============================================================================= 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 8.707 -1.651 11.465 -99.200 -91.000 TRP6 7 1.020 7.567 -2.663 9.665 -99.200 -91.000 PHE 18 1.000 4.002 -4.743 -0.608 -99.200 -91.000 PHE 26 1.000 -7.180 -3.947 4.928 -99.200 -91.000 HIS 34 0.900 -9.571 -11.076 4.392 -99.200 -91.000 TRP 36 1.040 -4.496 -5.976 9.409 -99.200 -91.000 TRP6 36 1.020 -3.001 -4.220 8.910 -99.200 -91.000 PHE 48 1.000 11.889 -4.245 2.272 -99.200 -91.000 TRP 59 1.040 -2.842 1.004 8.487 -99.200 -91.000 TRP6 59 1.020 -2.115 2.103 6.531 -99.200 -91.000 PHE 66 1.000 -0.153 9.086 6.743 -99.200 -91.000 HIS 71 0.900 -0.617 22.796 6.515 -99.200 -91.000 HIS 72 0.900 6.625 20.692 13.225 -99.200 -91.000 TYR 83 0.840 32.194 6.693 -2.461 -99.200 -91.000 TYR 84 0.840 32.744 -0.740 1.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmwA4 LYS 81 HA -0.00 -0.07 0.15 -0.75 4.32 3.64 2jmwA4 LYS 81 HB2 -0.02 0.01 0.12 -0.04 1.87 1.94 2jmwA4 LYS 81 HB3 -0.01 -0.00 0.25 -0.04 1.79 1.98 2jmwA4 LYS 81 HG2 -0.00 -0.03 0.07 -0.04 1.46 1.45 2jmwA4 LYS 81 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 2jmwA4 LYS 81 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 2jmwA4 LYS 81 HD3 -0.01 -0.03 0.07 -0.04 1.68 1.67 2jmwA4 LYS 81 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2jmwA4 LYS 81 HE3 0.00 0.02 0.02 -0.04 2.99 2.98 2jmwA4 LYS 82 H -0.02 0.24 0.03 -0.55 8.42 8.12 2jmwA4 LYS 82 HA -0.03 0.07 0.73 -0.75 4.32 4.33 2jmwA4 LYS 82 HB2 -0.06 0.03 0.02 -0.04 1.87 1.82 2jmwA4 LYS 82 HB3 -0.07 -0.05 -0.02 -0.04 1.79 1.62 2jmwA4 LYS 82 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.36 2jmwA4 LYS 82 HG3 -0.03 0.25 -0.22 -0.04 1.46 1.42 2jmwA4 LYS 82 HD2 -0.03 0.05 -0.07 -0.04 1.69 1.60 2jmwA4 LYS 82 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.53 2jmwA4 LYS 82 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.85 2jmwA4 LYS 82 HE3 -0.01 -0.04 -0.15 -0.04 2.99 2.75 2jmwA4 ARG 83 H -0.02 0.27 0.09 -0.55 8.46 8.25 2jmwA4 ARG 83 HA -0.05 0.03 0.51 -0.75 4.34 4.08 2jmwA4 ARG 83 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 2jmwA4 ARG 83 HB3 -0.01 0.15 -0.15 -0.04 1.80 1.74 2jmwA4 ARG 83 HG2 0.01 0.07 -0.06 -0.04 1.67 1.65 2jmwA4 ARG 83 HG3 0.02 -0.08 -0.08 -0.04 1.67 1.49 2jmwA4 ARG 83 HD2 0.01 0.01 -0.12 -0.04 3.22 3.07 2jmwA4 ARG 83 HD3 -0.01 -0.17 -0.45 -0.04 3.22 2.56 2jmwA4 ALA 84 H -0.03 0.08 0.10 -0.55 8.40 8.01 2jmwA4 ALA 84 HA -0.00 0.13 0.45 -0.75 4.34 4.17 2jmwA4 ALA 84 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.47 2jmwA4 GLU 85 H 0.03 0.08 0.19 -0.55 8.60 8.35 2jmwA4 GLU 85 HA 0.04 0.24 0.65 -0.75 4.29 4.47 2jmwA4 GLU 85 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 2jmwA4 GLU 85 HB3 0.02 0.04 0.00 -0.04 1.99 2.01 2jmwA4 GLU 85 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2jmwA4 GLU 85 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2jmwA4 THR 86 H 0.07 -0.02 0.03 -0.55 8.28 7.81 2jmwA4 THR 86 HA 0.09 0.06 0.32 -0.75 4.39 4.11 2jmwA4 THR 86 HB 0.24 -0.04 0.00 -0.04 4.32 4.48 2jmwA4 THR 86 HG23 0.25 0.01 -0.04 -0.04 1.22 1.40 2jmwA4 TRP 87 H 0.28 0.02 -0.54 -0.55 7.97 7.18 2jmwA4 TRP 87 HA -0.04 0.18 0.88 -0.75 4.62 4.89 2jmwA4 TRP 87 HB2 -0.03 -0.02 -0.07 -0.04 3.23 3.06 2jmwA4 TRP 87 HB3 -0.06 -0.05 -0.09 -0.04 3.23 2.99 2jmwA4 TRP 87 HD1 -0.02 -0.12 -0.47 -0.04 7.22 6.57 2jmwA4 TRP 87 HE1 -0.02 -0.03 -0.09 -0.04 10.20 10.03 2jmwA4 TRP 87 HE3 -0.09 -0.08 -0.19 -0.04 7.59 7.19 2jmwA4 TRP 87 HZ2 -0.01 -0.12 -0.21 -0.04 7.44 7.07 2jmwA4 TRP 87 HZ3 -0.08 0.05 -0.23 -0.04 7.13 6.84 2jmwA4 TRP 87 HH2 0.00 0.02 -0.14 -0.04 7.19 7.03 2jmwA4 VAL 88 H -0.05 0.09 0.13 -0.55 8.24 7.86 2jmwA4 VAL 88 HA 0.03 0.28 0.79 -0.75 4.13 4.48 2jmwA4 VAL 88 HB -0.02 -0.03 0.06 -0.04 2.12 2.09 2jmwA4 VAL 88 HG13 -0.03 0.06 -0.05 -0.04 0.97 0.91 2jmwA4 VAL 88 HG23 -0.14 -0.02 0.12 -0.04 0.95 0.87 2jmwA4 GLN 89 H 0.02 0.28 0.13 -0.55 8.47 8.35 2jmwA4 GLN 89 HA 0.03 0.07 0.27 -0.75 4.36 3.98 2jmwA4 GLN 89 HB2 0.02 0.07 0.01 -0.04 2.15 2.21 2jmwA4 GLN 89 HB3 0.02 0.08 0.11 -0.04 2.02 2.20 2jmwA4 GLN 89 HG2 0.02 -0.07 0.07 -0.04 2.40 2.37 2jmwA4 GLN 89 HG3 0.02 0.03 -0.09 -0.04 2.39 2.32 2jmwA4 GLN 89 HE21 0.02 -0.04 0.00 -0.04 6.97 6.92 2jmwA4 GLN 89 HE22 0.02 0.05 -0.02 -0.04 7.69 7.71 2jmwA4 ASP 90 H -0.02 0.04 -0.43 -0.55 8.40 7.43 2jmwA4 ASP 90 HA -0.01 0.10 0.32 -0.75 4.63 4.28 2jmwA4 ASP 90 HB2 -0.14 -0.11 0.07 -0.04 2.71 2.49 2jmwA4 ASP 90 HB3 0.18 0.09 -0.01 -0.04 2.70 2.91 2jmwA4 GLU 91 H -0.40 0.08 -0.05 -0.55 8.60 7.68 2jmwA4 GLU 91 HA -1.13 0.07 0.37 -0.75 4.29 2.85 2jmwA4 GLU 91 HB2 -0.22 -0.08 0.17 -0.04 2.09 1.92 2jmwA4 GLU 91 HB3 -0.40 0.02 -0.03 -0.04 1.99 1.54 2jmwA4 GLU 91 HG2 -0.88 0.04 0.00 -0.04 2.34 1.46 2jmwA4 GLU 91 HG3 -0.47 -0.03 0.08 -0.04 2.34 1.87 2jmwA4 THR 92 H 0.16 0.42 -0.15 -0.55 8.28 8.17 2jmwA4 THR 92 HA 0.21 -0.04 0.26 -0.75 4.39 4.07 2jmwA4 THR 92 HB 0.08 0.06 -0.07 -0.04 4.32 4.35 2jmwA4 THR 92 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 2jmwA4 ARG 93 H 0.03 0.68 -0.19 -0.55 8.46 8.42 2jmwA4 ARG 93 HA 0.08 -0.03 0.38 -0.75 4.34 4.02 2jmwA4 ARG 93 HB2 0.04 0.15 0.15 -0.04 1.90 2.19 2jmwA4 ARG 93 HB3 0.04 0.05 0.06 -0.04 1.80 1.91 2jmwA4 ARG 93 HG2 0.08 -0.05 0.02 -0.04 1.67 1.68 2jmwA4 ARG 93 HG3 0.06 -0.02 0.03 -0.04 1.67 1.71 2jmwA4 ARG 93 HD2 0.07 0.01 -0.05 -0.04 3.22 3.21 2jmwA4 ARG 93 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.21 2jmwA4 SER 94 H -0.06 0.57 -0.13 -0.55 8.46 8.30 2jmwA4 SER 94 HA 0.09 -0.01 0.40 -0.75 4.49 4.21 2jmwA4 SER 94 HB2 -0.07 0.12 0.15 -0.04 3.95 4.11 2jmwA4 SER 94 HB3 -0.21 -0.01 0.17 -0.04 3.93 3.84 2jmwA4 LEU 95 H -0.00 0.75 -0.04 -0.55 8.37 8.53 2jmwA4 LEU 95 HA -0.07 -0.01 0.37 -0.75 4.35 3.88 2jmwA4 LEU 95 HB2 0.21 -0.04 0.03 -0.04 1.64 1.79 2jmwA4 LEU 95 HB3 0.12 0.13 0.14 -0.04 1.64 2.00 2jmwA4 LEU 95 HG 0.17 0.04 -0.29 -0.04 1.64 1.51 2jmwA4 LEU 95 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.93 2jmwA4 LEU 95 HD23 -0.10 -0.03 -0.04 -0.04 0.89 0.68 2jmwA4 ILE 96 H 0.14 0.60 0.01 -0.55 8.25 8.46 2jmwA4 ILE 96 HA 0.39 -0.05 0.34 -0.75 4.18 4.11 2jmwA4 ILE 96 HB 0.17 0.14 0.15 -0.04 1.89 2.31 2jmwA4 ILE 96 HG12 0.28 -0.06 0.04 -0.04 1.49 1.70 2jmwA4 ILE 96 HG13 0.16 0.15 0.12 -0.04 1.21 1.61 2jmwA4 ILE 96 HG23 0.25 -0.01 -0.10 -0.04 0.93 1.02 2jmwA4 ILE 96 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.80 2jmwA4 MET 97 H 0.17 0.54 -0.26 -0.55 8.47 8.37 2jmwA4 MET 97 HA 0.12 -0.03 0.43 -0.75 4.52 4.28 2jmwA4 MET 97 HB2 0.26 0.23 0.21 -0.04 2.15 2.81 2jmwA4 MET 97 HB3 0.21 -0.05 0.00 -0.04 2.03 2.15 2jmwA4 MET 97 HG2 0.10 -0.06 0.06 -0.04 2.63 2.69 2jmwA4 MET 97 HG3 0.13 0.10 0.06 -0.04 2.56 2.80 2jmwA4 MET 97 HE3 0.06 -0.01 -0.00 -0.04 2.10 2.10 2jmwA4 PHE 98 H 0.49 0.60 0.05 -0.55 8.34 8.93 2jmwA4 PHE 98 HA -0.00 -0.03 0.39 -0.75 4.62 4.22 2jmwA4 PHE 98 HB2 0.04 0.13 0.24 -0.04 3.15 3.51 2jmwA4 PHE 98 HB3 0.00 -0.10 0.04 -0.04 3.06 2.96 2jmwA4 PHE 98 HD2 0.06 0.00 0.10 -0.04 7.28 7.41 2jmwA4 PHE 98 HE2 0.08 -0.03 -0.05 -0.04 7.38 7.34 2jmwA4 PHE 98 HZ 0.09 0.01 -0.04 -0.04 7.32 7.34 2jmwA4 ARG 99 H 0.03 0.64 -0.34 -0.55 8.46 8.23 2jmwA4 ARG 99 HA -0.40 -0.01 0.45 -0.75 4.34 3.62 2jmwA4 ARG 99 HB2 -0.44 0.20 0.14 -0.04 1.90 1.76 2jmwA4 ARG 99 HB3 -1.47 -0.03 -0.05 -0.04 1.80 0.21 2jmwA4 ARG 99 HG2 -0.36 -0.02 -0.09 -0.04 1.67 1.16 2jmwA4 ARG 99 HG3 -0.93 -0.04 -0.08 -0.04 1.67 0.59 2jmwA4 ARG 99 HD2 -1.13 -0.01 -0.04 -0.04 3.22 2.00 2jmwA4 ARG 99 HD3 -1.37 -0.05 -0.08 -0.04 3.22 1.68 2jmwA4 ARG 100 H -0.06 0.71 0.15 -0.55 8.46 8.72 2jmwA4 ARG 100 HA -0.04 -0.02 0.38 -0.75 4.34 3.91 2jmwA4 ARG 