============================================================================= 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 -0.510 -11.806 -1.613 -99.200 -91.000 TYR 18 0.840 0.479 14.313 1.809 -99.200 -91.000 TRP 22 1.040 -9.363 5.072 -2.722 -99.200 -91.000 TRP6 22 1.020 -9.030 3.502 -1.009 -99.200 -91.000 TYR 23 0.840 -1.579 8.062 -1.785 -99.200 -91.000 TYR 32 0.840 3.517 -14.922 2.748 -99.200 -91.000 HIS 40 0.900 8.336 1.559 -1.409 -99.200 -91.000 PHE 41 1.000 1.251 4.929 2.675 -99.200 -91.000 TRP 44 1.040 3.195 8.068 4.930 -99.200 -91.000 TRP6 44 1.020 0.881 8.174 5.243 -99.200 -91.000 HIS 46 0.900 2.160 11.702 8.349 -99.200 -91.000 TYR 48 0.840 8.522 10.005 1.611 -99.200 -91.000 TRP 51 1.040 5.938 -2.686 7.809 -99.200 -91.000 TRP6 51 1.020 6.196 -4.785 6.778 -99.200 -91.000 TYR 53 0.840 -3.231 -5.013 10.107 -99.200 -91.000 TRP 54 1.040 -3.427 -9.411 3.418 -99.200 -91.000 TRP6 54 1.020 -1.425 -9.051 2.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtfA19 ASN 7 H -0.00 0.12 0.09 -0.55 8.53 8.19 2jtfA19 ASN 7 HA -0.00 0.01 0.15 -0.75 4.76 4.15 2jtfA19 ASN 7 HB2 0.00 -0.00 0.04 -0.04 2.88 2.88 2jtfA19 ASN 7 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.77 2jtfA19 ASN 7 HD21 0.00 0.01 -0.16 -0.04 7.03 6.84 2jtfA19 ASN 7 HD22 -0.00 -0.02 -0.14 -0.04 7.74 7.54 2jtfA19 ARG 8 H -0.01 0.07 0.06 -0.55 8.46 8.04 2jtfA19 ARG 8 HA -0.01 0.08 0.32 -0.75 4.34 3.98 2jtfA19 ARG 8 HB2 -0.01 -0.06 0.11 -0.04 1.90 1.89 2jtfA19 ARG 8 HB3 -0.01 0.04 -0.05 -0.04 1.80 1.74 2jtfA19 ARG 8 HG2 -0.01 0.04 0.04 -0.04 1.67 1.70 2jtfA19 ARG 8 HG3 -0.00 -0.05 0.09 -0.04 1.67 1.66 2jtfA19 ARG 8 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 2jtfA19 ARG 8 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 2jtfA19 PRO 9 HA -0.01 0.26 0.66 -0.51 4.44 4.83 2jtfA19 PRO 9 HB2 -0.01 -0.03 0.17 -0.04 2.28 2.37 2jtfA19 PRO 9 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 2jtfA19 PRO 9 HG2 -0.01 -0.01 0.14 -0.04 2.03 2.11 2jtfA19 PRO 9 HG3 0.00 0.11 0.14 -0.04 2.03 2.24 2jtfA19 PRO 9 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 2jtfA19 PRO 9 HD3 -0.01 0.09 0.20 -0.04 3.65 3.89 2jtfA19 GLY 10 H -0.03 1.03 0.40 -0.55 8.43 9.28 2jtfA19 GLY 10 HA2 -0.03 0.02 0.09 -0.51 4.01 3.58 2jtfA19 GLY 10 HA3 -0.04 0.11 0.32 -0.51 4.01 3.90 2jtfA19 ILE 11 H -0.02 0.17 0.18 -0.55 8.25 8.04 2jtfA19 ILE 11 HA -0.04 0.07 0.42 -0.75 4.18 3.87 2jtfA19 ILE 11 HB 0.02 -0.06 0.18 -0.04 1.89 1.98 2jtfA19 ILE 11 HG12 0.01 0.02 -0.05 -0.04 1.49 1.43 2jtfA19 ILE 11 HG13 0.03 0.20 -0.11 -0.04 1.21 1.28 2jtfA19 ILE 11 HG23 0.11 0.01 -0.19 -0.04 0.93 0.82 2jtfA19 ILE 11 HD13 0.18 0.01 -0.12 -0.04 0.88 0.91 2jtfA19 THR 12 H -0.06 0.27 0.26 -0.55 8.28 8.21 2jtfA19 THR 12 HA 0.01 0.17 0.81 -0.75 4.39 4.63 2jtfA19 THR 12 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 2jtfA19 THR 12 