============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 14 1.000 9.382 13.905 9.747 -99.200 -91.000 TRP 27 1.040 18.030 0.525 9.778 -99.200 -91.000 TRP6 27 1.020 17.011 1.260 7.767 -99.200 -91.000 TRP 31 1.040 21.909 -4.090 13.803 -99.200 -91.000 TRP6 31 1.020 22.197 -1.793 14.345 -99.200 -91.000 TYR 35 0.840 11.399 -8.793 26.954 -99.200 -91.000 PHE 47 1.000 12.381 1.136 32.013 -99.200 -91.000 PHE 59 1.000 10.785 1.650 38.093 -99.200 -91.000 TYR 65 0.840 5.123 3.309 26.296 -99.200 -91.000 TYR 66 0.840 10.089 2.848 27.339 -99.200 -91.000 HIS 67 0.900 7.362 -7.072 30.241 -99.200 -91.000 TYR 70 0.840 12.625 -1.253 25.100 -99.200 -91.000 PHE 86 1.000 14.038 -11.097 10.813 -99.200 -91.000 HIS 87 0.900 21.271 -15.083 14.327 -99.200 -91.000 TYR 97 0.840 13.079 -9.125 4.833 -99.200 -91.000 TYR 99 0.840 13.587 1.419 0.263 -99.200 -91.000 TYR 102 0.840 9.604 8.099 1.995 -99.200 -91.000 TYR 107 0.840 4.600 8.369 15.424 -99.200 -91.000 TYR 116 0.840 13.121 5.335 5.843 -99.200 -91.000 PHE 118 1.000 14.233 -2.370 3.778 -99.200 -91.000 TYR 130 0.840 3.606 -7.807 3.738 -99.200 -91.000 PHE 133 1.000 15.084 -2.444 9.254 -99.200 -91.000 HIS 136 0.900 13.915 7.658 17.301 -99.200 -91.000 HIS 145 0.900 18.112 4.083 18.886 -99.200 -91.000 PHE 146 1.000 17.320 -2.528 13.929 -99.200 -91.000 HIS 147 0.900 12.628 1.957 18.755 -99.200 -91.000 PHE 149 1.000 7.127 -0.782 14.410 -99.200 -91.000 TRP 165 1.040 6.791 0.292 20.489 -99.200 -91.000 TRP6 165 1.020 7.950 0.822 22.485 -99.200 -91.000 TYR 168 0.840 16.137 -6.238 17.729 -99.200 -91.000 TYR 169 0.840 20.048 1.216 21.775 -99.200 -91.000 TYR 171 0.840 28.193 -8.379 18.029 -99.200 -91.000 HIS 185 0.900 21.258 9.006 19.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeeA1 PRO 9 HA 0.01 -0.05 0.11 -0.51 4.44 4.01 1oeeA1 PRO 9 HB2 0.03 0.00 -0.01 -0.04 2.28 2.26 1oeeA1 PRO 9 HB3 0.02 -0.02 0.07 -0.04 2.02 2.04 1oeeA1 PRO 9 HG2 0.04 0.01 -0.00 -0.04 2.03 2.04 1oeeA1 PRO 9 HG3 0.02 -0.01 0.02 -0.04 2.03 2.02 1oeeA1 PRO 9 HD2 0.04 0.01 0.01 -0.04 3.68 3.70 1oeeA1 PRO 9 HD3 0.03 0.01 0.03 -0.04 3.65 3.67 1oeeA1 LEU 10 H 0.02 0.22 0.10 -0.55 8.37 8.16 1oeeA1 LEU 10 HA 0.01 0.16 1.03 -0.75 4.35 4.80 1oeeA1 LEU 10 HB2 0.01 0.01 0.10 -0.04 1.64 1.72 1oeeA1 LEU 10 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.59 1oeeA1 LEU 10 HG 0.03 -0.01 -0.07 -0.04 1.64 1.54 1oeeA1 LEU 10 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 1oeeA1 LEU 10 HD23 0.04 0.03 -0.09 -0.04 0.89 0.82 1oeeA1 THR 11 H 0.01 0.14 0.14 -0.55 8.28 8.02 1oeeA1 THR 11 HA 0.01 0.18 0.62 -0.75 4.39 4.44 1oeeA1 THR 11 HB 0.01 -0.01 0.18 -0.04 4.32 4.45 1oeeA1 THR 11 HG23 0.00 0.06 0.06 -0.04 1.22 1.29 1oeeA1 GLU 12 H 0.01 0.19 0.17 -0.55 8.60 8.42 1oeeA1 GLU 12 HA 0.02 