============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 7 1.040 38.314 20.556 15.347 -99.200 -91.000 TRP6 7 1.020 37.506 19.633 13.430 -99.200 -91.000 TYR 19 0.840 34.930 25.111 6.440 -99.200 -91.000 TRP 20 1.040 35.773 27.785 10.243 -99.200 -91.000 TRP6 20 1.020 34.042 28.669 11.547 -99.200 -91.000 HIS 22 0.900 32.220 20.862 7.607 -99.200 -91.000 TYR 55 0.840 39.856 29.129 17.554 -99.200 -91.000 TYR 63 0.840 31.911 32.892 14.344 -99.200 -91.000 TYR 67 0.840 27.264 20.755 13.062 -99.200 -91.000 TYR 73 0.840 17.444 12.990 -3.081 -99.200 -91.000 TYR 91 0.840 22.933 12.113 29.883 -99.200 -91.000 PHE 95 1.000 24.982 21.593 23.970 -99.200 -91.000 TRP 101 1.040 20.020 16.542 15.453 -99.200 -91.000 TRP6 101 1.020 18.172 16.730 16.909 -99.200 -91.000 PHE 103 1.000 12.915 14.930 15.140 -99.200 -91.000 TYR 112 0.840 22.657 12.317 7.275 -99.200 -91.000 HIS 113 0.900 21.616 13.464 -0.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2mtaL1 THR 7 HA 0.03 -0.07 0.10 -0.75 4.39 3.69 2mtaL1 THR 7 HB 0.05 0.12 -0.05 -0.04 4.32 4.40 2mtaL1 THR 7 HG23 0.02 -0.02 0.04 -0.04 1.22 1.22 2mtaL1 ASP 8 H 0.03 0.04 0.08 -0.55 8.40 8.01 2mtaL1 ASP 8 HA 0.03 0.14 0.70 -0.75 4.63 4.74 2mtaL1 ASP 8 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 2mtaL1 ASP 8 HB3 0.03 -0.03 0.17 -0.04 2.70 2.84 2mtaL1 PRO 9 HA 0.06 0.13 0.29 -0.51 4.44 4.41 2mtaL1 PRO 9 HB2 0.03 0.04 0.01 -0.04 2.28 2.32 2mtaL1 PRO 9 HB3 0.04 0.07 0.08 -0.04 2.02 2.16 2mtaL1 PRO 9 HG2 0.03 -0.03 0.09 -0.04 2.03 2.07 2mtaL1 PRO 9 HG3 0.02 0.05 0.08 -0.04 2.03 2.15 2mtaL1 PRO 9 HD2 0.03 0.01 0.22 -0.04 3.68 3.89 2mtaL1 PRO 9 HD3 0.03 0.27 0.21 -0.04 3.65 4.12 2mtaL1 ARG 10 H 0.03 0.03 -0.16 -0.55 8.46 7.81 2mtaL1 ARG 10 HA 0.03 0.11 0.48 -0.75 4.34 4.21 2mtaL1 ARG 10 HB2 0.03 -0.05 -0.03 -0.04 1.90 1.80 2mtaL1 ARG 10 HB3 0.02 -0.01 0.03 -0.04 1.80 1.81 2mtaL1 ARG 10 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 2mtaL1 ARG 10 HG3 0.02 -0.05 0.01 -0.04 1.67 1.62 2mtaL1 ARG 10 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 2mtaL1 ARG 10 HD3 0.02 -0.00 0.00 -0.04 3.22 3.19 2mtaL1 ALA 11 H 0.05 0.29 -0.42 -0.55 8.40 7.77 2mtaL1 ALA 11 HA 0.04 -0.01 0.35 -0.75 4.34 3.97 2mtaL1 ALA 11 HB3 0.05 -0.02 0.09 -0.04 1.41 1.49 2mtaL1 LYS 12 H 0.06 0.01 0.13 -0.55 8.42 8.06 2mtaL1 LYS 12 HA 0.12 0.09 0.50 -0.75 4.32 4.27 2mtaL1 LYS 12 HB2 0.06 -0.04 0.13 -0.04 1.87 1.98 2mtaL1 LYS 12 HB3 0.07 -0.01 0.02 -0.04 1.79 1.82 2mtaL1 LYS 12 HG2 0.16 0.15 0.07 -0.04 1.46 1.81 2mtaL1 LYS 12 HG3 0.10 -0.01 0.11 -0.04 1.46 1.62 2mtaL1 LYS 12 HD2 0.05 -0.03 0.04 -0.04 1.69 1.70 2mtaL1 LYS 12 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 2mtaL1 LYS 12 HE2 0.04 -0.04 0.03 -0.04 2.99 2.97 2mtaL1 LYS 12 HE3 0.09 0.08 0.05 -0.04 2.99 3.17 2mtaL1 TRP 13 H 0.31 0.09 0.16 -0.55 7.97 7.98 2mtaL1 TRP 13 HA 0.04 0.10 0.49 -0.75 4.62 4.50 2mtaL1 TRP 13 HB2 0.05 0.05 0.11 -0.04 3.23 3.40 2mtaL1 TRP 13 HB3 0.05 -0.06 0.21 -0.04 3.23 3.39 2mtaL1 TRP 13 HD1 0.09 -0.04 0.01 -0.04 7.22 7.25 2mtaL1 TRP 13 HE1 0.15 -0.02 0.03 -0.04 10.20 10.32 2mtaL1 TRP 13 HE3 0.06 0.02 -0.04 -0.04 7.59 7.59 2mtaL1 TRP 13 HZ2 0.11 -0.01 -0.26 -0.04 7.44 7.23 2mtaL1 TRP 13 HZ3 0.09 0.09 -0.11 -0.04 7.13 7.15 2mtaL1 TRP 13 HH2 0.12 0.18 -0.29 -0.04 7.19 7.16 2mtaL1 VAL 14 H -0.13 0.21 0.11 -0.55 8.24 7.88 2mtaL1 VAL 14 HA -0.14 0.23 1.00 -0.75 4.13 4.46 2mtaL1 VAL 14 HB -0.12 -0.05 0.16 -0.04 2.12 2.06 2mtaL1 VAL 14 HG13 -0.08 0.04 -0.01 -0.04 0.97 0.88 2mtaL1 VAL 14 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.81 2mtaL1 PRO 15 HA -0.97 0.19 0.56 -0.51 4.44 3.71 2mtaL1 PRO 15 HB2 -0.04 -0.04 0.11 -0.04 2.28 2.27 2mtaL1 PRO 15 HB3 -0.13 0.03 0.11 -0.04 2.02 1.99 2mtaL1 PRO 15 HG2 0.00 -0.06 0.07 -0.04 2.03 1.99 2mtaL1 PRO 15 HG3 0.24 0.07 0.11 -0.04 2.03 2.41 2mtaL1 PRO 15 HD2 -0.10 0.06 0.22 -0.04 3.68 3.82 2mtaL1 PRO 15 HD3 -0.33 0.22 0.00 -0.04 3.65 3.50 2mtaL1 GLN 16 H -0.18 0.60 0.42 -0.55 8.47 8.77 2mtaL1 GLN 16 HA -0.06 0.19 0.60 -0.75 4.36 4.34 2mtaL1 GLN 16 HB2 0.01 -0.16 0.17 -0.04 2.15 2.13 2mtaL1 GLN 16 HB3 -0.06 0.16 0.06 -0.04 2.02 2.14 2mtaL1 GLN 16 HG2 -0.01 0.05 -0.03 -0.04 2.40 2.36 2mtaL1 GLN 16 HG3 -0.07 0.22 -0.08 -0.04 2.39 2.42 2mtaL1 GLN 16 HE21 0.10 0.19 0.11 -0.04 6.97 7.33 2mtaL1 GLN 16 HE22 0.06 0.02 -0.09 -0.04 7.69 7.63 2mtaL1 ASP 17 H 0.04 0.24 0.05 -0.55 8.40 8.18 2mtaL1 ASP 17 HA 0.40 0.14 0.68 -0.75 4.63 5.09 2mtaL1 ASP 