============================================================================= 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 0.626 -11.827 -1.686 -99.200 -91.000 TYR 18 0.840 -2.505 14.017 7.293 -99.200 -91.000 TRP 22 1.040 -9.000 5.694 -1.702 -99.200 -91.000 TRP6 22 1.020 -8.438 3.627 -0.722 -99.200 -91.000 TYR 23 0.840 -0.655 8.110 -2.345 -99.200 -91.000 TYR 32 0.840 3.935 -14.367 2.974 -99.200 -91.000 HIS 40 0.900 8.244 2.555 -2.293 -99.200 -91.000 PHE 41 1.000 0.914 4.982 2.499 -99.200 -91.000 TRP 44 1.040 3.198 8.281 4.733 -99.200 -91.000 TRP6 44 1.020 1.127 7.645 5.615 -99.200 -91.000 HIS 46 0.900 5.689 5.611 9.945 -99.200 -91.000 TYR 48 0.840 10.750 5.932 2.511 -99.200 -91.000 TRP 51 1.040 6.087 -2.778 8.591 -99.200 -91.000 TRP6 51 1.020 6.375 -4.727 7.302 -99.200 -91.000 TYR 53 0.840 -3.223 -5.150 9.830 -99.200 -91.000 TRP 54 1.040 -3.821 -8.554 3.242 -99.200 -91.000 TRP6 54 1.020 -1.671 -8.532 2.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtfA13 ASN 7 H -0.00 0.13 -0.01 -0.55 8.53 8.10 2jtfA13 ASN 7 HA -0.01 -0.12 0.19 -0.75 4.76 4.07 2jtfA13 ASN 7 HB2 -0.01 -0.02 0.03 -0.04 2.88 2.85 2jtfA13 ASN 7 HB3 -0.01 0.00 0.07 -0.04 2.79 2.81 2jtfA13 ASN 7 HD21 -0.02 0.00 -0.18 -0.04 7.03 6.80 2jtfA13 ASN 7 HD22 -0.02 0.01 -0.12 -0.04 7.74 7.57 2jtfA13 ARG 8 H -0.01 0.10 0.04 -0.55 8.46 8.04 2jtfA13 ARG 8 HA -0.00 0.06 0.37 -0.75 4.34 4.01 2jtfA13 ARG 8 HB2 -0.02 0.13 0.22 -0.04 1.90 2.19 2jtfA13 ARG 8 HB3 -0.02 0.00 0.18 -0.04 1.80 1.92 2jtfA13 ARG 8 HG2 -0.05 0.02 0.03 -0.04 1.67 1.63 2jtfA13 ARG 8 HG3 -0.03 -0.04 -0.20 -0.04 1.67 1.35 2jtfA13 ARG 8 HD2 -0.04 -0.01 0.07 -0.04 3.22 3.19 2jtfA13 ARG 8 HD3 -0.07 0.01 0.04 -0.04 3.22 3.16 2jtfA13 PRO 9 HA 0.01 0.15 0.31 -0.51 4.44 4.40 2jtfA13 PRO 9 HB2 0.02 0.03 0.14 -0.04 2.28 2.42 2jtfA13 PRO 9 HB3 0.01 0.02 0.03 -0.04 2.02 2.05 2jtfA13 PRO 9 HG2 0.05 0.03 -0.10 -0.04 2.03 1.96 2jtfA13 PRO 9 HG3 0.03 0.04 0.01 -0.04 2.03 2.08 2jtfA13 PRO 9 HD2 0.03 0.09 0.07 -0.04 3.68 3.83 2jtfA13 PRO 9 HD3 0.02 0.05 0.08 -0.04 3.65 3.76 2jtfA13 GLY 10 H 0.02 0.49 -0.86 -0.55 8.43 7.54 2jtfA13 GLY 10 HA2 0.08 -0.13 0.27 -0.51 4.01 3.71 2jtfA13 GLY 10 HA3 0.06 0.28 -0.09 -0.51 4.01 3.75 2jtfA13 ILE 11 H 0.10 0.39 0.39 -0.55 8.25 8.59 2jtfA13 ILE 11 HA 0.11 0.06 0.39 -0.75 4.18 3.99 2jtfA13 ILE 11 HB 0.09 -0.12 0.22 -0.04 1.89 2.05 2jtfA13 ILE 11 HG12 0.23 0.05 -0.04 -0.04 1.49 1.68 2jtfA13 ILE 11 HG13 0.18 0.15 -0.19 -0.04 1.21 1.32 2jtfA13 ILE 11 HG23 0.28 0.01 -0.10 -0.04 0.93 1.08 2jtfA13 ILE 11 HD13 0.46 0.00 -0.14 -0.04 0.88 1.16 2jtfA13 THR 12 H 0.06 0.49 0.32 -0.55 8.28 8.60 2jtfA13 THR 12 HA 0.04 0.14 0.64 -0.75 4.39 4.46 2jtfA13 THR 12 HB 0.03 -0.12 0.11 -0.04 4.32 4.29 2jtfA13 THR 12 HG23 0.02 -0.01 0.08 -0.04 1.22 1.27 2jtfA13 PHE 13 H 0.15 0.02 -0.26 -0.55 8.34 7.70 2jtfA13 PHE 13 HA 0.07 -0.04 0.12 -0.75 4.62 