============================================================================= 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 1.040 104.624 2.577 3.618 -99.200 -91.000 TRP6 7 1.020 103.225 2.785 1.729 -99.200 -91.000 TYR 16 0.840 111.502 0.085 -14.312 -99.200 -91.000 HIS 17 0.900 114.906 -1.193 -5.868 -99.200 -91.000 TYR 18 0.840 106.744 -4.392 -6.137 -99.200 -91.000 TYR 19 0.840 109.805 1.318 -1.816 -99.200 -91.000 TYR 20 0.840 100.483 -4.399 -0.464 -99.200 -91.000 TRP 29 1.040 104.534 2.184 -9.340 -99.200 -91.000 TRP6 29 1.020 105.777 0.304 -10.041 -99.200 -91.000 PHE 35 1.000 111.679 1.178 2.657 -99.200 -91.000 TRP 48 1.040 129.684 -4.006 1.717 -99.200 -91.000 TRP6 48 1.020 127.380 -3.498 1.663 -99.200 -91.000 PHE 57 1.000 122.806 13.193 -1.758 -99.200 -91.000 TYR 59 0.840 125.510 3.672 -5.827 -99.200 -91.000 TYR 60 0.840 130.277 3.409 0.396 -99.200 -91.000 TYR 61 0.840 124.517 -4.392 -5.043 -99.200 -91.000 TRP 70 1.040 121.506 4.792 0.442 -99.200 -91.000 TRP6 70 1.020 121.896 6.221 -1.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA7 ASP 1 HA 0.02 -0.07 0.18 -0.75 4.63 4.01 2jxwA7 ASP 1 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 2jxwA7 ASP 1 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.63 2jxwA7 PRO 2 HA 0.03 -0.00 0.50 -0.51 4.44 4.45 2jxwA7 PRO 2 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2jxwA7 PRO 2 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 2jxwA7 PRO 2 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2jxwA7 PRO 2 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 2jxwA7 PRO 2 HD2 0.01 0.23 0.15 -0.04 3.68 4.03 2jxwA7 PRO 2 HD3 0.01 0.04 0.13 -0.04 3.65 3.79 2jxwA7 SER 3 H 0.02 0.09 0.13 -0.55 8.46 8.16 2jxwA7 SER 3 HA 0.02 -0.03 0.33 -0.75 4.49 4.06 2jxwA7 SER 3 HB2 0.01 -0.05 -0.05 -0.04 3.95 3.82 2jxwA7 SER 3 HB3 0.01 0.26 0.01 -0.04 3.93 4.17 2jxwA7 LYS 4 H 0.05 0.05 -0.23 -0.55 8.42 7.74 2jxwA7 LYS 4 HA 0.03 0.01 0.36 -0.75 4.32 3.96 2jxwA7 LYS 4 HB2 0.01 -0.11 0.06 -0.04 1.87 1.79 2jxwA7 LYS 4 HB3 0.01 0.19 0.02 -0.04 1.79 1.97 2jxwA7 LYS 4 HG2 0.02 0.31 -0.77 -0.04 1.46 0.98 2jxwA7 LYS 4 HG3 0.03 0.12 -0.16 -0.04 1.46 1.41 2jxwA7 LYS 4 HD2 -0.00 -0.08 -0.06 -0.04 1.69 1.51 2jxwA7 LYS 4 HD3 0.01 0.18 -0.13 -0.04 1.68 1.70 2jxwA7 LYS 4 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 2jxwA7 LYS 4 HE3 -0.01 -0.14 0.06 -0.04 2.99 2.86 2jxwA7 GLY 5 H 0.09 0.17 0.00 -0.55 8.43 8.15 2jxwA7 GLY 5 HA2 0.16 0.23 0.96 -0.51 4.01 4.86 2jxwA7 GLY 5 HA3 0.36 0.01 0.34 -0.51 4.01 4.22 2jxwA7 ARG 6 H -0.14 0.25 -0.01 -0.55 8.46 8.00 2jxwA7 ARG 6 HA 0.02 0.14 0.58 -0.75 4.34 4.33 2jxwA7 ARG 6 HB2 -0.19 -0.07 0.23 -0.04 1.90 1.83 2jxwA7 ARG 6 HB3 -0.11 -0.01 0.18 -0.04 1.80 1.82 2jxwA7 ARG 6 HG2 -0.04 0.03 0.02 -0.04 1.67 1.63 2jxwA7 ARG 6 HG3 -0.02 0.04 -0.01 -0.04 1.67 1.64 2jxwA7 ARG 6 HD2 -0.01 -0.00 -0.16 -0.04 3.22 3.01 2jxwA7 ARG 6 HD3 -0.07 -0.01 -0.07 -0.04 3.22 3.03 2jxwA7 TRP 7 H 0.32 