HG23 0.03 -0.00 -0.05 -0.04 1.22 1.15 2jtfA19 PHE 13 H 0.23 0.19 0.03 -0.55 8.34 8.24 2jtfA19 PHE 13 HA 0.05 0.10 0.38 -0.75 4.62 4.40 2jtfA19 PHE 13 HB2 -0.07 0.02 0.13 -0.04 3.15 3.19 2jtfA19 PHE 13 HB3 -0.02 0.02 0.18 -0.04 3.06 3.20 2jtfA19 PHE 13 HD2 -0.05 -0.01 -0.04 -0.04 7.28 7.13 2jtfA19 PHE 13 HE2 -0.24 -0.00 -0.08 -0.04 7.38 7.02 2jtfA19 PHE 13 HZ -1.14 0.03 -0.06 -0.04 7.32 6.10 2jtfA19 GLU 14 H 0.03 0.63 -0.59 -0.55 8.60 8.12 2jtfA19 GLU 14 HA 0.07 0.16 0.84 -0.75 4.29 4.61 2jtfA19 GLU 14 HB2 0.02 -0.05 -0.06 -0.04 2.09 1.95 2jtfA19 GLU 14 HB3 0.03 0.10 -0.11 -0.04 1.99 1.97 2jtfA19 GLU 14 HG2 0.05 -0.16 -0.40 -0.04 2.34 1.79 2jtfA19 GLU 14 HG3 0.02 0.02 -0.13 -0.04 2.34 2.22 2jtfA19 ILE 15 H 0.05 0.17 0.10 -0.55 8.25 8.02 2jtfA19 ILE 15 HA -0.00 0.08 0.53 -0.75 4.18 4.03 2jtfA19 ILE 15 HB 0.03 -0.04 0.21 -0.04 1.89 2.05 2jtfA19 ILE 15 HG12 0.04 0.05 0.06 -0.04 1.49 1.60 2jtfA19 ILE 15 HG13 0.03 -0.07 -0.22 -0.04 1.21 0.91 2jtfA19 ILE 15 HG23 0.02 0.04 -0.02 -0.04 0.93 0.93 2jtfA19 ILE 15 HD13 0.09 -0.04 -0.02 -0.04 0.88 0.88 2jtfA19 GLY 16 H -0.03 0.43 0.43 -0.55 8.43 8.71 2jtfA19 GLY 16 HA2 -0.01 0.01 0.40 -0.51 4.01 3.90 2jtfA19 GLY 16 HA3 -0.00 0.16 0.88 -0.51 4.01 4.54 2jtfA19 ALA 17 H -0.03 0.39 0.00 -0.55 8.40 8.22 2jtfA19 ALA 17 HA -0.03 0.10 0.56 -0.75 4.34 4.22 2jtfA19 ALA 17 HB3 -0.03 0.02 0.13 -0.04 1.41 1.50 2jtfA19 ARG 18 H -0.04 0.36 0.14 -0.55 8.46 8.37 2jtfA19 ARG 18 HA -0.11 0.27 1.27 -0.75 4.34 5.03 2jtfA19 ARG 18 HB2 -0.03 -0.06 -0.11 -0.04 1.90 1.66 2jtfA19 ARG 18 HB3 -0.05 0.00 -0.18 -0.04 1.80 1.52 2jtfA19 ARG 18 HG2 -0.02 -0.07 -0.14 -0.04 1.67 1.40 2jtfA19 ARG 18 HG3 -0.02 -0.03 -0.05 -0.04 1.67 1.53 2jtfA19 ARG 18 HD2 0.00 0.12 -0.04 -0.04 3.22 3.26 2jtfA19 ARG 18 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.09 2jtfA19 LEU 19 H -0.13 0.47 0.22 -0.55 8.37 8.39 2jtfA19 LEU 19 HA -0.05 -0.03 0.35 -0.75 4.35 3.86 2jtfA19 LEU 19 HB2 -0.05 0.02 -0.01 -0.04 1.64 1.55 2jtfA19 LEU 19 HB3 -0.08 -0.05 -0.18 -0.04 1.64 1.29 2jtfA19 LEU 19 HG -0.16 -0.05 -0.16 -0.04 1.64 1.23 2jtfA19 LEU 19 HD13 -0.26 0.06 -0.31 -0.04 0.93 0.38 2jtfA19 LEU 19 HD23 -0.21 -0.01 -0.43 -0.04 0.89 0.20 2jtfA19 GLU 20 H -0.01 0.49 0.19 -0.55 8.60 8.72 2jtfA19 GLU 20 HA 0.01 0.33 0.80 -0.75 4.29 4.67 2jtfA19 GLU 20 HB2 0.03 0.02 0.06 -0.04 2.09 2.15 2jtfA19 GLU 20 HB3 0.19 -0.02 -0.21 -0.04 1.99 1.91 2jtfA19 GLU 20 HG2 0.04 0.04 -0.38 -0.04 2.34 2.00 2jtfA19 GLU 20 HG3 -0.01 -0.08 -0.38 -0.04 2.34 1.84 2jtfA19 ALA 21 H -0.21 0.70 0.24 -0.55 8.40 8.59 2jtfA19 ALA 21 HA 0.03 0.13 1.12 -0.75 4.34 4.86 2jtfA19 ALA 21 HB3 -0.18 -0.01 -0.00 -0.04 1.41 1.18 2jtfA19 LEU 22 H -0.31 0.73 0.35 -0.55 8.37 8.59 2jtfA19 LEU 22 HA -0.59 0.65 1.02 -0.75 4.35 4.67 2jtfA19 LEU 22 HB2 -3.25 -0.03 -0.14 -0.04 1.64 -1.81 2jtfA19 LEU 22 HB3 -0.98 -0.00 0.13 -0.04 1.64 0.74 