============================================================================= 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 4 1.040 -97.305 -8.040 -33.485 -99.200 -91.000 TRP6 4 1.020 -95.317 -8.077 -34.755 -99.200 -91.000 TYR 5 0.840 -104.049 -8.857 -31.640 -99.200 -91.000 PHE 9 1.000 -97.693 -5.252 -26.550 -99.200 -91.000 TYR 27 0.840 -93.919 -0.801 -21.524 -99.200 -91.000 TRP 32 1.040 -90.114 -0.229 -22.829 -99.200 -91.000 TRP6 32 1.020 -90.952 -0.053 -25.029 -99.200 -91.000 HIS 33 0.900 -89.120 -9.374 -22.713 -99.200 -91.000 TRP 40 1.040 -93.523 -14.527 -30.233 -99.200 -91.000 TRP6 40 1.020 -92.315 -12.500 -30.150 -99.200 -91.000 TRP 47 1.040 -90.855 -14.374 -40.112 -99.200 -91.000 TRP6 47 1.020 -91.485 -16.638 -39.936 -99.200 -91.000 PHE 71 1.000 -81.118 -1.321 -40.178 -99.200 -91.000 TYR 75 0.840 -80.635 -9.220 -32.717 -99.200 -91.000 TYR 84 0.840 -87.209 -19.477 -28.350 -99.200 -91.000 PHE 90 1.000 -95.430 -9.800 -29.500 -99.200 -91.000 HIS 95 0.900 -81.679 -13.135 -20.935 -99.200 -91.000 HIS 102 0.900 -77.622 -16.473 -38.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA15 ARG 25 H -0.05 0.05 0.03 -0.55 8.46 7.95 2jopA15 ARG 25 HA -0.03 -0.07 0.16 -0.75 4.34 3.65 2jopA15 ARG 25 HB2 -0.01 -0.00 0.02 -0.04 1.90 1.87 2jopA15 ARG 25 HB3 -0.05 -0.01 -0.09 -0.04 1.80 1.61 2jopA15 ARG 25 HG2 -0.03 0.11 -0.14 -0.04 1.67 1.57 2jopA15 ARG 25 HG3 0.01 -0.04 0.03 -0.04 1.67 1.62 2jopA15 ARG 25 HD2 0.02 0.10 -0.11 -0.04 3.22 3.19 2jopA15 ARG 25 HD3 0.04 -0.10 0.01 -0.04 3.22 3.13 2jopA15 LEU 26 H -0.03 0.12 0.02 -0.55 8.37 7.93 2jopA15 LEU 26 HA -0.15 0.11 0.70 -0.75 4.35 4.26 2jopA15 LEU 26 HB2 0.07 -0.06 -0.06 -0.04 1.64 1.55 2jopA15 LEU 26 HB3 0.12 0.04 -0.02 -0.04 1.64 1.75 2jopA15 LEU 26 HG 0.01 -0.04 -0.00 -0.04 1.64 1.57 2jopA15 LEU 26 HD13 0.04 0.01 -0.08 -0.04 0.93 0.85 2jopA15 LEU 26 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.89 2jopA15 SER 27 H -0.83 0.33 0.25 -0.55 8.46 7.67 2jopA15 SER 27 HA -0.78 0.09 0.73 -0.75 4.49 3.78 2jopA15 SER 27 HB2 -0.36 -0.12 0.13 -0.04 3.95 3.56 2jopA15 SER 27 HB3 -0.30 0.24 -0.15 -0.04 3.93 3.68 2jopA15 TRP 28 H -0.98 0.15 0.09 -0.55 7.97 6.67 2jopA15 TRP 28 HA -0.74 0.19 0.25 -0.75 4.62 3.56 2jopA15 TRP 28 HB2 -0.17 0.07 0.03 -0.04 3.23 3.11 2jopA15 TRP 28 HB3 -0.81 -0.01 -0.01 -0.04 3.23 2.36 2jopA15 TRP 28 HD1 -0.18 -0.14 -0.05 -0.04 7.22 6.81 2jopA15 TRP 28 HE1 -0.04 0.02 -0.11 -0.04 10.20 10.02 2jopA15 TRP 28 HE3 0.11 0.02 -0.08 -0.04 7.59 7.59 2jopA15 TRP 28 HZ2 -0.11 0.02 -0.07 -0.04 7.44 7.24 2jopA15 TRP 28 HZ3 0.10 0.03 -0.08 -0.04 7.13 7.15 2jopA15 TRP 28 HH2 -0.01 0.10 -0.05 -0.04 7.19 7.19 2jopA15 TYR 29 H -0.13 -0.04 -0.49 -0.55 8.29 7.08 2jopA15 TYR 29 HA -0.16 0.18 0.62 -0.75 4.56 4.45 2jopA15 TYR 29 HB2 -0.07 0.03 0.08 -0.04 3.06 3.06 2jopA15 TYR 29 HB3 -0.00 -0.06 0.01 -0.04 2.98 2.88 2jopA15 TYR 29 HD2 0.01 -0.03 -0.17 -0.04 7.15 6.93 2jopA15 TYR 29 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.76 2jopA15 ASP 30 H -0.58 0.13 -0.25 -0.55 8.40 7.16 2jopA15 ASP 30 HA -0.14 0.06 0.36 -0.75 4.63 4.16 2jopA15 ASP 30 HB2 -0.44 0.02 0.19 -0.04 2.71 2.44 2jopA15 ASP 30 HB3 -0.11 -0.00 0.13 -0.04 2.70 2.69 2jopA15 PRO 31 HA 0.01 0.12 0.29 -0.51 4.44 4.36 2jopA15 PRO 31 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 2jopA15 PRO 31 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 2jopA15 PRO 31 HG2 0.02 0.02 0.11 -0.04 2.03 2.13 2jopA15 PRO 31 HG3 0.03 0.08 0.14 -0.04 2.03 2.23 2jopA15 PRO 31 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 2jopA15 PRO 31 HD3 0.03 0.13 0.25 -0.04 3.65 4.01 2jopA15 ASP 32 H 0.02 0.03 -0.25 -0.55 8.40 7.66 2jopA15 ASP 32 HA 0.02 0.28 0.75 -0.75 4.63 4.92 2jopA15 ASP 32 HB2 -0.00 0.01 0.14 -0.04 2.71 2.82 2jopA15 ASP 32 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.63 2jopA15 PHE 33 H 0.10 0.37 -0.46 -0.55 8.34 7.79 2jopA15 PHE 33 HA -0.12 0.01 0.63 -0.75 4.62 4.38 2jopA15 PHE 33 HB2 -0.18 -0.14 0.08 -0.04 3.15 2.88 2jopA15 PHE 33 HB3 -0.14 0.16 0.03 -0.04 3.06 3.07 2jopA15 PHE 33 HD2 -0.17 -0.02 -0.19 -0.04 7.28 6.87 2jopA15 PHE 33 HE2 -0.23 -0.11 -0.10 -0.04 7.38 6.89 2jopA15 PHE 33 HZ -0.17 -0.05 -0.31 -0.04 7.32 6.75 2jopA15 GLN 34 H -0.56 0.14 0.19 -0.55 8.47 7.69 2jopA15 GLN 34 HA 0.01 0.16 0.59 -0.75 4.36 4.36 2jopA15 GLN 34 HB2 -0.20 -0.03 0.17 -0.04 2.15 2.05 2jopA15 GLN 34 HB3 -0.01 -0.01 -0.07 -0.04 2.02 1.89 2jopA15 GLN 34 HG2 0.10 -0.03 -0.01 -0.04 2.40 2.41 2jopA15 