============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 -1.779 -10.920 -2.972 -99.200 -91.000 TYR 18 0.840 0.376 13.415 2.177 -99.200 -91.000 TRP 22 1.040 -9.155 4.180 -2.154 -99.200 -91.000 TRP6 22 1.020 -8.555 2.664 -0.483 -99.200 -91.000 TYR 23 0.840 -1.758 8.077 -1.470 -99.200 -91.000 TYR 32 0.840 2.423 -12.939 1.193 -99.200 -91.000 HIS 40 0.900 9.362 3.563 -0.353 -99.200 -91.000 PHE 41 1.000 1.678 5.169 2.413 -99.200 -91.000 TRP 44 1.040 3.078 8.109 4.764 -99.200 -91.000 TRP6 44 1.020 0.758 7.956 5.019 -99.200 -91.000 HIS 46 0.900 1.026 7.502 10.678 -99.200 -91.000 TYR 48 0.840 9.818 9.923 6.065 -99.200 -91.000 TRP 51 1.040 6.064 -2.625 8.322 -99.200 -91.000 TRP6 51 1.020 6.309 -4.701 7.232 -99.200 -91.000 TYR 53 0.840 -3.700 -4.654 10.091 -99.200 -91.000 TRP 54 1.040 -3.828 -9.184 3.220 -99.200 -91.000 TRP6 54 1.020 -1.765 -9.394 2.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtfA15 ASN 7 H 0.00 0.16 -0.04 -0.55 8.53 8.11 2jtfA15 ASN 7 HA -0.00 -0.05 0.20 -0.75 4.76 4.16 2jtfA15 ASN 7 HB2 0.01 -0.01 0.06 -0.04 2.88 2.90 2jtfA15 ASN 7 HB3 0.01 -0.02 0.14 -0.04 2.79 2.87 2jtfA15 ASN 7 HD21 0.01 -0.02 0.02 -0.04 7.03 6.99 2jtfA15 ASN 7 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.65 2jtfA15 ARG 8 H -0.01 0.14 0.11 -0.55 8.46 8.15 2jtfA15 ARG 8 HA -0.01 0.17 0.88 -0.75 4.34 4.63 2jtfA15 ARG 8 HB2 -0.00 0.00 0.13 -0.04 1.90 1.99 2jtfA15 ARG 8 HB3 -0.01 -0.10 0.26 -0.04 1.80 1.91 2jtfA15 ARG 8 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 2jtfA15 ARG 8 HG3 -0.01 0.10 -0.08 -0.04 1.67 1.63 2jtfA15 ARG 8 HD2 -0.01 0.08 0.12 -0.04 3.22 3.37 2jtfA15 ARG 8 HD3 -0.00 -0.03 0.05 -0.04 3.22 3.20 2jtfA15 PRO 9 HA -0.02 0.37 0.43 -0.51 4.44 4.71 2jtfA15 PRO 9 HB2 -0.03 -0.07 -0.04 -0.04 2.28 2.10 2jtfA15 PRO 9 HB3 -0.01 0.05 0.06 -0.04 2.02 2.07 2jtfA15 PRO 9 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 2jtfA15 PRO 9 HG3 -0.01 0.12 0.07 -0.04 2.03 2.17 2jtfA15 PRO 9 HD2 -0.02 0.01 0.20 -0.04 3.68 3.83 2jtfA15 PRO 9 HD3 -0.01 0.33 0.45 -0.04 3.65 4.38 2jtfA15 GLY 10 H -0.04 0.19 0.14 -0.55 8.43 8.17 2jtfA15 GLY 10 HA2 -0.08 0.19 0.15 -0.51 4.01 3.76 2jtfA15 GLY 10 HA3 -0.08 -0.02 -0.03 -0.51 4.01 3.37 2jtfA15 ILE 11 H -0.13 0.02 0.24 -0.55 8.25 7.84 2jtfA15 ILE 11 HA -0.15 0.14 0.63 -0.75 4.18 4.04 2jtfA15 ILE 11 HB -0.34 -0.01 0.25 -0.04 1.89 1.74 2jtfA15 ILE 11 HG12 -0.06 0.01 -0.12 -0.04 1.49 1.27 2jtfA15 ILE 11 HG13 -0.06 0.09 -0.19 -0.04 1.21 1.01 2jtfA15 ILE 11 HG23 -0.21 -0.01 -0.06 -0.04 0.93 0.61 2jtfA15 ILE 11 HD13 0.16 0.03 -0.15 -0.04 0.88 0.88 2jtfA15 THR 12 H -0.09 0.55 -0.08 -0.55 8.28 8.10 2jtfA15 THR 12 HA 0.01 0.09 0.38 -0.75 4.39 4.11 2jtfA15 THR 12 HB 0.01 -0.06 0.01 -0.04 4.32 4.24 2jtfA15 THR 12 HG23 0.03 0.00 0.05 -0.04 1.22 1.27 2jtfA15 PHE 13 H -0.26 -0.02 -0.96 -0.55 8.34 6.55 2jtfA15 PHE 13 HA 0.10 -0.04 0.11 -0.75 4.62 4.04 2jtfA15 PHE 13 HB2 0.05 0.22 -0.05 -0.04 3.15 3.33 2jtfA15 PHE 13 HB3 0.19 -0.04 0.13 -0.04 3.06 3.30 2jtfA15 PHE 13 HD2 0.11 -0.01 -0.16 -0.04 7.28 7.17 2jtfA15 PHE 13 HE2 -0.66 -0.03 -0.03 -0.04 7.38 6.62 2jtfA15 PHE 13 HZ -0.52 -0.01 -0.01 -0.04 7.32 6.74 2jtfA15 GLU 14 H 0.06 0.02 -0.53 -0.55 8.60 7.60 2jtfA15 GLU 14 HA 0.10 0.19 0.93 -0.75 4.29 4.76 2jtfA15 GLU 14 HB2 0.04 -0.07 -0.08 -0.04 2.09 1.94 2jtfA15 GLU 14 HB3 0.04 0.12 -0.09 -0.04 1.99 2.01 2jtfA15 GLU 14 HG2 0.08 0.04 -0.11 -0.04 2.34 2.31 2jtfA15 GLU 14 HG3 0.09 0.15 -0.25 -0.04 2.34 2.29 2jtfA15 ILE 15 H 0.05 0.17 0.04 -0.55 8.25 7.96 2jtfA15 ILE 15 HA -0.04 0.13 0.56 -0.75 4.18 4.08 2jtfA15 ILE 15 HB 0.01 -0.01 0.12 -0.04 1.89 1.96 2jtfA15 ILE 15 HG12 -0.03 -0.09 -0.45 -0.04 1.49 0.87 2jtfA15 ILE 15 HG13 0.03 -0.05 -0.10 -0.04 1.21 1.05 2jtfA15 ILE 15 HG23 -0.05 0.02 -0.07 -0.04 0.93 0.79 2jtfA15 ILE 15 HD13 0.02 0.03 -0.04 -0.04 0.88 0.85 2jtfA15 GLY 16 H -0.06 0.64 0.43 -0.55 8.43 8.89 2jtfA15 GLY 16 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 2jtfA15 GLY 16 HA3 -0.03 0.18 0.88 -0.51 4.01 4.53 2jtfA15 ALA 17 H -0.04 0.40 0.11 -0.55 8.40 8.33 2jtfA15 ALA 17 HA -0.03 0.13 0.66 -0.75 4.34 4.35 2jtfA15 ALA 17 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 2jtfA15 ARG 18 H -0.03 0.49 0.25 -0.55 8.46 8.61 2jtfA15 ARG 18 HA -0.05 0.49 0.92 -0.75 4.34 4.95 2jtfA15 ARG 18 HB2 -0.01 0.03 0.02 -0.04 1.90 1.89 2jtfA15 ARG 18 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.69 2jtfA15 ARG 18 HG2 -0.02 -0.04 0.09 -0.04 1.67 1.65 2jtfA15 ARG 18 HG3 -0.01 -0.09 -0.00 -0.04 1.67 1.54 2jtfA15 ARG 18 HD2 -0.01 -0.01 -0.17 -0.04 3.22 2.99 2jtfA15 ARG 18 HD3 -0.03 0.11 -0.33 -0.04 3.22 2.92 2jtfA15 LEU 19 H -0.09 0.38 0.11 -0.55 8.37 8.23 2jtfA15 LEU 19 HA -0.06 0.02 0.17 -0.75 4.35 3.72 2jtfA15 LEU 19 HB2 -0.08 0.00 -0.19 -0.04 1.64 1.34 2jtfA15 LEU 19 HB3 -0.10 -0.05 -0.24 -0.04 1.64 1.21 2jtfA15 LEU 19 HG -0.15 0.04 -0.46 -0.04 1.64 1.04 2jtfA15 LEU 19 HD13 -0.16 -0.02 -0.21 -0.04 0.93 0.50 2jtfA15 LEU 19 HD23 -0.21 -0.02 -0.46 -0.04 0.89 0.16 2jtfA15 GLU 20 H -0.03 0.50 0.20 -0.55 8.60 8.72 2jtfA15 GLU 20 HA 0.04 0.24 0.58 -0.75 4.29 4.40 2jtfA15 GLU 20 HB2 -0.04 0.12 0.19 -0.04 2.09 2.31 2jtfA15 GLU 20 HB3 0.18 -0.02 -0.11 -0.04 1.99 2.01 2jtfA15 GLU 20 HG2 0.03 0.08 -0.22 -0.04 2.34 2.20 2jtfA15 GLU 20 HG3 -0.04 -0.22 -0.02 -0.04 2.34 2.02 2jtfA15 ALA 21 H -0.10 0.71 0.24 -0.55 8.40 8.70 2jtfA15 ALA 21 HA 0.01 0.16 1.13 -0.75 4.34 4.89 2jtfA15 ALA 21 HB3 -0.23 -0.00 0.01 -0.04 1.41 1.14 2jtfA15 LEU 22 H -0.42 0.86 0.39 -0.55 8.37 8.65 2jtfA15 LEU 22 HA -0.75 0.55 0.76 -0.75 4.35 4.16 2jtfA15 LEU 22 HB2 -3.33 -0.03 -0.10 -0.04 1.64 -1.87 2jtfA15 LEU 22 HB3 -1.02 -0.03 0.14 -0.04 1.64 0.69 2jtfA15 LEU 22 HG -0.96 -0.06 -0.35 -0.04 1.64 0.23 2jtfA15 LEU 22 