2jtfA19 LEU 22 HG -1.04 0.03 -0.12 -0.04 1.64 0.47 2jtfA19 LEU 22 HD13 -0.28 -0.02 -0.18 -0.04 0.93 0.41 2jtfA19 LEU 22 HD23 -1.12 0.03 -0.46 -0.04 0.89 -0.70 2jtfA19 ASP 23 H 0.05 0.57 0.40 -0.55 8.40 8.88 2jtfA19 ASP 23 HA 0.04 0.09 0.15 -0.75 4.63 4.16 2jtfA19 ASP 23 HB2 0.12 0.56 0.68 -0.04 2.71 4.03 2jtfA19 ASP 23 HB3 0.54 -0.03 0.01 -0.04 2.70 3.17 2jtfA19 TYR 24 H 0.20 0.23 0.13 -0.55 8.29 8.29 2jtfA19 TYR 24 HA -0.04 0.09 0.42 -0.75 4.56 4.28 2jtfA19 TYR 24 HB2 0.08 -0.05 -0.10 -0.04 3.06 2.95 2jtfA19 TYR 24 HB3 -0.11 0.04 0.05 -0.04 2.98 2.92 2jtfA19 TYR 24 HD2 -0.19 -0.05 -0.00 -0.04 7.15 6.87 2jtfA19 TYR 24 HE2 -0.21 -0.04 0.05 -0.04 6.85 6.62 2jtfA19 LEU 25 H 0.21 0.56 0.86 -0.55 8.37 9.46 2jtfA19 LEU 25 HA 0.01 0.19 0.77 -0.75 4.35 4.56 2jtfA19 LEU 25 HB2 0.11 -0.01 -0.04 -0.04 1.64 1.66 2jtfA19 LEU 25 HB3 0.06 0.04 0.10 -0.04 1.64 1.79 2jtfA19 LEU 25 HG 0.04 0.03 -0.00 -0.04 1.64 1.66 2jtfA19 LEU 25 HD13 0.16 0.01 -0.12 -0.04 0.93 0.93 2jtfA19 LEU 25 HD23 -0.08 -0.04 0.03 -0.04 0.89 0.76 2jtfA19 GLN 26 H 0.09 0.09 -0.64 -0.55 8.47 7.46 2jtfA19 GLN 26 HA -0.07 -0.08 0.25 -0.75 4.36 3.70 2jtfA19 GLN 26 HB2 -0.01 0.19 -0.12 -0.04 2.15 2.17 2jtfA19 GLN 26 HB3 -0.04 0.01 0.21 -0.04 2.02 2.16 2jtfA19 GLN 26 HG2 -0.04 0.03 -0.07 -0.04 2.40 2.28 2jtfA19 GLN 26 HG3 -0.08 -0.01 -0.06 -0.04 2.39 2.20 2jtfA19 GLN 26 HE21 -0.06 0.03 -0.21 -0.04 6.97 6.69 2jtfA19 GLN 26 HE22 -0.04 0.06 -0.20 -0.04 7.69 7.46 2jtfA19 LYS 27 H 0.15 0.30 0.23 -0.55 8.42 8.55 2jtfA19 LYS 27 HA 0.09 0.26 0.89 -0.75 4.32 4.80 2jtfA19 LYS 27 HB2 0.36 -0.06 -0.04 -0.04 1.87 2.09 2jtfA19 LYS 27 HB3 0.23 0.04 -0.06 -0.04 1.79 1.96 2jtfA19 LYS 27 HG2 0.11 0.16 -0.22 -0.04 1.46 1.47 2jtfA19 LYS 27 HG3 0.11 -0.09 -0.35 -0.04 1.46 1.09 2jtfA19 LYS 27 HD2 0.08 0.03 -0.05 -0.04 1.69 1.71 2jtfA19 LYS 27 HD3 0.11 -0.05 -0.06 -0.04 1.68 1.65 2jtfA19 LYS 27 HE2 0.16 0.01 -0.06 -0.04 2.99 3.05 2jtfA19 LYS 27 HE3 0.11 0.03 -0.02 -0.04 2.99 3.07 2jtfA19 TRP 28 H 0.32 0.22 0.01 -0.55 7.97 7.98 2jtfA19 TRP 28 HA -0.12 0.34 0.60 -0.75 4.62 4.69 2jtfA19 TRP 28 HB2 0.02 0.01 0.13 -0.04 3.23 3.35 2jtfA19 TRP 28 HB3 -0.03 0.00 -0.10 -0.04 3.23 3.06 2jtfA19 TRP 28 HD1 0.03 0.01 -0.06 -0.04 7.22 7.16 2jtfA19 TRP 28 HE1 0.02 0.02 -0.09 -0.04 10.20 10.11 2jtfA19 TRP 28 HE3 -0.07 -0.01 -0.54 -0.04 7.59 6.93 2jtfA19 TRP 28 HZ2 0.02 0.03 -0.09 -0.04 7.44 7.35 2jtfA19 TRP 28 HZ3 -0.02 -0.26 -0.89 -0.04 7.13 5.92 2jtfA19 TRP 28 HH2 0.01 0.07 -0.26 -0.04 7.19 6.96 2jtfA19 TYR 29 H -0.40 0.77 0.11 -0.55 8.29 8.22 2jtfA19 TYR 29 HA 0.12 0.24 0.78 -0.75 4.56 4.94 2jtfA19 TYR 29 HB2 0.09 0.06 -0.04 -0.04 3.06 3.12 2jtfA19 TYR 29 HB3 0.10 -0.04 -0.12 -0.04 2.98 2.88 2jtfA19 TYR 29 HD2 0.10 -0.03 -0.21 -0.04 7.15 6.97 2jtfA19 TYR 29 HE2 0.25 -0.02 -0.06 -0.04 6.85 6.98 2jtfA19 PRO 30 HA 0.03 0.24 0.39 -0.51 4.44 4.59 2jtfA19 