4.02 2jtfA13 PHE 13 HB2 -0.12 -0.00 -0.25 -0.04 3.15 2.74 2jtfA13 PHE 13 HB3 -0.06 0.21 0.02 -0.04 3.06 3.18 2jtfA13 PHE 13 HD2 -0.16 0.01 -0.01 -0.04 7.28 7.09 2jtfA13 PHE 13 HE2 -0.04 -0.01 -0.02 -0.04 7.38 7.26 2jtfA13 PHE 13 HZ -0.14 -0.03 -0.01 -0.04 7.32 7.10 2jtfA13 GLU 14 H 0.03 0.05 -0.38 -0.55 8.60 7.76 2jtfA13 GLU 14 HA -0.05 0.18 0.85 -0.75 4.29 4.52 2jtfA13 GLU 14 HB2 0.00 -0.08 -0.07 -0.04 2.09 1.90 2jtfA13 GLU 14 HB3 -0.00 0.08 -0.07 -0.04 1.99 1.95 2jtfA13 GLU 14 HG2 0.05 0.22 -0.27 -0.04 2.34 2.30 2jtfA13 GLU 14 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.24 2jtfA13 ILE 15 H -0.05 0.17 0.06 -0.55 8.25 7.89 2jtfA13 ILE 15 HA -0.05 0.08 0.42 -0.75 4.18 3.88 2jtfA13 ILE 15 HB -0.02 -0.01 0.12 -0.04 1.89 1.94 2jtfA13 ILE 15 HG12 -0.04 -0.06 -0.36 -0.04 1.49 0.99 2jtfA13 ILE 15 HG13 -0.05 -0.04 -0.11 -0.04 1.21 0.97 2jtfA13 ILE 15 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 2jtfA13 ILE 15 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 2jtfA13 GLY 16 H -0.05 0.83 0.39 -0.55 8.43 9.05 2jtfA13 GLY 16 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.85 2jtfA13 GLY 16 HA3 -0.02 0.11 0.71 -0.51 4.01 4.30 2jtfA13 ALA 17 H -0.04 0.35 -0.25 -0.55 8.40 7.91 2jtfA13 ALA 17 HA -0.03 0.17 0.80 -0.75 4.34 4.52 2jtfA13 ALA 17 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 2jtfA13 ARG 18 H -0.03 0.12 0.20 -0.55 8.46 8.20 2jtfA13 ARG 18 HA -0.11 0.17 0.90 -0.75 4.34 4.56 2jtfA13 ARG 18 HB2 -0.02 0.00 0.12 -0.04 1.90 1.96 2jtfA13 ARG 18 HB3 -0.05 0.07 0.14 -0.04 1.80 1.92 2jtfA13 ARG 18 HG2 -0.10 0.04 -0.16 -0.04 1.67 1.41 2jtfA13 ARG 18 HG3 -0.05 -0.07 0.01 -0.04 1.67 1.52 2jtfA13 ARG 18 HD2 -0.05 0.05 -0.03 -0.04 3.22 3.14 2jtfA13 ARG 18 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.09 2jtfA13 LEU 19 H -0.06 0.78 0.30 -0.55 8.37 8.83 2jtfA13 LEU 19 HA 0.05 0.13 0.10 -0.75 4.35 3.88 2jtfA13 LEU 19 HB2 0.11 -0.02 0.06 -0.04 1.64 1.76 2jtfA13 LEU 19 HB3 0.06 -0.07 -0.15 -0.04 1.64 1.44 2jtfA13 LEU 19 HG 0.04 -0.04 -0.21 -0.04 1.64 1.39 2jtfA13 LEU 19 HD13 -0.15 0.04 -0.48 -0.04 0.93 0.30 2jtfA13 LEU 19 HD23 -0.00 -0.01 -0.43 -0.04 0.89 0.40 2jtfA13 GLU 20 H 0.14 0.34 0.26 -0.55 8.60 8.79 2jtfA13 GLU 20 HA 0.21 0.29 0.83 -0.75 4.29 4.87 2jtfA13 GLU 20 HB2 0.20 -0.03 0.12 -0.04 2.09 2.34 2jtfA13 GLU 20 HB3 0.37 0.03 -0.12 -0.04 1.99 2.23 2jtfA13 GLU 20 HG2 0.13 0.07 -0.33 -0.04 2.34 2.18 2jtfA13 GLU 20 HG3 0.09 -0.05 -0.54 -0.04 2.34 1.80 2jtfA13 ALA 21 H 0.34 0.85 0.41 -0.55 8.40 9.45 2jtfA13 ALA 21 HA 0.17 0.16 1.09 -0.75 4.34 5.00 2jtfA13 ALA 21 HB3 0.17 0.01 -0.04 -0.04 1.41 1.51 2jtfA13 LEU 22 H -0.55 0.84 0.40 -0.55 8.37 8.52 2jtfA13 LEU 22 HA -0.87 0.50 0.82 -0.75 4.35 4.04 2jtfA13 LEU 22 HB2 -3.13 -0.03 -0.01 -0.04 1.64 -1.57 2jtfA13 LEU 22 HB3 -0.83 -0.05 0.16 -0.04 1.64 0.88 2jtfA13 LEU 22 HG -1.31 -0.02 -0.20 -0.04 1.64 0.08 