============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 -1.361 -12.091 -3.176 -99.200 -91.000 TYR 18 0.840 -1.360 13.329 1.691 -99.200 -91.000 TRP 22 1.040 -9.439 4.666 -3.189 -99.200 -91.000 TRP6 22 1.020 -9.084 3.165 -1.429 -99.200 -91.000 TYR 23 0.840 -1.753 8.357 -1.898 -99.200 -91.000 TYR 32 0.840 3.050 -13.016 0.901 -99.200 -91.000 HIS 40 0.900 8.563 1.925 -1.775 -99.200 -91.000 PHE 41 1.000 1.548 5.197 2.235 -99.200 -91.000 TRP 44 1.040 3.205 8.370 4.244 -99.200 -91.000 TRP6 44 1.020 0.924 8.230 4.758 -99.200 -91.000 HIS 46 0.900 3.592 9.020 10.642 -99.200 -91.000 TYR 48 0.840 7.942 8.370 1.233 -99.200 -91.000 TRP 51 1.040 5.788 -2.647 8.824 -99.200 -91.000 TRP6 51 1.020 6.152 -4.540 7.476 -99.200 -91.000 TYR 53 0.840 -3.014 -5.145 10.219 -99.200 -91.000 TRP 54 1.040 -3.839 -8.624 2.878 -99.200 -91.000 TRP6 54 1.020 -1.863 -9.399 1.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtfA9 ASN 7 H -0.01 -0.01 0.12 -0.55 8.53 8.08 2jtfA9 ASN 7 HA -0.01 -0.01 0.18 -0.75 4.76 4.17 2jtfA9 ASN 7 HB2 -0.01 0.03 -0.02 -0.04 2.88 2.84 2jtfA9 ASN 7 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.75 2jtfA9 ASN 7 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 2jtfA9 ASN 7 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 2jtfA9 ARG 8 H -0.02 -0.06 0.05 -0.55 8.46 7.88 2jtfA9 ARG 8 HA -0.03 0.01 0.40 -0.75 4.34 3.96 2jtfA9 ARG 8 HB2 -0.03 0.11 0.16 -0.04 1.90 2.11 2jtfA9 ARG 8 HB3 -0.04 0.07 0.17 -0.04 1.80 1.96 2jtfA9 ARG 8 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 2jtfA9 ARG 8 HG3 -0.01 -0.02 -0.16 -0.04 1.67 1.44 2jtfA9 ARG 8 HD2 -0.02 -0.07 -0.00 -0.04 3.22 3.09 2jtfA9 ARG 8 HD3 -0.00 -0.00 -0.08 -0.04 3.22 3.10 2jtfA9 PRO 9 HA -0.02 0.20 0.57 -0.51 4.44 4.68 2jtfA9 PRO 9 HB2 -0.04 0.01 0.22 -0.04 2.28 2.43 2jtfA9 PRO 9 HB3 -0.02 0.05 0.08 -0.04 2.02 2.08 2jtfA9 PRO 9 HG2 -0.04 0.02 0.06 -0.04 2.03 2.04 2jtfA9 PRO 9 HG3 -0.02 0.01 0.00 -0.04 2.03 1.98 2jtfA9 PRO 9 HD2 -0.04 0.10 0.04 -0.04 3.68 3.74 2jtfA9 PRO 9 HD3 -0.03 -0.07 0.19 -0.04 3.65 3.70 2jtfA9 GLY 10 H -0.05 0.47 -0.46 -0.55 8.43 7.85 2jtfA9 GLY 10 HA2 -0.05 0.05 0.17 -0.51 4.01 3.67 2jtfA9 GLY 10 HA3 -0.08 0.09 0.17 -0.51 4.01 3.68 2jtfA9 ILE 11 H -0.06 0.16 0.02 -0.55 8.25 7.81 2jtfA9 ILE 11 HA -0.06 0.05 0.28 -0.75 4.18 3.70 2jtfA9 ILE 11 HB -0.09 -0.12 0.19 -0.04 1.89 1.83 2jtfA9 ILE 11 HG12 0.03 0.01 -0.04 -0.04 1.49 1.45 2jtfA9 ILE 11 HG13 0.02 0.18 0.11 -0.04 1.21 1.48 2jtfA9 ILE 11 HG23 0.13 0.01 -0.21 -0.04 0.93 0.82 2jtfA9 ILE 11 HD13 0.25 -0.01 -0.16 -0.04 0.88 0.93 2jtfA9 THR 12 H -0.09 0.19 0.24 -0.55 8.28 8.07 2jtfA9 THR 12 HA -0.29 0.17 0.83 -0.75 4.39 4.35 2jtfA9 THR 12 HB -0.04 -0.02 0.08 -0.04 4.32 4.30 2jtfA9 THR 12 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.14 2jtfA9 PHE 13 