============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 4 1.040 13.229 8.845 49.272 -99.200 -91.000 TRP6 4 1.020 13.620 10.933 50.328 -99.200 -91.000 TYR 10 0.840 3.016 16.638 51.565 -99.200 -91.000 PHE 28 1.000 16.764 7.935 61.591 -99.200 -91.000 TRP 29 1.040 17.279 7.758 72.081 -99.200 -91.000 TRP6 29 1.020 19.188 9.126 72.335 -99.200 -91.000 TYR 33 0.840 16.979 10.051 80.557 -99.200 -91.000 TYR 34 0.840 15.631 10.858 75.965 -99.200 -91.000 PHE 36 1.000 12.150 7.718 73.052 -99.200 -91.000 HIS 38 0.900 10.855 7.217 69.158 -99.200 -91.000 TYR 39 0.840 16.119 2.864 61.243 -99.200 -91.000 HIS 42 0.900 10.765 11.590 57.005 -99.200 -91.000 TYR 44 0.840 17.389 10.870 47.606 -99.200 -91.000 PHE 52 1.000 31.214 7.580 53.166 -99.200 -91.000 PHE 54 1.000 26.673 13.194 51.991 -99.200 -91.000 PHE 62 1.000 17.296 23.188 61.955 -99.200 -91.000 TYR 66 0.840 13.319 17.302 72.152 -99.200 -91.000 PHE 72 1.000 20.664 7.308 59.574 -99.200 -91.000 TRP 80 1.040 20.780 4.179 64.011 -99.200 -91.000 TRP6 80 1.020 20.723 6.200 65.243 -99.200 -91.000 PHE 87 1.000 15.320 26.189 66.992 -99.200 -91.000 TRP 105 1.040 22.160 12.994 73.274 -99.200 -91.000 TRP6 105 1.020 21.506 15.103 72.447 -99.200 -91.000 PHE 110 1.000 25.452 26.174 63.793 -99.200 -91.000 PHE 117 1.000 23.587 22.822 59.492 -99.200 -91.000 TRP 118 1.040 28.646 24.458 53.319 -99.200 -91.000 TRP6 118 1.020 28.355 26.735 53.899 -99.200 -91.000 TYR 131 0.840 30.451 23.012 63.681 -99.200 -91.000 TRP 138 1.040 35.179 22.586 56.049 -99.200 -91.000 TRP6 138 1.020 32.968 22.023 55.435 -99.200 -91.000 TRP 146 1.040 30.390 1.459 59.863 -99.200 -91.000 TRP6 146 1.020 28.566 2.957 60.027 -99.200 -91.000 PHE 153 1.000 20.885 4.969 52.550 -99.200 -91.000 PHE 169 1.000 19.185 17.910 53.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mepA1 GLN 12 HA -0.07 -0.09 0.22 -0.75 4.36 3.67 3mepA1 GLN 12 HB2 -0.02 -0.03 0.00 -0.04 2.15 2.06 3mepA1 GLN 12 HB3 -0.02 0.06 -0.01 -0.04 2.02 2.01 3mepA1 GLN 12 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 3mepA1 GLN 12 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.36 3mepA1 GLN 12 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.94 3mepA1 GLN 12 HE22 -0.00 0.01 0.03 -0.04 7.69 7.68 3mepA1 ASN 13 H -0.11 0.01 0.10 -0.55 8.53 7.99 3mepA1 ASN 13 HA -0.34 0.28 0.63 -0.75 4.76 4.58 3mepA1 ASN 13 HB2 -0.18 -0.08 0.07 -0.04 2.88 2.65 3mepA1 ASN 13 HB3 -0.99 0.02 0.05 -0.04 2.79 1.84 3mepA1 ASN 13 HD21 -0.07 -0.00 -0.02 -0.04 7.03 6.90 3mepA1 ASN 13 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 3mepA1 THR 14 H -0.36 0.74 0.46 -0.55 8.28 8.58 3mepA1 THR 14 HA -0.04 0.08 0.74 -0.75 4.39 4.42 3mepA1 THR 14 HB 0.04 0.09 -0.15 -0.04 4.32 4.26 3mepA1 THR 14 HG23 0.21 0.01 -0.09 -0.04 1.22 1.31 3mepA1 TRP 15 H 0.30 0.10 0.15 -0.55 7.97 7.98 3mepA1 TRP 15 HA 0.14 0.38 1.06 -0.75 4.62 5.45 3mepA1 TRP 15 HB2 0.06 -0.09 -0.01 -0.04 3.23 3.15 3mepA1 TRP 15 HB3 0.06 0.05 -0.22 -0.04 3.23 3.08 3mepA1 TRP 15 HD1 0.12 -0.03 -0.02 -0.04 7.22 7.25 3mepA1 TRP 15 HE1 0.04 -0.01 -0.09 -0.04 10.20 10.11 3mepA1 TRP 15 HE3 0.13 0.16 -0.25 -0.04 7.59 7.58 3mepA1 TRP 15 HZ2 -0.22 -0.05 -0.13 -0.04 7.44 7.00 3mepA1 TRP 15 HZ3 0.08 0.03 -0.23 -0.04 7.13 6.96 3mepA1 TRP 15 HH2 -0.09 0.01 -0.09 -0.04 7.19 6.98 3mepA1 ILE 16 H 0.29 0.67 0.17 -0.55 8.25 8.83 3mepA1 ILE 16 HA -0.03 0.07 0.67 -0.75 4.18 4.14 3mepA1 ILE 16 HB -0.16 0.01 0.06 -0.04 1.89 1.75 3mepA1 ILE 16 HG12 -0.44 0.00 -0.14 -0.04 1.49 0.88 3mepA1 ILE 16 HG13 -0.82 0.01 -0.36 -0.04 1.21 -0.01 3mepA1 ILE 16 HG23 -0.11 0.02 -0.21 -0.04 0.93 0.58 3mepA1 ILE 16 HD13 -0.52 -0.01 -0.23 -0.04 0.88 0.08 3mepA1 ASN 17 H 0.05 0.09 -0.00 -0.55 8.53 8.11 3mepA1 ASN 17 HA -0.01 -0.03 0.29 -0.75 4.76 4.27 3mepA1 ASN 17 HB2 -0.08 0.44 -0.01 -0.04 2.88 3.19 3mepA1 ASN 17 HB3 -0.07 0.00 -0.01 -0.04 2.79 2.67 3mepA1 ASN 17 HD21 -0.22 0.30 -0.20 -0.04 7.03 6.87 3mepA1 ASN 17 HD22 -0.47 0.34 -0.48 -0.04 7.74 7.09 3mepA1 ARG 18 H -0.04 -0.01 -0.10 -0.55 8.46 7.76 3mepA1 ARG 18 HA -0.73 0.10 0.31 -0.75 4.34 3.26 3mepA1 ARG 18 HB2 -0.26 -0.09 0.01 -0.04 1.90 1.52 3mepA1 ARG 18 HB3 -0.30 -0.05 0.03 -0.04 1.80 1.45 3mepA1 ARG 18 HG2 -0.82 0.27 -0.20 -0.04 1.67 0.88 3mepA1 ARG 18 HG3 -2.43 -0.02 -0.04 -0.04 1.67 -0.87 3mepA1 ARG 18 HD2 -0.27 0.01 -0.06 -0.04 3.22 2.85 3mepA1 ARG 18 HD3 -0.11 -0.07 -0.03 -0.04 3.22 2.97 3mepA1 PRO 19 HA -0.54 0.03 0.51 -0.51 4.44 3.93 3mepA1 PRO 19 HB2 -0.56 0.16 0.11 -0.04 2.28 1.95 3mepA1 PRO 19 HB3 -1.37 0.01 0.10 -0.04 2.02 0.72 3mepA1 PRO 19 HG2 -0.76 -0.00 -0.17 -0.04 2.03 1.06 3mepA1 PRO 19 HG3 -0.63 -0.01 0.04 -0.04 2.03 1.39 3mepA1 PRO 19 HD2 -2.25 -0.00 0.13 -0.04 3.68 1.51 3mepA1 PRO 19 HD3 -0.84 0.21 0.16 -0.04 3.65 3.14 3mepA1 GLU 20 H -0.39 0.08 0.15 -0.55 8.60 7.90 3mepA1 GLU 20 HA -0.39 0.08 0.42 -0.75 4.29 3.65 3mepA1 GLU 20 HB2 -0.39 -0.00 0.13 -0.04 2.09 1.79 3mepA1 GLU 20 HB3 -0.61 -0.03 0.14 -0.04 1.99 1.45 3mepA1 GLU 20 HG2 -1.93 0.00 -0.20 -0.04 2.34 0.17 3mepA1 GLU 20 HG3 -0.56 0.01 0.03 -0.04 2.34 1.78 3mepA1 TYR 21 H -0.30 0.16 -0.01 -0.55 8.29 7.58 3mepA1 TYR 21 HA -0.12 0.21 0.96 -0.75 4.56 4.85 3mepA1 TYR 21 HB2 -0.10 -0.02 0.04 -0.04 3.06 2.93 3mepA1 TYR 21 HB3 -0.08 0.01 0.01 -0.04 2.98 2.88 3mepA1 TYR 21 HD2 -0.08 0.05 -0.03 -0.04 7.15 7.04 3mepA1 TYR 21 HE2 -0.06 -0.00 -0.04 -0.04 6.85 6.71 3mepA1 SER 22 H 0.04 0.31 0.21 -0.55 8.46 8.47 3mepA1 SER 22 HA 0.04 0.08 0.41 -0.75 4.49 4.27 3mepA1 SER 22 HB2 0.20 0.09 0.22 -0.04 3.95 4.42 3mepA1 SER 22 HB3 -0.18 0.13 -0.09 -0.04 3.93 3.74 3mepA1 GLU 23 H 0.09 0.60 0.35 -0.55 8.60 9.09 3mepA1 GLU 23 HA 0.03 0.13 0.74 -0.75 4.29 4.44 3mepA1 GLU 23 HB2 0.02 -0.10 0.08 -0.04 2.09 2.05 3mepA1 GLU 23 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 3mepA1 GLU 23 HG2 0.01 0.09 -0.00 -0.04 2.34 2.40 3mepA1 GLU 23 HG3 0.01 -0.05 -0.46 -0.04 2.34 1.80 3mepA1 VAL 24 H 0.01 0.22 0.09 -0.55 8.24 8.01 3mepA1 VAL 24 HA -0.11 0.21 1.09 -0.75 4.13 4.57 3mepA1 VAL 24 HB -0.04 -0.03 0.15 -0.04 2.12 2.16 3mepA1 VAL 24 HG13 -0.16 0.01 -0.07 -0.04 0.97 0.71 3mepA1 VAL 24 HG23 -0.29 -0.01 -0.21 -0.04 0.95 0.41 3mepA1 SER 25 H -0.01 0.77 0.31 -0.55 8.46 8.98 3mepA1 SER 25 HA 0.00 0.19 0.88 -0.75 4.49 4.81 3mepA1 SER 25 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 3mepA1 SER 25 HB3 0.01 -0.13 0.19 -0.04 3.93 3.95 3mepA1 GLU 26 H 0.01 0.12 0.17 -0.55 8.60 8.36 3mepA1 GLU 26 HA 0.02 0.16 0.46 -0.75 4.29 4.17 3mepA1 GLU 26 HB2 0.01 0.05 0.10 -0.04 2.09 2.22 3mepA1 GLU 26 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 3mepA1 GLU 26 HG2 0.01 -0.06 0.12 -0.04 2.34 2.37 3mepA1 GLU 26 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 3mepA1 ASP 27 H 0.01 -0.00 -0.15 -0.55 8.40 7.71 3mepA1 ASP 27 HA 0.03 0.27 0.83 -0.75 4.63 5.00 3mepA1 ASP 27 HB2 0.02 -0.05 0.25 -0.04 2.71 2.89 3mepA1 ASP 27 HB3 0.02 0.10 -0.02 -0.04 2.70 2.76 3mepA1 