2jtfA13 LEU 22 HD13 -0.23 0.01 -0.05 -0.04 0.93 0.61 2jtfA13 LEU 22 HD23 -0.36 -0.01 -0.09 -0.04 0.89 0.38 2jtfA13 ASP 23 H -0.60 0.39 0.33 -0.55 8.40 7.97 2jtfA13 ASP 23 HA -0.37 0.28 0.49 -0.75 4.63 4.27 2jtfA13 ASP 23 HB2 -0.59 -0.09 0.17 -0.04 2.71 2.15 2jtfA13 ASP 23 HB3 -0.61 0.14 -0.07 -0.04 2.70 2.12 2jtfA13 TYR 24 H 0.38 0.18 0.12 -0.55 8.29 8.43 2jtfA13 TYR 24 HA -0.01 0.12 0.28 -0.75 4.56 4.20 2jtfA13 TYR 24 HB2 0.05 0.02 0.14 -0.04 3.06 3.22 2jtfA13 TYR 24 HB3 0.14 -0.06 0.10 -0.04 2.98 3.11 2jtfA13 TYR 24 HD2 -0.03 -0.01 -0.08 -0.04 7.15 7.00 2jtfA13 TYR 24 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 2jtfA13 LEU 25 H 0.03 0.01 -0.49 -0.55 8.37 7.37 2jtfA13 LEU 25 HA -0.09 0.17 0.57 -0.75 4.35 4.24 2jtfA13 LEU 25 HB2 -0.02 -0.07 -0.01 -0.04 1.64 1.50 2jtfA13 LEU 25 HB3 -0.00 0.07 0.04 -0.04 1.64 1.70 2jtfA13 LEU 25 HG 0.12 0.07 -0.00 -0.04 1.64 1.78 2jtfA13 LEU 25 HD13 0.10 0.03 -0.02 -0.04 0.93 1.00 2jtfA13 LEU 25 HD23 0.29 -0.04 -0.07 -0.04 0.89 1.03 2jtfA13 GLN 26 H -0.19 0.59 -0.01 -0.55 8.47 8.32 2jtfA13 GLN 26 HA -0.22 0.04 0.32 -0.75 4.36 3.75 2jtfA13 GLN 26 HB2 -0.11 0.14 -0.17 -0.04 2.15 1.97 2jtfA13 GLN 26 HB3 -0.06 -0.04 0.24 -0.04 2.02 2.11 2jtfA13 GLN 26 HG2 -0.08 -0.01 -0.02 -0.04 2.40 2.24 2jtfA13 GLN 26 HG3 -0.10 -0.03 -0.01 -0.04 2.39 2.20 2jtfA13 GLN 26 HE21 -0.17 0.00 -0.13 -0.04 6.97 6.63 2jtfA13 GLN 26 HE22 -0.17 -0.07 -0.08 -0.04 7.69 7.32 2jtfA13 LYS 27 H -0.36 0.15 0.14 -0.55 8.42 7.80 2jtfA13 LYS 27 HA -0.08 0.26 1.02 -0.75 4.32 4.77 2jtfA13 LYS 27 HB2 -0.62 -0.11 0.01 -0.04 1.87 1.10 2jtfA13 LYS 27 HB3 -0.13 0.06 -0.14 -0.04 1.79 1.55 2jtfA13 LYS 27 HG2 -0.03 0.11 -0.15 -0.04 1.46 1.35 2jtfA13 LYS 27 HG3 -0.11 -0.01 -0.48 -0.04 1.46 0.82 2jtfA13 LYS 27 HD2 0.04 0.04 -0.07 -0.04 1.69 1.66 2jtfA13 LYS 27 HD3 0.03 -0.07 -0.08 -0.04 1.68 1.52 2jtfA13 LYS 27 HE2 0.19 -0.03 -0.10 -0.04 2.99 3.01 2jtfA13 LYS 27 HE3 0.09 0.04 -0.05 -0.04 2.99 3.02 2jtfA13 TRP 28 H 0.18 0.23 0.05 -0.55 7.97 7.88 2jtfA13 TRP 28 HA 0.01 0.35 0.76 -0.75 4.62 4.98 2jtfA13 TRP 28 HB2 0.02 0.00 0.16 -0.04 3.23 3.37 2jtfA13 TRP 28 HB3 0.04 -0.01 -0.02 -0.04 3.23 3.20 2jtfA13 TRP 28 HD1 -0.01 0.03 -0.08 -0.04 7.22 7.13 2jtfA13 TRP 28 HE1 0.01 0.02 -0.09 -0.04 10.20 10.10 2jtfA13 TRP 28 HE3 0.06 -0.01 -0.46 -0.04 7.59 7.14 2jtfA13 TRP 28 HZ2 0.03 0.05 -0.12 -0.04 7.44 7.37 2jtfA13 TRP 28 HZ3 0.07 -0.08 -0.62 -0.04 7.13 6.47 2jtfA13 TRP 28 HH2 0.06 -0.03 -0.46 -0.04 7.19 6.73 2jtfA13 TYR 29 H 0.25 0.80 0.20 -0.55 8.29 8.99 2jtfA13 TYR 29 HA 0.11 0.23 0.93 -0.75 4.56 5.07 2jtfA13 TYR 29 HB2 0.06 0.07 0.05 -0.04 3.06 3.20 2jtfA13 TYR 29 HB3 0.07 -0.05 -0.19 -0.04 2.98 2.77 2jtfA13 TYR 29 HD2 0.05 0.02 -0.02 -0.04 7.15 7.16 2jtfA13 TYR 29 HE2 0.20 0.01 -0.13 -0.04 6.85 6.88 2jtfA13 PRO 30 HA 0.05 0.24 0.69 -0.51 4.44 4.92 2jtfA13 PRO 30 HB2 -0.05 0.01 0.16 -0.04 