100 HB2 0.03 0.10 0.20 -0.04 1.90 2.19 2jmwA4 ARG 100 HB3 0.01 -0.03 0.04 -0.04 1.80 1.77 2jmwA4 ARG 100 HG2 0.08 -0.04 0.05 -0.04 1.67 1.72 2jmwA4 ARG 100 HG3 0.16 0.13 0.12 -0.04 1.67 2.03 2jmwA4 ARG 100 HD2 0.09 -0.04 -0.07 -0.04 3.22 3.16 2jmwA4 ARG 100 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.18 2jmwA4 GLY 101 H -0.03 0.63 -0.21 -0.55 8.43 8.28 2jmwA4 GLY 101 HA2 -0.03 0.01 0.43 -0.51 4.01 3.91 2jmwA4 GLY 101 HA3 -0.06 0.05 0.29 -0.51 4.01 3.78 2jmwA4 MET 102 H -0.08 0.43 -0.19 -0.55 8.47 8.08 2jmwA4 MET 102 HA -0.03 0.02 0.54 -0.75 4.52 4.30 2jmwA4 MET 102 HB2 -0.06 0.13 0.22 -0.04 2.15 2.40 2jmwA4 MET 102 HB3 0.09 -0.14 0.08 -0.04 2.03 2.01 2jmwA4 MET 102 HG2 -0.07 0.01 0.07 -0.04 2.63 2.61 2jmwA4 MET 102 HG3 -0.03 -0.03 0.06 -0.04 2.56 2.51 2jmwA4 MET 102 HE3 -0.11 -0.02 0.06 -0.04 2.10 1.98 2jmwA4 ASP 103 H -0.09 0.58 -0.31 -0.55 8.40 8.03 2jmwA4 ASP 103 HA -0.05 -0.07 0.31 -0.75 4.63 4.07 2jmwA4 ASP 103 HB2 -0.11 -0.03 0.10 -0.04 2.71 2.64 2jmwA4 ASP 103 HB3 -0.03 0.23 0.17 -0.04 2.70 3.02 2jmwA4 GLY 104 H 0.00 0.31 -0.29 -0.55 8.43 7.90 2jmwA4 GLY 104 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 2jmwA4 GLY 104 HA3 -0.00 0.07 0.28 -0.51 4.01 3.84 2jmwA4 LEU 105 H 0.00 0.41 -0.28 -0.55 8.37 7.95 2jmwA4 LEU 105 HA -0.05 0.05 0.44 -0.75 4.35 4.05 2jmwA4 LEU 105 HB2 -0.22 0.06 0.14 -0.04 1.64 1.59 2jmwA4 LEU 105 HB3 -0.16 -0.06 0.03 -0.04 1.64 1.41 2jmwA4 LEU 105 HG -0.05 0.00 0.10 -0.04 1.64 1.65 2jmwA4 LEU 105 HD13 -0.09 -0.03 0.06 -0.04 0.93 0.83 2jmwA4 LEU 105 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.82 2jmwA4 PHE 106 H 0.14 0.31 -0.04 -0.55 8.34 8.20 2jmwA4 PHE 106 HA -0.11 -0.03 0.27 -0.75 4.62 3.99 2jmwA4 PHE 106 HB2 -0.14 0.12 0.13 -0.04 3.15 3.22 2jmwA4 PHE 106 HB3 -0.11 -0.04 -0.05 -0.04 3.06 2.82 2jmwA4 PHE 106 HD2 -0.25 0.12 -0.17 -0.04 7.28 6.93 2jmwA4 PHE 106 HE2 -0.75 -0.04 -0.10 -0.04 7.38 6.45 2jmwA4 PHE 106 HZ -1.28 -0.06 -0.21 -0.04 7.32 5.73 2jmwA4 ASN 107 H 0.10 0.56 -0.31 -0.55 8.53 8.33 2jmwA4 ASN 107 HA 0.06 -0.04 0.34 -0.75 4.76 4.37 2jmwA4 ASN 107 HB2 0.02 0.22 0.11 -0.04 2.88 3.19 2jmwA4 ASN 107 HB3 0.02 -0.08 -0.00 -0.04 2.79 2.70 2jmwA4 ASN 107 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.01 2jmwA4 ASN 107 HD22 0.03 -0.04 -0.06 -0.04 7.74 7.63 2jmwA4 THR 108 H 0.01 0.41 -0.20 -0.55 8.28 7.95 2jmwA4 THR 108 HA 0.01 0.10 0.93 -0.75 4.39 4.67 2jmwA4 THR 108 HB 0.00 -0.05 0.02 -0.04 4.32 4.26 2jmwA4 THR 108 HG23 -0.01 0.04 0.19 -0.04 1.22 1.39 2jmwA4 SER 109 H 0.01 0.34 -0.05 -0.55 8.46 8.21 2jmwA4 SER 109 HA -0.01 -0.09 0.47 -0.75 4.49 4.10 2jmwA4 SER 109 HB2 -0.05 0.40 -0.22 -0.04 3.95 4.04 2jmwA4 SER 109 HB3 -0.07 0.02 -0.13 -0.04 3.93 3.71 2jmwA4 LYS 110 H 0.00 0.08 0.15 -0.55 8.42 8.10 2jmwA4 LYS 110 HA 0.02 0.15 0.56 -0.75 4.32 4.29 2jmwA4 LYS 110 HB2 0.01 0.02 0.15 -0.04 1.87 2.00 2jmwA4 LYS 110 HB3 0.01 -0.09 0.14 -0.04 1.79 1.82 2jmwA4 LYS 110 HG2 0.02 -0.04 -0.07 -0.04 1.46 1.34 2jmwA4 LYS 110 HG3 0.02 0.05 0.08 -0.04 1.46 1.56 2jmwA4 LYS 110 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2jmwA4 LYS 110 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2jmwA4 LYS 110 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2jmwA4 LYS 110 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 2jmwA4 SER 111 H 0.04 0.04 0.08 -0.55 8.46 8.08 2jmwA4 SER 111 HA 0.06 0.21 0.84 -0.75 4.49 4.84 2jmwA4 SER 111 HB2 0.06 0.08 0.04 -0.04 3.95 4.09 2jmwA4 SER 111 HB3 0.13 0.03 0.05 -0.04 3.93 4.10 2jmwA4 ASN 112 H 0.06 -0.01 0.21 -0.55 8.53 8.24 2jmwA4 ASN 112 HA -0.48 0.28 0.88 -0.75 4.76 4.68 2jmwA4 ASN 112 HB2 0.04 -0.02 -0.00 -0.04 2.88 2.86 2jmwA4 ASN 112 HB3 0.02 0.23 -0.12 -0.04 2.79 2.87 2jmwA4 ASN 112 HD21 0.10 0.15 -0.05 -0.04 7.03 7.19 2jmwA4 ASN 112 HD22 0.15 0.03 0.04 -0.04 7.74 7.92 2jmwA4 LYS 113 H 