ARG 28 H 0.02 0.29 -0.19 -0.55 8.46 8.03 3mepA1 ARG 28 HA 0.04 0.34 0.71 -0.75 4.34 4.68 3mepA1 ARG 28 HB2 0.01 0.07 -0.23 -0.04 1.90 1.70 3mepA1 ARG 28 HB3 0.01 -0.12 -0.03 -0.04 1.80 1.61 3mepA1 ARG 28 HG2 0.01 -0.00 -0.20 -0.04 1.67 1.43 3mepA1 ARG 28 HG3 -0.01 0.07 0.01 -0.04 1.67 1.71 3mepA1 ARG 28 HD2 -0.03 0.02 -0.07 -0.04 3.22 3.10 3mepA1 ARG 28 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 3mepA1 ILE 29 H 0.10 0.59 0.35 -0.55 8.25 8.74 3mepA1 ILE 29 HA 0.01 0.26 1.12 -0.75 4.18 4.82 3mepA1 ILE 29 HB 0.22 -0.04 0.18 -0.04 1.89 2.20 3mepA1 ILE 29 HG12 -0.11 0.05 0.01 -0.04 1.49 1.41 3mepA1 ILE 29 HG13 0.05 -0.14 -0.46 -0.04 1.21 0.62 3mepA1 ILE 29 HG23 -0.05 0.02 -0.08 -0.04 0.93 0.77 3mepA1 ILE 29 HD13 0.18 0.01 -0.05 -0.04 0.88 0.97 3mepA1 VAL 30 H 0.07 0.60 0.36 -0.55 8.24 8.72 3mepA1 VAL 30 HA 0.08 0.43 1.20 -0.75 4.13 5.08 3mepA1 VAL 30 HB 0.03 -0.10 0.10 -0.04 2.12 2.11 3mepA1 VAL 30 HG13 -0.01 -0.00 -0.28 -0.04 0.97 0.63 3mepA1 VAL 30 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 3mepA1 ILE 31 H 0.17 0.64 0.33 -0.55 8.25 8.83 3mepA1 ILE 31 HA 0.15 0.19 1.07 -0.75 4.18 4.84 3mepA1 ILE 31 HB 0.37 -0.03 0.10 -0.04 1.89 2.29 3mepA1 ILE 31 HG12 0.60 0.02 -0.17 -0.04 1.49 1.91 3mepA1 ILE 31 HG13 0.44 -0.07 -0.29 -0.04 1.21 1.24 3mepA1 ILE 31 HG23 0.16 0.03 -0.20 -0.04 0.93 0.87 3mepA1 ILE 31 HD13 0.34 0.00 -0.29 -0.04 0.88 0.89 3mepA1 VAL 32 H -0.03 0.52 0.17 -0.55 8.24 8.34 3mepA1 VAL 32 HA 0.00 0.27 0.81 -0.75 4.13 4.46 3mepA1 VAL 32 HB 0.07 0.02 0.08 -0.04 2.12 2.25 3mepA1 VAL 32 HG13 0.05 0.03 -0.18 -0.04 0.97 0.83 3mepA1 VAL 32 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.66 3mepA1 SER 33 H 0.04 0.50 0.04 -0.55 8.46 8.49 3mepA1 SER 33 HA 0.13 0.12 0.38 -0.75 4.49 4.37 3mepA1 SER 33 HB2 0.11 0.08 0.01 -0.04 3.95 4.12 3mepA1 SER 33 HB3 0.13 0.10 -0.10 -0.04 3.93 4.02 3mepA1 ASP 34 H 0.69 0.19 0.20 -0.55 8.40 8.94 3mepA1 ASP 34 HA -0.02 0.06 0.73 -0.75 4.63 4.65 3mepA1 ASP 34 HB2 0.11 0.12 0.07 -0.04 2.71 2.96 3mepA1 ASP 34 HB3 -0.04 -0.01 0.15 -0.04 2.70 2.76 3mepA1 ALA 35 H -0.04 0.06 0.14 -0.55 8.40 8.02 3mepA1 ALA 35 HA -0.03 0.26 0.48 -0.75 4.34 4.30 3mepA1 ALA 35 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 3mepA1 ASN 36 H -0.06 0.37 0.20 -0.55 8.53 8.49 3mepA1 ASN 36 HA -0.12 0.16 0.40 -0.75 4.76 4.45 3mepA1 ASN 36 HB2 -0.15 0.03 0.02 -0.04 2.88 2.73 3mepA1 ASN 36 HB3 -0.19 0.00 0.14 -0.04 2.79 2.70 3mepA1 ASN 36 HD21 -0.06 -0.04 -0.11 -0.04 7.03 6.78 3mepA1 ASN 36 HD22 -0.08 0.04 -0.22 -0.04 7.74 7.43 3mepA1 THR 37 H -0.15 0.32 -0.17 -0.55 8.28 7.74 3mepA1 THR 37 HA -0.33 0.15 0.69 -0.75 4.39 4.15 3mepA1 THR 37 HB -0.55 0.03 -0.15 -0.04 4.32 3.61 3mepA1 THR 37 HG23 -0.28 0.03 -0.18 -0.04 1.22 0.74 3mepA1 ASP 38 H -0.46 0.13 -0.01 -0.55 8.40 7.51 3mepA1 ASP 38 HA -0.23 0.11 0.34 -0.75 4.63 4.10 3mepA1 ASP 38 HB2 -0.17 0.18 -0.46 -0.04 2.71 2.22 3mepA1 ASP 38 HB3 -0.17 -0.03 -0.29 -0.04 2.70 2.17 3mepA1 PHE 39 H 0.12 0.28 -0.01 -0.55 8.34 8.18 3mepA1 PHE 39 HA -0.06 0.29 0.74 -0.75 4.62 4.85 3mepA1 PHE 39 HB2 -0.15 -0.00 -0.02 -0.04 3.15 2.93 3mepA1 PHE 39 HB3 -0.92 0.02 -0.13 -0.04 3.06 1.98 3mepA1 PHE 39 HD2 -0.49 0.06 -0.12 -0.04 7.28 6.69 3mepA1 PHE 39 HE2 -1.27 0.10 -0.34 -0.04 7.38 5.83 3mepA1 PHE 39 HZ -0.97 0.18 -0.37 -0.04 7.32 6.12 3mepA1 TRP 40 H 0.60 0.72 0.22 -0.55 7.97 8.95 3mepA1 TRP 40 HA 0.53 0.05 0.47 -0.75 4.62 4.92 3mepA1 TRP 40 HB2 0.17 0.14 -0.29 -0.04 3.23 3.21 3mepA1 TRP 40 HB3 0.31 -0.07 -0.16 -0.04 3.23 3.27 3mepA1 TRP 40 HD1 0.00 0.07 -0.31 -0.04 7.22 6.95 3mepA1 TRP 40 HE1 0.06 0.20 -0.28 -0.04 10.20 10.14 3mepA1 TRP 40 HE3 -0.03 0.14 0.03 -0.04 7.59 7.69 3mepA1 TRP 40 HZ2 0.24 0.11 -0.01 -0.04 7.44 7.73 3mepA1 TRP 40 HZ3 -0.53 0.01 -0.09 -0.04 7.13 6.47 3mepA1 TRP 40 HH2 0.20 -0.02 -0.07 -0.04 7.19 7.26 3mepA1 GLU 41 H -0.92 0.14 0.06 -0.55 8.60 7.34 3mepA1 GLU 41 HA 0.09 0.20 1.13 -0.75 4.29 4.94 3mepA1 GLU 41 HB2 0.10 0.06 -0.21 -0.04 2.09 2.01 3mepA1 GLU 41 HB3 -0.34 -0.15 0.03 -0.04 1.99 1.49 3mepA1 GLU 41 HG2 -0.10 0.02 -0.13 -0.04 2.34 2.08 3mepA1 GLU 41 HG3 -0.08 0.05 -0.10 -0.04 2.34 2.16 3mepA1 ASN 42 H 0.10 0.46 0.05 -0.55 8.53 8.60 3mepA1 ASN 42 HA 0.06 0.00 0.30 -0.75 4.76 4.37 3mepA1 ASN 42 HB2 -0.07 0.02 0.11 -0.04 2.88 2.90 3mepA1 ASN 42 HB3 -0.01 -0.01 -0.05 -0.04 2.79 2.69 3mepA1 ASN 42 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 3mepA1 ASN 42 HD22 -0.05 0.03 -0.04 -0.04 7.74 7.64 3mepA1 THR 43 H -0.11 0.41 0.50 -0.55 8.28 8.53 3mepA1 THR 43 HA 0.10 -0.04 0.43 -0.75 4.39 4.13 3mepA1 THR 43 HB 0.13 -0.08 0.17 -0.04 4.32 4.50 3mepA1 THR 43 HG23 0.27 0.00 -0.04 -0.04 1.22 1.41 3mepA1 TYR 44 H 0.14 0.11 0.15 -0.55 8.29 8.15 3mepA1 TYR 44 HA -0.07 0.01 0.45 -0.75 4.56 4.20 3mepA1 TYR 44 HB2 -0.03 -0.03 -0.05 -0.04 3.06 2.92 3mepA1 TYR 44 HB3 -0.18 0.15 0.03 -0.04 2.98 2.93 3mepA1 TYR 44 HD2 -1.02 -0.01 -0.01 -0.04 7.15 6.07 3mepA1 TYR 44 HE2 -0.28 -0.01 -0.04 -0.04 6.85 6.49 3mepA1 TYR 45 H 0.04 0.61 0.27 -0.55 8.29 8.66 3mepA1 TYR 45 HA -0.56 0.07 0.44 -0.75 4.56 3.75 3mepA1 TYR 45 HB2 -1.13 -0.01 -0.02 -0.04 3.06 1.87 3mepA1 TYR 45 HB3 -1.71 -0.02 0.00 -0.04 2.98 1.21 3mepA1 TYR 45 HD2 -0.46 0.08 0.02 -0.04 7.15 6.75 3mepA1 TYR 45 HE2 -0.34 -0.01 -0.04 -0.04 6.85 6.42 3mepA1 ASP 46 H -0.07 0.53 -0.36 -0.55 8.40 7.94 3mepA1 ASP 46 HA -0.03 0.01 0.26 -0.75 4.63 4.12 3mepA1 ASP 46 HB2 -0.10 0.22 -0.20 -0.04 2.71 2.59 3mepA1 ASP 46 HB3 -0.02 -0.07 0.20 -0.04 2.70 2.77 3mepA1 PHE 47 H -0.30 0.13 -0.23 -0.55 8.34 7.38 3mepA1 PHE 47 HA 0.02 0.20 0.76 -0.75 4.62 4.85 3mepA1 PHE 47 HB2 -0.17 -0.01 -0.06 -0.04 3.15 2.87 3mepA1 PHE 47 HB3 -0.02 0.11 -0.12 -0.04 3.06 3.00 3mepA1 PHE 47 HD2 -0.14 0.02 -0.35 -0.04 7.28 6.76 3mepA1 PHE 47 HE2 -0.21 -0.01 -0.14 -0.04 7.38 6.98 3mepA1 PHE 47 HZ -0.72 0.00 -0.11 -0.04 7.32 6.45 3mepA1 SER 48 H 0.20 0.25 0.06 -0.55 8.46 8.42 3mepA1 SER 48 HA 0.28 0.23 1.06 -0.75 4.49 5.30 3mepA1 SER 48 HB2 0.14 -0.04 -0.02 -0.04 3.95 3.99 3mepA1 SER 48 HB3 0.15 -0.00 0.16 -0.04 3.93 4.20 3mepA1 HIS 49 H 0.39 0.57 0.18 -0.55 8.41 9.00 3mepA1 HIS 49 HA 0.06 0.18 0.92 -0.75 4.63 5.03 3mepA1 HIS 49 HB2 0.17 -0.11 -0.15 -0.04 3.26 3.14 3mepA1 HIS 49 HB3 -0.10 0.02 -0.19 -0.04 3.20 2.90 3mepA1 HIS 49 HD2 -0.42 -0.02 -0.22 -0.04 6.97 6.27 3mepA1 HIS 49 HE1 -0.40 0.02 -0.12 -0.04 7.75 7.20 3mepA1 TYR 50 H 0.12 0.20 0.02 -0.55 8.29 8.07 3mepA1 TYR 50 HA 0.03 0.11 0.70 -0.75 4.56 4.64 3mepA1 TYR 50 HB2 0.18 0.03 -0.19 -0.04 3.06 3.04 3mepA1 TYR 50 HB3 0.06 -0.00 0.14 -0.04 2.98 3.13 3mepA1 TYR 50 HD2 0.16 0.05 0.06 -0.04 7.15 7.38 3mepA1 TYR 50 HE2 0.00 0.00 -0.08 -0.04 6.85 6.73 3mepA1 THR 51 H -0.54 0.47 0.18 -0.55 8.28 7.85 3mepA1 THR 51 HA -0.30 0.25 0.96 -0.75 4.39 4.55 3mepA1 THR 51 HB -0.27 0.06 0.18 -0.04 4.32 4.25 3mepA1 THR 51 HG23 -0.13 -0.04 -0.07 -0.04 1.22 0.94 3mepA1 GLY 52 H -1.76 0.10 -0.09 -0.55 8.43 