============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 7 1.040 8.383 -1.498 11.515 -99.200 -91.000 TRP6 7 1.020 7.426 -2.754 9.762 -99.200 -91.000 PHE 18 1.000 3.871 -4.798 -0.810 -99.200 -91.000 PHE 26 1.000 -6.824 -3.829 4.723 -99.200 -91.000 HIS 34 0.900 -9.761 -11.080 4.192 -99.200 -91.000 TRP 36 1.040 -4.509 -6.237 9.511 -99.200 -91.000 TRP6 36 1.020 -3.159 -4.413 8.869 -99.200 -91.000 PHE 48 1.000 11.246 -4.673 2.262 -99.200 -91.000 TRP 59 1.040 -3.013 1.196 8.333 -99.200 -91.000 TRP6 59 1.020 -2.161 2.176 6.364 -99.200 -91.000 PHE 66 1.000 0.184 8.961 6.919 -99.200 -91.000 HIS 71 0.900 -0.610 23.421 8.065 -99.200 -91.000 HIS 72 0.900 0.191 27.630 13.666 -99.200 -91.000 TYR 83 0.840 -18.308 26.132 38.472 -99.200 -91.000 TYR 84 0.840 -13.675 32.480 37.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmwA2 LYS 81 HA 0.01 -0.02 0.16 -0.75 4.32 3.72 2jmwA2 LYS 81 HB2 0.02 -0.05 0.14 -0.04 1.87 1.94 2jmwA2 LYS 81 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 2jmwA2 LYS 81 HG2 0.02 0.02 0.04 -0.04 1.46 1.49 2jmwA2 LYS 81 HG3 0.02 -0.01 0.03 -0.04 1.46 1.47 2jmwA2 LYS 81 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2jmwA2 LYS 81 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 2jmwA2 LYS 81 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2jmwA2 LYS 81 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2jmwA2 LYS 82 H 0.00 0.23 0.04 -0.55 8.42 8.14 2jmwA2 LYS 82 HA 0.01 0.09 0.95 -0.75 4.32 4.62 2jmwA2 LYS 82 HB2 0.01 0.06 -0.11 -0.04 1.87 1.79 2jmwA2 LYS 82 HB3 0.00 0.02 0.11 -0.04 1.79 1.88 2jmwA2 LYS 82 HG2 0.01 -0.12 -0.25 -0.04 1.46 1.05 2jmwA2 LYS 82 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 2jmwA2 LYS 82 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 2jmwA2 LYS 82 HD3 0.00 0.02 -0.07 -0.04 1.68 1.60 2jmwA2 LYS 82 HE2 0.01 -0.02 -0.19 -0.04 2.99 2.75 2jmwA2 LYS 82 HE3 0.01 0.03 -0.06 -0.04 2.99 2.92 2jmwA2 ARG 83 H 0.00 0.16 0.12 -0.55 8.46 8.18 2jmwA2 ARG 83 HA -0.02 0.25 0.87 -0.75 4.34 4.68 2jmwA2 ARG 83 HB2 -0.03 0.01 -0.05 -0.04 1.90 1.78 2jmwA2 ARG 83 HB3 -0.05 -0.02 -0.01 -0.04 1.80 1.68 2jmwA2 ARG 83 HG2 -0.08 -0.02 0.07 -0.04 1.67 1.60 2jmwA2 ARG 83 HG3 -0.06 0.05 0.08 -0.04 1.67 1.70 2jmwA2 ARG 83 HD2 -0.13 -0.04 -0.05 -0.04 3.22 2.96 2jmwA2 ARG 83 HD3 -0.15 0.03 -0.02 -0.04 3.22 3.04 2jmwA2 ALA 84 H 0.01 0.08 0.06 -0.55 8.40 8.00 2jmwA2 ALA 84 HA -0.00 0.12 0.43 -0.75 4.34 4.13 2jmwA2 ALA 84 HB3 -0.00 -0.01 -0.12 -0.04 1.41 1.24 2jmwA2 GLU 85 H 0.02 0.22 0.04 -0.55 8.60 8.34 2jmwA2 GLU 85 HA 0.03 0.16 0.58 -0.75 4.29 4.30 2jmwA2 GLU 85 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 2jmwA2 GLU 85 HB3 0.01 0.03 0.20 -0.04 1.99 2.19 2jmwA2 GLU 85 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2jmwA2 GLU 85 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2jmwA2 THR 86 H 0.09 0.30 -0.59 -0.55 8.28 7.54 2jmwA2 THR 86 HA 0.08 0.23 0.90 -0.75 4.39 4.84 2jmwA2 THR 86 HB 0.32 0.00 -0.05 -0.04 4.32 4.55 2jmwA2 THR 86 HG23 0.07 0.01 -0.25 -0.04 1.22 1.01 2jmwA2 TRP 87 H 0.27 0.10 0.12 -0.55 7.97 7.92 2jmwA2 TRP 87 HA -0.04 0.22 0.95 -0.75 4.62 4.99 2jmwA2 TRP 87 HB2 -0.04 0.01 0.02 -0.04 3.23 3.17 2jmwA2 TRP 87 HB3 -0.06 -0.04 -0.01 -0.04 3.23 3.08 2jmwA2 TRP 87 HD1 -0.03 -0.12 -0.45 -0.04 7.22 6.58 2jmwA2 TRP 87 HE1 -0.03 -0.00 -0.09 -0.04 10.20 10.04 2jmwA2 TRP 87 HE3 -0.11 -0.10 -0.22 -0.04 7.59 7.11 2jmwA2 TRP 87 HZ2 -0.02 -0.08 -0.20 -0.04 7.44 7.09 2jmwA2 TRP 87 HZ3 -0.11 0.06 -0.19 -0.04 7.13 6.85 2jmwA2 TRP 87 HH2 -0.01 0.03 -0.13 -0.04 7.19 7.04 2jmwA2 VAL 88 H -0.01 0.12 0.18 -0.55 8.24 7.98 2jmwA2 VAL 88 HA 0.03 0.26 0.79 -0.75 4.13 4.46 2jmwA2 VAL 88 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 2jmwA2 VAL 88 HG13 -0.03 0.06 0.00 -0.04 0.97 0.96 2jmwA2 VAL 88 