============================================================================= 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 1.040 105.883 -2.489 0.846 -99.200 -91.000 TRP6 7 1.020 103.629 -2.286 0.174 -99.200 -91.000 TYR 16 0.840 95.110 12.852 3.905 -99.200 -91.000 HIS 17 0.900 103.593 11.002 4.682 -99.200 -91.000 TYR 18 0.840 100.769 7.416 -2.991 -99.200 -91.000 TYR 19 0.840 104.004 4.005 3.086 -99.200 -91.000 TYR 20 0.840 102.421 0.261 -7.187 -99.200 -91.000 TRP 29 1.040 95.230 4.169 1.061 -99.200 -91.000 TRP6 29 1.020 95.653 6.450 0.627 -99.200 -91.000 PHE 35 1.000 108.717 2.573 2.951 -99.200 -91.000 TRP 48 1.040 129.232 -1.318 3.431 -99.200 -91.000 TRP6 48 1.020 128.055 -0.434 1.587 -99.200 -91.000 PHE 57 1.000 138.690 8.262 -10.367 -99.200 -91.000 TYR 59 0.840 134.611 -1.115 -7.381 -99.200 -91.000 TYR 60 0.840 134.775 2.283 -0.317 -99.200 -91.000 TYR 61 0.840 127.663 -5.092 -4.753 -99.200 -91.000 TRP 70 1.040 130.828 4.943 -7.867 -99.200 -91.000 TRP6 70 1.020 132.897 4.292 -8.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA2 ASP 1 HA -0.01 -0.06 0.18 -0.75 4.63 3.98 2jxwA2 ASP 1 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.69 2jxwA2 ASP 1 HB3 -0.01 -0.00 -0.03 -0.04 2.70 2.61 2jxwA2 PRO 2 HA -0.05 -0.09 0.36 -0.51 4.44 4.15 2jxwA2 PRO 2 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 2jxwA2 PRO 2 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 2jxwA2 PRO 2 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 2jxwA2 PRO 2 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 2jxwA2 PRO 2 HD2 0.00 0.16 0.14 -0.04 3.68 3.94 2jxwA2 PRO 2 HD3 -0.01 0.06 0.15 -0.04 3.65 3.81 2jxwA2 SER 3 H -0.09 -0.02 0.16 -0.55 8.46 7.96 2jxwA2 SER 3 HA -0.02 0.28 0.88 -0.75 4.49 4.87 2jxwA2 SER 3 HB2 -0.06 0.16 -0.02 -0.04 3.95 3.99 2jxwA2 SER 3 HB3 -0.11 -0.15 -0.02 -0.04 3.93 3.61 2jxwA2 LYS 4 H -0.00 0.27 0.15 -0.55 8.42 8.28 2jxwA2 LYS 4 HA 0.10 0.09 0.79 -0.75 4.32 4.55 2jxwA2 LYS 4 HB2 0.12 0.06 -0.20 -0.04 1.87 1.81 2jxwA2 LYS 4 HB3 0.11 0.03 0.05 -0.04 1.79 1.93 2jxwA2 LYS 4 HG2 0.57 -0.01 0.05 -0.04 1.46 2.02 2jxwA2 LYS 4 HG3 0.19 0.02 -0.03 -0.04 1.46 1.59 2jxwA2 LYS 4 HD2 0.20 0.04 -0.40 -0.04 1.69 1.49 2jxwA2 LYS 4 HD3 0.32 -0.04 -0.08 -0.04 1.68 1.84 2jxwA2 LYS 4 HE2 0.09 0.04 -0.05 -0.04 2.99 3.02 2jxwA2 LYS 4 HE3 0.08 -0.05 -0.02 -0.04 2.99 2.96 2jxwA2 GLY 5 H 0.10 0.17 -0.07 -0.55 8.43 8.08 2jxwA2 GLY 5 HA2 0.18 0.05 0.36 -0.51 4.01 4.09 2jxwA2 GLY 5 HA3 0.04 0.20 0.72 -0.51 4.01 4.46 2jxwA2 ARG 6 H -0.12 0.14 -0.03 -0.55 8.46 7.90 2jxwA2 ARG 6 HA 0.01 0.16 0.56 -0.75 4.34 4.32 2jxwA2 ARG 6 HB2 -0.15 -0.11 0.21 -0.04 1.90 1.81 2jxwA2 ARG 6 HB3 -0.07 0.02 0.12 -0.04 1.80 1.83 2jxwA2 ARG 6 HG2 -0.04 0.03 0.04 -0.04 1.67 1.66 2jxwA2 ARG 6 HG3 -0.02 0.08 0.04 -0.04 1.67 1.73 2jxwA2 ARG 6 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 2jxwA2 ARG 6 HD3 -0.06 -0.06 0.04 -0.04 3.22 3.10 2jxwA2 TRP 7 H 0.28 0.38 0.39 -0.55 7.97 