HD13 -0.78 0.03 -0.08 -0.04 0.93 0.06 2jtfA15 LEU 22 HD23 -0.30 -0.01 -0.12 -0.04 0.89 0.43 2jtfA15 ASP 23 H -0.18 0.55 0.43 -0.55 8.40 8.65 2jtfA15 ASP 23 HA -0.01 0.06 0.12 -0.75 4.63 4.04 2jtfA15 ASP 23 HB2 0.11 0.51 0.58 -0.04 2.71 3.87 2jtfA15 ASP 23 HB3 0.61 0.01 0.23 -0.04 2.70 3.51 2jtfA15 TYR 24 H 0.22 0.23 0.14 -0.55 8.29 8.33 2jtfA15 TYR 24 HA -0.02 0.09 0.44 -0.75 4.56 4.32 2jtfA15 TYR 24 HB2 0.27 -0.00 -0.15 -0.04 3.06 3.14 2jtfA15 TYR 24 HB3 0.01 0.03 0.15 -0.04 2.98 3.13 2jtfA15 TYR 24 HD2 -0.07 -0.01 0.02 -0.04 7.15 7.04 2jtfA15 TYR 24 HE2 -0.23 -0.12 -0.01 -0.04 6.85 6.46 2jtfA15 LEU 25 H 0.32 0.48 0.77 -0.55 8.37 9.39 2jtfA15 LEU 25 HA 0.05 0.18 0.76 -0.75 4.35 4.59 2jtfA15 LEU 25 HB2 0.15 0.01 0.01 -0.04 1.64 1.77 2jtfA15 LEU 25 HB3 0.08 0.02 0.13 -0.04 1.64 1.83 2jtfA15 LEU 25 HG 0.07 0.02 0.01 -0.04 1.64 1.70 2jtfA15 LEU 25 HD13 0.18 -0.01 -0.15 -0.04 0.93 0.90 2jtfA15 LEU 25 HD23 0.05 -0.02 0.08 -0.04 0.89 0.95 2jtfA15 GLN 26 H 0.11 0.21 -0.63 -0.55 8.47 7.62 2jtfA15 GLN 26 HA -0.07 -0.10 0.21 -0.75 4.36 3.65 2jtfA15 GLN 26 HB2 -0.01 0.14 -0.33 -0.04 2.15 1.91 2jtfA15 GLN 26 HB3 -0.03 0.01 0.29 -0.04 2.02 2.24 2jtfA15 GLN 26 HG2 -0.04 0.02 -0.06 -0.04 2.40 2.28 2jtfA15 GLN 26 HG3 -0.07 -0.01 -0.04 -0.04 2.39 2.23 2jtfA15 GLN 26 HE21 -0.06 0.03 -0.14 -0.04 6.97 6.75 2jtfA15 GLN 26 HE22 -0.04 0.04 -0.15 -0.04 7.69 7.50 2jtfA15 LYS 27 H 0.04 0.35 0.26 -0.55 8.42 8.51 2jtfA15 LYS 27 HA -0.05 0.22 0.87 -0.75 4.32 4.61 2jtfA15 LYS 27 HB2 0.15 0.02 -0.07 -0.04 1.87 1.92 2jtfA15 LYS 27 HB3 0.09 0.14 -0.20 -0.04 1.79 1.78 2jtfA15 LYS 27 HG2 0.16 -0.03 -0.33 -0.04 1.46 1.21 2jtfA15 LYS 27 HG3 0.40 -0.03 -0.09 -0.04 1.46 1.70 2jtfA15 LYS 27 HD2 0.12 0.05 -0.09 -0.04 1.69 1.73 2jtfA15 LYS 27 HD3 0.16 -0.04 -0.06 -0.04 1.68 1.70 2jtfA15 LYS 27 HE2 0.29 -0.04 -0.21 -0.04 2.99 2.99 2jtfA15 LYS 27 HE3 0.17 0.05 -0.18 -0.04 2.99 2.99 2jtfA15 TRP 28 H 0.25 0.19 0.03 -0.55 7.97 7.90 2jtfA15 TRP 28 HA -0.22 0.25 0.31 -0.75 4.62 4.21 2jtfA15 TRP 28 HB2 -0.03 0.00 0.12 -0.04 3.23 3.29 2jtfA15 TRP 28 HB3 -0.08 -0.01 -0.14 -0.04 3.23 2.96 2jtfA15 TRP 28 HD1 -0.00 0.00 -0.01 -0.04 7.22 7.17 2jtfA15 TRP 28 HE1 -0.00 0.03 -0.08 -0.04 10.20 10.11 2jtfA15 TRP 28 HE3 -0.11 0.02 -0.58 -0.04 7.59 6.88 2jtfA15 TRP 28 HZ2 0.00 0.04 -0.11 -0.04 7.44 7.33 2jtfA15 TRP 28 HZ3 -0.05 -0.20 -0.82 -0.04 7.13 6.03 2jtfA15 TRP 28 HH2 0.00 -0.05 -0.49 -0.04 7.19 6.61 2jtfA15 TYR 29 H -0.57 0.85 0.24 -0.55 8.29 8.26 2jtfA15 TYR 29 HA 0.09 0.19 0.82 -0.75 4.56 4.91 2jtfA15 TYR 29 HB2 0.05 0.02 0.02 -0.04 3.06 3.11 2jtfA15 TYR 29 HB3 0.07 -0.05 -0.06 -0.04 2.98 2.89 2jtfA15 TYR 29 HD2 0.06 -0.04 -0.14 -0.04 7.15 6.99 2jtfA15 TYR 29 HE2 0.29 -0.03 -0.18 -0.04 6.85 6.89 2jtfA15 PRO 30 HA 0.04 0.17 0.33 -0.51 4.44 4.47 2jtfA15 PRO 30 HB2 0.05 -0.02 0.12 -0.04 2.28 2.39 2jtfA15 PRO 30 HB3 