0.15 0.41 -0.75 4.29 4.12 1oeeA1 GLU 12 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 1oeeA1 GLU 12 HB3 0.02 -0.03 0.13 -0.04 1.99 2.06 1oeeA1 GLU 12 HG2 0.02 0.00 -0.06 -0.04 2.34 2.26 1oeeA1 GLU 12 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 1oeeA1 VAL 13 H 0.02 0.05 -0.13 -0.55 8.24 7.63 1oeeA1 VAL 13 HA 0.04 0.12 0.33 -0.75 4.13 3.87 1oeeA1 VAL 13 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 1oeeA1 VAL 13 HG13 0.02 0.03 -0.09 -0.04 0.97 0.88 1oeeA1 VAL 13 HG23 0.03 0.01 0.03 -0.04 0.95 0.97 1oeeA1 GLU 14 H 0.01 -0.01 -0.24 -0.55 8.60 7.82 1oeeA1 GLU 14 HA 0.01 0.08 0.43 -0.75 4.29 4.05 1oeeA1 GLU 14 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 1oeeA1 GLU 14 HB3 0.01 0.10 0.01 -0.04 1.99 2.08 1oeeA1 GLU 14 HG2 -0.01 0.07 0.04 -0.04 2.34 2.40 1oeeA1 GLU 14 HG3 -0.00 -0.09 0.05 -0.04 2.34 2.24 1oeeA1 GLN 15 H 0.02 0.59 -0.15 -0.55 8.47 8.39 1oeeA1 GLN 15 HA 0.01 0.05 0.42 -0.75 4.36 4.09 1oeeA1 GLN 15 HB2 0.01 0.04 -0.01 -0.04 2.15 2.15 1oeeA1 GLN 15 HB3 0.02 0.03 0.13 -0.04 2.02 2.15 1oeeA1 GLN 15 HG2 0.01 0.02 -0.10 -0.04 2.40 2.28 1oeeA1 GLN 15 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.37 1oeeA1 GLN 15 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1oeeA1 GLN 15 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 1oeeA1 LYS 16 H 0.04 0.60 -0.06 -0.55 8.42 8.45 1oeeA1 LYS 16 HA 0.05 0.04 0.51 -0.75 4.32 4.17 1oeeA1 LYS 16 HB2 0.07 0.03 0.13 -0.04 1.87 2.06 1oeeA1 LYS 16 HB3 0.07 0.01 0.02 -0.04 1.79 1.85 1oeeA1 LYS 16 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 1oeeA1 LYS 16 HG3 0.04 0.09 0.04 -0.04 1.46 1.58 1oeeA1 LYS 16 HD2 0.04 0.02 -0.05 -0.04 1.69 1.65 1oeeA1 LYS 16 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.63 1oeeA1 LYS 16 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.89 1oeeA1 LYS 16 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.89 1oeeA1 ALA 17 H 0.09 0.38 -0.16 -0.55 8.40 8.16 1oeeA1 ALA 17 HA 0.36 0.02 0.32 -0.75 4.34 4.28 1oeeA1 ALA 17 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 1oeeA1 ALA 18 H 0.08 0.57 -0.11 -0.55 8.40 8.39 1oeeA1 ALA 18 HA 0.17 0.15 0.60 -0.75 4.34 4.51 1oeeA1 ALA 18 HB3 0.02 0.04 0.16 -0.04 1.41 1.58 1oeeA1 ASN 19 H 0.09 0.27 -0.45 -0.55 8.53 7.89 1oeeA1 ASN 19 HA 0.06 0.13 0.68 -0.75 4.76 4.88 1oeeA1 ASN 19 HB2 0.05 0.03 0.15 -0.04 2.88 3.08 1oeeA1 ASN 19 HB3 0.04 -0.07 0.19 -0.04 2.79 2.91 1oeeA1 ASN 19 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.92 1oeeA1 ASN 19 HD22 -0.00 0.07 -0.06 -0.04 7.74 7.71 1oeeA1 GLY 20 H 0.21 0.50 -0.52 -0.55 8.43 8.07 1oeeA1 GLY 20 HA2 0.31 0.23 0.38 -0.51 4.01 4.41 1oeeA1 GLY 20 HA3 0.17 -0.06 0.52 -0.51 4.01 4.12 1oeeA1 VAL 21 H 0.18 0.65 -0.05 -0.55 8.24 8.47 1oeeA1 VAL 21 HA -0.10 