 5.42 2jxwA19 TYR 20 HB2 0.13 0.02 -0.11 -0.04 3.06 3.06 2jxwA19 TYR 20 HB3 0.07 -0.03 0.05 -0.04 2.98 3.03 2jxwA19 TYR 20 HD2 -0.03 -0.07 -0.37 -0.04 7.15 6.65 2jxwA19 TYR 20 HE2 -0.05 -0.01 -0.26 -0.04 6.85 6.48 2jxwA19 ASP 21 H -1.04 0.79 0.38 -0.55 8.40 7.98 2jxwA19 ASP 21 HA -1.02 0.39 1.12 -0.75 4.63 4.36 2jxwA19 ASP 21 HB2 -2.15 0.09 0.05 -0.04 2.71 0.66 2jxwA19 ASP 21 HB3 -0.80 -0.13 0.19 -0.04 2.70 1.92 2jxwA19 LEU 22 H -0.31 0.36 0.24 -0.55 8.37 8.11 2jxwA19 LEU 22 HA 0.05 0.16 0.61 -0.75 4.35 4.42 2jxwA19 LEU 22 HB2 -0.00 0.06 0.01 -0.04 1.64 1.66 2jxwA19 LEU 22 HB3 0.10 0.03 0.03 -0.04 1.64 1.76 2jxwA19 LEU 22 HG -0.13 -0.10 0.16 -0.04 1.64 1.53 2jxwA19 LEU 22 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.85 2jxwA19 LEU 22 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2jxwA19 ILE 23 H -0.28 0.02 0.04 -0.55 8.25 7.49 2jxwA19 ILE 23 HA -0.10 0.12 0.42 -0.75 4.18 3.86 2jxwA19 ILE 23 HB -0.20 -0.06 0.08 -0.04 1.89 1.67 2jxwA19 ILE 23 HG12 -0.09 0.07 0.07 -0.04 1.49 1.50 2jxwA19 ILE 23 HG13 -0.16 -0.08 0.14 -0.04 1.21 1.07 2jxwA19 ILE 23 HG23 -0.09 0.03 -0.05 -0.04 0.93 0.79 2jxwA19 ILE 23 HD13 -0.16 0.01 0.09 -0.04 0.88 0.78 2jxwA19 SER 24 H -0.29 -0.13 -0.23 -0.55 8.46 7.26 2jxwA19 SER 24 HA -0.11 0.24 0.75 -0.75 4.49 4.61 2jxwA19 SER 24 HB2 -0.15 -0.02 -0.03 -0.04 3.95 3.70 2jxwA19 SER 24 HB3 -0.20 -0.08 -0.10 -0.04 3.93 3.50 2jxwA19 GLY 25 H -0.36 0.00 -0.13 -0.55 8.43 7.40 2jxwA19 GLY 25 HA2 -0.21 0.05 0.40 -0.51 4.01 3.74 2jxwA19 GLY 25 HA3 -0.06 0.15 0.68 -0.51 4.01 4.26 2jxwA19 ALA 26 H -0.81 0.26 0.31 -0.55 8.40 7.62 2jxwA19 ALA 26 HA -0.07 0.13 0.62 -0.75 4.34 4.27 2jxwA19 ALA 26 HB3 -0.08 0.05 -0.07 -0.04 1.41 1.27 2jxwA19 SER 27 H 0.02 0.17 0.20 -0.55 8.46 8.31 2jxwA19 SER 27 HA 0.15 0.19 1.10 -0.75 4.49 5.18 2jxwA19 SER 27 HB2 0.16 -0.02 0.04 -0.04 3.95 4.09 2jxwA19 SER 27 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.98 2jxwA19 GLN 28 H 0.02 0.90 0.49 -0.55 8.47 9.33 2jxwA19 GLN 28 HA -0.04 0.18 0.88 -0.75 4.36 4.62 2jxwA19 GLN 28 HB2 0.23 0.01 -0.14 -0.04 2.15 2.21 2jxwA19 GLN 28 HB3 -0.14 -0.00 0.00 -0.04 2.02 1.84 2jxwA19 GLN 28 HG2 -0.11 