GLN 34 HG3 0.09 0.04 -0.02 -0.04 2.39 2.46 2jopA15 GLN 34 HE21 0.02 0.01 -0.27 -0.04 6.97 6.69 2jopA15 GLN 34 HE22 -0.00 0.26 -0.13 -0.04 7.69 7.77 2jopA15 ALA 35 H 0.14 0.34 0.20 -0.55 8.40 8.54 2jopA15 ALA 35 HA 0.32 0.13 0.66 -0.75 4.34 4.70 2jopA15 ALA 35 HB3 0.34 0.01 -0.04 -0.04 1.41 1.67 2jopA15 ARG 36 H 0.33 0.64 0.32 -0.55 8.46 9.21 2jopA15 ARG 36 HA 0.14 0.05 0.45 -0.75 4.34 4.23 2jopA15 ARG 36 HB2 0.08 -0.04 0.19 -0.04 1.90 2.09 2jopA15 ARG 36 HB3 0.13 0.19 -0.10 -0.04 1.80 1.99 2jopA15 ARG 36 HG2 0.28 -0.10 -0.27 -0.04 1.67 1.55 2jopA15 ARG 36 HG3 0.05 0.12 -0.30 -0.04 1.67 1.50 2jopA15 ARG 36 HD2 -0.01 -0.05 -0.13 -0.04 3.22 3.00 2jopA15 ARG 36 HD3 0.02 0.05 -0.05 -0.04 3.22 3.19 2jopA15 LEU 37 H 0.07 0.20 0.15 -0.55 8.37 8.24 2jopA15 LEU 37 HA 0.11 0.29 0.72 -0.75 4.35 4.72 2jopA15 LEU 37 HB2 0.03 0.07 -0.06 -0.04 1.64 1.64 2jopA15 LEU 37 HB3 0.06 -0.10 -0.15 -0.04 1.64 1.41 2jopA15 LEU 37 HG 0.06 -0.09 -0.12 -0.04 1.64 1.46 2jopA15 LEU 37 HD13 -0.01 -0.05 -0.34 -0.04 0.93 0.48 2jopA15 LEU 37 HD23 0.10 0.04 -0.34 -0.04 0.89 0.65 2jopA15 THR 38 H 0.07 0.64 0.31 -0.55 8.28 8.75 2jopA15 THR 38 HA -0.02 0.20 0.80 -0.75 4.39 4.62 2jopA15 THR 38 HB -0.06 -0.08 0.08 -0.04 4.32 4.23 2jopA15 THR 38 HG23 -0.16 0.01 -0.27 -0.04 1.22 0.77 2jopA15 ARG 39 H -0.03 0.20 0.14 -0.55 8.46 8.22 2jopA15 ARG 39 HA -0.01 0.03 0.35 -0.75 4.34 3.96 2jopA15 ARG 39 HB2 0.02 0.19 -0.08 -0.04 1.90 1.99 2jopA15 ARG 39 HB3 -0.00 0.01 0.16 -0.04 1.80 1.93 2jopA15 ARG 39 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.61 2jopA15 ARG 39 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 2jopA15 ARG 39 HD2 -0.02 -0.07 -0.08 -0.04 3.22 3.00 2jopA15 ARG 39 HD3 0.02 0.04 -0.27 -0.04 3.22 2.97 2jopA15 SER 40 H 0.03 0.02 -0.85 -0.55 8.46 7.12 2jopA15 SER 40 HA 0.07 0.21 0.90 -0.75 4.49 4.91 2jopA15 SER 40 HB2 0.14 -0.02 0.21 -0.04 3.95 4.24 2jopA15 SER 40 HB3 0.21 -0.05 0.10 -0.04 3.93 4.15 2jopA15 ASN 41 H 0.07 0.18 0.13 -0.55 8.53 8.36 2jopA15 ASN 41 HA 0.01 0.19 0.70 -0.75 4.76 4.91 2jopA15 ASN 41 HB2 0.02 0.01 0.19 -0.04 2.88 3.06 2jopA15 ASN 41 HB3 0.02 0.02 0.07 -0.04 2.79 2.85 2jopA15 ASN 41 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2jopA15 ASN 41 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 2jopA15 SER 42 H 0.03 0.15 -0.51 -0.55 8.46 7.59 2jopA15 SER 42 HA 0.00 0.18 0.95 -0.75 4.49 4.86 2jopA15 SER 42 HB2 0.01 0.05 -0.13 -0.04 3.95 3.85 2jopA15 SER 42 HB3 -0.01 0.26 0.18 -0.04 3.93 4.31 2jopA15 LYS 43 H -0.00 0.25 0.12 -0.55 8.42 8.23 2jopA15 LYS 43 HA 0.00 0.15 0.56 -0.75 4.32 4.27 2jopA15 LYS 43 HB2 0.00 0.03 0.16 -0.04 1.87 2.03 2jopA15 LYS 43 HB3 -0.00 0.01 0.11 -0.04 1.79 1.86 2jopA15 LYS 43 HG2 -0.00 -0.10 0.11 -0.04 1.46 1.42 2jopA15 LYS 43 HG3 -0.01 0.08 -0.15 -0.04 1.46 1.35 2jopA15 LYS 43 HD2 -0.00 0.03 0.07 -0.04 1.69 1.75 2jopA15 LYS 43 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.62 2jopA15 LYS 43 HE2 -0.00 -0.09 0.01 -0.04 2.99 2.87 2jopA15 LYS 43 HE3 -0.00 0.25 0.02 -0.04 2.99 3.21 2jopA15 CYS 44 H -0.02 -0.01 -0.33 -0.55 8.50 7.60 2jopA15 CYS 44 HA -0.02 0.19 0.90 -0.75 4.58 4.90 2jopA15 CYS 44 HB2 -0.03 -0.02 0.04 -0.04 2.97 2.92 2jopA15 CYS 44 HB3 -0.03 0.17 0.19 -0.04 2.97 3.27 2jopA15 GLN 45 H -0.05 0.29 -0.41 -0.55 8.47 7.75 2jopA15 GLN 45 HA -0.20 0.06 0.61 -0.75 4.36 4.07 2jopA15 GLN 45 HB2 -0.17 0.15 -0.09 -0.04 2.15 2.00 2jopA15 GLN 45 HB3 -0.14 -0.09 0.00 -0.04 2.02 1.76 2jopA15 GLN 45 HG2 -0.90 -0.04 -0.20 -0.04 2.40 1.21 2jopA15 GLN 45 HG3 -0.79 0.01 -0.00 -0.04 2.39 1.57 2jopA15 GLN 45 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.87 2jopA15 GLN 45 HE22 -0.55 0.02 -0.06 -0.04 7.69 7.06 2jopA15 GLY 46 H -0.22 0.48 0.23 -0.55 8.43 8.38 2jopA15 GLY 46 HA2 0.19 0.00 0.44 -0.51 4.01 4.12 2jopA15 GLY 46 HA3 0.06 0.11 0.39 -0.51 4.01 4.06 2jopA15 GLN 47 H 0.15 0.29 0.26 -0.55 8.47 8.62 2jopA15 GLN 47 HA 0.19 0.09 0.94 -0.75 4.36 4.81 2jopA15 GLN 47 HB2 0.10 0.05 0.11 -0.04 2.15 2.37 2jopA15 GLN 47 HB3 0.18 0.07 0.04 -0.04 2.02 2.27 2jopA15 GLN 47 HG2 0.13 -0.09 0.01 -0.04 2.40 2.40 2jopA15 GLN 47 HG3 -0.12 0.07 -0.02 -0.04 2.39 2.28 2jopA15 GLN 47 HE21 -0.32 0.22 -0.06 -0.04 6.97 6.76 2jopA15 GLN 47 HE22 0.04 -0.02 -0.55 -0.04 7.69 7.12 2jopA15 LEU 48 H 0.24 0.15 0.22 -0.55 8.37 8.44 2jopA15 LEU 48 HA 0.22 0.14 0.30 -0.75 4.35 4.27 2jopA15 LEU 48 HB2 0.28 -0.04 0.03 -0.04 1.64 1.87 2jopA15 LEU 48 HB3 0.31 0.09 0.01 -0.04 1.64 2.01 2jopA15 LEU 48 HG 0.46 -0.04 -0.13 -0.04 1.64 1.89 2jopA15 LEU 48 HD13 0.44 -0.00 -0.28 -0.04 0.93 1.05 2jopA15 LEU 48 HD23 0.30 0.05 -0.15 -0.04 0.89 1.05 2jopA15 GLU 49 H 0.27 0.84 0.40 -0.55 8.60 9.57 2jopA15 GLU 49 HA 0.34 0.17 0.78 -0.75 4.29 4.83 2jopA15 GLU 49 HB2 0.16 -0.01 -0.14 -0.04 2.09 2.06 2jopA15 GLU 49 HB3 0.19 0.01 -0.06 -0.04 1.99 2.09 2jopA15 GLU 49 HG2 0.85 -0.02 -0.47 -0.04 2.34 2.66 2jopA15 GLU 49 HG3 0.37 -0.01 -0.67 -0.04 2.34 1.99 2jopA15 VAL 50 H 0.46 0.66 0.21 -0.55 8.24 9.02 2jopA15 VAL 50 HA 0.35 0.17 1.03 -0.75 4.13 4.92 2jopA15 VAL 50 HB 0.46 -0.02 -0.11 -0.04 2.12 2.42 2jopA15 VAL 50 HG13 0.51 0.01 -0.06 -0.04 0.97 1.38 2jopA15 VAL 50 HG23 0.60 -0.00 0.03 -0.04 0.95 1.54 2jopA15 TYR 51 H -0.35 0.79 0.17 -0.55 8.29 8.36 2jopA15 TYR 51 HA -0.93 0.17 0.63 -0.75 4.56 3.68 2jopA15 TYR 51 HB2 -3.00 0.00 -0.13 -0.04 3.06 -0.11 2jopA15 TYR 51 HB3 -1.12 -0.02 0.21 -0.04 2.98 2.01 2jopA15 TYR 51 HD2 -0.93 -0.00 -0.26 -0.04 7.15 5.92 2jopA15 TYR 51 HE2 -0.26 0.10 -0.09 -0.04 6.85 6.56 2jopA15 LEU 52 H -0.23 0.62 -0.09 -0.55 8.37 8.12 2jopA15 LEU 52 HA -0.10 0.09 0.68 -0.75 4.35 4.27 2jopA15 LEU 52 HB2 0.05 0.03 0.11 -0.04 1.64 1.78 2jopA15 LEU 52 HB3 0.37 -0.02 0.03 -0.04 1.64 1.98 2jopA15 LEU 52 HG -0.22 0.23 0.28 -0.04 1.64 1.89 2jopA15 LEU 52 HD13 -0.25 0.04 0.07 -0.04 0.93 0.75 2jopA15 LEU 52 HD23 0.35 -0.04 -0.05 -0.04 0.89 1.11 2jopA15 LYS 53 H -0.47 0.33 0.10 -0.55 8.42 7.83 2jopA15 LYS 53 HA -0.33 0.05 0.37 -0.75 4.32 3.66 2jopA15 LYS 53 HB2 -0.14 0.14 -0.29 -0.04 1.87 1.53 2jopA15 LYS 53 HB3 -0.16 0.02 0.01 -0.04 1.79 1.63 2jopA15 LYS 53 HG2 -0.08 -0.05 -0.03 -0.04 1.46 1.25 2jopA15 LYS 53 HG3 -0.06 0.01 -0.03 -0.04 1.46 1.34 2jopA15 LYS 53 HD2 -0.15 0.02 0.09 -0.04 1.69 1.62 2jopA15 LYS 53 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.57 2jopA15 LYS 53 HE2 -0.06 0.00 0.01 -0.04 2.99 2.90 2jopA15 LYS 53 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 2jopA15 ASP 54 H -0.46 0.43 -0.91 -0.55 8.40 6.91 2jopA15 ASP 54 HA -0.28 0.08 0.38 -0.75 4.63 4.06 2jopA15 ASP 54 HB2 0.01 -0.02 0.00 -0.04 2.71 2.66 2jopA15 ASP 54 HB3 -0.11 0.19 -0.10 -0.04 2.70 2.64 2jopA15 GLY 55 H -0.21 0.37 0.13 -0.55 8.43 8.17 2jopA15 GLY 55 HA2 0.06 0.13 0.62 -0.51 4.01 4.30 2jopA15 GLY 55 HA3 -0.33 0.05 0.39 -0.51 4.01 3.61 2jopA15 TRP 56 H 0.32 0.40 0.09 -0.55 7.97 8.23 2jopA15 TRP 56 HA 0.20 0.20 0.62 -0.75 4.62 4.89 2jopA15 TRP 56 HB2 0.08 0.02 0.16 -0.04 3.23 3.45 2jopA15 TRP 56 HB3 0.07 -0.02 0.04 -0.04 3.23 3.27 2jopA15 TRP 56 HD1 -0.15 0.03 -0.01 -0.04 7.22 7.04 2jopA15 TRP 56 HE1 -0.71 0.01 -0.07 -0.04 10.20 9.39 2jopA15 TRP 56 HE3 0.09 0.02 -0.52 -0.04 7.59 7.13 2jopA15 TRP 56 HZ2 -0.34 0.02 -0.11 -0.04 7.44 6.97 2jopA15 TRP 56 HZ3 0.06 0.16 -0.43 -0.04 7.13 6.88 2jopA15 TRP 56 HH2 -0.05 -0.01 -0.23 -0.04 7.19 6.85 2jopA15 HIS 57 H 0.35 0.84 0.28 -0.55 8.41 9.33 2jopA15 HIS 57 HA 0.17 0.14 0.56 -0.75 4.63 4.74 2jopA15 HIS 57 HB2 0.23 0.05 0.17 -0.04 3.26 3.68 2jopA15 HIS 57 HB3 0.14 -0.06 -0.09 -0.04 3.20 3.14 2jopA15 HIS 57 HD2 0.13 0.04 -0.35 -0.04 6.97 6.74 2jopA15 HIS 57 HE1 0.05 -0.01 -0.09 -0.04 7.75 7.66 2jopA15 MET 58 H 0.19 0.35 0.22 -0.55 8.47 8.68 2jopA15 MET 58 HA 0.23 0.12 0.85 -0.75 4.52 4.97 2jopA15 MET 58 HB2 0.12 0.01 0.07 -0.04 2.15 2.32 2jopA15 MET 58 HB3 0.09 0.04 0.17 -0.04 2.03 2.29 2jopA15 MET 58 HG2 0.19 -0.03 -0.21 -0.04 2.63 2.55 2jopA15 MET 58 HG3 0.14 0.07 -0.10 -0.04 2.56 2.63 2jopA15 MET 58 HE3 0.08 0.01 -0.07 -0.04 2.10 2.08 2jopA15 VAL 59 H 0.25 0.50 0.34 -0.55 8.24 8.77 2jopA15 VAL 59 HA 0.00 0.35 0.88 -0.75 4.13 4.61 2jopA15 VAL 59 HB 0.19 -0.02 -0.15 -0.04 2.12 2.10 2jopA15 VAL 59 HG13 0.41 -0.01 -0.19 -0.04 0.97 1.13 2jopA15 VAL 59 HG23 -0.08 0.06 0.03 -0.04 0.95 0.92 2jopA15 CYS 60 H -0.11 0.31 0.33 -0.55 8.50 8.49 2jopA15 CYS 60 HA 0.26 0.24 0.94 -0.75 4.58 5.26 2jopA15 CYS 60 HB2 0.01 -0.13 0.03 -0.04 2.97 2.84 2jopA15 CYS 60 HB3 -0.46 0.08 0.10 -0.04 2.97 2.64 2jopA15 SER 61 H 0.27 0.44 0.13 -0.55 8.46 8.75 2jopA15 SER 61 HA 0.31 0.07 0.14 -0.75 4.49 4.26 2jopA15 SER 61 HB2 0.33 0.00 -0.03 -0.04 3.95 4.21 2jopA15 SER 61 HB3 0.28 0.01 -0.10 -0.04 3.93 4.08 2jopA15 GLN 62 H 0.20 -0.00 -0.67 -0.55 8.47 7.45 2jopA15 GLN 62 HA 0.60 0.19 0.51 -0.75 4.36 4.91 2jopA15 GLN 62 HB2 0.07 -0.20 0.17 -0.04 2.15 2.14 2jopA15 GLN 62 HB3 0.10 0.01 -0.13 -0.04 2.02 1.96 2jopA15 GLN 62 HG2 0.07 0.02 -0.04 -0.04 2.40 2.42 2jopA15 GLN 62 HG3 0.08 -0.11 -0.08 -0.04 2.39 2.24 2jopA15 GLN 62 