0.14 0.91 -0.75 4.13 4.33 1oeeA1 VAL 21 HB 0.06 0.01 0.04 -0.04 2.12 2.19 1oeeA1 VAL 21 HG13 0.01 -0.04 -0.17 -0.04 0.97 0.72 1oeeA1 VAL 21 HG23 0.02 0.04 -0.15 -0.04 0.95 0.82 1oeeA1 PHE 22 H -0.31 0.34 0.08 -0.55 8.34 7.89 1oeeA1 PHE 22 HA 0.01 0.01 0.40 -0.75 4.62 4.29 1oeeA1 PHE 22 HB2 0.01 0.01 -0.05 -0.04 3.15 3.07 1oeeA1 PHE 22 HB3 0.02 0.17 -0.16 -0.04 3.06 3.05 1oeeA1 PHE 22 HD2 0.01 0.06 -0.61 -0.04 7.28 6.70 1oeeA1 PHE 22 HE2 0.01 0.05 -0.36 -0.04 7.38 7.04 1oeeA1 PHE 22 HZ -0.04 0.06 -0.34 -0.04 7.32 6.96 1oeeA1 ASP 23 H 0.15 0.13 0.09 -0.55 8.40 8.22 1oeeA1 ASP 23 HA 0.03 0.17 0.78 -0.75 4.63 4.86 1oeeA1 ASP 23 HB2 0.08 -0.01 0.09 -0.04 2.71 2.83 1oeeA1 ASP 23 HB3 0.06 -0.07 0.04 -0.04 2.70 2.68 1oeeA1 ASP 24 H 0.07 0.21 0.13 -0.55 8.40 8.26 1oeeA1 ASP 24 HA 0.24 0.12 0.34 -0.75 4.63 4.58 1oeeA1 ASP 24 HB2 0.07 -0.03 0.08 -0.04 2.71 2.78 1oeeA1 ASP 24 HB3 0.10 0.05 0.03 -0.04 2.70 2.84 1oeeA1 ALA 25 H 0.07 0.02 -0.29 -0.55 8.40 7.65 1oeeA1 ALA 25 HA 0.06 0.15 0.43 -0.75 4.34 4.22 1oeeA1 ALA 25 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 1oeeA1 ASN 26 H 0.08 0.35 -0.44 -0.55 8.53 7.98 1oeeA1 ASN 26 HA 0.02 0.15 0.73 -0.75 4.76 4.91 1oeeA1 ASN 26 HB2 0.08 0.10 0.08 -0.04 2.88 3.10 1oeeA1 ASN 26 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 1oeeA1 ASN 26 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.00 1oeeA1 ASN 26 HD22 0.07 -0.04 0.03 -0.04 7.74 7.75 1oeeA1 VAL 27 H 0.00 0.31 -0.32 -0.55 8.24 7.68 1oeeA1 VAL 27 HA -0.20 0.16 0.57 -0.75 4.13 3.91 1oeeA1 VAL 27 HB -0.13 0.08 0.10 -0.04 2.12 2.13 1oeeA1 VAL 27 HG13 -0.80 -0.02 -0.16 -0.04 0.97 -0.05 1oeeA1 VAL 27 HG23 -0.20 -0.03 -0.07 -0.04 0.95 0.60 1oeeA1 GLN 28 H -0.11 0.85 0.42 -0.55 8.47 9.08 1oeeA1 GLN 28 HA 0.09 0.09 0.81 -0.75 4.36 4.60 1oeeA1 GLN 28 HB2 -0.01 -0.03 0.15 -0.04 2.15 2.22 1oeeA1 GLN 28 HB3 0.04 -0.05 0.12 -0.04 2.02 2.08 1oeeA1 GLN 28 HG2 0.03 0.05 -0.15 -0.04 2.40 2.29 1oeeA1 GLN 28 HG3 -0.01 0.15 -0.48 -0.04 2.39 2.00 1oeeA1 GLN 28 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 1oeeA1 GLN 28 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 1oeeA1 ASN 29 H 0.24 0.08 0.13 -0.55 8.53 8.43 1oeeA1 ASN 29 HA 0.64 0.04 0.42 -0.75 4.76 5.10 1oeeA1 ASN 29 HB2 0.21 -0.02 0.11 -0.04 2.88 3.14 1oeeA1 ASN 29 HB3 0.32 0.09 0.06 -0.04 2.79 3.21 1oeeA1 ASN 29 HD21 0.14 0.02 0.03 -0.04 7.03 7.18 1oeeA1 ASN 29 HD22 0.21 0.00 0.07 -0.04 7.74 7.98 1oeeA1 ARG 30 H 0.27 0.11 0.11 -0.55 8.46 8.41 1oeeA1 ARG 30 HA -0.17 0.18 0.71 -0.75 4.34 4.30 1oeeA1 ARG 30 HB2 -0.41 0.01 -0.08 -0.04 1.90 1.38 1oeeA1 ARG 30 HB3 -0.43 -0.08 0.08 -0.04 1.80 1.32 1oeeA1 ARG 30 HG2 -0.34 -0.08 -0.29 -0.04 1.67 0.92 1oeeA1 ARG 30 HG3 -0.28 0.16 -0.68 -0.04 1.67 0.82 1oeeA1 ARG 30 HD2 -0.44 -0.01 -0.48 -0.04 3.22 2.25 1oeeA1 ARG 30 HD3 -1.45 0.01 -0.24 -0.04 3.22 1.50 1oeeA1 THR 31 H -0.24 0.22 0.14 -0.55 8.28 7.85 1oeeA1 THR 31 HA -0.28 0.21 0.81 -0.75 4.39 4.38 1oeeA1 THR 31 HB -0.05 -0.04 0.09 -0.04 4.32 4.27 1oeeA1 THR 31 HG23 -0.13 0.04 -0.20 -0.04 1.22 0.89 1oeeA1 LEU 32 H 0.22 0.22 0.10 -0.55 8.37 8.36 1oeeA1 LEU 32 HA 0.16 0.15 0.30 -0.75 4.35 4.20 1oeeA1 LEU 32 HB2 0.10 0.08 0.05 -0.04 1.64 1.82 1oeeA1 LEU 32 HB3 0.04 -0.05 0.01 -0.04 1.64 1.61 1oeeA1 LEU 32 HG -0.10 -0.05 -0.29 -0.04 1.64 1.16 1oeeA1 LEU 32 HD13 -0.73 0.02 -0.11 -0.04 0.93 0.07 1oeeA1 LEU 32 HD23 -0.04 -0.01 -0.22 -0.04 0.89 0.58 1oeeA1 SER 33 H -0.01 0.07 -0.33 -0.55 8.46 7.64 1oeeA1 SER 33 HA -0.02 0.03 0.23 -0.75 4.49 3.98 1oeeA1 SER 33 HB2 -0.04 0.06 0.05 -0.04 3.95 3.98 1oeeA1 SER 33 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 1oeeA1 ASP 34 H -0.27 0.37 -0.45 -0.55 8.40 7.50 1oeeA1 ASP 34 HA -0.37 0.02 0.47 -0.75 4.63 4.00 1oeeA1 ASP 34 HB2 -1.18 0.17 0.09 -0.04 2.71 1.75 1oeeA1 ASP 34 HB3 -1.51 0.09 0.00 -0.04 2.70 1.24 1oeeA1 TRP 35 H -0.08 0.53 -0.23 -0.55 7.97 7.64 1oeeA1 TRP 35 HA -0.02 0.21 0.79 -0.75 4.62 4.84 1oeeA1 TRP 35 HB2 -0.84 0.02 -0.03 -0.04 3.23 2.34 1oeeA1 TRP 35 HB3 -0.87 -0.00 0.00 -0.04 3.23 2.32 1oeeA1 TRP 35 HD1 -0.58 0.03 -0.16 -0.04 7.22 6.48 1oeeA1 TRP 35 HE1 -0.18 0.02 -0.14 -0.04 10.20 9.86 1oeeA1 TRP 35 HE3 -0.67 0.08 -0.02 -0.04 7.59 6.94 1oeeA1 TRP 35 HZ2 -0.14 0.03 -0.14 -0.04 7.44 7.15 1oeeA1 TRP 35 HZ3 -0.03 -0.09 -0.36 -0.04 7.13 6.60 1oeeA1 TRP 35 HH2 -0.37 -0.02 -0.14 -0.04 7.19 6.62 1oeeA1 ASP 36 H 0.06 0.22 -0.31 -0.55 8.40 7.83 1oeeA1 ASP 36 HA 0.17 0.01 0.39 -0.75 4.63 4.44 1oeeA1 ASP 36 HB2 0.04 0.16 0.14 -0.04 2.71 3.01 1oeeA1 ASP 36 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.68 1oeeA1 GLY 37 H 0.20 0.51 0.48 -0.55 8.43 9.07 1oeeA1 GLY 37 HA2 -0.08 -0.05 0.29 -0.51 4.01 3.66 1oeeA1 GLY 37 HA3 -0.28 0.20 0.79 -0.51 4.01 4.21 1oeeA1 VAL 38 H -0.37 0.15 0.24 -0.55 8.24 7.72 1oeeA1 VAL 38 HA -0.08 0.27 1.09 -0.75 4.13 4.65 1oeeA1 VAL 38 HB -0.73 -0.06 0.16 -0.04 2.12 1.45 1oeeA1 VAL 38 HG13 -0.61 0.01 -0.06 -0.04 0.97 0.27 1oeeA1 VAL 38 HG23 -0.27 -0.01 -0.04 -0.04 0.95 0.59 1oeeA1 TRP 39 H 0.20 0.57 0.35 -0.55 7.97 8.54 1oeeA1 TRP 39 HA 0.15 0.15 0.97 -0.75 4.62 5.13 1oeeA1 TRP 39 HB2 0.11 -0.06 -0.01 -0.04 3.23 3.24 1oeeA1 TRP 39 HB3 0.08 0.02 -0.23 -0.04 3.23 3.06 1oeeA1 TRP 39 HD1 0.13 0.13 -0.28 -0.04 7.22 7.16 1oeeA1 TRP 39 HE1 0.16 0.34 -0.38 -0.04 10.20 10.28 1oeeA1 TRP 39 HE3 0.01 -0.06 -0.68 -0.04 7.59 6.81 1oeeA1 TRP 39 HZ2 0.15 0.10 -0.27 -0.04 7.44 7.38 1oeeA1 TRP 39 HZ3 0.06 0.10 -0.44 -0.04 7.13 6.80 1oeeA1 TRP 39 HH2 0.12 0.30 -0.24 -0.04 7.19 7.33 1oeeA1 GLN 40 H 0.35 0.83 0.27 -0.55 8.47 9.38 