============================================================================= 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 2.555 -12.560 -2.248 -99.200 -91.000 TYR 18 0.840 -3.832 14.687 6.294 -99.200 -91.000 TRP 22 1.040 -9.137 5.417 -2.324 -99.200 -91.000 TRP6 22 1.020 -8.603 3.515 -1.046 -99.200 -91.000 TYR 23 0.840 -0.649 8.219 -2.780 -99.200 -91.000 TYR 32 0.840 3.224 -15.136 2.415 -99.200 -91.000 HIS 40 0.900 8.252 1.763 -1.890 -99.200 -91.000 PHE 41 1.000 1.217 5.250 2.567 -99.200 -91.000 TRP 44 1.040 3.219 8.820 4.603 -99.200 -91.000 TRP6 44 1.020 0.878 8.704 4.424 -99.200 -91.000 HIS 46 0.900 11.170 12.925 7.823 -99.200 -91.000 TYR 48 0.840 14.125 3.255 8.506 -99.200 -91.000 TRP 51 1.040 5.710 -2.515 8.611 -99.200 -91.000 TRP6 51 1.020 6.163 -4.665 7.765 -99.200 -91.000 TYR 53 0.840 -2.625 -6.323 10.232 -99.200 -91.000 TRP 54 1.040 -1.765 -7.690 2.851 -99.200 -91.000 TRP6 54 1.020 -1.562 -9.547 1.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtfA6 ASN 7 H -0.02 0.07 0.11 -0.55 8.53 8.15 2jtfA6 ASN 7 HA -0.02 -0.04 0.11 -0.75 4.76 4.05 2jtfA6 ASN 7 HB2 -0.02 -0.00 0.03 -0.04 2.88 2.85 2jtfA6 ASN 7 HB3 -0.01 -0.01 -0.08 -0.04 2.79 2.64 2jtfA6 ASN 7 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.91 2jtfA6 ASN 7 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 2jtfA6 ARG 8 H -0.01 0.05 0.06 -0.55 8.46 8.00 2jtfA6 ARG 8 HA -0.02 0.21 1.06 -0.75 4.34 4.84 2jtfA6 ARG 8 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.84 2jtfA6 ARG 8 HB3 -0.01 0.03 0.12 -0.04 1.80 1.90 2jtfA6 ARG 8 HG2 -0.02 -0.02 0.00 -0.04 1.67 1.60 2jtfA6 ARG 8 HG3 -0.02 0.01 -0.12 -0.04 1.67 1.49 2jtfA6 ARG 8 HD2 -0.02 0.06 0.16 -0.04 3.22 3.38 2jtfA6 ARG 8 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.17 2jtfA6 PRO 9 HA -0.03 0.13 0.53 -0.51 4.44 4.56 2jtfA6 PRO 9 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 2jtfA6 PRO 9 HB3 0.01 0.02 -0.01 -0.04 2.02 1.99 2jtfA6 PRO 9 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2jtfA6 PRO 9 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2jtfA6 PRO 9 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 2jtfA6 PRO 9 HD3 -0.01 0.05 0.20 -0.04 3.65 3.85 2jtfA6 GLY 10 H -0.04 0.79 0.28 -0.55 8.43 8.91 2jtfA6 GLY 10 HA2 -0.00 0.04 0.17 -0.51 4.01 3.71 2jtfA6 GLY 10 HA3 -0.01 0.05 0.07 -0.51 4.01 3.60 2jtfA6 ILE 11 H -0.03 0.32 0.24 -0.55 8.25 8.23 2jtfA6 ILE 11 HA -0.16 0.02 0.32 -0.75 4.18 3.61 2jtfA6 ILE 11 HB -0.06 -0.13 0.25 -0.04 1.89 1.92 2jtfA6 ILE 11 HG12 -0.18 -0.04 0.04 -0.04 1.49 1.26 2jtfA6 ILE 11 HG13 -0.03 0.23 0.06 -0.04 1.21 1.42 2jtfA6 ILE 11 HG23 -0.53 0.00 -0.17 -0.04 0.93 0.19 2jtfA6 ILE 11 HD13 -0.14 0.01 -0.03 -0.04 0.88 0.68 2jtfA6 THR 12 H -0.12 0.17 0.24 -0.55 8.28 8.02 2jtfA6 THR 12 HA -0.01 0.12 0.85 -0.75 4.39 4.59 2jtfA6 