HE21 0.04 0.47 0.03 -0.04 6.97 7.46 2jopA15 GLN 62 HE22 0.03 0.02 -0.10 -0.04 7.69 7.61 2jopA15 SER 63 H 0.21 0.39 -0.29 -0.55 8.46 8.22 2jopA15 SER 63 HA -0.10 0.11 0.34 -0.75 4.49 4.08 2jopA15 SER 63 HB2 -0.07 0.09 0.04 -0.04 3.95 3.97 2jopA15 SER 63 HB3 -0.83 0.08 0.19 -0.04 3.93 3.33 2jopA15 TRP 64 H -0.45 0.75 -0.10 -0.55 7.97 7.62 2jopA15 TRP 64 HA -0.06 -0.13 -0.05 -0.75 4.62 3.63 2jopA15 TRP 64 HB2 -0.23 0.21 0.01 -0.04 3.23 3.18 2jopA15 TRP 64 HB3 -0.18 -0.03 -0.36 -0.04 3.23 2.62 2jopA15 TRP 64 HD1 -0.20 0.00 -0.57 -0.04 7.22 6.41 2jopA15 TRP 64 HE1 -0.40 0.49 -0.11 -0.04 10.20 10.13 2jopA15 TRP 64 HE3 -0.32 0.13 -0.51 -0.04 7.59 6.84 2jopA15 TRP 64 HZ2 -0.87 -0.01 -0.11 -0.04 7.44 6.41 2jopA15 TRP 64 HZ3 -0.28 0.07 -0.15 -0.04 7.13 6.73 2jopA15 TRP 64 HH2 -0.33 0.03 -0.11 -0.04 7.19 6.74 2jopA15 GLY 65 H 0.30 0.46 0.11 -0.55 8.43 8.76 2jopA15 GLY 65 HA2 0.23 0.08 0.46 -0.51 4.01 4.26 2jopA15 GLY 65 HA3 0.32 -0.03 0.26 -0.51 4.01 4.05 2jopA15 ARG 66 H 0.40 0.22 -0.41 -0.55 8.46 8.12 2jopA15 ARG 66 HA 0.16 0.06 0.33 -0.75 4.34 4.14 2jopA15 ARG 66 HB2 0.17 0.23 0.06 -0.04 1.90 2.31 2jopA15 ARG 66 HB3 0.12 -0.06 0.00 -0.04 1.80 1.82 2jopA15 ARG 66 HG2 0.19 -0.04 -0.07 -0.04 1.67 1.70 2jopA15 ARG 66 HG3 0.21 0.06 -0.42 -0.04 1.67 1.49 2jopA15 ARG 66 HD2 0.37 -0.07 -0.03 -0.04 3.22 3.44 2jopA15 ARG 66 HD3 0.14 0.06 -0.06 -0.04 3.22 3.32 2jopA15 SER 67 H 0.06 0.24 0.16 -0.55 8.46 8.37 2jopA15 SER 67 HA -0.32 0.24 0.91 -0.75 4.49 4.57 2jopA15 SER 67 HB2 -1.77 0.09 -0.13 -0.04 3.95 2.10 2jopA15 SER 67 HB3 -0.56 -0.05 -0.08 -0.04 3.93 3.20 2jopA15 SER 68 H -0.22 0.18 0.15 -0.55 8.46 8.02 2jopA15 SER 68 HA -0.07 0.19 0.79 -0.75 4.49 4.64 2jopA15 SER 68 HB2 -0.17 0.03 0.12 -0.04 3.95 3.89 2jopA15 SER 68 HB3 -0.08 0.04 -0.01 -0.04 3.93 3.83 2jopA15 LYS 69 H -0.23 -0.06 -0.08 -0.55 8.42 7.50 2jopA15 LYS 69 HA -0.08 0.23 0.85 -0.75 4.32 4.56 2jopA15 LYS 69 HB2 -0.11 0.04 -0.17 -0.04 1.87 1.60 2jopA15 LYS 69 HB3 -0.13 -0.06 0.08 -0.04 1.79 1.64 2jopA15 LYS 69 HG2 -0.05 0.03 -0.25 -0.04 1.46 1.15 2jopA15 LYS 69 HG3 -0.05 0.04 0.03 -0.04 1.46 1.44 2jopA15 LYS 69 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 2jopA15 LYS 69 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.55 2jopA15 LYS 69 HE2 -0.07 -0.04 -0.03 -0.04 2.99 2.80 2jopA15 LYS 69 HE3 -0.04 0.02 -0.09 -0.04 2.99 2.84 2jopA15 GLN 70 H -0.27 0.15 0.18 -0.55 8.47 7.98 2jopA15 GLN 70 HA -0.11 0.04 0.28 -0.75 4.36 3.82 2jopA15 GLN 70 HB2 0.05 0.25 0.09 -0.04 2.15 2.50 2jopA15 GLN 70 HB3 -0.00 0.16 -0.12 -0.04 2.02 2.02 2jopA15 GLN 70 HG2 -0.05 -0.14 -0.27 -0.04 2.40 1.90 2jopA15 GLN 70 HG3 -0.03 -0.05 -0.40 -0.04 2.39 1.87 2jopA15 GLN 70 HE21 0.03 0.01 -0.06 -0.04 6.97 6.91 2jopA15 GLN 70 HE22 0.02 -0.09 -0.15 -0.04 7.69 7.42 2jopA15 TRP 71 H 0.18 0.29 0.09 -0.55 7.97 7.98 2jopA15 TRP 71 HA 0.05 0.16 0.86 -0.75 4.62 4.94 2jopA15 TRP 71 HB2 0.08 0.06 -0.04 -0.04 3.23 3.29 2jopA15 TRP 71 HB3 0.07 -0.07 0.04 -0.04 3.23 3.23 2jopA15 TRP 71 HD1 0.12 0.03 -0.13 -0.04 7.22 7.19 2jopA15 TRP 71 HE1 0.10 0.06 -0.01 -0.04 10.20 10.31 2jopA15 TRP 71 HE3 0.05 -0.08 0.09 -0.04 7.59 7.61 2jopA15 TRP 71 HZ2 0.08 -0.07 -0.32 -0.04 7.44 7.08 2jopA15 TRP 71 HZ3 0.05 0.01 0.00 -0.04 7.13 7.14 2jopA15 TRP 71 HH2 0.06 0.17 -0.17 -0.04 7.19 7.21 2jopA15 GLU 72 H 0.32 0.12 0.13 -0.55 8.60 8.62 2jopA15 GLU 72 HA 0.11 0.19 0.57 -0.75 4.29 4.41 2jopA15 GLU 72 HB2 0.10 0.00 0.08 -0.04 2.09 2.23 2jopA15 GLU 72 HB3 0.13 -0.03 0.08 -0.04 1.99 2.13 2jopA15 GLU 72 HG2 0.07 0.02 -0.02 -0.04 2.34 2.36 2jopA15 GLU 72 HG3 0.06 0.03 0.06 -0.04 2.34 2.46 2jopA15 ASP 73 H 0.21 -0.02 -0.05 -0.55 8.40 8.00 2jopA15 ASP 73 HA 0.07 0.28 0.86 -0.75 4.63 5.09 2jopA15 ASP 73 HB2 0.06 0.02 0.04 -0.04 2.71 2.79 2jopA15 ASP 73 HB3 0.04 -0.02 0.19 -0.04 2.70 2.87 2jopA15 PRO 74 HA 0.11 0.10 0.47 -0.51 4.44 4.62 2jopA15 PRO 74 HB2 0.05 0.21 0.19 -0.04 2.28 2.69 2jopA15 PRO 74 HB3 0.11 -0.13 0.13 -0.04 2.02 2.08 2jopA15 PRO 74 HG2 0.03 0.04 -0.08 -0.04 2.03 1.97 2jopA15 PRO 74 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 2jopA15 PRO 74 HD2 0.04 0.02 0.14 -0.04 3.68 3.84 2jopA15 PRO 74 HD3 0.07 0.52 0.14 -0.04 3.65 4.34 2jopA15 SER 75 H 0.01 0.09 -0.68 -0.55 8.46 7.34 2jopA15 SER 75 HA -0.07 0.20 0.49 -0.75 4.49 4.36 2jopA15 SER 75 HB2 -0.03 0.07 0.01 -0.04 3.95 3.96 2jopA15 SER 75 HB3 -0.04 0.04 0.06 -0.04 3.93 3.95 2jopA15 GLN 76 H -0.11 0.17 0.06 -0.55 8.47 8.05 2jopA15 GLN 76 HA -0.15 0.06 