1oeeA1 GLN 40 HA 0.25 0.22 1.13 -0.75 4.36 5.20 1oeeA1 GLN 40 HB2 0.19 -0.08 0.01 -0.04 2.15 2.22 1oeeA1 GLN 40 HB3 0.15 0.06 0.09 -0.04 2.02 2.28 1oeeA1 GLN 40 HG2 0.06 -0.05 0.02 -0.04 2.40 2.39 1oeeA1 GLN 40 HG3 0.05 0.17 -0.11 -0.04 2.39 2.46 1oeeA1 GLN 40 HE21 0.06 -0.14 0.11 -0.04 6.97 6.96 1oeeA1 GLN 40 HE22 0.03 0.31 0.16 -0.04 7.69 8.15 1oeeA1 SER 41 H 0.15 0.72 0.38 -0.55 8.46 9.15 1oeeA1 SER 41 HA -0.80 0.26 0.72 -0.75 4.49 3.92 1oeeA1 SER 41 HB2 -0.11 0.24 0.21 -0.04 3.95 4.25 1oeeA1 SER 41 HB3 0.01 -0.03 0.28 -0.04 3.93 4.15 1oeeA1 VAL 42 H -0.34 0.49 0.40 -0.55 8.24 8.24 1oeeA1 VAL 42 HA -0.15 0.10 0.54 -0.75 4.13 3.88 1oeeA1 VAL 42 HB -0.33 -0.09 0.10 -0.04 2.12 1.75 1oeeA1 VAL 42 HG13 -0.12 0.05 -0.05 -0.04 0.97 0.80 1oeeA1 VAL 42 HG23 -0.91 0.04 0.00 -0.04 0.95 0.04 1oeeA1 TYR 43 H -0.02 0.15 -0.16 -0.55 8.29 7.71 1oeeA1 TYR 43 HA -0.01 0.02 0.22 -0.75 4.56 4.03 1oeeA1 TYR 43 HB2 -0.06 0.26 0.09 -0.04 3.06 3.31 1oeeA1 TYR 43 HB3 -0.06 0.06 0.09 -0.04 2.98 3.03 1oeeA1 TYR 43 HD2 -0.03 0.07 0.01 -0.04 7.15 7.16 1oeeA1 TYR 43 HE2 -0.38 0.02 0.01 -0.04 6.85 6.46 1oeeA1 PRO 44 HA -0.20 0.04 0.45 -0.51 4.44 4.22 1oeeA1 PRO 44 HB2 -0.05 0.03 -0.06 -0.04 2.28 2.17 1oeeA1 PRO 44 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 1oeeA1 PRO 44 HG2 -0.00 0.14 0.04 -0.04 2.03 2.17 1oeeA1 PRO 44 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1oeeA1 PRO 44 HD2 -0.02 0.29 -0.34 -0.04 3.68 3.56 1oeeA1 PRO 44 HD3 0.07 0.09 0.03 -0.04 3.65 3.80 1oeeA1 LEU 45 H -0.07 0.32 -0.24 -0.55 8.37 7.84 1oeeA1 LEU 45 HA -0.05 -0.01 0.54 -0.75 4.35 4.07 1oeeA1 LEU 45 HB2 -0.09 0.30 0.11 -0.04 1.64 1.91 1oeeA1 LEU 45 HB3 -0.09 -0.08 -0.09 -0.04 1.64 1.34 1oeeA1 LEU 45 HG -0.09 0.06 0.05 -0.04 1.64 1.63 1oeeA1 LEU 45 HD13 -0.16 0.02 -0.01 -0.04 0.93 0.74 1oeeA1 LEU 45 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 1oeeA1 LEU 46 H 0.00 0.47 -0.13 -0.55 8.37 8.17 1oeeA1 LEU 46 HA 0.18 -0.10 0.46 -0.75 4.35 4.14 1oeeA1 LEU 46 HB2 0.35 0.02 0.05 -0.04 1.64 2.02 1oeeA1 LEU 46 HB3 0.07 0.17 0.13 -0.04 1.64 1.97 1oeeA1 LEU 46 HG 0.38 -0.10 -0.01 -0.04 1.64 1.87 1oeeA1 LEU 46 HD13 0.37 0.04 -0.18 -0.04 0.93 1.12 1oeeA1 LEU 46 HD23 0.10 0.01 -0.25 -0.04 0.89 0.71 1oeeA1 GLN 47 H -0.19 0.49 -0.06 -0.55 8.47 8.15 1oeeA1 GLN 47 HA -0.06 0.04 0.30 -0.75 4.36 3.88 1oeeA1 GLN 47 HB2 -0.24 0.05 0.15 -0.04 2.15 2.06 1oeeA1 GLN 47 HB3 -0.15 -0.02 0.03 -0.04 2.02 1.84 1oeeA1 GLN 47 HG2 -0.40 -0.02 0.01 -0.04 2.40 1.95 1oeeA1 GLN 47 HG3 -1.03 0.11 0.00 -0.04 2.39 1.44 1oeeA1 GLN 47 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.83 1oeeA1 GLN 47 HE22 -0.11 -0.00 -0.01 -0.04 7.69 7.53 1oeeA1 SER 48 H -0.05 0.47 -0.13 -0.55 8.46 8.20 1oeeA1 SER 48 HA -0.01 0.09 0.56 -0.75 4.49 4.37 