============================================================================= 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. HIS 7 0.900 16.275 64.466 67.073 -99.200 -91.000 HIS 11 0.900 20.420 55.954 75.195 -99.200 -91.000 TRP 18 1.040 13.881 43.043 63.749 -99.200 -91.000 TRP6 18 1.020 15.255 41.254 64.442 -99.200 -91.000 TRP 36 1.040 2.771 52.264 65.066 -99.200 -91.000 TRP6 36 1.020 0.755 52.974 66.063 -99.200 -91.000 HIS 44 0.900 0.405 57.767 57.073 -99.200 -91.000 PHE 51 1.000 1.218 53.557 58.161 -99.200 -91.000 TYR 63 0.840 0.058 41.524 63.552 -99.200 -91.000 HIS 65 0.900 4.365 37.852 73.083 -99.200 -91.000 TRP 70 1.040 -4.193 33.960 73.446 -99.200 -91.000 TRP6 70 1.020 -3.979 35.640 75.089 -99.200 -91.000 HIS 74 0.900 -9.876 28.078 72.310 -99.200 -91.000 TRP 89 1.040 -1.538 45.013 68.121 -99.200 -91.000 TRP6 89 1.020 -2.030 46.876 66.760 -99.200 -91.000 TYR 92 0.840 -1.754 49.223 76.873 -99.200 -91.000 PHE 100 1.000 -5.477 63.686 72.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpfA4 LYS 1 H -0.00 0.00 0.10 -0.55 8.42 7.96 2jpfA4 LYS 1 HA -0.00 -0.07 0.20 -0.75 4.32 3.69 2jpfA4 LYS 1 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 2jpfA4 LYS 1 HB3 0.00 -0.00 -0.10 -0.04 1.79 1.64 2jpfA4 LYS 1 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 2jpfA4 LYS 1 HG3 0.00 -0.00 0.00 -0.04 1.46 1.42 2jpfA4 LYS 1 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 2jpfA4 LYS 1 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2jpfA4 LYS 1 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2jpfA4 LYS 1 HE3 -0.00 0.00 0.02 -0.04 2.99 2.96 2jpfA4 GLN 2 H 0.00 0.19 0.04 -0.55 8.47 8.16 2jpfA4 GLN 2 HA 0.01 0.12 0.93 -0.75 4.36 4.66 2jpfA4 GLN 2 HB2 0.00 0.02 0.14 -0.04 2.15 2.27 2jpfA4 GLN 2 HB3 0.01 0.02 -0.05 -0.04 2.02 1.96 2jpfA4 GLN 2 HG2 0.00 0.01 -0.03 -0.04 2.40 2.34 2jpfA4 GLN 2 HG3 0.00 0.02 -0.23 -0.04 2.39 2.14 2jpfA4 GLN 2 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.88 2jpfA4 GLN 2 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 2jpfA4 GLN 3 H 0.01 0.16 0.09 -0.55 8.47 8.19 2jpfA4 GLN 3 HA 0.01 0.19 0.56 -0.75 4.36 4.37 2jpfA4 GLN 3 HB2 0.02 -0.13 0.19 -0.04 2.15 2.19 2jpfA4 GLN 3 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 2jpfA4 GLN 3 HG2 0.01 0.01 -0.09 -0.04 2.40 2.30 2jpfA4 GLN 3 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 2jpfA4 GLN 3 HE21 0.01 0.00 -0.02 -0.04 6.97 6.91 2jpfA4 GLN 3 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2jpfA4 LEU 4 H 0.04 0.06 0.10 -0.55 8.37 8.03 2jpfA4 LEU 4 HA 0.12 -0.01 0.31 -0.75 4.35 4.01 2jpfA4 LEU 4 HB2 0.01 0.23 -0.41 -0.04 1.64 1.43 2jpfA4 LEU 4 HB3 0.00 0.03 0.23 -0.04 1.64 1.86 2jpfA4 LEU 4 HG 0.06 -0.03 0.01 -0.04 1.64 1.64 2jpfA4 LEU 4 HD13 0.01 0.02 -0.24 -0.04 0.93 0.68 2jpfA4 LEU 4 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.80 2jpfA4 GLN 5 H 0.05 -0.09 -0.12 -0.55 8.47 7.77 2jpfA4 GLN 5 HA 0.04 0.31 0.92 -0.75 4.36 4.88 2jpfA4 GLN 5 HB2 0.02 -0.07 -0.04 -0.04 2.15 2.02 2jpfA4 GLN 5 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 2jpfA4 GLN 5 HG2 0.01 0.04 -0.05 -0.04 2.40 2.37 2jpfA4 GLN 5 HG3 0.02 0.22 -0.46 -0.04 2.39 2.13 2jpfA4 GLN 5 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 2jpfA4 GLN 5 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2jpfA4 GLU 6 H 0.05 -0.12 0.07 -0.55 8.60 8.05 2jpfA4 GLU 6 HA 0.02 0.20 0.55 -0.75 4.29 4.31 2jpfA4 GLU 6 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.05 2jpfA4 GLU 6 HB3 -0.02 0.09 0.14 -0.04 1.99 2.16 2jpfA4 GLU 6 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 2jpfA4 GLU 6 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 2jpfA4 HIS 7 H 0.13 -0.04 -0.74 -0.55 8.41 7.22 2jpfA4 HIS 7 HA 0.01 0.06 0.45 -0.75 4.63 4.39 2jpfA4 HIS 7 HB2 0.00 -0.02 -0.11 -0.04 3.26 3.09 2jpfA4 HIS 7 HB3 0.01 0.05 -0.18 -0.04 3.20 3.03 2jpfA4 HIS 7 HD2 0.01 0.05 -0.09 -0.04 6.97 6.90 2jpfA4 HIS 7 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 2jpfA4 ALA 8 H 0.02 0.17 0.16 -0.55 8.40 8.20 2jpfA4 ALA 8 HA 0.06 0.25 0.94 -0.75 4.34 4.83 2jpfA4 ALA 8 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 2jpfA4 PRO 9 HA 0.03 0.07 0.32 -0.51 4.44 4.35 2jpfA4 PRO 9 HB2 -0.01 0.05 -0.07 -0.04 2.28 2.21 2jpfA4 PRO 9 