0.07 0.11 -0.04 2.40 2.43 2jxwA19 GLN 28 HG3 0.05 -0.05 0.19 -0.04 2.39 2.54 2jxwA19 GLN 28 HE21 -0.07 0.02 -0.01 -0.04 6.97 6.87 2jxwA19 GLN 28 HE22 0.10 0.01 -0.02 -0.04 7.69 7.73 2jxwA19 TRP 29 H 0.13 0.14 0.19 -0.55 7.97 7.89 2jxwA19 TRP 29 HA 0.04 0.23 0.93 -0.75 4.62 5.06 2jxwA19 TRP 29 HB2 0.04 -0.00 0.05 -0.04 3.23 3.27 2jxwA19 TRP 29 HB3 0.05 0.02 0.16 -0.04 3.23 3.43 2jxwA19 TRP 29 HD1 0.05 0.01 -0.09 -0.04 7.22 7.15 2jxwA19 TRP 29 HE1 0.03 0.01 -0.09 -0.04 10.20 10.10 2jxwA19 TRP 29 HE3 0.11 0.07 -0.03 -0.04 7.59 7.69 2jxwA19 TRP 29 HZ2 -0.05 -0.01 -0.05 -0.04 7.44 7.28 2jxwA19 TRP 29 HZ3 0.16 0.05 -0.15 -0.04 7.13 7.15 2jxwA19 TRP 29 HH2 -0.10 -0.03 -0.05 -0.04 7.19 6.96 2jxwA19 GLU 30 H 0.06 0.05 0.09 -0.55 8.60 8.25 2jxwA19 GLU 30 HA 0.08 0.20 0.93 -0.75 4.29 4.74 2jxwA19 GLU 30 HB2 0.04 -0.09 0.03 -0.04 2.09 2.03 2jxwA19 GLU 30 HB3 -0.02 0.09 -0.12 -0.04 1.99 1.90 2jxwA19 GLU 30 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 2jxwA19 GLU 30 HG3 0.06 0.08 0.07 -0.04 2.34 2.51 2jxwA19 LYS 31 H 0.04 0.15 0.09 -0.55 8.42 8.15 2jxwA19 LYS 31 HA -0.46 0.08 0.47 -0.75 4.32 3.65 2jxwA19 LYS 31 HB2 0.13 0.00 0.09 -0.04 1.87 2.04 2jxwA19 LYS 31 HB3 -0.04 0.03 0.11 -0.04 1.79 1.85 2jxwA19 LYS 31 HG2 -0.27 0.03 -0.05 -0.04 1.46 1.13 2jxwA19 LYS 31 HG3 -0.58 -0.02 -0.02 -0.04 1.46 0.80 2jxwA19 LYS 31 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 2jxwA19 LYS 31 HD3 0.11 -0.14 -0.02 -0.04 1.68 1.59 2jxwA19 LYS 31 HE2 0.18 -0.02 -0.03 -0.04 2.99 3.09 2jxwA19 LYS 31 HE3 0.22 0.02 -0.02 -0.04 2.99 3.17 2jxwA19 PRO 32 HA -0.19 0.13 0.28 -0.51 4.44 4.15 2jxwA19 PRO 32 HB2 -0.20 -0.05 -0.15 -0.04 2.28 1.84 2jxwA19 PRO 32 HB3 -0.20 0.08 0.08 -0.04 2.02 1.94 2jxwA19 PRO 32 HG2 -1.02 0.03 -0.04 -0.04 2.03 0.96 2jxwA19 PRO 32 HG3 -0.94 0.12 0.04 -0.04 2.03 1.21 2jxwA19 PRO 32 HD2 -0.74 0.00 0.08 -0.04 3.68 2.98 2jxwA19 PRO 32 HD3 -0.96 0.24 0.25 -0.04 3.65 3.13 2jxwA19 GLU 33 H -0.06 0.18 0.03 -0.55 8.60 8.20 2jxwA19 GLU 33 HA -0.03 0.18 0.57 -0.75 4.29 4.25 2jxwA19 GLU 33 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 2jxwA19 GLU 33 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 