PRO 30 HB2 0.04 0.02 0.03 -0.04 2.28 2.32 2jtfA19 PRO 30 HB3 0.04 0.07 0.05 -0.04 2.02 2.14 2jtfA19 PRO 30 HG2 0.09 -0.01 0.14 -0.04 2.03 2.22 2jtfA19 PRO 30 HG3 0.07 0.06 0.09 -0.04 2.03 2.21 2jtfA19 PRO 30 HD2 0.20 0.03 0.21 -0.04 3.68 4.08 2jtfA19 PRO 30 HD3 0.13 0.20 0.19 -0.04 3.65 4.12 2jtfA19 SER 31 H -0.05 0.89 0.43 -0.55 8.46 9.19 2jtfA19 SER 31 HA 0.00 0.09 0.94 -0.75 4.49 4.77 2jtfA19 SER 31 HB2 -0.27 -0.00 -0.05 -0.04 3.95 3.58 2jtfA19 SER 31 HB3 -0.35 -0.04 -0.23 -0.04 3.93 3.27 2jtfA19 ARG 32 H -0.36 0.67 0.28 -0.55 8.46 8.51 2jtfA19 ARG 32 HA -0.25 0.30 0.86 -0.75 4.34 4.50 2jtfA19 ARG 32 HB2 -1.44 -0.06 0.06 -0.04 1.90 0.41 2jtfA19 ARG 32 HB3 -0.36 0.05 -0.01 -0.04 1.80 1.44 2jtfA19 ARG 32 HG2 -0.13 0.06 -0.14 -0.04 1.67 1.41 2jtfA19 ARG 32 HG3 -0.19 -0.01 0.00 -0.04 1.67 1.43 2jtfA19 ARG 32 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.17 2jtfA19 ARG 32 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 2jtfA19 ILE 33 H -0.20 0.75 0.31 -0.55 8.25 8.56 2jtfA19 ILE 33 HA -0.23 0.19 0.89 -0.75 4.18 4.27 2jtfA19 ILE 33 HB -0.09 -0.03 0.30 -0.04 1.89 2.04 2jtfA19 ILE 33 HG12 -0.16 -0.05 -0.10 -0.04 1.49 1.14 2jtfA19 ILE 33 HG13 -0.14 0.14 -0.04 -0.04 1.21 1.13 2jtfA19 ILE 33 HG23 -0.10 -0.02 -0.22 -0.04 0.93 0.54 2jtfA19 ILE 33 HD13 -0.07 -0.02 0.03 -0.04 0.88 0.77 2jtfA19 GLU 34 H -0.14 0.83 0.40 -0.55 8.60 9.14 2jtfA19 GLU 34 HA 0.10 0.15 0.74 -0.75 4.29 4.52 2jtfA19 GLU 34 HB2 0.06 0.03 0.01 -0.04 2.09 2.15 2jtfA19 GLU 34 HB3 -0.20 -0.06 0.13 -0.04 1.99 1.83 2jtfA19 GLU 34 HG2 -0.19 -0.01 -0.04 -0.04 2.34 2.06 2jtfA19 GLU 34 HG3 -0.08 -0.02 -0.15 -0.04 2.34 2.05 2jtfA19 LYS 35 H -0.30 0.18 0.30 -0.55 8.42 8.04 2jtfA19 LYS 35 HA -0.00 0.22 0.87 -0.75 4.32 4.65 2jtfA19 LYS 35 HB2 -0.01 0.07 -0.17 -0.04 1.87 1.71 2jtfA19 LYS 35 HB3 -0.30 -0.09 0.02 -0.04 1.79 1.37 2jtfA19 LYS 35 HG2 0.41 -0.00 -0.07 -0.04 1.46 1.76 2jtfA19 LYS 35 HG3 0.26 0.03 -0.14 -0.04 1.46 1.57 2jtfA19 LYS 35 HD2 0.08 0.01 0.16 -0.04 1.69 1.89 2jtfA19 LYS 35 HD3 0.09 0.03 0.01 -0.04 1.68 1.78 2jtfA19 LYS 35 HE2 0.11 -0.02 -0.00 -0.04 2.99 3.04 2jtfA19 LYS 35 HE3 0.10 0.03 0.04 -0.04 2.99 3.12 2jtfA19 ILE 36 H 0.09 0.26 0.14 -0.55 8.25 8.18 2jtfA19 ILE 36 HA 0.05 0.16 1.07 -0.75 4.18 4.71 2jtfA19 ILE 36 HB 0.24 0.02 0.05 -0.04 1.89 2.16 2jtfA19 ILE 36 HG12 0.02 0.05 -0.24 -0.04 1.49 1.28 2jtfA19 ILE 36 HG13 0.05 -0.07 -0.38 -0.04 1.21 0.78 2jtfA19 ILE 36 HG23 0.46 -0.01 -0.20 -0.04 0.93 1.14 2jtfA19 ILE 36 HD13 0.07 0.04 -0.33 -0.04 0.88 0.62 2jtfA19 ASP 37 H 0.11 0.84 0.37 -0.55 8.40 9.17 2jtfA19 ASP 37 HA -0.11 0.19 1.02 -0.75 4.63 4.97 2jtfA19 ASP 37 HB2 0.18 0.09 -0.07 -0.04 2.71 2.86 2jtfA19 ASP 37 HB3 0.04 -0.04 0.16 -0.04 2.70 2.83 2jtfA19 TYR 38 H -0.48 0.26 0.14 -0.55 8.29 7.66 2jtfA19 TYR 38 HA 0.73 0.21 0.90 -0.75 4.56 5.65 2jtfA19 TYR 38 HB2 0.36 0.08 0.14 -0.04 3.06 3.60 2jtfA19 TYR 38 HB3 0.75 0.04 -0.04 -0.04 2.98 3.68 2jtfA19 TYR 38 HD2 0.31 0.01 -0.19 -0.04 7.15 7.24 2jtfA19 TYR 38 HE2 0.14 0.03 -0.03 -0.04 6.85 6.95 2jtfA19 GLU 39 H 0.01 -0.11 -0.03 -0.55 8.60 7.93 2jtfA19 GLU 39 HA 0.18 0.27 0.73 -0.75 4.29 4.71 2jtfA19 GLU 39 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 2jtfA19 GLU 39 HB3 -0.02 -0.12 0.14 -0.04 1.99 1.94 2jtfA19 GLU 39 HG2 0.03 0.05 -0.16 -0.04 2.34 2.21 2jtfA19 GLU 39 HG3 0.06 0.05 0.03 -0.04 2.34 2.45 2jtfA19 GLU 40 H 0.02 -0.10 -0.01 -0.55 8.60 7.96 2jtfA19 GLU 40 HA 0.06 0.21 0.60 -0.75 4.29 4.40 2jtfA19 GLU 40 HB2 -0.05 -0.01 0.01 -0.04 2.09 1.99 2jtfA19 GLU 40 HB3 -0.05 -0.07 -0.13 -0.04 1.99 1.70 2jtfA19 GLU 40 HG2 -0.06 -0.02 -0.13 -0.04 2.34 2.09 2jtfA19 GLU 40 HG3 0.12 0.07 -0.16 -0.04 2.34 2.33 2jtfA19 GLY 41 H 0.06 -0.25 -0.34 -0.55 8.43 7.35 2jtfA19 GLY 41 HA2 0.06 0.11 0.41 -0.51 4.01 4.09 2jtfA19 GLY 41 HA3 0.05 0.15 0.49 -0.51 4.01 4.19 2jtfA19 LYS 42 H -0.36 0.65 0.36 -0.55 8.42 8.51 2jtfA19 LYS 42 HA -0.54 0.27 0.76 -0.75 4.32 4.05 2jtfA19 LYS 42 HB2 0.17 -0.11 -0.16 -0.04 1.87 1.73 2jtfA19 LYS 42 HB3 0.00 0.02 -0.16 -0.04 1.79 1.61 2jtfA19 LYS 42 HG2 -0.46 0.13 -0.43 -0.04 1.46 0.65 2jtfA19 LYS 42 HG3 -0.13 -0.19 -0.53 -0.04 1.46 0.56 2jtfA19 LYS 42 HD2 -0.25 0.03 -0.20 -0.04 1.69 1.24 2jtfA19 LYS 42 HD3 -0.20 0.04 -0.17 -0.04 1.68 1.30 2jtfA19 LYS 42 HE2 -0.28 -0.12 -0.12 -0.04 2.99 2.43 2jtfA19 LYS 42 HE3 -0.40 -0.01 -0.17 -0.04 2.99 2.37 2jtfA19 MET 43 H -0.32 0.78 0.39 -0.55 8.47 8.77 2jtfA19 MET 43 HA -0.22 0.14 0.80 -0.75 4.52 4.48 2jtfA19 MET 43 HB2 -0.18 0.07 0.16 -0.04 2.15 2.16 2jtfA19 MET 43 HB3 -0.19 -0.02 -0.10 -0.04 2.03 1.68 2jtfA19 MET 43 HG2 -0.31 0.02 -0.44 -0.04 2.63 1.86 2jtfA19 MET 43 HG3 -0.13 -0.01 -0.13 -0.04 2.56 2.25 2jtfA19 MET 43 HE3 -0.14 0.01 -0.32 -0.04 2.10 1.61 2jtfA19 LEU 44 H -0.78 0.80 0.34 -0.55 8.37 8.18 2jtfA19 LEU 44 HA -1.41 0.25 0.94 -0.75 4.35 3.37 2jtfA19 LEU 44 HB2 -2.10 0.02 0.12 -0.04 1.64 -0.36 2jtfA19 LEU 44 HB3 -0.66 -0.35 0.37 -0.04 1.64 0.95 2jtfA19 LEU 44 HG -1.13 0.03 -0.10 -0.04 1.64 0.40 2jtfA19 LEU 44 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.71 2jtfA19 LEU 44 HD23 -0.29 0.03 -0.24 -0.04 0.89 0.35 2jtfA19 VAL 45 H -0.57 0.73 0.42 -0.55 8.24 8.27 2jtfA19 VAL 45 HA -0.42 0.31 1.03 -0.75 4.13 4.29 2jtfA19 VAL 45 HB -0.49 -0.03 -0.08 -0.04 2.12 1.48 2jtfA19 VAL 45 HG13 -0.66 -0.00 0.06 -0.04 0.97 0.33 2jtfA19 VAL 45 HG23 -1.14 -0.02 -0.26 -0.04 0.95 -0.51 2jtfA19 HIS 46 H -0.34 0.85 0.29 -0.55 8.41 8.67 2jtfA19 HIS 46 HA -0.15 0.54 1.49 -0.75 4.63 5.75 2jtfA19 HIS 46 HB2 0.05 0.03 -0.01 -0.04 3.26 3.29 2jtfA19 HIS 46 HB3 -0.04 -0.04 -0.05 -0.04 3.20 3.03 2jtfA19 HIS 46 HD2 -0.20 -0.03 -0.08 -0.04 6.97 6.61 2jtfA19 HIS 46 HE1 -0.04 0.03 -0.06 -0.04 7.75 7.64 2jtfA19 PHE 47 H 0.16 0.46 0.15 -0.55 8.34 