2.28 2.36 2jtfA13 PRO 30 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2jtfA13 PRO 30 HG2 0.02 0.03 0.11 -0.04 2.03 2.14 2jtfA13 PRO 30 HG3 0.06 0.03 0.05 -0.04 2.03 2.13 2jtfA13 PRO 30 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 2jtfA13 PRO 30 HD3 0.15 0.12 0.23 -0.04 3.65 4.11 2jtfA13 SER 31 H -0.03 0.65 0.45 -0.55 8.46 8.98 2jtfA13 SER 31 HA -0.34 0.16 0.79 -0.75 4.49 4.36 2jtfA13 SER 31 HB2 -0.16 -0.01 -0.01 -0.04 3.95 3.73 2jtfA13 SER 31 HB3 -0.26 -0.01 -0.08 -0.04 3.93 3.54 2jtfA13 ARG 32 H -0.46 0.50 0.22 -0.55 8.46 8.16 2jtfA13 ARG 32 HA -0.26 0.25 1.16 -0.75 4.34 4.74 2jtfA13 ARG 32 HB2 -1.54 -0.03 0.06 -0.04 1.90 0.36 2jtfA13 ARG 32 HB3 -0.50 0.06 -0.17 -0.04 1.80 1.15 2jtfA13 ARG 32 HG2 -0.21 0.05 -0.26 -0.04 1.67 1.21 2jtfA13 ARG 32 HG3 -0.32 -0.01 -0.26 -0.04 1.67 1.04 2jtfA13 ARG 32 HD2 -0.05 -0.05 -0.07 -0.04 3.22 3.00 2jtfA13 ARG 32 HD3 -0.10 0.09 -0.10 -0.04 3.22 3.07 2jtfA13 ILE 33 H -0.16 0.89 0.26 -0.55 8.25 8.69 2jtfA13 ILE 33 HA -0.17 0.12 0.74 -0.75 4.18 4.12 2jtfA13 ILE 33 HB -0.06 0.13 0.15 -0.04 1.89 2.08 2jtfA13 ILE 33 HG12 0.01 -0.02 -0.18 -0.04 1.49 1.25 2jtfA13 ILE 33 HG13 -0.04 0.12 -0.21 -0.04 1.21 1.04 2jtfA13 ILE 33 HG23 -0.03 -0.04 -0.28 -0.04 0.93 0.54 2jtfA13 ILE 33 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.79 2jtfA13 GLU 34 H -0.18 0.86 0.43 -0.55 8.60 9.17 2jtfA13 GLU 34 HA -0.03 0.15 0.91 -0.75 4.29 4.57 2jtfA13 GLU 34 HB2 0.06 0.01 -0.07 -0.04 2.09 2.05 2jtfA13 GLU 34 HB3 -0.13 -0.02 -0.01 -0.04 1.99 1.80 2jtfA13 GLU 34 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 2jtfA13 GLU 34 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.31 2jtfA13 LYS 35 H -0.19 0.31 0.30 -0.55 8.42 8.29 2jtfA13 LYS 35 HA -0.03 0.16 0.61 -0.75 4.32 4.31 2jtfA13 LYS 35 HB2 -0.10 0.12 -0.21 -0.04 1.87 1.64 2jtfA13 LYS 35 HB3 -0.35 -0.10 -0.00 -0.04 1.79 1.30 2jtfA13 LYS 35 HG2 0.22 -0.02 -0.09 -0.04 1.46 1.52 2jtfA13 LYS 35 HG3 0.07 0.06 0.10 -0.04 1.46 1.65 2jtfA13 LYS 35 HD2 0.51 -0.05 -0.08 -0.04 1.69 2.03 2jtfA13 LYS 35 HD3 0.24 0.02 -0.03 -0.04 1.68 1.87 2jtfA13 LYS 35 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 2jtfA13 LYS 35 HE3 0.14 0.00 -0.03 -0.04 2.99 3.06 2jtfA13 ILE 36 H 0.05 0.28 0.15 -0.55 8.25 8.18 2jtfA13 ILE 36 HA 0.12 0.14 1.09 -0.75 4.18 4.78 2jtfA13 ILE 36 HB 0.10 0.01 0.06 -0.04 1.89 2.02 2jtfA13 ILE 36 HG12 0.03 0.04 -0.31 -0.04 1.49 1.21 2jtfA13 ILE 36 HG13 -0.03 -0.10 -0.41 -0.04 1.21 0.63 2jtfA13 ILE 36 HG23 0.33 0.00 -0.13 -0.04 0.93 1.09 2jtfA13 ILE 36 HD13 -0.38 -0.00 -0.32 -0.04 0.88 0.14 2jtfA13 ASP 37 H 0.15 0.82 0.20 -0.55 8.40 9.03 2jtfA13 ASP 37 HA -0.19 0.19 1.00 -0.75 4.63 4.88 2jtfA13 ASP 37 HB2 -0.09 0.07 -0.06 -0.04 2.71 2.58 2jtfA13 ASP 37 HB3 -0.10 -0.05 0.20 -0.04 2.70 2.70 2jtfA13 TYR 38 H -0.60 0.31 0.03 -0.55 8.29 7.48 2jtfA13 TYR 38 HA 0.53 0.11 0.58 -0.75 4.56 