0.44 0.20 -0.55 7.97 8.38 2jxwA7 TRP 7 HA 0.06 0.37 1.04 -0.75 4.62 5.34 2jxwA7 TRP 7 HB2 0.17 -0.03 0.05 -0.04 3.23 3.39 2jxwA7 TRP 7 HB3 -0.02 0.03 -0.06 -0.04 3.23 3.14 2jxwA7 TRP 7 HD1 0.03 0.08 -0.24 -0.04 7.22 7.05 2jxwA7 TRP 7 HE1 -0.03 0.03 -0.06 -0.04 10.20 10.10 2jxwA7 TRP 7 HE3 -0.02 -0.00 -0.35 -0.04 7.59 7.18 2jxwA7 TRP 7 HZ2 -0.05 0.03 -0.06 -0.04 7.44 7.31 2jxwA7 TRP 7 HZ3 -0.07 0.06 -0.26 -0.04 7.13 6.82 2jxwA7 TRP 7 HH2 -0.07 0.03 -0.11 -0.04 7.19 7.00 2jxwA7 VAL 8 H 0.31 0.43 0.34 -0.55 8.24 8.77 2jxwA7 VAL 8 HA 0.33 0.15 0.97 -0.75 4.13 4.83 2jxwA7 VAL 8 HB 0.14 -0.01 -0.02 -0.04 2.12 2.19 2jxwA7 VAL 8 HG13 0.15 -0.03 0.04 -0.04 0.97 1.08 2jxwA7 VAL 8 HG23 0.07 0.05 -0.04 -0.04 0.95 0.99 2jxwA7 GLU 9 H 0.31 0.13 0.18 -0.55 8.60 8.68 2jxwA7 GLU 9 HA -0.16 0.20 0.79 -0.75 4.29 4.37 2jxwA7 GLU 9 HB2 0.67 -0.03 0.05 -0.04 2.09 2.74 2jxwA7 GLU 9 HB3 0.22 -0.01 0.10 -0.04 1.99 2.25 2jxwA7 GLU 9 HG2 -0.36 0.07 -0.01 -0.04 2.34 2.00 2jxwA7 GLU 9 HG3 0.38 -0.01 -0.05 -0.04 2.34 2.62 2jxwA7 GLY 10 H -0.69 0.69 0.39 -0.55 8.43 8.27 2jxwA7 GLY 10 HA2 -0.26 0.13 0.94 -0.51 4.01 4.30 2jxwA7 GLY 10 HA3 -0.96 0.02 0.29 -0.51 4.01 2.85 2jxwA7 ILE 11 H -0.05 0.14 0.19 -0.55 8.25 7.99 2jxwA7 ILE 11 HA -0.12 0.28 1.00 -0.75 4.18 4.58 2jxwA7 ILE 11 HB -0.01 -0.03 0.07 -0.04 1.89 1.88 2jxwA7 ILE 11 HG12 -0.14 -0.06 -0.02 -0.04 1.49 1.22 2jxwA7 ILE 11 HG13 -0.08 0.04 -0.01 -0.04 1.21 1.12 2jxwA7 ILE 11 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.85 2jxwA7 ILE 11 HD13 -0.57 0.03 -0.13 -0.04 0.88 0.16 2jxwA7 THR 12 H 0.16 0.58 0.39 -0.55 8.28 8.85 2jxwA7 THR 12 HA 0.12 0.17 0.94 -0.75 4.39 4.86 2jxwA7 THR 12 HB 0.29 0.01 0.07 -0.04 4.32 4.65 2jxwA7 THR 12 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.10 2jxwA7 SER 13 H 0.09 0.12 0.15 -0.55 8.46 8.27 2jxwA7 SER 13 HA 0.01 0.06 0.35 -0.75 4.49 4.15 2jxwA7 SER 13 HB2 0.08 0.01 0.06 -0.04 3.95 4.06 2jxwA7 SER 13 HB3 0.03 0.02 0.09 -0.04 3.93 4.02 2jxwA7 GLU 14 H -0.05 0.13 0.12 -0.55 8.60 8.26 2jxwA7 GLU 14 HA -0.12 0.01 0.42 -0.75 4.29 3.85 2jxwA7 GLU 14 HB2 -0.06 -0.00 -0.40 -0.04 2.09 1.59 2jxwA7 GLU 14 HB3 -0.90 0.04 0.14 -0.04 1.99 1.23 2jxwA7 GLU 14 HG2 -0.06 -0.03 0.05 -0.04 2.34 2.27 2jxwA7 GLU 14 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.31 2jxwA7 GLY 15 H -0.44 0.46 -0.34 -0.55 8.43 7.57 2jxwA7 GLY 15 HA2 -0.08 0.02 0.25 -0.51 4.01 3.70 2jxwA7 GLY 15 HA3 -0.19 0.14 0.83 -0.51 4.01 4.28 2jxwA7 TYR 16 H -0.01 0.31 0.21 -0.55 8.29 8.25 2jxwA7 TYR 16 HA 0.19 0.21 0.97 -0.75 4.56 5.17 2jxwA7 TYR 16 HB2 0.28 -0.04 0.00 -0.04 3.06 3.26 2jxwA7 TYR 16 HB3 0.22 0.03 0.05 -0.04 2.98 3.24 2jxwA7 TYR 16 HD2 0.05 0.04 -0.04 -0.04 7.15 7.15 2jxwA7 TYR 16 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.71 2jxwA7 HIS 17 H 0.43 0.19 0.18 -0.55 8.41 8.66 2jxwA7 HIS 17 HA 0.05 0.31 1.14 -0.75 4.63 5.38 2jxwA7 HIS 17 HB2 0.05 -0.03 0.17 -0.04 3.26 3.42 2jxwA7 HIS 17 HB3 -0.25 0.02 -0.00 -0.04 3.20 2.92 2jxwA7 HIS 17 HD2 0.08 -0.11 -0.58 -0.04 6.97 6.32 2jxwA7 HIS 17 HE1 0.11 -0.02 -0.06 -0.04 7.75 7.73 2jxwA7 TYR 18 H -0.05 0.63 0.32 -0.55 8.29 8.64 2jxwA7 TYR 18 HA -0.25 0.22 1.05 -0.75 4.56 4.82 2jxwA7 TYR 18 HB2 -1.07 0.16 0.16 -0.04 3.06 2.26 2jxwA7 TYR 18 HB3 -0.57 -0.08 -0.05 -0.04 2.98 2.24 2jxwA7 TYR 18 HD2 -0.18 0.05 -0.26 -0.04 7.15 6.71 2jxwA7 TYR 18 HE2 -0.09 0.08 -0.23 -0.04 6.85 6.57 2jxwA7 TYR 19 H -0.08 0.51 0.13 -0.55 8.29 8.29 2jxwA7 TYR 19 HA -0.13 0.44 1.10 -0.75 4.56 5.22 2jxwA7 TYR 19 HB2 -0.05 -0.05 -0.14 -0.04 3.06 2.77 2jxwA7 TYR 19 HB3 0.14 -0.05 -0.05 -0.04 2.98 2.98 2jxwA7 TYR 19 HD2 -0.18 0.04 -0.52 -0.04 7.15 6.44 2jxwA7 TYR 19 HE2 -0.32 -0.01 -0.15 -0.04 6.85 6.32 2jxwA7 TYR 20 H 0.32 0.37 0.33 -0.55 8.29 8.75 2jxwA7 TYR 20 HA 0.13 0.24 1.06 -0.75 4.56 5.24 2jxwA7 TYR 20 HB2 0.08 0.03 -0.12 -0.04 3.06 3.01 2jxwA7 TYR 20 HB3 0.02 -0.02 0.02 -0.04 2.98 2.96 2jxwA7 TYR 20 HD2 -0.02 -0.05 -0.31 -0.04 7.15 6.73 2jxwA7 TYR 20 HE2 -0.04 -0.00 -0.29 -0.04 6.85 6.48 2jxwA7 ASP 21 H -0.99 0.60 0.28 -0.55 8.40 7.74 2jxwA7 ASP 21 HA -0.91 0.38 1.11 -0.75 4.63 4.47 2jxwA7 ASP 21 HB2 -2.53 0.08 -0.02 -0.04 2.71 0.20 2jxwA7 ASP 21 HB3 -0.85 -0.12 0.20 -0.04 2.70 1.90 2jxwA7 LEU 22 H -0.37 0.40 0.25 -0.55 8.37 8.11 2jxwA7 LEU 22 HA -0.03 0.15 0.54 -0.75 4.35 4.25 2jxwA7 LEU 22 HB2 -0.01 0.06 0.02 -0.04 1.64 1.66 2jxwA7 LEU 22 HB3 0.09 0.02 0.06 -0.04 1.64 1.77 2jxwA7 LEU 22 HG -0.16 -0.13 0.19 -0.04 1.64 1.50 2jxwA7 LEU 22 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 2jxwA7 LEU 22 HD23 -0.02 0.09 0.03 -0.04 0.89 0.95 2jxwA7 ILE 23 H -0.32 0.03 0.00 -0.55 8.25 7.40 2jxwA7 ILE 23 HA -0.11 0.13 0.41 -0.75 4.18 3.85 2jxwA7 ILE 23 HB -0.24 -0.12 0.13 -0.04 1.89 1.63 2jxwA7 ILE 23 HG12 -0.11 0.10 0.06 -0.04 1.49 1.50 2jxwA7 ILE 23 HG13 -0.18 -0.10 0.13 -0.04 1.21 1.01 2jxwA7 ILE 23 HG23 -0.08 0.04 -0.05 -0.04 0.93 0.79 2jxwA7 ILE 23 HD13 -0.22 0.03 0.10 -0.04 0.88 0.75 2jxwA7 SER 24 H -0.30 -0.04 -0.10 -0.55 8.46 7.47 2jxwA7 SER 24 HA -0.09 0.18 0.57 -0.75 4.49 4.40 2jxwA7 SER 24 HB2 -0.14 -0.05 0.05 -0.04 3.95 3.78 2jxwA7 SER 24 HB3 -0.16 -0.04 -0.08 -0.04 3.93 3.62 2jxwA7 GLY 25 H -0.36 0.04 -0.25 -0.55 8.43 7.32 2jxwA7 GLY 25 HA2 -0.19 0.09 0.35 -0.51 4.01 3.75 2jxwA7 GLY 25 HA3 -0.04 0.12 0.55 -0.51 4.01 4.13 2jxwA7 ALA 26 H -0.47 0.11 0.17 -0.55 8.40 7.66 2jxwA7 ALA 26 HA 0.02 0.21 0.89 -0.75 4.34 4.70 2jxwA7 ALA 26 HB3 -0.01 0.02 -0.07 -0.04 1.41 1.31 2jxwA7 SER 27 H 0.08 0.16 0.17 -0.55 8.46 8.32 2jxwA7 SER 27 HA 0.18 0.13 0.88 -0.75 4.49 4.93 2jxwA7 SER 27 HB2 -0.14 0.06 -0.01 -0.04 3.95 3.82 2jxwA7 SER 27 HB3 0.09 0.01 0.06 -0.04 3.93 4.05 2jxwA7 GLN 28 H 0.04 0.85 0.47 -0.55 8.47 9.28 2jxwA7 GLN 28 HA 0.03 0.14 0.86 -0.75 4.36 4.64 2jxwA7 GLN 28 HB2 0.37 -0.01 -0.17 -0.04 2.15 2.29 2jxwA7 GLN 28 HB3 0.08 0.03 -0.10 -0.04 2.02 2.00 2jxwA7 GLN 28 HG2 0.05 -0.22 0.16 -0.04 2.40 2.35 2jxwA7 GLN 28 HG3 0.11 0.04 -0.03 -0.04 2.39 2.46 2jxwA7 GLN 28 HE21 -0.08 -0.05 -0.01 -0.04 6.97 6.78 2jxwA7 GLN 28 HE22 -0.33 -0.01 -0.10 -0.04 7.69 7.22 2jxwA7 TRP 29 H 0.19 0.03 0.20 -0.55 7.97 7.84 2jxwA7 TRP 29 HA 0.13 0.19 1.03 -0.75 4.62 5.21 2jxwA7 TRP 29 HB2 0.03 -0.04 0.10 -0.04 3.23 3.28 2jxwA7 TRP 29 HB3 0.03 0.04 0.03 -0.04 3.23 3.28 2jxwA7 TRP 29 HD1 0.03 -0.00 -0.10 -0.04 7.22 7.11 2jxwA7 TRP 29 HE1 0.01 0.00 -0.10 -0.04 10.20 10.08 2jxwA7 TRP 29 HE3 0.08 0.09 -0.05 -0.04 7.59 7.67 2jxwA7 TRP 29 HZ2 -0.05 -0.01 -0.06 -0.04 7.44 7.28 2jxwA7 TRP 29 HZ3 0.12 -0.04 -0.18 -0.04 7.13 6.98 2jxwA7 TRP 29 HH2 -0.07 -0.03 -0.06 -0.04 7.19 6.99 2jxwA7 GLU 30 H 0.19 -0.07 0.18 -0.55 8.60 8.36 2jxwA7 GLU 30 HA 0.12 0.13 0.67 -0.75 4.29 4.46 2jxwA7 GLU 30 HB2 0.07 -0.07 0.13 -0.04 2.09 2.17 2jxwA7 GLU 30 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.95 2jxwA7 GLU 30 HG2 0.03 -0.00 0.09 -0.04 2.34 2.42 2jxwA7 GLU 30 HG3 0.01 -0.03 0.02 -0.04 2.34 2.31 2jxwA7 LYS 31 H 0.01 0.09 0.15 -0.55 8.42 8.12 2jxwA7 LYS 31 HA -0.74 0.05 0.32 -0.75 4.32 3.19 2jxwA7 LYS 31 HB2 -0.06 -0.03 0.12 -0.04 1.87 1.86 2jxwA7 LYS 31 HB3 -0.18 0.03 0.03 -0.04 1.79 1.63 2jxwA7 LYS 31 HG2 -0.44 0.07 -0.12 -0.04 1.46 0.93 2jxwA7 LYS 31 HG3 -0.93 -0.06 -0.03 -0.04 1.46 0.39 2jxwA7 LYS 31 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.55 2jxwA7 LYS 31 HD3 0.08 0.04 -0.05 -0.04 1.68 1.70 2jxwA7 LYS 31 HE2 0.21 -0.02 -0.04 -0.04 2.99 3.10 2jxwA7 LYS 31 HE3 0.14 -0.01 -0.01 -0.04 2.99 3.06 2jxwA7 PRO 32 HA -0.45 0.09 0.31 -0.51 4.44 3.88 2jxwA7 PRO 32 HB2 -0.43 -0.01 -0.04 -0.04 2.28 1.75 2jxwA7 PRO 32 HB3 -1.15 0.04 0.04 -0.04 2.02 0.90 2jxwA7 PRO 32 HG2 -0.32 -0.01 -0.18 -0.04 2.03 1.48 2jxwA7 PRO 32 HG3 -0.84 0.01 -0.04 -0.04 2.03 1.12 2jxwA7 PRO 32 HD2 -1.12 0.09 0.07 -0.04 3.68 2.68 2jxwA7 PRO 32 HD3 -1.11 0.16 0.07 -0.04 3.65 2.73 2jxwA7 GLU 33 H -0.21 0.11 0.05 -0.55 8.60 8.00 2jxwA7 GLU 33 HA -0.12 0.14 0.49 -0.75 4.29 4.05 2jxwA7 GLU 33 HB2 -0.09 -0.04 0.18 -0.04 2.09 2.10 2jxwA7 GLU 33 HB3 -0.06 0.02 0.16 -0.04 1.99 2.07 2jxwA7 GLU 33 HG2 -0.09 0.04 0.00 -0.04 2.34 2.26 2jxwA7 GLU 33 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.26 2jxwA7 GLY 34 H -0.11 0.41 0.13 -0.55 8.43 8.32 2jxwA7 GLY 34 HA2 -0.07 0.02 0.36 -0.51 4.01 3.81 2jxwA7 GLY 34 HA3 -0.04 0.13 0.87 -0.51 4.01 4.46 2jxwA7 PHE 35 H 0.03 0.10 -0.25 -0.55 8.34 7.66 2jxwA7 PHE 35 HA -0.07 -0.08 0.27 -0.75 4.62 3.98 2jxwA7 PHE 35 HB2 -0.27 -0.06 -0.27 -0.04 3.15 2.51 2jxwA7 PHE 35 HB3 -0.14 0.29 0.09 -0.04 3.06 3.26 2jxwA7 PHE 35 HD2 -0.03 0.02 -0.03 -0.04 7.28 7.20 2jxwA7 PHE 35 HE2 0.20 0.14 -0.09 -0.04 7.38 7.59 2jxwA7 PHE 35 HZ 0.25 -0.09 -0.04 -0.04 7.32 7.41 2jxwA7 GLN 36 H -0.82 0.05 0.07 -0.55 8.47 7.23 2jxwA7 GLN 36 HA -0.43 -0.08 0.37 -0.75 4.36 3.47 2jxwA7 GLN 36 HB2 -0.16 0.32 0.15 -0.04 2.15 2.41 2jxwA7 GLN 36 HB3 -0.16 -0.05 -0.02 -0.04 2.02 1.74 2jxwA7 GLN 36 HG2 -1.18 -0.07 -0.04 -0.04 2.40 1.07 2jxwA7 GLN 36 HG3 -0.23 0.08 -0.24 -0.04 2.39 1.96 2jxwA7 GLN 36 HE21 0.26 0.02 -0.06 -0.04 6.97 7.16 2jxwA7 GLN 36 HE22 0.20 0.01 -0.02 -0.04 7.69 7.84 2jxwA7 GLY 37 H -0.13 0.04 0.06 -0.55 8.43 7.86 2jxwA7 GLY 37 HA2 -0.04 0.07 0.31 -0.51 4.01 3.84 2jxwA7 GLY 37 HA3 -0.04 -0.03 0.36 -0.51 4.01 3.79 2jxwA7 ASP 38 H -0.03 0.16 0.09 -0.55 8.40 8.06 2jxwA7 ASP 38 HA -0.02 0.16 0.49 -0.75 4.63 4.51 2jxwA7 ASP 38 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.64 2jxwA7 ASP 38 HB3 -0.02 0.17 -0.16 -0.04 2.70 2.65 2jxwA7 LEU 39 H -0.01 0.26 0.07 -0.55 8.37 8.15 2jxwA7 LEU 39 HA -0.00 0.14 0.88 -0.75 4.35 4.61 2jxwA7 LEU 39 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 2jxwA7 LEU 39 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2jxwA7 LEU 39 HG -0.01 -0.08 -0.63 -0.04 1.64 0.87 2jxwA7 LEU 39 HD13 0.02 0.02 -0.09 -0.04 0.93 0.83 2jxwA7 LEU 39 HD23 0.01 0.02 -0.04 -0.04 0.89 0.83 2jxwA7 LYS 40 H 0.00 0.19 0.02 -0.55 8.42 8.08 2jxwA7 LYS 40 HA -0.00 0.15 0.69 -0.75 4.32 4.41 2jxwA7 LYS 40 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 2jxwA7 LYS 40 HB3 0.00 0.01 0.23 -0.04 1.79 1.99 2jxwA7 LYS 40 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 2jxwA7 LYS 40 HG3 -0.00 0.01 0.00 -0.04 1.46 1.43 2jxwA7 LYS 40 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 2jxwA7 LYS 40 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 2jxwA7 LYS 40 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 2jxwA7 LYS 40 HE3 0.00 -0.01 0.06 -0.04 2.99 3.01 2jxwA7 LYS 41 H 0.00 0.50 -0.02 -0.55 8.42 8.35 2jxwA7 LYS 41 HA 0.01 0.06 0.47 -0.75 4.32 4.10 2jxwA7 LYS 41 HB2 0.02 -0.04 -0.49 -0.04 1.87 1.32 2jxwA7 LYS 41 HB3 0.02 -0.01 -0.18 -0.04 1.79 1.58 2jxwA7 LYS 41 HG2 0.02 -0.04 0.12 -0.04 1.46 1.51 2jxwA7 LYS 41 HG3 0.01 0.10 0.13 -0.04 1.46 1.66 2jxwA7 LYS 41 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2jxwA7 LYS 41 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 2jxwA7 LYS 41 HE2 0.03 0.05 -0.08 -0.04 2.99 2.95 2jxwA7 LYS 41 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 2jxwA7 THR 42 H 0.01 0.25 0.17 -0.55 8.28 8.15 2jxwA7 THR 42 HA -0.01 0.18 0.69 -0.75 4.39 4.50 2jxwA7 THR 42 HB -0.04 -0.07 -0.09 -0.04 4.32 4.09 2jxwA7 THR 42 HG23 -0.04 0.04 -0.06 -0.04 1.22 1.13 2jxwA7 ALA 43 H -0.03 0.22 0.06 -0.55 8.40 8.10 2jxwA7 ALA 43 HA 0.04 0.18 0.90 -0.75 4.34 4.71 2jxwA7 ALA 43 HB3 0.16 0.03 -0.01 -0.04 1.41 1.55 2jxwA7 VAL 44 H 0.02 0.22 0.00 -0.55 8.24 7.93 2jxwA7 VAL 44 HA -0.02 0.11 0.52 -0.75 4.13 3.99 2jxwA7 VAL 44 HB -0.01 -0.07 0.07 -0.04 2.12 2.07 2jxwA7 VAL 44 HG13 0.01 0.01 0.11 -0.04 0.97 1.06 2jxwA7 VAL 44 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 2jxwA7 LYS 45 H 0.06 0.61 0.07 -0.55 8.42 8.60 2jxwA7 LYS 45 HA 0.06 0.21 0.86 -0.75 4.32 4.70 2jxwA7 LYS 45 HB2 0.23 0.02 -0.06 -0.04 1.87 2.02 2jxwA7 LYS 45 HB3 0.12 -0.11 0.05 -0.04 1.79 1.80 2jxwA7 LYS 45 HG2 0.05 0.12 -0.05 -0.04 1.46 1.54 2jxwA7 LYS 45 HG3 0.08 -0.07 -0.35 -0.04 1.46 1.07 2jxwA7 LYS 45 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 2jxwA7 LYS 45 HD3 0.03 0.05 -0.03 -0.04 1.68 1.69 2jxwA7 LYS 45 HE2 0.08 -0.03 -0.10 -0.04 2.99 2.90 2jxwA7 LYS 45 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.91 2jxwA7 THR 46 H 0.07 0.17 0.10 -0.55 8.28 8.07 2jxwA7 THR 46 HA 0.10 0.28 0.95 -0.75 4.39 4.97 2jxwA7 THR 46 HB 0.03 0.01 0.18 -0.04 4.32 4.50 2jxwA7 THR 46 HG23 0.02 0.02 0.12 -0.04 1.22 1.34 2jxwA7 VAL 47 H 0.22 0.12 -0.25 -0.55 8.24 7.78 2jxwA7 VAL 47 HA 0.00 0.27 0.82 -0.75 4.13 4.47 2jxwA7 VAL 47 HB -0.03 0.01 0.04 -0.04 2.12 2.11 2jxwA7 VAL 47 HG13 -0.19 -0.03 0.01 -0.04 0.97 0.72 2jxwA7 VAL 47 HG23 -0.12 -0.03 0.15 -0.04 0.95 0.91 2jxwA7 TRP 48 H 0.27 0.14 -0.35 -0.55 7.97 7.49 2jxwA7 TRP 48 HA -0.01 0.34 1.06 -0.75 4.62 5.26 2jxwA7 TRP 48 HB2 -0.11 0.03 0.05 -0.04 3.23 3.16 2jxwA7 TRP 48 HB3 -0.02 0.02 -0.03 -0.04 3.23 3.16 2jxwA7 TRP 48 HD1 -0.06 -0.11 -0.16 -0.04 7.22 6.85 2jxwA7 TRP 48 HE1 -0.05 -0.03 -0.04 -0.04 10.20 10.04 2jxwA7 TRP 48 HE3 0.05 -0.05 -0.53 -0.04 7.59 7.02 2jxwA7 TRP 48 HZ2 -0.04 -0.03 -0.05 -0.04 7.44 7.29 2jxwA7 TRP 48 HZ3 -0.01 0.14 -0.13 -0.04 7.13 7.10 2jxwA7 TRP 48 HH2 -0.03 0.03 -0.12 -0.04 7.19 7.04 2jxwA7 VAL 49 H 0.23 0.49 0.37 -0.55 8.24 8.77 2jxwA7 VAL 49 HA 0.11 0.18 0.88 -0.75 4.13 4.54 2jxwA7 VAL 49 HB 0.08 0.01 0.01 -0.04 2.12 2.18 2jxwA7 VAL 49 HG13 0.14 -0.04 0.01 -0.04 0.97 1.04 2jxwA7 VAL 49 HG23 0.02 0.03 -0.02 -0.04 0.95 0.95 2jxwA7 GLU 50 H 0.07 0.15 0.17 -0.55 8.60 8.45 2jxwA7 GLU 50 HA 0.13 0.22 0.86 -0.75 4.29 4.75 2jxwA7 GLU 50 HB2 0.22 0.00 0.03 -0.04 2.09 2.30 2jxwA7 GLU 50 HB3 0.05 -0.03 0.15 -0.04 1.99 2.12 2jxwA7 GLU 50 HG2 -0.05 0.07 -0.03 -0.04 2.34 2.29 2jxwA7 GLU 50 HG3 0.15 -0.02 -0.05 -0.04 2.34 2.38 2jxwA7 GLY 51 H -0.64 0.81 0.41 -0.55 8.43 8.47 2jxwA7 GLY 51 HA2 -0.30 0.15 0.96 -0.51 4.01 4.31 2jxwA7 GLY 51 HA3 -1.43 0.03 0.29 -0.51 4.01 2.39 2jxwA7 LEU 52 H -0.00 0.17 0.17 -0.55 8.37 8.16 2jxwA7 LEU 52 HA 0.04 0.15 0.90 -0.75 4.35 4.69 2jxwA7 LEU 52 HB2 0.00 0.00 0.01 -0.04 1.64 1.61 2jxwA7 LEU 52 HB3 0.05 -0.01 0.07 -0.04 1.64 1.72 2jxwA7 LEU 52 HG 0.04 0.04 -0.12 -0.04 1.64 1.56 2jxwA7 LEU 52 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 2jxwA7 LEU 52 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 2jxwA7 SER 53 H 0.19 0.25 0.17 -0.55 8.46 8.53 2jxwA7 SER 53 HA 0.19 0.14 0.96 -0.75 4.49 5.02 2jxwA7 SER 53 HB2 0.39 -0.02 -0.02 -0.04 3.95 4.26 2jxwA7 SER 53 HB3 0.53 0.10 0.15 -0.04 3.93 4.68 2jxwA7 GLU 54 H 0.14 0.14 0.15 -0.55 8.60 8.48 2jxwA7 GLU 54 HA 0.02 0.01 0.38 -0.75 4.29 3.94 2jxwA7 GLU 54 HB2 0.08 0.02 0.17 -0.04 2.09 2.32 2jxwA7 GLU 54 HB3 0.10 0.07 -0.04 -0.04 1.99 2.07 2jxwA7 GLU 54 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 2jxwA7 GLU 54 HG3 0.02 -0.04 0.12 -0.04 2.34 2.40 2jxwA7 ASP 55 H -0.07 0.11 0.17 -0.55 8.40 8.07 2jxwA7 ASP 55 HA -0.18 0.01 0.33 -0.75 4.63 4.04 2jxwA7 ASP 55 HB2 0.02 