8.56 2jtfA19 PHE 47 HA 0.07 0.06 0.52 -0.75 4.62 4.52 2jtfA19 PHE 47 HB2 0.18 -0.10 0.08 -0.04 3.15 3.26 2jtfA19 PHE 47 HB3 0.41 -0.00 -0.02 -0.04 3.06 3.41 2jtfA19 PHE 47 HD2 -0.40 0.12 0.00 -0.04 7.28 6.95 2jtfA19 PHE 47 HE2 -0.70 0.01 -0.05 -0.04 7.38 6.60 2jtfA19 PHE 47 HZ -0.67 -0.01 -0.06 -0.04 7.32 6.53 2jtfA19 GLU 48 H 0.28 0.23 0.14 -0.55 8.60 8.71 2jtfA19 GLU 48 HA 0.21 0.18 0.39 -0.75 4.29 4.31 2jtfA19 GLU 48 HB2 0.11 0.06 0.13 -0.04 2.09 2.35 2jtfA19 GLU 48 HB3 0.08 0.00 0.18 -0.04 1.99 2.21 2jtfA19 GLU 48 HG2 0.07 -0.04 0.16 -0.04 2.34 2.48 2jtfA19 GLU 48 HG3 0.06 0.07 0.08 -0.04 2.34 2.50 2jtfA19 ARG 49 H 0.08 -0.01 -0.53 -0.55 8.46 7.44 2jtfA19 ARG 49 HA -0.13 0.22 0.48 -0.75 4.34 4.15 2jtfA19 ARG 49 HB2 -0.23 0.10 -0.29 -0.04 1.90 1.44 2jtfA19 ARG 49 HB3 -0.54 -0.07 -0.03 -0.04 1.80 1.12 2jtfA19 ARG 49 HG2 -0.76 -0.08 0.13 -0.04 1.67 0.92 2jtfA19 ARG 49 HG3 -0.21 0.08 0.09 -0.04 1.67 1.58 2jtfA19 ARG 49 HD2 -0.13 -0.06 -0.02 -0.04 3.22 2.98 2jtfA19 ARG 49 HD3 -0.02 0.02 0.00 -0.04 3.22 3.18 2jtfA19 TRP 50 H -0.07 0.37 -0.18 -0.55 7.97 7.55 2jtfA19 TRP 50 HA -0.45 0.13 0.58 -0.75 4.62 4.13 2jtfA19 TRP 50 HB2 -0.10 -0.05 0.06 -0.04 3.23 3.10 2jtfA19 TRP 50 HB3 -0.26 0.11 0.30 -0.04 3.23 3.34 2jtfA19 TRP 50 HD1 -0.05 -0.45 0.11 -0.04 7.22 6.79 2jtfA19 TRP 50 HE1 -0.08 0.11 -0.05 -0.04 10.20 10.14 2jtfA19 TRP 50 HE3 -0.44 -0.01 -0.08 -0.04 7.59 7.02 2jtfA19 TRP 50 HZ2 -0.39 0.05 -0.01 -0.04 7.44 7.04 2jtfA19 TRP 50 HZ3 -0.28 -0.05 0.02 -0.04 7.13 6.78 2jtfA19 TRP 50 HH2 -0.35 0.04 0.02 -0.04 7.19 6.86 2jtfA19 SER 51 H -0.58 0.38 0.13 -0.55 8.46 7.84 2jtfA19 SER 51 HA -0.33 0.12 0.23 -0.75 4.49 3.75 2jtfA19 SER 51 HB2 -0.18 -0.02 0.05 -0.04 3.95 3.75 2jtfA19 SER 51 HB3 -0.14 0.05 0.09 -0.04 3.93 3.89 2jtfA19 HIS 52 H -0.74 -0.11 -0.69 -0.55 8.41 6.33 2jtfA19 HIS 52 HA -0.25 0.15 0.48 -0.75 4.63 4.26 2jtfA19 HIS 52 HB2 -1.16 -0.16 0.12 -0.04 3.26 2.01 2jtfA19 HIS 52 HB3 -0.18 0.08 0.01 -0.04 3.20 3.07 2jtfA19 HIS 52 HD2 -1.44 -0.10 0.02 -0.04 6.97 5.41 2jtfA19 HIS 52 HE1 -0.22 0.03 0.00 -0.04 7.75 7.52 2jtfA19 ARG 53 H 0.33 -0.06 0.05 -0.55 8.46 8.22 2jtfA19 ARG 53 HA 0.23 0.28 0.89 -0.75 4.34 4.99 2jtfA19 ARG 53 HB2 0.43 0.01 -0.04 -0.04 1.90 2.26 2jtfA19 ARG 53 HB3 0.25 0.04 0.14 -0.04 1.80 2.18 2jtfA19 ARG 53 HG2 0.17 0.08 -0.08 -0.04 1.67 1.80 2jtfA19 ARG 53 HG3 0.23 -0.13 -0.34 -0.04 1.67 1.39 2jtfA19 ARG 53 HD2 0.16 -0.01 -0.02 -0.04 3.22 3.30 2jtfA19 ARG 53 HD3 0.25 -0.03 -0.01 -0.04 3.22 3.40 2jtfA19 TYR 54 H 0.56 0.00 0.05 -0.55 8.29 8.35 2jtfA19 TYR 54 HA 0.50 -0.03 0.49 -0.75 4.56 4.76 2jtfA19 TYR 54 HB2 0.14 0.18 0.20 -0.04 3.06 3.55 2jtfA19 TYR 54 HB3 0.16 -0.03 0.07 -0.04 2.98 3.14 2jtfA19 TYR 54 HD2 0.14 0.07 -0.20 -0.04 7.15 7.12 2jtfA19 TYR 54 HE2 0.03 0.01 -0.19 -0.04 6.85 6.67 2jtfA19 ASP 55 H 0.29 0.67 -0.45 -0.55 8.40 8.35 2jtfA19 