0.03 0.05 0.01 -0.04 2.02 2.07 2jtfA15 PRO 30 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 2jtfA15 PRO 30 HG3 0.06 0.06 0.04 -0.04 2.03 2.15 2jtfA15 PRO 30 HD2 0.14 0.06 0.19 -0.04 3.68 4.03 2jtfA15 PRO 30 HD3 0.15 0.19 0.26 -0.04 3.65 4.20 2jtfA15 SER 31 H -0.03 0.78 0.35 -0.55 8.46 9.02 2jtfA15 SER 31 HA -0.01 0.15 0.91 -0.75 4.49 4.79 2jtfA15 SER 31 HB2 -0.25 0.02 -0.02 -0.04 3.95 3.66 2jtfA15 SER 31 HB3 -0.44 -0.04 -0.03 -0.04 3.93 3.37 2jtfA15 ARG 32 H -0.15 0.64 0.29 -0.55 8.46 8.68 2jtfA15 ARG 32 HA -0.09 0.46 1.10 -0.75 4.34 5.06 2jtfA15 ARG 32 HB2 -0.06 -0.03 0.12 -0.04 1.90 1.88 2jtfA15 ARG 32 HB3 -0.11 0.00 -0.07 -0.04 1.80 1.58 2jtfA15 ARG 32 HG2 -0.05 0.10 -0.17 -0.04 1.67 1.51 2jtfA15 ARG 32 HG3 -0.02 -0.06 -0.31 -0.04 1.67 1.24 2jtfA15 ARG 32 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.08 2jtfA15 ARG 32 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.12 2jtfA15 ILE 33 H -0.11 0.67 0.29 -0.55 8.25 8.56 2jtfA15 ILE 33 HA -0.19 0.19 0.88 -0.75 4.18 4.30 2jtfA15 ILE 33 HB -0.08 -0.02 0.27 -0.04 1.89 2.02 2jtfA15 ILE 33 HG12 -0.13 0.01 -0.08 -0.04 1.49 1.25 2jtfA15 ILE 33 HG13 -0.10 0.18 0.01 -0.04 1.21 1.26 2jtfA15 ILE 33 HG23 -0.10 -0.03 -0.23 -0.04 0.93 0.53 2jtfA15 ILE 33 HD13 -0.09 -0.00 -0.02 -0.04 0.88 0.72 2jtfA15 GLU 34 H -0.22 0.77 0.37 -0.55 8.60 8.97 2jtfA15 GLU 34 HA -0.13 0.16 0.94 -0.75 4.29 4.51 2jtfA15 GLU 34 HB2 -0.18 0.05 0.03 -0.04 2.09 1.95 2jtfA15 GLU 34 HB3 -0.14 0.00 0.08 -0.04 1.99 1.89 2jtfA15 GLU 34 HG2 -0.17 -0.03 -0.29 -0.04 2.34 1.81 2jtfA15 GLU 34 HG3 -0.35 -0.00 -0.04 -0.04 2.34 1.91 2jtfA15 LYS 35 H -0.22 0.26 0.18 -0.55 8.42 8.09 2jtfA15 LYS 35 HA -0.04 0.11 0.44 -0.75 4.32 4.07 2jtfA15 LYS 35 HB2 -0.12 0.19 -0.22 -0.04 1.87 1.68 2jtfA15 LYS 35 HB3 -0.43 -0.10 -0.06 -0.04 1.79 1.16 2jtfA15 LYS 35 HG2 0.26 0.01 -0.04 -0.04 1.46 1.66 2jtfA15 LYS 35 HG3 0.22 0.01 -0.04 -0.04 1.46 1.60 2jtfA15 LYS 35 HD2 0.07 -0.07 0.16 -0.04 1.69 1.81 2jtfA15 LYS 35 HD3 0.05 0.10 0.13 -0.04 1.68 1.93 2jtfA15 LYS 35 HE2 0.16 0.01 0.05 -0.04 2.99 3.17 2jtfA15 LYS 35 HE3 0.10 0.01 0.05 -0.04 2.99 3.11 2jtfA15 ILE 36 H 0.04 0.29 0.17 -0.55 8.25 8.20 2jtfA15 ILE 36 HA -0.13 0.12 1.06 -0.75 4.18 4.48 2jtfA15 ILE 36 HB -0.17 0.02 0.01 -0.04 1.89 1.71 2jtfA15 ILE 36 HG12 -0.07 0.04 -0.35 -0.04 1.49 1.08 2jtfA15 ILE 36 HG13 -0.00 -0.08 -0.36 -0.04 1.21 0.73 2jtfA15 ILE 36 HG23 -0.42 0.00 -0.09 -0.04 0.93 0.38 2jtfA15 ILE 36 HD13 0.14 0.00 -0.31 -0.04 0.88 0.67 2jtfA15 ASP 37 H -0.13 0.83 0.26 -0.55 8.40 8.80 2jtfA15 ASP 37 HA 0.14 0.16 0.86 -0.75 4.63 5.03 2jtfA15 ASP 37 HB2 0.27 0.09 -0.14 -0.04 2.71 2.89 2jtfA15 ASP 37 HB3 0.09 -0.03 0.12 -0.04 2.70 2.84 2jtfA15 TYR 38 H 0.37 0.27 0.05 -0.55 8.29 8.43 2jtfA15 TYR 38 HA 0.56 0.10 0.43 -0.75 4.56 4.90 2jtfA15 TYR 38 HB2 0.22 0.04 -0.02 -0.04 3.06 3.27 2jtfA15 TYR 38 