THR 12 HB -0.07 -0.10 0.07 -0.04 4.32 4.18 2jtfA6 THR 12 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 2jtfA6 PHE 13 H 0.11 0.18 0.03 -0.55 8.34 8.10 2jtfA6 PHE 13 HA -0.16 0.11 0.40 -0.75 4.62 4.21 2jtfA6 PHE 13 HB2 -0.03 0.01 0.05 -0.04 3.15 3.14 2jtfA6 PHE 13 HB3 -0.04 0.02 0.20 -0.04 3.06 3.20 2jtfA6 PHE 13 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 2jtfA6 PHE 13 HE2 0.21 -0.01 -0.07 -0.04 7.38 7.46 2jtfA6 PHE 13 HZ -0.10 -0.02 -0.04 -0.04 7.32 7.12 2jtfA6 GLU 14 H -0.22 0.65 0.09 -0.55 8.60 8.58 2jtfA6 GLU 14 HA -0.14 0.08 0.54 -0.75 4.29 4.02 2jtfA6 GLU 14 HB2 -0.09 -0.07 -0.15 -0.04 2.09 1.74 2jtfA6 GLU 14 HB3 -0.07 0.12 -0.10 -0.04 1.99 1.90 2jtfA6 GLU 14 HG2 -0.00 0.07 0.01 -0.04 2.34 2.38 2jtfA6 GLU 14 HG3 -0.00 -0.11 -0.61 -0.04 2.34 1.58 2jtfA6 ILE 15 H -0.14 0.16 0.07 -0.55 8.25 7.79 2jtfA6 ILE 15 HA -0.18 -0.01 0.53 -0.75 4.18 3.77 2jtfA6 ILE 15 HB -0.08 -0.01 0.15 -0.04 1.89 1.91 2jtfA6 ILE 15 HG12 -0.14 -0.02 -0.11 -0.04 1.49 1.18 2jtfA6 ILE 15 HG13 -0.15 -0.09 0.01 -0.04 1.21 0.94 2jtfA6 ILE 15 HG23 -0.06 0.04 -0.10 -0.04 0.93 0.77 2jtfA6 ILE 15 HD13 -0.05 0.02 0.06 -0.04 0.88 0.87 2jtfA6 GLY 16 H -0.16 0.35 0.30 -0.55 8.43 8.37 2jtfA6 GLY 16 HA2 -0.11 0.06 0.37 -0.51 4.01 3.82 2jtfA6 GLY 16 HA3 -0.07 0.16 0.80 -0.51 4.01 4.39 2jtfA6 ALA 17 H -0.17 0.37 -0.11 -0.55 8.40 7.95 2jtfA6 ALA 17 HA -0.11 0.10 0.52 -0.75 4.34 4.10 2jtfA6 ALA 17 HB3 -0.13 0.00 0.09 -0.04 1.41 1.33 2jtfA6 ARG 18 H -0.10 0.13 0.18 -0.55 8.46 8.12 2jtfA6 ARG 18 HA -0.16 0.57 0.77 -0.75 4.34 4.77 2jtfA6 ARG 18 HB2 -0.07 -0.03 0.22 -0.04 1.90 1.99 2jtfA6 ARG 18 HB3 -0.07 -0.03 0.05 -0.04 1.80 1.71 2jtfA6 ARG 18 HG2 -0.10 0.10 -0.05 -0.04 1.67 1.59 2jtfA6 ARG 18 HG3 -0.08 -0.02 0.06 -0.04 1.67 1.59 2jtfA6 ARG 18 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.10 2jtfA6 ARG 18 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 2jtfA6 LEU 19 H -0.18 0.53 0.18 -0.55 8.37 8.35 2jtfA6 LEU 19 HA -0.07 0.08 0.59 -0.75 4.35 4.19 2jtfA6 LEU 19 HB2 -0.10 0.07 0.08 -0.04 1.64 1.65 2jtfA6 LEU 19 HB3 -0.19 -0.05 -0.07 -0.04 1.64 1.29 2jtfA6 LEU 19 HG -0.24 -0.03 -0.16 -0.04 1.64 1.16 2jtfA6 LEU 19 HD13 -0.31 0.06 -0.39 -0.04 0.93 0.26 2jtfA6 LEU 19 HD23 -0.21 -0.02 -0.43 -0.04 0.89 0.19 2jtfA6 GLU 20 H 0.04 0.53 0.21 -0.55 8.60 8.84 2jtfA6 GLU 20 HA 0.14 0.36 1.06 -0.75 4.29 5.10 2jtfA6 GLU 20 HB2 0.17 0.06 0.12 -0.04 2.09 2.40 2jtfA6 GLU 20 HB3 0.46 -0.04 -0.17 -0.04 1.99 2.20 2jtfA6 GLU 20 HG2 0.11 -0.01 -0.46 -0.04 2.34 1.93 2jtfA6 GLU 20 HG3 0.05 0.08 -0.64 -0.04 2.34 1.78 2jtfA6 ALA 21 H 0.18 0.71 0.26 -0.55 8.40 9.01 2jtfA6 ALA 21 HA 0.02 0.24 1.02 -0.75 4.34 4.86 2jtfA6 ALA 21 HB3 -0.08 -0.02 -0.01 -0.04 1.41 1.26 2jtfA6 LEU 22 H -0.56 0.91 0.29 -0.55 8.37 8.46 2jtfA6 LEU 22 HA -0.73 0.33 0.65 -0.75 4.35 3.84 