0.17 -0.34 -0.04 2.71 2.53 2jxwA7 ASP 55 HB3 -0.48 0.04 0.15 -0.04 2.70 2.37 2jxwA7 GLY 56 H -0.22 0.06 -0.37 -0.55 8.43 7.36 2jxwA7 GLY 56 HA2 -0.13 -0.04 0.29 -0.51 4.01 3.62 2jxwA7 GLY 56 HA3 -0.25 0.06 0.50 -0.51 4.01 3.81 2jxwA7 PHE 57 H 0.02 0.40 0.04 -0.55 8.34 8.25 2jxwA7 PHE 57 HA 0.13 0.17 0.89 -0.75 4.62 5.06 2jxwA7 PHE 57 HB2 0.32 -0.07 0.03 -0.04 3.15 3.39 2jxwA7 PHE 57 HB3 0.39 0.02 -0.05 -0.04 3.06 3.38 2jxwA7 PHE 57 HD2 0.08 0.01 -0.04 -0.04 7.28 7.29 2jxwA7 PHE 57 HE2 -0.00 -0.07 -0.05 -0.04 7.38 7.22 2jxwA7 PHE 57 HZ -0.02 -0.06 -0.02 -0.04 7.32 7.18 2jxwA7 THR 58 H 0.18 0.17 0.07 -0.55 8.28 8.16 2jxwA7 THR 58 HA -0.05 0.22 0.71 -0.75 4.39 4.51 2jxwA7 THR 58 HB -0.09 -0.02 0.11 -0.04 4.32 4.28 2jxwA7 THR 58 HG23 -0.25 0.02 -0.05 -0.04 1.22 0.90 2jxwA7 TYR 59 H -0.32 0.51 0.34 -0.55 8.29 8.27 2jxwA7 TYR 59 HA -0.67 0.21 1.01 -0.75 4.56 4.36 2jxwA7 TYR 59 HB2 -1.25 0.07 0.07 -0.04 3.06 1.91 2jxwA7 TYR 59 HB3 -0.97 0.03 -0.07 -0.04 2.98 1.93 2jxwA7 TYR 59 HD2 -0.17 0.07 -0.33 -0.04 7.15 6.68 2jxwA7 TYR 59 HE2 -0.06 0.07 -0.20 -0.04 6.85 6.62 2jxwA7 TYR 60 H -0.21 0.66 0.33 -0.55 8.29 8.52 2jxwA7 TYR 60 HA 0.00 0.48 1.17 -0.75 4.56 5.45 2jxwA7 TYR 60 HB2 -0.02 -0.06 0.02 -0.04 3.06 2.95 2jxwA7 TYR 60 HB3 0.24 -0.02 0.00 -0.04 2.98 3.16 2jxwA7 TYR 60 HD2 -0.06 0.07 -0.32 -0.04 7.15 6.79 2jxwA7 TYR 60 HE2 -0.03 -0.06 -0.21 -0.04 6.85 6.51 2jxwA7 TYR 61 H 0.42 0.39 0.34 -0.55 8.29 8.89 2jxwA7 TYR 61 HA 0.24 0.28 1.05 -0.75 4.56 5.37 2jxwA7 TYR 61 HB2 0.18 0.03 -0.15 -0.04 3.06 3.08 2jxwA7 TYR 61 HB3 0.08 -0.02 0.01 -0.04 2.98 3.01 2jxwA7 TYR 61 HD2 0.01 -0.05 -0.35 -0.04 7.15 6.72 2jxwA7 TYR 61 HE2 -0.01 0.02 -0.31 -0.04 6.85 6.50 2jxwA7 ASN 62 H -1.22 0.45 0.25 -0.55 8.53 7.45 2jxwA7 ASN 62 HA -0.99 0.34 1.08 -0.75 4.76 4.43 2jxwA7 ASN 62 HB2 -3.65 0.10 0.01 -0.04 2.88 -0.70 2jxwA7 ASN 62 HB3 -1.14 -0.14 0.19 -0.04 2.79 1.66 2jxwA7 ASN 62 HD21 -0.50 0.08 -0.02 -0.04 7.03 6.55 2jxwA7 ASN 62 HD22 -0.30 0.02 -0.01 -0.04 7.74 7.41 2jxwA7 THR 63 H -0.37 0.39 0.25 -0.55 8.28 8.00 2jxwA7 THR 63 HA -0.05 0.15 0.50 -0.75 4.39 4.24 2jxwA7 THR 63 HB -0.03 0.05 0.04 -0.04 4.32 4.34 2jxwA7 THR 63 HG23 0.05 0.01 -0.01 -0.04 1.22 1.23 2jxwA7 GLU 64 H -0.32 0.01 -0.08 -0.55 8.60 7.66 2jxwA7 GLU 64 HA -0.11 0.12 0.39 -0.75 4.29 3.94 2jxwA7 GLU 64 HB2 -0.16 -0.00 0.11 -0.04 2.09 2.00 2jxwA7 GLU 64 HB3 -0.21 -0.14 0.11 -0.04 1.99 1.70 2jxwA7 GLU 64 HG2 -0.07 0.08 -0.17 -0.04 2.34 2.13 2jxwA7 GLU 64 HG3 -0.07 0.02 0.01 -0.04 2.34 2.26 2jxwA7 THR 65 H -0.27 -0.05 -0.09 -0.55 8.28 7.33 2jxwA7 THR 65 HA -0.08 0.20 0.64 -0.75 4.39 4.41 2jxwA7 THR 65 HB -0.07 -0.02 -0.00 -0.04 4.32 4.18 2jxwA7 THR 65 HG23 -0.17 -0.05 -0.05 -0.04 1.22 0.91 2jxwA7 GLY 66 H -0.39 -0.04 -0.13 -0.55 8.43 7.33 2jxwA7 GLY 66 HA2 -0.33 0.16 0.35 -0.51 4.01 3.67 2jxwA7 GLY 66 HA3 -0.01 0.15 0.64 -0.51 4.01 4.28 2jxwA7 GLU 67 H -0.59 0.07 0.20 -0.55 8.60 7.73 2jxwA7 GLU 67 HA 0.12 0.20 0.86 -0.75 