H -0.09 0.18 0.04 -0.55 8.34 7.92 2jtfA9 PHE 13 HA 0.21 0.12 0.44 -0.75 4.62 4.64 2jtfA9 PHE 13 HB2 0.06 0.02 0.14 -0.04 3.15 3.33 2jtfA9 PHE 13 HB3 0.21 0.01 0.14 -0.04 3.06 3.37 2jtfA9 PHE 13 HD2 0.24 -0.01 -0.04 -0.04 7.28 7.43 2jtfA9 PHE 13 HE2 -0.35 0.01 -0.05 -0.04 7.38 6.96 2jtfA9 PHE 13 HZ -0.35 0.03 -0.04 -0.04 7.32 6.92 2jtfA9 GLU 14 H 0.10 0.62 -0.59 -0.55 8.60 8.19 2jtfA9 GLU 14 HA 0.13 0.13 0.74 -0.75 4.29 4.53 2jtfA9 GLU 14 HB2 0.04 -0.04 -0.12 -0.04 2.09 1.93 2jtfA9 GLU 14 HB3 0.05 0.11 -0.07 -0.04 1.99 2.04 2jtfA9 GLU 14 HG2 0.09 0.13 -0.20 -0.04 2.34 2.32 2jtfA9 GLU 14 HG3 0.08 -0.17 -0.47 -0.04 2.34 1.73 2jtfA9 ILE 15 H 0.09 0.16 0.05 -0.55 8.25 8.00 2jtfA9 ILE 15 HA 0.02 -0.02 0.50 -0.75 4.18 3.92 2jtfA9 ILE 15 HB 0.05 0.00 0.10 -0.04 1.89 2.00 2jtfA9 ILE 15 HG12 0.03 -0.10 -0.31 -0.04 1.49 1.07 2jtfA9 ILE 15 HG13 0.09 -0.04 -0.07 -0.04 1.21 1.14 2jtfA9 ILE 15 HG23 0.03 0.02 -0.24 -0.04 0.93 0.70 2jtfA9 ILE 15 HD13 0.06 0.05 -0.03 -0.04 0.88 0.92 2jtfA9 GLY 16 H -0.03 0.22 0.27 -0.55 8.43 8.34 2jtfA9 GLY 16 HA2 -0.02 0.09 0.41 -0.51 4.01 3.98 2jtfA9 GLY 16 HA3 0.00 0.15 0.84 -0.51 4.01 4.50 2jtfA9 ALA 17 H -0.02 0.36 -0.01 -0.55 8.40 8.19 2jtfA9 ALA 17 HA -0.03 0.08 0.46 -0.75 4.34 4.09 2jtfA9 ALA 17 HB3 -0.03 0.00 0.15 -0.04 1.41 1.49 2jtfA9 ARG 18 H -0.04 0.21 0.27 -0.55 8.46 8.35 2jtfA9 ARG 18 HA -0.08 0.46 0.88 -0.75 4.34 4.85 2jtfA9 ARG 18 HB2 -0.02 0.37 0.43 -0.04 1.90 2.63 2jtfA9 ARG 18 HB3 -0.01 -0.11 0.11 -0.04 1.80 1.74 2jtfA9 ARG 18 HG2 -0.03 -0.02 -0.00 -0.04 1.67 1.57 2jtfA9 ARG 18 HG3 -0.03 -0.00 0.18 -0.04 1.67 1.78 2jtfA9 ARG 18 HD2 -0.01 0.19 0.10 -0.04 3.22 3.46 2jtfA9 ARG 18 HD3 0.00 -0.09 0.05 -0.04 3.22 3.14 2jtfA9 LEU 19 H -0.10 0.48 0.20 -0.55 8.37 8.40 2jtfA9 LEU 19 HA -0.03 0.07 0.65 -0.75 4.35 4.28 2jtfA9 LEU 19 HB2 -0.02 0.01 -0.06 -0.04 1.64 1.52 2jtfA9 LEU 19 HB3 -0.05 -0.06 -0.09 -0.04 1.64 1.40 2jtfA9 LEU 19 HG -0.14 -0.04 -0.21 -0.04 1.64 1.21 2jtfA9 LEU 19 HD13 -0.22 0.08 -0.38 -0.04 0.93 0.37 2jtfA9 LEU 19 HD23 -0.23 -0.02 -0.35 -0.04 0.89 0.25 2jtfA9 GLU 20 H 0.03 0.51 0.18 -0.55 8.60 8.77 2jtfA9 GLU 20 HA 0.11 0.34 0.67 -0.75 4.29 4.65 2jtfA9 GLU 20 HB2 0.06 0.02 0.20 -0.04 2.09 2.33 2jtfA9 GLU 20 HB3 0.25 -0.02 -0.14 -0.04 1.99 2.05 2jtfA9 GLU 20 HG2 0.05 0.04 -0.41 -0.04 2.34 1.98 2jtfA9 GLU 20 HG3 -0.01 -0.04 -0.30 -0.04 2.34 1.95 2jtfA9 ALA 21 H 0.03 0.70 0.23 -0.55 8.40 8.81 2jtfA9 ALA 21 HA 0.06 0.22 1.14 -0.75 4.34 5.00 2jtfA9 ALA 21 HB3 0.07 -0.02 -0.01 -0.04 1.41 1.42 2jtfA9 LEU 22 H -0.49 0.84 0.36 -0.55 8.37 8.54 2jtfA9 LEU 22 HA -0.86 0.42 0.59 -0.75 4.35 3.74 2jtfA9 LEU 22 HB2 -3.81 0.00 0.01 -0.04 1.64 -2.20 2jtfA9 LEU 22 HB3 -1.19 -0.04 0.28 -0.04 1.64 0.64 2jtfA9 LEU 22 HG -1.16 0.02 -0.08 -0.04 1.64 0.38 2jtfA9 LEU 22 HD13 -0.36 -0.01 -0.20 -0.04 0.93 0.32 2jtfA9 LEU 22 HD23 -0.98 0.01 -0.48 -0.04 0.89 -0.60 2jtfA9 ASP 23 H -0.63 0.63 0.36 -0.55 8.40 8.21 2jtfA9 ASP 23 HA -0.04 0.28 1.01 -0.75 4.63 5.13 2jtfA9 ASP 23 HB2 0.48 0.06 0.02 -0.04 2.71 3.23 2jtfA9 ASP 23 HB3 0.56 -0.06 0.17 -0.04 2.70 3.33 2jtfA9 TYR 24 H 0.22 0.23 0.16 -0.55 8.29 8.34 2jtfA9 TYR 24 HA -0.01 0.09 0.40 -0.75 4.56 4.29 2jtfA9 TYR 24 HB2 -0.02 0.07 0.05 -0.04 3.06 3.12 2jtfA9 TYR 24 HB3 -0.03 0.02 0.13 -0.04 2.98 3.06 2jtfA9 TYR 24 HD2 0.08 -0.03 -0.07 -0.04 7.15 7.10 2jtfA9 TYR 24 HE2 0.15 0.02 -0.03 -0.04 6.85 6.95 2jtfA9 LEU 25 H -0.29 0.39 0.46 -0.55 8.37 8.39 2jtfA9 LEU 25 HA -0.04 0.13 0.72 -0.75 4.35 4.41 2jtfA9 LEU 25 HB2 -0.05 0.01 -0.00 -0.04 1.64 1.57 2jtfA9 LEU 25 HB3 -0.05 0.01 0.10 -0.04 1.64 1.66 2jtfA9 LEU 25 HG -0.14 0.02 0.04 -0.04 1.64 1.51 2jtfA9 LEU 25 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 2jtfA9 LEU 25 HD23 -0.71 -0.02 0.03 -0.04 0.89 0.14 2jtfA9 GLN 26 H -0.09 0.24 -0.24 -0.55 8.47 7.84 2jtfA9 GLN 26 HA -0.19 -0.05 0.01 -0.75 4.36 3.37 2jtfA9 GLN 26 HB2 -0.04 0.16 -0.23 -0.04 2.15 1.99 2jtfA9 GLN 26 HB3 -0.07 -0.02 0.15 -0.04 2.02 2.04 2jtfA9 GLN 26 HG2 -0.04 0.01 -0.10 -0.04 2.40 2.23 2jtfA9 GLN 26 HG3 -0.11 -0.00 -0.12 -0.04 2.39 2.12 2jtfA9 GLN 26 HE21 -0.11 0.08 -0.35 -0.04 6.97 6.55 2jtfA9 GLN 26 HE22 0.01 -0.14 -0.17 -0.04 7.69 7.36 2jtfA9 LYS 27 H -0.19 0.38 0.15 -0.55 8.42 8.21 2jtfA9 LYS 27 HA -0.02 0.19 0.85 -0.75 4.32 4.59 2jtfA9 LYS 27 HB2 0.23 -0.04 0.09 -0.04 1.87 2.12 2jtfA9 LYS 27 HB3 0.13 0.04 -0.09 -0.04 1.79 1.84 2jtfA9 LYS 27 HG2 0.04 0.11 -0.15 -0.04 1.46 1.42 2jtfA9 LYS 27 HG3 0.01 -0.07 -0.40 -0.04 1.46 0.96 2jtfA9 LYS 27 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.66 2jtfA9 LYS 27 HD3 0.08 0.01 -0.04 -0.04 1.68 1.70 2jtfA9 LYS 27 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2jtfA9 LYS 27 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2jtfA9 TRP 28 H 0.16 0.21 -0.02 -0.55 7.97 7.78 2jtfA9 TRP 28 HA -0.20 0.18 0.33 -0.75 4.62 4.17 2jtfA9 TRP 28 HB2 -0.03 0.01 0.13 -0.04 3.23 3.29 2jtfA9 TRP 28 HB3 -0.06 0.02 -0.04 -0.04 3.23 3.11 2jtfA9 TRP 28 HD1 -0.02 0.02 -0.04 -0.04 7.22 7.14 2jtfA9 TRP 28 HE1 -0.01 0.02 -0.07 -0.04 10.20 10.09 2jtfA9 TRP 28 HE3 -0.07 0.08 -0.31 -0.04 7.59 7.25 2jtfA9 TRP 28 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.35 2jtfA9 TRP 28 HZ3 -0.02 -0.18 -0.49 -0.04 7.13 6.40 2jtfA9 TRP 28 HH2 0.00 -0.07 -0.29 -0.04 7.19 6.79 2jtfA9 TYR 29 H -0.48 0.74 -0.03 -0.55 8.29 7.97 2jtfA9 TYR 29 HA 0.09 0.19 0.66 -0.75 4.56 4.74 2jtfA9 TYR 29 HB2 0.05 0.07 0.06 -0.04 3.06 3.21 2jtfA9 TYR 29 HB3 0.03 -0.08 -0.02 -0.04 2.98 2.87 2jtfA9 TYR 29 HD2 0.03 -0.07 -0.07 -0.04 7.15 7.00 2jtfA9 TYR 29 HE2 0.14 -0.13 0.01 -0.04 6.85 6.84 2jtfA9 PRO 30 HA 0.07 0.17 