2jxwA19 GLU 33 HG2 -0.01 0.00 0.07 -0.04 2.34 2.36 2jxwA19 GLU 33 HG3 -0.02 0.03 0.05 -0.04 2.34 2.37 2jxwA19 GLY 34 H -0.05 0.14 -0.93 -0.55 8.43 7.05 2jxwA19 GLY 34 HA2 0.00 -0.02 0.21 -0.51 4.01 3.69 2jxwA19 GLY 34 HA3 0.01 0.18 0.50 -0.51 4.01 4.19 2jxwA19 PHE 35 H 0.06 0.10 0.00 -0.55 8.34 7.95 2jxwA19 PHE 35 HA -0.11 0.23 0.68 -0.75 4.62 4.66 2jxwA19 PHE 35 HB2 -0.41 0.01 0.01 -0.04 3.15 2.73 2jxwA19 PHE 35 HB3 -0.18 -0.11 0.13 -0.04 3.06 2.86 2jxwA19 PHE 35 HD2 -0.09 0.01 -0.03 -0.04 7.28 7.13 2jxwA19 PHE 35 HE2 0.15 0.09 -0.16 -0.04 7.38 7.42 2jxwA19 PHE 35 HZ 0.14 -0.12 -0.09 -0.04 7.32 7.20 2jxwA19 GLN 36 H -0.03 0.06 0.03 -0.55 8.47 7.97 2jxwA19 GLN 36 HA -0.21 0.23 0.53 -0.75 4.36 4.14 2jxwA19 GLN 36 HB2 -0.54 -0.04 -0.01 -0.04 2.15 1.51 2jxwA19 GLN 36 HB3 -0.24 -0.00 0.20 -0.04 2.02 1.93 2jxwA19 GLN 36 HG2 -0.40 0.12 0.11 -0.04 2.40 2.19 2jxwA19 GLN 36 HG3 -1.36 -0.01 -0.29 -0.04 2.39 0.68 2jxwA19 GLN 36 HE21 -0.16 -0.01 0.05 -0.04 6.97 6.80 2jxwA19 GLN 36 HE22 -0.12 -0.01 0.03 -0.04 7.69 7.56 2jxwA19 GLY 37 H -0.04 0.09 -0.10 -0.55 8.43 7.84 2jxwA19 GLY 37 HA2 -0.01 0.14 0.57 -0.51 4.01 4.20 2jxwA19 GLY 37 HA3 -0.00 0.04 0.29 -0.51 4.01 3.83 2jxwA19 ASP 38 H -0.02 0.34 0.11 -0.55 8.40 8.28 2jxwA19 ASP 38 HA -0.02 0.07 0.53 -0.75 4.63 4.46 2jxwA19 ASP 38 HB2 -0.02 -0.02 0.08 -0.04 2.71 2.71 2jxwA19 ASP 38 HB3 -0.03 0.04 0.03 -0.04 2.70 2.70 2jxwA19 LEU 39 H -0.01 0.37 -0.07 -0.55 8.37 8.11 2jxwA19 LEU 39 HA -0.01 0.11 0.56 -0.75 4.35 4.26 2jxwA19 LEU 39 HB2 -0.00 -0.04 -0.20 -0.04 1.64 1.36 2jxwA19 LEU 39 HB3 -0.00 0.03 0.14 -0.04 1.64 1.77 2jxwA19 LEU 39 HG -0.00 0.16 -0.18 -0.04 1.64 1.57 2jxwA19 LEU 39 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.82 2jxwA19 LEU 39 HD23 -0.00 0.00 0.05 -0.04 0.89 0.90 2jxwA19 LYS 40 H -0.01 0.10 -0.02 -0.55 8.42 7.93 2jxwA19 LYS 40 HA -0.01 -0.03 0.35 -0.75 4.32 3.88 2jxwA19 LYS 40 HB2 -0.00 -0.03 -0.29 -0.04 1.87 1.51 2jxwA19 LYS 40 HB3 -0.00 0.09 0.27 -0.04 1.79 2.11 2jxwA19 LYS 40 HG2 -0.00 -0.00 -0.01 -0.04 1.46 1.40 2jxwA19 LYS 40 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 2jxwA19 LYS 40 