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 2jpfA4 PRO 9 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 2jpfA4 PRO 9 HG3 0.01 0.08 0.05 -0.04 2.03 2.12 2jpfA4 PRO 9 HD2 0.03 0.09 0.24 -0.04 3.68 4.00 2jpfA4 PRO 9 HD3 0.04 0.24 0.09 -0.04 3.65 3.98 2jpfA4 SER 10 H -0.01 0.09 -0.16 -0.55 8.46 7.83 2jpfA4 SER 10 HA -0.17 0.04 0.32 -0.75 4.49 3.92 2jpfA4 SER 10 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2jpfA4 SER 10 HB3 -0.40 0.04 -0.05 -0.04 3.93 3.48 2jpfA4 HIS 11 H 0.05 0.11 -0.22 -0.55 8.41 7.81 2jpfA4 HIS 11 HA 0.00 0.17 0.93 -0.75 4.63 4.98 2jpfA4 HIS 11 HB2 -0.00 -0.03 0.02 -0.04 3.26 3.22 2jpfA4 HIS 11 HB3 0.00 0.03 0.01 -0.04 3.20 3.19 2jpfA4 HIS 11 HD2 -0.00 0.04 -0.05 -0.04 6.97 6.91 2jpfA4 HIS 11 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 2jpfA4 ALA 12 H 0.07 0.21 0.15 -0.55 8.40 8.28 2jpfA4 ALA 12 HA 0.06 0.22 0.82 -0.75 4.34 4.68 2jpfA4 ALA 12 HB3 0.05 0.00 -0.05 -0.04 1.41 1.38 2jpfA4 ASN 13 H 0.05 0.19 0.13 -0.55 8.53 8.35 2jpfA4 ASN 13 HA 0.04 0.12 0.45 -0.75 4.76 4.62 2jpfA4 ASN 13 HB2 0.04 0.02 0.02 -0.04 2.88 2.93 2jpfA4 ASN 13 HB3 0.05 0.03 0.02 -0.04 2.79 2.84 2jpfA4 ASN 13 HD21 0.03 0.04 -0.05 -0.04 7.03 7.00 2jpfA4 ASN 13 HD22 0.00 0.01 -0.02 -0.04 7.74 7.70 2jpfA4 LEU 14 H 0.04 0.04 -0.07 -0.55 8.37 7.83 2jpfA4 LEU 14 HA 0.02 0.14 0.26 -0.75 4.35 4.01 2jpfA4 LEU 14 HB2 0.01 0.07 -0.05 -0.04 1.64 1.63 2jpfA4 LEU 14 HB3 0.02 -0.01 0.04 -0.04 1.64 1.66 2jpfA4 LEU 14 HG 0.02 -0.20 -0.10 -0.04 1.64 1.32 2jpfA4 LEU 14 HD13 0.00 0.03 -0.14 -0.04 0.93 0.78 2jpfA4 LEU 14 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 2jpfA4 ASP 15 H 0.01 -0.04 -0.70 -0.55 8.40 7.12 2jpfA4 ASP 15 HA -0.03 0.01 0.24 -0.75 4.63 4.10 2jpfA4 ASP 15 HB2 0.02 -0.00 0.10 -0.04 2.71 2.78 2jpfA4 ASP 15 HB3 0.01 0.02 -0.02 -0.04 2.70 2.66 2jpfA4 VAL 16 H 0.00 0.25 -0.31 -0.55 8.24 7.64 2jpfA4 VAL 16 HA -0.05 -0.13 0.35 -0.75 4.13 3.54 2jpfA4 VAL 16 HB 0.03 0.13 0.09 -0.04 2.12 2.32 2jpfA4 VAL 16 HG13 0.03 -0.07 -0.22 -0.04 0.97 0.66 2jpfA4 VAL 16 HG23 0.02 -0.03 -0.01 -0.04 0.95 0.89 2jpfA4 LYS 17 H -0.21 0.05 0.27 -0.55 8.42 7.98 2jpfA4 LYS 17 HA -0.19 0.13 0.41 -0.75 4.32 3.91 2jpfA4 LYS 17 HB2 -1.06 -0.01 0.04 -0.04 1.87 0.79 2jpfA4 LYS 17 HB3 -0.47 0.04 0.17 -0.04 1.79 1.49 2jpfA4 LYS 17 HG2 -0.47 -0.08 0.17 -0.04 1.46 1.05 2jpfA4 LYS 17 HG3 -1.51 0.01 0.05 -0.04 1.46 -0.02 2jpfA4 LYS 17 HD2 -0.63 0.02 0.09 -0.04 1.69 1.13 2jpfA4 LYS 17 HD3 -0.49 -0.10 0.14 -0.04 1.68 1.19 2jpfA4 LYS 17 HE2 -1.01 0.13 0.11 -0.04 2.99 2.17 2jpfA4 LYS 17 HE3 -3.75 -0.00 0.03 -0.04 2.99 -0.77 2jpfA4 TRP 18 H -0.20 0.05 -0.07 -0.55 7.97 7.20 2jpfA4 TRP 18 HA -0.01 0.25 0.84 -0.75 4.62 4.95 2jpfA4 TRP 18 HB2 -0.01 0.04 -0.07 -0.04 3.23 3.16 2jpfA4 TRP 18 HB3 -0.02 -0.02 0.20 -0.04 3.23 3.35 2jpfA4 TRP 18 HD1 -0.01 0.18 -0.24 -0.04 7.22 7.11 2jpfA4 TRP 18 HE1 -0.01 0.01 -0.05 -0.04 10.20 10.11 2jpfA4 TRP 18 HE3 -0.00 0.08 0.05 -0.04 7.59 7.68 2jpfA4 TRP 18 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 2jpfA4 TRP 18 HZ3 -0.00 -0.03 0.04 -0.04 7.13 7.10 2jpfA4 TRP 18 HH2 -0.00 -0.02 0.02 -0.04 7.19 7.15 2jpfA4 LEU 19 H 0.19 0.19 0.25 -0.55 8.37 8.45 2jpfA4 LEU 19 HA 0.08 0.10 0.32 -0.75 4.35 4.09 2jpfA4 LEU 19 HB2 0.01 -0.10 -0.26 -0.04 1.64 1.25 2jpfA4 LEU 19 HB3 0.03 -0.06 0.09 -0.04 1.64 1.65 2jpfA4 LEU 19 HG 0.00 0.01 -0.13 -0.04 1.64 1.48 2jpfA4 LEU 19 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.81 2jpfA4 LEU 19 HD23 -0.10 -0.07 -0.02 -0.04 0.89 0.66 2jpfA4 ASP 20 H 0.16 0.17 -0.17 -0.55 8.40 8.01 2jpfA4 ASP 20 HA 0.06 0.11 0.65 -0.75 4.63 4.70 2jpfA4 ASP 20 HB2 0.01 -0.10 -0.21 -0.04 2.71 2.37 2jpfA4 ASP 20 HB3 0.01 0.04 -0.09 -0.04 2.70 2.62 2jpfA4 GLY 21 H 0.07 0.07 0.05 -0.55 8.43 8.07 2jpfA4 GLY 21 HA2 0.10 0.02 0.32 -0.51 4.01 3.93 2jpfA4 GLY 21 HA3 0.25 0.26 0.96 -0.51 4.01 4.96 2jpfA4 LEU 22 H 0.03 0.16 0.13 -0.55 8.37 8.14 2jpfA4 LEU 22 HA -0.08 0.20 0.84 -0.75 4.35 4.56 2jpfA4 LEU 22 HB2 -0.02 -0.09 -0.04 -0.04 1.64 1.46 2jpfA4 LEU 22 HB3 -0.04 -0.05 -0.12 -0.04 1.64 1.39 2jpfA4 LEU 22 HG -0.18 0.11 0.05 -0.04 1.64 1.58 2jpfA4 LEU 22 HD13 -0.04 -0.08 -0.36 -0.04 0.93 0.42 2jpfA4 LEU 22 HD23 -0.08 0.04 -0.07 -0.04 0.89 0.74 2jpfA4 ARG 23 H -0.05 0.20 0.11 -0.55 8.46 8.17 2jpfA4 ARG 23 HA 