2jtfA6 LEU 22 HB2 -3.66 0.01 0.02 -0.04 1.64 -2.03 2jtfA6 LEU 22 HB3 -1.18 -0.03 0.27 -0.04 1.64 0.65 2jtfA6 LEU 22 HG -1.09 0.03 -0.06 -0.04 1.64 0.47 2jtfA6 LEU 22 HD13 -0.29 -0.00 -0.18 -0.04 0.93 0.43 2jtfA6 LEU 22 HD23 -0.61 -0.01 -0.28 -0.04 0.89 -0.04 2jtfA6 ASP 23 H -0.61 0.63 0.28 -0.55 8.40 8.15 2jtfA6 ASP 23 HA 0.11 0.19 0.70 -0.75 4.63 4.88 2jtfA6 ASP 23 HB2 0.22 -0.03 0.16 -0.04 2.71 3.02 2jtfA6 ASP 23 HB3 -0.41 0.09 0.12 -0.04 2.70 2.46 2jtfA6 TYR 24 H 0.53 0.16 0.17 -0.55 8.29 8.60 2jtfA6 TYR 24 HA -0.03 0.14 0.30 -0.75 4.56 4.22 2jtfA6 TYR 24 HB2 -0.11 0.03 0.13 -0.04 3.06 3.07 2jtfA6 TYR 24 HB3 -0.03 -0.05 0.09 -0.04 2.98 2.95 2jtfA6 TYR 24 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.98 2jtfA6 TYR 24 HE2 -0.06 0.02 -0.02 -0.04 6.85 6.74 2jtfA6 LEU 25 H 0.08 -0.04 -0.56 -0.55 8.37 7.30 2jtfA6 LEU 25 HA -0.17 0.20 0.59 -0.75 4.35 4.22 2jtfA6 LEU 25 HB2 0.05 -0.10 -0.05 -0.04 1.64 1.50 2jtfA6 LEU 25 HB3 0.02 0.08 0.03 -0.04 1.64 1.73 2jtfA6 LEU 25 HG 0.14 0.03 -0.03 -0.04 1.64 1.74 2jtfA6 LEU 25 HD13 0.04 0.03 -0.05 -0.04 0.93 0.92 2jtfA6 LEU 25 HD23 0.30 -0.05 -0.12 -0.04 0.89 0.99 2jtfA6 GLN 26 H -0.14 0.40 -0.30 -0.55 8.47 7.89 2jtfA6 GLN 26 HA -0.19 0.11 0.30 -0.75 4.36 3.83 2jtfA6 GLN 26 HB2 -0.12 0.06 -0.36 -0.04 2.15 1.69 2jtfA6 GLN 26 HB3 -0.06 -0.02 0.19 -0.04 2.02 2.09 2jtfA6 GLN 26 HG2 -0.07 -0.01 -0.04 -0.04 2.40 2.23 2jtfA6 GLN 26 HG3 -0.09 -0.03 -0.04 -0.04 2.39 2.19 2jtfA6 GLN 26 HE21 -0.09 -0.03 -0.03 -0.04 6.97 6.78 2jtfA6 GLN 26 HE22 -0.08 -0.02 -0.04 -0.04 7.69 7.52 2jtfA6 LYS 27 H -0.30 0.22 0.06 -0.55 8.42 7.84 2jtfA6 LYS 27 HA -0.05 0.22 0.69 -0.75 4.32 4.44 2jtfA6 LYS 27 HB2 -0.42 -0.16 0.05 -0.04 1.87 1.30 2jtfA6 LYS 27 HB3 -0.02 0.07 -0.14 -0.04 1.79 1.67 2jtfA6 LYS 27 HG2 0.02 0.11 -0.03 -0.04 1.46 1.52 2jtfA6 LYS 27 HG3 -0.04 0.05 -0.55 -0.04 1.46 0.88 2jtfA6 LYS 27 HD2 0.16 -0.11 -0.10 -0.04 1.69 1.60 2jtfA6 LYS 27 HD3 0.16 0.01 -0.07 -0.04 1.68 1.75 2jtfA6 LYS 27 HE2 0.05 0.05 -0.08 -0.04 2.99 2.97 2jtfA6 LYS 27 HE3 0.10 -0.02 -0.05 -0.04 2.99 2.97 2jtfA6 TRP 28 H 0.18 0.23 -0.02 -0.55 7.97 7.81 2jtfA6 TRP 28 HA -0.05 0.15 0.61 -0.75 4.62 4.57 2jtfA6 TRP 28 HB2 0.00 0.01 0.15 -0.04 3.23 3.35 2jtfA6 TRP 28 HB3 0.01 0.04 -0.03 -0.04 3.23 3.21 2jtfA6 TRP 28 HD1 -0.01 0.01 -0.04 -0.04 7.22 7.14 2jtfA6 TRP 28 HE1 0.01 0.02 -0.06 -0.04 10.20 10.13 2jtfA6 TRP 28 HE3 0.02 -0.06 -0.36 -0.04 7.59 7.15 2jtfA6 TRP 28 HZ2 0.03 0.02 -0.08 -0.04 7.44 7.38 2jtfA6 TRP 28 HZ3 0.04 -0.05 -0.52 -0.04 7.13 6.56 2jtfA6 TRP 28 HH2 0.05 0.01 -0.47 -0.04 7.19 6.74 2jtfA6 TYR 29 H 0.06 0.74 0.17 -0.55 8.29 8.71 2jtfA6 TYR 29 HA 0.08 0.31 1.06 -0.75 4.56 5.25 2jtfA6 TYR 29 HB2 0.01 0.09 0.03 -0.04 3.06 3.15 2jtfA6 TYR 29 HB3 0.04 -0.03 -0.14 -0.04 2.98 2.81 2jtfA6 TYR 29 HD2 -0.01 0.02 0.07 -0.04 7.15 7.19 2jtfA6 TYR 29 HE2 0.04 -0.00 0.04 -0.04 6.85 6.89 2jtfA6 PRO 30 HA 0.00 0.34 0.58 -0.51 4.44 4.86 2jtfA6 PRO 30 HB2 -0.06 0.01 0.18 -0.04 2.28 2.38 2jtfA6 PRO 30 HB3 -0.03 0.00 0.08 -0.04 2.02 2.04 2jtfA6 PRO 30 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2jtfA6 PRO 30 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2jtfA6 PRO 30 HD2 0.04 0.07 0.20 -0.04 3.68 3.96 2jtfA6 PRO 30 HD3 0.13 0.18 0.25 -0.04 3.65 4.17 2jtfA6 SER 31 H -0.09 0.66 0.42 -0.55 8.46 8.91 2jtfA6 SER 31 HA -0.32 0.19 0.81 -0.75 4.49 4.41 2jtfA6 SER 31 HB2 -0.33 -0.06 -0.07 -0.04 3.95 3.44 2jtfA6 SER 31 HB3 -0.47 0.07 -0.01 -0.04 3.93 3.48 2jtfA6 ARG 32 H -0.51 0.66 0.26 -0.55 8.46 8.32 2jtfA6 ARG 32 HA -0.35 0.47 1.08 -0.75 4.34 4.78 2jtfA6 ARG 32 HB2 -1.47 -0.01 0.09 -0.04 1.90 0.47 2jtfA6 ARG 32 HB3 -0.53 0.01 -0.05 -0.04 1.80 1.19 2jtfA6 ARG 32 HG2 -0.26 -0.05 -0.27 -0.04 1.67 1.05 2jtfA6 ARG 32 HG3 -0.11 -0.02 -0.07 -0.04 1.67 1.43 2jtfA6 ARG 32 HD2 -0.16 0.29 -0.14 -0.04 3.22 3.17 2jtfA6 ARG 32 HD3 -0.20 0.09 -0.41 -0.04 3.22 2.65 2jtfA6 ILE 33 H -0.32 0.61 0.23 -0.55 8.25 8.22 2jtfA6 ILE 33 HA -0.35 0.08 0.66 -0.75 4.18 3.82 2jtfA6 ILE 33 HB -0.26 -0.07 0.36 -0.04 1.89 1.88 2jtfA6 ILE 33 HG12 -0.35 -0.05 -0.02 -0.04 1.49 1.03 2jtfA6 ILE 33 HG13 -0.29 0.13 0.05 -0.04 1.21 1.06 2jtfA6 ILE 33 HG23 -0.30 0.01 -0.31 -0.04 0.93 0.28 2jtfA6 ILE 33 HD13 -0.36 0.00 0.03 -0.04 0.88 0.51 2jtfA6 GLU 34 H -0.27 0.84 0.49 -0.55 8.60 9.12 2jtfA6 GLU 34 HA 0.01 0.18 0.87 -0.75 4.29 4.58 2jtfA6 GLU 34 HB2 -0.01 -0.01 -0.09 -0.04 2.09 1.94 2jtfA6 GLU 34 HB3 -0.26 -0.07 0.04 -0.04 1.99 1.65 2jtfA6 GLU 34 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 2jtfA6 GLU 34 HG3 -0.07 -0.01 -0.11 -0.04 2.34 2.11 2jtfA6 LYS 35 H -0.33 0.32 0.36 -0.55 8.42 8.22 2jtfA6 LYS 35 HA -0.14 0.18 0.73 -0.75 4.32 4.34 2jtfA6 LYS 35 HB2 -0.15 0.10 -0.21 -0.04 1.87 1.57 2jtfA6 LYS 35 HB3 -0.44 -0.11 0.03 -0.04 1.79 1.22 2jtfA6 LYS 35 HG2 0.07 -0.03 -0.21 -0.04 1.46 1.25 2jtfA6 LYS 35 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 2jtfA6 LYS 35 HD2 0.20 0.05 -0.05 -0.04 1.69 1.84 2jtfA6 LYS 35 HD3 0.65 -0.04 -0.09 -0.04 1.68 2.16 2jtfA6 LYS 35 HE2 0.19 -0.03 -0.09 -0.04 2.99 3.02 2jtfA6 LYS 35 HE3 0.11 0.04 -0.02 -0.04 2.99 3.08 2jtfA6 ILE 36 H -0.09 0.25 0.08 -0.55 8.25 7.94 2jtfA6 ILE 36 HA -0.07 0.14 1.03 -0.75 4.18 4.52 2jtfA6 ILE 36 HB -0.14 0.03 -0.11 -0.04 1.89 1.63 2jtfA6 ILE 36 HG12 -0.30 -0.06 -0.09 -0.04 1.49 1.00 2jtfA6 ILE 36 HG13 -0.24 0.02 0.09 -0.04 1.21 1.05 2jtfA6 ILE 36 HG23 -0.59 0.01 -0.14 -0.04 0.93 0.17 2jtfA6 ILE 36 HD13 -1.24 0.02 -0.20 -0.04 0.88 -0.58 2jtfA6 ASP 37 H 0.34 0.63 0.26 -0.55 8.40 9.08 2jtfA6 ASP 37 HA 0.08 0.16 1.00 -0.75 4.63 5.11 2jtfA6 ASP 37 HB2 0.35 0.07 0.09 -0.04 2.71 3.17 2jtfA6 ASP 37 HB3 0.26 -0.01 0.28 -0.04 2.70 3.19 2jtfA6 TYR 38 H -0.28 0.23 0.16 -0.55 8.29 7.84 2jtfA6 TYR 38 HA 0.11 0.23 0.87 -0.75 4.56 5.02 2jtfA6 TYR 38 HB2 0.13 0.09 0.06 -0.04 3.06 3.30 2jtfA6 TYR 38 HB3 0.71 0.03 -0.09 -0.04 2.98 3.59 2jtfA6 TYR 38 HD2 0.35 0.03 -0.16 -0.04 7.15 7.32 2jtfA6 TYR 38 HE2 0.23 0.03 -0.00 -0.04 6.85 7.07 2jtfA6 GLU 39 H -0.16 -0.08 0.07 -0.55 8.60 7.89 2jtfA6 GLU 39 HA 0.02 0.23 0.55 -0.75 4.29 4.34 2jtfA6 GLU 39 HB2 -0.15 0.02 0.10 -0.04 2.09 2.02 2jtfA6 GLU 39 HB3 -0.09 -0.10 0.13 -0.04 1.99 1.89 2jtfA6 GLU 39 HG2 -0.02 0.05 -0.14 -0.04 2.34 2.18 2jtfA6 GLU 39 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 2jtfA6 GLU 40 H -0.02 -0.14 -0.10 -0.55 8.60 7.79 2jtfA6 GLU 40 HA 0.02 0.23 0.61 -0.75 4.29 4.39 2jtfA6 GLU 40 HB2 -0.04 0.00 0.00 -0.04 2.09 2.02 2jtfA6 GLU 40 HB3 -0.05 -0.10 -0.03 -0.04 1.99 1.77 2jtfA6 GLU 40 HG2 -0.10 -0.02 -0.09 -0.04 2.34 2.08 2jtfA6 GLU 40 HG3 -0.15 0.04 -0.23 -0.04 2.34 1.97 2jtfA6 GLY 41 H -0.00 -0.28 -0.51 -0.55 8.43 7.08 2jtfA6 GLY 41 HA2 -0.35 0.11 0.35 -0.51 4.01 3.61 2jtfA6 GLY 41 HA3 -0.39 0.15 0.36 -0.51 4.01 3.62 2jtfA6 LYS 42 H 0.23 0.27 0.13 -0.55 8.42 8.49 2jtfA6 LYS 42 HA 0.40 0.14 0.66 -0.75 4.32 4.77 2jtfA6 LYS 42 HB2 0.08 -0.06 -0.34 -0.04 1.87 1.51 2jtfA6 LYS 42 HB3 -1.11 0.11 -0.31 -0.04 1.79 0.44 2jtfA6 LYS 42 HG2 -0.24 -0.05 -0.24 -0.04 1.46 0.88 2jtfA6 LYS 42 HG3 0.29 -0.06 -0.14 -0.04 1.46 1.51 2jtfA6 LYS 42 HD2 0.03 -0.02 -0.20 -0.04 1.69 1.46 2jtfA6 LYS 42 HD3 -0.37 0.07 -0.17 -0.04 1.68 1.17 2jtfA6 LYS 42 HE2 -0.23 -0.02 -0.09 -0.04 2.99 2.60 2jtfA6 LYS 42 HE3 -0.64 -0.03 -0.10 -0.04 2.99 2.17 2jtfA6 MET 43 H 0.31 0.87 0.39 -0.55 8.47 9.49 2jtfA6 MET 43 HA 0.01 0.13 1.20 -0.75 4.52 5.11 2jtfA6 MET 43 HB2 -0.41 -0.05 0.07 -0.04 2.15 1.73 2jtfA6 MET 43 HB3 -0.43 -0.00 0.13 -0.04 2.03 1.68 2jtfA6 MET 43 HG2 -0.35 0.19 0.06 -0.04 2.63 2.50 2jtfA6 MET 43 HG3 -0.51 -0.02 -0.04 -0.04 2.56 1.95 2jtfA6 MET 43 HE3 -0.21 0.00 -0.02 -0.04 2.10 1.83 2jtfA6 LEU 44 H -0.52 0.64 0.37 -0.55 8.37 8.32 2jtfA6 LEU 44 HA -0.67 0.19 0.91 -0.75 4.35 4.01 2jtfA6 LEU 44 HB2 -2.60 0.02 0.04 -0.04 1.64 -0.94 2jtfA6 LEU 44 HB3 -0.80 -0.17 0.25 -0.04 1.64 0.88 2jtfA6 LEU 44 HG -0.39 -0.03 -0.29 -0.04 1.64 0.89 2jtfA6 LEU 44 HD13 -0.73 0.08 -0.24 -0.04 0.93 0.01 2jtfA6 LEU 44 HD23 -0.36 0.03 -0.12 -0.04 0.89 0.40 2jtfA6 VAL 45 H -0.25 0.86 0.43 -0.55 8.24 8.72 2jtfA6 VAL 45 HA -0.36 0.19 1.08 -0.75 4.13 4.28 2jtfA6 VAL 45 HB -0.37 -0.02 -0.11 -0.04 2.12 1.58 2jtfA6 VAL 45 HG13 -0.36 0.01 0.07 -0.04 0.97 0.64 2jtfA6 VAL 45 HG23 -0.81 -0.01 -0.31 -0.04 0.95 -0.23 2jtfA6 HIS 46 H -0.40 0.88 0.31 -0.55 8.41 8.67 2jtfA6 HIS 46 HA -0.12 0.05 1.14 -0.75 4.63 4.95 2jtfA6 HIS 46 HB2 -0.11 0.10 0.11 -0.04 3.26 3.32 2jtfA6 HIS 46 HB3 -0.12 -0.05 0.07 -0.04 3.20 3.05 2jtfA6 HIS 