0.11 0.03 0.19 -0.55 8.42 8.20 2jmwA4 LYS 113 HA 0.30 0.09 0.36 -0.75 4.32 4.32 2jmwA4 LYS 113 HB2 0.11 -0.03 0.11 -0.04 1.87 2.02 2jmwA4 LYS 113 HB3 0.12 0.07 0.03 -0.04 1.79 1.96 2jmwA4 LYS 113 HG2 0.13 -0.06 0.16 -0.04 1.46 1.65 2jmwA4 LYS 113 HG3 0.09 0.07 0.07 -0.04 1.46 1.65 2jmwA4 LYS 113 HD2 0.08 0.03 0.04 -0.04 1.69 1.79 2jmwA4 LYS 113 HD3 0.14 -0.03 0.07 -0.04 1.68 1.81 2jmwA4 LYS 113 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 2jmwA4 LYS 113 HE3 0.10 0.01 0.04 -0.04 2.99 3.09 2jmwA4 HIS 114 H 0.10 0.04 -0.47 -0.55 8.41 7.54 2jmwA4 HIS 114 HA 0.03 0.07 0.40 -0.75 4.63 4.38 2jmwA4 HIS 114 HB2 -0.02 0.06 0.00 -0.04 3.26 3.26 2jmwA4 HIS 114 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.13 2jmwA4 HIS 114 HD2 -0.11 -0.00 -0.28 -0.04 6.97 6.54 2jmwA4 HIS 114 HE1 -0.17 0.23 -0.03 -0.04 7.75 7.74 2jmwA4 LEU 115 H -1.14 0.18 -0.19 -0.55 8.37 6.67 2jmwA4 LEU 115 HA -0.41 0.04 0.37 -0.75 4.35 3.60 2jmwA4 LEU 115 HB2 -1.13 0.11 0.17 -0.04 1.64 0.75 2jmwA4 LEU 115 HB3 -1.15 0.00 -0.01 -0.04 1.64 0.44 2jmwA4 LEU 115 HG -1.53 -0.05 0.04 -0.04 1.64 0.06 2jmwA4 LEU 115 HD13 -1.97 0.03 -0.09 -0.04 0.93 -1.14 2jmwA4 LEU 115 HD23 -0.35 -0.00 -0.01 -0.04 0.89 0.48 2jmwA4 TRP 116 H -0.05 0.43 -0.25 -0.55 7.97 7.55 2jmwA4 TRP 116 HA 0.07 0.04 0.37 -0.75 4.62 4.35 2jmwA4 TRP 116 HB2 0.02 0.14 0.12 -0.04 3.23 3.47 2jmwA4 TRP 116 HB3 0.04 -0.03 -0.02 -0.04 3.23 3.18 2jmwA4 TRP 116 HD1 0.06 -0.08 -0.20 -0.04 7.22 6.96 2jmwA4 TRP 116 HE1 0.12 0.02 -0.06 -0.04 10.20 10.24 2jmwA4 TRP 116 HE3 -0.00 -0.04 -0.01 -0.04 7.59 7.49 2jmwA4 TRP 116 HZ2 -0.03 0.04 -0.02 -0.04 7.44 7.39 2jmwA4 TRP 116 HZ3 -0.17 -0.01 -0.20 -0.04 7.13 6.71 2jmwA4 TRP 116 HH2 -0.45 0.01 -0.05 -0.04 7.19 6.66 2jmwA4 GLU 117 H 0.20 0.45 -0.11 -0.55 8.60 8.59 2jmwA4 GLU 117 HA 0.15 -0.06 0.39 -0.75 4.29 4.02 2jmwA4 GLU 117 HB2 0.10 0.17 0.17 -0.04 2.09 2.49 2jmwA4 GLU 117 HB3 0.09 -0.03 0.04 -0.04 1.99 2.06 2jmwA4 GLU 117 HG2 0.14 0.16 0.13 -0.04 2.34 2.73 2jmwA4 GLU 117 HG3 0.10 -0.03 0.02 -0.04 2.34 2.38 2jmwA4 GLN 118 H 0.07 0.47 -0.30 -0.55 8.47 8.16 2jmwA4 GLN 118 HA 0.07 0.00 0.37 -0.75 4.36 4.05 2jmwA4 GLN 118 HB2 -0.00 0.21 0.21 -0.04 2.15 2.52 2jmwA4 GLN 118 HB3 0.03 -0.01 -0.02 -0.04 2.02 1.98 2jmwA4 GLN 118 HG2 0.04 -0.03 0.02 -0.04 2.40 2.39 2jmwA4 GLN 118 HG3 0.07 0.04 0.02 -0.04 2.39 2.47 2jmwA4 GLN 118 HE21 0.00 0.00 -0.02 -0.04 6.97 6.92 2jmwA4 GLN 118 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2jmwA4 ILE 119 H 0.09 0.47 -0.05 -0.55 8.25 8.21 2jmwA4 ILE 119 HA 0.21 0.02 0.37 -0.75 4.18 4.02 2jmwA4 ILE 119 HB 0.23 0.06 0.15 -0.04 1.89 2.28 2jmwA4 ILE 119 HG12 0.06 0.03 -0.04 -0.04 1.49 1.50 2jmwA4 ILE 119 HG13 0.02 0.13 0.11 -0.04 1.21 1.43 2jmwA4 ILE 119 HG23 0.23 -0.03 -0.13 -0.04 0.93 0.96 2jmwA4 ILE 119 HD13 -0.22 -0.03 -0.09 -0.04 0.88 0.50 2jmwA4 SER 120 H 0.20 0.54 -0.14 -0.55 8.46 8.52 2jmwA4 SER 120 HA 0.16 -0.02 0.30 -0.75 4.49 4.17 2jmwA4 SER 120 HB2 0.18 -0.01 0.07 -0.04 3.95 4.15 2jmwA4 SER 120 HB3 0.13 0.05 0.16 -0.04 3.93 4.22 2jmwA4 SER 121 H 0.11 0.54 -0.00 -0.55 8.46 8.56 2jmwA4 SER 121 HA 0.07 -0.05 0.36 -0.75 4.49 4.12 2jmwA4 SER 121 HB2 0.07 -0.02 0.15 -0.04 3.95 4.11 2jmwA4 SER 121 HB3 0.08 0.12 0.12 -0.04 3.93 4.21 2jmwA4 LYS 122 H 0.14 0.54 -0.37 -0.55 8.42 8.17 2jmwA4 LYS 122 HA 0.13 -0.03 0.40 -0.75 4.32 4.07 2jmwA4 LYS 122 HB2 0.27 0.21 0.27 -0.04 1.87 2.57 2jmwA4 LYS 122 HB3 0.44 -0.06 0.03 -0.04 1.79 2.15 2jmwA4 LYS 122 HG2 0.08 -0.05 0.02 -0.04 1.46 1.47 2jmwA4 LYS 122 HG3 0.09 0.07 0.01 -0.04 1.46 1.59 2jmwA4 LYS 122 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 2jmwA4 LYS 122 HD3 0.08 -0.01 -0.05 -0.04 1.68 1.66 2jmwA4 LYS 122 HE2 -0.26 -0.00 -0.01 -0.04 2.99 2.68 2jmwA4 LYS 122 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.84 2jmwA4 MET 123 H 0.21 0.65 