8.47 2jxwA2 TRP 7 HA 0.11 0.30 1.02 -0.75 4.62 5.29 2jxwA2 TRP 7 HB2 0.46 0.05 0.07 -0.04 3.23 3.77 2jxwA2 TRP 7 HB3 0.15 -0.01 -0.02 -0.04 3.23 3.30 2jxwA2 TRP 7 HD1 0.08 0.16 -0.10 -0.04 7.22 7.32 2jxwA2 TRP 7 HE1 -0.01 -0.05 -0.01 -0.04 10.20 10.10 2jxwA2 TRP 7 HE3 0.04 -0.03 -0.24 -0.04 7.59 7.32 2jxwA2 TRP 7 HZ2 -0.03 0.04 -0.02 -0.04 7.44 7.40 2jxwA2 TRP 7 HZ3 -0.03 0.04 -0.31 -0.04 7.13 6.79 2jxwA2 TRP 7 HH2 -0.04 0.06 -0.10 -0.04 7.19 7.08 2jxwA2 VAL 8 H 0.54 0.31 0.33 -0.55 8.24 8.86 2jxwA2 VAL 8 HA 0.32 0.18 0.97 -0.75 4.13 4.84 2jxwA2 VAL 8 HB 0.21 -0.07 0.06 -0.04 2.12 2.28 2jxwA2 VAL 8 HG13 0.09 0.02 -0.02 -0.04 0.97 1.02 2jxwA2 VAL 8 HG23 0.20 0.06 -0.19 -0.04 0.95 0.99 2jxwA2 GLU 9 H 0.32 0.17 0.15 -0.55 8.60 8.69 2jxwA2 GLU 9 HA 0.09 0.20 0.81 -0.75 4.29 4.63 2jxwA2 GLU 9 HB2 0.63 -0.02 0.02 -0.04 2.09 2.69 2jxwA2 GLU 9 HB3 0.23 -0.01 0.12 -0.04 1.99 2.29 2jxwA2 GLU 9 HG2 -0.04 -0.01 -0.25 -0.04 2.34 1.99 2jxwA2 GLU 9 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.30 2jxwA2 GLY 10 H -0.66 0.65 0.39 -0.55 8.43 8.27 2jxwA2 GLY 10 HA2 -0.28 0.13 0.92 -0.51 4.01 4.27 2jxwA2 GLY 10 HA3 -1.10 0.02 0.27 -0.51 4.01 2.69 2jxwA2 ILE 11 H -0.06 0.15 0.19 -0.55 8.25 7.97 2jxwA2 ILE 11 HA -0.12 0.29 1.02 -0.75 4.18 4.61 2jxwA2 ILE 11 HB -0.03 -0.03 0.06 -0.04 1.89 1.84 2jxwA2 ILE 11 HG12 -0.15 -0.06 -0.07 -0.04 1.49 1.17 2jxwA2 ILE 11 HG13 -0.11 0.01 -0.03 -0.04 1.21 1.03 2jxwA2 ILE 11 HG23 -0.07 0.03 -0.05 -0.04 0.93 0.80 2jxwA2 ILE 11 HD13 -0.50 0.04 -0.14 -0.04 0.88 0.24 2jxwA2 THR 12 H 0.13 0.53 0.36 -0.55 8.28 8.74 2jxwA2 THR 12 HA 0.12 0.17 0.94 -0.75 4.39 4.87 2jxwA2 THR 12 HB 0.31 0.04 0.06 -0.04 4.32 4.69 2jxwA2 THR 12 HG23 0.05 0.01 -0.08 -0.04 1.22 1.15 2jxwA2 SER 13 H 0.10 0.12 0.15 -0.55 8.46 8.28 2jxwA2 SER 13 HA 0.01 0.05 0.35 -0.75 4.49 4.15 2jxwA2 SER 13 HB2 0.07 0.00 0.17 -0.04 3.95 4.15 2jxwA2 SER 13 HB3 0.07 0.04 -0.04 -0.04 3.93 3.96 2jxwA2 GLU 14 H -0.05 0.13 0.12 -0.55 8.60 8.26 2jxwA2 GLU 14 HA -0.11 0.01 0.42 -0.75 4.29 3.86 2jxwA2 GLU 14 HB2 -0.06 -0.03 -0.37 -0.04 2.09 1.59 2jxwA2 GLU 14 HB3 -0.96 0.05 0.19 -0.04 1.99 1.22 2jxwA2 GLU 14 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.27 2jxwA2 GLU 14 HG3 0.08 -0.00 -0.02 -0.04 2.34 2.35 2jxwA2 GLY 15 H -0.47 0.44 -0.33 -0.55 8.43 7.52 2jxwA2 GLY 15 HA2 -0.07 0.02 0.25 -0.51 4.01 3.70 2jxwA2 GLY 15 HA3 -0.16 0.15 0.83 -0.51 4.01 4.32 2jxwA2 TYR 16 H -0.03 0.29 0.20 -0.55 8.29 8.19 2jxwA2 TYR 16 HA 0.21 0.21 0.96 -0.75 4.56 5.19 2jxwA2 TYR 16 HB2 0.32 -0.05 0.03 -0.04 3.06 3.31 2jxwA2 TYR 16 HB3 0.32 0.05 0.05 -0.04 2.98 3.35 2jxwA2 TYR 16 HD2 0.10 0.03 -0.04 -0.04 7.15 7.19 2jxwA2 TYR 16 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.76 2jxwA2 HIS 17 H 0.38 0.20 0.17 -0.55 8.41 8.62 2jxwA2 HIS 17 HA -0.06 0.31 1.12 -0.75 4.63 5.25 2jxwA2 HIS 17 HB2 -0.05 -0.02 0.16 -0.04 3.26 3.30 2jxwA2 HIS 17 HB3 -0.31 0.01 -0.00 -0.04 3.20 2.86 2jxwA2 HIS 17 HD2 0.03 -0.02 -0.05 -0.04 6.97 6.89 2jxwA2 HIS 17 HE1 0.02 0.01 -0.12 -0.04 7.75 7.62 2jxwA2 TYR 18 H -0.26 0.61 0.30 -0.55 8.29 8.38 2jxwA2 TYR 18 HA -0.61 0.19 0.99 -0.75 4.56 4.38 2jxwA2 TYR 18 HB2 -1.18 0.12 0.13 -0.04 3.06 2.08 2jxwA2 TYR 18 HB3 -0.91 -0.06 -0.07 -0.04 2.98 1.91 2jxwA2 TYR 18 HD2 -0.22 0.05 -0.29 -0.04 7.15 6.65 2jxwA2 TYR 18 HE2 -0.08 0.07 -0.25 -0.04 6.85 6.55 2jxwA2 TYR 19 H -0.27 0.55 0.24 -0.55 8.29 8.25 2jxwA2 TYR 19 HA -0.14 0.50 1.13 -0.75 4.56 5.30 2jxwA2 TYR 19 HB2 -0.36 -0.06 -0.07 -0.04 3.06 2.53 2jxwA2 TYR 19 HB3 -0.07 -0.04 0.00 -0.04 2.98 2.83 2jxwA2 TYR 19 HD2 -0.36 0.01 -0.39 -0.04 7.15 6.37 2jxwA2 TYR 19 HE2 -0.29 -0.05 -0.17 -0.04 6.85 6.30 2jxwA2 TYR 20 H 0.47 0.38 0.35 -0.55 8.29 8.94 2jxwA2 TYR 20 HA 0.26 0.15 0.98 -0.75 4.56 5.19 2jxwA2 TYR 20 HB2 0.16 0.04 -0.13 -0.04 3.06 3.09 2jxwA2 TYR 20 HB3 0.12 -0.00 0.01 -0.04 2.98 3.06 2jxwA2 TYR 20 HD2 0.04 -0.05 -0.29 -0.04 7.15 6.81 2jxwA2 TYR 20 HE2 -0.01 0.01 -0.22 -0.04 6.85 6.58 2jxwA2 ASP 21 H -0.83 0.35 0.07 -0.55 8.40 7.44 2jxwA2 ASP 21 HA -0.83 0.32 1.05 -0.75 4.63 4.41 2jxwA2 ASP 21 HB2 -1.22 0.20 0.14 -0.04 2.71 1.79 2jxwA2 ASP 21 HB3 -0.65 -0.33 0.22 -0.04 2.70 1.90 2jxwA2 LEU 22 H -0.28 0.40 0.22 -0.55 8.37 8.16 2jxwA2 LEU 22 HA 0.05 0.17 0.58 -0.75 4.35 4.40 2jxwA2 LEU 22 HB2 0.03 0.06 -0.01 -0.04 1.64 1.67 2jxwA2 LEU 22 HB3 0.14 0.02 -0.00 -0.04 1.64 1.76 2jxwA2 LEU 22 HG -0.11 -0.11 0.14 -0.04 1.64 1.51 2jxwA2 LEU 22 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2jxwA2 LEU 22 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 2jxwA2 ILE 23 H -0.26 0.04 0.03 -0.55 8.25 7.50 2jxwA2 ILE 23 HA -0.10 0.13 0.38 -0.75 4.18 3.84 2jxwA2 ILE 23 HB -0.22 -0.10 0.05 -0.04 1.89 1.58 2jxwA2 ILE 23 HG12 -0.11 0.09 0.02 -0.04 1.49 1.45 2jxwA2 ILE 23 HG13 -0.17 -0.04 0.11 -0.04 1.21 1.07 2jxwA2 ILE 23 HG23 -0.09 0.03 -0.04 -0.04 0.93 0.80 2jxwA2 ILE 23 HD13 -0.25 0.03 -0.09 -0.04 0.88 0.53 2jxwA2 SER 24 H -0.26 -0.11 -0.20 -0.55 8.46 7.34 2jxwA2 SER 24 HA -0.09 0.28 0.78 -0.75 4.49 4.71 2jxwA2 SER 24 HB2 -0.14 -0.17 0.09 -0.04 3.95 3.69 2jxwA2 SER 24 HB3 -0.14 -0.03 -0.02 -0.04 3.93 3.70 2jxwA2 GLY 25 H -0.32 -0.09 -0.04 -0.55 8.43 7.44 2jxwA2 GLY 25 HA2 -0.26 0.15 0.35 -0.51 4.01 3.74 2jxwA2 GLY 25 HA3 -0.04 0.20 0.83 -0.51 4.01 4.48 2jxwA2 ALA 26 H -0.36 -0.02 0.19 -0.55 8.40 7.67 2jxwA2 ALA 26 HA -0.03 0.20 1.00 -0.75 4.34 4.76 2jxwA2 ALA 26 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 2jxwA2 SER 27 H 0.07 0.16 0.18 -0.55 8.46 8.32 2jxwA2 SER 27 HA 0.17 0.04 0.78 -0.75 4.49 4.72 2jxwA2 SER 27 HB2 -0.04 0.07 0.03 -0.04 3.95 3.97 2jxwA2 SER 27 HB3 0.22 -0.01 0.10 -0.04 3.93 4.20 2jxwA2 GLN 28 H 0.11 0.98 0.49 -0.55 8.47 9.51 2jxwA2 GLN 28 HA 0.10 0.18 0.88 -0.75 4.36 4.76 2jxwA2 GLN 28 HB2 0.26 0.03 -0.12 -0.04 2.15 2.28 2jxwA2 GLN 28 HB3 -0.12 -0.02 -0.02 -0.04 2.02 1.82 2jxwA2 GLN 28 HG2 -0.15 0.08 0.03 -0.04 2.40 2.32 2jxwA2 GLN 28 HG3 0.05 -0.23 0.18 -0.04 2.39 2.34 