0.41 -0.51 4.44 4.58 2jtfA9 PRO 30 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 2jtfA9 PRO 30 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 2jtfA9 PRO 30 HG2 0.07 -0.01 0.18 -0.04 2.03 2.23 2jtfA9 PRO 30 HG3 0.06 0.03 0.11 -0.04 2.03 2.18 2jtfA9 PRO 30 HD2 0.17 0.05 0.23 -0.04 3.68 4.08 2jtfA9 PRO 30 HD3 0.13 0.18 0.22 -0.04 3.65 4.14 2jtfA9 SER 31 H 0.02 0.85 0.48 -0.55 8.46 9.26 2jtfA9 SER 31 HA -0.02 0.13 0.96 -0.75 4.49 4.81 2jtfA9 SER 31 HB2 -0.22 0.00 -0.01 -0.04 3.95 3.68 2jtfA9 SER 31 HB3 -0.46 -0.08 -0.11 -0.04 3.93 3.24 2jtfA9 ARG 32 H -0.39 0.80 0.27 -0.55 8.46 8.59 2jtfA9 ARG 32 HA -0.25 0.36 0.98 -0.75 4.34 4.68 2jtfA9 ARG 32 HB2 -1.27 -0.02 0.12 -0.04 1.90 0.69 2jtfA9 ARG 32 HB3 -0.35 0.05 -0.00 -0.04 1.80 1.45 2jtfA9 ARG 32 HG2 -0.14 0.08 -0.30 -0.04 1.67 1.27 2jtfA9 ARG 32 HG3 -0.21 -0.02 -0.14 -0.04 1.67 1.26 2jtfA9 ARG 32 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 2jtfA9 ARG 32 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 2jtfA9 ILE 33 H -0.19 0.61 0.21 -0.55 8.25 8.32 2jtfA9 ILE 33 HA -0.22 0.21 0.79 -0.75 4.18 4.21 2jtfA9 ILE 33 HB -0.06 -0.23 0.29 -0.04 1.89 1.85 2jtfA9 ILE 33 HG12 -0.11 -0.04 -0.04 -0.04 1.49 1.26 2jtfA9 ILE 33 HG13 -0.10 0.25 0.08 -0.04 1.21 1.39 2jtfA9 ILE 33 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2jtfA9 ILE 33 HD13 0.01 -0.01 0.01 -0.04 0.88 0.84 2jtfA9 GLU 34 H -0.13 0.76 0.45 -0.55 8.60 9.13 2jtfA9 GLU 34 HA 0.06 0.19 0.93 -0.75 4.29 4.71 2jtfA9 GLU 34 HB2 0.31 0.06 -0.10 -0.04 2.09 2.32 2jtfA9 GLU 34 HB3 -0.03 -0.00 0.01 -0.04 1.99 1.93 2jtfA9 GLU 34 HG2 -0.13 -0.00 0.00 -0.04 2.34 2.17 2jtfA9 GLU 34 HG3 -0.04 -0.04 0.08 -0.04 2.34 2.30 2jtfA9 LYS 35 H -0.14 0.21 0.31 -0.55 8.42 8.24 2jtfA9 LYS 35 HA 0.01 0.12 0.61 -0.75 4.32 4.30 2jtfA9 LYS 35 HB2 -0.03 0.18 -0.17 -0.04 1.87 1.81 2jtfA9 LYS 35 HB3 -0.23 -0.10 0.02 -0.04 1.79 1.44 2jtfA9 LYS 35 HG2 0.28 -0.01 -0.16 -0.04 1.46 1.53 2jtfA9 LYS 35 HG3 0.11 0.04 0.09 -0.04 1.46 1.66 2jtfA9 LYS 35 HD2 0.14 0.04 -0.02 -0.04 1.69 1.81 2jtfA9 LYS 35 HD3 0.43 -0.04 -0.08 -0.04 1.68 1.95 2jtfA9 LYS 35 HE2 0.32 -0.02 -0.07 -0.04 2.99 3.17 2jtfA9 LYS 35 HE3 0.16 0.02 -0.01 -0.04 2.99 3.12 2jtfA9 ILE 36 H 0.04 0.25 0.18 -0.55 8.25 8.17 2jtfA9 ILE 36 HA -0.09 0.17 1.12 -0.75 4.18 4.62 2jtfA9 ILE 36 HB -0.25 0.00 -0.04 -0.04 1.89 1.57 2jtfA9 ILE 36 HG12 -0.01 0.05 -0.25 -0.04 1.49 1.24 2jtfA9 ILE 36 HG13 0.03 -0.10 -0.27 -0.04 1.21 0.83 2jtfA9 ILE 36 HG23 -0.35 0.01 -0.15 -0.04 0.93 0.40 2jtfA9 ILE 36 HD13 0.21 0.03 -0.32 -0.04 0.88 0.76 2jtfA9 ASP 37 H -0.24 0.76 0.39 -0.55 8.40 8.77 2jtfA9 ASP 37 HA -0.06 0.16 0.88 -0.75 4.63 4.86 2jtfA9 ASP 37 HB2 -0.06 0.10 -0.01 -0.04 2.71 2.69 2jtfA9 ASP 37 HB3 -0.18 -0.03 0.23 -0.04 2.70 2.68 2jtfA9 TYR 38 H 0.17 0.22 0.14 -0.55 