ASP 55 HA 0.01 0.15 0.67 -0.75 4.63 4.71 2jtfA19 ASP 55 HB2 0.11 0.01 0.11 -0.04 2.71 2.90 2jtfA19 ASP 55 HB3 -0.03 -0.04 -0.06 -0.04 2.70 2.53 2jtfA19 GLU 56 H -0.16 0.71 0.36 -0.55 8.60 8.96 2jtfA19 GLU 56 HA 0.12 0.16 0.71 -0.75 4.29 4.52 2jtfA19 GLU 56 HB2 0.05 -0.03 -0.22 -0.04 2.09 1.86 2jtfA19 GLU 56 HB3 0.09 -0.00 0.01 -0.04 1.99 2.05 2jtfA19 GLU 56 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 2jtfA19 GLU 56 HG3 0.04 0.08 -0.04 -0.04 2.34 2.38 2jtfA19 TRP 57 H 0.21 0.20 0.16 -0.55 7.97 7.99 2jtfA19 TRP 57 HA -0.19 0.36 1.18 -0.75 4.62 5.21 2jtfA19 TRP 57 HB2 -0.15 -0.00 0.11 -0.04 3.23 3.15 2jtfA19 TRP 57 HB3 -0.25 -0.00 -0.09 -0.04 3.23 2.85 2jtfA19 TRP 57 HD1 -0.05 0.01 -0.15 -0.04 7.22 6.98 2jtfA19 TRP 57 HE1 -0.04 0.04 -0.12 -0.04 10.20 10.04 2jtfA19 TRP 57 HE3 -0.23 -0.01 -0.40 -0.04 7.59 6.91 2jtfA19 TRP 57 HZ2 -0.05 0.04 -0.09 -0.04 7.44 7.29 2jtfA19 TRP 57 HZ3 -0.14 -0.02 -0.34 -0.04 7.13 6.59 2jtfA19 TRP 57 HH2 -0.07 -0.00 -0.21 -0.04 7.19 6.87 2jtfA19 ILE 58 H -0.19 0.58 0.40 -0.55 8.25 8.49 2jtfA19 ILE 58 HA -0.26 0.19 0.92 -0.75 4.18 4.28 2jtfA19 ILE 58 HB -0.15 0.02 0.05 -0.04 1.89 1.77 2jtfA19 ILE 58 HG12 -0.03 0.10 -0.13 -0.04 1.49 1.38 2jtfA19 ILE 58 HG13 -0.11 -0.07 -0.48 -0.04 1.21 0.51 2jtfA19 ILE 58 HG23 0.01 0.04 0.08 -0.04 0.93 1.02 2jtfA19 ILE 58 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 2jtfA19 TYR 59 H -0.12 0.06 0.16 -0.55 8.29 7.84 2jtfA19 TYR 59 HA -0.44 0.37 0.79 -0.75 4.56 4.53 2jtfA19 TYR 59 HB2 -0.05 -0.10 -0.03 -0.04 3.06 2.85 2jtfA19 TYR 59 HB3 -0.15 0.10 0.17 -0.04 2.98 3.06 2jtfA19 TYR 59 HD2 -0.09 0.13 0.03 -0.04 7.15 7.17 2jtfA19 TYR 59 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 2jtfA19 TRP 60 H -0.23 0.31 0.05 -0.55 7.97 7.55 2jtfA19 TRP 60 HA 0.03 -0.02 0.29 -0.75 4.62 4.16 2jtfA19 TRP 60 HB2 0.08 0.07 0.14 -0.04 3.23 3.48 2jtfA19 TRP 60 HB3 0.06 0.01 -0.01 -0.04 3.23 3.25 2jtfA19 TRP 60 HD1 0.12 0.06 0.04 -0.04 7.22 7.40 2jtfA19 TRP 60 HE1 0.20 0.04 0.01 -0.04 10.20 10.41 2jtfA19 TRP 60 HE3 -0.10 -0.02 -0.17 -0.04 7.59 7.26 2jtfA19 TRP 60 HZ2 0.33 -0.08 -0.05 -0.04 7.44 7.59 2jtfA19 TRP 60 HZ3 -0.38 -0.02 -0.21 -0.04 7.13 6.48 2jtfA19 TRP 60 HH2 -0.13 -0.08 -0.21 -0.04 7.19 6.73 2jtfA19 ASP 61 H 0.19 0.12 0.12 -0.55 8.40 8.29 2jtfA19 ASP 61 HA 0.16 -0.17 0.23 -0.75 4.63 4.09 2jtfA19 ASP 61 HB2 0.12 0.08 0.10 -0.04 2.71 2.97 2jtfA19 ASP 61 HB3 0.09 -0.00 -0.14 -0.04 2.70 2.61 2jtfA19 SER 62 H 0.14 0.07 -0.19 -0.55 8.46 7.93 2jtfA19 SER 62 HA 0.11 0.22 0.35 -0.75 4.49 4.41 2jtfA19 SER 62 HB2 0.17 0.09 0.03 -0.04 3.95 4.21 2jtfA19 SER 62 HB3 0.30 -0.05 0.02 -0.04 3.93 4.16 2jtfA19 ASN 63 H 0.12 -0.18 0.10 -0.55 8.53 8.02 2jtfA19 ASN 63 HA 0.11 0.30 0.71 -0.75 4.76 5.13 2jtfA19 ASN 63 HB2 0.07 0.04 0.08 -0.04 2.88 3.03 2jtfA19 ASN 63 HB3 0.07 0.06 -0.13 -0.04 2.79 2.75 2jtfA19 ASN 63 