HG23 -0.11 0.00 0.17 -0.04 0.95 0.97 2jmwA2 GLN 89 H 0.03 0.30 0.22 -0.55 8.47 8.47 2jmwA2 GLN 89 HA 0.04 0.05 0.33 -0.75 4.36 4.03 2jmwA2 GLN 89 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 2jmwA2 GLN 89 HB3 0.03 0.23 0.23 -0.04 2.02 2.46 2jmwA2 GLN 89 HG2 0.03 -0.04 -0.14 -0.04 2.40 2.20 2jmwA2 GLN 89 HG3 0.03 0.08 -0.00 -0.04 2.39 2.45 2jmwA2 GLN 89 HE21 0.02 -0.12 0.03 -0.04 6.97 6.87 2jmwA2 GLN 89 HE22 0.02 0.07 0.06 -0.04 7.69 7.80 2jmwA2 ASP 90 H -0.00 -0.04 -0.64 -0.55 8.40 7.17 2jmwA2 ASP 90 HA 0.03 0.15 0.47 -0.75 4.63 4.53 2jmwA2 ASP 90 HB2 -0.03 -0.11 0.11 -0.04 2.71 2.63 2jmwA2 ASP 90 HB3 0.18 0.10 0.01 -0.04 2.70 2.95 2jmwA2 GLU 91 H -0.26 0.05 0.03 -0.55 8.60 7.87 2jmwA2 GLU 91 HA -1.18 0.10 0.36 -0.75 4.29 2.81 2jmwA2 GLU 91 HB2 -0.12 -0.11 0.18 -0.04 2.09 2.00 2jmwA2 GLU 91 HB3 -0.16 0.03 -0.03 -0.04 1.99 1.80 2jmwA2 GLU 91 HG2 -1.14 0.07 0.03 -0.04 2.34 1.25 2jmwA2 GLU 91 HG3 -0.34 -0.03 0.10 -0.04 2.34 2.03 2jmwA2 THR 92 H 0.14 0.56 -0.14 -0.55 8.28 8.29 2jmwA2 THR 92 HA 0.08 -0.01 0.27 -0.75 4.39 3.98 2jmwA2 THR 92 HB 0.06 0.04 -0.08 -0.04 4.32 4.30 2jmwA2 THR 92 HG23 -0.03 -0.00 -0.13 -0.04 1.22 1.02 2jmwA2 ARG 93 H 0.02 0.38 -0.33 -0.55 8.46 7.97 2jmwA2 ARG 93 HA 0.07 -0.01 0.37 -0.75 4.34 4.00 2jmwA2 ARG 93 HB2 0.04 0.19 0.22 -0.04 1.90 2.31 2jmwA2 ARG 93 HB3 0.04 0.06 0.17 -0.04 1.80 2.03 2jmwA2 ARG 93 HG2 0.08 -0.04 -0.09 -0.04 1.67 1.57 2jmwA2 ARG 93 HG3 0.07 -0.03 0.05 -0.04 1.67 1.71 2jmwA2 ARG 93 HD2 0.05 0.00 0.02 -0.04 3.22 3.26 2jmwA2 ARG 93 HD3 0.07 0.01 0.01 -0.04 3.22 3.26 2jmwA2 SER 94 H -0.05 0.58 -0.11 -0.55 8.46 8.33 2jmwA2 SER 94 HA 0.03 -0.01 0.36 -0.75 4.49 4.12 2jmwA2 SER 94 HB2 -0.03 0.11 0.11 -0.04 3.95 4.10 2jmwA2 SER 94 HB3 -0.25 0.01 0.08 -0.04 3.93 3.73 2jmwA2 LEU 95 H -0.05 0.74 -0.12 -0.55 8.37 8.39 2jmwA2 LEU 95 HA 0.00 -0.02 0.35 -0.75 4.35 3.93 2jmwA2 LEU 95 HB2 0.12 -0.05 0.04 -0.04 1.64 1.72 2jmwA2 LEU 95 HB3 0.01 0.15 0.16 -0.04 1.64 1.93 2jmwA2 LEU 95 HG 0.14 0.04 -0.31 -0.04 1.64 1.47 2jmwA2 LEU 95 HD13 0.16 -0.02 -0.05 -0.04 0.93 0.98 2jmwA2 LEU 95 HD23 -0.34 -0.03 -0.05 -0.04 0.89 0.44 2jmwA2 ILE 96 H 0.11 0.62 -0.00 -0.55 8.25 8.43 2jmwA2 ILE 96 HA 0.46 -0.04 0.33 -0.75 4.18 4.18 2jmwA2 ILE 96 HB 0.16 0.12 0.18 -0.04 1.89 2.31 2jmwA2 ILE 96 HG12 0.24 -0.06 0.02 -0.04 1.49 1.66 2jmwA2 ILE 96 HG13 0.13 0.18 0.11 -0.04 1.21 1.58 2jmwA2 ILE 96 HG23 0.27 -0.01 -0.10 -0.04 0.93 1.05 2jmwA2 ILE 96 HD13 0.11 -0.03 -0.11 -0.04 0.88 0.80 2jmwA2 MET 97 H 0.15 0.56 -0.14 -0.55 8.47 8.50 2jmwA2 MET 97 HA 0.13 -0.03 0.42 -0.75 4.52 4.29 2jmwA2 MET 97 HB2 0.22 0.18 0.19 -0.04 2.15 2.70 2jmwA2 MET 97 HB3 0.22 -0.04 0.00 -0.04 2.03 2.17 2jmwA2 MET 97 HG2 0.13 -0.01 0.02 -0.04 2.63 2.72 2jmwA2 MET 97 HG3 0.10 -0.05 0.05 -0.04 2.56 2.62 2jmwA2 MET 97 HE3 0.08 -0.01 -0.00 -0.04 2.10 2.12 2jmwA2 PHE 98 H 0.44 0.71 0.05 -0.55 8.34 8.99 2jmwA2 PHE 98 HA 0.02 -0.05 0.37 -0.75 4.62 4.20 2jmwA2 PHE 98 HB2 0.06 0.16 0.23 -0.04 3.15 3.56 2jmwA2 PHE 98 HB3 0.04 -0.09 0.00 -0.04 3.06 2.96 2jmwA2 PHE 98 HD2 0.08 -0.03 0.07 -0.04 7.28 7.36 2jmwA2 PHE 98 HE2 0.10 -0.03 -0.10 -0.04 7.38 7.31 2jmwA2 PHE 98 HZ 0.09 0.01 -0.05 -0.04 7.32 7.33 2jmwA2 ARG 99 H 0.06 0.77 -0.25 -0.55 8.46 8.48 2jmwA2 ARG 99 HA -0.32 -0.03 0.42 -0.75 4.34 3.65 2jmwA2 ARG 99 HB2 -0.48 -0.06 0.01 -0.04 1.90 1.33 2jmwA2 ARG 99 HB3 -0.66 0.18 0.11 -0.04 1.80 1.39 2jmwA2 ARG 99 HG2 -3.80 -0.03 -0.06 -0.04 1.67 -2.27 2jmwA2 ARG 99 HG3 -1.60 0.00 -0.20 -0.04 1.67 -0.17 2jmwA2 ARG 99 HD2 -1.21 -0.02 0.00 -0.04 3.22 1.95 2jmwA2 ARG 99 HD3 -1.04 -0.03 -0.05 -0.04 3.22 2.06 2jmwA2 ARG 100 H -0.04 0.68 0.05 -0.55 8.46 8.60 2jmwA2 ARG 100 HA -0.05 -0.01 0.44 -0.75 4.34 3.96 2jmwA2 ARG 100 HB2 0.05 0.09 0.29 -0.04 1.90 2.30 2jmwA2 ARG 100 HB3 0.03 -0.05 0.03 -0.04 