5.01 2jtfA13 TYR 38 HB2 0.33 0.09 0.04 -0.04 3.06 3.48 2jtfA13 TYR 38 HB3 0.64 0.04 0.03 -0.04 2.98 3.66 2jtfA13 TYR 38 HD2 0.16 0.01 -0.13 -0.04 7.15 7.15 2jtfA13 TYR 38 HE2 0.05 0.02 -0.00 -0.04 6.85 6.89 2jtfA13 GLU 39 H -0.08 -0.02 -0.21 -0.55 8.60 7.73 2jtfA13 GLU 39 HA 0.17 0.19 0.51 -0.75 4.29 4.41 2jtfA13 GLU 39 HB2 -0.04 -0.05 0.04 -0.04 2.09 1.99 2jtfA13 GLU 39 HB3 0.03 0.09 0.05 -0.04 1.99 2.12 2jtfA13 GLU 39 HG2 0.08 0.07 0.01 -0.04 2.34 2.45 2jtfA13 GLU 39 HG3 -0.18 -0.12 0.07 -0.04 2.34 2.07 2jtfA13 GLU 40 H -0.02 -0.04 -0.18 -0.55 8.60 7.82 2jtfA13 GLU 40 HA 0.07 0.24 0.78 -0.75 4.29 4.62 2jtfA13 GLU 40 HB2 -0.07 -0.01 -0.01 -0.04 2.09 1.96 2jtfA13 GLU 40 HB3 -0.13 -0.06 -0.02 -0.04 1.99 1.74 2jtfA13 GLU 40 HG2 -0.02 0.01 -0.32 -0.04 2.34 1.97 2jtfA13 GLU 40 HG3 0.14 0.05 0.01 -0.04 2.34 2.50 2jtfA13 GLY 41 H 0.06 0.06 -0.08 -0.55 8.43 7.93 2jtfA13 GLY 41 HA2 0.37 -0.03 0.42 -0.51 4.01 4.26 2jtfA13 GLY 41 HA3 0.33 0.14 0.62 -0.51 4.01 4.59 2jtfA13 LYS 42 H -0.26 0.78 0.38 -0.55 8.42 8.76 2jtfA13 LYS 42 HA -0.69 0.20 0.87 -0.75 4.32 3.94 2jtfA13 LYS 42 HB2 -0.13 -0.13 -0.07 -0.04 1.87 1.50 2jtfA13 LYS 42 HB3 -0.17 0.08 -0.06 -0.04 1.79 1.59 2jtfA13 LYS 42 HG2 -1.15 0.10 -0.39 -0.04 1.46 -0.02 2jtfA13 LYS 42 HG3 -0.37 -0.14 -0.34 -0.04 1.46 0.58 2jtfA13 LYS 42 HD2 -0.43 0.03 -0.20 -0.04 1.69 1.05 2jtfA13 LYS 42 HD3 -0.46 0.04 -0.15 -0.04 1.68 1.07 2jtfA13 LYS 42 HE2 -0.55 -0.04 -0.11 -0.04 2.99 2.25 2jtfA13 LYS 42 HE3 -0.64 0.03 -0.09 -0.04 2.99 2.25 2jtfA13 MET 43 H -0.19 0.92 0.42 -0.55 8.47 9.08 2jtfA13 MET 43 HA 0.09 -0.06 0.53 -0.75 4.52 4.32 2jtfA13 MET 43 HB2 -0.01 0.15 0.17 -0.04 2.15 2.42 2jtfA13 MET 43 HB3 0.11 -0.01 -0.04 -0.04 2.03 2.05 2jtfA13 MET 43 HG2 -0.09 -0.00 -0.28 -0.04 2.63 2.22 2jtfA13 MET 43 HG3 0.13 -0.04 -0.17 -0.04 2.56 2.44 2jtfA13 MET 43 HE3 0.14 0.00 -0.13 -0.04 2.10 2.07 2jtfA13 LEU 44 H -0.41 0.68 0.25 -0.55 8.37 8.34 2jtfA13 LEU 44 HA -0.90 0.25 0.94 -0.75 4.35 3.89 2jtfA13 LEU 44 HB2 -2.37 -0.03 0.03 -0.04 1.64 -0.76 2jtfA13 LEU 44 HB3 -0.68 -0.14 0.24 -0.04 1.64 1.02 2jtfA13 LEU 44 HG -0.65 0.01 -0.06 -0.04 1.64 0.89 2jtfA13 LEU 44 HD13 -0.31 0.04 -0.23 -0.04 0.93 0.39 2jtfA13 LEU 44 HD23 -1.24 0.03 -0.16 -0.04 0.89 -0.53 2jtfA13 VAL 45 H -0.36 0.79 0.48 -0.55 8.24 8.59 2jtfA13 VAL 45 HA -0.31 0.32 0.99 -0.75 4.13 4.38 2jtfA13 VAL 45 HB -0.67 -0.02 -0.07 -0.04 2.12 1.31 2jtfA13 VAL 45 HG13 -0.25 0.02 -0.14 -0.04 0.97 0.56 2jtfA13 VAL 45 HG23 -0.72 0.05 -0.01 -0.04 0.95 0.23 2jtfA13 HIS 46 H -0.34 0.80 0.31 -0.55 8.41 8.63 2jtfA13 HIS 46 HA -0.13 0.22 0.93 -0.75 4.63 4.91 2jtfA13 HIS 46 HB2 0.29 0.03 0.00 -0.04 3.26 3.55 2jtfA13 HIS 46 HB3 -0.00 -0.04 -0.05 -0.04 3.20 3.07 2jtfA13 HIS 46 HD2 -0.05 0.03 -0.18 -0.04 6.97 6.73 2jtfA13 HIS 46 HE1 -0.04 0.03 -0.07 -0.04 7.75 7.63 2jtfA13 PHE 47 H -0.01 0.67 0.15 -0.55 8.34 8.59 2jtfA13 