0.00 0.10 0.39 -0.75 4.34 4.08 2jpfA4 ARG 23 HB2 -0.02 0.03 0.13 -0.04 1.90 2.00 2jpfA4 ARG 23 HB3 -0.02 -0.06 0.16 -0.04 1.80 1.83 2jpfA4 ARG 23 HG2 -0.00 0.03 -0.04 -0.04 1.67 1.63 2jpfA4 ARG 23 HG3 -0.00 0.01 0.01 -0.04 1.67 1.66 2jpfA4 ARG 23 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2jpfA4 ARG 23 HD3 -0.01 0.03 -0.15 -0.04 3.22 3.06 2jpfA4 ALA 24 H -0.03 0.06 -0.01 -0.55 8.40 7.88 2jpfA4 ALA 24 HA -0.00 0.05 0.33 -0.75 4.34 3.97 2jpfA4 ALA 24 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2jpfA4 GLY 25 H -0.01 -0.13 -0.73 -0.55 8.43 7.02 2jpfA4 GLY 25 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 2jpfA4 GLY 25 HA3 0.01 0.24 0.81 -0.51 4.01 4.57 2jpfA4 SER 26 H 0.01 0.06 0.14 -0.55 8.46 8.12 2jpfA4 SER 26 HA 0.01 0.23 0.64 -0.75 4.49 4.62 2jpfA4 SER 26 HB2 0.01 -0.06 0.12 -0.04 3.95 3.99 2jpfA4 SER 26 HB3 0.02 -0.10 0.03 -0.04 3.93 3.84 2jpfA4 MET 27 H 0.01 0.01 0.08 -0.55 8.47 8.02 2jpfA4 MET 27 HA 0.00 0.00 0.29 -0.75 4.52 4.06 2jpfA4 MET 27 HB2 -0.02 0.21 -0.01 -0.04 2.15 2.29 2jpfA4 MET 27 HB3 -0.01 -0.01 0.14 -0.04 2.03 2.11 2jpfA4 MET 27 HG2 0.00 0.01 -0.04 -0.04 2.63 2.56 2jpfA4 MET 27 HG3 0.00 -0.19 -0.30 -0.04 2.56 2.03 2jpfA4 MET 27 HE3 0.00 0.04 -0.42 -0.04 2.10 1.68 2jpfA4 ALA 28 H 0.01 0.09 -0.24 -0.55 8.40 7.72 2jpfA4 ALA 28 HA 0.01 0.15 0.79 -0.75 4.34 4.55 2jpfA4 ALA 28 HB3 0.02 0.05 -0.09 -0.04 1.41 1.35 2jpfA4 LEU 29 H 0.03 0.24 0.12 -0.55 8.37 8.21 2jpfA4 LEU 29 HA 0.03 0.16 0.53 -0.75 4.35 4.32 2jpfA4 LEU 29 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 2jpfA4 LEU 29 HB3 0.06 -0.00 0.06 -0.04 1.64 1.71 2jpfA4 LEU 29 HG 0.05 -0.01 0.02 -0.04 1.64 1.66 2jpfA4 LEU 29 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2jpfA4 LEU 29 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 2jpfA4 GLN 30 H 0.06 0.03 0.03 -0.55 8.47 8.04 2jpfA4 GLN 30 HA 0.12 0.25 0.93 -0.75 4.36 4.89 2jpfA4 GLN 30 HB2 0.13 0.01 0.06 -0.04 2.15 2.31 2jpfA4 GLN 30 HB3 0.12 0.08 -0.03 -0.04 2.02 2.15 2jpfA4 GLN 30 HG2 0.06 -0.13 0.02 -0.04 2.40 2.32 2jpfA4 GLN 30 HG3 0.08 0.02 -0.16 -0.04 2.39 2.28 2jpfA4 GLN 30 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.90 2jpfA4 GLN 30 HE22 0.03 0.07 -0.04 -0.04 7.69 7.72 2jpfA4 GLY 31 H 0.05 -0.03 -0.08 -0.55 8.43 7.83 2jpfA4 GLY 31 HA2 0.06 0.06 0.25 -0.51 4.01 3.87 2jpfA4 GLY 31 HA3 0.04 0.15 0.23 -0.51 4.01 3.92 2jpfA4 ASP 32 H 0.07 -0.02 -1.13 -0.55 8.40 6.78 2jpfA4 ASP 32 HA 0.08 0.17 0.41 -0.75 4.63 4.54 2jpfA4 ASP 32 HB2 0.05 -0.03 -0.02 -0.04 2.71 2.67 2jpfA4 ASP 32 HB3 0.05 0.15 0.06 -0.04 2.70 2.91 2jpfA4 VAL 33 H 0.13 0.21 0.08 -0.55 8.24 8.11 2jpfA4 VAL 33 HA 0.28 0.11 0.65 -0.75 4.13 4.42 2jpfA4 VAL 33 HB 0.25 0.04 0.06 -0.04 2.12 2.43 2jpfA4 VAL 33 HG13 0.37 0.01 -0.00 -0.04 0.97 1.30 2jpfA4 VAL 33 HG23 0.11 -0.00 0.03 -0.04 0.95 1.05 2jpfA4 LYS 34 H 0.17 0.68 -0.01 -0.55 8.42 8.71 2jpfA4 LYS 34 HA 0.16 0.05 0.27 -0.75 4.32 4.04 2jpfA4 LYS 34 HB2 0.10 -0.04 -0.11 -0.04 1.87 1.78 2jpfA4 LYS 34 HB3 0.09 -0.02 -0.18 -0.04 1.79 1.64 2jpfA4 LYS 34 HG2 0.06 0.03 -0.30 -0.04 1.46 1.20 2jpfA4 LYS 34 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.44 2jpfA4 LYS 34 HD2 0.03 0.05 -0.07 -0.04 1.69 1.66 2jpfA4 LYS 34 HD3 0.05 -0.10 -0.13 -0.04 1.68 1.45 2jpfA4 LYS 34 HE2 0.03 -0.02 -0.15 -0.04 2.99 2.81 2jpfA4 LYS 34 HE3 0.02 0.05 -0.05 -0.04 2.99 2.96 2jpfA4 VAL 35 H 0.15 0.25 -0.78 -0.55 8.24 7.31 2jpfA4 VAL 35 HA 0.06 0.07 0.68 -0.75 4.13 4.19 2jpfA4 VAL 35 HB 0.07 -0.09 0.03 -0.04 2.12 2.09 2jpfA4 VAL 35 HG13 0.06 -0.03 -0.00 -0.04 0.97 0.96 2jpfA4 VAL 35 HG23 0.13 0.09 -0.07 -0.04 0.95 1.05 2jpfA4 TRP 36 H 0.32 0.22 -0.12 -0.55 7.97 7.84 2jpfA4 TRP 36 HA 0.05 0.01 0.36 -0.75 4.62 4.29 2jpfA4 TRP 36 HB2 0.04 -0.00 0.20 -0.04 3.23 3.42 2jpfA4 TRP 36 HB3 0.07 0.19 0.28 -0.04 3.23 3.74 2jpfA4 TRP 36 HD1 0.08 -0.07 0.11 -0.04 7.22 7.30 2jpfA4 TRP 36 HE1 0.23 -0.01 -0.01 -0.04 10.20 10.38 2jpfA4 TRP 36 HE3 0.12 0.06 -0.03 -0.04 7.59 7.71 2jpfA4 TRP 36 HZ2 0.20 0.02 -0.03 -0.04 7.44 7.59 2jpfA4 TRP 36 HZ3 0.16 0.03 0.03 -0.04 7.13 7.31 2jpfA4 TRP 36 HH2 0.18 0.07 -0.00 -0.04 7.19 7.40 2jpfA4 MET 37 H -0.02 0.26 -0.77 -0.55 8.47 7.39 2jpfA4 MET 37 HA -0.88 0.07 0.51 -0.75 4.52 3.46 2jpfA4 MET 37 HB2 -0.16 0.07 0.02 -0.04 2.15 2.04 2jpfA4 MET 