1.80 1.76 2jmwA2 ARG 100 HG2 0.15 -0.05 0.03 -0.04 1.67 1.76 2jmwA2 ARG 100 HG3 0.22 0.21 0.05 -0.04 1.67 2.11 2jmwA2 ARG 100 HD2 0.10 -0.03 -0.08 -0.04 3.22 3.17 2jmwA2 ARG 100 HD3 0.09 -0.03 -0.08 -0.04 3.22 3.16 2jmwA2 GLY 101 H -0.01 0.71 0.06 -0.55 8.43 8.64 2jmwA2 GLY 101 HA2 -0.02 0.01 0.39 -0.51 4.01 3.87 2jmwA2 GLY 101 HA3 -0.04 0.04 0.29 -0.51 4.01 3.79 2jmwA2 MET 102 H -0.06 0.44 -0.38 -0.55 8.47 7.92 2jmwA2 MET 102 HA -0.02 0.02 0.51 -0.75 4.52 4.28 2jmwA2 MET 102 HB2 0.00 0.20 0.16 -0.04 2.15 2.47 2jmwA2 MET 102 HB3 0.11 -0.14 0.04 -0.04 2.03 2.00 2jmwA2 MET 102 HG2 -0.05 -0.07 0.02 -0.04 2.63 2.49 2jmwA2 MET 102 HG3 -0.07 0.13 0.06 -0.04 2.56 2.64 2jmwA2 MET 102 HE3 -0.13 -0.01 0.02 -0.04 2.10 1.94 2jmwA2 ASP 103 H -0.10 0.42 -0.43 -0.55 8.40 7.74 2jmwA2 ASP 103 HA -0.18 -0.06 0.35 -0.75 4.63 3.99 2jmwA2 ASP 103 HB2 -0.13 0.04 0.25 -0.04 2.71 2.83 2jmwA2 ASP 103 HB3 -0.04 0.05 0.16 -0.04 2.70 2.83 2jmwA2 GLY 104 H 0.00 0.29 -0.33 -0.55 8.43 7.84 2jmwA2 GLY 104 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2jmwA2 GLY 104 HA3 0.00 0.05 0.27 -0.51 4.01 3.83 2jmwA2 LEU 105 H 0.01 0.33 -0.17 -0.55 8.37 7.99 2jmwA2 LEU 105 HA -0.03 0.00 0.33 -0.75 4.35 3.90 2jmwA2 LEU 105 HB2 -0.16 0.10 0.11 -0.04 1.64 1.65 2jmwA2 LEU 105 HB3 -0.13 -0.06 -0.04 -0.04 1.64 1.37 2jmwA2 LEU 105 HG -0.04 -0.00 0.08 -0.04 1.64 1.65 2jmwA2 LEU 105 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.82 2jmwA2 LEU 105 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 2jmwA2 PHE 106 H 0.17 0.30 -0.14 -0.55 8.34 8.12 2jmwA2 PHE 106 HA -0.17 -0.03 0.28 -0.75 4.62 3.95 2jmwA2 PHE 106 HB2 -0.16 0.18 0.19 -0.04 3.15 3.32 2jmwA2 PHE 106 HB3 -0.15 -0.03 -0.02 -0.04 3.06 2.82 2jmwA2 PHE 106 HD2 -0.32 0.14 -0.14 -0.04 7.28 6.92 2jmwA2 PHE 106 HE2 -1.01 -0.02 -0.07 -0.04 7.38 6.23 2jmwA2 PHE 106 HZ -1.22 -0.05 -0.15 -0.04 7.32 5.87 2jmwA2 ASN 107 H 0.10 0.49 -0.16 -0.55 8.53 8.42 2jmwA2 ASN 107 HA 0.05 -0.02 0.35 -0.75 4.76 4.39 2jmwA2 ASN 107 HB2 0.04 -0.02 0.06 -0.04 2.88 2.91 2jmwA2 ASN 107 HB3 0.02 0.09 0.08 -0.04 2.79 2.94 2jmwA2 ASN 107 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2jmwA2 ASN 107 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 2jmwA2 THR 108 H 0.01 0.51 -0.17 -0.55 8.28 8.08 2jmwA2 THR 108 HA 0.00 0.02 0.56 -0.75 4.39 4.22 2jmwA2 THR 108 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 2jmwA2 THR 108 HG23 -0.01 0.04 0.05 -0.04 1.22 1.25 2jmwA2 SER 109 H 0.01 0.49 -0.99 -0.55 8.46 7.42 2jmwA2 SER 109 HA 0.01 -0.13 0.49 -0.75 4.49 4.10 2jmwA2 SER 109 HB2 -0.06 0.24 -0.22 -0.04 3.95 3.87 2jmwA2 SER 109 HB3 0.03 -0.06 -0.08 -0.04 3.93 3.78 2jmwA2 LYS 110 H 0.02 0.08 0.11 -0.55 8.42 8.07 2jmwA2 LYS 110 HA 0.03 0.14 0.44 -0.75 4.32 4.17 2jmwA2 LYS 110 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 2jmwA2 LYS 110 HB3 0.03 -0.11 0.17 -0.04 1.79 1.84 2jmwA2 LYS 110 HG2 0.04 0.04 0.04 -0.04 1.46 1.54 2jmwA2 LYS 110 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 2jmwA2 LYS 110 HD2 0.04 0.01 -0.59 -0.04 1.69 1.11 2jmwA2 LYS 110 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 2jmwA2 LYS 110 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 2jmwA2 LYS 110 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 2jmwA2 SER 111 H 0.03 0.05 -0.01 -0.55 8.46 7.99 2jmwA2 SER 111 HA 0.05 0.11 0.65 -0.75 4.49 4.54 2jmwA2 SER 111 HB2 0.05 0.07 0.09 -0.04 3.95 4.12 2jmwA2 SER 111 HB3 0.06 0.03 0.17 -0.04 3.93 4.15 2jmwA2 ASN 112 H 0.03 0.23 0.14 -0.55 8.53 8.39 2jmwA2 ASN 112 HA -0.61 0.22 0.76 -0.75 4.76 4.39 2jmwA2 ASN 112 HB2 -0.64 -0.10 0.20 -0.04 2.88 2.30 2jmwA2 ASN 112 HB3 -0.31 0.19 0.03 -0.04 2.79 2.67 2jmwA2 ASN 112 HD21 0.19 0.13 0.02 -0.04 7.03 7.33 2jmwA2 ASN 112 HD22 0.22 -0.01 0.06 -0.04 7.74 7.97 2jmwA2 LYS 113 H -0.03 0.18 -0.43 -0.55 8.42 7.59 2jmwA2 LYS 113 HA 0.21 0.12 0.50 -0.75 4.32 4.39 2jmwA2 LYS 113 HB2 0.09 0.01 0.09 -0.04 1.87 2.02 2jmwA2 LYS 113 HB3 0.10 0.06 -0.05 -0.04 1.79 1.86 2jmwA2 LYS 113 HG2 0.08 0.06 0.01 -0.04 1.46 1.58 2jmwA2 LYS 113 HG3 0.12 0.02 0.03 -0.04 1.46 1.58 2jmwA2 LYS 113 HD2 0.13 -0.18 -0.07 -0.04 1.69 1.53 2jmwA2 LYS 113 HD3 0.08 0.04 0.02 -0.04 1.68 1.78 2jmwA2 LYS 113 HE2 0.08 0.04 -0.00 -0.04 2.99 3.07 2jmwA2 LYS 113 HE3 0.15 0.00 -0.03 -0.04 2.99 3.07 2jmwA2 HIS 114 H 0.03 0.18 -0.04 -0.55 8.41 8.03 2jmwA2 HIS 114 HA 0.00 0.09 0.38 -0.75 4.63 4.35 2jmwA2 HIS 114 HB2 -0.05 0.06 0.01 -0.04 3.26 3.24 2jmwA2 HIS 114 HB3 -0.04 0.02 0.07 -0.04 3.20 3.21 2jmwA2 HIS 114 HD2 -0.15 0.02 -0.20 -0.04 6.97 6.60 2jmwA2 HIS 114 HE1 -0.14 0.18 0.05 -0.04 7.75 7.80 2jmwA2 LEU 115 H -0.99 0.04 -0.48 -0.55 8.37 6.39 2jmwA2 LEU 115 HA -0.35 0.11 0.36 -0.75 4.35 3.72 2jmwA2 LEU 115 HB2 -1.31 0.05 0.03 -0.04 1.64 0.37 2jmwA2 LEU 115 HB3 -1.20 0.06 -0.04 -0.04 1.64 0.41 2jmwA2 LEU 115 HG -1.47 -0.07 -0.03 -0.04 1.64 0.03 2jmwA2 LEU 115 HD13 -1.92 0.04 -0.15 -0.04 0.93 -1.14 2jmwA2 LEU 115 HD23 -0.34 0.02 -0.09 -0.04 0.89 0.43 2jmwA2 TRP 116 H -0.23 0.44 -0.20 -0.55 7.97 7.42 2jmwA2 TRP 116 HA 0.05 0.05 0.37 -0.75 4.62 4.34 2jmwA2 TRP 116 HB2 -0.01 0.12 0.23 -0.04 3.23 3.52 2jmwA2 TRP 116 HB3 0.03 -0.08 -0.02 -0.04 3.23 3.12 2jmwA2 TRP 116 HD1 0.02 -0.05 -0.04 -0.04 7.22 7.11 2jmwA2 TRP 116 HE1 0.11 -0.01 0.00 -0.04 10.20 10.27 2jmwA2 TRP 116 HE3 0.04 -0.06 0.00 -0.04 7.59 7.53 2jmwA2 TRP 116 HZ2 0.04 0.04 0.02 -0.04 7.44 7.50 2jmwA2 TRP 116 HZ3 -0.15 -0.00 -0.17 -0.04 7.13 6.77 2jmwA2 TRP 116 HH2 -0.37 0.03 -0.04 -0.04 7.19 6.77 2jmwA2 GLU 117 H 0.21 0.49 -0.08 -0.55 8.60 8.67 2jmwA2 GLU 117 HA 0.15 -0.05 0.38 -0.75 4.29 4.01 2jmwA2 GLU 117 HB2 0.09 -0.01 0.06 -0.04 2.09 2.18 2jmwA2 GLU 117 HB3 0.11 -0.01 0.12 -0.04 1.99 2.17 2jmwA2 GLU 117 HG2 0.08 0.06 0.18 -0.04 2.34 2.63 2jmwA2 GLU 117 HG3 0.07 0.14 -0.05 -0.04 2.34 2.46 2jmwA2 GLN 118 H 0.06 0.34 -0.58 -0.55 8.47 7.74 2jmwA2 GLN 118 HA 0.07 -0.00 0.42 -0.75 4.36 4.09 2jmwA2 GLN 118 HB2 -0.02 0.20 0.25 -0.04 2.15 2.54 2jmwA2 GLN 118 HB3 0.02 -0.04 -0.01 -0.04 2.02 1.94 2jmwA2 GLN 118 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 2jmwA2 GLN 118 HG3 0.04 0.15 0.07 -0.04 2.39 2.61 2jmwA2 GLN 118 HE21 0.12 0.01 -0.32 -0.04 6.97 6.74 2jmwA2 GLN 118 HE22 0.09 -0.01 -0.10 -0.04 7.69 7.62 2jmwA2 ILE 119 H 0.13 0.58 -0.02 -0.55 8.25 8.39 2jmwA2 ILE 119 HA 0.24 0.02 0.40 -0.75 4.18 4.08 2jmwA2 ILE 119 HB 0.31 0.08 0.16 -0.04 1.89 2.40 2jmwA2 ILE 119 HG12 0.13 0.00 -0.08 -0.04 1.49 1.50 2jmwA2 ILE 119 HG13 0.08 0.13 0.08 -0.04 1.21 1.46 2jmwA2 ILE 119 HG23 0.29 -0.03 -0.09 -0.04 0.93 1.06 2jmwA2 ILE 119 HD13 0.06 -0.04 -0.10 -0.04 0.88 0.77 2jmwA2 SER 120 H 0.20 0.46 -0.17 -0.55 8.46 8.41 2jmwA2 SER 120 HA 0.18 0.04 0.39 -0.75 4.49 4.35 2jmwA2 SER 120 HB2 0.12 0.06 0.03 -0.04 3.95 4.12 2jmwA2 SER 120 HB3 0.16 -0.09 0.10 -0.04 3.93 4.06 2jmwA2 SER 121 H 0.12 0.55 -0.09 -0.55 8.46 8.49 2jmwA2 SER 121 HA 0.08 -0.00 0.43 -0.75 4.49 4.24 2jmwA2 SER 121 HB2 0.08 0.14 0.22 -0.04 3.95 4.34 2jmwA2 SER 121 HB3 0.06 -0.03 -0.00 -0.04 3.93 3.93 2jmwA2 LYS 122 H 0.14 0.62 -0.13 -0.55 8.42 8.50 2jmwA2 LYS 122 HA 0.13 0.01 0.42 -0.75 4.32 4.12 2jmwA2 LYS 122 HB2 0.26 0.11 0.22 -0.04 1.87 2.41 2jmwA2 LYS 122 HB3 0.37 -0.04 -0.01 -0.04 1.79 2.06 2jmwA2 LYS 122 HG2 0.03 -0.04 0.02 -0.04 1.46 1.44 2jmwA2 LYS 122 HG3 0.07 -0.01 0.04 -0.04 1.46 1.51 2jmwA2 LYS 122 HD2 0.05 0.03 -0.22 -0.04 1.69 1.51 2jmwA2 LYS 122 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 2jmwA2 LYS 122 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.84 2jmwA2 LYS 122 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2jmwA2 MET 123 H 0.25 0.70 0.01 -0.55 8.47 8.89 2jmwA2 MET 123 HA 0.14 -0.04 0.38 -0.75 4.52 4.25 2jmwA2 MET 123 HB2 0.16 0.15 0.25 -0.04 2.15 2.68 2jmwA2 MET 123 HB3 0.20 -0.03 0.07 -0.04 2.03 2.22 2jmwA2 MET 123 HG2 0.03 0.03 0.08 -0.04 2.63 2.73 2jmwA2 MET 123 HG3 0.12 -0.05 -0.03 -0.04 2.56 2.57 2jmwA2 MET 123 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.03 2jmwA2 ARG 124 H 0.12 0.52 -0.09 -0.55 8.46 8.45 2jmwA2 ARG 124 HA 0.05 -0.05 0.18 -0.75 4.34 3.77 2jmwA2 ARG 124 HB2 0.07 0.14 0.20 -0.04 1.90 2.27 2jmwA2 ARG 124 HB3 0.05 0.08 0.06 -0.04 1.80 1.95 2jmwA2 ARG 124 HG2 0.02 0.01 -0.08 -0.04 1.67 1.58 2jmwA2 ARG 124 HG3 0.03 -0.11 -0.00 -0.04 1.67 1.55 2jmwA2 ARG 124 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 2jmwA2 ARG 124 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 2jmwA2 GLU 125 H 0.07 0.44 -0.25 -0.55 8.60 8.31 2jmwA2 GLU 125 HA 0.02 -0.02 0.39 -0.75 4.29 3.92 2jmwA2 GLU 125 HB2 0.07 0.19 0.23 -0.04 2.09 2.53 2jmwA2 GLU 125 HB3 0.04 -0.06 0.01 -0.04 1.99 1.93 2jmwA2 GLU 125 HG2 0.04 0.02 0.08 -0.04 2.34 2.44 2jmwA2 GLU 125 HG3 0.04 -0.05 0.02 -0.04 2.34 2.31 2jmwA2 LYS 126 H 0.07 0.51 -0.09 -0.55 8.42 8.36 2jmwA2 LYS 126 HA -0.01 -0.01 0.44 -0.75 4.32 3.99 2jmwA2 LYS 126 HB2 -0.04 0.02 0.14 -0.04 1.87 1.94 2jmwA2 LYS 126 HB3 0.00 -0.08 0.03 -0.04 1.79 1.71 2jmwA2 LYS 126 HG2 0.20 0.24 0.06 -0.04 1.46 1.91 2jmwA2 LYS 126 HG3 0.43 -0.11 -0.09 -0.04 1.46 1.65 2jmwA2 LYS 126 HD2 0.37 -0.05 -0.04 -0.04 1.69 1.94 2jmwA2 LYS 126 HD3 0.21 -0.02 0.00 -0.04 1.68 1.83 2jmwA2 LYS 126 HE2 0.07 0.05 -0.06 -0.04 2.99 3.01 2jmwA2 LYS 126 HE3 0.10 -0.00 -0.04 -0.04 2.99 3.01 2jmwA2 GLY 127 H -0.15 0.51 0.01 -0.55 8.43 8.25 2jmwA2 GLY 127 HA2 -0.17 0.07 0.21 -0.51 4.01 3.61 2jmwA2 GLY 127 HA3 -0.39 0.09 0.74 -0.51 4.01 3.95 2jmwA2 PHE 128 H -0.05 0.39 0.00 -0.55 8.34 8.13 2jmwA2 PHE 128 HA -0.06 0.11 0.80 -0.75 4.62 4.72 2jmwA2 PHE 128 HB2 -0.04 -0.02 -0.01 -0.04 3.15 3.03 2jmwA2 PHE 128 HB3 -0.06 -0.06 -0.07 -0.04 3.06 2.82 2jmwA2 PHE 128 HD2 -0.10 0.01 0.02 -0.04 7.28 7.17 2jmwA2 PHE 128 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.21 2jmwA2 PHE 128 HZ -0.00 -0.01 -0.15 -0.04 7.32 7.12 2jmwA2 ASP 129 H 0.06 0.19 0.01 -0.55 8.40 8.12 2jmwA2 ASP 129 HA 0.03 0.13 0.67 -0.75 4.63 4.72 2jmwA2 ASP 129 HB2 -0.02 -0.01 0.21 -0.04 2.71 2.84 2jmwA2 ASP 129 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 2jmwA2 ARG 130 H 0.04 0.41 0.18 -0.55 8.46 8.55 2jmwA2 ARG 130 HA -0.09 0.11 0.80 -0.75 4.34 4.41 2jmwA2 ARG 130 HB2 0.02 0.04 -0.09 -0.04 1.90 1.82 2jmwA2 ARG 130 HB3 0.04 0.02 -0.06 -0.04 1.80 1.77 2jmwA2 ARG 130 HG2 -0.33 0.09 -0.48 -0.04 1.67 0.90 2jmwA2 ARG 130 HG3 -0.91 -0.06 -0.13 -0.04 1.67 0.53 2jmwA2 ARG 130 HD2 -1.15 -0.04 -0.01 -0.04 3.22 1.97 2jmwA2 ARG 130 HD3 -0.32 -0.04 0.14 -0.04 3.22 2.96 2jmwA2 SER 131 H 0.02 0.12 0.12 -0.55 8.46 8.17 2jmwA2 SER 131 HA 0.05 0.18 0.46 -0.75 4.49 4.43 2jmwA2 SER 131 HB2 0.05 -0.03 0.12 -0.04 3.95 4.05 2jmwA2 SER 131 HB3 0.04 -0.09 0.10 -0.04 3.93 3.93 2jmwA2 PRO 132 HA 0.12 0.17 0.45 -0.51 4.44 4.68 2jmwA2 PRO 132 HB2 0.07 0.03 -0.08 -0.04 2.28 2.26 2jmwA2 PRO 132 HB3 0.12 0.11 0.07 -0.04 2.02 2.27 2jmwA2 PRO 132 HG2 0.03 -0.05 0.15 -0.04 2.03 2.12 2jmwA2 PRO 132 HG3 0.06 0.13 0.11 -0.04 2.03 2.29 2jmwA2 PRO 132 HD2 0.04 0.08 0.26 -0.04 3.68 4.02 2jmwA2 PRO 132 HD3 0.06 0.26 0.23 -0.04 3.65 4.16 2jmwA2 THR 133 H -0.01 0.21 0.01 -0.55 8.28 7.94 2jmwA2 THR 133 HA -0.21 0.09 0.38 -0.75 4.39 3.90 2jmwA2 THR 133 HB -0.06 0.06 -0.03 -0.04 4.32 4.26 2jmwA2 THR 133 HG23 -0.05 0.03 0.05 -0.04 1.22 1.20 2jmwA2 MET 134 H 0.04 0.07 -0.65 -0.55 8.47 7.38 2jmwA2 MET 134 HA 0.07 0.08 0.38 -0.75 4.52 4.30 2jmwA2 MET 134 HB2 0.31 0.25 0.00 -0.04 2.15 2.67 2jmwA2 MET 134 HB3 0.53 0.03 -0.02 -0.04 2.03 2.52 2jmwA2 MET 134 HG2 0.08 -0.11 -0.03 -0.04 2.63 2.53 2jmwA2 MET 134 HG3 0.10 -0.06 0.05 -0.04 2.56 2.62 2jmwA2 MET 134 HE3 0.24 0.01 -0.00 -0.04 2.10 2.31 2jmwA2 CYS 135 H 0.05 0.33 -0.25 -0.55 8.50 8.07 2jmwA2 CYS 135 HA -0.17 0.04 0.42 -0.75 4.58 4.11 2jmwA2 CYS 135 HB2 0.08 0.13 0.11 -0.04 2.97 3.24 2jmwA2 CYS 135 HB3 0.20 -0.01 -0.00 -0.04 2.97 3.12 2jmwA2 THR 136 H -0.52 0.34 -0.23 -0.55 8.28 7.32 2jmwA2 THR 136 HA -1.83 0.07 0.39 -0.75 4.39 2.26 2jmwA2 THR 136 HB -0.56 0.09 0.15 -0.04 4.32 3.95 2jmwA2 THR 136 HG23 -0.46 -0.00 -0.08 -0.04 1.22 0.64 2jmwA2 ASP 137 H -0.23 0.45 -0.14 -0.55 8.40 7.93 2jmwA2 ASP 137 HA -0.08 0.06 0.45 -0.75 4.63 4.31 2jmwA2 ASP 137 HB2 -0.09 0.07 0.13 -0.04 2.71 2.78 2jmwA2 ASP 137 HB3 -0.07 0.03 0.06 -0.04 2.70 2.68 2jmwA2 LYS 138 H -0.15 0.51 -0.10 -0.55 8.42 8.12 2jmwA2 LYS 138 HA -0.19 0.01 0.34 -0.75 4.32 3.72 2jmwA2 LYS 138 HB2 -0.54 -0.01 0.09 -0.04 1.87 1.37 2jmwA2 LYS 138 HB3 -0.42 0.05 0.17 -0.04 1.79 1.55 2jmwA2 LYS 138 HG2 -1.10 -0.04 -0.08 -0.04 1.46 0.19 2jmwA2 LYS 138 HG3 -0.34 0.04 -0.37 -0.04 1.46 0.75 2jmwA2 LYS 138 HD2 -0.29 -0.02 -0.00 -0.04 1.69 1.33 2jmwA2 LYS 138 HD3 -0.48 -0.01 -0.02 -0.04 1.68 1.12 2jmwA2 LYS 138 HE2 -0.24 0.01 -0.07 -0.04 2.99 2.64 2jmwA2 LYS 138 HE3 -0.55 -0.06 -0.07 -0.04 2.99 2.27 2jmwA2 TRP 139 H 0.07 0.59 -0.24 -0.55 7.97 7.85 2jmwA2 TRP 139 HA -0.05 -0.01 0.35 -0.75 4.62 4.16 2jmwA2 TRP 139 HB2 0.16 0.02 0.10 -0.04 3.23 3.47 2jmwA2 TRP 139 HB3 0.16 0.11 0.14 -0.04 3.23 3.60 2jmwA2 TRP 139 HD1 0.22 0.02 -0.12 -0.04 7.22 7.30 2jmwA2 TRP 139 HE1 -0.05 0.01 -0.07 -0.04 10.20 10.05 2jmwA2 TRP 139 HE3 0.04 -0.03 -0.03 -0.04 7.59 7.52 2jmwA2 TRP 139 HZ2 -0.12 0.02 -0.07 -0.04 7.44 7.24 2jmwA2 TRP 139 HZ3 0.04 -0.01 0.03 -0.04 7.13 7.14 2jmwA2 TRP 139 HH2 -0.07 0.02 -0.05 -0.04 7.19 7.05 2jmwA2 ARG 140 H 0.15 0.46 -0.20 -0.55 8.46 8.32 2jmwA2 ARG 140 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 2jmwA2 ARG 140 HB2 0.00 0.21 0.23 -0.04 1.90 2.31 2jmwA2 ARG 140 HB3 -0.01 -0.05 0.00 -0.04 1.80 1.70 2jmwA2 ARG 140 HG2 0.12 -0.05 0.07 -0.04 1.67 1.77 2jmwA2 ARG 140 HG3 0.19 0.11 0.11 -0.04 1.67 2.04 2jmwA2 ARG 140 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2jmwA2 ARG 140 HD3 0.04 -0.03 0.01 -0.04 3.22 3.21 2jmwA2 ASN 141 H -0.10 0.48 -0.30 -0.55 8.53 8.06 2jmwA2 ASN 141 HA -0.12 -0.01 0.45 -0.75 4.76 4.33 2jmwA2 ASN 141 HB2 -0.11 0.04 0.12 -0.04 2.88 2.89 2jmwA2 ASN 141 HB3 -0.17 0.08 0.06 -0.04 2.79 2.72 2jmwA2 ASN 141 HD21 -0.10 -0.01 -0.02 -0.04 7.03 6.86 2jmwA2 ASN 141 HD22 -0.08 -0.00 -0.01 -0.04 7.74 7.60 2jmwA2 LEU 142 H -0.27 0.49 -0.12 -0.55 8.37 7.93 2jmwA2 LEU 142 HA -0.48 -0.00 0.40 -0.75 4.35 3.51 2jmwA2 LEU 142 HB2 -0.58 0.23 0.21 -0.04 1.64 1.46 2jmwA2 LEU 142 HB3 -0.35 -0.05 0.03 -0.04 1.64 1.23 2jmwA2 LEU 142 HG -0.25 0.11 -0.00 -0.04 1.64 1.46 2jmwA2 LEU 142 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2jmwA2 LEU 142 HD23 -0.34 -0.02 -0.02 -0.04 0.89 0.47 2jmwA2 LEU 143 H -0.38 0.47 -0.32 -0.55 8.37 7.59 2jmwA2 LEU 143 HA -0.09 0.05 0.48 -0.75 4.35 4.03 2jmwA2 LEU 143 HB2 -0.15 0.13 0.16 -0.04 1.64 1.74 2jmwA2 LEU 143 HB3 -0.11 -0.04 0.03 -0.04 1.64 1.48 2jmwA2 LEU 143 HG -0.78 0.24 -0.02 -0.04 1.64 1.04 2jmwA2 LEU 143 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 2jmwA2 LEU 143 HD23 -0.55 -0.02 -0.06 -0.04 0.89 0.23 2jmwA2 LYS 144 H -0.14 0.46 0.00 -0.55 8.42 8.19 2jmwA2 LYS 144 HA -0.05 0.01 0.41 -0.75 4.32 3.94 2jmwA2 LYS 144 HB2 -0.09 0.10 0.21 -0.04 1.87 2.05 2jmwA2 LYS 144 HB3 -0.07 -0.01 -0.00 -0.04 1.79 1.67 2jmwA2 LYS 144 HG2 -0.05 0.00 0.07 -0.04 1.46 1.44 2jmwA2 LYS 144 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.39 2jmwA2 LYS 144 HD2 -0.03 -0.01 0.08 -0.04 1.69 1.68 2jmwA2 LYS 144 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 2jmwA2 LYS 