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2jxwA19 LYS 40 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 2jxwA19 LYS 40 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2jxwA19 LYS 40 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2jxwA19 LYS 41 H -0.01 0.13 -0.00 -0.55 8.42 7.99 2jxwA19 LYS 41 HA -0.01 0.16 0.83 -0.75 4.32 4.55 2jxwA19 LYS 41 HB2 -0.01 -0.01 -0.20 -0.04 1.87 1.61 2jxwA19 LYS 41 HB3 -0.01 0.02 0.15 -0.04 1.79 1.92 2jxwA19 LYS 41 HG2 -0.00 0.03 0.01 -0.04 1.46 1.45 2jxwA19 LYS 41 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.50 2jxwA19 LYS 41 HD2 -0.01 0.07 -0.12 -0.04 1.69 1.60 2jxwA19 LYS 41 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.57 2jxwA19 LYS 41 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 2jxwA19 LYS 41 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2jxwA19 THR 42 H -0.00 0.21 0.02 -0.55 8.28 7.96 2jxwA19 THR 42 HA -0.00 0.22 0.78 -0.75 4.39 4.63 2jxwA19 THR 42 HB -0.00 0.02 0.07 -0.04 4.32 4.37 2jxwA19 THR 42 HG23 -0.00 0.01 0.08 -0.04 1.22 1.27 2jxwA19 ALA 43 H -0.00 0.06 -0.35 -0.55 8.40 7.56 2jxwA19 ALA 43 HA -0.00 0.12 0.75 -0.75 4.34 4.45 2jxwA19 ALA 43 HB3 -0.00 0.03 0.01 -0.04 1.41 1.40 2jxwA19 VAL 44 H -0.00 0.14 0.17 -0.55 8.24 7.99 2jxwA19 VAL 44 HA 0.01 0.19 0.75 -0.75 4.13 4.32 2jxwA19 VAL 44 HB 0.01 0.07 0.04 -0.04 2.12 2.19 2jxwA19 VAL 44 HG13 0.00 0.03 0.03 -0.04 0.97 0.99 2jxwA19 VAL 44 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.91 2jxwA19 LYS 45 H 0.02 0.20 0.10 -0.55 8.42 8.19 2jxwA19 LYS 45 HA 0.03 0.17 0.69 -0.75 4.32 4.45 2jxwA19 LYS 45 HB2 0.03 0.04 0.12 -0.04 1.87 2.02 2jxwA19 LYS 45 HB3 0.05 0.01 0.23 -0.04 1.79 2.03 2jxwA19 LYS 45 HG2 0.06 0.05 0.12 -0.04 1.46 1.64 2jxwA19 LYS 45 HG3 0.04 -0.05 0.09 -0.04 1.46 1.50 2jxwA19 LYS 45 HD2 0.02 0.02 -0.10 -0.04 1.69 1.59 2jxwA19 LYS 45 HD3 0.03 0.07 -0.03 -0.04 1.68 1.71 2jxwA19 LYS 45 HE2 0.01 0.08 -0.41 -0.04 2.99 2.63 2jxwA19 LYS 45 HE3 0.04 -0.04 -0.08 -0.04 2.99 2.86 2jxwA19 THR 46 H 0.02 0.19 -0.69 -0.55 8.28 7.25 2jxwA19 THR 46 HA 0.09 0.13 0.84 -0.75 4.39 4.70 2jxwA19 THR 46 HB 0.06 0.12 0.08 -0.04 4.32 4.54 2jxwA19 