46 HD2 -0.13 0.07 -0.02 -0.04 6.97 6.85 2jtfA6 HIS 46 HE1 -0.12 0.06 -0.09 -0.04 7.75 7.56 2jtfA6 PHE 47 H 0.06 0.16 0.12 -0.55 8.34 8.13 2jtfA6 PHE 47 HA -0.33 0.03 0.39 -0.75 4.62 3.97 2jtfA6 PHE 47 HB2 -0.86 0.38 0.18 -0.04 3.15 2.81 2jtfA6 PHE 47 HB3 -0.49 -0.26 0.18 -0.04 3.06 2.45 2jtfA6 PHE 47 HD2 -0.43 0.02 0.02 -0.04 7.28 6.85 2jtfA6 PHE 47 HE2 -0.12 0.02 -0.09 -0.04 7.38 7.16 2jtfA6 PHE 47 HZ 0.04 0.00 -0.09 -0.04 7.32 7.24 2jtfA6 GLU 48 H -0.64 0.04 0.17 -0.55 8.60 7.63 2jtfA6 GLU 48 HA -0.23 0.25 0.66 -0.75 4.29 4.22 2jtfA6 GLU 48 HB2 -0.68 0.16 0.05 -0.04 2.09 1.57 2jtfA6 GLU 48 HB3 -1.58 -0.11 0.09 -0.04 1.99 0.36 2jtfA6 GLU 48 HG2 -0.15 -0.01 -0.20 -0.04 2.34 1.93 2jtfA6 GLU 48 HG3 -0.19 0.04 0.05 -0.04 2.34 2.20 2jtfA6 ARG 49 H 0.06 -0.10 0.07 -0.55 8.46 7.93 2jtfA6 ARG 49 HA 0.12 0.24 0.56 -0.75 4.34 4.51 2jtfA6 ARG 49 HB2 0.45 0.00 0.05 -0.04 1.90 2.36 2jtfA6 ARG 49 HB3 0.40 -0.11 0.09 -0.04 1.80 2.14 2jtfA6 ARG 49 HG2 0.18 0.08 0.03 -0.04 1.67 1.92 2jtfA6 ARG 49 HG3 0.23 -0.03 -0.02 -0.04 1.67 1.81 2jtfA6 ARG 49 HD2 0.35 -0.09 -0.14 -0.04 3.22 3.30 2jtfA6 ARG 49 HD3 0.25 0.05 -0.32 -0.04 3.22 3.16 2jtfA6 TRP 50 H 0.00 -0.04 -0.06 -0.55 7.97 7.33 2jtfA6 TRP 50 HA 0.04 0.34 1.02 -0.75 4.62 5.26 2jtfA6 TRP 50 HB2 -0.03 0.02 0.01 -0.04 3.23 3.19 2jtfA6 TRP 50 HB3 -0.02 -0.02 -0.19 -0.04 3.23 2.96 2jtfA6 TRP 50 HD1 -0.02 -0.07 -0.32 -0.04 7.22 6.77 2jtfA6 TRP 50 HE1 -0.20 0.05 -0.13 -0.04 10.20 9.88 2jtfA6 TRP 50 HE3 -0.10 0.00 -0.00 -0.04 7.59 7.45 2jtfA6 TRP 50 HZ2 -0.66 0.05 -0.04 -0.04 7.44 6.74 2jtfA6 TRP 50 HZ3 -0.18 -0.45 0.16 -0.04 7.13 6.61 2jtfA6 TRP 50 HH2 -0.39 0.08 0.02 -0.04 7.19 6.86 2jtfA6 SER 51 H 0.30 0.20 -0.11 -0.55 8.46 8.30 2jtfA6 SER 51 HA 0.32 -0.10 0.32 -0.75 4.49 4.27 2jtfA6 SER 51 HB2 0.07 0.17 0.40 -0.04 3.95 4.55 2jtfA6 SER 51 HB3 0.04 0.06 0.07 -0.04 3.93 4.06 2jtfA6 HIS 52 H 0.28 -0.05 0.20 -0.55 8.41 8.29 2jtfA6 HIS 52 HA 0.01 0.26 0.91 -0.75 4.63 5.06 2jtfA6 HIS 52 HB2 0.04 -0.01 0.04 -0.04 3.26 3.30 2jtfA6 HIS 52 HB3 0.03 -0.05 0.08 -0.04 3.20 3.21 2jtfA6 HIS 52 HD2 0.01 0.03 0.06 -0.04 6.97 7.02 2jtfA6 HIS 52 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2jtfA6 ARG 53 H 0.19 -0.18 0.18 -0.55 8.46 8.10 2jtfA6 ARG 53 HA 0.05 0.26 0.82 -0.75 4.34 4.72 2jtfA6 ARG 53 HB2 0.20 -0.04 0.15 -0.04 1.90 2.17 2jtfA6 ARG 53 HB3 0.15 0.04 0.08 -0.04 1.80 2.03 2jtfA6 ARG 53 HG2 0.18 -0.15 0.06 -0.04 1.67 1.71 2jtfA6 ARG 53 HG3 0.23 0.10 -0.21 -0.04 1.67 1.75 2jtfA6 ARG 53 HD2 0.18 0.08 -0.02 -0.04 3.22 3.41 2jtfA6 ARG 53 HD3 0.10 -0.00 0.00 -0.04 3.22 3.28 2jtfA6 TYR 54 H 0.37 0.15 0.07 -0.55 8.29 8.33 2jtfA6 TYR 54 HA 0.05 0.16 0.48 -0.75 4.56 4.50 2jtfA6 TYR 54 HB2 0.12 -0.01 0.17 -0.04 3.06 3.30 2jtfA6 TYR 54 HB3 0.10 0.01 0.13 -0.04 2.98 3.18 2jtfA6 TYR 54 HD2 0.04 -0.04 