144 HE2 -0.04 0.02 0.00 -0.04 2.99 2.94 2jmwA2 LYS 144 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.93 2jmwA2 GLU 145 H -0.18 0.52 -0.22 -0.55 8.60 8.18 2jmwA2 GLU 145 HA -0.11 0.07 0.39 -0.75 4.29 3.89 2jmwA2 GLU 145 HB2 -0.20 -0.01 -0.01 -0.04 2.09 1.82 2jmwA2 GLU 145 HB3 -0.19 0.00 0.06 -0.04 1.99 1.82 2jmwA2 GLU 145 HG2 -0.45 0.05 0.20 -0.04 2.34 2.11 2jmwA2 GLU 145 HG3 -0.65 0.06 -0.12 -0.04 2.34 1.58 2jmwA2 PHE 146 H -0.19 0.49 -0.18 -0.55 8.34 7.91 2jmwA2 PHE 146 HA -0.10 0.01 0.37 -0.75 4.62 4.15 2jmwA2 PHE 146 HB2 -0.20 0.10 0.31 -0.04 3.15 3.32 2jmwA2 PHE 146 HB3 -0.13 -0.07 -0.01 -0.04 3.06 2.82 2jmwA2 PHE 146 HD2 -0.25 -0.02 -0.11 -0.04 7.28 6.86 2jmwA2 PHE 146 HE2 -0.19 -0.05 -0.02 -0.04 7.38 7.08 2jmwA2 PHE 146 HZ -0.08 -0.05 -0.02 -0.04 7.32 7.13 2jmwA2 LYS 147 H 0.03 0.53 -0.26 -0.55 8.42 8.16 2jmwA2 LYS 147 HA 0.01 0.06 0.53 -0.75 4.32 4.15 2jmwA2 LYS 147 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.91 2jmwA2 LYS 147 HB3 -0.01 0.06 0.13 -0.04 1.79 1.92 2jmwA2 LYS 147 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 2jmwA2 LYS 147 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.36 2jmwA2 LYS 147 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.54 2jmwA2 LYS 147 HD3 -0.01 0.11 -0.57 -0.04 1.68 1.16 2jmwA2 LYS 147 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2jmwA2 LYS 147 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2jmwA2 LYS 148 H -0.02 0.51 -0.10 -0.55 8.42 8.25 2jmwA2 LYS 148 HA -0.01 0.05 0.64 -0.75 4.32 4.25 2jmwA2 LYS 148 HB2 -0.03 0.29 0.23 -0.04 1.87 2.31 2jmwA2 LYS 148 HB3 -0.02 -0.09 0.27 -0.04 1.79 1.91 2jmwA2 LYS 148 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 2jmwA2 LYS 148 HG3 -0.02 -0.04 0.07 -0.04 1.46 1.43 2jmwA2 LYS 148 HD2 -0.01 -0.03 0.09 -0.04 1.69 1.70 2jmwA2 LYS 148 HD3 -0.01 0.02 0.04 -0.04 1.68 1.70 2jmwA2 LYS 148 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.94 2jmwA2 LYS 148 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2jmwA2 ALA 149 H -0.00 0.21 -1.11 -0.55 8.40 6.96 2jmwA2 ALA 149 HA -0.02 0.04 0.57 -0.75 4.34 4.18 2jmwA2 ALA 149 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 2jmwA2 LYS 150 H 0.00 0.20 -0.92 -0.55 8.42 7.15 2jmwA2 LYS 150 HA 0.00 0.00 0.24 -0.75 4.32 3.81 2jmwA2 LYS 150 HB2 0.03 0.04 0.04 -0.04 1.87 1.94 2jmwA2 LYS 150 HB3 0.07 -0.00 -0.11 -0.04 1.79 1.71 2jmwA2 LYS 150 HG2 0.15 -0.13 -0.03 -0.04 1.46 1.41 2jmwA2 LYS 150 HG3 0.05 0.03 0.01 -0.04 1.46 1.51 2jmwA2 LYS 150 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 2jmwA2 LYS 150 HD3 0.10 -0.01 -0.15 -0.04 1.68 1.58 2jmwA2 LYS 150 HE2 0.12 0.03 -0.12 -0.04 2.99 2.98 2jmwA2 LYS 150 HE3 0.06 0.03 -0.04 -0.04 2.99 3.00 2jmwA2 HIS 151 H 0.29 0.08 0.02 -0.55 8.41 8.26 2jmwA2 HIS 151 HA 0.03 0.23 0.88 -0.75 4.63 5.03 2jmwA2 HIS 151 HB2 0.02 -0.02 0.11 -0.04 3.26 3.33 2jmwA2 HIS 151 HB3 0.02 0.13 -0.04 -0.04 3.20 3.27 2jmwA2 HIS 151 HD2 0.00 0.01 0.04 -0.04 6.97 6.97 2jmwA2 HIS 151 HE1 -0.06 -0.02 0.03 -0.04 7.75 7.66 2jmwA2 HIS 152 H 0.14 0.36 -0.06 -0.55 8.41 8.31 2jmwA2 HIS 152 HA -0.06 0.10 0.49 -0.75 4.63 4.40 2jmwA2 HIS 152 HB2 0.03 0.03 -0.39 -0.04 3.26 2.89 2jmwA2 HIS 152 HB3 0.01 0.00 -0.27 -0.04 3.20 2.90 2jmwA2 HIS 152 HD2 -0.09 0.06 0.15 -0.04 6.97 7.05 2jmwA2 HIS 152 HE1 -0.01 0.03 0.05 -0.04 7.75 7.77 2jmwA2 ASP 153 H -0.59 0.13 0.11 -0.55 8.40 7.51 2jmwA2 ASP 153 HA -0.09 0.10 0.46 -0.75 4.63 4.35 2jmwA2 ASP 153 HB2 -0.39 -0.03 0.19 -0.04 2.71 2.45 2jmwA2 ASP 153 HB3 -0.16 0.04 0.00 -0.04 2.70 2.54 2jmwA2 ARG 154 H -0.35 0.14 0.03 -0.55 8.46 7.73 2jmwA2 ARG 154 HA -0.04 0.14 0.77 -0.75 4.34 4.46 2jmwA2 ARG 154 HB2 -0.08 -0.04 -0.18 -0.04 1.90 1.56 2jmwA2 ARG 154 HB3 -0.06 0.07 -0.01 -0.04 1.80 1.77 2jmwA2 ARG 154 HG2 -0.02 -0.00 -0.08 -0.04 1.67 1.52 2jmwA2 