HB3 0.43 0.08 0.08 -0.04 2.98 3.52 2jtfA15 TYR 38 HD2 0.31 0.00 0.00 -0.04 7.15 7.42 2jtfA15 TYR 38 HE2 0.28 0.04 -0.02 -0.04 6.85 7.11 2jtfA15 GLU 39 H 0.23 -0.02 -0.22 -0.55 8.60 8.04 2jtfA15 GLU 39 HA 0.14 0.14 0.40 -0.75 4.29 4.21 2jtfA15 GLU 39 HB2 0.10 0.02 0.08 -0.04 2.09 2.25 2jtfA15 GLU 39 HB3 0.06 -0.12 0.07 -0.04 1.99 1.96 2jtfA15 GLU 39 HG2 0.03 0.05 -0.25 -0.04 2.34 2.13 2jtfA15 GLU 39 HG3 0.05 0.04 -0.00 -0.04 2.34 2.39 2jtfA15 GLU 40 H 0.04 0.02 -0.15 -0.55 8.60 7.96 2jtfA15 GLU 40 HA 0.01 0.17 0.56 -0.75 4.29 4.27 2jtfA15 GLU 40 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 2jtfA15 GLU 40 HB3 0.00 -0.06 -0.02 -0.04 1.99 1.88 2jtfA15 GLU 40 HG2 0.19 -0.02 -0.13 -0.04 2.34 2.34 2jtfA15 GLU 40 HG3 0.16 0.02 -0.29 -0.04 2.34 2.19 2jtfA15 GLY 41 H -0.02 0.00 -0.29 -0.55 8.43 7.57 2jtfA15 GLY 41 HA2 -0.36 -0.03 0.42 -0.51 4.01 3.54 2jtfA15 GLY 41 HA3 -0.06 0.13 0.60 -0.51 4.01 4.16 2jtfA15 LYS 42 H -0.43 0.70 0.31 -0.55 8.42 8.45 2jtfA15 LYS 42 HA -0.43 0.14 0.82 -0.75 4.32 4.09 2jtfA15 LYS 42 HB2 0.01 0.03 -0.36 -0.04 1.87 1.51 2jtfA15 LYS 42 HB3 0.14 0.02 -0.38 -0.04 1.79 1.52 2jtfA15 LYS 42 HG2 0.01 -0.12 -0.10 -0.04 1.46 1.21 2jtfA15 LYS 42 HG3 0.25 -0.05 -0.30 -0.04 1.46 1.32 2jtfA15 LYS 42 HD2 0.15 0.03 -0.24 -0.04 1.69 1.59 2jtfA15 LYS 42 HD3 0.06 0.03 -0.18 -0.04 1.68 1.55 2jtfA15 LYS 42 HE2 -0.56 -0.02 -0.15 -0.04 2.99 2.22 2jtfA15 LYS 42 HE3 -0.41 0.06 -0.11 -0.04 2.99 2.48 2jtfA15 MET 43 H -0.18 0.79 0.31 -0.55 8.47 8.84 2jtfA15 MET 43 HA -0.15 -0.01 0.79 -0.75 4.52 4.39 2jtfA15 MET 43 HB2 -0.21 0.11 0.20 -0.04 2.15 2.21 2jtfA15 MET 43 HB3 -0.25 -0.03 -0.20 -0.04 2.03 1.51 2jtfA15 MET 43 HG2 -0.29 0.03 -0.64 -0.04 2.63 1.69 2jtfA15 MET 43 HG3 -0.17 -0.04 -0.17 -0.04 2.56 2.14 2jtfA15 MET 43 HE3 -0.10 0.01 -0.31 -0.04 2.10 1.65 2jtfA15 LEU 44 H -0.55 0.77 0.21 -0.55 8.37 8.25 2jtfA15 LEU 44 HA -1.12 0.42 1.13 -0.75 4.35 4.02 2jtfA15 LEU 44 HB2 -2.40 -0.03 -0.07 -0.04 1.64 -0.89 2jtfA15 LEU 44 HB3 -0.71 -0.14 0.13 -0.04 1.64 0.89 2jtfA15 LEU 44 HG -1.07 0.14 -0.24 -0.04 1.64 0.43 2jtfA15 LEU 44 HD13 -0.25 0.01 -0.13 -0.04 0.93 0.52 2jtfA15 LEU 44 HD23 -0.28 -0.02 -0.33 -0.04 0.89 0.22 2jtfA15 VAL 45 H -0.46 0.69 0.19 -0.55 8.24 8.11 2jtfA15 VAL 45 HA -0.38 0.27 1.01 -0.75 4.13 4.27 2jtfA15 VAL 45 HB -0.40 -0.01 -0.11 -0.04 2.12 1.56 2jtfA15 VAL 45 HG13 -0.36 -0.00 -0.06 -0.04 0.97 0.50 2jtfA15 VAL 45 HG23 -1.14 -0.01 -0.25 -0.04 0.95 -0.49 2jtfA15 HIS 46 H -0.25 0.89 0.36 -0.55 8.41 8.87 2jtfA15 HIS 46 HA -0.17 0.01 0.95 -0.75 4.63 4.67 2jtfA15 HIS 46 HB2 -0.17 -0.02 0.04 -0.04 3.26 3.07 2jtfA15 HIS 46 HB3 -0.16 -0.03 0.21 -0.04 3.20 3.18 2jtfA15 HIS 46 HD2 -0.03 -0.04 -0.22 -0.04 6.97 6.63 2jtfA15 HIS 46 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2jtfA15 PHE 47 H -0.13 0.12 0.14 -0.55 8.34 7.92 2jtfA15 PHE 47 HA -0.12 0.14 