THR 46 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.00 2jxwA19 VAL 47 H 0.06 0.17 0.02 -0.55 8.24 7.94 2jxwA19 VAL 47 HA -0.08 0.15 0.59 -0.75 4.13 4.03 2jxwA19 VAL 47 HB -0.12 0.08 0.09 -0.04 2.12 2.13 2jxwA19 VAL 47 HG13 -0.43 0.02 0.02 -0.04 0.97 0.53 2jxwA19 VAL 47 HG23 -0.32 -0.03 0.13 -0.04 0.95 0.69 2jxwA19 TRP 48 H 0.22 0.01 0.00 -0.55 7.97 7.66 2jxwA19 TRP 48 HA -0.02 0.34 0.80 -0.75 4.62 4.99 2jxwA19 TRP 48 HB2 -0.05 -0.00 0.06 -0.04 3.23 3.20 2jxwA19 TRP 48 HB3 -0.01 0.03 -0.01 -0.04 3.23 3.19 2jxwA19 TRP 48 HD1 -0.04 -0.02 0.05 -0.04 7.22 7.17 2jxwA19 TRP 48 HE1 -0.04 0.04 -0.03 -0.04 10.20 10.14 2jxwA19 TRP 48 HE3 0.01 0.03 -0.34 -0.04 7.59 7.25 2jxwA19 TRP 48 HZ2 -0.03 0.04 -0.03 -0.04 7.44 7.38 2jxwA19 TRP 48 HZ3 0.00 0.08 -0.18 -0.04 7.13 6.99 2jxwA19 TRP 48 HH2 -0.02 0.03 -0.06 -0.04 7.19 7.09 2jxwA19 VAL 49 H 0.24 0.44 0.37 -0.55 8.24 8.75 2jxwA19 VAL 49 HA 0.10 0.18 0.93 -0.75 4.13 4.59 2jxwA19 VAL 49 HB 0.09 0.06 -0.05 -0.04 2.12 2.18 2jxwA19 VAL 49 HG13 0.16 0.01 0.02 -0.04 0.97 1.11 2jxwA19 VAL 49 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 2jxwA19 GLU 50 H 0.04 0.17 0.15 -0.55 8.60 8.41 2jxwA19 GLU 50 HA -0.10 0.21 0.85 -0.75 4.29 4.50 2jxwA19 GLU 50 HB2 0.16 -0.01 0.02 -0.04 2.09 2.22 2jxwA19 GLU 50 HB3 0.00 -0.02 0.15 -0.04 1.99 2.07 2jxwA19 GLU 50 HG2 -0.23 0.13 -0.10 -0.04 2.34 2.09 2jxwA19 GLU 50 HG3 0.13 -0.01 -0.05 -0.04 2.34 2.36 2jxwA19 GLY 51 H -0.82 0.86 0.44 -0.55 8.43 8.36 2jxwA19 GLY 51 HA2 -0.33 0.16 0.96 -0.51 4.01 4.29 2jxwA19 GLY 51 HA3 -1.32 0.02 0.31 -0.51 4.01 2.52 2jxwA19 LEU 52 H -0.02 0.16 0.19 -0.55 8.37 8.15 2jxwA19 LEU 52 HA -0.01 0.17 0.91 -0.75 4.35 4.67 2jxwA19 LEU 52 HB2 -0.02 0.02 -0.02 -0.04 1.64 1.57 2jxwA19 LEU 52 HB3 0.03 -0.01 0.09 -0.04 1.64 1.70 2jxwA19 LEU 52 HG 0.04 0.05 -0.12 -0.04 1.64 1.57 2jxwA19 LEU 52 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 2jxwA19 LEU 52 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2jxwA19 SER 53 H 0.16 0.24 0.18 -0.55 8.46 8.50 2jxwA19 SER 53 HA 0.21 0.14 0.95 -0.75 4.49 5.03 2jxwA19 SER 53 HB2 0.50 -0.02 -0.05 -0.04 3.95 4.34 2jxwA19 SER 53 HB3 0.62 