ARG 154 HG3 -0.01 -0.06 -0.10 -0.04 1.67 1.46 2jmwA2 ARG 154 HD2 -0.03 0.13 0.14 -0.04 3.22 3.41 2jmwA2 ARG 154 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2jmwA2 GLY 155 H 0.01 0.11 0.01 -0.55 8.43 8.02 2jmwA2 GLY 155 HA2 0.09 0.12 0.37 -0.51 4.01 4.07 2jmwA2 GLY 155 HA3 0.04 -0.05 0.38 -0.51 4.01 3.88 2jmwA2 ASN 156 H 0.03 0.09 0.14 -0.55 8.53 8.24 2jmwA2 ASN 156 HA 0.03 0.19 0.64 -0.75 4.76 4.87 2jmwA2 ASN 156 HB2 0.02 0.01 0.05 -0.04 2.88 2.93 2jmwA2 ASN 156 HB3 0.02 -0.02 0.09 -0.04 2.79 2.83 2jmwA2 ASN 156 HD21 0.02 0.02 0.03 -0.04 7.03 7.05 2jmwA2 ASN 156 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2jmwA2 GLY 157 H 0.01 0.02 0.05 -0.55 8.43 7.97 2jmwA2 GLY 157 HA2 0.00 0.00 0.22 -0.51 4.01 3.73 2jmwA2 GLY 157 HA3 0.01 0.24 0.94 -0.51 4.01 4.69 2jmwA2 SER 158 H 0.01 0.33 0.15 -0.55 8.46 8.40 2jmwA2 SER 158 HA 0.01 0.13 0.58 -0.75 4.49 4.45 2jmwA2 SER 158 HB2 0.01 0.04 -0.10 -0.04 3.95 3.85 2jmwA2 SER 158 HB3 0.01 -0.15 0.14 -0.04 3.93 3.88 2jmwA2 ALA 159 H 0.01 0.08 0.15 -0.55 8.40 8.09 2jmwA2 ALA 159 HA 0.01 0.23 0.73 -0.75 4.34 4.56 2jmwA2 ALA 159 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2jmwA2 LYS 160 H 0.01 0.02 0.12 -0.55 8.42 8.02 2jmwA2 LYS 160 HA 0.01 0.02 0.30 -0.75 4.32 3.91 2jmwA2 LYS 160 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 2jmwA2 LYS 160 HB3 0.01 -0.06 -0.04 -0.04 1.79 1.66 2jmwA2 LYS 160 HG2 0.01 -0.04 -0.80 -0.04 1.46 0.59 2jmwA2 LYS 160 HG3 0.01 0.12 -0.05 -0.04 1.46 1.51 2jmwA2 LYS 160 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.53 2jmwA2 LYS 160 HD3 0.01 0.02 -0.10 -0.04 1.68 1.57 2jmwA2 LYS 160 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 2jmwA2 LYS 160 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jmwA2 MET 161 H 0.03 0.01 -0.43 -0.55 8.47 7.52 2jmwA2 MET 161 HA 0.03 0.17 0.87 -0.75 4.52 4.84 2jmwA2 MET 161 HB2 0.04 -0.05 -0.10 -0.04 2.15 1.99 2jmwA2 MET 161 HB3 0.05 -0.07 -0.11 -0.04 2.03 1.86 2jmwA2 MET 161 HG2 0.03 0.25 -0.27 -0.04 2.63 2.60 2jmwA2 MET 161 HG3 0.03 -0.03 -0.05 -0.04 2.56 2.47 2jmwA2 MET 161 HE3 0.10 -0.02 -0.08 -0.04 2.10 2.05 2jmwA2 SER 162 H 0.06 0.11 0.11 -0.55 8.46 8.19 2jmwA2 SER 162 HA 0.07 0.21 0.95 -0.75 4.49 4.96 2jmwA2 SER 162 HB2 0.04 0.02 -0.04 -0.04 3.95 3.93 2jmwA2 SER 162 HB3 0.07 -0.03 0.16 -0.04 3.93 4.09 2jmwA2 TYR 163 H 0.12 0.18 0.21 -0.55 8.29 8.25 2jmwA2 TYR 163 HA 0.06 0.10 0.48 -0.75 4.56 4.44 2jmwA2 TYR 163 HB2 0.02 0.13 -0.22 -0.04 3.06 2.95 2jmwA2 TYR 163 HB3 0.02 -0.03 -0.11 -0.04 2.98 2.83 2jmwA2 TYR 163 HD2 0.03 0.00 0.01 -0.04 7.15 7.15 2jmwA2 TYR 163 HE2 0.03 -0.04 -0.02 -0.04 6.85 6.78 2jmwA2 TYR 164 H -0.96 0.15 0.13 -0.55 8.29 7.06 2jmwA2 TYR 164 HA -0.16 0.14 0.80 -0.75 4.56 4.58 2jmwA2 TYR 164 HB2 -0.27 -0.02 0.07 -0.04 3.06 2.79 2jmwA2 TYR 164 HB3 -0.38 0.11 0.02 -0.04 2.98 2.70 2jmwA2 TYR 164 HD2 -0.11 0.09 0.01 -0.04 7.15 7.10 2jmwA2 TYR 164 HE2 -0.05 0.02 0.02 -0.04 6.85 6.80 2jmwA2 LYS 165 H -0.88 0.09 0.15 -0.55 8.42 7.22 2jmwA2 LYS 165 HA -0.09 0.03 0.35 -0.75 4.32 3.85 2jmwA2 LYS 165 HB2 -0.09 0.00 0.07 -0.04 1.87 1.81 2jmwA2 LYS 165 HB3 -0.32 0.03 0.15 -0.04 1.79 1.60 2jmwA2 LYS 165 HG2 -0.25 -0.02 0.08 -0.04 1.46 1.22 2jmwA2 LYS 165 HG3 0.05 -0.01 -0.18 -0.04 1.46 1.27 2jmwA2 LYS 165 HD2 0.06 0.02 -0.03 -0.04 1.69 1.69 2jmwA2 LYS 165 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 2jmwA2 LYS 165 HE2 -0.07 -0.01 0.03 -0.04 2.99 2.90 2jmwA2 LYS 165 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2jmwA2 GLU 166 H 0.04 0.11 0.09 -0.55 8.60 8.29 2jmwA2 GLU 166 HA 0.14 0.19 0.37 -0.75 4.29 4.24 2jmwA2 GLU 166 HB2 0.12 0.02 0.08 -0.04 2.09 2.27 2jmwA2 GLU 166 HB3 0.06 -0.01 0.10 -0.04 1.99 2.09 2jmwA2 GLU 166 HG2 0.06 -0.00 0.05 -0.04 2.34 2.41 2jmwA2 GLU 166 HG3 0.13 0.03 0.04 -0.04 2.34 2.51