6.13 3mepA1 GLY 52 HA2 -0.77 -0.00 0.36 -0.51 4.01 3.09 3mepA1 GLY 52 HA3 -1.29 -0.01 0.04 -0.51 4.01 2.24 3mepA1 HIS 53 H -0.32 0.41 0.22 -0.55 8.41 8.18 3mepA1 HIS 53 HA -0.01 0.38 0.88 -0.75 4.63 5.12 3mepA1 HIS 53 HB2 0.10 0.02 0.15 -0.04 3.26 3.50 3mepA1 HIS 53 HB3 0.10 -0.04 0.05 -0.04 3.20 3.27 3mepA1 HIS 53 HD2 -0.03 -0.00 -0.01 -0.04 6.97 6.88 3mepA1 HIS 53 HE1 -0.17 -0.03 -0.02 -0.04 7.75 7.48 3mepA1 VAL 54 H 0.29 0.46 0.22 -0.55 8.24 8.66 3mepA1 VAL 54 HA 0.13 0.46 0.88 -0.75 4.13 4.84 3mepA1 VAL 54 HB -0.12 -0.11 -0.10 -0.04 2.12 1.75 3mepA1 VAL 54 HG13 0.19 -0.01 -0.41 -0.04 0.97 0.70 3mepA1 VAL 54 HG23 -0.65 0.01 -0.55 -0.04 0.95 -0.28 3mepA1 TYR 55 H 0.04 0.59 0.12 -0.55 8.29 8.49 3mepA1 TYR 55 HA -0.45 0.24 0.98 -0.75 4.56 4.58 3mepA1 TYR 55 HB2 -1.46 0.00 -0.12 -0.04 3.06 1.44 3mepA1 TYR 55 HB3 -0.46 -0.05 0.11 -0.04 2.98 2.53 3mepA1 TYR 55 HD2 -1.69 -0.04 -0.14 -0.04 7.15 5.23 3mepA1 TYR 55 HE2 -0.42 -0.01 -0.14 -0.04 6.85 6.24 3mepA1 GLY 56 H -0.53 0.65 0.22 -0.55 8.43 8.22 3mepA1 GLY 56 HA2 -0.59 0.01 0.49 -0.51 4.01 3.41 3mepA1 GLY 56 HA3 -0.65 0.19 0.48 -0.51 4.01 3.52 3mepA1 LYS 57 H -0.98 0.58 0.30 -0.55 8.42 7.76 3mepA1 LYS 57 HA -0.51 0.10 0.67 -0.75 4.32 3.83 3mepA1 LYS 57 HB2 -0.26 0.14 -0.02 -0.04 1.87 1.69 3mepA1 LYS 57 HB3 -0.35 -0.02 -0.33 -0.04 1.79 1.04 3mepA1 LYS 57 HG2 -0.43 -0.05 -0.02 -0.04 1.46 0.92 3mepA1 LYS 57 HG3 -0.36 0.05 -0.28 -0.04 1.46 0.82 3mepA1 LYS 57 HD2 -0.20 -0.05 -0.12 -0.04 1.69 1.28 3mepA1 LYS 57 HD3 -0.20 -0.04 -0.07 -0.04 1.68 1.32 3mepA1 LYS 57 HE2 -0.17 0.04 -0.07 -0.04 2.99 2.74 3mepA1 LYS 57 HE3 -0.15 0.13 -0.07 -0.04 2.99 2.85 3mepA1 GLU 58 H -0.16 0.20 0.16 -0.55 8.60 8.25 3mepA1 GLU 58 HA -0.17 0.24 0.81 -0.75 4.29 4.42 3mepA1 GLU 58 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 3mepA1 GLU 58 HB3 0.03 -0.02 -0.06 -0.04 1.99 1.90 3mepA1 GLU 58 HG2 0.35 0.01 -0.19 -0.04 2.34 2.47 3mepA1 GLU 58 HG3 0.35 -0.01 -0.07 -0.04 2.34 2.57 3mepA1 THR 59 H -0.11 0.69 0.45 -0.55 8.28 8.76 3mepA1 THR 59 HA -0.08 0.09 0.73 -0.75 4.39 4.37 3mepA1 THR 59 HB -0.24 0.06 -0.13 -0.04 4.32 3.97 3mepA1 THR 59 HG23 -0.31 0.05 -0.00 -0.04 1.22 0.92 3mepA1 GLU 60 H -0.02 0.13 0.14 -0.55 8.60 8.31 3mepA1 GLU 60 HA 0.01 0.42 0.92 -0.75 4.29 4.88 3mepA1 GLU 60 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 3mepA1 GLU 60 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 3mepA1 GLU 60 HG2 0.03 0.04 -0.26 -0.04 2.34 2.11 3mepA1 GLU 60 HG3 0.01 -0.02 -0.26 -0.04 2.34 2.03 3mepA1 SER 61 H 0.03 0.11 0.01 -0.55 8.46 8.06 3mepA1 SER 61 HA 0.01 0.17 0.96 -0.75 4.49 4.87 3mepA1 SER 61 HB2 0.01 -0.05 0.17 -0.04 3.95 4.04 3mepA1 SER 61 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.81 3mepA1 ASP 62 H -0.01 -0.00 0.21 -0.55 8.40 8.05 3mepA1 ASP 62 HA -0.16 0.31 0.60 -0.75 4.63 4.62 3mepA1 ASP 62 HB2 -0.04 -0.07 0.18 -0.04 2.71 2.73 3mepA1 ASP 62 HB3 -0.12 0.04 0.27 -0.04 2.70 2.85 3mepA1 PHE 63 H -0.46 0.43 0.38 -0.55 8.34 8.13 3mepA1 PHE 63 HA -0.04 0.17 0.61 -0.75 4.62 4.61 3mepA1 PHE 63 HB2 -0.03 -0.03 0.08 -0.04 3.15 3.12 3mepA1 PHE 63 HB3 -0.07 0.13 -0.28 -0.04 3.06 2.80 3mepA1 PHE 63 HD2 -0.07 0.17 -0.32 -0.04 7.28 7.02 3mepA1 PHE 63 HE2 -0.18 0.01 -0.13 -0.04 7.38 7.03 3mepA1 PHE 63 HZ -0.28 -0.02 -0.15 -0.04 7.32 6.82 3mepA1 THR 64 H 0.21 0.73 0.23 -0.55 8.28 8.90 3mepA1 THR 64 HA 0.06 0.26 1.03 -0.75 4.39 4.98 3mepA1 THR 64 HB 0.01 0.07 -0.05 -0.04 4.32 4.31 3mepA1 THR 64 HG23 -0.07 0.00 -0.18 -0.04 1.22 0.94 3mepA1 PHE 65 H 0.32 0.77 0.40 -0.55 8.34 9.27 3mepA1 PHE 65 HA 0.04 0.30 1.09 -0.75 4.62 5.29 3mepA1 PHE 65 HB2 0.07 -0.02 -0.02 -0.04 3.15 3.14 3mepA1 PHE 65 HB3 0.15 -0.04 0.13 -0.04 3.06 3.27 3mepA1 PHE 65 HD2 -0.01 -0.02 -0.12 -0.04 7.28 7.10 3mepA1 PHE 65 HE2 -0.05 0.01 -0.18 -0.04 7.38 7.12 3mepA1 PHE 65 HZ -0.09 -0.03 -0.15 -0.04 7.32 7.01 3mepA1 GLN 66 H -0.55 0.39 0.30 -0.55 8.47 8.07 3mepA1 GLN 66 HA -0.07 0.16 0.90 -0.75 4.36 4.59 3mepA1 GLN 66 HB2 -0.18 -0.00 -0.20 -0.04 2.15 1.73 3mepA1 GLN 66 HB3 -0.11 0.01 0.07 -0.04 2.02 1.96 3mepA1 GLN 66 HG2 0.25 0.01 -0.06 -0.04 2.40 2.56 3mepA1 GLN 66 HG3 -0.08 0.05 0.09 -0.04 2.39 2.40 3mepA1 GLN 66 HE21 0.04 -0.01 -0.07 -0.04 6.97 6.90 3mepA1 GLN 66 HE22 0.31 0.01 -0.08 -0.04 7.69 7.88 3mepA1 VAL 67 H 0.13 0.28 0.26 -0.55 8.24 8.36 3mepA1 VAL 67 HA -0.03 0.28 0.64 -0.75 4.13 4.27 3mepA1 VAL 67 HB -0.32 -0.01 -0.28 -0.04 2.12 1.47 3mepA1 VAL 67 HG13 0.16 -0.00 -0.18 -0.04 0.97 0.90 3mepA1 VAL 67 HG23 0.16 0.03 -0.08 -0.04 0.95 1.01 3mepA1 ARG 68 H -0.03 0.62 0.24 -0.55 8.46 8.73 3mepA1 ARG 68 HA -0.66 0.21 0.97 -0.75 4.34 4.12 3mepA1 ARG 68 HB2 -0.36 -0.01 -0.05 -0.04 1.90 1.45 3mepA1 ARG 68 HB3 -0.26 -0.12 0.04 -0.04 1.80 1.42 3mepA1 ARG 68 HG2 -0.70 0.04 -0.21 -0.04 1.67 0.76 3mepA1 ARG 68 HG3 -2.02 0.03 -0.13 -0.04 1.67 -0.49 3mepA1 ARG 68 HD2 -0.17 -0.01 -0.11 -0.04 3.22 2.89 3mepA1 ARG 68 HD3 -0.22 -0.06 -0.11 -0.04 3.22 2.79 3mepA1 VAL 69 H -0.71 0.83 0.42 -0.55 8.24 8.23 3mepA1 VAL 69 HA -0.46 0.30 1.11 -0.75 4.13 4.32 3mepA1 VAL 69 HB -1.48 -0.03 0.09 -0.04 2.12 0.66 3mepA1 VAL 69 HG13 -0.25 -0.02 -0.20 -0.04 0.97 0.46 3mepA1 VAL 69 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.71 3mepA1 LYS 70 H -0.46 0.55 0.27 -0.55 8.42 8.22 3mepA1 LYS 70 HA -0.17 0.29 0.82 -0.75 4.32 4.50 3mepA1 LYS 70 HB2 -0.22 -0.09 0.24 -0.04 1.87 1.76 3mepA1 LYS 70 HB3 -0.16 0.02 0.15 -0.04 1.79 1.76 3mepA1 LYS 70 HG2 -0.20 0.17 0.09 -0.04 1.46 1.48 3mepA1 LYS 70 HG3 -0.28 -0.08 -0.38 -0.04 1.46 0.68 3mepA1 LYS 70 HD2 -0.14 -0.07 -0.03 -0.04 1.69 1.42 3mepA1 LYS 70 HD3 -0.11 0.02 0.02 -0.04 1.68 1.57 3mepA1 LYS 70 HE2 -0.17 0.03 -0.03 -0.04 2.99 2.77 3mepA1 LYS 70 HE3 -0.20 -0.03 -0.10 -0.04 2.99 2.61 3mepA1 ALA 71 H -0.18 0.26 0.13 -0.55 8.40 8.07 3mepA1 ALA 71 HA -0.32 0.39 1.15 -0.75 4.34 4.81 3mepA1 ALA 71 HB3 -0.69 -0.03 -0.08 -0.04 1.41 0.58 3mepA1 ASP 72 H -0.33 0.28 0.14 -0.55 8.40 7.95 3mepA1 ASP 72 HA -0.19 0.18 0.75 -0.75 4.63 4.61 3mepA1 ASP 72 HB2 -0.16 -0.07 0.26 -0.04 2.71 2.69 3mepA1 ASP 72 HB3 -0.13 0.03 0.10 -0.04 2.70 2.66 3mepA1 PHE 73 H -0.32 0.29 -0.13 -0.55 8.34 7.62 3mepA1 PHE 73 HA -0.28 -0.05 0.32 -0.75 4.62 3.86 3mepA1 PHE 73 HB2 -0.57 0.04 0.00 -0.04 3.15 2.57 3mepA1 PHE 73 HB3 -0.85 -0.02 -0.06 -0.04 3.06 2.08 3mepA1 PHE 73 HD2 -0.02 -0.03 -0.16 -0.04 7.28 7.03 3mepA1 PHE 73 HE2 0.13 0.14 -0.18 -0.04 7.38 7.42 3mepA1 PHE 73 HZ 0.21 0.01 -0.03 -0.04 7.32 7.48 3mepA1 SER 74 H -0.24 -0.01 0.17 -0.55 8.46 7.84 3mepA1 SER 74 HA -0.38 0.13 0.54 -0.75 4.49 4.03 3mepA1 SER 74 HB2 -0.06 -0.04 0.01 -0.04 3.95 3.82 3mepA1 SER 74 HB3 -0.14 0.18 -0.25 -0.04 3.93 3.68 3mepA1 ALA 75 H -0.04 0.06 0.15 -0.55 8.40 8.02 3mepA1 ALA 75 HA 0.04 0.15 0.65 -0.75 4.34 4.43 3mepA1 ALA 75 HB3 0.01 0.02 0.01 -0.04 1.41 1.40 3mepA1 LEU 76 H -0.01 0.13 0.11 -0.55 8.37 8.05 3mepA1 LEU 76 HA -0.10 0.02 0.27 -0.75 4.35 3.79 