0.15 0.16 -0.04 3.93 4.83 2jxwA19 GLU 54 H 0.15 0.13 0.15 -0.55 8.60 8.49 2jxwA19 GLU 54 HA 0.03 0.00 0.38 -0.75 4.29 3.95 2jxwA19 GLU 54 HB2 0.09 0.01 0.16 -0.04 2.09 2.31 2jxwA19 GLU 54 HB3 0.09 0.07 -0.06 -0.04 1.99 2.05 2jxwA19 GLU 54 HG2 0.04 0.01 0.08 -0.04 2.34 2.42 2jxwA19 GLU 54 HG3 0.04 0.04 0.05 -0.04 2.34 2.42 2jxwA19 ASP 55 H -0.05 0.11 0.17 -0.55 8.40 8.08 2jxwA19 ASP 55 HA -0.16 0.01 0.33 -0.75 4.63 4.05 2jxwA19 ASP 55 HB2 0.05 0.18 -0.33 -0.04 2.71 2.57 2jxwA19 ASP 55 HB3 -0.49 0.04 0.15 -0.04 2.70 2.37 2jxwA19 GLY 56 H -0.19 0.05 -0.33 -0.55 8.43 7.42 2jxwA19 GLY 56 HA2 -0.13 -0.04 0.29 -0.51 4.01 3.62 2jxwA19 GLY 56 HA3 -0.23 0.06 0.50 -0.51 4.01 3.83 2jxwA19 PHE 57 H 0.03 0.43 0.06 -0.55 8.34 8.30 2jxwA19 PHE 57 HA 0.13 0.18 0.92 -0.75 4.62 5.09 2jxwA19 PHE 57 HB2 0.39 -0.07 0.04 -0.04 3.15 3.46 2jxwA19 PHE 57 HB3 0.49 0.02 -0.05 -0.04 3.06 3.48 2jxwA19 PHE 57 HD2 0.12 0.02 -0.04 -0.04 7.28 7.35 2jxwA19 PHE 57 HE2 0.04 -0.06 -0.05 -0.04 7.38 7.26 2jxwA19 PHE 57 HZ 0.02 -0.06 -0.03 -0.04 7.32 7.22 2jxwA19 THR 58 H 0.12 0.19 0.08 -0.55 8.28 8.12 2jxwA19 THR 58 HA -0.18 0.25 0.78 -0.75 4.39 4.48 2jxwA19 THR 58 HB -0.21 -0.01 0.08 -0.04 4.32 4.13 2jxwA19 THR 58 HG23 -0.24 -0.01 -0.04 -0.04 1.22 0.90 2jxwA19 TYR 59 H -0.59 0.53 0.34 -0.55 8.29 8.02 2jxwA19 TYR 59 HA -1.06 0.18 1.04 -0.75 4.56 3.97 2jxwA19 TYR 59 HB2 -2.21 0.04 0.04 -0.04 3.06 0.88 2jxwA19 TYR 59 HB3 -2.84 0.02 -0.08 -0.04 2.98 0.04 2jxwA19 TYR 59 HD2 -0.36 0.08 -0.30 -0.04 7.15 6.53 2jxwA19 TYR 59 HE2 -0.08 0.07 -0.18 -0.04 6.85 6.62 2jxwA19 TYR 60 H -0.32 0.69 0.42 -0.55 8.29 8.52 2jxwA19 TYR 60 HA -0.10 0.46 1.18 -0.75 4.56 5.35 2jxwA19 TYR 60 HB2 -0.01 -0.09 0.07 -0.04 3.06 2.98 2jxwA19 TYR 60 HB3 0.10 -0.00 0.02 -0.04 2.98 3.06 2jxwA19 TYR 60 HD2 -0.10 -0.08 -0.13 -0.04 7.15 6.81 2jxwA19 TYR 60 HE2 -0.08 0.01 -0.12 -0.04 6.85 6.63 2jxwA19 TYR 61 H 0.34 0.42 0.38 -0.55 8.29 8.88 2jxwA19 TYR 61 HA 0.24 0.20 1.05 -0.75 4.56 5.30 2jxwA19 TYR 61 HB2 0.18 0.01 -0.11 -0.04 3.06 3.10 2jxwA19 TYR 61 HB3 0.10 0.01 0.03 -0.04 2.98 3.08 2jxwA19 TYR 61 HD2 0.06 -0.05 -0.31 -0.04 7.15 6.82 2jxwA19 TYR 61 HE2 0.01 