1oeeA1 SER 48 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.97 1oeeA1 SER 48 HB3 -0.04 0.08 0.13 -0.04 3.93 4.06 1oeeA1 GLY 49 H 0.03 0.35 -0.31 -0.55 8.43 7.96 1oeeA1 GLY 49 HA2 0.11 0.03 0.32 -0.51 4.01 3.96 1oeeA1 GLY 49 HA3 0.05 0.21 0.85 -0.51 4.01 4.62 1oeeA1 LYS 50 H -0.00 0.26 0.03 -0.55 8.42 8.15 1oeeA1 LYS 50 HA -0.03 0.09 0.30 -0.75 4.32 3.93 1oeeA1 LYS 50 HB2 -0.04 0.04 0.17 -0.04 1.87 2.00 1oeeA1 LYS 50 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.69 1oeeA1 LYS 50 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.32 1oeeA1 LYS 50 HG3 -0.03 0.02 0.01 -0.04 1.46 1.41 1oeeA1 LYS 50 HD2 -0.02 -0.01 -0.13 -0.04 1.69 1.48 1oeeA1 LYS 50 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 1oeeA1 LYS 50 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1oeeA1 LYS 50 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1oeeA1 LEU 51 H -0.02 0.25 -0.28 -0.55 8.37 7.77 1oeeA1 LEU 51 HA -0.24 0.19 0.79 -0.75 4.35 4.33 1oeeA1 LEU 51 HB2 -0.04 0.03 -0.05 -0.04 1.64 1.54 1oeeA1 LEU 51 HB3 -0.66 -0.01 0.07 -0.04 1.64 0.99 1oeeA1 LEU 51 HG -0.04 -0.09 -0.51 -0.04 1.64 0.96 1oeeA1 LEU 51 HD13 0.12 0.02 -0.07 -0.04 0.93 0.95 1oeeA1 LEU 51 HD23 -0.18 0.03 -0.19 -0.04 0.89 0.51 1oeeA1 ASP 52 H 0.03 0.46 -0.30 -0.55 8.40 8.04 1oeeA1 ASP 52 HA 0.31 -0.04 0.38 -0.75 4.63 4.53 1oeeA1 ASP 52 HB2 0.11 0.23 0.15 -0.04 2.71 3.16 1oeeA1 ASP 52 HB3 0.23 -0.07 -0.01 -0.04 2.70 2.82 1oeeA1 PRO 53 HA 0.03 0.02 0.45 -0.51 4.44 4.43 1oeeA1 PRO 53 HB2 -0.07 0.07 -0.08 -0.04 2.28 2.16 1oeeA1 PRO 53 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 1oeeA1 PRO 53 HG2 -0.04 0.08 0.02 -0.04 2.03 2.04 1oeeA1 PRO 53 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 1oeeA1 PRO 53 HD2 -0.09 0.24 -0.32 -0.04 3.68 3.47 1oeeA1 PRO 53 HD3 -0.00 0.15 0.01 -0.04 3.65 3.77 1oeeA1 VAL 54 H -0.28 0.39 -0.36 -0.55 8.24 7.44 1oeeA1 VAL 54 HA -0.11 0.11 0.45 -0.75 4.13 3.82 1oeeA1 VAL 54 HB -0.80 0.12 0.15 -0.04 2.12 1.55 1oeeA1 VAL 54 HG13 -0.18 0.01 -0.15 -0.04 0.97 0.61 1oeeA1 VAL 54 HG23 -0.22 0.00 0.02 -0.04 0.95 0.71 1oeeA1 PHE 55 H -0.51 0.34 -0.03 -0.55 8.34 7.59 1oeeA1 PHE 55 HA -0.02 0.06 0.33 -0.75 4.62 4.23 1oeeA1 PHE 55 HB2 -0.35 0.06 0.09 -0.04 3.15 2.91 1oeeA1 PHE 55 HB3 -0.42 -0.06 0.05 -0.04 3.06 2.59 1oeeA1 PHE 55 HD2 -0.12 -0.01 -0.12 -0.04 7.28 6.99 1oeeA1 PHE 55 HE2 -0.25 0.02 -0.10 -0.04 7.38 7.01 1oeeA1 PHE 55 HZ 0.12 -0.01 -0.07 -0.04 7.32 7.33 1oeeA1 GLN 56 H 0.29 0.63 -0.12 -0.55 8.47 8.73 1oeeA1 GLN 56 HA 0.40 -0.04 0.42 -0.75 4.36 4.38 1oeeA1 GLN 56 HB2 0.25 0.00 0.06 -0.04 2.15 2.42 1oeeA1 GLN 56 HB3 0.13 0.08 0.15 -0.04 2.02 2.34 1oeeA1 GLN 56 HG2 0.08 0.04 -0.20 -0.04 2.40 2.27 1oeeA1 GLN 56 HG3 0.07 -0.06 0.02 -0.04 2.39 2.38 1oeeA1 GLN 56 