0.72 -0.75 4.62 4.60 2jtfA15 PHE 47 HB2 -0.34 -0.01 -0.10 -0.04 3.15 2.66 2jtfA15 PHE 47 HB3 -0.19 0.02 -0.10 -0.04 3.06 2.75 2jtfA15 PHE 47 HD2 -0.39 0.01 -0.02 -0.04 7.28 6.85 2jtfA15 PHE 47 HE2 -0.62 0.03 -0.07 -0.04 7.38 6.67 2jtfA15 PHE 47 HZ -0.70 0.01 -0.08 -0.04 7.32 6.51 2jtfA15 GLU 48 H 0.06 0.13 0.08 -0.55 8.60 8.34 2jtfA15 GLU 48 HA 0.04 0.20 0.79 -0.75 4.29 4.57 2jtfA15 GLU 48 HB2 0.03 0.07 0.06 -0.04 2.09 2.21 2jtfA15 GLU 48 HB3 -0.03 -0.05 0.17 -0.04 1.99 2.04 2jtfA15 GLU 48 HG2 -0.00 -0.01 -0.15 -0.04 2.34 2.14 2jtfA15 GLU 48 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 2jtfA15 ARG 49 H -0.13 0.11 0.06 -0.55 8.46 7.95 2jtfA15 ARG 49 HA -0.07 0.23 0.96 -0.75 4.34 4.70 2jtfA15 ARG 49 HB2 -0.14 -0.02 0.03 -0.04 1.90 1.74 2jtfA15 ARG 49 HB3 -0.37 -0.01 0.15 -0.04 1.80 1.53 2jtfA15 ARG 49 HG2 -0.04 0.05 0.02 -0.04 1.67 1.66 2jtfA15 ARG 49 HG3 -0.06 0.00 -0.01 -0.04 1.67 1.57 2jtfA15 ARG 49 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.05 2jtfA15 ARG 49 HD3 -0.11 0.01 -0.15 -0.04 3.22 2.93 2jtfA15 TRP 50 H -0.02 0.37 0.06 -0.55 7.97 7.84 2jtfA15 TRP 50 HA -0.58 0.10 0.62 -0.75 4.62 4.00 2jtfA15 TRP 50 HB2 -0.42 0.09 -0.34 -0.04 3.23 2.51 2jtfA15 TRP 50 HB3 -0.21 0.01 -0.32 -0.04 3.23 2.67 2jtfA15 TRP 50 HD1 -0.29 0.01 -0.24 -0.04 7.22 6.66 2jtfA15 TRP 50 HE1 -0.13 0.09 -0.04 -0.04 10.20 10.08 2jtfA15 TRP 50 HE3 -0.34 0.04 0.03 -0.04 7.59 7.28 2jtfA15 TRP 50 HZ2 -0.26 -0.00 -0.06 -0.04 7.44 7.08 2jtfA15 TRP 50 HZ3 -0.15 -0.09 0.06 -0.04 7.13 6.92 2jtfA15 TRP 50 HH2 -0.33 0.02 0.01 -0.04 7.19 6.84 2jtfA15 SER 51 H -0.76 0.28 0.08 -0.55 8.46 7.51 2jtfA15 SER 51 HA -0.55 0.07 0.54 -0.75 4.49 3.80 2jtfA15 SER 51 HB2 -0.23 0.01 0.08 -0.04 3.95 3.76 2jtfA15 SER 51 HB3 -0.22 0.03 0.02 -0.04 3.93 3.73 2jtfA15 HIS 52 H -0.46 0.13 -0.05 -0.55 8.41 7.48 2jtfA15 HIS 52 HA -0.30 0.07 0.34 -0.75 4.63 3.99 2jtfA15 HIS 52 HB2 -0.93 0.23 0.26 -0.04 3.26 2.78 2jtfA15 HIS 52 HB3 -0.24 -0.03 -0.10 -0.04 3.20 2.79 2jtfA15 HIS 52 HD2 -0.18 0.01 0.08 -0.04 6.97 6.84 2jtfA15 HIS 52 HE1 0.08 -0.00 -0.02 -0.04 7.75 7.77 2jtfA15 ARG 53 H -0.02 0.16 -0.06 -0.55 8.46 7.99 2jtfA15 ARG 53 HA 0.02 0.06 0.43 -0.75 4.34 4.09 2jtfA15 ARG 53 HB2 0.03 0.19 -0.01 -0.04 1.90 2.07 2jtfA15 ARG 53 HB3 0.34 -0.10 -0.18 -0.04 1.80 1.82 2jtfA15 ARG 53 HG2 0.20 0.13 -0.72 -0.04 1.67 1.24 2jtfA15 ARG 53 HG3 0.14 0.00 -0.03 -0.04 1.67 1.74 2jtfA15 ARG 53 HD2 0.25 -0.19 -0.03 -0.04 3.22 3.20 2jtfA15 ARG 53 HD3 0.26 0.15 -0.00 -0.04 3.22 3.59 2jtfA15 TYR 54 H 0.21 0.18 0.06 -0.55 8.29 8.19 2jtfA15 TYR 54 HA 0.17 0.06 0.79 -0.75 4.56 4.82 2jtfA15 TYR 54 HB2 0.06 0.02 0.17 -0.04 3.06 3.27 2jtfA15 TYR 54 HB3 0.04 0.05 0.05 -0.04 2.98 3.08 2jtfA15 TYR 54 HD2 0.04 0.02 0.04 -0.04 7.15 7.21 2jtfA15 TYR 54 HE2 0.02 0.04 0.01 -0.04 6.85 6.88 2jtfA15 ASP 55 H 0.09 0.09 0.15 -0.55 8.40 8.18 