0.14 -0.55 8.47 8.92 2jmwA4 MET 123 HA 0.03 -0.08 0.37 -0.75 4.52 4.09 2jmwA4 MET 123 HB2 0.09 0.13 0.24 -0.04 2.15 2.57 2jmwA4 MET 123 HB3 0.08 0.08 0.09 -0.04 2.03 2.24 2jmwA4 MET 123 HG2 -0.20 0.04 0.08 -0.04 2.63 2.50 2jmwA4 MET 123 HG3 0.04 -0.08 -0.03 -0.04 2.56 2.44 2jmwA4 MET 123 HE3 0.05 -0.02 -0.05 -0.04 2.10 2.04 2jmwA4 ARG 124 H 0.08 0.42 -0.16 -0.55 8.46 8.25 2jmwA4 ARG 124 HA 0.03 -0.09 -0.23 -0.75 4.34 3.29 2jmwA4 ARG 124 HB2 0.04 -0.07 0.13 -0.04 1.90 1.96 2jmwA4 ARG 124 HB3 0.05 0.18 0.13 -0.04 1.80 2.11 2jmwA4 ARG 124 HG2 0.01 0.06 -0.28 -0.04 1.67 1.41 2jmwA4 ARG 124 HG3 0.01 -0.12 -0.03 -0.04 1.67 1.50 2jmwA4 ARG 124 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 2jmwA4 ARG 124 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2jmwA4 GLU 125 H 0.06 0.52 -0.04 -0.55 8.60 8.59 2jmwA4 GLU 125 HA 0.01 -0.05 0.36 -0.75 4.29 3.86 2jmwA4 GLU 125 HB2 0.07 0.15 0.23 -0.04 2.09 2.49 2jmwA4 GLU 125 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 2jmwA4 GLU 125 HG2 0.04 0.14 0.11 -0.04 2.34 2.59 2jmwA4 GLU 125 HG3 0.03 -0.08 0.02 -0.04 2.34 2.28 2jmwA4 LYS 126 H 0.08 0.66 -0.18 -0.55 8.42 8.42 2jmwA4 LYS 126 HA 0.03 -0.03 0.40 -0.75 4.32 3.97 2jmwA4 LYS 126 HB2 0.07 0.04 0.15 -0.04 1.87 2.08 2jmwA4 LYS 126 HB3 0.11 -0.08 0.04 -0.04 1.79 1.82 2jmwA4 LYS 126 HG2 0.21 0.22 -0.10 -0.04 1.46 1.75 2jmwA4 LYS 126 HG3 0.53 -0.10 -0.15 -0.04 1.46 1.69 2jmwA4 LYS 126 HD2 0.35 -0.04 -0.03 -0.04 1.69 1.93 2jmwA4 LYS 126 HD3 0.13 0.01 0.00 -0.04 1.68 1.79 2jmwA4 LYS 126 HE2 0.12 0.04 -0.05 -0.04 2.99 3.05 2jmwA4 LYS 126 HE3 0.08 -0.04 -0.05 -0.04 2.99 2.95 2jmwA4 GLY 127 H -0.07 0.58 -0.14 -0.55 8.43 8.25 2jmwA4 GLY 127 HA2 -0.16 0.05 0.29 -0.51 4.01 3.68 2jmwA4 GLY 127 HA3 -0.38 0.03 0.57 -0.51 4.01 3.72 2jmwA4 PHE 128 H -0.15 0.30 0.05 -0.55 8.34 7.99 2jmwA4 PHE 128 HA -0.08 0.12 0.79 -0.75 4.62 4.69 2jmwA4 PHE 128 HB2 -0.10 -0.00 0.08 -0.04 3.15 3.09 2jmwA4 PHE 128 HB3 -0.14 -0.06 -0.06 -0.04 3.06 2.76 2jmwA4 PHE 128 HD2 -0.10 0.03 -0.04 -0.04 7.28 7.13 2jmwA4 PHE 128 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.24 2jmwA4 PHE 128 HZ -0.00 -0.00 -0.12 -0.04 7.32 7.15 2jmwA4 ASP 129 H 0.02 0.24 0.08 -0.55 8.40 8.20 2jmwA4 ASP 129 HA 0.02 0.07 0.63 -0.75 4.63 4.59 2jmwA4 ASP 129 HB2 -0.01 0.10 0.06 -0.04 2.71 2.82 2jmwA4 ASP 129 HB3 -0.02 -0.03 0.17 -0.04 2.70 2.77 2jmwA4 ARG 130 H 0.03 0.32 0.22 -0.55 8.46 8.47 2jmwA4 ARG 130 HA -0.06 0.14 0.78 -0.75 4.34 4.45 2jmwA4 ARG 130 HB2 0.07 0.06 -0.07 -0.04 1.90 1.91 2jmwA4 ARG 130 HB3 0.08 -0.07 0.02 -0.04 1.80 1.80 2jmwA4 ARG 130 HG2 -0.25 0.05 -0.79 -0.04 1.67 0.64 2jmwA4 ARG 130 HG3 -0.58 -0.04 -0.19 -0.04 1.67 0.82 2jmwA4 ARG 130 HD2 -1.31 -0.05 -0.04 -0.04 3.22 1.77 2jmwA4 ARG 130 HD3 -0.54 -0.09 0.01 -0.04 3.22 2.55 2jmwA4 SER 131 H 0.06 0.09 0.13 -0.55 8.46 8.20 2jmwA4 SER 131 HA 0.06 0.24 0.59 -0.75 4.49 4.62 2jmwA4 SER 131 HB2 0.07 -0.02 0.16 -0.04 3.95 4.12 2jmwA4 SER 131 HB3 0.05 -0.17 0.11 -0.04 3.93 3.87 2jmwA4 PRO 132 HA 0.12 0.16 0.42 -0.51 4.44 4.64 2jmwA4 PRO 132 HB2 0.05 0.04 -0.05 -0.04 2.28 2.28 2jmwA4 PRO 132 HB3 0.10 0.10 0.08 -0.04 2.02 2.27 2jmwA4 PRO 132 HG2 0.03 -0.03 0.12 -0.04 2.03 2.11 2jmwA4 PRO 132 HG3 0.05 0.13 0.10 -0.04 2.03 2.27 2jmwA4 PRO 132 HD2 0.04 0.07 0.26 -0.04 3.68 4.01 2jmwA4 PRO 132 HD3 0.06 0.26 0.22 -0.04 3.65 4.15 2jmwA4 THR 133 H 0.01 0.17 -0.05 -0.55 8.28 7.86 2jmwA4 THR 133 HA -0.16 0.13 0.47 -0.75 4.39 4.08 2jmwA4 THR 133 HB -0.05 0.06 -0.03 -0.04 4.32 4.25 2jmwA4 THR 133 HG23 -0.04 0.03 0.02 -0.04 1.22 1.19 2jmwA4 MET 134 H 0.06 0.06 -0.25 -0.55 8.47 7.80 2jmwA4 MET 134 HA 0.08 0.07 0.32 -0.75 4.52 4.24 2jmwA4 MET 134 HB2 0.34 0.13 0.04 -0.04 2.15 2.62 2jmwA4 MET 134 HB3 0.59 0.05 -0.01 -0.04 2.03 2.62 2jmwA4 MET 134 HG2 0.11 -0.11 0.07 -0.04 2.63 2.65 2jmwA4 MET 134 HG3 