3mepA1 LEU 76 HB2 -0.17 -0.01 0.14 -0.04 1.64 1.56 3mepA1 LEU 76 HB3 -0.22 0.01 0.08 -0.04 1.64 1.47 3mepA1 LEU 76 HG -2.15 0.09 -0.11 -0.04 1.64 -0.57 3mepA1 LEU 76 HD13 -0.35 0.02 0.09 -0.04 0.93 0.64 3mepA1 LEU 76 HD23 -0.24 0.01 -0.01 -0.04 0.89 0.62 3mepA1 TYR 77 H -0.11 0.61 0.23 -0.55 8.29 8.46 3mepA1 TYR 77 HA 0.06 0.15 0.33 -0.75 4.56 4.34 3mepA1 TYR 77 HB2 -0.01 0.10 0.05 -0.04 3.06 3.16 3mepA1 TYR 77 HB3 -0.04 -0.01 0.12 -0.04 2.98 3.01 3mepA1 TYR 77 HD2 -0.02 0.07 -0.12 -0.04 7.15 7.04 3mepA1 TYR 77 HE2 0.02 0.01 -0.07 -0.04 6.85 6.78 3mepA1 ASP 78 H 0.19 0.30 -0.18 -0.55 8.40 8.16 3mepA1 ASP 78 HA 0.16 0.15 0.54 -0.75 4.63 4.73 3mepA1 ASP 78 HB2 0.24 -0.04 0.16 -0.04 2.71 3.03 3mepA1 ASP 78 HB3 0.37 0.03 -0.02 -0.04 2.70 3.04 3mepA1 GLN 79 H 0.21 0.59 0.41 -0.55 8.47 9.14 3mepA1 GLN 79 HA 0.28 0.43 1.08 -0.75 4.36 5.40 3mepA1 GLN 79 HB2 0.18 -0.12 0.04 -0.04 2.15 2.21 3mepA1 GLN 79 HB3 0.23 0.01 -0.08 -0.04 2.02 2.14 3mepA1 GLN 79 HG2 0.16 0.03 -0.17 -0.04 2.40 2.37 3mepA1 GLN 79 HG3 0.16 0.32 -0.34 -0.04 2.39 2.49 3mepA1 GLN 79 HE21 0.02 -0.12 -0.04 -0.04 6.97 6.79 3mepA1 GLN 79 HE22 0.05 0.21 0.00 -0.04 7.69 7.92 3mepA1 ALA 80 H 0.40 0.51 0.19 -0.55 8.40 8.96 3mepA1 ALA 80 HA 0.38 0.13 0.62 -0.75 4.34 4.72 3mepA1 ALA 80 HB3 0.35 0.01 -0.06 -0.04 1.41 1.67 3mepA1 GLY 81 H 0.45 0.29 0.13 -0.55 8.43 8.75 3mepA1 GLY 81 HA2 0.44 -0.01 0.39 -0.51 4.01 4.32 3mepA1 GLY 81 HA3 0.40 0.24 0.76 -0.51 4.01 4.90 3mepA1 ILE 82 H 0.31 0.66 0.37 -0.55 8.25 9.04 3mepA1 ILE 82 HA 0.21 0.22 1.17 -0.75 4.18 5.03 3mepA1 ILE 82 HB 0.26 0.03 0.09 -0.04 1.89 2.23 3mepA1 ILE 82 HG12 0.32 0.07 -0.12 -0.04 1.49 1.72 3mepA1 ILE 82 HG13 0.31 0.10 0.11 -0.04 1.21 1.68 3mepA1 ILE 82 HG23 0.41 -0.02 -0.22 -0.04 0.93 1.06 3mepA1 ILE 82 HD13 0.22 -0.03 -0.33 -0.04 0.88 0.70 3mepA1 PHE 83 H 0.17 0.61 0.36 -0.55 8.34 8.92 3mepA1 PHE 83 HA 0.07 0.23 0.96 -0.75 4.62 5.12 3mepA1 PHE 83 HB2 -0.03 0.03 -0.33 -0.04 3.15 2.78 3mepA1 PHE 83 HB3 -0.00 -0.03 -0.15 -0.04 3.06 2.83 3mepA1 PHE 83 HD2 -0.24 -0.00 -0.31 -0.04 7.28 6.69 3mepA1 PHE 83 HE2 -1.31 -0.06 -0.23 -0.04 7.38 5.74 3mepA1 PHE 83 HZ -0.98 -0.02 -0.19 -0.04 7.32 6.10 3mepA1 ILE 84 H -0.54 0.64 0.28 -0.55 8.25 8.08 3mepA1 ILE 84 HA 0.05 0.42 1.00 -0.75 4.18 4.90 3mepA1 ILE 84 HB 0.21 -0.11 0.13 -0.04 1.89 2.08 3mepA1 ILE 84 HG12 0.04 0.05 -0.18 -0.04 1.49 1.36 3mepA1 ILE 84 HG13 0.06 -0.10 -0.58 -0.04 1.21 0.56 3mepA1 ILE 84 HG23 -0.29 0.00 -0.16 -0.04 0.93 0.44 3mepA1 ILE 84 HD13 0.11 -0.01 -0.18 -0.04 0.88 0.75 3mepA1 GLY 85 H 0.36 0.62 0.25 -0.55 8.43 9.12 3mepA1 GLY 85 HA2 0.33 0.10 1.01 -0.51 4.01 4.94 3mepA1 GLY 85 HA3 0.50 0.03 0.26 -0.51 4.01 4.28 3mepA1 GLY 86 H 0.34 0.48 0.44 -0.55 8.43 9.15 3mepA1 GLY 86 HA2 0.43 0.29 0.97 -0.51 4.01 5.19 3mepA1 GLY 86 HA3 0.21 -0.07 0.41 -0.51 4.01 4.05 3mepA1 THR 87 H 0.15 0.57 0.41 -0.55 8.28 8.86 3mepA1 THR 87 HA 0.09 0.23 0.66 -0.75 4.39 4.61 3mepA1 THR 87 HB 0.01 -0.05 0.18 -0.04 4.32 4.42 3mepA1 THR 87 HG23 0.02 0.03 -0.18 -0.04 1.22 1.05 3mepA1 GLU 88 H -0.03 0.20 0.12 -0.55 8.60 8.34 3mepA1 GLU 88 HA -0.14 0.18 0.45 -0.75 4.29 4.02 3mepA1 GLU 88 HB2 -0.15 -0.02 0.07 -0.04 2.09 1.95 3mepA1 GLU 88 HB3 -0.31 0.05 0.05 -0.04 1.99 1.73 3mepA1 GLU 88 HG2 -1.59 0.06 -0.02 -0.04 2.34 0.75 3mepA1 GLU 88 HG3 -0.33 -0.03 0.00 -0.04 2.34 1.94 3mepA1 THR 89 H 0.05 0.00 -0.35 -0.55 8.28 7.42 3mepA1 THR 89 HA 0.02 0.26 0.75 -0.75 4.39 4.67 3mepA1 THR 89 HB -0.09 -0.03 0.16 -0.04 4.32 4.33 3mepA1 THR 89 HG23 0.00 0.01 -0.15 -0.04 1.22 1.03 3mepA1 ALA 90 H 0.11 0.27 -0.45 -0.55 8.40 7.78 3mepA1 ALA 90 HA -0.39 0.46 0.79 -0.75 4.34 4.44 3mepA1 ALA 90 HB3 -0.26 -0.02 -0.06 -0.04 1.41 1.03 3mepA1 TRP 91 H -0.60 0.61 0.27 -0.55 7.97 7.69 3mepA1 TRP 91 HA -0.10 0.18 0.67 -0.75 4.62 4.62 3mepA1 TRP 91 HB2 -0.67 0.02 0.06 -0.04 3.23 2.60 3mepA1 TRP 91 HB3 0.01 0.01 0.06 -0.04 3.23 3.28 3mepA1 TRP 91 HD1 0.22 0.05 -0.38 -0.04 7.22 7.07 3mepA1 TRP 91 HE1 0.30 0.22 -0.15 -0.04 10.20 10.53 3mepA1 TRP 91 HE3 -0.25 0.05 -0.63 -0.04 7.59 6.73 3mepA1 TRP 91 HZ2 0.17 -0.05 -0.34 -0.04 7.44 7.18 3mepA1 TRP 91 HZ3 0.06 0.03 -0.19 -0.04 7.13 6.99 3mepA1 TRP 91 HH2 0.14 0.09 -0.43 -0.04 7.19 6.96 3mepA1 ILE 92 H -0.04 0.52 0.31 -0.55 8.25 8.50 3mepA1 ILE 92 HA 0.22 0.25 1.04 -0.75 4.18 4.93 3mepA1 ILE 92 HB 0.24 -0.02 0.04 -0.04 1.89 2.11 3mepA1 ILE 92 HG12 0.05 -0.02 0.04 -0.04 1.49 1.52 3mepA1 ILE 92 HG13 0.22 -0.08 -0.50 -0.04 1.21 0.81 3mepA1 ILE 92 HG23 0.17 0.01 -0.22 -0.04 0.93 0.85 3mepA1 ILE 92 HD13 0.30 0.00 -0.16 -0.04 0.88 0.98 3mepA1 LYS 93 H 0.34 0.57 0.37 -0.55 8.42 9.15 3mepA1 LYS 93 HA 0.17 0.31 1.01 -0.75 4.32 5.05 3mepA1 LYS 93 HB2 0.30 0.10 0.03 -0.04 1.87 2.25 3mepA1 LYS 93 HB3 0.16 -0.07 -0.15 -0.04 1.79 1.70 3mepA1 LYS 93 HG2 0.52 -0.05 0.03 -0.04 1.46 1.93 3mepA1 LYS 93 HG3 0.34 0.00 -0.34 -0.04 1.46 1.42 3mepA1 LYS 93 HD2 0.31 0.02 -0.16 -0.04 1.69 1.82 3mepA1 LYS 93 HD3 0.29 -0.03 -0.12 -0.04 1.68 1.78 3mepA1 LYS 93 HE2 0.47 -0.06 -0.10 -0.04 2.99 3.27 3mepA1 LYS 93 HE3 0.29 -0.00 -0.18 -0.04 2.99 3.05 3mepA1 ALA 94 H 0.27 0.58 0.27 -0.55 8.40 8.97 3mepA1 ALA 94 HA 0.26 0.12 0.67 -0.75 4.34 4.64 3mepA1 ALA 94 HB3 0.24 0.02 -0.04 -0.04 1.41 1.59 3mepA1 GLY 95 H 0.20 0.57 0.32 -0.55 8.43 8.98 3mepA1 GLY 95 HA2 0.27 0.02 0.40 -0.51 4.01 4.19 3mepA1 GLY 95 HA3 0.31 0.19 0.74 -0.51 4.01 4.74 3mepA1 ILE 96 H 0.08 0.32 0.32 -0.55 8.25 8.43 3mepA1 ILE 96 HA -0.35 0.33 0.85 -0.75 4.18 4.26 3mepA1 ILE 96 HB -0.51 -0.03 0.14 -0.04 1.89 1.45 3mepA1 ILE 96 HG12 -1.69 -0.07 0.05 -0.04 1.49 -0.26 3mepA1 ILE 96 HG13 -1.37 0.06 0.03 -0.04 1.21 -0.11 3mepA1 ILE 96 HG23 -0.79 0.00 -0.09 -0.04 0.93 0.01 3mepA1 ILE 96 HD13 -1.62 0.00 -0.16 -0.04 0.88 -0.94 3mepA1 GLU 97 H -0.17 0.52 0.33 -0.55 8.60 8.73 3mepA1 GLU 97 HA 0.02 0.45 0.80 -0.75 4.29 4.82 3mepA1 GLU 97 HB2 0.15 0.01 -0.28 -0.04 2.09 1.93 3mepA1 GLU 97 HB3 0.18 -0.07 -0.03 -0.04 1.99 2.02 3mepA1 GLU 97 HG2 0.22 0.04 -0.22 -0.04 2.34 2.34 3mepA1 GLU 97 HG3 0.16 0.12 -0.22 -0.04 2.34 2.37 3mepA1 PHE 98 H 0.18 0.43 0.15 -0.55 8.34 8.55 3mepA1 PHE 98 HA -0.09 0.19 0.64 -0.75 4.62 4.60 3mepA1 PHE 98 HB2 0.04 -0.02 0.10 -0.04 3.15 3.23 3mepA1 PHE 98 HB3 -0.01 -0.04 -0.17 -0.04 3.06 2.80 3mepA1 PHE 98 HD2 -0.11 -0.05 -0.23 -0.04 7.28 6.84 3mepA1 PHE 98 HE2 0.03 -0.05 -0.05 -0.04 7.38 7.26 3mepA1 PHE 98 HZ 0.05 -0.06 -0.06 -0.04 7.32 7.21 3mepA1 ASN 99 H -0.39 0.58 -0.00 -0.55 8.53 8.18 3mepA1 ASN 99 HA -0.15 -0.11 0.50 -0.75 4.76 4.24 3mepA1 ASN 99 HB2 0.02 -0.02 -0.09 -0.04 2.88 2.74 3mepA1 ASN 99 HB3 0.08 0.06 -0.05 -0.04 2.79 2.85 3mepA1 ASN 99 HD21 -0.06 -0.02 -0.15 -0.04 7.03 6.76 3mepA1 ASN 99 HD22 -0.10 -0.02 -0.01 -0.04 7.74 7.57 3mepA1 ASP 100 H -0.11 0.10 0.08 -0.55 8.40 7.93 3mepA1 ASP 100 HA -0.06 0.00 0.34 -0.75 4.63 4.15 3mepA1 ASP 100 HB2 -0.04 0.06 -0.22 -0.04 2.71 2.47 3mepA1 ASP 100 HB3 -0.04 0.01 0.24 -0.04 2.70 2.87 3mepA1 GLY 101 H -0.16 -0.01 -0.43 -0.55 8.43 7.28 3mepA1 GLY 101 HA2 -0.16 -0.01 0.27 -0.51 4.01 3.59 3mepA1 GLY 101 HA3 -0.13 0.06 0.46 -0.51 4.01 3.89 3mepA1 GLN 102 H -0.18 0.31 0.19 -0.55 8.47 8.25 3mepA1 GLN 102 HA -0.19 0.03 0.39 -0.75 4.36 3.84 3mepA1 GLN 102 HB2 -0.09 -0.05 0.18 -0.04 2.15 2.15 3mepA1 GLN 102 HB3 -0.12 0.01 0.03 -0.04 2.02 1.90 3mepA1 GLN 102 HG2 -0.05 -0.09 -0.00 -0.04 2.40 2.21 3mepA1 GLN 102 HG3 -0.07 0.23 0.01 -0.04 2.39 2.52 3mepA1 GLN 102 HE21 -0.02 -0.03 0.06 -0.04 6.97 6.93 3mepA1 GLN 102 HE22 -0.03 -0.05 0.04 -0.04 7.69 7.62 3mepA1 PRO 103 HA -0.26 0.12 0.80 -0.51 4.44 4.59 3mepA1 PRO 103 HB2 -0.10 0.01 0.00 -0.04 2.28 2.15 3mepA1 PRO 103 HB3 0.10 -0.00 0.07 -0.04 2.02 2.14 3mepA1 PRO 103 HG2 0.12 0.07 0.19 -0.04 2.03 2.37 3mepA1 PRO 103 HG3 0.15 0.02 0.11 -0.04 2.03 2.27 3mepA1 PRO 103 HD2 -0.05 0.06 0.29 -0.04 3.68 3.94 3mepA1 PRO 103 HD3 -0.11 0.13 0.18 -0.04 3.65 3.82 3mepA1 SER 104 H -0.11 0.50 0.32 -0.55 8.46 8.62 3mepA1 SER 104 HA -0.01 0.17 1.07 -0.75 4.49 4.96 3mepA1 SER 104 HB2 0.05 0.00 0.04 -0.04 3.95 4.01 3mepA1 SER 104 HB3 0.02 -0.01 0.09 -0.04 3.93 3.98 3mepA1 ILE 105 H -0.02 0.53 0.12 -0.55 8.25 8.34 3mepA1 ILE 105 HA -0.19 0.21 0.84 -0.75 4.18 4.28 3mepA1 ILE 105 HB -0.21 -0.07 -0.08 -0.04 1.89 1.49 3mepA1 ILE 105 HG12 -0.53 -0.02 -0.13 -0.04 1.49 0.77 3mepA1 ILE 105 HG13 -0.07 0.08 -0.20 -0.04 1.21 0.99 3mepA1 ILE 105 HG23 -0.12 0.01 -0.16 -0.04 0.93 0.61 3mepA1 ILE 105 HD13 -0.29 -0.01 -0.12 -0.04 0.88 0.42 3mepA1 GLY 106 H 0.08 0.59 0.30 -0.55 8.43 8.84 3mepA1 GLY 106 HA2 0.12 0.11 0.64 -0.51 4.01 4.37 3mepA1 GLY 106 HA3 0.23 0.05 0.43 -0.51 4.01 4.21 3mepA1 CYS 107 H 0.30 0.67 0.39 -0.55 8.50 9.32 3mepA1 CYS 107 HA 0.29 0.19 0.92 -0.75 4.58 5.22 3mepA1 CYS 107 HB2 0.21 0.05 -0.22 -0.04 2.97 2.97 3mepA1 CYS 107 HB3 0.19 -0.04 -0.07 -0.04 2.97 3.01 3mepA1 VAL 108 H 0.31 0.77 0.33 -0.55 8.24 9.10 3mepA1 VAL 108 HA 0.33 0.22 0.95 -0.75 4.13 4.87 3mepA1 VAL 108 HB 0.49 -0.03 0.07 -0.04 2.12 2.61 3mepA1 VAL 108 HG13 0.06 -0.02 -0.31 -0.04 0.97 0.65 3mepA1 VAL 108 HG23 0.53 -0.00 -0.22 -0.04 0.95 1.22 3mepA1 VAL 109 H 0.05 0.66 0.28 -0.55 8.24 8.67 3mepA1 VAL 109 HA -0.06 0.16 0.98 -0.75 4.13 4.46 3mepA1 VAL 109 HB -0.03 0.03 0.23 -0.04 2.12 2.31 3mepA1 VAL 109 HG13 -0.09 -0.00 -0.11 -0.04 0.97 0.73 3mepA1 VAL 109 HG23 0.07 -0.01 -0.11 -0.04 0.95 0.86 3mepA1 THR 110 H -0.55 0.84 0.31 -0.55 8.28 8.34 3mepA1 THR 110 HA -0.57 0.32 0.93 -0.75 4.39 4.31 3mepA1 THR 110 HB -2.35 -0.01 -0.03 -0.04 4.32 1.89 3mepA1 THR 110 HG23 -0.79 -0.01 -0.53 -0.04 1.22 -0.15 3mepA1 ASN 111 H -0.34 0.54 0.07 -0.55 8.53 8.26 3mepA1 ASN 111 HA -0.33 0.16 0.89 -0.75 4.76 4.73 3mepA1 ASN 111 HB2 -0.25 0.01 0.00 -0.04 2.88 2.60 3mepA1 ASN 111 HB3 -0.20 0.01 0.25 -0.04 2.79 2.81 3mepA1 ASN 111 HD21 -0.12 0.00 0.05 -0.04 7.03 6.92 3mepA1 ASN 111 HD22 -0.13 -0.02 0.07 -0.04 7.74 7.62 3mepA1 ASN 112 H -0.28 0.93 0.07 -0.55 8.53 8.71 3mepA1 ASN 112 HA -0.14 -0.02 0.40 -0.75 4.76 4.24 3mepA1 ASN 112 HB2 -0.13 0.34 0.38 -0.04 2.88 3.42 3mepA1 ASN 112 HB3 -0.10 -0.07 0.09 -0.04 2.79 2.67 3mepA1 ASN 112 HD21 -0.09 -0.02 -0.05 -0.04 7.03 6.83 3mepA1 ASN 112 HD22 -0.09 0.04 -0.05 -0.04 7.74 7.60 3mepA1 ASN 113 H -0.23 0.48 -0.90 -0.55 8.53 7.34 3mepA1 ASN 113 HA -0.24 0.18 0.85 -0.75 4.76 4.79 3mepA1 ASN 113 HB2 -0.14 0.05 0.06 -0.04 2.88 2.81 3mepA1 ASN 113 HB3 -0.14 0.02 0.06 -0.04 2.79 2.68 3mepA1 ASN 113 HD21 -0.06 -0.02 -0.06 -0.04 7.03 6.86 3mepA1 ASN 113 HD22 -0.07 0.02 -0.02 -0.04 7.74 7.63 3mepA1 SER 114 H -0.50 0.42 0.31 -0.55 8.46 8.14 3mepA1 SER 114 HA -0.56 0.13 0.55 -0.75 4.49 3.87 3mepA1 SER 114 HB2 -1.71 0.02 0.15 -0.04 3.95 2.37 3mepA1 SER 114 HB3 -1.16 0.05 -0.07 -0.04 3.93 2.71 3mepA1 ASP 115 H -0.19 0.50 0.22 -0.55 8.40 8.39 3mepA1 ASP 115 HA 0.07 0.11 0.90 -0.75 4.63 4.96 3mepA1 ASP 115 HB2 -0.06 0.02 0.05 -0.04 2.71 2.68 3mepA1 ASP 115 HB3 -0.04 0.07 0.34 -0.04 2.70 3.02 3mepA1 TRP 116 H 0.55 0.17 0.11 -0.55 7.97 8.26 3mepA1 TRP 116 HA 0.12 0.34 1.58 -0.75 4.62 5.90 3mepA1 TRP 116 HB2 0.30 0.19 0.09 -0.04 3.23 3.77 3mepA1 TRP 116 HB3 0.45 -0.14 -0.08 -0.04 3.23 3.42 3mepA1 TRP 116 HD1 0.52 -0.04 0.02 -0.04 7.22 7.69 3mepA1 TRP 116 HE1 0.16 -0.02 -0.06 -0.04 10.20 10.23 3mepA1 TRP 116 HE3 0.20 0.12 -0.17 -0.04 7.59 7.69 3mepA1 TRP 116 HZ2 0.07 -0.03 -0.10 -0.04 7.44 7.34 3mepA1 TRP 116 HZ3 0.11 0.01 -0.17 -0.04 7.13 7.04 3mepA1 TRP 116 HH2 0.09 -0.00 -0.14 -0.04 7.19 7.10 3mepA1 SER 117 H 0.26 0.67 0.46 -0.55 8.46 9.30 3mepA1 SER 117 HA -0.25 0.12 0.92 -0.75 4.49 4.54 3mepA1 SER 117 HB2 -0.02 0.06 0.11 -0.04 3.95 4.05 3mepA1 SER 117 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 3mepA1 THR 118 H -0.27 0.27 0.27 -0.55 8.28 8.00 3mepA1 THR 118 HA -0.03 0.20 0.83 -0.75 4.39 4.62 3mepA1 THR 118 HB -0.79 0.02 -0.27 -0.04 4.32 3.24 3mepA1 THR 118 HG23 -0.48 -0.01 -0.15 -0.04 1.22 0.53 3mepA1 GLY 119 H -0.03 0.32 0.23 -0.55 8.43 8.41 3mepA1 GLY 119 HA2 -0.05 0.00 0.40 -0.51 4.01 3.86 3mepA1 GLY 119 HA3 -0.01 0.11 0.49 -0.51 4.01 4.08 3mepA1 LEU 120 H -0.00 0.10 0.18 -0.55 8.37 8.10 3mepA1 LEU 120 HA 0.00 0.11 0.54 -0.75 4.35 4.25 3mepA1 LEU 120 HB2 0.00 -0.02 0.14 -0.04 1.64 1.71 3mepA1 LEU 120 HB3 -0.01 0.06 -0.03 -0.04 1.64 1.61 3mepA1 LEU 120 HG -0.01 -0.06 0.08 -0.04 1.64 1.61 3mepA1 LEU 120 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 3mepA1 LEU 120 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87 3mepA1 PHE 121 H 0.07 0.39 0.27 -0.55 8.34 8.51 3mepA1 PHE 121 HA -0.17 0.16 0.87 -0.75 4.62 4.73 3mepA1 PHE 121 HB2 -0.23 -0.06 -0.20 -0.04 3.15 2.61 3mepA1 PHE 121 HB3 -0.15 0.18 -0.01 -0.04 3.06 3.05 3mepA1 PHE 121 HD2 -0.33 0.06 -0.16 -0.04 7.28 6.81 3mepA1 PHE 121 HE2 -0.04 -0.03 -0.61 -0.04 7.38 6.66 3mepA1 PHE 121 HZ 0.10 0.06 -0.19 -0.04 7.32 7.25 3mepA1 PRO 122 HA -0.19 0.16 0.70 -0.51 4.44 4.60 3mepA1 PRO 122 HB2 -0.13 0.01 0.01 -0.04 2.28 2.12 3mepA1 PRO 122 HB3 -0.10 0.01 0.04 -0.04 2.02 1.93 3mepA1 PRO 122 HG2 -0.23 -0.06 0.10 -0.04 2.03 1.80 3mepA1 PRO 122 HG3 -0.04 0.04 0.05 -0.04 2.03 2.04 3mepA1 PRO 122 HD2 -0.40 0.07 0.19 -0.04 3.68 3.51 3mepA1 PRO 122 HD3 -0.08 0.25 0.02 -0.04 3.65 3.79 3mepA1 GLY 123 H -1.17 0.03 -0.03 -0.55 8.43 6.71 3mepA1 GLY 123 HA2 -0.14 0.05 0.33 -0.51 4.01 3.74 3mepA1 GLY 123 HA3 -0.27 -0.03 0.38 -0.51 4.01 3.59 3mepA1 ASN 124 H 0.21 0.21 0.19 -0.55 8.53 8.59 3mepA1 ASN 124 HA 0.19 0.18 0.70 -0.75 4.76 5.08 3mepA1 ASN 124 HB2 0.13 0.01 0.15 -0.04 2.88 3.13 3mepA1 ASN 124 HB3 0.20 0.18 0.30 -0.04 2.79 3.43 3mepA1 ASN 124 HD21 0.07 0.01 -0.05 -0.04 7.03 7.02 3mepA1 ASN 124 HD22 0.09 0.04 0.03 -0.04 7.74 7.86 3mepA1 PRO 125 HA 0.01 0.05 0.27 -0.51 4.44 4.26 3mepA1 PRO 125 HB2 0.28 -0.00 0.01 -0.04 2.28 2.53 3mepA1 PRO 125 HB3 0.17 0.05 0.08 -0.04 2.02 2.28 3mepA1 PRO 125 HG2 0.23 -0.02 0.06 -0.04 2.03 2.25 3mepA1 PRO 125 HG3 0.24 