17 HB2 -0.00 -0.01 -0.07 -0.04 2.71 2.59 2mtaL1 ASP 17 HB3 0.04 0.05 0.10 -0.04 2.70 2.84 2mtaL1 ASN 18 H 0.15 0.02 -0.08 -0.55 8.53 8.07 2mtaL1 ASN 18 HA 0.07 0.31 1.03 -0.75 4.76 5.42 2mtaL1 ASN 18 HB2 0.03 0.05 0.09 -0.04 2.88 3.00 2mtaL1 ASN 18 HB3 0.03 0.03 -0.05 -0.04 2.79 2.76 2mtaL1 ASN 18 HD21 0.01 0.06 0.01 -0.04 7.03 7.07 2mtaL1 ASN 18 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2mtaL1 ASP 19 H 0.12 0.06 -0.04 -0.55 8.40 8.01 2mtaL1 ASP 19 HA -0.06 0.18 0.84 -0.75 4.63 4.84 2mtaL1 ASP 19 HB2 0.01 0.11 -0.30 -0.04 2.71 2.48 2mtaL1 ASP 19 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 2mtaL1 ILE 20 H -0.25 0.24 0.07 -0.55 8.25 7.77 2mtaL1 ILE 20 HA -0.84 0.10 0.02 -0.75 4.18 2.70 2mtaL1 ILE 20 HB -0.44 0.05 0.11 -0.04 1.89 1.57 2mtaL1 ILE 20 HG12 -0.16 -0.01 -0.04 -0.04 1.49 1.24 2mtaL1 ILE 20 HG13 -0.12 0.06 -0.50 -0.04 1.21 0.61 2mtaL1 ILE 20 HG23 -0.79 0.00 -0.02 -0.04 0.93 0.08 2mtaL1 ILE 20 HD13 -0.11 0.01 -0.09 -0.04 0.88 0.66 2mtaL1 GLN 21 H -0.04 0.06 -0.50 -0.55 8.47 7.44 2mtaL1 GLN 21 HA 0.04 0.21 0.82 -0.75 4.36 4.68 2mtaL1 GLN 21 HB2 -0.00 -0.02 -0.06 -0.04 2.15 2.03 2mtaL1 GLN 21 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2mtaL1 GLN 21 HG2 -0.02 0.04 -0.22 -0.04 2.40 2.16 2mtaL1 GLN 21 HG3 -0.04 -0.11 -0.19 -0.04 2.39 2.01 2mtaL1 GLN 21 HE21 -0.01 0.05 -0.10 -0.04 6.97 6.86 2mtaL1 GLN 21 HE22 -0.02 -0.00 -0.23 -0.04 7.69 7.40 2mtaL1 ALA 22 H 0.07 0.36 -0.05 -0.55 8.40 8.23 2mtaL1 ALA 22 HA 0.09 0.15 0.79 -0.75 4.34 4.62 2mtaL1 ALA 22 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 2mtaL1 CYS 23 H 0.14 0.20 0.11 -0.55 8.50 8.40 2mtaL1 CYS 23 HA 0.30 0.13 0.42 -0.75 4.58 4.68 2mtaL1 CYS 23 HB2 0.17 -0.02 0.03 -0.04 2.97 3.10 2mtaL1 CYS 23 HB3 0.23 0.05 -0.01 -0.04 2.97 3.19 2mtaL1 ASP 24 H 0.13 0.02 -0.26 -0.55 8.40 7.75 2mtaL1 ASP 24 HA -0.01 0.32 0.86 -0.75 4.63 5.05 2mtaL1 ASP 24 HB2 -0.52 0.11 0.19 -0.04 2.71 2.45 2mtaL1 ASP 24 HB3 -0.12 0.06 0.02 -0.04 2.70 2.61 2mtaL1 TYR 25 H 0.29 0.61 -0.44 -0.55 8.29 8.19 2mtaL1 TYR 25 HA -0.04 -0.04 0.52 -0.75 4.56 4.25 2mtaL1 TYR 25 HB2 -0.07 0.14 0.03 -0.04 3.06 3.12 2mtaL1 TYR 25 HB3 -0.46 0.17 0.07 -0.04 2.98 2.72 2mtaL1 TYR 25 HD2 -0.63 -0.01 -0.17 -0.04 7.15 6.30 2mtaL1 TYR 25 HE2 -0.21 0.06 -0.11 -0.04 6.85 6.55 2mtaL1 TRP 26 H -0.11 0.55 0.37 -0.55 7.97 8.24 2mtaL1 TRP 26 HA 0.12 0.07 0.26 -0.75 4.62 4.32 2mtaL1 TRP 26 HB2 -0.12 0.22 0.12 -0.04 3.23 3.41 2mtaL1 TRP 26 HB3 -0.30 0.15 0.18 -0.04 3.23 3.23 2mtaL1 TRP 26 HD1 -0.42 0.05 0.15 -0.04 7.22 6.96 2mtaL1 TRP 26 HE1 -0.18 -0.00 -0.02 -0.04 10.20 9.96 2mtaL1 TRP 26 HE3 -0.00 -0.02 -0.55 -0.04 7.59 6.98 2mtaL1 TRP 26 HZ2 -0.26 -0.01 -0.05 -0.04 7.44 7.08 2mtaL1 TRP 26 HZ3 0.09 0.03 -0.13 -0.04 7.13 7.08 2mtaL1 TRP 26 HH2 -0.61 -0.00 -0.09 -0.04 7.19 6.45 2mtaL1 ARG 27 H -1.89 0.06 -0.25 -0.55 8.46 5.83 2mtaL1 ARG 27 HA -0.71 0.07 0.32 -0.75 4.34 3.25 2mtaL1 ARG 27 HB2 -0.35 0.02 -0.05 -0.04 1.90 1.47 2mtaL1 ARG 27 HB3 -0.48 0.09 0.10 -0.04 1.80 1.46 2mtaL1 ARG 27 HG2 -2.61 -0.05 -0.07 -0.04 1.67 -1.09 2mtaL1 ARG 27 HG3 -1.15 -0.08 -0.02 -0.04 1.67 0.38 2mtaL1 ARG 27 HD2 -0.26 0.10 0.01 -0.04 3.22 3.03 2mtaL1 ARG 27 HD3 -0.48 0.06 -0.05 -0.04 3.22 2.70 2mtaL1 HIS 28 H 0.00 0.63 -0.46 -0.55 8.41 8.04 2mtaL1 HIS 28 HA 0.29 0.16 0.61 -0.75 4.63 4.94 2mtaL1 HIS 28 HB2 0.36 0.19 0.01 -0.04 3.26 3.78 2mtaL1 HIS 28 HB3 0.19 -0.08 0.10 -0.04 3.20 3.37 2mtaL1 HIS 28 HD2 0.22 0.12 -0.02 -0.04 6.97 7.25 2mtaL1 HIS 28 HE1 0.10 -0.06 -0.05 -0.04 7.75 7.70 2mtaL1 CYS 29 H 0.23 0.25 -0.40 -0.55 8.50 8.03 2mtaL1 CYS 29 HA -0.98 0.07 0.22 -0.75 4.58 3.14 2mtaL1 CYS 29 HB2 -0.56 -0.07 0.13 -0.04 2.97 2.43 2mtaL1 CYS 29 HB3 0.14 0.03 0.08 -0.04 2.97 3.18 2mtaL1 SER 30 H 0.01 0.13 -0.42 -0.55 8.46 7.64 2mtaL1 SER 30 HA -0.24 0.30 0.53 -0.75 4.49 4.33 2mtaL1 SER 30 HB2 -0.05 -0.02 -0.21 -0.04 3.95 3.64 2mtaL1 SER 30 HB3 -0.16 0.07 0.06 -0.04 3.93 3.86 2mtaL1 ILE 31 H -0.22 0.25 -0.15 -0.55 8.25 7.58 2mtaL1 ILE 31 HA -0.61 0.14 0.63 -0.75 4.18 3.59 2mtaL1 ILE 31 HB 0.07 -0.06 -0.07 -0.04 1.89 1.79 2mtaL1 ILE 31 HG12 -0.03 0.02 -0.24 -0.04 1.49 1.20 2mtaL1 ILE 31 HG13 0.13 0.07 -0.09 -0.04 1.21 1.28 2mtaL1 ILE 31 HG23 -0.03 0.02 -0.23 -0.04 0.93 0.66 2mtaL1 ILE 31 HD13 -0.12 -0.01 -0.20 -0.04 0.88 0.51 2mtaL1 ASP 32 H -0.14 0.29 0.17 -0.55 8.40 8.17 2mtaL1 ASP 32 HA -0.09 0.16 0.99 -0.75 4.63 4.93 2mtaL1 ASP 32 HB2 -0.11 0.04 0.02 -0.04 2.71 