8.29 8.27 2jtfA9 TYR 38 HA 0.36 0.22 0.80 -0.75 4.56 5.18 2jtfA9 TYR 38 HB2 0.12 0.04 -0.04 -0.04 3.06 3.13 2jtfA9 TYR 38 HB3 0.22 0.08 0.07 -0.04 2.98 3.31 2jtfA9 TYR 38 HD2 0.27 0.02 -0.05 -0.04 7.15 7.35 2jtfA9 TYR 38 HE2 0.32 0.02 -0.08 -0.04 6.85 7.07 2jtfA9 GLU 39 H 0.12 -0.11 0.05 -0.55 8.60 8.11 2jtfA9 GLU 39 HA 0.11 0.19 0.51 -0.75 4.29 4.35 2jtfA9 GLU 39 HB2 0.02 -0.10 0.10 -0.04 2.09 2.08 2jtfA9 GLU 39 HB3 0.04 0.10 0.03 -0.04 1.99 2.11 2jtfA9 GLU 39 HG2 0.08 0.09 0.03 -0.04 2.34 2.49 2jtfA9 GLU 39 HG3 0.11 -0.17 0.10 -0.04 2.34 2.35 2jtfA9 GLU 40 H 0.00 -0.15 -0.10 -0.55 8.60 7.80 2jtfA9 GLU 40 HA 0.06 0.24 0.69 -0.75 4.29 4.52 2jtfA9 GLU 40 HB2 -0.02 0.02 -0.02 -0.04 2.09 2.02 2jtfA9 GLU 40 HB3 -0.09 -0.14 -0.01 -0.04 1.99 1.71 2jtfA9 GLU 40 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.15 2jtfA9 GLU 40 HG3 0.18 0.07 -0.40 -0.04 2.34 2.14 2jtfA9 GLY 41 H -0.10 -0.23 -0.29 -0.55 8.43 7.26 2jtfA9 GLY 41 HA2 -0.48 0.20 0.46 -0.51 4.01 3.68 2jtfA9 GLY 41 HA3 -0.01 0.23 0.76 -0.51 4.01 4.47 2jtfA9 LYS 42 H -0.58 0.48 0.37 -0.55 8.42 8.12 2jtfA9 LYS 42 HA -0.58 0.13 0.72 -0.75 4.32 3.83 2jtfA9 LYS 42 HB2 -0.24 0.02 -0.38 -0.04 1.87 1.24 2jtfA9 LYS 42 HB3 -0.53 0.08 -0.30 -0.04 1.79 1.00 2jtfA9 LYS 42 HG2 -0.28 -0.15 -0.24 -0.04 1.46 0.75 2jtfA9 LYS 42 HG3 -0.16 -0.03 -0.25 -0.04 1.46 0.98 2jtfA9 LYS 42 HD2 -0.37 0.02 -0.26 -0.04 1.69 1.04 2jtfA9 LYS 42 HD3 -0.78 0.05 -0.24 -0.04 1.68 0.67 2jtfA9 LYS 42 HE2 -0.40 0.06 -0.12 -0.04 2.99 2.49 2jtfA9 LYS 42 HE3 -0.30 -0.06 -0.13 -0.04 2.99 2.46 2jtfA9 MET 43 H -0.16 0.66 0.31 -0.55 8.47 8.74 2jtfA9 MET 43 HA 0.00 0.11 1.01 -0.75 4.52 4.89 2jtfA9 MET 43 HB2 -0.14 0.14 0.23 -0.04 2.15 2.34 2jtfA9 MET 43 HB3 -0.15 -0.05 -0.10 -0.04 2.03 1.69 2jtfA9 MET 43 HG2 -0.21 0.02 -0.46 -0.04 2.63 1.94 2jtfA9 MET 43 HG3 -0.09 -0.00 -0.12 -0.04 2.56 2.30 2jtfA9 MET 43 HE3 0.00 -0.03 -0.20 -0.04 2.10 1.83 2jtfA9 LEU 44 H -0.42 0.77 0.37 -0.55 8.37 8.54 2jtfA9 LEU 44 HA -1.14 0.38 0.89 -0.75 4.35 3.73 2jtfA9 LEU 44 HB2 -1.43 -0.01 0.08 -0.04 1.64 0.23 2jtfA9 LEU 44 HB3 -0.48 -0.22 0.26 -0.04 1.64 1.16 2jtfA9 LEU 44 HG -0.42 0.01 -0.06 -0.04 1.64 1.12 2jtfA9 LEU 44 HD13 -0.24 0.01 -0.14 -0.04 0.93 0.51 2jtfA9 LEU 44 HD23 -1.12 0.03 -0.17 -0.04 0.89 -0.42 2jtfA9 VAL 45 H -0.45 0.86 0.36 -0.55 8.24 8.47 2jtfA9 VAL 45 HA -0.35 0.29 1.07 -0.75 4.13 4.38 2jtfA9 VAL 45 HB -0.42 -0.03 -0.20 -0.04 2.12 1.44 2jtfA9 VAL 45 HG13 -0.48 0.02 -0.09 -0.04 0.97 0.38 2jtfA9 VAL 45 HG23 -1.05 -0.02 -0.34 -0.04 0.95 -0.50 2jtfA9 HIS 46 H -0.37 0.89 0.32 -0.55 8.41 8.71 2jtfA9 HIS 46 HA 0.08 0.07 0.96 -0.75 4.63 4.99 2jtfA9 HIS 46 HB2 -0.10 -0.00 0.15 -0.04 3.26 3.26 2jtfA9 HIS 46 HB3 -0.00 0.27 0.25 -0.04 3.20 3.67 2jtfA9 HIS 46 HD2 -0.14 -0.09 -0.13 -0.04 6.97 6.56 2jtfA9 HIS 46 