0.07 0.09 -0.04 2.03 2.38 3mepA1 PRO 125 HD2 0.20 0.03 0.29 -0.04 3.68 4.16 3mepA1 PRO 125 HD3 0.28 0.35 0.22 -0.04 3.65 4.46 3mepA1 GLY 126 H 0.21 0.04 -0.49 -0.55 8.43 7.64 3mepA1 GLY 126 HA2 0.17 0.21 0.84 -0.51 4.01 4.72 3mepA1 GLY 126 HA3 0.09 -0.03 0.35 -0.51 4.01 3.92 3mepA1 ASP 127 H 0.29 0.58 -0.25 -0.55 8.40 8.47 3mepA1 ASP 127 HA -0.15 0.26 0.66 -0.75 4.63 4.64 3mepA1 ASP 127 HB2 -0.01 0.05 -0.21 -0.04 2.71 2.50 3mepA1 ASP 127 HB3 0.05 -0.07 0.16 -0.04 2.70 2.80 3mepA1 PHE 128 H -0.38 0.51 0.35 -0.55 8.34 8.27 3mepA1 PHE 128 HA 0.19 0.12 0.85 -0.75 4.62 5.03 3mepA1 PHE 128 HB2 0.40 0.08 0.26 -0.04 3.15 3.85 3mepA1 PHE 128 HB3 0.34 0.04 -0.12 -0.04 3.06 3.28 3mepA1 PHE 128 HD2 0.13 0.08 -0.06 -0.04 7.28 7.39 3mepA1 PHE 128 HE2 0.18 0.02 0.02 -0.04 7.38 7.57 3mepA1 PHE 128 HZ 0.16 0.14 0.10 -0.04 7.32 7.68 3mepA1 TRP 129 H 0.76 0.57 0.33 -0.55 7.97 9.09 3mepA1 TRP 129 HA 0.08 0.40 1.11 -0.75 4.62 5.46 3mepA1 TRP 129 HB2 -0.19 -0.15 0.10 -0.04 3.23 2.95 3mepA1 TRP 129 HB3 0.57 0.10 0.08 -0.04 3.23 3.95 3mepA1 TRP 129 HD1 0.29 0.06 -0.20 -0.04 7.22 7.33 3mepA1 TRP 129 HE1 0.11 0.02 -0.10 -0.04 10.20 10.18 3mepA1 TRP 129 HE3 0.02 0.09 -0.25 -0.04 7.59 7.40 3mepA1 TRP 129 HZ2 0.04 0.01 -0.14 -0.04 7.44 7.31 3mepA1 TRP 129 HZ3 0.03 0.21 -0.48 -0.04 7.13 6.85 3mepA1 TRP 129 HH2 0.02 0.04 -0.21 -0.04 7.19 7.00 3mepA1 ARG 131 HA 0.11 0.17 0.55 -0.75 4.34 4.40 3mepA1 ARG 131 HB2 -0.35 -0.09 -0.01 -0.04 1.90 1.41 3mepA1 ARG 131 HB3 0.09 -0.08 -0.02 -0.04 1.80 1.75 3mepA1 ARG 131 HG2 -0.06 -0.02 -0.36 -0.04 1.67 1.18 3mepA1 ARG 131 HG3 -0.19 0.07 -0.09 -0.04 1.67 1.41 3mepA1 ARG 131 HD2 -0.34 -0.03 -0.14 -0.04 3.22 2.67 3mepA1 ARG 131 HD3 -0.30 -0.03 -0.14 -0.04 3.22 2.71 3mepA1 VAL 132 H 0.19 0.65 0.39 -0.55 8.24 8.92 3mepA1 VAL 132 HA 0.13 0.30 1.14 -0.75 4.13 4.94 3mepA1 VAL 132 HB 0.34 -0.10 0.11 -0.04 2.12 2.44 3mepA1 VAL 132 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.81 3mepA1 VAL 132 HG23 0.26 0.01 -0.17 -0.04 0.95 1.01 3mepA1 THR 133 H -0.01 0.64 0.37 -0.55 8.28 8.73 3mepA1 THR 133 HA -0.14 0.26 1.19 -0.75 4.39 4.95 3mepA1 THR 133 HB -0.06 -0.06 0.18 -0.04 4.32 4.34 3mepA1 THR 133 HG23 -0.11 -0.02 -0.08 -0.04 1.22 0.97 3mepA1 SER 134 H -0.59 0.77 0.28 -0.55 8.46 8.36 3mepA1 SER 134 HA -0.30 0.45 1.07 -0.75 4.49 4.95 3mepA1 SER 134 HB2 -0.70 -0.03 -0.11 -0.04 3.95 3.07 3mepA1 SER 134 HB3 -1.81 -0.02 0.15 -0.04 3.93 2.21 3mepA1 LYS 135 H -0.16 0.35 0.07 -0.55 8.42 8.14 3mepA1 LYS 135 HA -0.14 0.10 0.98 -0.75 4.32 4.51 3mepA1 LYS 135 HB2 -0.07 -0.01 0.08 -0.04 1.87 1.83 3mepA1 LYS 135 HB3 -0.11 -0.00 -0.06 -0.04 1.79 1.58 3mepA1 LYS 135 HG2 -0.07 0.02 0.03 -0.04 1.46 1.39 3mepA1 LYS 135 HG3 -0.05 -0.03 -0.08 -0.04 1.46 1.26 3mepA1 LYS 135 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 3mepA1 LYS 135 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.57 3mepA1 LYS 135 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.85 3mepA1 LYS 135 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 3mepA1 SER 136 H -0.07 0.15 0.14 -0.55 8.46 8.14 3mepA1 SER 136 HA -0.02 0.05 0.34 -0.75 4.49 4.10 3mepA1 SER 136 HB2 -0.02 0.22 0.49 -0.04 3.95 4.60 3mepA1 SER 136 HB3 -0.00 -0.02 0.24 -0.04 3.93 4.10 3mepA1 ASP 137 H 0.01 0.12 0.18 -0.55 8.40 8.17 3mepA1 ASP 137 HA 0.09 0.27 0.76 -0.75 4.63 4.98 3mepA1 ASP 137 HB2 0.05 -0.02 0.07 -0.04 2.71 2.76 3mepA1 ASP 137 HB3 0.11 0.08 0.15 -0.04 2.70 3.00 3mepA1 VAL 138 H -0.01 0.34 -0.14 -0.55 8.24 7.87 3mepA1 VAL 138 HA 0.04 0.23 1.05 -0.75 4.13 4.69 3mepA1 VAL 138 HB -0.02 0.09 0.14 -0.04 2.12 2.29 3mepA1 VAL 138 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 3mepA1 VAL 138 HG23 0.01 -0.04 -0.02 -0.04 0.95 0.85 3mepA1 ILE 139 H 0.05 0.73 0.33 -0.55 8.25 8.81 3mepA1 ILE 139 HA -0.05 0.33 0.99 -0.75 4.18 4.69 3mepA1 ILE 139 HB 0.12 -0.09 -0.07 -0.04 1.89 1.80 3mepA1 ILE 139 HG12 0.15 -0.09 -0.52 -0.04 1.49 0.98 3mepA1 ILE 139 HG13 0.37 -0.03 -0.24 -0.04 1.21 1.27 3mepA1 ILE 139 HG23 0.09 -0.00 -0.26 -0.04 0.93 0.72 3mepA1 ILE 139 HD13 -0.22 0.04 -0.13 -0.04 0.88 0.53 3mepA1 ARG 140 H -0.02 0.65 0.33 -0.55 8.46 8.86 3mepA1 ARG 140 HA 0.05 0.21 1.07 -0.75 4.34 4.91 3mepA1 ARG 140 HB2 0.01 -0.03 0.02 -0.04 1.90 1.85 3mepA1 ARG 140 HB3 -0.01 -0.04 0.20 -0.04 1.80 1.91 3mepA1 ARG 140 HG2 0.05 0.04 -0.29 -0.04 1.67 1.43 3mepA1 ARG 140 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 3mepA1 ARG 140 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3mepA1 ARG 140 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 3mepA1 ILE 141 H 0.11 0.74 0.38 -0.55 8.25 8.93 3mepA1 ILE 141 HA 0.16 0.39 1.21 -0.75 4.18 5.18 3mepA1 ILE 141 HB 0.17 -0.15 0.13 -0.04 1.89 2.00 3mepA1 ILE 141 HG12 0.16 0.08 -0.11 -0.04 1.49 1.58 3mepA1 ILE 141 HG13 0.13 -0.11 -0.41 -0.04 1.21 0.77 3mepA1 ILE 141 HG23 0.25 0.03 -0.14 -0.04 0.93 1.02 3mepA1 ILE 141 HD13 0.17 -0.01 -0.21 -0.04 0.88 0.79 3mepA1 GLN 142 H 0.24 0.87 0.41 -0.55 8.47 9.44 3mepA1 GLN 142 HA 0.25 0.09 0.96 -0.75 4.36 4.90 3mepA1 GLN 142 HB2 0.30 -0.02 -0.07 -0.04 2.15 2.32 3mepA1 GLN 142 HB3 0.26 0.15 -0.14 -0.04 2.02 2.25 3mepA1 GLN 142 HG2 0.12 -0.07 -0.25 -0.04 2.40 2.17 3mepA1 GLN 142 HG3 0.12 -0.14 -0.53 -0.04 2.39 1.80 3mepA1 GLN 142 HE21 0.06 -0.12 -0.05 -0.04 6.97 6.83 3mepA1 GLN 142 HE22 0.17 0.52 -0.03 -0.04 7.69 8.31 3mepA1 TYR 143 H 0.09 0.46 0.22 -0.55 8.29 8.51 3mepA1 TYR 143 HA 0.48 0.34 1.11 -0.75 4.56 5.74 3mepA1 TYR 143 HB2 0.39 0.05 0.18 -0.04 3.06 3.64 3mepA1 TYR 143 HB3 0.30 -0.01 -0.14 -0.04 2.98 3.08 3mepA1 TYR 143 HD2 0.26 -0.01 -0.22 -0.04 7.15 7.14 3mepA1 TYR 143 HE2 0.07 -0.03 -0.09 -0.04 6.85 6.76 3mepA1 SER 144 H 0.50 0.53 0.34 -0.55 8.46 9.29 3mepA1 SER 144 HA -0.34 0.25 0.91 -0.75 4.49 4.56 3mepA1 SER 144 HB2 -2.20 0.20 -0.24 -0.04 3.95 1.67 3mepA1 SER 144 HB3 -1.08 -0.04 0.02 -0.04 3.93 2.79 3mepA1 ILE 145 H -0.07 0.17 0.30 -0.55 8.25 8.09 3mepA1 ILE 145 HA 0.47 0.28 1.09 -0.75 4.18 5.27 3mepA1 ILE 145 HB 0.08 -0.04 0.26 -0.04 1.89 2.16 3mepA1 ILE 145 HG12 -0.04 -0.03 0.11 -0.04 1.49 1.49 3mepA1 ILE 145 HG13 0.00 0.05 -0.31 -0.04 1.21 0.91 3mepA1 ILE 145 HG23 0.06 0.02 0.00 -0.04 0.93 0.97 3mepA1 ILE 145 HD13 -0.05 0.01 -0.03 -0.04 0.88 0.77 3mepA1 ASP 146 H -0.24 -0.11 0.20 -0.55 8.40 7.70 3mepA1 ASP 146 HA 0.08 0.35 0.93 -0.75 4.63 5.24 3mepA1 ASP 146 HB2 -0.12 0.07 0.17 -0.04 2.71 2.79 3mepA1 ASP 146 HB3 -0.05 0.10 -0.03 -0.04 2.70 2.68 3mepA1 GLY 147 H -1.00 -0.01 -0.02 -0.55 8.43 6.85 3mepA1 GLY 147 HA2 -1.90 0.06 0.21 -0.51 4.01 1.88 3mepA1 GLY 147 HA3 -1.65 0.17 0.41 -0.51 4.01 2.43 3mepA1 LYS 148 H -0.56 -0.21 -0.37 -0.55 8.42 6.72 3mepA1 LYS 148 HA -0.06 0.28 0.90 -0.75 4.32 4.69 3mepA1 LYS 148 HB2 -0.17 -0.09 -0.00 -0.04 1.87 1.57 3mepA1 LYS 148 HB3 -0.08 0.02 -0.02 -0.04 1.79 1.66 3mepA1 LYS 148 HG2 -0.12 0.07 -0.19 -0.04 1.46 1.19 3mepA1 LYS 148 HG3 -0.22 0.17 -0.24 -0.04 1.46 1.14 