0.15 0.03 0.07 -0.04 2.56 2.77 2jmwA4 MET 134 HE3 0.29 0.02 -0.00 -0.04 2.10 2.37 2jmwA4 CYS 135 H 0.10 0.27 -0.47 -0.55 8.50 7.85 2jmwA4 CYS 135 HA -0.12 0.04 0.40 -0.75 4.58 4.16 2jmwA4 CYS 135 HB2 0.15 0.12 0.06 -0.04 2.97 3.26 2jmwA4 CYS 135 HB3 0.27 0.00 -0.04 -0.04 2.97 3.16 2jmwA4 THR 136 H -0.38 0.33 -0.18 -0.55 8.28 7.51 2jmwA4 THR 136 HA -1.81 0.03 0.38 -0.75 4.39 2.23 2jmwA4 THR 136 HB -0.48 0.05 0.20 -0.04 4.32 4.04 2jmwA4 THR 136 HG23 -0.61 -0.01 -0.08 -0.04 1.22 0.48 2jmwA4 ASP 137 H -0.22 0.64 -0.11 -0.55 8.40 8.16 2jmwA4 ASP 137 HA -0.11 0.06 0.43 -0.75 4.63 4.25 2jmwA4 ASP 137 HB2 -0.10 0.03 0.07 -0.04 2.71 2.67 2jmwA4 ASP 137 HB3 -0.09 0.02 0.04 -0.04 2.70 2.62 2jmwA4 LYS 138 H -0.19 0.52 -0.10 -0.55 8.42 8.11 2jmwA4 LYS 138 HA -0.24 -0.02 0.35 -0.75 4.32 3.66 2jmwA4 LYS 138 HB2 -0.70 0.00 0.12 -0.04 1.87 1.25 2jmwA4 LYS 138 HB3 -0.48 0.05 0.18 -0.04 1.79 1.50 2jmwA4 LYS 138 HG2 -1.21 -0.04 -0.07 -0.04 1.46 0.11 2jmwA4 LYS 138 HG3 -0.36 0.03 -0.30 -0.04 1.46 0.79 2jmwA4 LYS 138 HD2 -0.32 -0.01 0.03 -0.04 1.69 1.35 2jmwA4 LYS 138 HD3 -0.58 -0.02 0.00 -0.04 1.68 1.05 2jmwA4 LYS 138 HE2 -0.61 -0.02 -0.07 -0.04 2.99 2.25 2jmwA4 LYS 138 HE3 -0.25 0.05 -0.04 -0.04 2.99 2.70 2jmwA4 TRP 139 H 0.07 0.68 -0.19 -0.55 7.97 7.98 2jmwA4 TRP 139 HA -0.03 -0.02 0.36 -0.75 4.62 4.19 2jmwA4 TRP 139 HB2 0.22 0.00 0.08 -0.04 3.23 3.49 2jmwA4 TRP 139 HB3 0.15 0.12 0.14 -0.04 3.23 3.60 2jmwA4 TRP 139 HD1 0.30 0.02 -0.10 -0.04 7.22 7.40 2jmwA4 TRP 139 HE1 -0.04 0.02 -0.08 -0.04 10.20 10.06 2jmwA4 TRP 139 HE3 0.05 -0.03 -0.01 -0.04 7.59 7.56 2jmwA4 TRP 139 HZ2 -0.13 0.03 -0.07 -0.04 7.44 7.23 2jmwA4 TRP 139 HZ3 0.02 0.00 0.04 -0.04 7.13 7.15 2jmwA4 TRP 139 HH2 -0.11 0.03 -0.03 -0.04 7.19 7.04 2jmwA4 ARG 140 H 0.13 0.49 -0.14 -0.55 8.46 8.38 2jmwA4 ARG 140 HA -0.08 -0.01 0.36 -0.75 4.34 3.85 2jmwA4 ARG 140 HB2 -0.03 0.20 0.23 -0.04 1.90 2.25 2jmwA4 ARG 140 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.67 2jmwA4 ARG 140 HG2 0.08 -0.04 0.06 -0.04 1.67 1.73 2jmwA4 ARG 140 HG3 0.13 0.09 0.11 -0.04 1.67 1.96 2jmwA4 ARG 140 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.12 2jmwA4 ARG 140 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 2jmwA4 ASN 141 H -0.12 0.48 -0.31 -0.55 8.53 8.04 2jmwA4 ASN 141 HA -0.12 -0.01 0.41 -0.75 4.76 4.28 2jmwA4 ASN 141 HB2 -0.12 0.02 0.12 -0.04 2.88 2.85 2jmwA4 ASN 141 HB3 -0.17 0.12 0.11 -0.04 2.79 2.82 2jmwA4 ASN 141 HD21 -0.12 -0.02 0.00 -0.04 7.03 6.85 2jmwA4 ASN 141 HD22 -0.09 -0.02 -0.01 -0.04 7.74 7.57 2jmwA4 LEU 142 H -0.25 0.50 -0.10 -0.55 8.37 7.98 2jmwA4 LEU 142 HA -0.34 -0.00 0.42 -0.75 4.35 3.67 2jmwA4 LEU 142 HB2 -0.53 0.20 0.23 -0.04 1.64 1.49 2jmwA4 LEU 142 HB3 -0.11 -0.04 0.03 -0.04 1.64 1.48 2jmwA4 LEU 142 HG -0.18 0.11 0.05 -0.04 1.64 1.58 2jmwA4 LEU 142 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 2jmwA4 LEU 142 HD23 -0.17 -0.02 0.01 -0.04 0.89 0.67 2jmwA4 LEU 143 H -0.46 0.52 -0.12 -0.55 8.37 7.77 2jmwA4 LEU 143 HA -0.09 0.02 0.40 -0.75 4.35 3.93 2jmwA4 LEU 143 HB2 -0.19 0.15 0.11 -0.04 1.64 1.67 2jmwA4 LEU 143 HB3 -0.14 -0.03 0.05 -0.04 1.64 1.48 2jmwA4 LEU 143 HG -1.04 0.17 -0.04 -0.04 1.64 0.69 2jmwA4 LEU 143 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 2jmwA4 LEU 143 HD23 -0.66 -0.01 -0.03 -0.04 0.89 0.15 2jmwA4 LYS 144 H -0.16 0.44 -0.25 -0.55 8.42 7.89 2jmwA4 LYS 144 HA -0.07 0.02 0.44 -0.75 4.32 3.95 2jmwA4 LYS 144 HB2 -0.11 0.19 0.22 -0.04 1.87 2.13 2jmwA4 LYS 144 HB3 -0.08 -0.03 -0.01 -0.04 1.79 1.62 2jmwA4 LYS 144 HG2 -0.07 0.02 0.03 -0.04 1.46 1.40 2jmwA4 LYS 144 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.32 2jmwA4 LYS 144 HD2 -0.05 -0.00 0.05 -0.04 1.69 1.65 2jmwA4 LYS 144 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.59 2jmwA4 LYS 144 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.90 