2.61 2mtaL1 ASP 32 HB3 -0.14 0.02 0.18 -0.04 2.70 2.72 2mtaL1 GLY 33 H -0.04 0.47 0.18 -0.55 8.43 8.49 2mtaL1 GLY 33 HA2 0.01 -0.03 0.27 -0.51 4.01 3.74 2mtaL1 GLY 33 HA3 0.06 0.18 0.99 -0.51 4.01 4.74 2mtaL1 ASN 34 H 0.24 0.19 0.19 -0.55 8.53 8.60 2mtaL1 ASN 34 HA 0.01 0.31 1.08 -0.75 4.76 5.41 2mtaL1 ASN 34 HB2 -0.10 -0.01 0.11 -0.04 2.88 2.84 2mtaL1 ASN 34 HB3 -0.08 0.23 -0.06 -0.04 2.79 2.83 2mtaL1 ASN 34 HD21 0.07 -0.01 -0.16 -0.04 7.03 6.89 2mtaL1 ASN 34 HD22 0.20 -0.02 -0.19 -0.04 7.74 7.69 2mtaL1 ILE 35 H -0.04 0.75 0.35 -0.55 8.25 8.76 2mtaL1 ILE 35 HA -0.10 0.16 0.56 -0.75 4.18 4.05 2mtaL1 ILE 35 HB -0.04 -0.04 0.25 -0.04 1.89 2.02 2mtaL1 ILE 35 HG12 -0.39 0.03 -0.05 -0.04 1.49 1.04 2mtaL1 ILE 35 HG13 -0.09 0.13 0.04 -0.04 1.21 1.25 2mtaL1 ILE 35 HG23 -0.05 -0.04 0.04 -0.04 0.93 0.84 2mtaL1 ILE 35 HD13 0.07 0.05 -0.28 -0.04 0.88 0.68 2mtaL1 CYS 36 H -0.04 0.53 0.26 -0.55 8.50 8.70 2mtaL1 CYS 36 HA -0.08 0.04 0.30 -0.75 4.58 4.09 2mtaL1 CYS 36 HB2 -0.02 0.11 -0.01 -0.04 2.97 3.01 2mtaL1 CYS 36 HB3 -0.02 0.01 -0.15 -0.04 2.97 2.77 2mtaL1 ASP 37 H -0.03 0.10 -0.45 -0.55 8.40 7.47 2mtaL1 ASP 37 HA -0.02 0.22 0.05 -0.75 4.63 4.12 2mtaL1 ASP 37 HB2 -0.02 0.03 -0.28 -0.04 2.71 2.40 2mtaL1 ASP 37 HB3 -0.02 0.00 -0.13 -0.04 2.70 2.50 2mtaL1 CYS 38 H -0.03 0.40 -0.36 -0.55 8.50 7.96 2mtaL1 CYS 38 HA -0.01 0.04 0.43 -0.75 4.58 4.28 2mtaL1 CYS 38 HB2 -0.03 0.31 -0.11 -0.04 2.97 3.11 2mtaL1 CYS 38 HB3 -0.01 -0.09 -0.01 -0.04 2.97 2.82 2mtaL1 SER 39 H -0.01 0.34 -0.55 -0.55 8.46 7.69 2mtaL1 SER 39 HA 0.02 0.12 0.43 -0.75 4.49 4.30 2mtaL1 SER 39 HB2 0.12 -0.01 0.16 -0.04 3.95 4.17 2mtaL1 SER 39 HB3 0.02 0.03 -0.19 -0.04 3.93 3.75 2mtaL1 GLY 40 H -0.00 0.29 0.05 -0.55 8.43 8.22 2mtaL1 GLY 40 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.78 2mtaL1 GLY 40 HA3 -0.01 0.17 0.78 -0.51 4.01 4.43 2mtaL1 GLY 41 H -0.01 0.32 0.02 -0.55 8.43 8.21 2mtaL1 GLY 41 HA2 -0.03 0.22 0.63 -0.51 4.01 4.32 2mtaL1 GLY 41 HA3 -0.02 0.09 0.11 -0.51 4.01 3.68 2mtaL1 SER 42 H -0.02 0.21 0.03 -0.55 8.46 8.12 2mtaL1 SER 42 HA -0.03 0.24 0.75 -0.75 4.49 4.70 2mtaL1 SER 42 HB2 -0.02 -0.10 0.20 -0.04 3.95 3.98 2mtaL1 SER 42 HB3 -0.02 0.13 -0.03 -0.04 3.93 3.97 2mtaL1 LEU 43 H -0.03 0.15 0.11 -0.55 8.37 8.05 2mtaL1 LEU 43 HA -0.00 0.13 0.66 -0.75 4.35 4.39 2mtaL1 LEU 43 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.63 2mtaL1 LEU 43 HB3 -0.03 0.07 -0.21 -0.04 1.64 1.44 2mtaL1 LEU 43 HG -0.10 -0.04 0.03 -0.04 1.64 1.48 2mtaL1 LEU 43 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 2mtaL1 LEU 43 HD23 0.09 0.02 0.03 -0.04 0.89 0.99 2mtaL1 THR 44 H -0.02 0.02 -0.11 -0.55 8.28 7.62 2mtaL1 THR 44 HA -0.02 0.24 0.86 -0.75 4.39 4.72 2mtaL1 THR 44 HB -0.03 0.07 0.12 -0.04 4.32 4.44 2mtaL1 THR 44 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.91 2mtaL1 ASN 45 H -0.02 0.09 -0.22 -0.55 8.53 7.84 2mtaL1 ASN 45 HA -0.01 0.25 0.94 -0.75 4.76 5.18 2mtaL1 ASN 45 HB2 -0.02 -0.10 -0.04 -0.04 2.88 2.68 2mtaL1 ASN 45 HB3 -0.02 0.13 0.02 -0.04 2.79 2.89 2mtaL1 ASN 45 HD21 -0.01 -0.05 -0.14 -0.04 7.03 6.79 2mtaL1 ASN 45 HD22 -0.01 0.18 -0.06 -0.04 7.74 7.81 2mtaL1 CYS 46 H -0.02 0.11 0.06 -0.55 8.50 8.11 2mtaL1 CYS 46 HA -0.03 0.10 0.50 -0.75 4.58 4.40 2mtaL1 CYS 46 HB2 -0.04 -0.03 -0.01 -0.04 2.97 2.85 2mtaL1 CYS 46 HB3 -0.06 0.12 -0.10 -0.04 2.97 2.88 2mtaL1 PRO 47 HA -0.06 0.35 0.32 -0.51 4.44 4.54 2mtaL1 PRO 47 HB2 -0.27 -0.01 -0.10 -0.04 2.28 1.86 2mtaL1 PRO 47 HB3 -0.08 0.21 0.03 -0.04 2.02 2.14 2mtaL1 PRO 47 HG2 0.11 0.01 -0.09 -0.04 2.03 2.02 2mtaL1 PRO 47 HG3 -0.00 0.01 -0.32 -0.04 2.03 1.67 2mtaL1 PRO 47 HD2 -0.06 0.04 0.05 -0.04 3.68 3.67 2mtaL1 PRO 47 HD3 -0.01 0.06 0.11 -0.04 3.65 3.77 2mtaL1 PRO 48 HA -0.06 -0.03 0.56 -0.51 4.44 4.40 2mtaL1 PRO 48 HB2 -0.04 0.02 0.03 -0.04 2.28 2.25 2mtaL1 PRO 48 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.02 2mtaL1 PRO 48 HG2 -0.03 0.01 0.11 -0.04 2.03 2.08 2mtaL1 PRO 48 HG3 -0.03 0.01 0.12 -0.04 2.03 2.09 2mtaL1 PRO 48 HD2 -0.07 0.12 0.25 -0.04 3.68 3.94 2mtaL1 PRO 48 HD3 -0.05 0.35 0.28 -0.04 3.65 4.19 2mtaL1 GLY 49 H -0.05 0.10 0.14 -0.55 8.43 8.07 2mtaL1 GLY 49 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 2mtaL1 GLY 49 HA3 0.04 0.10 0.46 -0.51 4.01 4.10 2mtaL1 THR 50 H -0.26 0.38 -0.49 -0.55 8.28 7.36 2mtaL1 THR 50 HA -0.16 0.14 0.45 -0.75 4.39 4.07 2mtaL1 THR 50 HB -0.15 -0.10 -0.18 -0.04 4.32 3.85 2mtaL1 THR 50 HG23 -0.70 0.01 -0.23 -0.04 1.22 0.26 2mtaL1 LYS 51 H -0.01 0.75 0.35 -0.55 8.42 8.96 2mtaL1 LYS 51 HA -0.01 0.11 0.91 -0.75 4.32 4.57 2mtaL1 LYS 51 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 2mtaL1 LYS 51 HB3 0.02 -0.16 0.11 -0.04 1.79 1.72 2mtaL1 LYS 51 HG2 0.03 0.11 0.03 -0.04 1.46 1.58 2mtaL1 LYS 51 HG3 0.02 0.08 -0.01 -0.04 1.46 1.51 2mtaL1 LYS 51 HD2 0.01 -0.12 -0.05 -0.04 1.69 1.49 2mtaL1 LYS 51 HD3 0.01 0.10 -0.25 -0.04 1.68 1.49 2mtaL1 LYS 51 HE2 0.04 0.21 -0.09 -0.04 2.99 3.11 2mtaL1 LYS 51 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.90 2mtaL1 LEU 52 H 0.01 0.11 0.19 -0.55 8.37 8.13 2mtaL1 LEU 52 HA 0.02 0.18 0.82 -0.75 4.35 4.61 2mtaL1 LEU 52 HB2 0.00 -0.07 0.10 -0.04 1.64 1.63 2mtaL1 LEU 52 HB3 0.01 -0.07 0.14 -0.04 1.64 1.68 2mtaL1 LEU 52 HG 0.02 0.27 -0.14 -0.04 1.64 1.74 2mtaL1 LEU 52 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2mtaL1 LEU 52 HD23 0.00 -0.04 0.02 -0.04 0.89 0.83 2mtaL1 ALA 53 H 0.05 0.52 0.28 -0.55 8.40 8.71 2mtaL1 ALA 53 HA 0.07 0.00 0.38 -0.75 4.34 4.04 2mtaL1 ALA 53 HB3 0.12 -0.02 0.06 -0.04 1.41 1.53 2mtaL1 THR 54 H 0.10 0.24 0.13 -0.55 8.28 8.20 2mtaL1 THR 54 HA 0.03 0.11 0.66 -0.75 4.39 4.44 2mtaL1 THR 54 HB 0.03 -0.04 0.06 -0.04 4.32 4.33 2mtaL1 THR 54 HG23 0.03 0.02 -0.07 -0.04 1.22 1.15 2mtaL1 ALA 55 H 0.15 0.22 0.06 -0.55 8.40 8.28 2mtaL1 ALA 55 HA -0.01 0.05 0.34 -0.75 4.34 3.97 2mtaL1 ALA 55 HB3 0.37 -0.03 -0.02 -0.04 1.41 1.69 2mtaL1 SER 56 H -0.38 0.20 0.06 -0.55 8.46 7.79 2mtaL1 SER 56 HA -0.55 0.26 0.83 -0.75 4.49 4.28 2mtaL1 SER 56 HB2 -0.23 -0.02 -0.26 -0.04 3.95 3.40 2mtaL1 SER 56 HB3 -0.10 0.08 -0.74 -0.04 3.93 3.13 2mtaL1 VAL 58 HA 0.09 -0.08 0.39 -0.75 4.13 3.78 2mtaL1 VAL 58 HB 0.04 -0.03 0.13 -0.04 2.12 2.22 2mtaL1 VAL 58 HG13 -0.12 -0.03 -0.15 -0.04 0.97 0.63 2mtaL1 VAL 58 HG23 0.02 0.02 -0.04 -0.04 0.95 0.90 2mtaL1 ALA 59 H 0.16 0.38 0.37 -0.55 8.40 8.76 2mtaL1 ALA 59 HA 0.20 0.17 0.46 -0.75 4.34 4.42 2mtaL1 ALA 59 HB3 0.25 0.02 -0.03 -0.04 1.41 1.61 2mtaL1 SER 60 H 0.10 0.32 0.15 -0.55 8.46 8.48 2mtaL1 SER 60 HA 0.15 0.33 0.96 -0.75 4.49 5.18 2mtaL1 SER 60 HB2 0.06 -0.03 0.13 -0.04 3.95 4.07 2mtaL1 SER 60 HB3 0.09 0.01 -0.04 -0.04 3.93 3.95 2mtaL1 CYS 61 H 0.29 0.68 0.33 -0.55 8.50 9.25 2mtaL1 CYS 61 HA 0.30 0.15 1.01 -0.75 4.58 5.29 2mtaL1 CYS 61 HB2 0.53 -0.07 0.03 -0.04 2.97 3.42 2mtaL1 CYS 61 HB3 0.54 0.20 0.05 -0.04 2.97 3.72 2mtaL1 TYR 62 H 0.42 0.21 0.17 -0.55 8.29 8.55 2mtaL1 TYR 62 HA 0.03 0.12 0.74 -0.75 4.56 4.69 2mtaL1 TYR 62 HB2 0.08 0.04 0.04 -0.04 3.06 3.17 2mtaL1 TYR 62 HB3 0.15 0.02 0.15 -0.04 2.98 3.26 2mtaL1 TYR 62 HD2 -0.01 0.00 -0.25 -0.04 7.15 6.85 2mtaL1 TYR 62 HE2 -0.06 0.08 -0.22 -0.04 6.85 6.61 2mtaL1 ASN 63 H -0.56 0.79 0.26 -0.55 8.53 8.48 2mtaL1 ASN 63 HA -1.44 0.17 0.71 -0.75 4.76 3.45 2mtaL1 ASN 63 HB2 -2.29 0.09 0.03 -0.04 2.88 0.67 2mtaL1 ASN 63 HB3 -0.70 0.02 0.23 -0.04 2.79 2.30 2mtaL1 ASN 63 HD21 -0.35 0.02 -0.02 -0.04 7.03 6.64 2mtaL1 ASN 63 HD22 -0.69 0.09 -0.02 -0.04 7.74 7.08 2mtaL1 PRO 64 HA -0.48 0.08 0.09 -0.51 4.44 3.62 2mtaL1 PRO 64 HB2 -0.11 0.03 -0.04 -0.04 2.28 2.12 2mtaL1 PRO 64 HB3 -0.07 0.10 0.02 -0.04 2.02 2.03 2mtaL1 PRO 64 HG2 -0.24 -0.06 -0.21 -0.04 2.03 1.47 2mtaL1 PRO 64 HG3 -0.15 0.09 -0.33 -0.04 2.03 1.59 2mtaL1 PRO 64 HD2 -0.79 0.02 0.12 -0.04 3.68 2.98 2mtaL1 PRO 64 HD3 -0.34 0.42 0.15 -0.04 3.65 3.85 2mtaL1 THR 65 H -0.49 0.01 -0.64 -0.55 8.28 6.61 2mtaL1 THR 65 HA -0.13 0.17 0.75 -0.75 4.39 4.43 2mtaL1 THR 65 HB -0.26 -0.05 0.07 -0.04 4.32 4.04 2mtaL1 THR 65 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.03 2mtaL1 ASP 66 H -0.31 0.13 0.04 -0.55 8.40 7.71 2mtaL1 ASP 66 HA -0.08 0.25 0.77 -0.75 4.63 4.82 2mtaL1 ASP 66 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 2mtaL1 ASP 66 HB3 -0.08 -0.03 -0.01 -0.04 2.70 2.54 2mtaL1 GLY 67 H -0.28 0.20 -0.31 -0.55 8.43 7.50 2mtaL1 GLY 67 HA2 0.02 -0.00 0.12 -0.51 4.01 3.64 2mtaL1 GLY 67 HA3 0.05 0.03 0.10 -0.51 4.01 3.67 2mtaL1 GLN 68 H -0.19 0.08 -0.20 -0.55 8.47 7.62 2mtaL1 GLN 68 HA -0.02 0.22 1.06 -0.75 4.36 4.87 2mtaL1 GLN 68 HB2 -0.25 -0.08 -0.01 -0.04 2.15 1.77 2mtaL1 GLN 68 HB3 -0.35 0.04 0.09 -0.04 2.02 1.76 2mtaL1 GLN 68 HG2 -0.05 0.23 -0.17 -0.04 2.40 2.36 2mtaL1 GLN 68 HG3 -0.09 -0.06 -0.02 -0.04 2.39 2.19 2mtaL1 GLN 68 HE21 -0.02 -0.08 0.02 -0.04 6.97 6.85 2mtaL1 GLN 68 HE22 -0.01 0.11 -0.24 -0.04 7.69 7.50 2mtaL1 SER 69 H -0.04 0.13 0.11 -0.55 8.46 8.11 2mtaL1 SER 69 HA 0.13 0.31 0.83 -0.75 4.49 5.01 2mtaL1 SER 69 HB2 0.01 -0.10 0.13 -0.04 3.95 3.95 2mtaL1 SER 69 HB3 0.08 0.10 -0.07 -0.04 3.93 4.00 2mtaL1 TYR 70 H 0.35 0.67 0.34 -0.55 8.29 9.11 2mtaL1 TYR 70 HA 0.10 0.02 1.03 -0.75 4.56 4.95 2mtaL1 TYR 70 HB2 0.44 0.00 -0.01 -0.04 3.06 3.46 2mtaL1 TYR 70 HB3 0.18 0.08 -0.01 -0.04 2.98 3.18 2mtaL1 TYR 70 HD2 0.00 0.08 -0.16 -0.04 7.15 7.02 2mtaL1 TYR 70 HE2 -0.11 -0.04 -0.08 -0.04 6.85 6.58 2mtaL1 LEU 71 H 0.19 0.83 0.36 -0.55 8.37 9.21 2mtaL1 LEU 71 HA 0.12 0.34 0.98 -0.75 4.35 5.04 2mtaL1 LEU 71 HB2 0.08 -0.04 -0.13 -0.04 1.64 1.50 2mtaL1 LEU 71 HB3 0.06 -0.17 0.05 -0.04 1.64 1.55 2mtaL1 LEU 71 HG 0.05 0.10 -0.12 -0.04 1.64 1.62 2mtaL1 LEU 71 HD13 0.11 0.03 -0.13 -0.04 0.93 0.90 2mtaL1 LEU 71 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 2mtaL1 ILE 72 H 0.06 0.62 0.35 -0.55 8.25 8.73 2mtaL1 ILE 72 HA -0.14 0.23 0.75 -0.75 4.18 4.27 2mtaL1 ILE 72 HB -0.21 -0.05 0.08 -0.04 1.89 1.66 2mtaL1 ILE 72 HG12 0.11 0.00 -0.06 -0.04 1.49 1.50 2mtaL1 ILE 72 HG13 -0.01 0.08 -0.03 -0.04 1.21 1.22 2mtaL1 ILE 72 HG23 -0.65 0.08 -0.16 -0.04 0.93 0.16 2mtaL1 ILE 72 HD13 -0.08 -0.02 -0.23 -0.04 0.88 0.51 2mtaL1 ALA 73 H -0.18 0.45 0.07 -0.55 8.40 8.20 2mtaL1 ALA 73 HA -0.12 0.18 0.79 -0.75 4.34 4.43 2mtaL1 ALA 73 HB3 -0.09 -0.01 -0.01 -0.04 1.41 1.26 2mtaL1 TYR 74 H 0.05 0.27 0.01 -0.55 8.29 8.07 2mtaL1 TYR 74 HA 0.01 0.21 0.47 -0.75 4.56 4.49 2mtaL1 TYR 74 HB2 0.01 0.03 0.25 -0.04 3.06 3.31 2mtaL1 TYR 74 HB3 0.07 -0.03 0.09 -0.04 2.98 3.06 2mtaL1 TYR 74 HD2 0.01 0.08 -0.06 -0.04 7.15 7.15 2mtaL1 TYR 74 HE2 0.05 -0.04 -0.17 -0.04 6.85 6.65 2mtaL1 ARG 75 H 0.01 0.41 0.30 -0.55 8.46 8.63 2mtaL1 ARG 75 HA 0.11 0.21 0.71 -0.75 4.34 4.62 2mtaL1 ARG 75 HB2 0.02 -0.12 0.10 -0.04 1.90 1.86 2mtaL1 ARG 75 HB3 0.05 0.11 -0.03 -0.04 1.80 1.89 2mtaL1 ARG 75 HG2 -0.03 -0.03 -0.36 -0.04 1.67 1.21 2mtaL1 ARG 75 HG3 -0.03 0.07 -0.05 -0.04 1.67 1.62 2mtaL1 ARG 75 HD2 0.02 0.06 -0.03 -0.04 3.22 3.23 2mtaL1 ARG 75 HD3 0.01 0.11 -0.17 -0.04 3.22 3.13 2mtaL1 ASP 76 H 0.20 0.44 0.29 -0.55 8.40 8.78 2mtaL1 ASP 76 HA 0.16 0.18 1.19 -0.75 4.63 5.40 2mtaL1 ASP 76 HB2 0.20 0.16 -0.08 -0.04 2.71 2.95 2mtaL1 ASP 76 HB3 0.22 -0.05 -0.03 -0.04 2.70 2.80 2mtaL1 CYS 77 H 0.00 0.77 0.43 -0.55 8.50 9.15 2mtaL1 CYS 77 HA 0.01 0.28 0.87 -0.75 4.58 4.99 2mtaL1 CYS 77 HB2 -0.02 -0.12 0.17 -0.04 2.97 2.96 2mtaL1 CYS 77 HB3 -0.03 -0.00 -0.04 -0.04 2.97 2.85 2mtaL1 CYS 78 H 0.00 0.59 0.35 -0.55 8.50 8.89 2mtaL1 CYS 78 HA 0.03 0.19 0.78 -0.75 4.58 4.83 2mtaL1 CYS 78 HB2 0.03 -0.02 -0.16 -0.04 2.97 2.78 2mtaL1 CYS 78 HB3 0.03 0.01 -0.27 -0.04 2.97 2.69 2mtaL1 GLY 79 H 0.07 0.31 0.18 -0.55 8.43 8.44 2mtaL1 GLY 79 HA2 0.05 -0.11 0.34 -0.51 4.01 3.78 2mtaL1 GLY 79 HA3 0.09 0.21 0.88 -0.51 4.01 4.68 2mtaL1 TYR 80 H 0.16 0.21 -0.03 -0.55 8.29 8.07 2mtaL1 TYR 80 HA -0.05 0.13 0.71 -0.75 4.56 4.61 2mtaL1 TYR 80 HB2 -0.13 -0.10 -0.21 -0.04 3.06 2.58 2mtaL1 TYR 80 HB3 -0.07 0.26 -0.09 -0.04 2.98 3.04 2mtaL1 TYR 80 HD2 -0.23 0.05 -0.33 -0.04 7.15 6.60 2mtaL1 TYR 80 HE2 -0.13 0.04 -0.11 -0.04 6.85 6.61 2mtaL1 ASN 81 H 0.01 0.09 0.07 -0.55 8.53 8.15 2mtaL1 ASN 81 HA 0.06 0.02 0.55 -0.75 4.76 4.63 2mtaL1 ASN 81 HB2 -0.01 -0.05 0.10 -0.04 2.88 2.89 2mtaL1 ASN 81 HB3 0.03 0.05 0.04 -0.04 2.79 2.87 2mtaL1 ASN 81 HD21 0.01 -0.02 0.01 -0.04 7.03 7.00 2mtaL1 ASN 81 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 2mtaL1 VAL 82 H 0.06 -0.01 0.15 -0.55 8.24 7.89 2mtaL1 VAL 82 HA -0.05 0.27 0.35 -0.75 4.13 3.95 2mtaL1 VAL 82 HB 0.01 -0.16 -0.23 -0.04 2.12 1.71 2mtaL1 VAL 82 HG13 0.10 0.06 0.02 -0.04 0.97 1.12 2mtaL1 VAL 82 HG23 0.05 -0.01 0.04 -0.04 0.95 0.98 2mtaL1 SER 83 H -0.30 0.37 0.22 -0.55 8.46 8.22 2mtaL1 SER 83 HA 0.13 0.09 0.26 -0.75 4.49 4.20 2mtaL1 SER 83 HB2 -0.03 0.04 0.02 -0.04 3.95 3.94 2mtaL1 SER 83 HB3 -0.54 0.09 0.06 -0.04 3.93 3.50 2mtaL1 GLY 84 H -0.03 0.09 -0.13 -0.55 8.43 7.81 2mtaL1 GLY 84 HA2 0.01 -0.03 0.22 -0.51 4.01 3.70 2mtaL1 GLY 84 HA3 0.01 0.14 0.49 -0.51 4.01 4.14 2mtaL1 ARG 85 H -0.03 0.08 -0.36 -0.55 8.46 7.60 2mtaL1 ARG 85 HA 0.00 0.23 1.03 -0.75 4.34 4.85 2mtaL1 ARG 85 HB2 -0.01 0.04 -0.16 -0.04 1.90 1.73 2mtaL1 ARG 85 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 2mtaL1 ARG 85 HG2 0.01 0.05 -0.28 -0.04 1.67 1.41 2mtaL1 ARG 85 HG3 0.01 0.02 -0.08 -0.04 1.67 1.58 2mtaL1 ARG 85 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.11 2mtaL1 ARG 85 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 