37 HB3 -0.17 0.04 -0.04 -0.04 2.03 1.82 2jpfA4 MET 37 HG2 -0.20 0.05 -0.03 -0.04 2.63 2.41 2jpfA4 MET 37 HG3 -0.43 -0.04 0.03 -0.04 2.56 2.09 2jpfA4 MET 37 HE3 0.19 0.01 -0.06 -0.04 2.10 2.20 2jpfA4 GLN 38 H -0.07 0.27 0.01 -0.55 8.47 8.13 2jpfA4 GLN 38 HA -0.08 0.05 0.42 -0.75 4.36 3.99 2jpfA4 GLN 38 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.18 2jpfA4 GLN 38 HB3 -0.02 0.02 0.18 -0.04 2.02 2.15 2jpfA4 GLN 38 HG2 0.02 -0.08 0.01 -0.04 2.40 2.31 2jpfA4 GLN 38 HG3 0.02 0.22 -0.01 -0.04 2.39 2.58 2jpfA4 GLN 38 HE21 0.04 0.01 -0.19 -0.04 6.97 6.80 2jpfA4 GLN 38 HE22 0.04 -0.00 -0.15 -0.04 7.69 7.54 2jpfA4 ASN 39 H -0.04 0.45 -0.46 -0.55 8.53 7.93 2jpfA4 ASN 39 HA 0.04 0.06 0.40 -0.75 4.76 4.50 2jpfA4 ASN 39 HB2 0.09 0.08 0.05 -0.04 2.88 3.05 2jpfA4 ASN 39 HB3 0.12 -0.05 -0.06 -0.04 2.79 2.77 2jpfA4 ASN 39 HD21 0.16 -0.07 -0.13 -0.04 7.03 6.96 2jpfA4 ASN 39 HD22 0.10 0.13 -0.14 -0.04 7.74 7.79 2jpfA4 LEU 40 H -0.14 0.37 -0.15 -0.55 8.37 7.91 2jpfA4 LEU 40 HA 0.15 0.04 0.71 -0.75 4.35 4.49 2jpfA4 LEU 40 HB2 -0.36 0.07 0.01 -0.04 1.64 1.32 2jpfA4 LEU 40 HB3 -0.08 -0.06 0.08 -0.04 1.64 1.54 2jpfA4 LEU 40 HG -0.55 0.18 0.33 -0.04 1.64 1.56 2jpfA4 LEU 40 HD13 -0.40 -0.03 0.00 -0.04 0.93 0.46 2jpfA4 LEU 40 HD23 0.26 -0.05 0.06 -0.04 0.89 1.11 2jpfA4 GLU 41 H -0.17 0.68 0.06 -0.55 8.60 8.62 2jpfA4 GLU 41 HA -0.14 0.02 0.28 -0.75 4.29 3.70 2jpfA4 GLU 41 HB2 -0.11 -0.02 0.06 -0.04 2.09 1.98 2jpfA4 GLU 41 HB3 -0.15 0.18 0.10 -0.04 1.99 2.08 2jpfA4 GLU 41 HG2 -0.05 0.17 0.10 -0.04 2.34 2.51 2jpfA4 GLU 41 HG3 -0.04 0.04 -0.50 -0.04 2.34 1.81 2jpfA4 ASP 42 H -0.01 0.17 -0.83 -0.55 8.40 7.18 2jpfA4 ASP 42 HA 0.00 0.11 0.58 -0.75 4.63 4.56 2jpfA4 ASP 42 HB2 0.01 0.11 0.08 -0.04 2.71 2.87 2jpfA4 ASP 42 HB3 0.03 -0.00 0.11 -0.04 2.70 2.79 2jpfA4 LEU 43 H 0.05 0.31 0.08 -0.55 8.37 8.26 2jpfA4 LEU 43 HA 0.05 0.04 0.48 -0.75 4.35 4.16 2jpfA4 LEU 43 HB2 0.08 0.15 0.26 -0.04 1.64 2.09 2jpfA4 LEU 43 HB3 0.14 -0.04 0.14 -0.04 1.64 1.83 2jpfA4 LEU 43 HG 0.04 -0.05 0.04 -0.04 1.64 1.64 2jpfA4 LEU 43 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 2jpfA4 LEU 43 HD23 0.05 0.03 -0.29 -0.04 0.89 0.64 2jpfA4 HIS 44 H 0.16 0.33 0.17 -0.55 8.41 8.53 2jpfA4 HIS 44 HA 0.11 -0.04 0.11 -0.75 4.63 4.06 2jpfA4 HIS 44 HB2 -0.18 -0.14 0.05 -0.04 3.26 2.95 2jpfA4 HIS 44 HB3 -0.14 0.06 -0.22 -0.04 3.20 2.86 2jpfA4 HIS 44 HD2 -0.05 0.10 -0.27 -0.04 6.97 6.70 2jpfA4 HIS 44 HE1 -0.15 -0.00 -0.02 -0.04 7.75 7.53 2jpfA4 THR 45 H 0.08 0.22 -0.86 -0.55 8.28 7.17 2jpfA4 THR 45 HA 0.06 -0.05 0.27 -0.75 4.39 3.92 2jpfA4 THR 45 HB 0.02 0.30 0.10 -0.04 4.32 4.71 2jpfA4 THR 45 HG23 0.01 -0.04 -0.11 -0.04 1.22 1.04 2jpfA4 ARG 46 H 0.04 0.47 -0.23 -0.55 8.46 8.19 2jpfA4 ARG 46 HA 0.02 0.08 0.73 -0.75 4.34 4.42 2jpfA4 ARG 46 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 2jpfA4 ARG 46 HB3 0.02 -0.10 0.19 -0.04 1.80 1.87 2jpfA4 ARG 46 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 2jpfA4 ARG 46 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 2jpfA4 ARG 46 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 2jpfA4 ARG 46 HD3 0.01 -0.02 -0.14 -0.04 3.22 3.03 2jpfA4 ARG 47 H 0.02 0.37 0.08 -0.55 8.46 8.37 2jpfA4 ARG 47 HA -0.01 0.26 0.97 -0.75 4.34 4.81 2jpfA4 ARG 47 HB2 0.00 0.06 -0.07 -0.04 1.90 1.86 2jpfA4 ARG 47 HB3 0.00 -0.06 0.08 -0.04 1.80 1.79 2jpfA4 ARG 47 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.55 2jpfA4 ARG 47 HG3 -0.02 -0.20 -0.11 -0.04 1.67 1.31 2jpfA4 ARG 47 HD2 -0.00 0.14 0.07 -0.04 3.22 3.38 2jpfA4 ARG 47 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 2jpfA4 PRO 48 HA -0.54 0.09 0.50 -0.51 4.44 3.98 2jpfA4 PRO 48 HB2 -0.10 0.01 0.01 -0.04 2.28 2.17 2jpfA4 PRO 48 HB3 -0.41 0.14 0.10 -0.04 2.02 1.81 2jpfA4 PRO 48 HG2 -0.03 -0.14 0.18 -0.04 2.03 2.00 2jpfA4 PRO 48 HG3 -0.02 0.13 0.10 -0.04 2.03 2.20 2jpfA4 PRO 48 HD2 -0.02 0.06 0.27 -0.04 3.68 3.95 2jpfA4 PRO 48 HD3 -0.03 0.42 0.08 -0.04 3.65 4.08 2jpfA4 ASP 49 H -0.03 0.25 0.05 -0.55 8.40 8.11 2jpfA4 ASP 49 HA -0.05 0.08 0.35 -0.75 4.63 4.25 2jpfA4 ASP 49 HB2 -0.02 0.03 0.13 -0.04 2.71 2.81 2jpfA4 ASP 49 HB3 -0.03 0.02 -0.03 -0.04 2.70 2.62 2jpfA4 GLU 50 H -0.03 0.06 -0.80 -0.55 8.60 7.28 2jpfA4 GLU 50 HA -0.07 0.14 0.64 -0.75 4.29 4.25 2jpfA4 GLU 50 