PHE 47 HA -0.26 0.08 0.67 -0.75 4.62 4.36 2jtfA13 PHE 47 HB2 -0.84 0.14 0.02 -0.04 3.15 2.43 2jtfA13 PHE 47 HB3 -0.40 -0.05 -0.10 -0.04 3.06 2.48 2jtfA13 PHE 47 HD2 -0.39 0.09 -0.10 -0.04 7.28 6.84 2jtfA13 PHE 47 HE2 -0.30 0.05 -0.13 -0.04 7.38 6.96 2jtfA13 PHE 47 HZ -0.31 0.02 -0.02 -0.04 7.32 6.98 2jtfA13 GLU 48 H -0.09 0.14 -0.00 -0.55 8.60 8.10 2jtfA13 GLU 48 HA 0.07 0.14 0.52 -0.75 4.29 4.27 2jtfA13 GLU 48 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 2jtfA13 GLU 48 HB3 -0.09 0.05 0.07 -0.04 1.99 1.98 2jtfA13 GLU 48 HG2 -0.43 -0.08 0.08 -0.04 2.34 1.86 2jtfA13 GLU 48 HG3 0.08 0.04 0.11 -0.04 2.34 2.54 2jtfA13 ARG 49 H 0.25 0.53 0.02 -0.55 8.46 8.71 2jtfA13 ARG 49 HA 0.34 0.16 0.55 -0.75 4.34 4.64 2jtfA13 ARG 49 HB2 0.10 0.11 0.00 -0.04 1.90 2.08 2jtfA13 ARG 49 HB3 0.12 0.01 0.05 -0.04 1.80 1.95 2jtfA13 ARG 49 HG2 0.04 0.04 0.06 -0.04 1.67 1.77 2jtfA13 ARG 49 HG3 -0.00 -0.07 -0.09 -0.04 1.67 1.46 2jtfA13 ARG 49 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.07 2jtfA13 ARG 49 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 2jtfA13 TRP 50 H 0.54 0.38 -0.17 -0.55 7.97 8.18 2jtfA13 TRP 50 HA 0.04 0.26 0.74 -0.75 4.62 4.91 2jtfA13 TRP 50 HB2 -0.03 -0.14 0.04 -0.04 3.23 3.06 2jtfA13 TRP 50 HB3 0.10 0.08 -0.49 -0.04 3.23 2.88 2jtfA13 TRP 50 HD1 0.16 0.01 -0.56 -0.04 7.22 6.80 2jtfA13 TRP 50 HE1 0.25 0.34 -0.37 -0.04 10.20 10.37 2jtfA13 TRP 50 HE3 -0.25 -0.11 0.06 -0.04 7.59 7.25 2jtfA13 TRP 50 HZ2 0.06 0.07 -0.07 -0.04 7.44 7.45 2jtfA13 TRP 50 HZ3 -0.30 -0.09 0.08 -0.04 7.13 6.78 2jtfA13 TRP 50 HH2 -0.19 0.06 -0.02 -0.04 7.19 7.00 2jtfA13 SER 51 H -0.28 0.10 0.04 -0.55 8.46 7.77 2jtfA13 SER 51 HA -0.43 0.11 0.32 -0.75 4.49 3.74 2jtfA13 SER 51 HB2 -1.35 -0.04 0.05 -0.04 3.95 2.58 2jtfA13 SER 51 HB3 -0.73 0.07 0.05 -0.04 3.93 3.28 2jtfA13 HIS 52 H -2.32 0.03 -0.46 -0.55 8.41 5.12 2jtfA13 HIS 52 HA -0.35 0.24 0.96 -0.75 4.63 4.73 2jtfA13 HIS 52 HB2 -0.49 -0.02 -0.02 -0.04 3.26 2.70 2jtfA13 HIS 52 HB3 -0.11 -0.01 0.10 -0.04 3.20 3.14 2jtfA13 HIS 52 HD2 -0.10 0.02 0.03 -0.04 6.97 6.87 2jtfA13 HIS 52 HE1 0.08 -0.06 0.04 -0.04 7.75 7.76 2jtfA13 ARG 53 H -0.20 0.35 -0.26 -0.55 8.46 7.80 2jtfA13 ARG 53 HA 0.02 0.08 0.38 -0.75 4.34 4.06 2jtfA13 ARG 53 HB2 -0.21 0.02 -0.05 -0.04 1.90 1.62 2jtfA13 ARG 53 HB3 -0.22 0.02 0.14 -0.04 1.80 1.70 2jtfA13 ARG 53 HG2 0.16 -0.04 -0.03 -0.04 1.67 1.73 2jtfA13 ARG 53 HG3 0.10 0.03 0.04 -0.04 1.67 1.80 2jtfA13 ARG 53 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 2jtfA13 ARG 53 HD3 -0.08 0.02 0.01 -0.04 3.22 3.13 2jtfA13 TYR 54 H 0.13 0.46 0.49 -0.55 8.29 8.82 2jtfA13 TYR 54 HA 0.62 -0.14 0.35 -0.75 4.56 4.64 2jtfA13 TYR 54 HB2 0.12 0.21 0.22 -0.04 3.06 3.57 2jtfA13 TYR 54 HB3 0.14 0.14 0.15 -0.04 2.98 3.36 2jtfA13 TYR 54 HD2 -0.01 0.01 -0.17 -0.04 7.15 6.94 2jtfA13 TYR 54 HE2 -0.10 0.01 -0.02 -0.04 6.85 6.71 2jtfA13 ASP 