2mtaL1 CYS 86 H 0.00 0.12 0.12 -0.55 8.50 8.20 2mtaL1 CYS 86 HA 0.01 0.06 0.37 -0.75 4.58 4.27 2mtaL1 CYS 86 HB2 -0.02 0.11 0.18 -0.04 2.97 3.20 2mtaL1 CYS 86 HB3 0.00 0.02 0.23 -0.04 2.97 3.18 2mtaL1 PRO 87 HA 0.01 0.39 0.92 -0.51 4.44 5.26 2mtaL1 PRO 87 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 2mtaL1 PRO 87 HB3 0.02 -0.02 -0.08 -0.04 2.02 1.89 2mtaL1 PRO 87 HG2 0.02 0.02 0.14 -0.04 2.03 2.17 2mtaL1 PRO 87 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2mtaL1 PRO 87 HD2 0.02 0.03 0.16 -0.04 3.68 3.84 2mtaL1 PRO 87 HD3 0.01 0.07 -0.22 -0.04 3.65 3.47 2mtaL1 CYS 88 H 0.01 0.46 0.18 -0.55 8.50 8.59 2mtaL1 CYS 88 HA 0.04 0.15 0.87 -0.75 4.58 4.89 2mtaL1 CYS 88 HB2 0.02 0.01 -0.16 -0.04 2.97 2.80 2mtaL1 CYS 88 HB3 0.09 0.04 -0.02 -0.04 2.97 3.04 2mtaL1 LEU 89 H 0.02 0.22 0.07 -0.55 8.37 8.14 2mtaL1 LEU 89 HA -0.06 0.33 0.87 -0.75 4.35 4.73 2mtaL1 LEU 89 HB2 -0.03 -0.04 0.01 -0.04 1.64 1.54 2mtaL1 LEU 89 HB3 -0.02 -0.05 0.15 -0.04 1.64 1.68 2mtaL1 LEU 89 HG -0.05 -0.03 -0.28 -0.04 1.64 1.24 2mtaL1 LEU 89 HD13 -0.08 0.04 -0.03 -0.04 0.93 0.82 2mtaL1 LEU 89 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.74 2mtaL1 ASN 90 H -0.12 0.76 0.21 -0.55 8.53 8.83 2mtaL1 ASN 90 HA -0.15 0.09 0.87 -0.75 4.76 4.82 2mtaL1 ASN 90 HB2 -0.22 -0.11 -0.01 -0.04 2.88 2.50 2mtaL1 ASN 90 HB3 -0.55 0.15 0.07 -0.04 2.79 2.41 2mtaL1 ASN 90 HD21 0.40 0.18 0.00 -0.04 7.03 7.57 2mtaL1 ASN 90 HD22 0.12 0.48 0.05 -0.04 7.74 8.34 2mtaL1 THR 91 H -0.19 0.11 0.11 -0.55 8.28 7.76 2mtaL1 THR 91 HA -0.13 0.24 0.84 -0.75 4.39 4.58 2mtaL1 THR 91 HB -0.07 -0.03 0.22 -0.04 4.32 4.39 2mtaL1 THR 91 HG23 -0.07 0.00 -0.20 -0.04 1.22 0.91 2mtaL1 GLU 92 H -0.26 0.67 0.08 -0.55 8.60 8.54 2mtaL1 GLU 92 HA -0.14 -0.00 0.53 -0.75 4.29 3.92 2mtaL1 GLU 92 HB2 -0.25 0.02 0.14 -0.04 2.09 1.96 2mtaL1 GLU 92 HB3 -0.14 -0.01 0.07 -0.04 1.99 1.87 2mtaL1 GLU 92 HG2 -0.58 -0.01 0.13 -0.04 2.34 1.85 2mtaL1 GLU 92 HG3 -0.93 -0.03 0.11 -0.04 2.34 1.46 2mtaL1 GLY 93 H -0.08 0.17 0.34 -0.55 8.43 8.32 2mtaL1 GLY 93 HA2 -0.11 -0.03 0.32 -0.51 4.01 3.68 2mtaL1 GLY 93 HA3 -0.10 0.06 0.48 -0.51 4.01 3.93 2mtaL1 GLU 94 H -0.07 0.26 -0.14 -0.55 8.60 8.10 2mtaL1 GLU 94 HA 0.03 0.41 0.70 -0.75 4.29 4.68 2mtaL1 GLU 94 HB2 -0.05 -0.03 -0.14 -0.04 2.09 1.83 2mtaL1 GLU 94 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.91 2mtaL1 GLU 94 HG2 0.03 0.40 0.26 -0.04 2.34 2.99 2mtaL1 GLU 94 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.28 2mtaL1 LEU 95 H 0.06 0.51 0.16 -0.55 8.37 8.55 2mtaL1 LEU 95 HA -0.06 0.08 0.65 -0.75 4.35 4.27 2mtaL1 LEU 95 HB2 0.09 0.10 0.03 -0.04 1.64 1.82 2mtaL1 LEU 95 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.55 2mtaL1 LEU 95 HG -0.06 -0.06 -0.01 -0.04 1.64 1.46 2mtaL1 LEU 95 HD13 -0.11 0.04 -0.24 -0.04 0.93 0.58 2mtaL1 LEU 95 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.74 2mtaL1 PRO 96 HA -0.08 0.10 0.32 -0.51 4.44 4.27 2mtaL1 PRO 96 HB2 -0.66 -0.08 0.01 -0.04 2.28 1.51 2mtaL1 PRO 96 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 2mtaL1 PRO 96 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 2mtaL1 PRO 96 HG3 -0.04 0.09 0.06 -0.04 2.03 2.09 2mtaL1 PRO 96 HD2 -0.38 0.08 0.13 -0.04 3.68 3.48 2mtaL1 PRO 96 HD3 -0.11 0.20 0.23 -0.04 3.65 3.92 2mtaL1 VAL 97 H -0.02 0.13 0.13 -0.55 8.24 7.94 2mtaL1 VAL 97 HA 0.00 0.14 0.09 -0.75 4.13 3.61 2mtaL1 VAL 97 HB 0.00 -0.00 0.09 -0.04 2.12 2.17 2mtaL1 VAL 97 HG13 0.07 -0.00 -0.04 -0.04 0.97 0.96 2mtaL1 VAL 97 HG23 0.01 0.01 -0.02 -0.04 0.95 0.92 2mtaL1 TYR 98 H -0.05 0.01 -0.42 -0.55 8.29 7.27 2mtaL1 TYR 98 HA 0.03 0.09 0.35 -0.75 4.56 4.28 2mtaL1 TYR 98 HB2 0.03 0.02 0.10 -0.04 3.06 3.16 2mtaL1 TYR 98 HB3 0.02 -0.04 0.04 -0.04 2.98 2.96 2mtaL1 TYR 98 HD2 0.03 -0.02 -0.14 -0.04 7.15 6.98 2mtaL1 TYR 98 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 2mtaL1 ARG 99 H -0.28 0.59 -0.51 -0.55 8.46 7.71 2mtaL1 ARG 99 HA 0.05 0.16 0.84 -0.75 4.34 4.64 2mtaL1 ARG 99 HB2 -0.08 0.08 0.03 -0.04 1.90 1.88 2mtaL1 ARG 99 HB3 0.12 -0.03 0.04 -0.04 1.80 1.89 2mtaL1 ARG 99 HG2 -0.48 -0.10 -0.19 -0.04 1.67 0.86 2mtaL1 ARG 99 HG3 -0.03 -0.01 -0.04 -0.04 1.67 1.55 2mtaL1 ARG 99 HD2 0.16 0.18 -0.03 -0.04 3.22 3.49 2mtaL1 ARG 99 HD3 0.21 -0.04 -0.07 -0.04 3.22 3.27 2mtaL1 PRO 100 HA 0.15 0.04 0.20 -0.51 4.44 4.33 2mtaL1 PRO 100 HB2 0.24 0.03 0.04 -0.04 2.28 2.54 2mtaL1 PRO 100 HB3 0.15 0.03 0.10 -0.04 2.02 2.27 2mtaL1 PRO 