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.97 2jpfA4 GLU 50 HB3 0.00 0.05 -0.10 -0.04 1.99 1.90 2jpfA4 GLU 50 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2jpfA4 GLU 50 HG3 -0.03 -0.00 0.04 -0.04 2.34 2.31 2jpfA4 PHE 51 H 0.04 0.29 -0.20 -0.55 8.34 7.92 2jpfA4 PHE 51 HA 0.01 -0.02 0.40 -0.75 4.62 4.25 2jpfA4 PHE 51 HB2 0.07 -0.12 0.21 -0.04 3.15 3.26 2jpfA4 PHE 51 HB3 -0.26 0.13 0.38 -0.04 3.06 3.27 2jpfA4 PHE 51 HD2 -0.06 -0.02 -0.17 -0.04 7.28 6.99 2jpfA4 PHE 51 HE2 0.25 -0.01 -0.05 -0.04 7.38 7.52 2jpfA4 PHE 51 HZ 0.26 0.01 -0.03 -0.04 7.32 7.53 2jpfA4 THR 52 H -1.08 0.35 -0.27 -0.55 8.28 6.73 2jpfA4 THR 52 HA -0.52 -0.00 0.42 -0.75 4.39 3.53 2jpfA4 THR 52 HB -0.75 0.01 0.07 -0.04 4.32 3.60 2jpfA4 THR 52 HG23 -0.51 0.03 -0.02 -0.04 1.22 0.68 2jpfA4 ALA 53 H -0.18 0.39 -0.55 -0.55 8.40 7.51 2jpfA4 ALA 53 HA -0.08 -0.02 0.36 -0.75 4.34 3.85 2jpfA4 ALA 53 HB3 -0.04 -0.02 0.12 -0.04 1.41 1.43 2jpfA4 ARG 54 H 0.02 0.43 -0.54 -0.55 8.46 7.82 2jpfA4 ARG 54 HA 0.06 0.13 0.54 -0.75 4.34 4.31 2jpfA4 ARG 54 HB2 0.11 0.10 0.14 -0.04 1.90 2.21 2jpfA4 ARG 54 HB3 0.16 -0.14 0.13 -0.04 1.80 1.91 2jpfA4 ARG 54 HG2 0.10 -0.09 -0.05 -0.04 1.67 1.59 2jpfA4 ARG 54 HG3 0.08 0.03 0.04 -0.04 1.67 1.77 2jpfA4 ARG 54 HD2 0.08 -0.02 0.08 -0.04 3.22 3.32 2jpfA4 ARG 54 HD3 0.07 0.13 0.16 -0.04 3.22 3.54 2jpfA4 LEU 55 H 0.16 0.24 0.10 -0.55 8.37 8.33 2jpfA4 LEU 55 HA 0.11 0.14 0.62 -0.75 4.35 4.46 2jpfA4 LEU 55 HB2 0.15 -0.10 0.17 -0.04 1.64 1.82 2jpfA4 LEU 55 HB3 0.46 0.07 0.16 -0.04 1.64 2.28 2jpfA4 LEU 55 HG 0.54 0.02 0.03 -0.04 1.64 2.19 2jpfA4 LEU 55 HD13 0.31 0.06 0.15 -0.04 0.93 1.41 2jpfA4 LEU 55 HD23 -0.10 -0.02 -0.30 -0.04 0.89 0.44 2jpfA4 GLN 56 H -0.02 0.56 -0.20 -0.55 8.47 8.27 2jpfA4 GLN 56 HA -0.16 -0.05 0.33 -0.75 4.36 3.73 2jpfA4 GLN 56 HB2 -0.14 -0.05 -0.06 -0.04 2.15 1.87 2jpfA4 GLN 56 HB3 -0.08 0.02 0.10 -0.04 2.02 2.02 2jpfA4 GLN 56 HG2 -0.09 0.03 -0.43 -0.04 2.40 1.86 2jpfA4 GLN 56 HG3 -0.14 -0.07 -0.07 -0.04 2.39 2.07 2jpfA4 GLN 56 HE21 -0.08 -0.02 -0.07 -0.04 6.97 6.76 2jpfA4 GLN 56 HE22 -0.06 -0.00 -0.03 -0.04 7.69 7.55 2jpfA4 GLN 57 H -0.02 0.33 -0.49 -0.55 8.47 7.75 2jpfA4 GLN 57 HA -0.10 0.08 0.57 -0.75 4.36 4.17 2jpfA4 GLN 57 HB2 0.08 0.18 0.09 -0.04 2.15 2.45 2jpfA4 GLN 57 HB3 0.05 -0.03 0.08 -0.04 2.02 2.09 2jpfA4 GLN 57 HG2 -0.04 -0.05 -0.02 -0.04 2.40 2.25 2jpfA4 GLN 57 HG3 0.01 0.14 0.05 -0.04 2.39 2.54 2jpfA4 GLN 57 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 2jpfA4 GLN 57 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 2jpfA4 SER 58 H 0.01 0.26 -0.27 -0.55 8.46 7.91 2jpfA4 SER 58 HA 0.12 -0.09 0.76 -0.75 4.49 4.53 2jpfA4 SER 58 HB2 0.03 -0.02 0.31 -0.04 3.95 4.22 2jpfA4 SER 58 HB3 0.07 -0.07 0.07 -0.04 3.93 3.96 2jpfA4 THR 59 H -0.13 0.69 0.19 -0.55 8.28 8.48 2jpfA4 THR 59 HA -0.24 -0.06 0.35 -0.75 4.39 3.70 2jpfA4 THR 59 HB -0.43 0.03 0.08 -0.04 4.32 3.96 2jpfA4 THR 59 HG23 -0.49 0.05 -0.12 -0.04 1.22 0.61 2jpfA4 ASP 60 H -0.17 0.20 -1.17 -0.55 8.40 6.71 2jpfA4 ASP 60 HA -0.13 -0.02 0.32 -0.75 4.63 4.04 2jpfA4 ASP 60 HB2 -0.17 0.19 -0.00 -0.04 2.71 2.69 2jpfA4 ASP 60 HB3 -0.19 0.02 -0.02 -0.04 2.70 2.47 2jpfA4 ALA 61 H -0.06 0.73 -0.09 -0.55 8.40 8.43 2jpfA4 ALA 61 HA -0.02 0.09 0.42 -0.75 4.34 4.08 2jpfA4 ALA 61 HB3 0.02 0.04 0.15 -0.04 1.41 1.57 2jpfA4 LEU 62 H -0.01 0.17 -0.06 -0.55 8.37 7.93 2jpfA4 LEU 62 HA 0.15 0.04 0.46 -0.75 4.35 4.24 2jpfA4 LEU 62 HB2 -0.03 -0.01 0.12 -0.04 1.64 1.68 2jpfA4 LEU 62 HB3 -0.06 0.10 0.08 -0.04 1.64 1.72 2jpfA4 LEU 62 HG 0.18 -0.01 0.10 -0.04 1.64 1.87 2jpfA4 LEU 62 HD13 0.08 -0.00 0.04 -0.04 0.93 1.00 2jpfA4 LEU 62 HD23 0.18 -0.03 -0.05 -0.04 0.89 0.95 2jpfA4 TYR 63 H 0.15 0.76 -0.08 -0.55 8.29 8.57 2jpfA4 TYR 63 HA -0.01 -0.00 0.35 -0.75 4.56 4.15 2jpfA4 TYR 63 HB2 -0.10 0.13 0.07 -0.04 3.06 3.11 2jpfA4 TYR 63 HB3 -0.05 0.01 -0.04 -0.04 2.98 2.86 2jpfA4 TYR 63 HD2 -0.17 -0.02 -0.05 -0.04 7.15 6.87 2jpfA4 TYR 63 HE2 -0.19 0.01 -0.05 -0.04 6.85 6.59 2jpfA4 SER 64 H 0.11 0.76 0.01 -0.55 8.46 8.79 2jpfA4 SER 64 HA 0.06 0.00 0.41 -0.75 4.49 4.21 2jpfA4 SER 64 HB2 0.02 0.17 0.13 -0.04 3.95 4.23 2jpfA4 SER 64 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2jpfA4 HIS 65 H 0.15 0.37 -0.44 -0.55 8.41 7.94 2jpfA4 HIS 65 HA 0.04 0.03 0.46 -0.75 4.63 