2jxwA2 GLN 28 HE21 0.16 -0.11 0.14 -0.04 6.97 7.11 2jxwA2 GLN 28 HE22 0.14 0.01 0.04 -0.04 7.69 7.84 2jxwA2 TRP 29 H 0.20 0.15 0.19 -0.55 7.97 7.96 2jxwA2 TRP 29 HA 0.03 0.20 0.97 -0.75 4.62 5.06 2jxwA2 TRP 29 HB2 0.01 -0.01 0.06 -0.04 3.23 3.25 2jxwA2 TRP 29 HB3 -0.01 0.03 0.18 -0.04 3.23 3.39 2jxwA2 TRP 29 HD1 0.03 0.00 -0.14 -0.04 7.22 7.07 2jxwA2 TRP 29 HE1 0.00 0.00 -0.09 -0.04 10.20 10.07 2jxwA2 TRP 29 HE3 0.01 0.06 0.01 -0.04 7.59 7.63 2jxwA2 TRP 29 HZ2 -0.07 -0.01 -0.05 -0.04 7.44 7.28 2jxwA2 TRP 29 HZ3 0.07 -0.05 -0.15 -0.04 7.13 6.95 2jxwA2 TRP 29 HH2 -0.06 -0.02 -0.06 -0.04 7.19 7.01 2jxwA2 GLU 30 H 0.08 0.05 0.08 -0.55 8.60 8.26 2jxwA2 GLU 30 HA 0.11 0.19 0.88 -0.75 4.29 4.71 2jxwA2 GLU 30 HB2 0.05 -0.11 -0.02 -0.04 2.09 1.97 2jxwA2 GLU 30 HB3 -0.04 0.08 -0.10 -0.04 1.99 1.89 2jxwA2 GLU 30 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2jxwA2 GLU 30 HG3 0.07 0.11 0.01 -0.04 2.34 2.49 2jxwA2 LYS 31 H 0.04 0.15 0.08 -0.55 8.42 8.13 2jxwA2 LYS 31 HA -1.00 0.05 0.39 -0.75 4.32 3.01 2jxwA2 LYS 31 HB2 -0.09 -0.02 0.08 -0.04 1.87 1.80 2jxwA2 LYS 31 HB3 -0.17 0.02 0.05 -0.04 1.79 1.65 2jxwA2 LYS 31 HG2 -0.52 0.09 -0.10 -0.04 1.46 0.89 2jxwA2 LYS 31 HG3 -1.35 -0.06 -0.03 -0.04 1.46 -0.02 2jxwA2 LYS 31 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2jxwA2 LYS 31 HD3 0.05 0.07 0.01 -0.04 1.68 1.77 2jxwA2 LYS 31 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.82 2jxwA2 LYS 31 HE3 0.12 -0.01 -0.01 -0.04 2.99 3.05 2jxwA2 PRO 32 HA -0.22 0.11 0.33 -0.51 4.44 4.15 2jxwA2 PRO 32 HB2 -0.12 0.02 -0.06 -0.04 2.28 2.07 2jxwA2 PRO 32 HB3 -0.35 0.06 0.05 -0.04 2.02 1.74 2jxwA2 PRO 32 HG2 -0.25 -0.03 -0.17 -0.04 2.03 1.53 2jxwA2 PRO 32 HG3 -1.10 0.02 -0.02 -0.04 2.03 0.89 2jxwA2 PRO 32 HD2 -1.05 0.05 0.09 -0.04 3.68 2.74 2jxwA2 PRO 32 HD3 -1.30 0.19 0.15 -0.04 3.65 2.65 2jxwA2 GLU 33 H -0.06 0.13 0.05 -0.55 8.60 8.17 2jxwA2 GLU 33 HA -0.03 0.11 0.42 -0.75 4.29 4.03 2jxwA2 GLU 33 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.19 2jxwA2 GLU 33 HB3 -0.00 0.01 0.10 -0.04 1.99 2.06 2jxwA2 GLU 33 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 2jxwA2 GLU 33 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 2jxwA2 GLY 34 H -0.02 0.42 0.16 -0.55 8.43 8.45 2jxwA2 GLY 34 HA2 0.02 0.01 0.14 -0.51 4.01 3.66 2jxwA2 GLY 34 HA3 0.02 0.15 0.82 -0.51 4.01 4.49 2jxwA2 PHE 35 H 0.07 0.22 -0.13 -0.55 8.34 7.96 2jxwA2 PHE 35 HA -0.02 0.06 0.36 -0.75 4.62 4.26 2jxwA2 PHE 35 HB2 -0.30 -0.03 -0.16 -0.04 3.15 2.62 2jxwA2 PHE 35 HB3 -0.18 0.20 0.09 -0.04 3.06 3.12 2jxwA2 PHE 35 HD2 -0.06 0.00 -0.01 -0.04 7.28 7.18 2jxwA2 PHE 35 HE2 0.15 -0.03 -0.24 -0.04 7.38 7.22 2jxwA2 PHE 35 HZ 0.15 -0.10 -0.16 -0.04 7.32 7.17 2jxwA2 GLN 36 H 0.16 0.61 0.30 -0.55 8.47 8.99 2jxwA2 GLN 36 HA -0.22 0.16 0.80 -0.75 4.36 4.34 2jxwA2 GLN 36 HB2 0.14 0.06 0.15 -0.04 2.15 2.47 2jxwA2 GLN 36 HB3 0.01 -0.01 0.24 -0.04 2.02 2.22 2jxwA2 GLN 36 HG2 -0.53 0.02 -0.12 -0.04 2.40 1.73 2jxwA2 GLN 36 