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.89 1oeeA1 GLN 56 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 1oeeA1 LYS 57 H 0.08 0.51 -0.22 -0.55 8.42 8.24 1oeeA1 LYS 57 HA 0.06 -0.00 0.37 -0.75 4.32 3.99 1oeeA1 LYS 57 HB2 0.03 0.02 0.15 -0.04 1.87 2.03 1oeeA1 LYS 57 HB3 0.03 0.14 0.17 -0.04 1.79 2.09 1oeeA1 LYS 57 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 1oeeA1 LYS 57 HG3 0.03 -0.06 0.05 -0.04 1.46 1.43 1oeeA1 LYS 57 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1oeeA1 LYS 57 HD3 0.02 0.09 0.02 -0.04 1.68 1.76 1oeeA1 LYS 57 HE2 0.02 0.08 0.01 -0.04 2.99 3.06 1oeeA1 LYS 57 HE3 0.02 -0.07 0.00 -0.04 2.99 2.90 1oeeA1 LYS 58 H 0.10 0.42 -0.18 -0.55 8.42 8.21 1oeeA1 LYS 58 HA 0.07 0.06 0.33 -0.75 4.32 4.02 1oeeA1 LYS 58 HB2 0.15 -0.01 0.13 -0.04 1.87 2.11 1oeeA1 LYS 58 HB3 0.12 -0.05 -0.06 -0.04 1.79 1.75 1oeeA1 LYS 58 HG2 0.09 0.00 0.01 -0.04 1.46 1.51 1oeeA1 LYS 58 HG3 0.08 0.14 0.04 -0.04 1.46 1.68 1oeeA1 LYS 58 HD2 0.22 -0.09 -0.13 -0.04 1.69 1.66 1oeeA1 LYS 58 HD3 0.22 -0.04 -0.06 -0.04 1.68 1.76 1oeeA1 LYS 58 HE2 0.03 0.00 -0.08 -0.04 2.99 2.90 1oeeA1 LYS 58 HE3 0.16 -0.04 -0.06 -0.04 2.99 3.01 1oeeA1 ALA 59 H 0.14 0.63 -0.10 -0.55 8.40 8.53 1oeeA1 ALA 59 HA 0.08 0.05 0.32 -0.75 4.34 4.04 1oeeA1 ALA 59 HB3 0.18 -0.04 -0.03 -0.04 1.41 1.48 1oeeA1 ASP 60 H 0.10 0.48 -0.23 -0.55 8.40 8.19 1oeeA1 ASP 60 HA 0.06 -0.01 0.40 -0.75 4.63 4.32 1oeeA1 ASP 60 HB2 0.06 0.15 0.18 -0.04 2.71 3.06 1oeeA1 ASP 60 HB3 0.04 -0.06 -0.04 -0.04 2.70 2.60 1oeeA1 ALA 61 H 0.05 0.45 -0.17 -0.55 8.40 8.18 1oeeA1 ALA 61 HA 0.03 0.02 0.47 -0.75 4.34 4.11 1oeeA1 ALA 61 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1oeeA1 ASP 62 H 0.04 0.43 -0.29 -0.55 8.40 8.03 1oeeA1 ASP 62 HA 0.02 0.10 1.04 -0.75 4.63 5.03 1oeeA1 ASP 62 HB2 0.03 0.05 -0.00 -0.04 2.71 2.74 1oeeA1 ASP 62 HB3 0.03 0.04 0.15 -0.04 2.70 2.88 1oeeA1 LYS 63 H 0.02 0.17 0.13 -0.55 8.42 8.18 1oeeA1 LYS 63 HA 0.02 0.17 0.26 -0.75 4.32 4.02 1oeeA1 LYS 63 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 1oeeA1 LYS 63 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1oeeA1 LYS 63 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1oeeA1 LYS 63 HG3 0.02 -0.00 0.04 -0.04 1.46 1.47 1oeeA1 LYS 63 HD2 0.02 -0.15 -0.19 -0.04 1.69 1.33 1oeeA1 LYS 63 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1oeeA1 LYS 63 HE2 0.02 -0.12 0.01 -0.04 2.99 2.86 1oeeA1 LYS 63 HE3 0.02 0.19 -0.03 -0.04 2.99 3.14 1oeeA1 THR 64 H 0.01 0.02 -0.30 -0.55 8.28 7.47 1oeeA1 THR 64 HA 0.01 0.17 0.72 -0.75 4.39 4.54 1oeeA1 THR 64 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 1oeeA1 THR 64 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.15 1oeeA1 LYS 65 H 0.02 0.56 -0.21 -0.55 8.42 8.23 1oeeA1 LYS 65 HA 