0.02 -0.30 -0.04 6.85 6.55 2jxwA19 ASN 62 H -0.91 0.43 0.20 -0.55 8.53 7.71 2jxwA19 ASN 62 HA -0.90 0.23 0.95 -0.75 4.76 4.29 2jxwA19 ASN 62 HB2 -2.06 0.11 0.01 -0.04 2.88 0.90 2jxwA19 ASN 62 HB3 -0.74 -0.15 0.20 -0.04 2.79 2.05 2jxwA19 ASN 62 HD21 -2.84 0.09 -0.04 -0.04 7.03 4.20 2jxwA19 ASN 62 HD22 -0.90 0.03 0.02 -0.04 7.74 6.85 2jxwA19 THR 63 H -0.47 0.30 0.18 -0.55 8.28 7.74 2jxwA19 THR 63 HA -0.17 0.18 0.64 -0.75 4.39 4.29 2jxwA19 THR 63 HB -0.05 0.04 0.06 -0.04 4.32 4.33 2jxwA19 THR 63 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.19 2jxwA19 GLU 64 H -0.36 -0.02 0.03 -0.55 8.60 7.70 2jxwA19 GLU 64 HA -0.13 0.14 0.40 -0.75 4.29 3.94 2jxwA19 GLU 64 HB2 -0.20 -0.01 0.13 -0.04 2.09 1.96 2jxwA19 GLU 64 HB3 -0.25 -0.12 0.11 -0.04 1.99 1.70 2jxwA19 GLU 64 HG2 -0.09 0.05 -0.18 -0.04 2.34 2.08 2jxwA19 GLU 64 HG3 -0.09 0.03 0.03 -0.04 2.34 2.27 2jxwA19 THR 65 H -0.28 -0.07 -0.11 -0.55 8.28 7.27 2jxwA19 THR 65 HA -0.08 0.22 0.66 -0.75 4.39 4.44 2jxwA19 THR 65 HB -0.08 0.01 0.00 -0.04 4.32 4.21 2jxwA19 THR 65 HG23 -0.18 -0.05 -0.01 -0.04 1.22 0.94 2jxwA19 GLY 66 H -0.34 -0.15 -0.25 -0.55 8.43 7.15 2jxwA19 GLY 66 HA2 -0.28 0.25 0.36 -0.51 4.01 3.83 2jxwA19 GLY 66 HA3 0.00 0.17 0.67 -0.51 4.01 4.34 2jxwA19 GLU 67 H -0.40 0.03 0.17 -0.55 8.60 7.86 2jxwA19 GLU 67 HA 0.16 0.21 0.93 -0.75 4.29 4.83 2jxwA19 GLU 67 HB2 0.02 0.04 -0.21 -0.04 2.09 1.90 2jxwA19 GLU 67 HB3 0.05 -0.07 -0.00 -0.04 1.99 1.92 2jxwA19 GLU 67 HG2 0.16 0.18 -0.07 -0.04 2.34 2.58 2jxwA19 GLU 67 HG3 0.11 0.03 0.06 -0.04 2.34 2.49 2jxwA19 SER 68 H 0.29 0.17 0.16 -0.55 8.46 8.54 2jxwA19 SER 68 HA 0.47 0.10 0.86 -0.75 4.49 5.17 2jxwA19 SER 68 HB2 0.39 0.00 -0.03 -0.04 3.95 4.28 2jxwA19 SER 68 HB3 0.35 0.04 0.04 -0.04 3.93 4.32 2jxwA19 ARG 69 H 0.27 0.96 0.49 -0.55 8.46 9.64 2jxwA19 ARG 69 HA 0.32 0.15 0.87 -0.75 4.34 4.93 2jxwA19 ARG 69 HB2 0.31 0.05 -0.21 -0.04 1.90 2.02 2jxwA19 ARG 69 HB3 0.23 -0.01 0.02 -0.04 1.80 2.00 2jxwA19 ARG 69 HG2 0.10 -0.24 -0.19 -0.04 1.67 1.29 2jxwA19 ARG 69 HG3 0.18 -0.01 0.05 -0.04 1.67 1.84 2jxwA19 ARG 69 HD2 0.12 -0.01 -0.16 -0.04 3.22 3.13 2jxwA19 ARG 69 HD3 -0.08 0.09 -0.57 -0.04 3.22 