HG3 0.30 -0.01 -0.00 -0.04 2.39 2.63 2jxwA2 GLN 36 HE21 0.09 0.02 0.05 -0.04 6.97 7.09 2jxwA2 GLN 36 HE22 0.05 -0.01 0.02 -0.04 7.69 7.71 2jxwA2 GLY 37 H -0.02 -0.01 -0.80 -0.55 8.43 7.06 2jxwA2 GLY 37 HA2 -0.01 -0.05 0.26 -0.51 4.01 3.71 2jxwA2 GLY 37 HA3 -0.01 0.13 0.46 -0.51 4.01 4.08 2jxwA2 ASP 38 H 0.00 0.05 0.06 -0.55 8.40 7.97 2jxwA2 ASP 38 HA 0.01 0.28 0.74 -0.75 4.63 4.91 2jxwA2 ASP 38 HB2 0.01 -0.09 -0.16 -0.04 2.71 2.43 2jxwA2 ASP 38 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 2jxwA2 LEU 39 H 0.01 0.09 -0.03 -0.55 8.37 7.90 2jxwA2 LEU 39 HA 0.01 0.03 0.31 -0.75 4.35 3.95 2jxwA2 LEU 39 HB2 0.01 0.14 -0.20 -0.04 1.64 1.55 2jxwA2 LEU 39 HB3 0.01 0.01 0.16 -0.04 1.64 1.77 2jxwA2 LEU 39 HG 0.01 -0.03 -0.04 -0.04 1.64 1.54 2jxwA2 LEU 39 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 2jxwA2 LEU 39 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 2jxwA2 LYS 40 H 0.00 -0.07 -0.08 -0.55 8.42 7.72 2jxwA2 LYS 40 HA 0.00 0.12 0.41 -0.75 4.32 4.09 2jxwA2 LYS 40 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.83 2jxwA2 LYS 40 HB3 -0.00 0.06 -0.09 -0.04 1.79 1.71 2jxwA2 LYS 40 HG2 -0.00 0.06 -0.05 -0.04 1.46 1.43 2jxwA2 LYS 40 HG3 0.00 0.07 -0.13 -0.04 1.46 1.36 2jxwA2 LYS 40 HD2 0.00 -0.34 -0.02 -0.04 1.69 1.29 2jxwA2 LYS 40 HD3 -0.00 0.05 0.01 -0.04 1.68 1.69 2jxwA2 LYS 40 HE2 -0.00 0.06 -0.03 -0.04 2.99 2.98 2jxwA2 LYS 40 HE3 0.00 0.08 -0.05 -0.04 2.99 2.98 2jxwA2 LYS 41 H 0.00 0.15 0.14 -0.55 8.42 8.15 2jxwA2 LYS 41 HA 0.00 0.14 0.76 -0.75 4.32 4.46 2jxwA2 LYS 41 HB2 0.00 -0.00 0.04 -0.04 1.87 1.87 2jxwA2 LYS 41 HB3 0.00 0.07 0.08 -0.04 1.79 1.90 2jxwA2 LYS 41 HG2 0.00 -0.05 0.23 -0.04 1.46 1.59 2jxwA2 LYS 41 HG3 -0.00 -0.01 0.12 -0.04 1.46 1.53 2jxwA2 LYS 41 HD2 0.00 -0.01 0.06 -0.04 1.69 1.69 2jxwA2 LYS 41 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 2jxwA2 LYS 41 HE2 0.00 0.09 0.09 -0.04 2.99 3.13 2jxwA2 LYS 41 HE3 0.00 -0.04 0.09 -0.04 2.99 3.00 2jxwA2 THR 42 H 0.00 0.36 0.15 -0.55 8.28 8.24 2jxwA2 THR 42 HA -0.00 0.10 0.58 -0.75 4.39 4.31 2jxwA2 THR 42 HB -0.01 -0.01 -0.20 -0.04 4.32 4.07 2jxwA2 THR 42 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 2jxwA2 ALA 43 H -0.00 0.17 0.08 -0.55 8.40 8.10 2jxwA2 ALA 43 HA 0.00 0.15 0.78 -0.75 4.34 4.52 2jxwA2 ALA 43 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2jxwA2 VAL 44 H 0.00 0.25 0.14 -0.55 8.24 8.08 2jxwA2 VAL 44 HA -0.01 0.12 0.87 -0.75 4.13 4.35 2jxwA2 VAL 44 HB -0.01 -0.02 -0.06 -0.04 2.12 1.98 2jxwA2 VAL 44 HG13 0.01 0.01 0.05 -0.04 0.97 1.00 2jxwA2 VAL 44 HG23 -0.04 0.06 -0.05 -0.04 0.95 0.88 2jxwA2 LYS 45 H -0.01 0.11 0.10 -0.55 8.42 8.06 2jxwA2 LYS 45 HA 0.00 0.10 0.41 -0.75 4.32 4.08 2jxwA2 LYS 45 HB2 -0.01 0.03 0.03 -0.04 1.87 1.87 2jxwA2 LYS 45 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.83 2jxwA2 LYS 45 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.40 2jxwA2 LYS 45 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 2jxwA2 LYS 