0.02 -0.04 7.15 7.14 2jtfA6 TYR 54 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2jtfA6 ASP 55 H 0.13 0.58 -0.17 -0.55 8.40 8.38 2jtfA6 ASP 55 HA 0.21 -0.03 0.32 -0.75 4.63 4.38 2jtfA6 ASP 55 HB2 -0.01 0.07 -0.22 -0.04 2.71 2.52 2jtfA6 ASP 55 HB3 0.03 0.30 0.17 -0.04 2.70 3.16 2jtfA6 GLU 56 H 0.13 0.59 0.32 -0.55 8.60 9.09 2jtfA6 GLU 56 HA 0.32 0.17 0.81 -0.75 4.29 4.84 2jtfA6 GLU 56 HB2 0.53 0.02 -0.17 -0.04 2.09 2.42 2jtfA6 GLU 56 HB3 0.68 -0.03 0.11 -0.04 1.99 2.70 2jtfA6 GLU 56 HG2 0.42 -0.04 -0.27 -0.04 2.34 2.41 2jtfA6 GLU 56 HG3 0.35 0.01 0.05 -0.04 2.34 2.71 2jtfA6 TRP 57 H 0.50 0.19 0.14 -0.55 7.97 8.25 2jtfA6 TRP 57 HA 0.08 0.15 0.76 -0.75 4.62 4.85 2jtfA6 TRP 57 HB2 0.09 0.02 0.11 -0.04 3.23 3.41 2jtfA6 TRP 57 HB3 0.04 -0.01 -0.14 -0.04 3.23 3.08 2jtfA6 TRP 57 HD1 0.10 0.03 -0.03 -0.04 7.22 7.27 2jtfA6 TRP 57 HE1 0.06 0.07 -0.06 -0.04 10.20 10.23 2jtfA6 TRP 57 HE3 -0.00 -0.02 -0.38 -0.04 7.59 7.14 2jtfA6 TRP 57 HZ2 0.02 0.04 -0.06 -0.04 7.44 7.40 2jtfA6 TRP 57 HZ3 0.01 0.00 -0.13 -0.04 7.13 6.97 2jtfA6 TRP 57 HH2 0.00 0.00 -0.08 -0.04 7.19 7.07 2jtfA6 ILE 58 H 0.19 0.86 0.41 -0.55 8.25 9.16 2jtfA6 ILE 58 HA 0.32 0.18 0.87 -0.75 4.18 4.80 2jtfA6 ILE 58 HB 0.14 0.03 0.08 -0.04 1.89 2.09 2jtfA6 ILE 58 HG12 0.22 0.02 -0.51 -0.04 1.49 1.18 2jtfA6 ILE 58 HG13 0.19 -0.01 -0.13 -0.04 1.21 1.22 2jtfA6 ILE 58 HG23 0.25 -0.02 -0.20 -0.04 0.93 0.92 2jtfA6 ILE 58 HD13 0.30 0.04 -0.09 -0.04 0.88 1.09 2jtfA6 TYR 59 H 0.51 0.21 0.09 -0.55 8.29 8.55 2jtfA6 TYR 59 HA 0.33 0.29 0.75 -0.75 4.56 5.18 2jtfA6 TYR 59 HB2 0.14 -0.10 0.16 -0.04 3.06 3.22 2jtfA6 TYR 59 HB3 0.08 0.11 0.26 -0.04 2.98 3.39 2jtfA6 TYR 59 HD2 0.07 0.03 0.03 -0.04 7.15 7.24 2jtfA6 TYR 59 HE2 0.04 0.07 -0.05 -0.04 6.85 6.87 2jtfA6 TRP 60 H 0.51 0.44 -0.63 -0.55 7.97 7.74 2jtfA6 TRP 60 HA 0.08 -0.02 0.26 -0.75 4.62 4.19 2jtfA6 TRP 60 HB2 0.13 0.23 -0.07 -0.04 3.23 3.48 2jtfA6 TRP 60 HB3 0.09 -0.02 -0.05 -0.04 3.23 3.21 2jtfA6 TRP 60 HD1 0.08 -0.06 -0.05 -0.04 7.22 7.14 2jtfA6 TRP 60 HE1 0.08 0.02 -0.54 -0.04 10.20 9.72 2jtfA6 TRP 60 HE3 0.11 0.03 -0.08 -0.04 7.59 7.60 2jtfA6 TRP 60 HZ2 0.29 -0.05 -0.46 -0.04 7.44 7.18 2jtfA6 TRP 60 HZ3 0.16 0.01 -0.08 -0.04 7.13 7.18 2jtfA6 TRP 60 HH2 0.46 -0.02 -0.13 -0.04 7.19 7.46 2jtfA6 ASP 61 H 0.34 0.86 -0.17 -0.55 8.40 8.88 2jtfA6 ASP 61 HA 0.25 -0.17 0.30 -0.75 4.63 4.25 2jtfA6 ASP 61 HB2 0.18 -0.00 0.14 -0.04 2.71 2.99 2jtfA6 ASP 61 HB3 0.21 0.16 0.10 -0.04 2.70 3.13 2jtfA6 SER 62 H 0.22 -0.05 -0.01 -0.55 8.46 8.08 2jtfA6 SER 62 HA 0.12 0.31 0.81 -0.75 4.49 4.97 2jtfA6 SER 62 HB2 0.19 0.14 -0.03 -0.04 3.95 4.21 2jtfA6 SER 62 HB3 0.21 -0.15 0.05 -0.04 3.93 3.99 2jtfA6 ASN 63 H 0.19 -0.04 -0.03 -0.55 8.53 8.10 2jtfA6 ASN 63 HA 0.12 0.22 0.70 -0.75 4.76 5.03 2jtfA6 ASN 63 HB2 0.11 0.06 0.01 -0.04 2.88 3.02 2jtfA6 