55 H -0.56 0.04 0.32 -0.55 8.40 7.64 2jtfA13 ASP 55 HA -0.03 0.31 0.90 -0.75 4.63 5.06 2jtfA13 ASP 55 HB2 -0.27 0.02 0.10 -0.04 2.71 2.52 2jtfA13 ASP 55 HB3 -0.52 -0.02 0.11 -0.04 2.70 2.23 2jtfA13 GLU 56 H -0.12 0.66 0.43 -0.55 8.60 9.04 2jtfA13 GLU 56 HA 0.17 0.05 0.52 -0.75 4.29 4.28 2jtfA13 GLU 56 HB2 0.73 0.19 -0.05 -0.04 2.09 2.92 2jtfA13 GLU 56 HB3 0.53 -0.05 -0.08 -0.04 1.99 2.35 2jtfA13 GLU 56 HG2 0.50 -0.04 -0.04 -0.04 2.34 2.71 2jtfA13 GLU 56 HG3 0.23 0.08 -0.24 -0.04 2.34 2.37 2jtfA13 TRP 57 H 0.22 0.19 0.18 -0.55 7.97 8.01 2jtfA13 TRP 57 HA -0.10 0.27 1.00 -0.75 4.62 5.04 2jtfA13 TRP 57 HB2 -0.10 -0.00 0.18 -0.04 3.23 3.27 2jtfA13 TRP 57 HB3 -0.19 0.02 -0.05 -0.04 3.23 2.96 2jtfA13 TRP 57 HD1 -0.02 0.02 0.00 -0.04 7.22 7.18 2jtfA13 TRP 57 HE1 -0.03 0.03 -0.06 -0.04 10.20 10.10 2jtfA13 TRP 57 HE3 -0.19 0.04 -0.34 -0.04 7.59 7.05 2jtfA13 TRP 57 HZ2 -0.05 0.04 -0.08 -0.04 7.44 7.31 2jtfA13 TRP 57 HZ3 -0.13 -0.09 -0.35 -0.04 7.13 6.52 2jtfA13 TRP 57 HH2 -0.08 0.01 -0.19 -0.04 7.19 6.89 2jtfA13 ILE 58 H -0.02 0.64 0.43 -0.55 8.25 8.75 2jtfA13 ILE 58 HA -0.04 0.19 0.70 -0.75 4.18 4.27 2jtfA13 ILE 58 HB 0.06 0.14 0.04 -0.04 1.89 2.09 2jtfA13 ILE 58 HG12 0.18 0.11 -0.40 -0.04 1.49 1.35 2jtfA13 ILE 58 HG13 0.08 0.00 -0.34 -0.04 1.21 0.91 2jtfA13 ILE 58 HG23 0.18 -0.04 0.12 -0.04 0.93 1.15 2jtfA13 ILE 58 HD13 0.31 -0.00 -0.06 -0.04 0.88 1.08 2jtfA13 TYR 59 H 0.18 0.07 0.17 -0.55 8.29 8.16 2jtfA13 TYR 59 HA -0.48 0.23 0.83 -0.75 4.56 4.39 2jtfA13 TYR 59 HB2 -0.04 -0.07 0.08 -0.04 3.06 3.00 2jtfA13 TYR 59 HB3 -0.20 -0.02 0.21 -0.04 2.98 2.93 2jtfA13 TYR 59 HD2 -0.09 0.11 0.01 -0.04 7.15 7.14 2jtfA13 TYR 59 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.74 2jtfA13 TRP 60 H -0.26 0.26 0.07 -0.55 7.97 7.49 2jtfA13 TRP 60 HA 0.15 0.11 0.42 -0.75 4.62 4.55 2jtfA13 TRP 60 HB2 0.12 0.07 0.05 -0.04 3.23 3.44 2jtfA13 TRP 60 HB3 0.11 -0.02 0.10 -0.04 3.23 3.38 2jtfA13 TRP 60 HD1 0.12 0.04 0.02 -0.04 7.22 7.37 2jtfA13 TRP 60 HE1 0.16 0.07 0.04 -0.04 10.20 10.43 2jtfA13 TRP 60 HE3 0.17 -0.02 -0.18 -0.04 7.59 7.52 2jtfA13 TRP 60 HZ2 0.34 -0.02 -0.04 -0.04 7.44 7.68 2jtfA13 TRP 60 HZ3 0.24 -0.04 -0.20 -0.04 7.13 7.09 2jtfA13 TRP 60 HH2 0.43 -0.05 -0.17 -0.04 7.19 7.36 2jtfA13 ASP 61 H 0.39 0.16 -0.01 -0.55 8.40 8.39 2jtfA13 ASP 61 HA 0.26 0.12 0.70 -0.75 4.63 4.95 2jtfA13 ASP 61 HB2 0.14 0.04 0.16 -0.04 2.71 3.01 2jtfA13 ASP 61 HB3 0.17 0.10 0.16 -0.04 2.70 3.09 2jtfA13 SER 62 H 0.21 0.62 0.14 -0.55 8.46 8.89 2jtfA13 SER 62 HA 0.08 0.25 0.83 -0.75 4.49 4.90 2jtfA13 SER 62 HB2 0.14 -0.03 -0.02 -0.04 3.95 4.00 2jtfA13 SER 62 HB3 -0.09 0.03 0.06 -0.04 3.93 3.89 2jtfA13 ASN 63 H 0.18 -0.07 0.12 -0.55 8.53 8.21 2jtfA13 ASN 63 HA 0.11 0.18 0.64 -0.75 4.76 4.93 2jtfA13 ASN 63 HB2 0.08 0.02 -0.01 -0.04 2.88 2.93 2jtfA13 ASN 63 HB3 0.07 0.20 -0.05 -0.04 2.79 2.97 2jtfA13 ASN 63 HD21 0.09 