HE1 -0.08 -0.00 -0.02 -0.04 7.75 7.60 2jtfA9 PHE 47 H 0.55 0.10 0.02 -0.55 8.34 8.46 2jtfA9 PHE 47 HA 0.00 0.05 0.47 -0.75 4.62 4.38 2jtfA9 PHE 47 HB2 0.26 -0.06 -0.21 -0.04 3.15 3.10 2jtfA9 PHE 47 HB3 0.12 0.11 -0.08 -0.04 3.06 3.17 2jtfA9 PHE 47 HD2 -0.17 0.05 -0.04 -0.04 7.28 7.08 2jtfA9 PHE 47 HE2 -0.60 0.01 -0.09 -0.04 7.38 6.66 2jtfA9 PHE 47 HZ -0.66 -0.02 -0.12 -0.04 7.32 6.47 2jtfA9 GLU 48 H 0.16 0.24 0.02 -0.55 8.60 8.47 2jtfA9 GLU 48 HA 0.05 0.12 0.98 -0.75 4.29 4.69 2jtfA9 GLU 48 HB2 0.01 0.08 0.09 -0.04 2.09 2.23 2jtfA9 GLU 48 HB3 0.00 0.07 0.22 -0.04 1.99 2.24 2jtfA9 GLU 48 HG2 -0.00 -0.03 -0.11 -0.04 2.34 2.16 2jtfA9 GLU 48 HG3 0.00 -0.04 0.04 -0.04 2.34 2.29 2jtfA9 ARG 49 H 0.22 0.16 -0.07 -0.55 8.46 8.21 2jtfA9 ARG 49 HA 0.27 -0.03 0.35 -0.75 4.34 4.18 2jtfA9 ARG 49 HB2 0.06 -0.01 -0.05 -0.04 1.90 1.86 2jtfA9 ARG 49 HB3 -0.01 0.24 0.36 -0.04 1.80 2.35 2jtfA9 ARG 49 HG2 0.07 0.01 -0.01 -0.04 1.67 1.70 2jtfA9 ARG 49 HG3 0.19 -0.03 -0.14 -0.04 1.67 1.65 2jtfA9 ARG 49 HD2 0.09 0.01 -0.01 -0.04 3.22 3.26 2jtfA9 ARG 49 HD3 0.08 0.00 -0.06 -0.04 3.22 3.20 2jtfA9 TRP 50 H 0.44 0.25 0.05 -0.55 7.97 8.17 2jtfA9 TRP 50 HA 0.00 0.13 0.45 -0.75 4.62 4.45 2jtfA9 TRP 50 HB2 -0.01 0.14 -0.25 -0.04 3.23 3.07 2jtfA9 TRP 50 HB3 0.09 -0.04 -0.18 -0.04 3.23 3.06 2jtfA9 TRP 50 HD1 -0.43 -0.08 -0.38 -0.04 7.22 6.29 2jtfA9 TRP 50 HE1 -0.06 -0.02 0.02 -0.04 10.20 10.09 2jtfA9 TRP 50 HE3 -0.11 0.08 -0.01 -0.04 7.59 7.51 2jtfA9 TRP 50 HZ2 -0.27 0.01 -0.04 -0.04 7.44 7.09 2jtfA9 TRP 50 HZ3 -0.11 -0.04 -0.03 -0.04 7.13 6.91 2jtfA9 TRP 50 HH2 -0.21 0.01 -0.03 -0.04 7.19 6.91 2jtfA9 SER 51 H -0.94 0.23 -0.02 -0.55 8.46 7.18 2jtfA9 SER 51 HA -0.36 0.19 0.96 -0.75 4.49 4.53 2jtfA9 SER 51 HB2 -0.49 0.01 0.16 -0.04 3.95 3.59 2jtfA9 SER 51 HB3 -0.29 0.05 0.05 -0.04 3.93 3.70 2jtfA9 HIS 52 H -0.34 0.17 -0.25 -0.55 8.41 7.44 2jtfA9 HIS 52 HA -0.24 0.08 0.25 -0.75 4.63 3.97 2jtfA9 HIS 52 HB2 -0.69 0.20 0.13 -0.04 3.26 2.86 2jtfA9 HIS 52 HB3 0.14 -0.08 0.08 -0.04 3.20 3.30 2jtfA9 HIS 52 HD2 0.13 -0.00 -0.14 -0.04 6.97 6.92 2jtfA9 HIS 52 HE1 -0.04 0.00 0.02 -0.04 7.75 7.68 2jtfA9 ARG 53 H 0.49 0.26 0.02 -0.55 8.46 8.68 2jtfA9 ARG 53 HA 0.07 0.11 0.64 -0.75 4.34 4.40 2jtfA9 ARG 53 HB2 0.34 0.01 -0.13 -0.04 1.90 2.08 2jtfA9 ARG 53 HB3 0.16 -0.09 -0.07 -0.04 1.80 1.76 2jtfA9 ARG 53 HG2 0.06 0.06 0.06 -0.04 1.67 1.81 2jtfA9 ARG 53 HG3 0.17 -0.03 -0.42 -0.04 1.67 1.35 2jtfA9 ARG 53 HD2 0.13 0.02 0.03 -0.04 3.22 3.37 2jtfA9 ARG 53 HD3 0.12 -0.00 -0.01 -0.04 3.22 3.28 2jtfA9 TYR 54 H 0.16 0.23 0.11 -0.55 8.29 8.24 2jtfA9 TYR 54 HA 0.24 0.16 0.97 -0.75 4.56 5.17 2jtfA9 TYR 54 HB2 0.08 0.01 0.11 -0.04 3.06 3.23 2jtfA9 TYR 54 HB3 0.09 0.05 0.23 -0.04 2.98 3.30 2jtfA9 TYR 54 HD2 0.19 -0.11 0.07 -0.04 7.15 7.27 2jtfA9 TYR 54 HE2 0.23 -0.03 -0.14 -0.04 6.85 6.86 2jtfA9 ASP 55 H 0.14 -0.05 -0.41 -0.55 8.40 7.54 2jtfA9 ASP 55 HA -0.12 0.23 0.77 -0.75 4.63 4.76 2jtfA9 ASP 55 HB2 0.05 -0.04 0.15 -0.04 2.71 2.82 2jtfA9 ASP 55 HB3 -0.06 0.02 0.06 -0.04 2.70 2.68 2jtfA9 GLU 56 H -0.13 0.66 -0.06 -0.55 8.60 8.52 2jtfA9 GLU 56 HA 0.06 0.20 0.97 -0.75 4.29 4.77 2jtfA9 GLU 56 HB2 0.21 0.08 -0.03 -0.04 2.09 2.31 2jtfA9 GLU 56 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 2jtfA9 GLU 56 HG2 0.14 -0.02 -0.08 -0.04 2.34 2.34 2jtfA9 GLU 56 HG3 0.06 -0.00 -0.25 -0.04 2.34 2.11 2jtfA9 TRP 57 H 0.16 0.20 0.09 -0.55 7.97 7.87 2jtfA9 TRP 57 HA -0.14 0.39 1.00 -0.75 4.62 5.12 2jtfA9 TRP 57 HB2 -0.11 -0.00 0.10 -0.04 3.23 3.18 2jtfA9 TRP 57 HB3 -0.22 -0.02 -0.14 -0.04 3.23 2.81 2jtfA9 TRP 57 HD1 -0.02 0.03 -0.12 -0.04 7.22 7.07 2jtfA9 TRP 57 HE1 -0.02 0.02 -0.12 -0.04 10.20 10.04 2jtfA9 TRP 57 HE3 -0.21 0.01 -0.47 -0.04 7.59 6.87 2jtfA9 TRP 57 HZ2 -0.04 0.02 -0.11 -0.04 7.44 7.28 2jtfA9 TRP 57 HZ3 -0.16 -0.01 -0.35 -0.04 7.13 6.56 2jtfA9 TRP 57 HH2 -0.07 -0.00 -0.19 -0.04 7.19 6.89 2jtfA9 ILE 58 H -0.05 0.61 0.24 -0.55 8.25 8.50 2jtfA9 ILE 58 HA -0.04 0.19 0.99 -0.75 4.18 4.57 2jtfA9 ILE 58 HB -0.06 -0.02 -0.04 -0.04 1.89 1.73 2jtfA9 ILE 58 HG12 0.05 0.08 -0.22 -0.04 1.49 1.36 2jtfA9 ILE 58 HG13 -0.05 -0.07 -0.44 -0.04 1.21 0.62 2jtfA9 ILE 58 HG23 0.08 0.09 -0.02 -0.04 0.93 1.04 2jtfA9 ILE 58 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.75 2jtfA9 TYR 59 H 0.02 0.14 0.11 -0.55 8.29 8.02 2jtfA9 TYR 59 HA -0.29 0.18 0.86 -0.75 4.56 4.56 2jtfA9 TYR 59 HB2 0.01 -0.11 -0.03 -0.04 3.06 2.88 2jtfA9 TYR 59 HB3 -0.07 0.23 0.02 -0.04 2.98 3.12 2jtfA9 TYR 59 HD2 -0.05 0.06 -0.08 -0.04 7.15 7.04 2jtfA9 TYR 59 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.71 2jtfA9 TRP 60 H -0.55 0.38 0.10 -0.55 7.97 7.35 2jtfA9 TRP 60 HA 0.07 -0.04 0.52 -0.75 4.62 4.41 2jtfA9 TRP 60 HB2 0.04 0.05 -0.05 -0.04 3.23 3.22 2jtfA9 TRP 60 HB3 0.02 -0.06 -0.01 -0.04 3.23 3.15 2jtfA9 TRP 60 HD1 0.10 0.04 0.09 -0.04 7.22 7.41 2jtfA9 TRP 60 HE1 0.13 0.08 0.07 -0.04 10.20 10.44 2jtfA9 TRP 60 HE3 -0.00 -0.03 -0.12 -0.04 7.59 7.39 2jtfA9 TRP 60 HZ2 0.21 0.05 0.05 -0.04 7.44 7.71 2jtfA9 TRP 60 HZ3 0.10 -0.03 -0.16 -0.04 7.13 7.00 2jtfA9 TRP 60 HH2 0.26 -0.06 -0.09 -0.04 7.19 7.26 2jtfA9 ASP 61 H 0.24 0.12 0.17 -0.55 8.40 8.38 2jtfA9 ASP 61 HA 0.19 -0.11 0.55 -0.75 4.63 4.50 2jtfA9 ASP 61 HB2 0.11 -0.03 0.13 -0.04 2.71 2.89 2jtfA9 ASP 61 HB3 0.11 0.13 0.24 -0.04 2.70 3.14 2jtfA9 SER 62 H 0.17 0.03 0.03 -0.55 8.46 8.15 2jtfA9 SER 62 HA 0.08 0.27 0.80 -0.75 4.49 4.89 2jtfA9 SER 62 HB2 0.14 0.10 -0.25 -0.04 3.95 3.90 2jtfA9 SER 62 HB3 0.22 -0.08 0.00 -0.04 3.93 4.03 2jtfA9 ASN 63 H 0.14 -0.11 0.04 -0.55 8.53 8.05 2jtfA9 ASN 63 HA 0.08 0.22 0.74 -0.75 4.76 5.05 2jtfA9 ASN 63 HB2 0.07 