0.39 -0.75 4.36 3.90 2jopA15 GLN 76 HB2 -0.11 0.30 0.06 -0.04 2.15 2.36 2jopA15 GLN 76 HB3 -0.06 -0.03 -0.02 -0.04 2.02 1.86 2jopA15 GLN 76 HG2 0.01 -0.07 -0.27 -0.04 2.40 2.04 2jopA15 GLN 76 HG3 0.22 0.04 -0.13 -0.04 2.39 2.48 2jopA15 GLN 76 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 2jopA15 GLN 76 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.63 2jopA15 ALA 77 H -0.63 0.80 0.04 -0.55 8.40 8.07 2jopA15 ALA 77 HA -0.88 0.13 0.27 -0.75 4.34 3.11 2jopA15 ALA 77 HB3 -0.94 0.03 0.07 -0.04 1.41 0.53 2jopA15 SER 78 H -0.27 0.16 -1.10 -0.55 8.46 6.71 2jopA15 SER 78 HA -0.12 0.08 0.25 -0.75 4.49 3.95 2jopA15 SER 78 HB2 -0.11 0.04 -0.02 -0.04 3.95 3.82 2jopA15 SER 78 HB3 -0.08 0.07 0.02 -0.04 3.93 3.90 2jopA15 LYS 79 H -0.18 0.16 -0.33 -0.55 8.42 7.51 2jopA15 LYS 79 HA -0.06 0.08 0.33 -0.75 4.32 3.91 2jopA15 LYS 79 HB2 -0.08 -0.03 0.09 -0.04 1.87 1.81 2jopA15 LYS 79 HB3 -0.11 0.07 0.06 -0.04 1.79 1.78 2jopA15 LYS 79 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.38 2jopA15 LYS 79 HG3 -0.01 0.07 -0.03 -0.04 1.46 1.45 2jopA15 LYS 79 HD2 -0.01 -0.11 -0.31 -0.04 1.69 1.22 2jopA15 LYS 79 HD3 0.00 0.15 -0.00 -0.04 1.68 1.79 2jopA15 LYS 79 HE2 -0.05 -0.15 -0.14 -0.04 2.99 2.61 2jopA15 LYS 79 HE3 0.03 0.10 -0.09 -0.04 2.99 2.99 2jopA15 VAL 80 H -0.15 0.15 -0.21 -0.55 8.24 7.48 2jopA15 VAL 80 HA -0.00 0.15 0.42 -0.75 4.13 3.94 2jopA15 VAL 80 HB 0.05 0.29 0.11 -0.04 2.12 2.52 2jopA15 VAL 80 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.94 2jopA15 VAL 80 HG23 -0.07 0.03 0.02 -0.04 0.95 0.89 2jopA15 CYS 81 H -0.08 0.38 -0.09 -0.55 8.50 8.16 2jopA15 CYS 81 HA -0.01 0.09 0.38 -0.75 4.58 4.28 2jopA15 CYS 81 HB2 -0.05 0.17 -0.36 -0.04 2.97 2.69 2jopA15 CYS 81 HB3 -0.03 0.02 -0.15 -0.04 2.97 2.77 2jopA15 GLN 82 H -0.05 0.28 -0.52 -0.55 8.47 7.64 2jopA15 GLN 82 HA -0.02 -0.04 0.45 -0.75 4.36 4.00 2jopA15 GLN 82 HB2 -0.04 0.18 0.15 -0.04 2.15 2.39 2jopA15 GLN 82 HB3 -0.03 0.17 0.17 -0.04 2.02 2.29 2jopA15 GLN 82 HG2 -0.02 -0.01 -0.22 -0.04 2.40 2.11 2jopA15 GLN 82 HG3 -0.02 -0.06 0.04 -0.04 2.39 2.30 2jopA15 GLN 82 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2jopA15 GLN 82 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 2jopA15 ARG 83 H -0.01 0.45 -0.17 -0.55 8.46 8.17 2jopA15 ARG 83 HA -0.00 0.03 0.52 -0.75 4.34 4.14 2jopA15 ARG 83 HB2 0.01 0.17 0.18 -0.04 1.90 2.22 2jopA15 ARG 83 HB3 0.01 -0.07 0.12 -0.04 1.80 1.82 2jopA15 ARG 83 HG2 0.00 -0.08 0.08 -0.04 1.67 1.63 2jopA15 ARG 83 HG3 -0.00 0.28 0.17 -0.04 1.67 2.08 2jopA15 ARG 83 HD2 0.02 -0.08 0.05 -0.04 3.22 3.16 2jopA15 ARG 83 HD3 0.01 0.06 0.05 -0.04 3.22 3.31 2jopA15 LEU 84 H -0.00 0.24 -0.53 -0.55 8.37 7.54 2jopA15 LEU 84 HA 0.00 0.12 0.72 -0.75 4.35 4.44 2jopA15 LEU 84 HB2 -0.00 0.02 0.13 -0.04 1.64 1.75 2jopA15 LEU 84 HB3 0.00 -0.08 0.15 -0.04 1.64 1.67 2jopA15 LEU 84 HG 0.02 0.22 0.05 -0.04 1.64 1.88 2jopA15 LEU 84 HD13 0.03 -0.00 0.10 -0.04 0.93 1.01 2jopA15 LEU 84 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2jopA15 ASN 85 H -0.01 0.34 -0.75 -0.55 8.53 7.57 2jopA15 ASN 85 HA -0.01 0.07 0.35 -0.75 4.76 4.42 2jopA15 ASN 85 HB2 -0.01 -0.08 0.18 -0.04 2.88 2.93 2jopA15 ASN 85 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.74 2jopA15 ASN 85 HD21 -0.01 -0.06 0.14 -0.04 7.03 7.06 2jopA15 ASN 85 HD22 -0.01 -0.06 0.00 -0.04 7.74 7.64 2jopA15 CYS 86 H -0.01 0.62 -0.45 -0.55 8.50 8.11 2jopA15 CYS 86 HA -0.01 0.11 0.59 -0.75 4.58 4.51 2jopA15 CYS 86 HB2 -0.02 -0.04 -0.06 -0.04 2.97 2.81 2jopA15 CYS 86 HB3 -0.02 0.01 0.10 -0.04 2.97 3.02 2jopA15 GLY 87 H -0.02 0.05 -0.58 -0.55 8.43 7.34 2jopA15 GLY 87 HA2 -0.02 -0.01 0.19 -0.51 4.01 3.66 2jopA15 GLY 87 HA3 -0.02 0.02 0.35 -0.51 4.01 3.85 2jopA15 ASP 88 H -0.02 0.14 0.16 -0.55 8.40 8.13 2jopA15 ASP 88 HA -0.04 0.06 0.43 -0.75 4.63 4.32 2jopA15 ASP 88 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 2jopA15 ASP 88 HB3 -0.03 0.08 0.12 -0.04 2.70 2.83 2jopA15 PRO 89 HA -0.08 0.03 0.31 -0.51 4.44 4.19 2jopA15 PRO 89 HB2 -0.13 0.28 -0.17 -0.04 2.28 2.22 2jopA15 PRO 89 HB3 -0.19 -0.18 -0.85 -0.04 2.02 0.76 2jopA15 PRO 89 HG2 -0.07 0.52 0.13 -0.04 2.03 2.57 2jopA15 PRO 89 HG3 -0.13 -0.30 -0.16 -0.04 2.03 1.40 2jopA15 PRO 89 HD2 -0.05 0.13 0.15 -0.04 3.68 3.87 2jopA15 PRO 89 HD3 -0.08 0.04 0.14 -0.04 3.65 3.72 2jopA15 LEU 90 H -0.04 0.09 0.01 -0.55 8.37 7.89 2jopA15 LEU 90 HA -0.01 0.28 -1.04 -0.75 4.35 2.83 2jopA15 LEU 90 HB2 0.07 0.01 -0.28 -0.04 1.64 1.40 2jopA15 LEU 90 