3mepA1 LYS 148 HD2 -0.08 -0.05 -0.03 -0.04 1.69 1.49 3mepA1 LYS 148 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 3mepA1 LYS 148 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 3mepA1 LYS 148 HE3 -0.07 0.06 -0.00 -0.04 2.99 2.94 3mepA1 ASN 149 H -0.41 -0.10 0.12 -0.55 8.53 7.59 3mepA1 ASN 149 HA -0.08 0.21 0.88 -0.75 4.76 5.02 3mepA1 ASN 149 HB2 -0.21 -0.11 0.17 -0.04 2.88 2.68 3mepA1 ASN 149 HB3 -0.13 0.07 0.00 -0.04 2.79 2.69 3mepA1 ASN 149 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.93 3mepA1 ASN 149 HD22 -0.04 0.03 -0.00 -0.04 7.74 7.68 3mepA1 TRP 150 H 0.15 0.16 0.04 -0.55 7.97 7.77 3mepA1 TRP 150 HA -0.12 0.52 1.12 -0.75 4.62 5.38 3mepA1 TRP 150 HB2 -0.04 -0.05 0.09 -0.04 3.23 3.19 3mepA1 TRP 150 HB3 -0.02 0.07 -0.07 -0.04 3.23 3.17 3mepA1 TRP 150 HD1 -0.07 0.06 -0.19 -0.04 7.22 6.97 3mepA1 TRP 150 HE1 -0.15 0.13 -0.34 -0.04 10.20 9.80 3mepA1 TRP 150 HE3 0.10 0.11 -0.52 -0.04 7.59 7.24 3mepA1 TRP 150 HZ2 -0.32 0.12 -0.14 -0.04 7.44 7.05 3mepA1 TRP 150 HZ3 0.27 0.05 -0.36 -0.04 7.13 7.05 3mepA1 TRP 150 HH2 0.08 -0.00 -0.09 -0.04 7.19 7.14 3mepA1 PRO 151 HA -0.03 -0.02 0.50 -0.51 4.44 4.39 3mepA1 PRO 151 HB2 -0.13 0.16 0.01 -0.04 2.28 2.27 3mepA1 PRO 151 HB3 -0.12 -0.05 0.10 -0.04 2.02 1.91 3mepA1 PRO 151 HG2 -1.51 0.03 0.05 -0.04 2.03 0.55 3mepA1 PRO 151 HG3 -0.58 -0.05 0.03 -0.04 2.03 1.39 3mepA1 PRO 151 HD2 -0.45 0.46 0.32 -0.04 3.68 3.97 3mepA1 PRO 151 HD3 -0.25 -0.06 -0.12 -0.04 3.65 3.18 3mepA1 LEU 152 H 0.04 0.03 0.19 -0.55 8.37 8.09 3mepA1 LEU 152 HA 0.11 0.15 0.58 -0.75 4.35 4.43 3mepA1 LEU 152 HB2 0.06 -0.01 0.10 -0.04 1.64 1.75 3mepA1 LEU 152 HB3 0.06 -0.04 0.07 -0.04 1.64 1.69 3mepA1 LEU 152 HG 0.09 0.01 -0.33 -0.04 1.64 1.36 3mepA1 LEU 152 HD13 0.08 0.05 -0.02 -0.04 0.93 1.00 3mepA1 LEU 152 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 3mepA1 LEU 153 H 0.16 0.59 0.44 -0.55 8.37 9.01 3mepA1 LEU 153 HA 0.21 0.14 0.83 -0.75 4.35 4.78 3mepA1 LEU 153 HB2 0.39 -0.02 -0.20 -0.04 1.64 1.77 3mepA1 LEU 153 HB3 0.24 0.04 -0.07 -0.04 1.64 1.81 3mepA1 LEU 153 HG 0.19 -0.06 -0.31 -0.04 1.64 1.42 3mepA1 LEU 153 HD13 0.20 -0.00 -0.19 -0.04 0.93 0.90 3mepA1 LEU 153 HD23 0.26 0.01 -0.22 -0.04 0.89 0.90 3mepA1 ARG 154 H 0.14 0.42 0.37 -0.55 8.46 8.84 3mepA1 ARG 154 HA 0.09 0.13 0.67 -0.75 4.34 4.47 3mepA1 ARG 154 HB2 0.13 0.10 -0.25 -0.04 1.90 1.83 3mepA1 ARG 154 HB3 0.14 -0.03 -0.06 -0.04 1.80 1.80 3mepA1 ARG 154 HG2 0.11 -0.02 -0.16 -0.04 1.67 1.56 3mepA1 ARG 154 HG3 0.09 -0.01 -0.23 -0.04 1.67 1.47 3mepA1 ARG 154 HD2 0.06 0.00 -0.06 -0.04 3.22 3.18 3mepA1 ARG 154 HD3 0.07 0.04 0.07 -0.04 3.22 3.37 3mepA1 LEU 155 H 0.06 0.25 0.10 -0.55 8.37 8.24 3mepA1 LEU 155 HA 0.06 0.34 0.98 -0.75 4.35 4.98 3mepA1 LEU 155 HB2 0.05 -0.02 -0.05 -0.04 1.64 1.57 3mepA1 LEU 155 HB3 0.04 -0.03 0.16 -0.04 1.64 1.77 3mepA1 LEU 155 HG 0.03 0.02 -0.13 -0.04 1.64 1.52 3mepA1 LEU 155 HD13 0.03 0.06 0.06 -0.04 0.93 1.04 3mepA1 LEU 155 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 3mepA1 CYS 156 H 0.06 0.56 0.29 -0.55 8.50 8.86 3mepA1 CYS 156 HA 0.03 0.14 0.75 -0.75 4.58 4.75 3mepA1 CYS 156 HB2 0.03 -0.02 0.17 -0.04 2.97 3.10 3mepA1 CYS 156 HB3 0.04 0.01 -0.13 -0.04 2.97 2.85 3mepA1 THR 157 H 0.03 0.19 0.18 -0.55 8.28 8.13 3mepA1 THR 157 HA 0.08 0.23 1.14 -0.75 4.39 5.09 3mepA1 THR 157 HB 0.05 0.10 0.09 -0.04 4.32 4.53 3mepA1 THR 157 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 3mepA1 TRP 158 H 0.27 0.62 0.13 -0.55 7.97 8.44 3mepA1 TRP 158 HA -0.02 0.02 0.28 -0.75 4.62 4.14 3mepA1 TRP 158 HB2 -0.02 0.01 -0.12 -0.04 3.23 3.05 3mepA1 TRP 158 HB3 -0.01 0.01 0.03 -0.04 3.23 3.21 3mepA1 TRP 158 HD1 0.01 0.08 -0.33 -0.04 7.22 6.94 3mepA1 TRP 158 HE1 0.04 0.17 -0.26 -0.04 10.20 10.10 3mepA1 TRP 158 HE3 -0.00 -0.00 -0.13 -0.04 7.59 7.42 3mepA1 TRP 158 HZ2 0.07 0.11 -0.29 -0.04 7.44 7.30 3mepA1 TRP 158 HZ3 -0.00 0.01 -0.16 -0.04 7.13 6.93 3mepA1 TRP 158 HH2 0.04 0.03 -0.61 -0.04 7.19 6.61 3mepA1 PRO 159 HA -0.32 0.16 0.65 -0.51 4.44 4.43 3mepA1 PRO 159 HB2 -0.42 -0.04 0.13 -0.04 2.28 1.91 3mepA1 PRO 159 HB3 -0.30 0.02 0.06 -0.04 2.02 1.76 3mepA1 PRO 159 HG2 -0.97 -0.05 -0.08 -0.04 2.03 0.89 3mepA1 PRO 159 HG3 -0.44 0.06 -0.09 -0.04 2.03 1.51 3mepA1 PRO 159 HD2 -0.56 0.04 0.08 -0.04 3.68 3.20 3mepA1 PRO 159 HD3 -0.15 0.22 0.09 -0.04 3.65 3.77 3mepA1 GLY 160 H -2.64 0.04 -0.27 -0.55 8.43 5.02 3mepA1 GLY 160 HA2 -0.39 0.09 0.61 -0.51 4.01 3.81 3mepA1 GLY 160 HA3 -0.60 -0.01 0.28 -0.51 4.01 3.17 3mepA1 THR 161 H 0.25 0.12 0.02 -0.55 8.28 8.12 3mepA1 THR 161 HA 0.14 0.25 0.79 -0.75 4.39 4.81 3mepA1 THR 161 HB 0.09 -0.12 0.19 -0.04 4.32 4.45 3mepA1 THR 161 HG23 0.04 0.01 -0.08 -0.04 1.22 1.14 3mepA1 ARG 162 H 0.12 0.06 0.12 -0.55 8.46 8.20 3mepA1 ARG 162 HA 0.11 0.13 0.40 -0.75 4.34 4.22 3mepA1 ARG 162 HB2 0.07 -0.08 0.19 -0.04 1.90 2.04 3mepA1 ARG 162 HB3 0.06 0.03 -0.02 -0.04 1.80 1.83 3mepA1 ARG 162 HG2 0.06 -0.03 0.04 -0.04 1.67 1.70 3mepA1 ARG 162 HG3 0.04 -0.02 0.05 -0.04 1.67 1.69 3mepA1 ARG 162 HD2 0.03 0.09 0.08 -0.04 3.22 3.38 3mepA1 ARG 162 HD3 0.05 0.06 0.11 -0.04 3.22 3.40 3mepA1 LYS 163 H 0.12 -0.04 -0.01 -0.55 8.42 7.94 3mepA1 LYS 163 HA 0.06 0.16 0.52 -0.75 4.32 4.31 3mepA1 LYS 163 HB2 0.12 -0.06 0.13 -0.04 1.87 2.02 3mepA1 LYS 163 HB3 0.11 0.05 -0.07 -0.04 1.79 1.83 3mepA1 LYS 163 HG2 0.05 0.03 -0.07 -0.04 1.46 1.43 3mepA1 LYS 163 HG3 0.07 -0.08 0.03 -0.04 1.46 1.43 3mepA1 LYS 163 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 3mepA1 LYS 163 HD3 0.07 0.03 -0.06 -0.04 1.68 1.68 3mepA1 LYS 163 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 3mepA1 LYS 163 HE3 0.03 0.01 -0.05 -0.04 2.99 2.95 3mepA1 ARG 164 H 0.01 0.68 0.45 -0.55 8.46 9.05 3mepA1 ARG 164 HA 0.18 0.28 0.90 -0.75 4.34 4.95 3mepA1 ARG 164 HB2 -0.10 -0.01 0.07 -0.04 1.90 1.82 3mepA1 ARG 164 HB3 -0.43 -0.06 -0.08 -0.04 1.80 1.19 3mepA1 ARG 164 HG2 -0.51 -0.01 -0.31 -0.04 1.67 0.81 3mepA1 ARG 164 HG3 -0.14 0.27 -0.19 -0.04 1.67 1.58 3mepA1 ARG 164 HD2 -0.32 -0.03 -0.11 -0.04 3.22 2.71 3mepA1 ARG 164 HD3 -1.53 -0.10 -0.16 -0.04 3.22 1.39 3mepA1 PHE 165 H 0.27 0.64 0.26 -0.55 8.34 8.96 3mepA1 PHE 165 HA -0.10 0.18 0.69 -0.75 4.62 4.64 3mepA1 PHE 165 HB2 0.08 0.03 -0.09 -0.04 3.15 3.13 3mepA1 PHE 165 HB3 0.15 -0.18 0.11 -0.04 3.06 3.10 3mepA1 PHE 165 HD2 0.03 -0.04 -0.36 -0.04 7.28 6.86 3mepA1 PHE 165 HE2 -0.11 -0.00 -0.41 -0.04 7.38 6.82 3mepA1 PHE 165 HZ -0.21 0.27 -0.33 -0.04 7.32 7.01 3mepA1 ILE 166 H -0.68 0.62 0.27 -0.55 8.25 7.91 3mepA1 ILE 166 HA -0.30 0.30 1.09 -0.75 4.18 4.53 3mepA1 ILE 166 HB -0.77 -0.01 -0.07 -0.04 1.89 1.00 3mepA1 ILE 166 HG12 -0.87 -0.05 -0.08 -0.04 1.49 0.45 3mepA1 ILE 166 HG13 -1.57 -0.01 -0.25 -0.04 1.21 -0.65 3mepA1 ILE 166 HG23 -0.89 0.02 0.07 -0.04 0.93 0.09 3mepA1 ILE 166 HD13 -0.21 0.03 0.03 -0.04 0.88 0.69 3mepA1 GLY 167 H -0.32 0.52 0.33 -0.55 8.43 8.41 3mepA1 GLY 167 HA2 -0.56 0.04 0.53 -0.51 4.01 3.51 