ASN 63 HB3 0.11 0.21 -0.04 -0.04 2.79 3.03 2jtfA6 ASN 63 HD21 0.15 0.12 -0.06 -0.04 7.03 7.20 2jtfA6 ASN 63 HD22 0.22 -0.01 -0.02 -0.04 7.74 7.89 2jtfA6 ARG 64 H 0.14 0.06 0.13 -0.55 8.46 8.24 2jtfA6 ARG 64 HA -0.06 0.30 0.89 -0.75 4.34 4.71 2jtfA6 ARG 64 HB2 -0.35 0.11 0.26 -0.04 1.90 1.88 2jtfA6 ARG 64 HB3 -0.02 -0.01 -0.07 -0.04 1.80 1.66 2jtfA6 ARG 64 HG2 -0.04 -0.23 -0.05 -0.04 1.67 1.31 2jtfA6 ARG 64 HG3 0.08 0.23 0.01 -0.04 1.67 1.95 2jtfA6 ARG 64 HD2 0.16 -0.11 -0.03 -0.04 3.22 3.20 2jtfA6 ARG 64 HD3 0.31 -0.02 -0.11 -0.04 3.22 3.36 2jtfA6 LEU 65 H 0.25 -0.05 0.03 -0.55 8.37 8.06 2jtfA6 LEU 65 HA 0.24 0.32 1.02 -0.75 4.35 5.18 2jtfA6 LEU 65 HB2 0.20 -0.33 -0.06 -0.04 1.64 1.41 2jtfA6 LEU 65 HB3 0.21 0.46 -0.33 -0.04 1.64 1.94 2jtfA6 LEU 65 HG 0.09 -0.11 -0.12 -0.04 1.64 1.46 2jtfA6 LEU 65 HD13 0.00 0.12 -0.06 -0.04 0.93 0.96 2jtfA6 LEU 65 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2jtfA6 ARG 66 H 0.32 0.69 0.41 -0.55 8.46 9.33 2jtfA6 ARG 66 HA 0.16 0.19 0.76 -0.75 4.34 4.70 2jtfA6 ARG 66 HB2 -0.15 -0.04 -0.08 -0.04 1.90 1.59 2jtfA6 ARG 66 HB3 0.02 -0.08 0.12 -0.04 1.80 1.82 2jtfA6 ARG 66 HG2 -0.02 0.35 0.03 -0.04 1.67 1.98 2jtfA6 ARG 66 HG3 -0.07 -0.04 0.10 -0.04 1.67 1.63 2jtfA6 ARG 66 HD2 -0.16 -0.01 -0.03 -0.04 3.22 2.98 2jtfA6 ARG 66 HD3 -0.43 -0.08 -0.03 -0.04 3.22 2.64 2jtfA6 PRO 67 HA 0.03 -0.11 0.74 -0.51 4.44 4.59 2jtfA6 PRO 67 HB2 0.11 0.21 0.01 -0.04 2.28 2.57 2jtfA6 PRO 67 HB3 0.18 -0.01 0.13 -0.04 2.02 2.28 2jtfA6 PRO 67 HG2 0.19 0.08 -0.02 -0.04 2.03 2.24 2jtfA6 PRO 67 HG3 0.29 -0.02 -0.10 -0.04 2.03 2.15 2jtfA6 PRO 67 HD2 0.09 0.16 0.15 -0.04 3.68 4.03 2jtfA6 PRO 67 HD3 0.17 0.22 0.04 -0.04 3.65 4.04 2jtfA6 LEU 68 H 0.04 0.24 0.03 -0.55 8.37 8.13 2jtfA6 LEU 68 HA -0.01 0.26 0.45 -0.75 4.35 4.30 2jtfA6 LEU 68 HB2 -0.01 0.15 -0.55 -0.04 1.64 1.19 2jtfA6 LEU 68 HB3 0.02 -0.15 -0.01 -0.04 1.64 1.45 2jtfA6 LEU 68 HG -0.00 -0.35 0.08 -0.04 1.64 1.32 2jtfA6 LEU 68 HD13 -0.02 0.17 -0.48 -0.04 0.93 0.57 2jtfA6 LEU 68 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.86 2jtfA6 GLU 69 H -0.00 0.22 0.04 -0.55 8.60 8.31 2jtfA6 GLU 69 HA -0.00 0.14 0.48 -0.75 4.29 4.15 2jtfA6 GLU 69 HB2 -0.00 0.04 0.09 -0.04 2.09 2.17 2jtfA6 GLU 69 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 2jtfA6 GLU 69 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 2jtfA6 GLU 69 HG3 0.00 -0.05 -0.29 -0.04 2.34 1.97 2jtfA6 ARG 70 H 0.03 -0.08 -0.61 -0.55 8.46 7.25 2jtfA6 ARG 70 HA 0.05 0.02 0.08 -0.75 4.34 3.73 2jtfA6 ARG 70 HB2 0.04 0.21 0.02 -0.04 1.90 2.13 2jtfA6 ARG 70 HB3 0.05 -0.03 0.02 -0.04 1.80 1.81 2jtfA6 ARG 70 HG2 0.12 -0.07 -0.10 -0.04 1.67 1.58 2jtfA6 ARG 70 HG3 0.07 0.19 -0.40 -0.04 1.67 1.49 2jtfA6 ARG 70 HD2 0.11 -0.04 -0.05 -0.04 3.22 3.20 2jtfA6 ARG 70 HD3 0.13 -0.01 -0.07 -0.04 3.22 3.23