4.40 2jpfA4 HIS 65 HB2 0.03 0.10 0.14 -0.04 3.26 3.49 2jpfA4 HIS 65 HB3 0.04 -0.00 0.32 -0.04 3.20 3.51 2jpfA4 HIS 65 HD2 0.04 0.01 0.04 -0.04 6.97 7.02 2jpfA4 HIS 65 HE1 0.08 -0.02 -0.02 -0.04 7.75 7.74 2jpfA4 LEU 66 H 0.05 0.74 0.05 -0.55 8.37 8.65 2jpfA4 LEU 66 HA -0.07 0.01 0.54 -0.75 4.35 4.08 2jpfA4 LEU 66 HB2 -0.01 -0.05 0.13 -0.04 1.64 1.66 2jpfA4 LEU 66 HB3 -0.06 0.10 0.18 -0.04 1.64 1.82 2jpfA4 LEU 66 HG -0.14 -0.01 -0.23 -0.04 1.64 1.22 2jpfA4 LEU 66 HD13 -0.44 -0.02 -0.03 -0.04 0.93 0.40 2jpfA4 LEU 66 HD23 -0.30 0.00 -0.09 -0.04 0.89 0.46 2jpfA4 GLU 67 H -0.02 0.60 0.02 -0.55 8.60 8.66 2jpfA4 GLU 67 HA 0.00 -0.07 0.24 -0.75 4.29 3.71 2jpfA4 GLU 67 HB2 -0.03 0.07 0.06 -0.04 2.09 2.16 2jpfA4 GLU 67 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 2jpfA4 GLU 67 HG2 0.01 0.09 -0.38 -0.04 2.34 2.02 2jpfA4 GLU 67 HG3 -0.00 -0.26 -0.20 -0.04 2.34 1.84 2jpfA4 ALA 68 H 0.03 0.37 -0.47 -0.55 8.40 7.78 2jpfA4 ALA 68 HA 0.03 0.11 0.62 -0.75 4.34 4.34 2jpfA4 ALA 68 HB3 0.03 -0.04 0.14 -0.04 1.41 1.50 2jpfA4 GLN 69 H -0.00 0.54 0.12 -0.55 8.47 8.57 2jpfA4 GLN 69 HA -0.01 0.02 0.44 -0.75 4.36 4.05 2jpfA4 GLN 69 HB2 -0.07 0.02 0.27 -0.04 2.15 2.32 2jpfA4 GLN 69 HB3 -0.18 -0.08 0.24 -0.04 2.02 1.96 2jpfA4 GLN 69 HG2 -0.07 -0.06 0.00 -0.04 2.40 2.24 2jpfA4 GLN 69 HG3 -0.08 -0.02 -0.09 -0.04 2.39 2.16 2jpfA4 GLN 69 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.89 2jpfA4 GLN 69 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 2jpfA4 TRP 70 H 0.14 0.38 0.08 -0.55 7.97 8.03 2jpfA4 TRP 70 HA -0.08 -0.02 0.41 -0.75 4.62 4.18 2jpfA4 TRP 70 HB2 -0.11 -0.11 0.17 -0.04 3.23 3.14 2jpfA4 TRP 70 HB3 -0.07 0.05 -0.08 -0.04 3.23 3.09 2jpfA4 TRP 70 HD1 -0.05 -0.07 -0.06 -0.04 7.22 7.00 2jpfA4 TRP 70 HE1 -0.07 0.01 -0.02 -0.04 10.20 10.08 2jpfA4 TRP 70 HE3 -0.10 -0.03 0.01 -0.04 7.59 7.43 2jpfA4 TRP 70 HZ2 -0.05 0.02 -0.01 -0.04 7.44 7.36 2jpfA4 TRP 70 HZ3 -0.05 -0.04 -0.00 -0.04 7.13 7.00 2jpfA4 TRP 70 HH2 -0.04 0.00 -0.01 -0.04 7.19 7.11 2jpfA4 ALA 71 H 0.12 0.21 -1.00 -0.55 8.40 7.19 2jpfA4 ALA 71 HA 0.12 -0.14 0.35 -0.75 4.34 3.92 2jpfA4 ALA 71 HB3 0.05 0.04 0.19 -0.04 1.41 1.65 2jpfA4 LYS 72 H -0.02 0.44 -0.53 -0.55 8.42 7.76 2jpfA4 LYS 72 HA -0.02 0.03 0.31 -0.75 4.32 3.88 2jpfA4 LYS 72 HB2 -0.11 0.19 0.14 -0.04 1.87 2.05 2jpfA4 LYS 72 HB3 -0.11 -0.04 -0.07 -0.04 1.79 1.53 2jpfA4 LYS 72 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.33 2jpfA4 LYS 72 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.41 2jpfA4 LYS 72 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 2jpfA4 LYS 72 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2jpfA4 LYS 72 HE2 -0.03 0.25 0.20 -0.04 2.99 3.36 2jpfA4 LYS 72 HE3 -0.05 -0.07 0.07 -0.04 2.99 2.89 2jpfA4 GLN 73 H -0.17 0.42 -0.13 -0.55 8.47 8.05 2jpfA4 GLN 73 HA -0.22 -0.02 0.37 -0.75 4.36 3.74 2jpfA4 GLN 73 HB2 -0.01 0.18 0.20 -0.04 2.15 2.48 2jpfA4 GLN 73 HB3 -0.13 -0.06 0.00 -0.04 2.02 1.79 2jpfA4 GLN 73 HG2 -0.60 -0.02 0.08 -0.04 2.40 1.82 2jpfA4 GLN 73 HG3 -1.76 -0.04 0.09 -0.04 2.39 0.63 2jpfA4 GLN 73 HE21 -0.59 -0.01 0.02 -0.04 6.97 6.35 2jpfA4 GLN 73 HE22 -0.23 -0.02 0.01 -0.04 7.69 7.41 2jpfA4 HIS 74 H 0.13 0.06 -0.11 -0.55 8.41 7.95 2jpfA4 HIS 74 HA 0.02 0.24 0.91 -0.75 4.63 5.05 2jpfA4 HIS 74 HB2 0.10 -0.07 0.08 -0.04 3.26 3.33 2jpfA4 HIS 74 HB3 0.05 -0.15 0.06 -0.04 3.20 3.11 2jpfA4 HIS 74 HD2 0.02 0.12 0.20 -0.04 6.97 7.26 2jpfA4 HIS 74 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.71 2jpfA4 GLY 75 H 0.18 -0.04 0.15 -0.55 8.43 8.18 2jpfA4 GLY 75 HA2 0.08 0.01 0.48 -0.51 4.01 4.07 2jpfA4 GLY 75 HA3 0.07 0.21 0.77 -0.51 4.01 4.54 2jpfA4 THR 76 H 0.10 0.02 -0.45 -0.55 8.28 7.39 2jpfA4 THR 76 HA 0.02 0.15 0.63 -0.75 4.39 4.44 2jpfA4 THR 76 HB -0.01 -0.01 0.03 -0.04 4.32 4.29 2jpfA4 THR 76 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.11 2jpfA4 PRO 77 HA 0.01 0.07 0.38 -0.51 4.44 4.39 2jpfA4 PRO 77 HB2 0.03 -0.01 -0.06 -0.04 2.28 2.20 2jpfA4 PRO 77 HB3 0.05 0.04 0.07 -0.04 2.02 2.13 2jpfA4 PRO 77 HG2 0.19 0.01 0.01 -0.04 2.03 2.20 2jpfA4 PRO 77 HG3 0.28 0.07 0.03 -0.04 2.03 2.37 2jpfA4 PRO 77 HD2 0.15 -0.22 0.14 -0.04 3.68 3.70 2jpfA4 PRO 77 HD3 0.03 0.16 0.12 -0.04 3.65 3.91 2jpfA4 PRO 78 HA -0.03 -0.06 0.35 -0.51 4.44 4.20 2jpfA4 PRO 78 HB2 0.06 