HB3 0.02 -0.01 -0.71 -0.04 1.64 0.90 2jopA15 LEU 90 HG -0.00 -0.01 -0.02 -0.04 1.64 1.57 2jopA15 LEU 90 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.77 2jopA15 LEU 90 HD23 0.12 0.02 -0.17 -0.04 0.89 0.82 2jopA15 SER 91 H 0.01 0.69 0.12 -0.55 8.46 8.74 2jopA15 SER 91 HA 0.06 0.04 0.67 -0.75 4.49 4.51 2jopA15 SER 91 HB2 0.02 0.20 0.08 -0.04 3.95 4.22 2jopA15 SER 91 HB3 0.03 0.04 0.02 -0.04 3.93 3.98 2jopA15 LEU 92 H 0.13 0.13 0.14 -0.55 8.37 8.22 2jopA15 LEU 92 HA 0.18 0.21 0.55 -0.75 4.35 4.53 2jopA15 LEU 92 HB2 0.28 0.03 0.17 -0.04 1.64 2.08 2jopA15 LEU 92 HB3 0.32 -0.12 -0.01 -0.04 1.64 1.80 2jopA15 LEU 92 HG 0.24 0.13 -0.10 -0.04 1.64 1.86 2jopA15 LEU 92 HD13 0.31 -0.03 -0.06 -0.04 0.93 1.11 2jopA15 LEU 92 HD23 0.49 -0.00 -0.07 -0.04 0.89 1.26 2jopA15 GLY 93 H 0.14 0.47 0.16 -0.55 8.43 8.66 2jopA15 GLY 93 HA2 0.08 0.14 0.43 -0.51 4.01 4.15 2jopA15 GLY 93 HA3 0.08 0.11 0.37 -0.51 4.01 4.06 2jopA15 PRO 94 HA 0.14 -0.02 0.37 -0.51 4.44 4.43 2jopA15 PRO 94 HB2 0.07 0.03 -0.10 -0.04 2.28 2.25 2jopA15 PRO 94 HB3 0.10 0.17 -0.04 -0.04 2.02 2.20 2jopA15 PRO 94 HG2 0.06 0.01 0.10 -0.04 2.03 2.16 2jopA15 PRO 94 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 2jopA15 PRO 94 HD2 0.05 0.08 0.22 -0.04 3.68 4.00 2jopA15 PRO 94 HD3 0.05 0.37 0.26 -0.04 3.65 4.29 2jopA15 PHE 95 H 0.18 0.49 0.25 -0.55 8.34 8.71 2jopA15 PHE 95 HA 0.02 0.22 0.89 -0.75 4.62 5.00 2jopA15 PHE 95 HB2 0.04 0.05 -0.01 -0.04 3.15 3.19 2jopA15 PHE 95 HB3 0.02 -0.11 0.17 -0.04 3.06 3.10 2jopA15 PHE 95 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 2jopA15 PHE 95 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.26 2jopA15 PHE 95 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.18 2jopA15 LEU 96 H -0.03 0.10 0.13 -0.55 8.37 8.02 2jopA15 LEU 96 HA -0.37 0.18 0.96 -0.75 4.35 4.37 2jopA15 LEU 96 HB2 -0.28 0.08 0.06 -0.04 1.64 1.46 2jopA15 LEU 96 HB3 -0.72 -0.02 0.00 -0.04 1.64 0.86 2jopA15 LEU 96 HG -0.06 -0.11 0.09 -0.04 1.64 1.52 2jopA15 LEU 96 HD13 -0.19 0.02 -0.17 -0.04 0.93 0.55 2jopA15 LEU 96 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2jopA15 LYS 97 H -0.16 0.11 0.14 -0.55 8.42 7.95 2jopA15 LYS 97 HA -0.08 0.01 0.23 -0.75 4.32 3.73 2jopA15 LYS 97 HB2 -0.07 0.02 0.04 -0.04 1.87 1.82 2jopA15 LYS 97 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.71 2jopA15 LYS 97 HG2 -0.08 0.01 0.06 -0.04 1.46 1.41 2jopA15 LYS 97 HG3 -0.04 0.01 -0.00 -0.04 1.46 1.39 2jopA15 LYS 97 HD2 -0.03 -0.02 -0.30 -0.04 1.69 1.30 2jopA15 LYS 97 HD3 -0.02 0.08 -0.13 -0.04 1.68 1.57 2jopA15 LYS 97 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.83 2jopA15 LYS 97 HE3 0.04 0.05 -0.13 -0.04 2.99 2.91 2jopA15 THR 98 H -0.05 0.03 0.10 -0.55 8.28 7.82 2jopA15 THR 98 HA 0.02 -0.09 0.44 -0.75 4.39 4.00 2jopA15 THR 98 HB -0.01 0.12 0.04 -0.04 4.32 4.43 2jopA15 THR 98 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 2jopA15 TYR 99 H 0.23 0.03 0.10 -0.55 8.29 8.10 2jopA15 TYR 99 HA -0.01 0.25 0.77 -0.75 4.56 4.82 2jopA15 TYR 99 HB2 -0.02 -0.00 -0.01 -0.04 3.06 2.98 2jopA15 TYR 99 HB3 -0.02 -0.12 0.13 -0.04 2.98 2.93 2jopA15 TYR 99 HD2 0.00 0.01 -0.01 -0.04 7.15 7.11 2jopA15 TYR 99 HE2 0.05 -0.09 -0.09 -0.04 6.85 6.68 2jopA15 THR 100 H 0.16 0.16 0.14 -0.55 8.28 8.19 2jopA15 THR 100 HA 0.04 0.33 0.88 -0.75 4.39 4.88 2jopA15 THR 100 HB 0.02 -0.14 0.26 -0.04 4.32 4.42 2jopA15 THR 100 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20 2jopA15 PRO 101 HA -0.03 0.04 0.28 -0.51 4.44 4.21 2jopA15 PRO 101 HB2 0.03 0.05 0.14 -0.04 2.28 2.46 2jopA15 PRO 101 HB3 0.01 0.12 0.16 -0.04 2.02 2.27 2jopA15 PRO 101 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 2jopA15 PRO 101 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 2jopA15 PRO 101 HD2 0.02 0.10 0.19 -0.04 3.68 3.95 2jopA15 PRO 101 HD3 0.03 0.19 0.08 -0.04 3.65 3.90 2jopA15 GLN 102 H -0.03 -0.07 -1.17 -0.55 8.47 6.67 2jopA15 GLN 102 HA 0.01 0.21 0.92 -0.75 4.36 4.75 2jopA15 GLN 102 HB2 0.03 0.02 -0.07 -0.04 2.15 2.09 2jopA15 GLN 102 HB3 0.00 -0.11 0.08 -0.04 2.02 1.95 2jopA15 GLN 102 HG2 0.03 0.03 -0.20 -0.04 2.40 2.21 2jopA15 GLN 102 HG3 0.09 0.02 0.01 -0.04 2.39 2.47 2jopA15 GLN 102 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 2jopA15 GLN 102 HE22 0.03 0.00 -0.02 -0.04 7.69 7.66 2jopA15 SER 103 H -0.04 -0.03 0.13 -0.55 8.46 7.98 2jopA15 SER 103 HA -0.06 0.14 0.59 -0.75 4.49 4.41 2jopA15 SER 103 HB2 0.00 -0.03 0.14 -0.04 3.95 4.02 2jopA15 SER 103 HB3 0.01 0.03 0.10 -0.04 3.93 4.04 2jopA15 SER 104 H -0.04 0.31 0.24 -0.55 8.46 8.42 2jopA15 SER 104 HA 0.00 0.29 0.83 -0.75 4.49 4.86 2jopA15 SER 104 HB2 0.05 -0.05 0.06 -0.04 3.95 3.97 2jopA15 SER 104 HB3 0.15 0.08 0.07 -0.04 3.93 4.19 2jopA15 ILE 105 H -0.10 0.82 0.37 -0.55 8.25 8.79 2jopA15 ILE 105 HA -0.22 0.06 0.96 -0.75 4.18 4.22 2jopA15 ILE 105 HB -0.28 0.11 -0.11 -0.04 1.89 1.57 2jopA15 ILE 105 HG12 -0.57 -0.00 -0.18 -0.04 1.49 0.69 2jopA15 ILE 105 HG13 -0.14 0.13 -0.15 -0.04 1.21 1.00 2jopA15 ILE 105 HG23 -0.39 -0.00 -0.42 -0.04 0.93 0.07 2jopA15 ILE 105 HD13 -0.12 -0.05 -0.32 -0.04 0.88 0.34 2jopA15 ILE 106 H -0.26 0.60 0.12 -0.55 8.25 8.16 2jopA15 ILE 106 HA -0.38 0.03 0.96 -0.75 4.18 4.04 2jopA15 ILE 106 HB -0.33 0.03 0.05 -0.04 1.89 1.61 2jopA15 ILE 106 HG12 -0.28 -0.02 0.02 -0.04 1.49 1.17 2jopA15 ILE 106 HG13 -0.28 -0.04 -0.28 -0.04 1.21 0.58 2jopA15 ILE 106 HG23 -0.53 0.03 -0.09 -0.04 0.93 0.30 2jopA15 ILE 106 HD13 -0.12 0.01 -0.08 -0.04 0.88 0.64 2jopA15 CYS 107 H -0.75 0.11 0.12 -0.55 8.50 7.43 2jopA15 CYS 107 HA -0.72 -0.00 0.90 -0.75 4.58 3.99 2jopA15 CYS 107 HB2 -3.25 -0.07 -0.00 -0.04 2.97 -0.39 2jopA15 CYS 107 HB3 -1.31 0.43 0.32 -0.04 2.97 2.38 2jopA15 TYR 108 H -0.61 0.48 0.24 -0.55 8.29 7.84 2jopA15 TYR 108 HA -0.30 0.11 0.91 -0.75 4.56 4.53 2jopA15 TYR 108 HB2 -0.17 0.01 -0.05 -0.04 3.06 2.80 2jopA15 TYR 108 HB3 -0.11 -0.02 0.14 -0.04 2.98 2.95 2jopA15 TYR 108 HD2 -0.12 0.03 -0.10 -0.04 7.15 6.92 2jopA15 TYR 108 HE2 -0.08 -0.02 -0.06 -0.04 6.85 6.65 2jopA15 GLY 109 H 0.12 0.24 0.21 -0.55 8.43 8.46 2jopA15 GLY 109 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 2jopA15 GLY 109 HA3 0.12 0.17 0.88 -0.51 4.01 4.67 2jopA15 GLN 110 H 0.14 0.14 0.17 -0.55 8.47 8.37 2jopA15 GLN 110 HA 0.08 0.17 0.75 -0.75 4.36 4.60 2jopA15 GLN 110 HB2 0.05 0.01 0.05 -0.04 2.15 2.22 2jopA15 GLN 110 HB3 0.04 -0.03 0.08 -0.04 2.02 2.08 2jopA15 GLN 110 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.34 2jopA15 GLN 110 HG3 -0.02 0.17 -0.15 -0.04 2.39 2.34 2jopA15 GLN 110 HE21 -0.01 0.00 0.00 -0.04 6.97 6.93 2jopA15 GLN 110 HE22 -0.00 0.01 0.02 -0.04 7.69 7.67 2jopA15 LEU 111 H -0.05 0.18 0.08 -0.55 8.37 8.03 2jopA15 LEU 111 HA -0.75 0.01 0.31 -0.75 4.35 3.16 2jopA15 LEU 111 HB2 -0.27 0.04 0.11 -0.04 1.64 1.48 2jopA15 LEU 111 HB3 -0.20 0.01 0.11 -0.04 1.64 1.52 2jopA15 LEU 111 HG -0.25 -0.02 -0.24 -0.04 1.64 1.09 2jopA15 LEU 111 HD13 -0.89 -0.01 -0.03 -0.04 0.93 -0.04 2jopA15 LEU 111 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.66 2jopA15 GLY 112 H -1.00 0.14 0.09 -0.55 8.43 7.11 2jopA15 GLY 112 HA2 -0.06 -0.13 0.37 -0.51 4.01 3.69 2jopA15 GLY 112 HA3 -0.01 0.26 0.86 -0.51 4.01 4.61 2jopA15 SER 113 H -0.22 0.55 -0.05 -0.55 8.46 8.19 2jopA15 SER 113 HA 0.07 0.21 0.94 -0.75 4.49 4.96 2jopA15 SER 113 HB2 0.15 0.06 0.31 -0.04 3.95 4.44 2jopA15 SER 113 HB3 0.10 -0.07 0.16 -0.04 3.93 4.08 2jopA15 PHE 114 H 0.30 0.83 0.11 -0.55 8.34 9.03 2jopA15 PHE 114 HA 0.60 0.12 0.41 -0.75 4.62 4.99 2jopA15 PHE 114 HB2 -0.13 0.13 -0.18 -0.04 3.15 2.93 2jopA15 PHE 114 HB3 0.19 -0.01 0.06 -0.04 3.06 3.26 2jopA15 PHE 114 HD2 -0.14 0.10 -0.22 -0.04 7.28 6.98 2jopA15 PHE 114 HE2 -0.85 -0.01 -0.06 -0.04 7.38 6.42 2jopA15 PHE 114 HZ -2.48 0.06 -0.08 -0.04 7.32 4.78 2jopA15 SER 115 H 0.21 0.25 -0.81 -0.55 8.46 7.56 2jopA15 SER 115 HA 0.11 0.13 0.63 -0.75 4.49 4.60 2jopA15 SER 115 HB2 0.07 -0.08 0.03 -0.04 3.95 3.93 2jopA15 SER 115 HB3 0.08 0.04 0.04 -0.04 3.93 4.05 2jopA15 ASN 116 H 0.12 0.22 0.04 -0.55 8.53 8.37 2jopA15 ASN 116 HA 0.04 0.19 0.97 -0.75 4.76 5.21 2jopA15 ASN 116 HB2 0.03 0.00 -0.05 -0.04 2.88 2.82 2jopA15 ASN 116 HB3 0.02 0.03 0.14 -0.04 2.79 2.95 2jopA15 ASN 116 HD21 0.02 0.00 0.03 -0.04 7.03 7.04 2jopA15 ASN 116 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 2jopA15 CYS 117 H 0.02 0.27 0.17 -0.55 8.50 8.42 2jopA15 CYS 117 HA -0.34 -0.03 0.74 -0.75 4.58 4.20 2jopA15 CYS 117 HB2 -0.03 0.05 -0.10 -0.04 2.97 2.84 2jopA15 CYS 117 HB3 -0.28 -0.04 -0.06 -0.04 2.97 2.55 2jopA15 SER 118 H -0.25 0.36 0.06 -0.55 8.46 8.08 2jopA15 SER 118 HA 0.03 0.10 0.50 -0.75 4.49 4.38 2jopA15 SER 118 HB2 0.23 0.06 0.03 -0.04 3.95 4.23 2jopA15 SER 118 HB3 0.09 -0.04 0.17 -0.04 3.93 4.12 2jopA15 HIS 119 H 0.14 0.12 0.15 -0.55 8.41 8.27 2jopA15 HIS 119 HA -0.11 0.17 0.58 -0.75 4.63 4.52 2jopA15 HIS 119 HB2 -0.03 -0.07 0.09 -0.04 3.26 3.21 2jopA15 HIS 119 HB3 -0.04 0.24 0.09 -0.04 3.20 3.45 2jopA15 HIS 119 HD2 -0.08 -0.17 -0.14 -0.04 6.97 6.54 