2jmwA4 LYS 144 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.90 2jmwA4 GLU 145 H -0.19 0.48 -0.09 -0.55 8.60 8.26 2jmwA4 GLU 145 HA -0.13 0.04 0.39 -0.75 4.29 3.84 2jmwA4 GLU 145 HB2 -0.23 -0.03 0.04 -0.04 2.09 1.83 2jmwA4 GLU 145 HB3 -0.21 -0.02 0.09 -0.04 1.99 1.81 2jmwA4 GLU 145 HG2 -0.48 0.05 0.22 -0.04 2.34 2.09 2jmwA4 GLU 145 HG3 -0.76 0.08 -0.25 -0.04 2.34 1.37 2jmwA4 PHE 146 H -0.13 0.41 -0.30 -0.55 8.34 7.77 2jmwA4 PHE 146 HA -0.09 0.05 0.48 -0.75 4.62 4.31 2jmwA4 PHE 146 HB2 -0.19 0.04 0.20 -0.04 3.15 3.15 2jmwA4 PHE 146 HB3 -0.12 -0.03 -0.02 -0.04 3.06 2.85 2jmwA4 PHE 146 HD2 -0.23 -0.02 -0.20 -0.04 7.28 6.79 2jmwA4 PHE 146 HE2 -0.15 -0.04 -0.03 -0.04 7.38 7.12 2jmwA4 PHE 146 HZ -0.05 -0.03 -0.02 -0.04 7.32 7.18 2jmwA4 LYS 147 H 0.03 0.63 -0.04 -0.55 8.42 8.49 2jmwA4 LYS 147 HA 0.02 0.01 0.42 -0.75 4.32 4.00 2jmwA4 LYS 147 HB2 -0.02 0.08 0.21 -0.04 1.87 2.10 2jmwA4 LYS 147 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 2jmwA4 LYS 147 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 2jmwA4 LYS 147 HG3 -0.01 0.15 0.14 -0.04 1.46 1.71 2jmwA4 LYS 147 HD2 -0.03 0.00 -0.09 -0.04 1.69 1.53 2jmwA4 LYS 147 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 2jmwA4 LYS 147 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.86 2jmwA4 LYS 147 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2jmwA4 LYS 148 H -0.02 0.39 -0.20 -0.55 8.42 8.03 2jmwA4 LYS 148 HA -0.01 0.12 0.61 -0.75 4.32 4.29 2jmwA4 LYS 148 HB2 -0.04 0.11 0.10 -0.04 1.87 2.01 2jmwA4 LYS 148 HB3 -0.03 -0.06 0.18 -0.04 1.79 1.83 2jmwA4 LYS 148 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.41 2jmwA4 LYS 148 HG3 -0.02 -0.03 -0.06 -0.04 1.46 1.31 2jmwA4 LYS 148 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 2jmwA4 LYS 148 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 2jmwA4 LYS 148 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2jmwA4 LYS 148 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 2jmwA4 ALA 149 H 0.00 0.35 -1.00 -0.55 8.40 7.21 2jmwA4 ALA 149 HA -0.04 -0.02 0.52 -0.75 4.34 4.04 2jmwA4 ALA 149 HB3 0.02 -0.01 0.20 -0.04 1.41 1.58 2jmwA4 LYS 150 H -0.02 0.12 0.27 -0.55 8.42 8.23 2jmwA4 LYS 150 HA 0.04 0.20 0.82 -0.75 4.32 4.62 2jmwA4 LYS 150 HB2 0.09 -0.11 0.11 -0.04 1.87 1.91 2jmwA4 LYS 150 HB3 0.02 0.10 0.00 -0.04 1.79 1.87 2jmwA4 LYS 150 HG2 -0.01 0.03 0.04 -0.04 1.46 1.47 2jmwA4 LYS 150 HG3 0.05 -0.03 -0.41 -0.04 1.46 1.03 2jmwA4 LYS 150 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.57 2jmwA4 LYS 150 HD3 -0.06 0.04 -0.00 -0.04 1.68 1.62 2jmwA4 LYS 150 HE2 -0.25 -0.01 -0.07 -0.04 2.99 2.61 2jmwA4 LYS 150 HE3 -0.23 0.01 -0.10 -0.04 2.99 2.64 2jmwA4 HIS 151 H 0.31 0.13 0.09 -0.55 8.41 8.39 2jmwA4 HIS 151 HA 0.04 0.14 0.59 -0.75 4.63 4.64 2jmwA4 HIS 151 HB2 0.03 -0.02 0.24 -0.04 3.26 3.47 2jmwA4 HIS 151 HB3 0.03 0.01 0.08 -0.04 3.20 3.27 2jmwA4 HIS 151 HD2 0.02 -0.01 0.00 -0.04 6.97 6.93 2jmwA4 HIS 151 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 2jmwA4 HIS 152 H 0.09 0.48 0.20 -0.55 8.41 8.64 2jmwA4 HIS 152 HA 0.03 0.13 0.86 -0.75 4.63 4.88 2jmwA4 HIS 152 HB2 0.01 -0.04 -0.27 -0.04 3.26 2.92 2jmwA4 HIS 152 HB3 -0.01 0.02 -0.05 -0.04 3.20 3.11 2jmwA4 HIS 152 HD2 0.01 0.05 0.09 -0.04 6.97 7.08 2jmwA4 HIS 152 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.62 2jmwA4 ASP 153 H -0.40 0.23 0.17 -0.55 8.40 7.85 2jmwA4 ASP 153 HA -0.10 0.20 0.80 -0.75 4.63 4.78 2jmwA4 ASP 153 HB2 -0.05 0.01 -0.22 -0.04 2.71 2.41 2jmwA4 ASP 153 HB3 -0.08 -0.03 -0.06 -0.04 2.70 2.49 2jmwA4 ARG 154 H -0.08 0.30 0.15 -0.55 8.46 8.27 2jmwA4 ARG 154 HA -0.10 0.10 0.70 -0.75 4.34 4.29 2jmwA4 ARG 154 HB2 -0.06 0.03 -0.02 -0.04 1.90 1.81 2jmwA4 ARG 154 HB3 -0.04 -0.02 -0.06 -0.04 1.80 1.64 2jmwA4 ARG 154 HG2 -0.12 0.04 0.10 -0.04 1.67 1.65 2jmwA4 ARG 154 HG3 -0.26 -0.01 -0.41 -0.04 1.67 0.96 2jmwA4 ARG 154 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2jmwA4 ARG 154 HD3 0.07 0.00 -0.04 -0.04 3.22 3.21 2jmwA4 GLY 155 H -0.04 0.21 0.08 -0.55 8.43 8.13 2jmwA4 GLY 155 HA2 -0.02 0.17 1.01 -0.51 4.01 4.66 2jmwA4 GLY 155 HA3 -0.02 0.04 0.33 -0.51 4.01 3.84 2jmwA4 ASN 156 H -0.01 0.21 0.12 -0.55 8.53 8.31 2jmwA4 ASN 156 HA -0.01 0.15 0.70 -0.75 4.76 4.85 2jmwA4 ASN 156 HB2 -0.01 0.00 0.04 -0.04 2.88 2.88 2jmwA4 ASN 156 HB3 -0.00 0.04 0.14 -0.04 2.79 2.93 2jmwA4 ASN 156 HD21 0.00 0.07 -0.06 -0.04 7.03 7.00 2jmwA4 ASN 156 HD22 0.00 -0.05 -0.06 -0.04 7.74 7.59 2jmwA4 GLY 157 H -0.00 0.04 0.11 -0.55 8.43 8.03 2jmwA4 GLY 157 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 2jmwA4 GLY 157 HA3 0.00 0.26 0.86 -0.51 4.01 4.62 2jmwA4 SER 158 H 0.01 0.21 0.03 -0.55 8.46 8.15 2jmwA4 SER 158 HA 0.01 0.14 0.95 -0.75 4.49 4.84 2jmwA4 SER 158 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 2jmwA4 SER 158 HB3 0.01 -0.01 0.16 -0.04 3.93 4.06 2jmwA4 ALA 159 H 0.01 0.17 -0.06 -0.55 8.40 7.97 2jmwA4 ALA 159 HA 0.01 0.08 0.39 -0.75 4.34 4.07 2jmwA4 ALA 159 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2jmwA4 LYS 160 H 0.02 -0.01 -0.04 -0.55 8.42 7.83 2jmwA4 LYS 160 HA 0.03 0.05 0.41 -0.75 4.32 4.05 2jmwA4 LYS 160 HB2 0.02 0.06 -0.03 -0.04 1.87 1.87 2jmwA4 LYS 160 HB3 0.02 -0.01 0.08 -0.04 1.79 1.83 2jmwA4 LYS 160 HG2 0.02 -0.05 0.05 -0.04 1.46 1.43 2jmwA4 LYS 160 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 2jmwA4 LYS 160 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2jmwA4 LYS 160 HD3 0.02 0.04 -0.09 -0.04 1.68 1.61 2jmwA4 LYS 160 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2jmwA4 LYS 160 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 2jmwA4 MET 161 H 0.04 0.19 0.20 -0.55 8.47 8.36 2jmwA4 MET 161 HA 0.05 0.12 0.88 -0.75 4.52 4.82 2jmwA4 MET 161 HB2 0.05 0.14 -0.07 -0.04 2.15 2.23 2jmwA4 MET 161 HB3 0.08 0.03 0.07 -0.04 2.03 2.17 2jmwA4 MET 161 HG2 0.16 0.06 -0.22 -0.04 2.63 2.59 2jmwA4 MET 161 HG3 0.08 -0.11 0.10 -0.04 2.56 2.59 2jmwA4 MET 161 HE3 0.14 0.01 -0.05 -0.04 2.10 2.15 2jmwA4 SER 162 H 0.08 0.11 0.13 -0.55 8.46 8.23 2jmwA4 SER 162 HA 0.05 0.11 0.48 -0.75 4.49 4.38 2jmwA4 SER 162 HB2 0.06 -0.01 0.11 -0.04 3.95 4.07 2jmwA4 SER 162 HB3 0.09 -0.03 0.08 -0.04 3.93 4.03 2jmwA4 TYR 163 H 0.20 -0.03 0.02 -0.55 8.29 7.93 2jmwA4 TYR 163 HA 0.06 -0.00 0.34 -0.75 4.56 4.20 2jmwA4 TYR 163 HB2 0.03 -0.03 0.11 -0.04 3.06 3.12 2jmwA4 TYR 163 HB3 0.03 0.01 -0.00 -0.04 2.98 2.97 2jmwA4 TYR 163 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.99 2jmwA4 TYR 163 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.71 2jmwA4 TYR 164 H -0.40 0.15 0.19 -0.55 8.29 7.68 2jmwA4 TYR 164 HA -0.09 0.13 0.78 -0.75 4.56 4.64 2jmwA4 TYR 164 HB2 -0.05 0.14 -0.01 -0.04 3.06 3.09 2jmwA4 TYR 164 HB3 -0.11 -0.01 0.03 -0.04 2.98 2.85 2jmwA4 TYR 164 HD2 -0.06 0.02 0.03 -0.04 7.15 7.10 2jmwA4 TYR 164 HE2 -0.03 -0.01 0.03 -0.04 6.85 6.80 2jmwA4 LYS 165 H -0.93 0.13 0.12 -0.55 8.42 7.19 2jmwA4 LYS 165 HA -0.38 -0.03 0.35 -0.75 4.32 3.50 2jmwA4 LYS 165 HB2 -1.35 0.02 0.14 -0.04 1.87 0.64 2jmwA4 LYS 165 HB3 -0.40 0.01 0.01 -0.04 1.79 1.36 2jmwA4 LYS 165 HG2 -0.21 0.01 0.08 -0.04 1.46 1.29 2jmwA4 LYS 165 HG3 -0.30 0.01 0.12 -0.04 1.46 1.24 2jmwA4 LYS 165 HD2 -0.12 0.01 0.03 -0.04 1.69 1.56 2jmwA4 LYS 165 HD3 -0.10 0.00 0.02 -0.04 1.68 1.56 2jmwA4 LYS 165 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 2jmwA4 LYS 165 HE3 0.06 0.01 0.04 -0.04 2.99 3.05 2jmwA4 GLU 166 H -0.24 0.07 0.12 -0.55 8.60 8.00 2jmwA4 GLU 166 HA -0.19 0.12 0.23 -0.75 4.29 3.69 2jmwA4 GLU 166 HB2 -0.06 0.02 0.09 -0.04 2.09 2.11 2jmwA4 GLU 166 HB3 -0.08 0.00 0.12 -0.04 1.99 2.00 2jmwA4 GLU 166 HG2 -0.10 -0.06 0.01 -0.04 2.34 2.15 2jmwA4 GLU 166 HG3 -0.06 0.03 0.02 -0.04 2.34 2.29