0.08 -0.06 -0.04 7.03 7.10 2jtfA13 ASN 63 HD22 0.20 -0.04 -0.01 -0.04 7.74 7.85 2jtfA13 ARG 64 H 0.15 0.11 0.20 -0.55 8.46 8.36 2jtfA13 ARG 64 HA -0.09 0.24 0.81 -0.75 4.34 4.55 2jtfA13 ARG 64 HB2 0.04 -0.03 -0.12 -0.04 1.90 1.74 2jtfA13 ARG 64 HB3 0.03 0.04 0.09 -0.04 1.80 1.92 2jtfA13 ARG 64 HG2 -0.34 0.03 0.19 -0.04 1.67 1.52 2jtfA13 ARG 64 HG3 -0.19 0.04 -0.05 -0.04 1.67 1.42 2jtfA13 ARG 64 HD2 -0.05 0.06 0.03 -0.04 3.22 3.22 2jtfA13 ARG 64 HD3 -0.09 -0.16 -0.25 -0.04 3.22 2.69 2jtfA13 LEU 65 H 0.32 0.03 0.10 -0.55 8.37 8.27 2jtfA13 LEU 65 HA 0.31 0.27 1.09 -0.75 4.35 5.27 2jtfA13 LEU 65 HB2 0.25 0.23 -0.13 -0.04 1.64 1.95 2jtfA13 LEU 65 HB3 0.25 -0.05 -0.14 -0.04 1.64 1.67 2jtfA13 LEU 65 HG 0.12 0.28 -0.01 -0.04 1.64 1.99 2jtfA13 LEU 65 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 2jtfA13 LEU 65 HD23 0.14 -0.09 -0.16 -0.04 0.89 0.74 2jtfA13 ARG 66 H 0.39 0.92 0.32 -0.55 8.46 9.54 2jtfA13 ARG 66 HA 0.15 0.20 0.91 -0.75 4.34 4.84 2jtfA13 ARG 66 HB2 -0.18 0.02 -0.17 -0.04 1.90 1.53 2jtfA13 ARG 66 HB3 0.24 -0.08 0.06 -0.04 1.80 1.98 2jtfA13 ARG 66 HG2 -0.16 -0.04 -0.05 -0.04 1.67 1.38 2jtfA13 ARG 66 HG3 -0.00 0.11 -0.14 -0.04 1.67 1.59 2jtfA13 ARG 66 HD2 -0.12 0.02 -0.01 -0.04 3.22 3.07 2jtfA13 ARG 66 HD3 -0.04 0.03 0.07 -0.04 3.22 3.23 2jtfA13 PRO 67 HA 0.10 -0.01 0.56 -0.51 4.44 4.57 2jtfA13 PRO 67 HB2 -0.01 0.08 -0.00 -0.04 2.28 2.30 2jtfA13 PRO 67 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 2jtfA13 PRO 67 HG2 0.01 0.12 -0.23 -0.04 2.03 1.89 2jtfA13 PRO 67 HG3 0.04 0.06 -0.01 -0.04 2.03 2.08 2jtfA13 PRO 67 HD2 0.04 0.17 0.18 -0.04 3.68 4.03 2jtfA13 PRO 67 HD3 0.14 0.09 0.09 -0.04 3.65 3.93 2jtfA13 LEU 68 H -0.00 0.27 0.02 -0.55 8.37 8.10 2jtfA13 LEU 68 HA 0.01 0.14 0.38 -0.75 4.35 4.12 2jtfA13 LEU 68 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 2jtfA13 LEU 68 HB3 -0.02 -0.04 0.14 -0.04 1.64 1.68 2jtfA13 LEU 68 HG 0.02 0.10 -0.71 -0.04 1.64 1.02 2jtfA13 LEU 68 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2jtfA13 LEU 68 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2jtfA13 GLU 69 H -0.01 0.34 0.24 -0.55 8.60 8.61 2jtfA13 GLU 69 HA -0.03 -0.01 0.36 -0.75 4.29 3.86 2jtfA13 GLU 69 HB2 -0.03 0.00 -0.02 -0.04 2.09 2.00 2jtfA13 GLU 69 HB3 -0.02 0.13 0.02 -0.04 1.99 2.08 2jtfA13 GLU 69 HG2 -0.02 0.05 -0.31 -0.04 2.34 2.02 2jtfA13 GLU 69 HG3 -0.03 -0.07 0.10 -0.04 2.34 2.31 2jtfA13 ARG 70 H -0.03 0.78 0.59 -0.55 8.46 9.24 2jtfA13 ARG 70 HA -0.05 0.11 0.20 -0.75 4.34 3.85 2jtfA13 ARG 70 HB2 -0.04 -0.08 -0.24 -0.04 1.90 1.50 2jtfA13 ARG 70 HB3 -0.03 0.22 0.14 -0.04 1.80 2.08 2jtfA13 ARG 70 HG2 -0.04 0.01 0.05 -0.04 1.67 1.65 2jtfA13 ARG 70 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.58 2jtfA13 ARG 70 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.18 2jtfA13 ARG 70 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.14