2jtfA15 ASP 55 HA -0.05 0.02 0.41 -0.75 4.63 4.25 2jtfA15 ASP 55 HB2 0.09 0.23 0.27 -0.04 2.71 3.27 2jtfA15 ASP 55 HB3 -0.06 -0.03 0.01 -0.04 2.70 2.58 2jtfA15 GLU 56 H -0.09 0.54 0.24 -0.55 8.60 8.74 2jtfA15 GLU 56 HA 0.17 0.17 0.54 -0.75 4.29 4.40 2jtfA15 GLU 56 HB2 0.28 0.07 -0.02 -0.04 2.09 2.38 2jtfA15 GLU 56 HB3 0.21 0.04 0.09 -0.04 1.99 2.29 2jtfA15 GLU 56 HG2 0.24 -0.01 -0.08 -0.04 2.34 2.45 2jtfA15 GLU 56 HG3 0.13 -0.00 -0.23 -0.04 2.34 2.20 2jtfA15 TRP 57 H 0.24 0.21 0.11 -0.55 7.97 7.99 2jtfA15 TRP 57 HA -0.10 0.39 1.14 -0.75 4.62 5.30 2jtfA15 TRP 57 HB2 -0.04 -0.01 0.11 -0.04 3.23 3.25 2jtfA15 TRP 57 HB3 -0.10 -0.03 -0.09 -0.04 3.23 2.97 2jtfA15 TRP 57 HD1 0.01 0.04 -0.13 -0.04 7.22 7.10 2jtfA15 TRP 57 HE1 0.01 0.04 -0.12 -0.04 10.20 10.10 2jtfA15 TRP 57 HE3 -0.12 0.00 -0.42 -0.04 7.59 7.02 2jtfA15 TRP 57 HZ2 -0.00 0.03 -0.11 -0.04 7.44 7.32 2jtfA15 TRP 57 HZ3 -0.09 -0.08 -0.43 -0.04 7.13 6.49 2jtfA15 TRP 57 HH2 -0.02 0.01 -0.21 -0.04 7.19 6.92 2jtfA15 ILE 58 H -0.07 0.58 0.28 -0.55 8.25 8.49 2jtfA15 ILE 58 HA -0.27 0.16 0.92 -0.75 4.18 4.24 2jtfA15 ILE 58 HB -0.11 0.00 -0.00 -0.04 1.89 1.74 2jtfA15 ILE 58 HG12 -0.02 0.11 -0.13 -0.04 1.49 1.41 2jtfA15 ILE 58 HG13 0.00 -0.13 -0.51 -0.04 1.21 0.53 2jtfA15 ILE 58 HG23 -0.05 0.08 -0.01 -0.04 0.93 0.90 2jtfA15 ILE 58 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.80 2jtfA15 TYR 59 H -0.63 0.11 0.13 -0.55 8.29 7.36 2jtfA15 TYR 59 HA -0.31 0.23 0.75 -0.75 4.56 4.48 2jtfA15 TYR 59 HB2 0.01 -0.14 -0.03 -0.04 3.06 2.86 2jtfA15 TYR 59 HB3 -0.07 0.15 0.09 -0.04 2.98 3.11 2jtfA15 TYR 59 HD2 -0.05 0.00 -0.10 -0.04 7.15 6.96 2jtfA15 TYR 59 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 2jtfA15 TRP 60 H -0.38 0.59 0.18 -0.55 7.97 7.81 2jtfA15 TRP 60 HA -0.00 -0.02 0.17 -0.75 4.62 4.02 2jtfA15 TRP 60 HB2 0.07 -0.11 0.11 -0.04 3.23 3.27 2jtfA15 TRP 60 HB3 0.02 -0.00 -0.03 -0.04 3.23 3.18 2jtfA15 TRP 60 HD1 0.09 0.03 0.09 -0.04 7.22 7.38 2jtfA15 TRP 60 HE1 0.14 0.09 0.08 -0.04 10.20 10.46 2jtfA15 TRP 60 HE3 -0.13 -0.03 -0.11 -0.04 7.59 7.28 2jtfA15 TRP 60 HZ2 0.28 -0.00 0.05 -0.04 7.44 7.73 2jtfA15 TRP 60 HZ3 -0.21 -0.06 -0.13 -0.04 7.13 6.69 2jtfA15 TRP 60 HH2 -0.38 -0.06 -0.12 -0.04 7.19 6.60 2jtfA15 ASP 61 H 0.35 0.17 -0.16 -0.55 8.40 8.21 2jtfA15 ASP 61 HA 0.19 0.59 0.84 -0.75 4.63 5.49 2jtfA15 ASP 61 HB2 0.13 -0.01 0.19 -0.04 2.71 2.98 2jtfA15 ASP 61 HB3 0.12 0.06 0.13 -0.04 2.70 2.96 2jtfA15 SER 62 H 0.19 0.36 -0.29 -0.55 8.46 8.17 2jtfA15 SER 62 HA 0.28 0.13 0.51 -0.75 4.49 4.65 2jtfA15 SER 62 HB2 0.19 0.08 0.07 -0.04 3.95 4.25 2jtfA15 SER 62 HB3 0.16 -0.03 0.13 -0.04 3.93 4.16 2jtfA15 ASN 63 H 0.19 -0.22 0.04 -0.55 8.53 7.99 2jtfA15 ASN 63 HA 0.18 0.13 0.33 -0.75 4.76 4.64 2jtfA15 ASN 63 HB2 0.09 0.01 0.07 -0.04 2.88 3.01 2jtfA15 ASN 63 HB3 0.11 0.30 -0.05 -0.04 2.79 3.11 2jtfA15 ASN 63 HD21 