0.27 0.13 -0.04 2.28 2.70 2jpfA4 PRO 78 HB3 0.13 -0.03 -0.09 -0.04 2.02 2.00 2jpfA4 PRO 78 HG2 0.07 0.42 -0.12 -0.04 2.03 2.36 2jpfA4 PRO 78 HG3 0.13 -0.10 0.12 -0.04 2.03 2.14 2jpfA4 PRO 78 HD2 0.08 -0.07 -0.93 -0.04 3.68 2.71 2jpfA4 PRO 78 HD3 0.15 0.03 0.01 -0.04 3.65 3.81 2jpfA4 THR 79 H -0.04 0.15 0.36 -0.55 8.28 8.20 2jpfA4 THR 79 HA 0.01 0.17 0.52 -0.75 4.39 4.33 2jpfA4 THR 79 HB 0.00 -0.07 -0.04 -0.04 4.32 4.17 2jpfA4 THR 79 HG23 0.02 -0.02 0.06 -0.04 1.22 1.23 2jpfA4 ALA 80 H 0.04 0.28 0.13 -0.55 8.40 8.30 2jpfA4 ALA 80 HA 0.07 0.03 0.29 -0.75 4.34 3.97 2jpfA4 ALA 80 HB3 0.12 0.04 0.07 -0.04 1.41 1.60 2jpfA4 SER 81 H 0.01 -0.05 -0.93 -0.55 8.46 6.95 2jpfA4 SER 81 HA 0.03 0.11 0.47 -0.75 4.49 4.34 2jpfA4 SER 81 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2jpfA4 SER 81 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.93 2jpfA4 ASP 82 H -0.03 0.26 0.16 -0.55 8.40 8.25 2jpfA4 ASP 82 HA -0.06 0.16 0.72 -0.75 4.63 4.69 2jpfA4 ASP 82 HB2 -0.08 0.05 0.29 -0.04 2.71 2.93 2jpfA4 ASP 82 HB3 -0.10 -0.06 0.06 -0.04 2.70 2.56 2jpfA4 VAL 83 H -0.10 0.64 0.13 -0.55 8.24 8.37 2jpfA4 VAL 83 HA -0.22 -0.01 0.31 -0.75 4.13 3.46 2jpfA4 VAL 83 HB -0.30 0.04 -0.16 -0.04 2.12 1.66 2jpfA4 VAL 83 HG13 -0.65 0.01 -0.00 -0.04 0.97 0.29 2jpfA4 VAL 83 HG23 -0.12 -0.05 -0.15 -0.04 0.95 0.58 2jpfA4 VAL 84 H -0.06 0.16 -1.15 -0.55 8.24 6.64 2jpfA4 VAL 84 HA 0.19 -0.03 0.29 -0.75 4.13 3.84 2jpfA4 VAL 84 HB 0.10 -0.06 0.04 -0.04 2.12 2.16 2jpfA4 VAL 84 HG13 0.10 0.02 0.08 -0.04 0.97 1.14 2jpfA4 VAL 84 HG23 -0.02 0.03 0.01 -0.04 0.95 0.92 2jpfA4 GLY 85 H -0.13 0.62 -0.14 -0.55 8.43 8.23 2jpfA4 GLY 85 HA2 -0.40 0.07 0.72 -0.51 4.01 3.88 2jpfA4 GLY 85 HA3 -0.20 -0.01 0.25 -0.51 4.01 3.54 2jpfA4 MET 86 H -0.20 0.23 0.02 -0.55 8.47 7.97 2jpfA4 MET 86 HA -0.26 0.06 0.41 -0.75 4.52 3.96 2jpfA4 MET 86 HB2 -0.23 -0.01 -0.39 -0.04 2.15 1.48 2jpfA4 MET 86 HB3 -0.36 -0.05 -0.09 -0.04 2.03 1.48 2jpfA4 MET 86 HG2 -0.38 0.04 -0.01 -0.04 2.63 2.24 2jpfA4 MET 86 HG3 -0.29 -0.02 -0.14 -0.04 2.56 2.08 2jpfA4 MET 86 HE3 -0.37 -0.01 -0.19 -0.04 2.10 1.48 2jpfA4 PRO 87 HA -0.30 0.10 0.38 -0.51 4.44 4.11 2jpfA4 PRO 87 HB2 0.12 -0.25 0.08 -0.04 2.28 2.18 2jpfA4 PRO 87 HB3 -0.05 0.05 0.10 -0.04 2.02 2.08 2jpfA4 PRO 87 HG2 -0.11 -0.07 -0.15 -0.04 2.03 1.66 2jpfA4 PRO 87 HG3 0.12 0.06 0.02 -0.04 2.03 2.20 2jpfA4 PRO 87 HD2 -0.23 0.06 -0.13 -0.04 3.68 3.34 2jpfA4 PRO 87 HD3 -0.23 -0.03 0.14 -0.04 3.65 3.49 2jpfA4 GLN 88 H -0.07 0.12 0.16 -0.55 8.47 8.13 2jpfA4 GLN 88 HA -0.12 0.26 0.63 -0.75 4.36 4.37 2jpfA4 GLN 88 HB2 -0.19 0.01 0.07 -0.04 2.15 1.99 2jpfA4 GLN 88 HB3 -0.09 0.10 0.10 -0.04 2.02 2.10 2jpfA4 GLN 88 HG2 -0.04 -0.16 0.18 -0.04 2.40 2.34 2jpfA4 GLN 88 HG3 -0.29 -0.00 -0.06 -0.04 2.39 2.00 2jpfA4 GLN 88 HE21 0.03 -0.06 0.06 -0.04 6.97 6.96 2jpfA4 GLN 88 HE22 0.02 0.05 0.03 -0.04 7.69 7.75 2jpfA4 TRP 89 H 0.11 0.09 0.01 -0.55 7.97 7.63 2jpfA4 TRP 89 HA -0.06 0.00 0.34 -0.75 4.62 4.16 2jpfA4 TRP 89 HB2 -0.11 0.01 0.08 -0.04 3.23 3.17 2jpfA4 TRP 89 HB3 -0.08 -0.03 0.11 -0.04 3.23 3.19 2jpfA4 TRP 89 HD1 -0.14 -0.07 -0.07 -0.04 7.22 6.90 2jpfA4 TRP 89 HE1 -0.21 0.21 -0.07 -0.04 10.20 10.08 2jpfA4 TRP 89 HE3 -0.26 -0.14 -0.14 -0.04 7.59 7.01 2jpfA4 TRP 89 HZ2 0.06 0.07 0.02 -0.04 7.44 7.55 2jpfA4 TRP 89 HZ3 -0.37 -0.01 -0.04 -0.04 7.13 6.67 2jpfA4 TRP 89 HH2 -0.03 0.02 -0.02 -0.04 7.19 7.12 2jpfA4 GLN 90 H -1.09 0.11 -0.74 -0.55 8.47 6.20 2jpfA4 GLN 90 HA -1.98 0.06 0.37 -0.75 4.36 2.06 2jpfA4 GLN 90 HB2 -1.26 0.20 0.09 -0.04 2.15 1.14 2jpfA4 GLN 90 HB3 -0.65 0.16 -0.01 -0.04 2.02 1.48 2jpfA4 GLN 90 HG2 -0.48 -0.08 -0.09 -0.04 2.40 1.71 2jpfA4 GLN 90 HG3 -0.45 0.12 0.12 -0.04 2.39 2.15 2jpfA4 GLN 90 HE21 -0.17 -0.03 -0.05 -0.04 6.97 6.67 2jpfA4 GLN 90 HE22 -0.14 -0.00 -0.03 -0.04 7.69 7.47 2jpfA4 GLU 91 H -0.29 0.24 -0.09 -0.55 8.60 7.92 2jpfA4 GLU 91 HA -0.11 0.09 0.48 -0.75 4.29 4.01 2jpfA4 GLU 91 HB2 -0.06 0.06 0.22 -0.04 2.09 2.26 2jpfA4 GLU 91 HB3 0.06 -0.04 -0.01 -0.04 1.99 1.95 2jpfA4 GLU 91 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.29 2jpfA4 GLU 91 HG3 -0.10 0.06 0.04 -0.04 2.34 2.30 2jpfA4 TYR 92 H 0.16 0.73 -0.04 -0.55 8.29 8.59 2jpfA4 TYR 92 HA 0.02 0.05 0.43 -0.75 4.56 4.30 2jpfA4 TYR 92 HB2 0.05 0.03 -0.01 -0.04 3.06 3.09 2jpfA4 