HD21 0.09 -0.02 -0.05 -0.04 7.03 7.01 2jtfA19 ASN 63 HD22 0.07 0.02 0.01 -0.04 7.74 7.80 2jtfA19 ARG 64 H 0.10 -0.12 0.15 -0.55 8.46 8.04 2jtfA19 ARG 64 HA -0.01 0.30 0.85 -0.75 4.34 4.73 2jtfA19 ARG 64 HB2 -0.01 -0.03 -0.05 -0.04 1.90 1.77 2jtfA19 ARG 64 HB3 -0.02 -0.02 0.17 -0.04 1.80 1.89 2jtfA19 ARG 64 HG2 -0.29 0.10 0.22 -0.04 1.67 1.67 2jtfA19 ARG 64 HG3 -0.19 0.03 0.00 -0.04 1.67 1.47 2jtfA19 ARG 64 HD2 -0.02 -0.00 0.11 -0.04 3.22 3.26 2jtfA19 ARG 64 HD3 -0.08 -0.10 -0.09 -0.04 3.22 2.91 2jtfA19 LEU 65 H 0.28 0.23 -0.13 -0.55 8.37 8.21 2jtfA19 LEU 65 HA 0.28 0.24 1.12 -0.75 4.35 5.24 2jtfA19 LEU 65 HB2 0.09 -0.13 -0.05 -0.04 1.64 1.51 2jtfA19 LEU 65 HB3 0.13 -0.12 0.10 -0.04 1.64 1.71 2jtfA19 LEU 65 HG 0.05 0.06 0.07 -0.04 1.64 1.78 2jtfA19 LEU 65 HD13 -0.05 0.01 0.06 -0.04 0.93 0.91 2jtfA19 LEU 65 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.74 2jtfA19 ARG 66 H 0.21 0.72 0.37 -0.55 8.46 9.21 2jtfA19 ARG 66 HA -0.07 0.21 0.91 -0.75 4.34 4.63 2jtfA19 ARG 66 HB2 -1.07 0.01 -0.18 -0.04 1.90 0.63 2jtfA19 ARG 66 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.74 2jtfA19 ARG 66 HG2 -0.21 0.14 -0.19 -0.04 1.67 1.38 2jtfA19 ARG 66 HG3 -0.38 0.02 0.01 -0.04 1.67 1.27 2jtfA19 ARG 66 HD2 -1.17 -0.01 -0.07 -0.04 3.22 1.93 2jtfA19 ARG 66 HD3 -0.55 -0.08 -0.11 -0.04 3.22 2.44 2jtfA19 PRO 67 HA 0.00 -0.14 0.60 -0.51 4.44 4.39 2jtfA19 PRO 67 HB2 -0.02 0.08 0.15 -0.04 2.28 2.45 2jtfA19 PRO 67 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 2jtfA19 PRO 67 HG2 -0.06 0.15 -0.02 -0.04 2.03 2.06 2jtfA19 PRO 67 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 2jtfA19 PRO 67 HD2 -0.13 0.15 0.20 -0.04 3.68 3.86 2jtfA19 PRO 67 HD3 -0.00 0.15 0.13 -0.04 3.65 3.89 2jtfA19 LEU 68 H -0.03 0.23 0.08 -0.55 8.37 8.10 2jtfA19 LEU 68 HA -0.04 0.32 0.48 -0.75 4.35 4.35 2jtfA19 LEU 68 HB2 -0.02 0.01 -0.48 -0.04 1.64 1.12 2jtfA19 LEU 68 HB3 -0.02 -0.02 -0.11 -0.04 1.64 1.45 2jtfA19 LEU 68 HG -0.02 0.06 -0.76 -0.04 1.64 0.88 2jtfA19 LEU 68 HD13 -0.02 0.04 -0.27 -0.04 0.93 0.64 2jtfA19 LEU 68 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.64 2jtfA19 GLU 69 H -0.04 0.42 0.13 -0.55 8.60 8.57 2jtfA19 GLU 69 HA -0.05 0.11 0.77 -0.75 4.29 4.37 2jtfA19 GLU 69 HB2 -0.03 -0.00 0.14 -0.04 2.09 2.16 2jtfA19 GLU 69 HB3 -0.04 0.04 0.16 -0.04 1.99 2.10 2jtfA19 GLU 69 HG2 -0.03 0.18 0.21 -0.04 2.34 2.65 2jtfA19 GLU 69 HG3 -0.02 -0.07 0.17 -0.04 2.34 2.38 2jtfA19 ARG 70 H -0.04 0.42 -0.13 -0.55 8.46 8.16 2jtfA19 ARG 70 HA -0.02 0.09 0.10 -0.75 4.34 3.74 2jtfA19 ARG 70 HB2 -0.03 0.03 0.04 -0.04 1.90 1.90 2jtfA19 ARG 70 HB3 -0.03 -0.01 0.02 -0.04 1.80 1.74 2jtfA19 ARG 70 HG2 -0.02 -0.04 -0.08 -0.04 1.67 1.49 2jtfA19 ARG 70 HG3 -0.03 0.20 -0.11 -0.04 1.67 1.69 2jtfA19 ARG 70 HD2 -0.03 0.04 0.01 -0.04 3.22 3.19 2jtfA19 ARG 70 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13