2.62 2jxwA19 TRP 70 H 0.39 0.20 0.13 -0.55 7.97 8.14 2jxwA19 TRP 70 HA 0.11 0.21 0.98 -0.75 4.62 5.17 2jxwA19 TRP 70 HB2 0.03 0.00 0.05 -0.04 3.23 3.27 2jxwA19 TRP 70 HB3 0.02 0.07 0.17 -0.04 3.23 3.44 2jxwA19 TRP 70 HD1 0.08 -0.04 -0.35 -0.04 7.22 6.87 2jxwA19 TRP 70 HE1 -0.01 -0.01 -0.14 -0.04 10.20 9.99 2jxwA19 TRP 70 HE3 0.01 0.03 -0.10 -0.04 7.59 7.49 2jxwA19 TRP 70 HZ2 -0.33 -0.01 -0.07 -0.04 7.44 6.98 2jxwA19 TRP 70 HZ3 0.16 0.03 -0.12 -0.04 7.13 7.15 2jxwA19 TRP 70 HH2 -0.07 -0.04 -0.06 -0.04 7.19 6.98 2jxwA19 GLU 71 H 0.20 -0.01 -0.01 -0.55 8.60 8.24 2jxwA19 GLU 71 HA 0.14 0.23 0.78 -0.75 4.29 4.69 2jxwA19 GLU 71 HB2 0.10 -0.05 0.02 -0.04 2.09 2.12 2jxwA19 GLU 71 HB3 0.06 0.06 0.19 -0.04 1.99 2.26 2jxwA19 GLU 71 HG2 0.08 0.03 0.03 -0.04 2.34 2.43 2jxwA19 GLU 71 HG3 0.15 0.13 -0.45 -0.04 2.34 2.13 2jxwA19 LYS 72 H 0.19 -0.07 -0.10 -0.55 8.42 7.89 2jxwA19 LYS 72 HA -0.35 -0.00 0.32 -0.75 4.32 3.53 2jxwA19 LYS 72 HB2 -0.06 -0.07 -0.28 -0.04 1.87 1.42 2jxwA19 LYS 72 HB3 -0.12 0.19 0.19 -0.04 1.79 2.01 2jxwA19 LYS 72 HG2 -0.36 0.17 -0.02 -0.04 1.46 1.21 2jxwA19 LYS 72 HG3 -0.57 -0.08 0.02 -0.04 1.46 0.78 2jxwA19 LYS 72 HD2 -0.22 -0.05 -0.03 -0.04 1.69 1.35 2jxwA19 LYS 72 HD3 -0.11 -0.01 -0.05 -0.04 1.68 1.46 2jxwA19 LYS 72 HE2 -0.10 -0.03 -0.02 -0.04 2.99 2.79 2jxwA19 LYS 72 HE3 -0.17 0.13 -0.03 -0.04 2.99 2.87 2jxwA19 PRO 73 HA -0.32 0.02 0.40 -0.51 4.44 4.04 2jxwA19 PRO 73 HB2 -0.69 0.10 -0.06 -0.04 2.28 1.58 2jxwA19 PRO 73 HB3 -1.76 -0.03 0.04 -0.04 2.02 0.23 2jxwA19 PRO 73 HG2 -0.87 0.08 0.02 -0.04 2.03 1.23 2jxwA19 PRO 73 HG3 -2.27 -0.02 0.01 -0.04 2.03 -0.29 2jxwA19 PRO 73 HD2 -0.74 0.13 0.16 -0.04 3.68 3.19 2jxwA19 PRO 73 HD3 -0.85 0.05 0.09 -0.04 3.65 2.90 2jxwA19 ASP 74 H -0.10 0.10 0.17 -0.55 8.40 8.02 2jxwA19 ASP 74 HA -0.10 0.25 0.85 -0.75 4.63 4.87 2jxwA19 ASP 74 HB2 -0.03 -0.04 0.03 -0.04 2.71 2.63 2jxwA19 ASP 74 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.64 2jxwA19 ASP 75 H -0.03 0.26 0.05 -0.55 8.40 8.13 2jxwA19 ASP 75 HA 0.02 0.23 0.72 -0.75 4.63 4.84 2jxwA19 ASP 75 HB2 -0.01 0.03 -0.14 -0.04 2.71 2.55 2jxwA19 ASP 75 HB3 0.01 0.03 0.06 -0.04 2.70 2.76