45 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2jxwA2 LYS 45 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 2jxwA2 LYS 45 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2jxwA2 LYS 45 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2jxwA2 THR 46 H 0.01 0.11 0.13 -0.55 8.28 7.98 2jxwA2 THR 46 HA 0.07 0.04 0.47 -0.75 4.39 4.23 2jxwA2 THR 46 HB 0.06 0.05 0.11 -0.04 4.32 4.49 2jxwA2 THR 46 HG23 0.03 0.01 0.08 -0.04 1.22 1.30 2jxwA2 VAL 47 H 0.01 0.21 0.24 -0.55 8.24 8.16 2jxwA2 VAL 47 HA -0.13 0.21 0.75 -0.75 4.13 4.20 2jxwA2 VAL 47 HB -0.41 -0.02 0.10 -0.04 2.12 1.76 2jxwA2 VAL 47 HG13 -0.30 -0.04 0.02 -0.04 0.97 0.62 2jxwA2 VAL 47 HG23 -0.10 0.04 -0.14 -0.04 0.95 0.71 2jxwA2 TRP 48 H 0.12 0.11 -0.27 -0.55 7.97 7.38 2jxwA2 TRP 48 HA -0.05 0.37 1.16 -0.75 4.62 5.34 2jxwA2 TRP 48 HB2 -0.11 -0.04 0.04 -0.04 3.23 3.08 2jxwA2 TRP 48 HB3 -0.09 0.04 -0.00 -0.04 3.23 3.14 2jxwA2 TRP 48 HD1 -0.08 -0.06 -0.04 -0.04 7.22 7.00 2jxwA2 TRP 48 HE1 -0.06 0.01 -0.04 -0.04 10.20 10.08 2jxwA2 TRP 48 HE3 -0.00 0.06 -0.29 -0.04 7.59 7.31 2jxwA2 TRP 48 HZ2 -0.05 -0.00 -0.03 -0.04 7.44 7.32 2jxwA2 TRP 48 HZ3 -0.03 0.08 -0.20 -0.04 7.13 6.94 2jxwA2 TRP 48 HH2 -0.04 0.02 -0.05 -0.04 7.19 7.08 2jxwA2 VAL 49 H 0.30 0.55 0.37 -0.55 8.24 8.90 2jxwA2 VAL 49 HA 0.10 0.18 0.92 -0.75 4.13 4.58 2jxwA2 VAL 49 HB 0.17 -0.08 0.02 -0.04 2.12 2.19 2jxwA2 VAL 49 HG13 0.05 0.01 -0.03 -0.04 0.97 0.95 2jxwA2 VAL 49 HG23 0.13 0.03 -0.19 -0.04 0.95 0.88 2jxwA2 GLU 50 H 0.05 0.17 0.16 -0.55 8.60 8.43 2jxwA2 GLU 50 HA 0.13 0.24 0.95 -0.75 4.29 4.86 2jxwA2 GLU 50 HB2 0.09 -0.01 0.01 -0.04 2.09 2.14 2jxwA2 GLU 50 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 2jxwA2 GLU 50 HG2 0.11 0.08 -0.01 -0.04 2.34 2.48 2jxwA2 GLU 50 HG3 0.23 -0.01 -0.05 -0.04 2.34 2.46 2jxwA2 GLY 51 H -0.59 0.73 0.37 -0.55 8.43 8.39 2jxwA2 GLY 51 HA2 -0.27 0.16 0.96 -0.51 4.01 4.35 2jxwA2 GLY 51 HA3 -1.31 0.02 0.29 -0.51 4.01 2.51 2jxwA2 LEU 52 H -0.00 0.18 0.16 -0.55 8.37 8.16 2jxwA2 LEU 52 HA 0.03 0.15 0.90 -0.75 4.35 4.67 2jxwA2 LEU 52 HB2 0.00 0.01 -0.01 -0.04 1.64 1.60 2jxwA2 LEU 52 HB3 0.04 -0.01 0.07 -0.04 1.64 1.70 2jxwA2 LEU 52 HG 0.04 0.02 -0.14 -0.04 1.64 1.52 2jxwA2 LEU 52 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.82 2jxwA2 LEU 52 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2jxwA2 SER 53 H 0.18 0.22 0.06 -0.55 8.46 8.38 2jxwA2 SER 53 HA 0.19 0.15 0.95 -0.75 4.49 5.03 2jxwA2 SER 53 HB2 0.47 0.24 0.10 -0.04 3.95 4.71 2jxwA2 SER 53 HB3 0.46 0.06 0.04 -0.04 3.93 4.46 2jxwA2 GLU 54 H 0.14 0.14 0.15 -0.55 8.60 8.48 2jxwA2 GLU 54 HA 0.03 0.02 0.37 -0.75 4.29 3.96 2jxwA2 GLU 54 HB2 0.09 0.02 0.16 -0.04 2.09 2.32 2jxwA2 GLU 54 HB3 0.10 0.06 -0.04 -0.04 1.99 2.08 2jxwA2 GLU 54 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 2jxwA2 GLU 54 HG3 0.02 -0.10 0.13 -0.04 2.34 2.36 2jxwA2 ASP 55 H -0.05 0.12 0.17 -0.55 8.40 8.09 2jxwA2 ASP 55 HA -0.17 0.01 0.33 -0.75 4.63 4.05 2jxwA2 ASP 