TYR 92 HB3 0.09 -0.02 -0.05 -0.04 2.98 2.96 2jpfA4 TYR 92 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.10 2jpfA4 TYR 92 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 2jpfA4 THR 93 H 0.19 0.68 0.00 -0.55 8.28 8.60 2jpfA4 THR 93 HA 0.32 -0.08 0.32 -0.75 4.39 4.20 2jpfA4 THR 93 HB 0.34 0.01 0.16 -0.04 4.32 4.78 2jpfA4 THR 93 HG23 -0.15 0.02 0.01 -0.04 1.22 1.06 2jpfA4 ALA 94 H 0.04 0.22 -1.13 -0.55 8.40 6.99 2jpfA4 ALA 94 HA 0.11 0.05 0.58 -0.75 4.34 4.32 2jpfA4 ALA 94 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 2jpfA4 MET 95 H 0.02 0.50 0.16 -0.55 8.47 8.60 2jpfA4 MET 95 HA -0.01 0.03 0.44 -0.75 4.52 4.23 2jpfA4 MET 95 HB2 -0.13 0.08 0.22 -0.04 2.15 2.28 2jpfA4 MET 95 HB3 -0.12 -0.01 0.05 -0.04 2.03 1.91 2jpfA4 MET 95 HG2 -0.08 -0.03 0.15 -0.04 2.63 2.63 2jpfA4 MET 95 HG3 -0.13 0.02 0.06 -0.04 2.56 2.47 2jpfA4 MET 95 HE3 -0.10 0.01 0.03 -0.04 2.10 2.00 2jpfA4 LEU 96 H 0.12 0.33 -0.62 -0.55 8.37 7.65 2jpfA4 LEU 96 HA 0.09 0.01 0.52 -0.75 4.35 4.22 2jpfA4 LEU 96 HB2 0.25 0.12 0.07 -0.04 1.64 2.04 2jpfA4 LEU 96 HB3 0.17 -0.03 0.00 -0.04 1.64 1.74 2jpfA4 LEU 96 HG 0.22 0.18 -0.07 -0.04 1.64 1.93 2jpfA4 LEU 96 HD13 0.45 -0.01 -0.09 -0.04 0.93 1.23 2jpfA4 LEU 96 HD23 0.11 -0.02 -0.13 -0.04 0.89 0.81 2jpfA4 ARG 97 H 0.18 0.33 0.02 -0.55 8.46 8.43 2jpfA4 ARG 97 HA 0.11 0.09 0.47 -0.75 4.34 4.25 2jpfA4 ARG 97 HB2 0.06 0.00 0.08 -0.04 1.90 2.00 2jpfA4 ARG 97 HB3 0.10 -0.05 0.11 -0.04 1.80 1.92 2jpfA4 ARG 97 HG2 0.14 0.08 0.26 -0.04 1.67 2.11 2jpfA4 ARG 97 HG3 0.10 -0.01 -0.04 -0.04 1.67 1.68 2jpfA4 ARG 97 HD2 0.30 -0.04 0.08 -0.04 3.22 3.52 2jpfA4 ARG 97 HD3 0.22 0.01 -0.02 -0.04 3.22 3.38 2jpfA4 GLU 98 H 0.13 0.37 -0.29 -0.55 8.60 8.26 2jpfA4 GLU 98 HA 0.15 0.10 0.61 -0.75 4.29 4.40 2jpfA4 GLU 98 HB2 0.06 -0.04 0.03 -0.04 2.09 2.11 2jpfA4 GLU 98 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 2jpfA4 GLU 98 HG2 0.01 -0.06 -0.08 -0.04 2.34 2.18 2jpfA4 GLU 98 HG3 0.02 0.02 -0.31 -0.04 2.34 2.04 2jpfA4 ARG 99 H 0.04 0.26 -0.08 -0.55 8.46 8.13 2jpfA4 ARG 99 HA -0.34 0.14 0.71 -0.75 4.34 4.09 2jpfA4 ARG 99 HB2 -0.09 0.08 0.28 -0.04 1.90 2.13 2jpfA4 ARG 99 HB3 -0.17 -0.18 0.09 -0.04 1.80 1.50 2jpfA4 ARG 99 HG2 -0.13 -0.00 0.02 -0.04 1.67 1.52 2jpfA4 ARG 99 HG3 -0.12 -0.04 0.06 -0.04 1.67 1.52 2jpfA4 ARG 99 HD2 -0.34 -0.03 0.03 -0.04 3.22 2.84 2jpfA4 ARG 99 HD3 -0.26 0.04 0.07 -0.04 3.22 3.03 2jpfA4 PHE 100 H 0.07 0.24 0.15 -0.55 8.34 8.24 2jpfA4 PHE 100 HA 0.01 -0.06 0.39 -0.75 4.62 4.21 2jpfA4 PHE 100 HB2 -0.01 -0.12 0.19 -0.04 3.15 3.17 2jpfA4 PHE 100 HB3 -0.01 0.12 0.01 -0.04 3.06 3.14 2jpfA4 PHE 100 HD2 -0.01 -0.08 -0.50 -0.04 7.28 6.65 2jpfA4 PHE 100 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 2jpfA4 PHE 100 HZ -0.01 -0.10 -0.02 -0.04 7.32 7.16 2jpfA4 ALA 101 H -0.16 0.04 -0.51 -0.55 8.40 7.23 2jpfA4 ALA 101 HA -0.09 0.18 0.86 -0.75 4.34 4.54 2jpfA4 ALA 101 HB3 -0.19 0.03 0.03 -0.04 1.41 1.23 2jpfA4 GLY 102 H 0.01 0.31 -0.09 -0.55 8.43 8.11 2jpfA4 GLY 102 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 2jpfA4 GLY 102 HA3 -0.00 0.17 0.80 -0.51 4.01 4.46 2jpfA4 LEU 103 H 0.03 0.13 -0.26 -0.55 8.37 7.73 2jpfA4 LEU 103 HA 0.03 -0.01 0.35 -0.75 4.35 3.97 2jpfA4 LEU 103 HB2 0.04 0.03 0.01 -0.04 1.64 1.68 2jpfA4 LEU 103 HB3 0.06 -0.05 0.05 -0.04 1.64 1.66 2jpfA4 LEU 103 HG 0.07 -0.03 -0.07 -0.04 1.64 1.57 2jpfA4 LEU 103 HD13 0.06 0.03 0.01 -0.04 0.93 0.98 2jpfA4 LEU 103 HD23 0.09 0.02 -0.02 -0.04 0.89 0.94 2jpfA4 ASP 104 H 0.02 0.25 0.33 -0.55 8.40 8.45 2jpfA4 ASP 104 HA 0.01 0.10 0.57 -0.75 4.63 4.55 2jpfA4 ASP 104 HB2 0.01 0.15 -0.13 -0.04 2.71 2.71 2jpfA4 ASP 104 HB3 0.01 -0.07 0.08 -0.04 2.70 2.67 2jpfA4 THR 105 H -0.00 0.17 0.13 -0.55 8.28 8.03 2jpfA4 THR 105 HA -0.01 0.02 0.32 -0.75 4.39 3.97 2jpfA4 THR 105 HB -0.00 -0.03 0.00 -0.04 4.32 4.25 2jpfA4 THR 105 HG23 -0.01 0.09 -0.07 -0.04 1.22 1.20 2jpfA4 ILE 106 H -0.01 -0.13 -0.91 -0.55 8.25 6.64 2jpfA4 ILE 106 HA -0.02 0.17 0.32 -0.75 4.18 3.89 2jpfA4 ILE 106 HB -0.01 -0.03 -0.05 -0.04 1.89 1.75 2jpfA4 ILE 106 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.36 2jpfA4 ILE 106 HG13 0.00 0.20 -0.03 -0.04 1.21 1.34 2jpfA4 ILE 106 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 2jpfA4 ILE 106 HD13 0.01 -0.09 -0.17 -0.04 0.88 0.59