100 HG2 0.06 -0.03 0.07 -0.04 2.03 2.09 2mtaL1 PRO 100 HG3 0.08 0.01 0.05 -0.04 2.03 2.12 2mtaL1 PRO 100 HD2 0.06 0.12 0.00 -0.04 3.68 3.82 2mtaL1 PRO 100 HD3 0.08 0.26 -0.21 -0.04 3.65 3.73 2mtaL1 GLU 101 H -0.09 0.06 -0.15 -0.55 8.60 7.87 2mtaL1 GLU 101 HA -0.28 0.12 0.28 -0.75 4.29 3.66 2mtaL1 GLU 101 HB2 -0.53 0.05 0.12 -0.04 2.09 1.70 2mtaL1 GLU 101 HB3 -0.26 -0.08 0.10 -0.04 1.99 1.72 2mtaL1 GLU 101 HG2 -1.35 0.09 -0.18 -0.04 2.34 0.86 2mtaL1 GLU 101 HG3 -0.43 -0.04 -0.04 -0.04 2.34 1.79 2mtaL1 PHE 102 H -0.01 0.25 -0.37 -0.55 8.34 7.66 2mtaL1 PHE 102 HA 0.01 0.48 1.04 -0.75 4.62 5.39 2mtaL1 PHE 102 HB2 -0.02 -0.12 0.06 -0.04 3.15 3.03 2mtaL1 PHE 102 HB3 -0.01 0.12 0.32 -0.04 3.06 3.45 2mtaL1 PHE 102 HD2 -0.01 0.09 -0.06 -0.04 7.28 7.26 2mtaL1 PHE 102 HE2 -0.00 -0.07 -0.09 -0.04 7.38 7.18 2mtaL1 PHE 102 HZ -0.00 -0.07 -0.07 -0.04 7.32 7.13 2mtaL1 ALA 103 H 0.17 0.49 -0.03 -0.55 8.40 8.49 2mtaL1 ALA 103 HA 0.09 0.15 0.77 -0.75 4.34 4.60 2mtaL1 ALA 103 HB3 0.12 -0.00 -0.02 -0.04 1.41 1.47 2mtaL1 ASN 104 H 0.04 0.11 0.08 -0.55 8.53 8.22 2mtaL1 ASN 104 HA 0.25 0.37 1.17 -0.75 4.76 5.80 2mtaL1 ASN 104 HB2 -0.03 -0.00 0.12 -0.04 2.88 2.93 2mtaL1 ASN 104 HB3 0.00 0.15 -0.15 -0.04 2.79 2.75 2mtaL1 ASN 104 HD21 -0.11 0.03 -0.15 -0.04 7.03 6.76 2mtaL1 ASN 104 HD22 -0.17 0.14 -0.24 -0.04 7.74 7.42 2mtaL1 ASP 105 H -0.03 0.07 -0.10 -0.55 8.40 7.79 2mtaL1 ASP 105 HA -0.11 0.19 0.78 -0.75 4.63 4.74 2mtaL1 ASP 105 HB2 -0.07 -0.05 -0.03 -0.04 2.71 2.52 2mtaL1 ASP 105 HB3 -0.09 -0.01 0.11 -0.04 2.70 2.66 2mtaL1 ILE 106 H -0.20 0.13 -0.23 -0.55 8.25 7.40 2mtaL1 ILE 106 HA -0.34 0.05 0.59 -0.75 4.18 3.72 2mtaL1 ILE 106 HB -1.16 0.15 -0.04 -0.04 1.89 0.80 2mtaL1 ILE 106 HG12 -0.22 -0.02 -0.05 -0.04 1.49 1.15 2mtaL1 ILE 106 HG13 -0.15 -0.17 -0.09 -0.04 1.21 0.77 2mtaL1 ILE 106 HG23 -1.07 -0.01 -0.28 -0.04 0.93 -0.47 2mtaL1 ILE 106 HD13 0.01 0.04 0.00 -0.04 0.88 0.89 2mtaL1 ILE 107 H -0.38 0.12 0.08 -0.55 8.25 7.53 2mtaL1 ILE 107 HA -0.27 0.12 0.49 -0.75 4.18 3.77 2mtaL1 ILE 107 HB -0.26 -0.04 0.19 -0.04 1.89 1.75 2mtaL1 ILE 107 HG12 -0.19 -0.00 0.05 -0.04 1.49 1.31 2mtaL1 ILE 107 HG13 -0.10 -0.01 0.03 -0.04 1.21 1.09 2mtaL1 ILE 107 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 2mtaL1 ILE 107 HD13 -0.26 0.01 -0.17 -0.04 0.88 0.43 2mtaL1 TRP 108 H -0.07 0.38 0.18 -0.55 7.97 7.91 2mtaL1 TRP 108 HA 0.05 -0.00 0.52 -0.75 4.62 4.43 2mtaL1 TRP 108 HB2 0.05 0.03 0.30 -0.04 3.23 3.57 2mtaL1 TRP 108 HB3 0.08 0.24 0.36 -0.04 3.23 3.86 2mtaL1 TRP 108 HD1 0.01 0.04 0.14 -0.04 7.22 7.37 2mtaL1 TRP 108 HE1 0.01 0.49 0.17 -0.04 10.20 10.82 2mtaL1 TRP 108 HE3 0.31 -0.05 -0.15 -0.04 7.59 7.66 2mtaL1 TRP 108 HZ2 0.02 0.16 0.00 -0.04 7.44 7.58 2mtaL1 TRP 108 HZ3 0.17 -0.09 -0.09 -0.04 7.13 7.08 2mtaL1 TRP 108 HH2 0.02 -0.08 -0.08 -0.04 7.19 7.01 2mtaL1 CYS 109 H -0.31 0.49 -0.10 -0.55 8.50 8.03 2mtaL1 CYS 109 HA 0.08 0.22 0.83 -0.75 4.58 4.95 2mtaL1 CYS 109 HB2 -0.17 0.03 -0.04 -0.04 2.97 2.75 2mtaL1 CYS 109 HB3 -0.05 0.17 0.08 -0.04 2.97 3.14 2mtaL1 PHE 110 H 0.12 0.12 -0.10 -0.55 8.34 7.93 2mtaL1 PHE 110 HA 0.08 0.04 0.29 -0.75 4.62 4.27 2mtaL1 PHE 110 HB2 0.19 -0.03 0.09 -0.04 3.15 3.37 2mtaL1 PHE 110 HB3 0.10 -0.00 0.06 -0.04 3.06 3.18 2mtaL1 PHE 110 HD2 0.28 -0.00 0.02 -0.04 7.28 7.53 2mtaL1 PHE 110 HE2 -0.17 0.01 -0.03 -0.04 7.38 7.15 2mtaL1 PHE 110 HZ -0.10 -0.02 0.00 -0.04 7.32 7.16 2mtaL1 GLY 111 H 0.18 0.17 0.23 -0.55 8.43 8.46 2mtaL1 GLY 111 HA2 0.10 0.01 0.36 -0.51 4.01 3.97 2mtaL1 GLY 111 HA3 0.12 0.01 0.39 -0.51 4.01 4.01 2mtaL1 ALA 112 H 0.08 0.37 -0.21 -0.55 8.40 8.08 2mtaL1 ALA 112 HA 0.04 0.40 0.62 -0.75 4.34 4.64 2mtaL1 ALA 112 HB3 0.04 0.02 -0.17 -0.04 1.41 1.25 2mtaL1 GLU 113 H 0.03 0.15 0.17 -0.55 8.60 8.40 2mtaL1 GLU 113 HA 0.03 -0.00 0.36 -0.75 4.29 3.92 2mtaL1 GLU 113 HB2 0.02 0.05 0.21 -0.04 2.09 2.33 2mtaL1 GLU 113 HB3 0.02 0.03 0.11 -0.04 1.99 2.11 2mtaL1 GLU 113 HG2 0.02 -0.09 0.10 -0.04 2.34 2.32 2mtaL1 GLU 113 HG3 0.02 0.02 0.09 -0.04 2.34 2.42 2mtaL1 ASP 114 H 0.02 0.11 0.17 -0.55 8.40 8.15 2mtaL1 ASP 114 HA 0.02 -0.00 0.34 -0.75 4.63 4.23 2mtaL1 ASP 114 HB2 0.02 0.18 -0.07 -0.04 2.71 2.79 2mtaL1 ASP 114 HB3 0.01 0.00 0.18 -0.04 2.70 2.85 2mtaL1 ASP 115 H 0.03 0.24 -0.24 -0.55 8.40 7.89 2mtaL1 ASP 115 HA 0.04 0.01 0.24 -0.75 4.63 4.16 2mtaL1 ASP 115 HB2 0.02 0.20 -0.27 -0.04 2.71 2.62 2mtaL1 ASP 115 HB3 0.03 -0.04 0.11 -0.04 2.70 2.76 2mtaL1 ALA 116 H 0.02 0.31 -0.50 -0.55 8.40 7.69 2mtaL1 ALA 116 HA 0.01 -0.04 0.33 -0.75 4.34 3.90 2mtaL1 ALA 116 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 2mtaL1 MET 117 H -0.00 0.06 0.22 -0.55 8.47 8.20 2mtaL1 MET 117 HA -0.05 0.27 0.88 -0.75 4.52 4.87 2mtaL1 MET 117 HB2 -0.03 0.01 0.08 -0.04 2.15 2.17 2mtaL1 MET 117 HB3 -0.07 -0.06 0.15 -0.04 2.03 2.01 2mtaL1 MET 117 HG2 -0.03 0.17 -0.24 -0.04 2.63 2.50 2mtaL1 MET 117 HG3 -0.06 -0.07 -0.02 -0.04 2.56 2.37 2mtaL1 MET 117 HE3 -0.48 -0.01 0.04 -0.04 2.10 1.61 2mtaL1 THR 118 H 0.02 -0.02 0.12 -0.55 8.28 7.86 2mtaL1 THR 118 HA 0.03 0.12 0.62 -0.75 4.39 4.42 2mtaL1 THR 118 HB 0.05 0.23 -0.02 -0.04 4.32 4.53 2mtaL1 THR 118 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 2mtaL1 TYR 119 H 0.14 0.15 0.18 -0.55 8.29 8.21 2mtaL1 TYR 119 HA 0.02 0.11 0.48 -0.75 4.56 4.42 2mtaL1 TYR 119 HB2 -0.04 0.01 -0.03 -0.04 3.06 2.96 2mtaL1 TYR 119 HB3 -0.02 -0.04 0.11 -0.04 2.98 2.99 2mtaL1 TYR 119 HD2 -0.01 -0.04 -0.13 -0.04 7.15 6.93 2mtaL1 TYR 119 HE2 -0.02 0.01 -0.19 -0.04 6.85 6.61 2mtaL1 HIS 120 H -0.27 0.45 0.30 -0.55 8.41 8.35 2mtaL1 HIS 120 HA -0.20 0.18 0.61 -0.75 4.63 4.47 2mtaL1 HIS 120 HB2 -0.06 -0.11 -0.11 -0.04 3.26 2.94 2mtaL1 HIS 120 HB3 -0.21 0.13 0.12 -0.04 3.20 3.20 2mtaL1 HIS 120 HD2 -0.21 -0.03 -0.12 -0.04 6.97 6.56 2mtaL1 HIS 120 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.66 2mtaL1 CYS 121 H -0.39 0.35 0.34 -0.55 8.50 8.26 2mtaL1 CYS 121 HA -0.49 0.04 0.54 -0.75 4.58 3.92 2mtaL1 CYS 121 HB2 -0.18 0.21 -0.06 -0.04 2.97 2.90 2mtaL1 CYS 121 HB3 -0.52 0.05 -0.30 -0.04 2.97 2.15 2mtaL1 THR 122 H 0.06 0.59 0.34 -0.55 8.28 8.72 2mtaL1 THR 122 HA 0.15 0.21 1.17 -0.75 4.39 5.17 2mtaL1 THR 122 HB 0.15 -0.07 -0.02 -0.04 4.32 4.33 2mtaL1 THR 122 HG23 0.26 0.08 -0.12 -0.04 1.22 1.41 2mtaL1 ILE 123 H 0.08 0.64 0.26 -0.55 8.25 8.67 2mtaL1 ILE 123 HA 0.02 0.09 0.72 -0.75 4.18 4.25 2mtaL1 ILE 123 HB -0.01 0.01 0.02 -0.04 1.89 1.87 2mtaL1 ILE 123 HG12 0.03 0.20 0.03 -0.04 1.49 1.71 2mtaL1 ILE 123 HG13 -0.00 0.02 -0.08 -0.04 1.21 1.11 2mtaL1 ILE 123 HG23 0.00 -0.02 -0.37 -0.04 0.93 0.50 2mtaL1 ILE 123 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.69 2mtaL1 SER 124 H -0.01 0.51 0.15 -0.55 8.46 8.56 2mtaL1 SER 124 HA -0.23 0.21 0.74 -0.75 4.49 4.46 2mtaL1 SER 124 HB2 0.02 -0.13 0.10 -0.04 3.95 3.90 2mtaL1 SER 124 HB3 -0.10 0.08 0.04 -0.04 3.93 3.91 2mtaL1 PRO 125 HA -0.08 -0.03 0.55 -0.51 4.44 4.37 2mtaL1 PRO 125 HB2 -0.05 0.09 0.03 -0.04 2.28 2.30 2mtaL1 PRO 125 HB3 -0.05 -0.00 0.13 -0.04 2.02 2.06 2mtaL1 PRO 125 HG2 -0.09 0.00 0.09 -0.04 2.03 1.99 2mtaL1 PRO 125 HG3 -0.05 0.06 0.07 -0.04 2.03 2.07 2mtaL1 PRO 125 HD2 -0.12 0.33 -0.07 -0.04 3.68 3.77 2mtaL1 PRO 125 HD3 -0.05 0.01 -0.00 -0.04 3.65 3.57 2mtaL1 ILE 126 H -0.06 0.08 0.19 -0.55 8.25 7.90 2mtaL1 ILE 126 HA -0.03 0.21 0.80 -0.75 4.18 4.40 2mtaL1 ILE 126 HB -0.03 -0.05 0.18 -0.04 1.89 1.94 2mtaL1 ILE 126 HG12 -0.04 0.05 -0.06 -0.04 1.49 1.40 2mtaL1 ILE 126 HG13 -0.16 0.03 -0.03 -0.04 1.21 1.01 2mtaL1 ILE 126 HG23 0.13 -0.00 -0.10 -0.04 0.93 0.91 2mtaL1 ILE 126 HD13 -0.19 -0.02 -0.03 -0.04 0.88 0.59 2mtaL1 VAL 127 H 0.01 0.74 0.30 -0.55 8.24 8.74 2mtaL1 VAL 127 HA 0.01 0.20 1.05 -0.75 4.13 4.63 2mtaL1 VAL 127 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 2mtaL1 VAL 127 HG13 -0.03 -0.00 -0.06 -0.04 0.97 0.83 2mtaL1 VAL 127 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.70 2mtaL1 GLY 128 H 0.11 0.37 0.25 -0.55 8.43 8.62 2mtaL1 GLY 128 HA2 0.09 0.01 0.20 -0.51 4.01 3.80 2mtaL1 GLY 128 HA3 0.05 0.15 0.61 -0.51 4.01 4.31 2mtaL1 LYS 129 H 0.03 0.14 0.18 -0.55 8.42 8.22 2mtaL1 LYS 129 HA -0.13 0.11 0.83 -0.75 4.32 4.37 2mtaL1 LYS 129 HB2 -0.09 -0.01 0.11 -0.04 1.87 1.83 2mtaL1 LYS 129 HB3 -0.07 -0.02 0.08 -0.04 1.79 1.75 2mtaL1 LYS 129 HG2 -0.20 -0.09 -0.01 -0.04 1.46 1.13 2mtaL1 LYS 129 HG3 -0.60 0.16 0.11 -0.04 1.46 1.08 2mtaL1 LYS 129 HD2 -0.10 -0.04 0.00 -0.04 1.69 1.51 2mtaL1 LYS 129 HD3 -0.19 0.00 0.03 -0.04 1.68 1.48 2mtaL1 LYS 129 HE2 -0.21 0.01 -0.00 -0.04 2.99 2.75 2mtaL1 LYS 129 HE3 -0.07 -0.03 0.02 -0.04 2.99 2.87 2mtaL1 ALA 130 H -0.11 0.49 -0.16 -0.55 8.40 8.08 2mtaL1 ALA 130 HA -0.01 0.07 0.46 -0.75 4.34 4.10 2mtaL1 ALA 130 HB3 0.04 0.04 -0.12 -0.04 1.41 1.32 2mtaL1 SER 131 H -0.04 0.14 -0.04 -0.55 8.46 7.98 2mtaL1 SER 131 HA -0.03 0.12 0.48 -0.75 4.49 4.31 2mtaL1 SER 131 HB2 -0.06 -0.00 0.10 -0.04 3.95 3.94 2mtaL1 SER 131 HB3 -0.03 0.05 0.09 -0.04 3.93 4.00