3mepA1 GLY 167 HA3 -0.27 0.08 0.22 -0.51 4.01 3.53 3mepA1 VAL 168 H -0.13 0.50 0.25 -0.55 8.24 8.32 3mepA1 VAL 168 HA -0.09 0.28 0.75 -0.75 4.13 4.31 3mepA1 VAL 168 HB -2.24 0.06 0.12 -0.04 2.12 0.02 3mepA1 VAL 168 HG13 -0.07 -0.01 -0.03 -0.04 0.97 0.82 3mepA1 VAL 168 HG23 -0.36 0.04 0.12 -0.04 0.95 0.70 3mepA1 CYS 170 HA 0.27 0.04 0.37 -0.75 4.58 4.51 3mepA1 CYS 170 HB2 0.38 -0.06 0.04 -0.04 2.97 3.29 3mepA1 CYS 170 HB3 0.29 -0.04 0.01 -0.04 2.97 3.19 3mepA1 CYS 171 H 0.16 0.75 0.31 -0.55 8.50 9.17 3mepA1 CYS 171 HA -0.07 0.12 0.92 -0.75 4.58 4.80 3mepA1 CYS 171 HB2 0.10 -0.04 0.06 -0.04 2.97 3.05 3mepA1 CYS 171 HB3 -0.03 0.15 -0.06 -0.04 2.97 2.99 3mepA1 SER 172 H -0.08 0.24 0.05 -0.55 8.46 8.12 3mepA1 SER 172 HA 0.04 0.11 0.79 -0.75 4.49 4.67 3mepA1 SER 172 HB2 -0.00 0.19 0.07 -0.04 3.95 4.16 3mepA1 SER 172 HB3 -0.01 0.08 -0.19 -0.04 3.93 3.77 3mepA1 PRO 173 HA -0.13 0.06 0.26 -0.51 4.44 4.13 3mepA1 PRO 173 HB2 0.11 0.02 -0.03 -0.04 2.28 2.34 3mepA1 PRO 173 HB3 -0.11 -0.03 -0.04 -0.04 2.02 1.80 3mepA1 PRO 173 HG2 0.03 0.12 0.05 -0.04 2.03 2.19 3mepA1 PRO 173 HG3 -0.06 0.01 0.05 -0.04 2.03 1.99 3mepA1 PRO 173 HD2 0.11 0.09 -0.21 -0.04 3.68 3.63 3mepA1 PRO 173 HD3 0.04 0.04 -0.41 -0.04 3.65 3.28 3mepA1 LYS 174 H 0.05 0.14 -0.20 -0.55 8.42 7.86 3mepA1 LYS 174 HA 0.00 0.26 0.99 -0.75 4.32 4.82 3mepA1 LYS 174 HB2 0.04 0.03 0.00 -0.04 1.87 1.91 3mepA1 LYS 174 HB3 0.03 -0.04 0.14 -0.04 1.79 1.89 3mepA1 LYS 174 HG2 0.30 0.01 -0.24 -0.04 1.46 1.49 3mepA1 LYS 174 HG3 0.14 -0.08 -0.07 -0.04 1.46 1.40 3mepA1 LYS 174 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.66 3mepA1 LYS 174 HD3 0.04 0.20 -0.18 -0.04 1.68 1.70 3mepA1 LYS 174 HE2 0.16 -0.01 -0.17 -0.04 2.99 2.93 3mepA1 LYS 174 HE3 0.29 -0.04 -0.09 -0.04 2.99 3.10 3mepA1 ARG 175 H -0.00 0.15 -0.24 -0.55 8.46 7.82 3mepA1 ARG 175 HA -0.01 0.22 0.75 -0.75 4.34 4.54 3mepA1 ARG 175 HB2 -0.01 -0.02 0.18 -0.04 1.90 2.01 3mepA1 ARG 175 HB3 0.00 0.02 -0.15 -0.04 1.80 1.63 3mepA1 ARG 175 HG2 0.02 -0.08 -0.13 -0.04 1.67 1.44 3mepA1 ARG 175 HG3 0.00 0.03 -0.37 -0.04 1.67 1.29 3mepA1 ARG 175 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.08 3mepA1 ARG 175 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.12 3mepA1 LYS 176 H -0.01 0.34 0.17 -0.55 8.42 8.37 3mepA1 LYS 176 HA -0.00 0.22 0.37 -0.75 4.32 4.16 3mepA1 LYS 176 HB2 -0.01 -0.00 -0.18 -0.04 1.87 1.63 3mepA1 LYS 176 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 3mepA1 LYS 176 HG2 0.02 0.11 -0.18 -0.04 1.46 1.37 3mepA1 LYS 176 HG3 0.00 -0.07 0.01 -0.04 1.46 1.37 3mepA1 LYS 176 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 3mepA1 LYS 176 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 3mepA1 LYS 176 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.84 3mepA1 LYS 176 HE3 0.01 0.02 -0.14 -0.04 2.99 2.85 3mepA1 GLY 177 H 0.02 0.61 0.05 -0.55 8.43 8.56 3mepA1 GLY 177 HA2 0.01 0.07 0.26 -0.51 4.01 3.83 3mepA1 GLY 177 HA3 -0.01 0.14 0.61 -0.51 4.01 4.24 3mepA1 LEU 178 H -0.00 0.04 -0.18 -0.55 8.37 7.68 3mepA1 LEU 178 HA -0.08 0.08 0.43 -0.75 4.35 4.03 3mepA1 LEU 178 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 3mepA1 LEU 178 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 3mepA1 LEU 178 HG -0.10 0.03 -0.41 -0.04 1.64 1.12 3mepA1 LEU 178 HD13 -0.31 -0.03 -0.22 -0.04 0.93 0.32 3mepA1 LEU 178 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 3mepA1 SER 179 H -0.11 0.13 0.28 -0.55 8.46 8.21 3mepA1 SER 179 HA -0.04 0.30 0.96 -0.75 4.49 4.95 3mepA1 SER 179 HB2 -0.07 0.06 0.07 -0.04 3.95 3.97 3mepA1 SER 179 HB3 -0.10 -0.06 0.20 -0.04 3.93 3.92 3mepA1 ALA 180 H -0.04 0.71 0.33 -0.55 8.40 8.85 3mepA1 ALA 180 HA -0.30 0.20 1.04 -0.75 4.34 4.52 3mepA1 ALA 180 HB3 -0.19 -0.00 -0.00 -0.04 1.41 1.17 3mepA1 GLU 181 H -0.39 0.59 0.25 -0.55 8.60 8.51 3mepA1 GLU 181 HA -0.18 0.24 1.08 -0.75 4.29 4.68 3mepA1 GLU 181 HB2 -0.15 -0.03 0.04 -0.04 2.09 1.91 3mepA1 GLU 181 HB3 -0.21 0.03 0.21 -0.04 1.99 1.98 3mepA1 GLU 181 HG2 -0.11 0.03 -0.27 -0.04 2.34 1.96 3mepA1 GLU 181 HG3 -0.07 -0.05 -0.06 -0.04 2.34 2.12 3mepA1 PHE 182 H 0.05 0.70 0.43 -0.55 8.34 8.97 3mepA1 PHE 182 HA -0.09 0.41 1.12 -0.75 4.62 5.31 3mepA1 PHE 182 HB2 0.02 -0.07 0.24 -0.04 3.15 3.29 3mepA1 PHE 182 HB3 0.01 0.00 0.05 -0.04 3.06 3.08 3mepA1 PHE 182 HD2 0.02 0.09 -0.07 -0.04 7.28 7.27 3mepA1 PHE 182 HE2 0.09 0.01 -0.04 -0.04 7.38 7.40 3mepA1 PHE 182 HZ 0.12 -0.01 0.02 -0.04 7.32 7.41 3mepA1 THR 183 H -0.03 0.58 0.34 -0.55 8.28 8.62 3mepA1 THR 183 HA 0.03 0.22 0.91 -0.75 4.39 4.80 3mepA1 THR 183 HB -0.00 -0.08 0.19 -0.04 4.32 4.39 3mepA1 THR 183 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 3mepA1 GLU 184 H 0.03 0.21 0.19 -0.55 8.60 8.49 3mepA1 GLU 184 HA 0.06 0.05 0.34 -0.75 4.29 3.99 3mepA1 GLU 184 HB2 0.13 0.04 -0.18 -0.04 2.09 2.04 3mepA1 GLU 184 HB3 0.19 0.03 0.16 -0.04 1.99 2.33 3mepA1 GLU 184 HG2 0.12 0.03 0.04 -0.04 2.34 2.49 3mepA1 GLU 184 HG3 0.08 -0.06 -0.02 -0.04 2.34 2.31 3mepA1 ILE 185 H 0.02 -0.01 -0.28 -0.55 8.25 7.43 3mepA1 ILE 185 HA -0.14 0.29 0.68 -0.75 4.18 4.25 3mepA1 ILE 185 HB 0.02 -0.04 0.03 -0.04 1.89 1.86 3mepA1 ILE 185 HG12 0.00 0.04 -0.07 -0.04 1.49 1.42 3mepA1 ILE 185 HG13 0.05 -0.09 -0.32 -0.04 1.21 0.81 3mepA1 ILE 185 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3mepA1 ILE 185 HD13 0.11 -0.00 -0.11 -0.04 0.88 0.84 3mepA1 LEU 186 H -0.29 0.52 0.31 -0.55 8.37 8.36 3mepA1 LEU 186 HA -0.03 0.09 0.79 -0.75 4.35 4.45 3mepA1 LEU 186 HB2 -0.03 0.06 -0.30 -0.04 1.64 1.33 3mepA1 LEU 186 HB3 -0.07 -0.04 0.11 -0.04 1.64 1.60 3mepA1 LEU 186 HG -0.01 0.02 0.03 -0.04 1.64 1.64 3mepA1 LEU 186 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3mepA1 LEU 186 HD23 -0.02 0.01 -0.30 -0.04 0.89 0.54 3mepA1 LEU 187 H 0.02 0.19 0.13 -0.55 8.37 8.17 3mepA1 LEU 187 HA 0.19 0.22 0.99 -0.75 4.35 4.99 3mepA1 LEU 187 HB2 0.21 -0.03 0.04 -0.04 1.64 1.81 3mepA1 LEU 187 HB3 0.02 -0.02 0.15 -0.04 1.64 1.75 3mepA1 LEU 187 HG -0.05 0.03 -0.18 -0.04 1.64 1.40 3mepA1 LEU 187 HD13 -0.26 0.02 -0.06 -0.04 0.93 0.59 3mepA1 LEU 187 HD23 -0.22 -0.00 -0.06 -0.04 0.89 0.57 3mepA1 THR 188 H 0.11 0.56 0.33 -0.55 8.28 8.74 3mepA1 THR 188 HA 0.03 0.09 0.61 -0.75 4.39 4.37 3mepA1 THR 188 HB 0.01 0.06 -0.21 -0.04 4.32 4.13 3mepA1 THR 188 HG23 0.00 0.08 -0.15 -0.04 1.22 1.10 3mepA1 THR 189 H 0.01 0.08 0.15 -0.55 8.28 7.98 3mepA1 THR 189 HA 0.03 0.15 0.40 -0.75 4.39 4.22 3mepA1 THR 189 HB -0.01 0.02 0.02 -0.04 4.32 4.31 3mepA1 THR 189 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 3mepA1 PRO 190 HA -0.05 0.15 -0.00 -0.51 4.44 4.03 3mepA1 PRO 190 HB2 -0.07 0.02 -0.03 -0.04 2.28 2.15 3mepA1 PRO 190 HB3 -0.11 0.09 -0.13 -0.04 2.02 1.83 3mepA1 PRO 190 HG2 -0.04 0.02 -0.03 -0.04 2.03 1.94 3mepA1 PRO 190 HG3 -0.07 -0.01 -0.00 -0.04 2.03 1.91 3mepA1 PRO 190 HD2 -0.02 0.06 0.05 -0.04 3.68 3.74 3mepA1 PRO 190 HD3 -0.03 0.15 -0.29 -0.04 3.65 3.44