0.05 0.01 -0.04 2.88 2.97 2jtfA9 ASN 63 HB3 0.09 0.19 -0.08 -0.04 2.79 2.94 2jtfA9 ASN 63 HD21 0.11 0.09 -0.05 -0.04 7.03 7.15 2jtfA9 ASN 63 HD22 0.12 -0.01 -0.01 -0.04 7.74 7.80 2jtfA9 ARG 64 H 0.10 0.08 0.17 -0.55 8.46 8.26 2jtfA9 ARG 64 HA 0.07 0.24 0.70 -0.75 4.34 4.60 2jtfA9 ARG 64 HB2 -0.39 0.10 0.29 -0.04 1.90 1.85 2jtfA9 ARG 64 HB3 -0.08 0.05 -0.15 -0.04 1.80 1.58 2jtfA9 ARG 64 HG2 -0.16 -0.29 0.06 -0.04 1.67 1.24 2jtfA9 ARG 64 HG3 -0.11 0.28 0.02 -0.04 1.67 1.82 2jtfA9 ARG 64 HD2 0.04 0.03 -0.06 -0.04 3.22 3.19 2jtfA9 ARG 64 HD3 0.05 -0.07 -0.08 -0.04 3.22 3.08 2jtfA9 LEU 65 H 0.23 -0.02 0.15 -0.55 8.37 8.18 2jtfA9 LEU 65 HA 0.30 0.37 1.21 -0.75 4.35 5.47 2jtfA9 LEU 65 HB2 0.10 -0.00 -0.05 -0.04 1.64 1.64 2jtfA9 LEU 65 HB3 0.16 -0.09 0.20 -0.04 1.64 1.86 2jtfA9 LEU 65 HG 0.14 -0.10 -0.29 -0.04 1.64 1.35 2jtfA9 LEU 65 HD13 0.06 0.04 -0.22 -0.04 0.93 0.77 2jtfA9 LEU 65 HD23 0.00 0.02 -0.24 -0.04 0.89 0.64 2jtfA9 ARG 66 H 0.39 1.00 0.38 -0.55 8.46 9.68 2jtfA9 ARG 66 HA -0.03 0.16 0.96 -0.75 4.34 4.69 2jtfA9 ARG 66 HB2 -1.14 -0.06 0.01 -0.04 1.90 0.67 2jtfA9 ARG 66 HB3 -0.26 -0.01 0.19 -0.04 1.80 1.69 2jtfA9 ARG 66 HG2 -0.28 0.29 -0.04 -0.04 1.67 1.60 2jtfA9 ARG 66 HG3 -0.41 -0.05 0.05 -0.04 1.67 1.22 2jtfA9 ARG 66 HD2 -1.32 -0.06 -0.02 -0.04 3.22 1.78 2jtfA9 ARG 66 HD3 -0.55 0.03 -0.02 -0.04 3.22 2.64 2jtfA9 PRO 67 HA -0.04 -0.10 0.66 -0.51 4.44 4.46 2jtfA9 PRO 67 HB2 -0.12 0.21 0.09 -0.04 2.28 2.42 2jtfA9 PRO 67 HB3 -0.13 0.02 0.15 -0.04 2.02 2.02 2jtfA9 PRO 67 HG2 -0.03 0.11 0.03 -0.04 2.03 2.10 2jtfA9 PRO 67 HG3 0.10 -0.08 -0.00 -0.04 2.03 2.00 2jtfA9 PRO 67 HD2 -0.08 0.18 0.18 -0.04 3.68 3.93 2jtfA9 PRO 67 HD3 0.04 0.24 0.33 -0.04 3.65 4.21 2jtfA9 LEU 68 H -0.16 0.20 0.06 -0.55 8.37 7.91 2jtfA9 LEU 68 HA -0.11 0.22 0.44 -0.75 4.35 4.15 2jtfA9 LEU 68 HB2 -0.17 0.06 -0.04 -0.04 1.64 1.45 2jtfA9 LEU 68 HB3 -0.10 0.08 -0.07 -0.04 1.64 1.51 2jtfA9 LEU 68 HG -0.12 -0.03 -0.76 -0.04 1.64 0.70 2jtfA9 LEU 68 HD13 -0.11 -0.00 -0.11 -0.04 0.93 0.66 2jtfA9 LEU 68 HD23 -0.07 0.04 -0.26 -0.04 0.89 0.56 2jtfA9 GLU 69 H -0.09 0.13 0.03 -0.55 8.60 8.13 2jtfA9 GLU 69 HA -0.10 0.06 0.59 -0.75 4.29 4.09 2jtfA9 GLU 69 HB2 -0.06 0.05 0.04 -0.04 2.09 2.08 2jtfA9 GLU 69 HB3 -0.07 0.04 0.12 -0.04 1.99 2.04 2jtfA9 GLU 69 HG2 -0.06 -0.03 0.12 -0.04 2.34 2.32 2jtfA9 GLU 69 HG3 -0.05 -0.02 0.11 -0.04 2.34 2.34 2jtfA9 ARG 70 H -0.09 0.18 0.13 -0.55 8.46 8.13 2jtfA9 ARG 70 HA -0.07 0.17 0.40 -0.75 4.34 4.08 2jtfA9 ARG 70 HB2 -0.09 0.09 0.00 -0.04 1.90 1.86 2jtfA9 ARG 70 HB3 -0.07 -0.01 0.09 -0.04 1.80 1.78 2jtfA9 ARG 70 HG2 -0.05 -0.01 0.03 -0.04 1.67 1.60 2jtfA9 ARG 70 HG3 -0.06 -0.00 0.01 -0.04 1.67 1.58 2jtfA9 ARG 70 HD2 -0.05 0.00 0.02 -0.04 3.22 3.15 2jtfA9 ARG 70 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.14