55 HB2 -0.01 0.14 -0.40 -0.04 2.71 2.40 2jxwA2 ASP 55 HB3 -0.72 0.05 0.13 -0.04 2.70 2.12 2jxwA2 GLY 56 H -0.16 0.08 -0.39 -0.55 8.43 7.40 2jxwA2 GLY 56 HA2 -0.10 -0.03 0.27 -0.51 4.01 3.64 2jxwA2 GLY 56 HA3 -0.20 0.07 0.51 -0.51 4.01 3.87 2jxwA2 PHE 57 H 0.04 0.48 -0.04 -0.55 8.34 8.27 2jxwA2 PHE 57 HA 0.12 0.20 0.91 -0.75 4.62 5.10 2jxwA2 PHE 57 HB2 0.25 -0.06 0.07 -0.04 3.15 3.36 2jxwA2 PHE 57 HB3 0.39 0.00 -0.02 -0.04 3.06 3.39 2jxwA2 PHE 57 HD2 0.07 0.04 -0.04 -0.04 7.28 7.30 2jxwA2 PHE 57 HE2 -0.00 -0.06 -0.06 -0.04 7.38 7.22 2jxwA2 PHE 57 HZ -0.02 -0.05 -0.03 -0.04 7.32 7.18 2jxwA2 THR 58 H 0.13 0.21 0.02 -0.55 8.28 8.10 2jxwA2 THR 58 HA -0.05 0.21 0.69 -0.75 4.39 4.49 2jxwA2 THR 58 HB -0.14 -0.02 0.09 -0.04 4.32 4.22 2jxwA2 THR 58 HG23 -0.10 0.05 -0.02 -0.04 1.22 1.10 2jxwA2 TYR 59 H -0.36 0.39 0.33 -0.55 8.29 8.10 2jxwA2 TYR 59 HA -0.79 0.21 1.00 -0.75 4.56 4.21 2jxwA2 TYR 59 HB2 -1.50 0.08 0.09 -0.04 3.06 1.68 2jxwA2 TYR 59 HB3 -1.36 0.03 -0.04 -0.04 2.98 1.57 2jxwA2 TYR 59 HD2 -0.22 0.09 -0.24 -0.04 7.15 6.73 2jxwA2 TYR 59 HE2 -0.06 0.02 -0.20 -0.04 6.85 6.57 2jxwA2 TYR 60 H -0.35 0.56 0.31 -0.55 8.29 8.25 2jxwA2 TYR 60 HA -0.06 0.48 1.20 -0.75 4.56 5.42 2jxwA2 TYR 60 HB2 -0.15 -0.05 0.02 -0.04 3.06 2.84 2jxwA2 TYR 60 HB3 0.04 -0.01 0.04 -0.04 2.98 3.02 2jxwA2 TYR 60 HD2 -0.16 0.06 -0.19 -0.04 7.15 6.83 2jxwA2 TYR 60 HE2 -0.09 -0.05 -0.17 -0.04 6.85 6.51 2jxwA2 TYR 61 H 0.40 0.42 0.38 -0.55 8.29 8.95 2jxwA2 TYR 61 HA 0.26 0.22 1.03 -0.75 4.56 5.32 2jxwA2 TYR 61 HB2 0.16 0.02 -0.11 -0.04 3.06 3.09 2jxwA2 TYR 61 HB3 0.11 -0.01 0.01 -0.04 2.98 3.04 2jxwA2 TYR 61 HD2 0.04 -0.02 -0.28 -0.04 7.15 6.84 2jxwA2 TYR 61 HE2 -0.01 0.01 -0.23 -0.04 6.85 6.58 2jxwA2 ASN 62 H -1.00 0.26 0.21 -0.55 8.53 7.45 2jxwA2 ASN 62 HA -0.96 0.42 1.16 -0.75 4.76 4.62 2jxwA2 ASN 62 HB2 -1.28 0.16 0.12 -0.04 2.88 1.83 2jxwA2 ASN 62 HB3 -0.71 -0.29 0.26 -0.04 2.79 2.00 2jxwA2 ASN 62 HD21 -0.47 -0.24 0.10 -0.04 7.03 6.39 2jxwA2 ASN 62 HD22 -0.50 0.12 0.04 -0.04 7.74 7.35 2jxwA2 THR 63 H -0.45 0.58 0.21 -0.55 8.28 8.07 2jxwA2 THR 63 HA -0.16 0.15 0.64 -0.75 4.39 4.27 2jxwA2 THR 63 HB -0.05 0.03 0.16 -0.04 4.32 4.43 2jxwA2 THR 63 HG23 0.03 0.00 -0.12 -0.04 1.22 1.10 2jxwA2 GLU 64 H -0.39 -0.11 -0.53 -0.55 8.60 7.02 2jxwA2 GLU 64 HA -0.14 0.28 0.93 -0.75 4.29 4.61 2jxwA2 GLU 64 HB2 -0.24 0.02 -0.05 -0.04 2.09 1.78 2jxwA2 GLU 64 HB3 -0.27 -0.10 0.09 -0.04 1.99 1.67 2jxwA2 GLU 64 HG2 -0.12 0.00 -0.13 -0.04 2.34 2.05 2jxwA2 GLU 64 HG3 -0.11 0.05 0.04 -0.04 2.34 2.29 2jxwA2 THR 65 H -0.28 -0.06 0.10 -0.55 8.28 7.48 2jxwA2 THR 65 HA -0.09 0.23 0.75 -0.75 4.39 4.53 2jxwA2 THR 65 HB -0.07 0.07 -0.02 -0.04 4.32 4.26 2jxwA2 THR 65 HG23 -0.09 0.02 -0.04 -0.04 1.22 1.07 2jxwA2 GLY 66 H -0.31 -0.10 0.07 -0.55 8.43 7.54 2jxwA2 GLY 66 HA2 -0.16 0.11 0.37 -0.51 4.01 3.83 2jxwA2 GLY 66 HA3 0.01 0.18 0.68 -0.51 4.01 4.38 2jxwA2 GLU 67 H -0.41 0.09 0.23 -0.55 8.60 7.96 2jxwA2 GLU 67 HA 0.15 0.14 0.75 -0.75 4.29 4.57 2jxwA2 GLU 67 HB2 -0.00 -0.04 -0.29 -0.04 2.09 1.71 2jxwA2 GLU 67 HB3 0.07 -0.00 -0.02 -0.04 1.99 2.00 2jxwA2 GLU 67 HG2 0.10 0.08 0.03 -0.04 2.34 2.51 2jxwA2 GLU 67 HG3 0.08 0.06 0.14 -0.04 2.34 2.58 2jxwA2 SER 68 H 0.23 0.15 0.16 -0.55 8.46 8.46 2jxwA2 SER 68 HA 0.37 0.09 0.80 -0.75 4.49 4.99 2jxwA2 SER 68 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 2jxwA2 SER 68 HB3 0.15 -0.02 0.07 -0.04 3.93 4.09 2jxwA2 ARG 69 H 0.07 0.84 0.50 -0.55 8.46 9.32 2jxwA2 ARG 69 HA 0.13 0.15 0.90 -0.75 4.34 4.76 2jxwA2 ARG 69 HB2 0.23 0.03 -0.05 -0.04 1.90 2.07 2jxwA2 ARG 69 HB3 0.03 -0.03 0.02 -0.04 1.80 1.78 2jxwA2 ARG 69 HG2 -0.01 0.08 0.04 -0.04 1.67 1.74 2jxwA2 ARG 69 HG3 0.11 -0.11 0.16 -0.04 1.67 1.79 2jxwA2 ARG 69 HD2 0.23 0.06 -0.27 -0.04 3.22 3.20 2jxwA2 ARG 69 HD3 0.20 -0.03 -0.05 -0.04 3.22 3.30 2jxwA2 TRP 70 H 0.23 0.17 0.15 -0.55 7.97 7.98 2jxwA2 TRP 70 HA -0.01 0.22 0.93 -0.75 4.62 5.00 2jxwA2 TRP 70 HB2 -0.01 -0.01 0.07 -0.04 3.23 3.25 2jxwA2 TRP 70 HB3 -0.03 0.04 0.19 -0.04 3.23 3.39 2jxwA2 TRP 70 HD1 0.02 0.00 -0.17 -0.04 7.22 7.03 2jxwA2 TRP 70 HE1 -0.02 -0.01 -0.12 -0.04 10.20 10.01 2jxwA2 TRP 70 HE3 -0.01 0.05 -0.08 -0.04 7.59 7.51 2jxwA2 TRP 70 HZ2 -0.14 -0.02 -0.06 -0.04 7.44 7.18 2jxwA2 TRP 70 HZ3 0.10 0.06 -0.15 -0.04 7.13 7.10 2jxwA2 TRP 70 HH2 -0.09 -0.03 -0.05 -0.04 7.19 6.99 2jxwA2 GLU 71 H 0.10 0.13 -0.03 -0.55 8.60 8.26 2jxwA2 GLU 71 HA 0.11 0.15 0.77 -0.75 4.29 4.57 2jxwA2 GLU 71 HB2 0.07 -0.09 0.01 -0.04 2.09 2.04 2jxwA2 GLU 71 HB3 0.04 0.10 -0.04 -0.04 1.99 2.05 2jxwA2 GLU 71 HG2 0.06 0.00 0.00 -0.04 2.34 2.36 2jxwA2 GLU 71 HG3 0.11 0.28 -0.00 -0.04 2.34 2.69 2jxwA2 LYS 72 H 0.10 0.13 0.09 -0.55 8.42 8.18 2jxwA2 LYS 72 HA -0.11 0.06 0.39 -0.75 4.32 3.92 2jxwA2 LYS 72 HB2 0.10 -0.06 0.10 -0.04 1.87 1.97 2jxwA2 LYS 72 HB3 -0.02 0.07 0.00 -0.04 1.79 1.80 2jxwA2 LYS 72 HG2 -0.18 0.16 -0.10 -0.04 1.46 1.30 2jxwA2 LYS 72 HG3 -0.27 -0.07 0.00 -0.04 1.46 1.08 2jxwA2 LYS 72 HD2 -0.07 -0.06 -0.03 -0.04 1.69 1.49 2jxwA2 LYS 72 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 2jxwA2 LYS 72 HE2 -0.02 -0.11 -0.01 -0.04 2.99 2.81 2jxwA2 LYS 72 HE3 -0.06 0.24 -0.04 -0.04 2.99 3.09 2jxwA2 PRO 73 HA -0.17 -0.00 0.45 -0.51 4.44 4.22 2jxwA2 PRO 73 HB2 -0.22 -0.00 0.09 -0.04 2.28 2.11 2jxwA2 PRO 73 HB3 -0.43 0.00 0.10 -0.04 2.02 1.65 2jxwA2 PRO 73 HG2 -0.39 0.04 0.14 -0.04 2.03 1.78 2jxwA2 PRO 73 HG3 -0.94 -0.02 0.08 -0.04 2.03 1.11 2jxwA2 PRO 73 HD2 -0.49 0.08 0.16 -0.04 3.68 3.40 2jxwA2 PRO 73 HD3 -0.65 0.14 0.20 -0.04 3.65 3.30 2jxwA2 ASP 74 H -0.07 0.15 0.23 -0.55 8.40 8.16 2jxwA2 ASP 74 HA -0.03 -0.01 0.32 -0.75 4.63 4.15 2jxwA2 ASP 74 HB2 -0.05 -0.02 -0.42 -0.04 2.71 2.18 2jxwA2 ASP 74 HB3 -0.05 0.05 0.09 -0.04 2.70 2.74 2jxwA2 ASP 75 H -0.03 0.07 0.04 -0.55 8.40 7.93 2jxwA2 ASP 75 HA -0.02 0.17 0.33 -0.75 4.63 4.35 2jxwA2 ASP 75 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.73 2jxwA2 ASP 75 HB3 -0.01 0.03 0.06 -0.04 2.70 2.73