2jopA15 HIS 119 HE1 -0.01 -0.05 0.06 -0.04 7.75 7.71 2jopA15 SER 120 H -0.05 0.38 0.12 -0.55 8.46 8.37 2jopA15 SER 120 HA -0.08 -0.01 0.40 -0.75 4.49 4.05 2jopA15 SER 120 HB2 -0.15 0.02 -0.06 -0.04 3.95 3.72 2jopA15 SER 120 HB3 -0.05 0.00 0.15 -0.04 3.93 3.99 2jopA15 ARG 121 H 0.02 0.33 0.25 -0.55 8.46 8.51 2jopA15 ARG 121 HA 0.01 0.23 0.90 -0.75 4.34 4.73 2jopA15 ARG 121 HB2 0.03 -0.00 0.02 -0.04 1.90 1.91 2jopA15 ARG 121 HB3 0.01 0.01 -0.01 -0.04 1.80 1.76 2jopA15 ARG 121 HG2 0.02 0.05 -0.10 -0.04 1.67 1.61 2jopA15 ARG 121 HG3 0.06 -0.10 -0.55 -0.04 1.67 1.04 2jopA15 ARG 121 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.14 2jopA15 ARG 121 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.10 2jopA15 ASN 122 H 0.06 -0.01 0.04 -0.55 8.53 8.08 2jopA15 ASN 122 HA 0.01 0.19 0.52 -0.75 4.76 4.74 2jopA15 ASN 122 HB2 0.15 -0.08 0.18 -0.04 2.88 3.08 2jopA15 ASN 122 HB3 0.01 0.07 0.09 -0.04 2.79 2.91 2jopA15 ASN 122 HD21 -0.01 0.08 -0.18 -0.04 7.03 6.89 2jopA15 ASN 122 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 2jopA15 ASP 123 H 0.09 0.12 0.01 -0.55 8.40 8.08 2jopA15 ASP 123 HA 0.04 0.19 0.72 -0.75 4.63 4.82 2jopA15 ASP 123 HB2 0.09 -0.04 0.12 -0.04 2.71 2.84 2jopA15 ASP 123 HB3 0.07 0.06 -0.04 -0.04 2.70 2.75 2jopA15 MET 124 H -0.01 0.34 -0.10 -0.55 8.47 8.16 2jopA15 MET 124 HA -0.08 -0.09 0.19 -0.75 4.52 3.79 2jopA15 MET 124 HB2 -0.08 -0.01 -0.08 -0.04 2.15 1.94 2jopA15 MET 124 HB3 -0.05 0.10 -0.12 -0.04 2.03 1.92 2jopA15 MET 124 HG2 -0.09 0.03 0.03 -0.04 2.63 2.56 2jopA15 MET 124 HG3 -0.24 -0.03 -0.12 -0.04 2.56 2.14 2jopA15 MET 124 HE3 -0.04 -0.01 -0.06 -0.04 2.10 1.95 2jopA15 CYS 125 H -0.16 0.05 0.13 -0.55 8.50 7.98 2jopA15 CYS 125 HA 0.07 0.14 0.41 -0.75 4.58 4.45 2jopA15 CYS 125 HB2 -0.03 -0.10 -0.04 -0.04 2.97 2.77 2jopA15 CYS 125 HB3 -0.07 0.05 0.06 -0.04 2.97 2.98 2jopA15 HIS 126 H 0.30 0.23 0.11 -0.55 8.41 8.51 2jopA15 HIS 126 HA 0.09 0.10 0.45 -0.75 4.63 4.52 2jopA15 HIS 126 HB2 0.03 0.05 0.18 -0.04 3.26 3.49 2jopA15 HIS 126 HB3 0.04 0.02 0.14 -0.04 3.20 3.36 2jopA15 HIS 126 HD2 0.01 -0.02 0.09 -0.04 6.97 7.00 2jopA15 HIS 126 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 2jopA15 SER 127 H 0.43 0.62 -0.07 -0.55 8.46 8.90 2jopA15 SER 127 HA 0.05 0.07 0.16 -0.75 4.49 4.01 2jopA15 SER 127 HB2 -0.06 0.36 -0.24 -0.04 3.95 3.97 2jopA15 SER 127 HB3 -0.02 -0.28 -0.04 -0.04 3.93 3.56 2jopA15 LEU 128 H 0.29 -0.06 -0.65 -0.55 8.37 7.41 2jopA15 LEU 128 HA 0.16 0.08 0.23 -0.75 4.35 4.06 2jopA15 LEU 128 HB2 0.20 -0.24 -0.03 -0.04 1.64 1.53 2jopA15 LEU 128 HB3 0.16 0.08 -0.19 -0.04 1.64 1.66 2jopA15 LEU 128 HG 0.05 -0.03 -0.32 -0.04 1.64 1.30 2jopA15 LEU 128 HD13 0.07 0.11 -0.14 -0.04 0.93 0.93 2jopA15 LEU 128 HD23 0.15 -0.03 -0.23 -0.04 0.89 0.73 2jopA15 GLY 129 H 0.18 0.31 -0.32 -0.55 8.43 8.05 2jopA15 GLY 129 HA2 0.22 0.09 0.74 -0.51 4.01 4.55 2jopA15 GLY 129 HA3 0.24 0.01 0.38 -0.51 4.01 4.13 2jopA15 LEU 130 H 0.08 0.30 0.15 -0.55 8.37 8.35 2jopA15 LEU 130 HA 0.10 0.33 0.64 -0.75 4.35 4.67 2jopA15 LEU 130 HB2 0.17 -0.06 -0.03 -0.04 1.64 1.68 2jopA15 LEU 130 HB3 0.13 -0.05 -0.11 -0.04 1.64 1.56 2jopA15 LEU 130 HG 0.24 0.06 -0.25 -0.04 1.64 1.65 2jopA15 LEU 130 HD13 0.35 -0.03 -0.10 -0.04 0.93 1.11 2jopA15 LEU 130 HD23 0.19 0.02 -0.25 -0.04 0.89 0.81 2jopA15 THR 131 H 0.00 0.61 0.05 -0.55 8.28 8.40 2jopA15 THR 131 HA -0.12 0.03 0.99 -0.75 4.39 4.54 2jopA15 THR 131 HB -0.07 0.16 0.14 -0.04 4.32 4.51 2jopA15 THR 131 HG23 -0.11 -0.00 -0.02 -0.04 1.22 1.05 2jopA15 CYS 132 H -0.04 0.12 -0.12 -0.55 8.50 7.91 2jopA15 CYS 132 HA -0.02 -0.20 0.13 -0.75 4.58 3.73 2jopA15 CYS 132 HB2 -0.03 -0.05 0.25 -0.04 2.97 3.11 2jopA15 CYS 132 HB3 -0.03 0.20 -0.04 -0.04 2.97 3.06 2jopA15 LEU 133 H -0.02 0.14 -1.25 -0.55 8.37 6.68 2jopA15 LEU 133 HA -0.02 -0.04 0.15 -0.75 4.35 3.69 2jopA15 LEU 133 HB2 -0.02 -0.13 0.01 -0.04 1.64 1.46 2jopA15 LEU 133 HB3 -0.02 0.31 0.04 -0.04 1.64 1.93 2jopA15 LEU 133 HG -0.01 0.01 -0.26 -0.04 1.64 1.34 2jopA15 LEU 133 HD13 -0.01 -0.05 -0.00 -0.04 0.93 0.83 2jopA15 LEU 133 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.81 2jopA15 GLU 134 H -0.02 0.58 -0.05 -0.55 8.60 8.56 2jopA15 GLU 134 HA -0.01 0.13 0.41 -0.75 4.29 4.07 2jopA15 GLU 134 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.05 2jopA15 GLU 134 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.93 2jopA15 GLU 134 HG2 -0.03 0.24 0.08 -0.04 2.34 2.59 2jopA15 GLU 134 HG3 -0.04 -0.04 -0.00 -0.04 2.34 2.22