0.11 0.04 -0.36 -0.04 7.03 6.78 2jtfA15 ASN 63 HD22 0.05 0.01 -0.12 -0.04 7.74 7.64 2jtfA15 ARG 64 H 0.13 -0.12 0.20 -0.55 8.46 8.11 2jtfA15 ARG 64 HA -0.26 0.25 0.89 -0.75 4.34 4.47 2jtfA15 ARG 64 HB2 -0.02 -0.01 -0.11 -0.04 1.90 1.71 2jtfA15 ARG 64 HB3 -0.02 -0.00 0.03 -0.04 1.80 1.77 2jtfA15 ARG 64 HG2 -0.27 0.07 0.23 -0.04 1.67 1.66 2jtfA15 ARG 64 HG3 -0.17 -0.02 -0.05 -0.04 1.67 1.39 2jtfA15 ARG 64 HD2 -0.00 -0.03 0.05 -0.04 3.22 3.20 2jtfA15 ARG 64 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 2jtfA15 LEU 65 H 0.29 -0.14 0.17 -0.55 8.37 8.14 2jtfA15 LEU 65 HA 0.34 0.25 1.05 -0.75 4.35 5.24 2jtfA15 LEU 65 HB2 0.08 -0.21 0.04 -0.04 1.64 1.52 2jtfA15 LEU 65 HB3 0.10 0.35 0.05 -0.04 1.64 2.10 2jtfA15 LEU 65 HG -0.08 -0.03 -0.10 -0.04 1.64 1.39 2jtfA15 LEU 65 HD13 -0.07 0.05 -0.14 -0.04 0.93 0.73 2jtfA15 LEU 65 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.74 2jtfA15 ARG 66 H 0.19 0.70 0.36 -0.55 8.46 9.16 2jtfA15 ARG 66 HA -0.02 0.16 0.66 -0.75 4.34 4.40 2jtfA15 ARG 66 HB2 -0.62 -0.06 0.04 -0.04 1.90 1.22 2jtfA15 ARG 66 HB3 -0.34 0.17 0.04 -0.04 1.80 1.63 2jtfA15 ARG 66 HG2 -0.27 0.01 0.12 -0.04 1.67 1.49 2jtfA15 ARG 66 HG3 -0.74 -0.04 -0.31 -0.04 1.67 0.55 2jtfA15 ARG 66 HD2 -1.71 -0.05 -0.10 -0.04 3.22 1.32 2jtfA15 ARG 66 HD3 -0.56 0.04 -0.05 -0.04 3.22 2.61 2jtfA15 PRO 67 HA -0.12 -0.57 0.75 -0.51 4.44 3.99 2jtfA15 PRO 67 HB2 -0.09 0.19 0.04 -0.04 2.28 2.38 2jtfA15 PRO 67 HB3 -0.20 0.09 0.19 -0.04 2.02 2.06 2jtfA15 PRO 67 HG2 -0.03 0.07 -0.01 -0.04 2.03 2.01 2jtfA15 PRO 67 HG3 0.01 -0.00 -0.02 -0.04 2.03 1.98 2jtfA15 PRO 67 HD2 -0.06 0.18 0.11 -0.04 3.68 3.87 2jtfA15 PRO 67 HD3 0.05 0.28 -0.11 -0.04 3.65 3.84 2jtfA15 LEU 68 H -0.10 0.15 0.04 -0.55 8.37 7.91 2jtfA15 LEU 68 HA -0.08 0.13 0.23 -0.75 4.35 3.89 2jtfA15 LEU 68 HB2 -0.05 0.15 -0.04 -0.04 1.64 1.66 2jtfA15 LEU 68 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 2jtfA15 LEU 68 HG -0.03 -0.13 0.07 -0.04 1.64 1.51 2jtfA15 LEU 68 HD13 -0.03 0.11 -0.07 -0.04 0.93 0.89 2jtfA15 LEU 68 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.87 2jtfA15 GLU 69 H -0.05 0.15 0.06 -0.55 8.60 8.22 2jtfA15 GLU 69 HA -0.08 0.11 0.45 -0.75 4.29 4.02 2jtfA15 GLU 69 HB2 -0.04 0.05 0.07 -0.04 2.09 2.12 2jtfA15 GLU 69 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 2jtfA15 GLU 69 HG2 -0.03 -0.10 0.07 -0.04 2.34 2.24 2jtfA15 GLU 69 HG3 -0.03 0.17 -0.15 -0.04 2.34 2.29 2jtfA15 ARG 70 H -0.03 -0.12 -0.53 -0.55 8.46 7.23 2jtfA15 ARG 70 HA -0.01 0.00 0.03 -0.75 4.34 3.61 2jtfA15 ARG 70 HB2 -0.04 0.27 -0.40 -0.04 1.90 1.69 2jtfA15 ARG 70 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 2jtfA15 ARG 70 HG2 0.00 -0.05 -0.09 -0.04 1.67 1.48 2jtfA15 ARG 70 HG3 -0.04 0.17 -0.33 -0.04 1.67 1.43 2jtfA15 ARG 70 HD2 -0.03 -0.00 -0.07 -0.04 3.22 3.08 2jtfA15 ARG 70 HD3 -0.03 -0.07 -0.06 -0.04 3.22 3.02