4.29 4.72 2jxwA7 GLU 67 HB2 0.02 0.06 -0.24 -0.04 2.09 1.90 2jxwA7 GLU 67 HB3 0.03 -0.09 -0.03 -0.04 1.99 1.86 2jxwA7 GLU 67 HG2 0.19 0.20 -0.03 -0.04 2.34 2.65 2jxwA7 GLU 67 HG3 0.14 0.01 0.03 -0.04 2.34 2.48 2jxwA7 SER 68 H 0.25 0.16 0.15 -0.55 8.46 8.47 2jxwA7 SER 68 HA 0.35 0.13 0.82 -0.75 4.49 5.04 2jxwA7 SER 68 HB2 0.01 0.06 -0.04 -0.04 3.95 3.94 2jxwA7 SER 68 HB3 0.19 -0.00 0.04 -0.04 3.93 4.11 2jxwA7 ARG 69 H 0.18 0.86 0.49 -0.55 8.46 9.44 2jxwA7 ARG 69 HA 0.17 0.17 0.88 -0.75 4.34 4.80 2jxwA7 ARG 69 HB2 0.27 0.01 -0.14 -0.04 1.90 2.00 2jxwA7 ARG 69 HB3 0.00 -0.00 0.06 -0.04 1.80 1.82 2jxwA7 ARG 69 HG2 -0.07 -0.07 0.09 -0.04 1.67 1.58 2jxwA7 ARG 69 HG3 0.07 -0.01 0.13 -0.04 1.67 1.82 2jxwA7 ARG 69 HD2 -0.91 -0.02 -0.02 -0.04 3.22 2.22 2jxwA7 ARG 69 HD3 -0.28 0.02 -0.00 -0.04 3.22 2.91 2jxwA7 TRP 70 H 0.26 0.19 0.11 -0.55 7.97 7.98 2jxwA7 TRP 70 HA 0.06 0.22 0.95 -0.75 4.62 5.09 2jxwA7 TRP 70 HB2 0.02 0.01 0.11 -0.04 3.23 3.34 2jxwA7 TRP 70 HB3 0.01 0.04 0.20 -0.04 3.23 3.44 2jxwA7 TRP 70 HD1 0.08 0.01 -0.14 -0.04 7.22 7.12 2jxwA7 TRP 70 HE1 0.07 -0.00 -0.13 -0.04 10.20 10.10 2jxwA7 TRP 70 HE3 0.03 0.06 -0.10 -0.04 7.59 7.53 2jxwA7 TRP 70 HZ2 -0.04 -0.02 -0.06 -0.04 7.44 7.27 2jxwA7 TRP 70 HZ3 0.14 0.03 -0.17 -0.04 7.13 7.09 2jxwA7 TRP 70 HH2 -0.01 -0.04 -0.06 -0.04 7.19 7.04 2jxwA7 GLU 71 H 0.15 0.16 -0.12 -0.55 8.60 8.25 2jxwA7 GLU 71 HA 0.16 0.13 0.65 -0.75 4.29 4.48 2jxwA7 GLU 71 HB2 0.03 -0.10 -0.06 -0.04 2.09 1.93 2jxwA7 GLU 71 HB3 -0.00 0.06 -0.11 -0.04 1.99 1.90 2jxwA7 GLU 71 HG2 0.09 0.12 0.18 -0.04 2.34 2.68 2jxwA7 GLU 71 HG3 0.10 -0.02 -0.20 -0.04 2.34 2.18 2jxwA7 LYS 72 H 0.12 0.15 0.07 -0.55 8.42 8.20 2jxwA7 LYS 72 HA -0.52 0.10 0.37 -0.75 4.32 3.52 2jxwA7 LYS 72 HB2 -0.17 0.05 -0.06 -0.04 1.87 1.65 2jxwA7 LYS 72 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 2jxwA7 LYS 72 HG2 0.03 0.02 0.06 -0.04 1.46 1.53 2jxwA7 LYS 72 HG3 -0.00 -0.07 0.16 -0.04 1.46 1.50 2jxwA7 LYS 72 HD2 -0.06 -0.03 0.05 -0.04 1.69 1.61 2jxwA7 LYS 72 HD3 -0.08 0.02 -0.08 -0.04 1.68 1.50 2jxwA7 LYS 72 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 2jxwA7 LYS 72 HE3 -0.02 0.04 0.03 -0.04 2.99 2.99 2jxwA7 PRO 73 HA -0.30 -0.00 0.43 -0.51 4.44 4.05 2jxwA7 PRO 73 HB2 -0.48 0.10 0.26 -0.04 2.28 2.12 2jxwA7 PRO 73 HB3 -0.90 -0.02 0.16 -0.04 2.02 1.22 2jxwA7 PRO 73 HG2 -0.53 0.05 0.20 -0.04 2.03 1.71 2jxwA7 PRO 73 HG3 -1.52 -0.04 0.10 -0.04 2.03 0.54 2jxwA7 PRO 73 HD2 -0.77 0.04 0.16 -0.04 3.68 3.07 2jxwA7 PRO 73 HD3 -0.70 0.29 0.28 -0.04 3.65 3.48 2jxwA7 ASP 74 H -0.14 0.30 0.09 -0.55 8.40 8.11 2jxwA7 ASP 74 HA -0.08 0.01 0.51 -0.75 4.63 4.31 2jxwA7 ASP 74 HB2 -0.12 0.01 -0.48 -0.04 2.71 2.08 2jxwA7 ASP 74 HB3 -0.07 0.02 0.09 -0.04 2.70 2.69 2jxwA7 ASP 75 H -0.05 0.08 -0.06 -0.55 8.40 7.82 2jxwA7 ASP 75 HA -0.03 0.29 0.72 -0.75 4.63 4.85 2jxwA7 ASP 75 HB2 -0.04 -0.07 -0.03 -0.04 2.71 2.53 2jxwA7 ASP 75 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70