0.00 0.12 0.98 -0.75 4.32 4.67 1oeeA1 LYS 65 HB2 0.01 0.10 -0.00 -0.04 1.87 1.94 1oeeA1 LYS 65 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 1oeeA1 LYS 65 HG2 -0.05 -0.02 -0.07 -0.04 1.46 1.28 1oeeA1 LYS 65 HG3 -0.02 -0.04 -0.47 -0.04 1.46 0.89 1oeeA1 LYS 65 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1oeeA1 LYS 65 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.53 1oeeA1 LYS 65 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1oeeA1 LYS 65 HE3 -0.08 0.03 -0.06 -0.04 2.99 2.84 1oeeA1 THR 66 H 0.02 0.06 0.17 -0.55 8.28 7.98 1oeeA1 THR 66 HA 0.08 0.39 1.04 -0.75 4.39 5.15 1oeeA1 THR 66 HB 0.09 -0.05 0.16 -0.04 4.32 4.48 1oeeA1 THR 66 HG23 0.04 0.06 -0.10 -0.04 1.22 1.18 1oeeA1 PHE 67 H 0.24 0.24 0.15 -0.55 8.34 8.42 1oeeA1 PHE 67 HA 0.09 0.15 0.38 -0.75 4.62 4.48 1oeeA1 PHE 67 HB2 0.07 0.11 0.11 -0.04 3.15 3.39 1oeeA1 PHE 67 HB3 0.05 -0.05 0.14 -0.04 3.06 3.15 1oeeA1 PHE 67 HD2 0.09 0.02 -0.24 -0.04 7.28 7.11 1oeeA1 PHE 67 HE2 0.14 0.09 -0.01 -0.04 7.38 7.56 1oeeA1 PHE 67 HZ 0.20 0.01 0.01 -0.04 7.32 7.50 1oeeA1 ALA 68 H 0.22 0.13 -0.07 -0.55 8.40 8.13 1oeeA1 ALA 68 HA 0.07 0.08 0.35 -0.75 4.34 4.08 1oeeA1 ALA 68 HB3 0.09 0.03 0.06 -0.04 1.41 1.55 1oeeA1 GLU 69 H 0.01 0.05 -0.32 -0.55 8.60 7.80 1oeeA1 GLU 69 HA -0.02 0.07 0.41 -0.75 4.29 3.99 1oeeA1 GLU 69 HB2 -0.00 -0.00 0.10 -0.04 2.09 2.14 1oeeA1 GLU 69 HB3 -0.01 -0.03 0.17 -0.04 1.99 2.08 1oeeA1 GLU 69 HG2 -0.06 0.04 -0.27 -0.04 2.34 2.02 1oeeA1 GLU 69 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 1oeeA1 ILE 70 H -0.06 0.52 -0.06 -0.55 8.25 8.09 1oeeA1 ILE 70 HA -0.03 0.06 0.44 -0.75 4.18 3.90 1oeeA1 ILE 70 HB -0.08 0.06 0.17 -0.04 1.89 2.00 1oeeA1 ILE 70 HG12 0.03 0.01 -0.04 -0.04 1.49 1.46 1oeeA1 ILE 70 HG13 -0.02 -0.08 -0.02 -0.04 1.21 1.05 1oeeA1 ILE 70 HG23 0.18 -0.01 -0.10 -0.04 0.93 0.96 1oeeA1 ILE 70 HD13 0.07 -0.00 -0.23 -0.04 0.88 0.67 1oeeA1 LYS 71 H -0.45 0.70 0.02 -0.55 8.42 8.13 1oeeA1 LYS 71 HA -1.27 0.01 0.36 -0.75 4.32 2.67 1oeeA1 LYS 71 HB2 -0.90 -0.01 0.08 -0.04 1.87 1.00 1oeeA1 LYS 71 HB3 -0.34 0.03 0.09 -0.04 1.79 1.53 1oeeA1 LYS 71 HG2 -0.08 0.01 -0.19 -0.04 1.46 1.16 1oeeA1 LYS 71 HG3 -0.34 -0.04 0.01 -0.04 1.46 1.05 1oeeA1 LYS 71 HD2 0.20 -0.04 -0.03 -0.04 1.69 1.78 1oeeA1 LYS 71 HD3 0.16 -0.01 -0.04 -0.04 1.68 1.75 1oeeA1 LYS 71 HE2 0.17 -0.00 -0.06 -0.04 2.99 3.06 1oeeA1 LYS 71 HE3 0.27 0.03 -0.03 -0.04 2.99 3.21 1oeeA1 ASP 72 H -0.14 0.58 -0.12 -0.55 8.40 8.17 1oeeA1 ASP 72 HA -0.06 -0.01 0.52 -0.75 4.63 4.33 1oeeA1 ASP 72 HB2 -0.06 -0.02 0.14 -0.04 2.71 2.72 1oeeA1 ASP 72 HB3 -0.05 0.12 0.17 -0.04 2.70 2.90 1oeeA1 TYR 73 H 0.01 0.50 -0.22 -0.55 8.29 8.03 1oeeA1 TYR 73 HA -0.16 0.01 0.50 -0.75 4.56 4.16 1oeeA1 TYR 73 HB2 -0.13 0.02 0.15 -0.04 3.06 3.06 1oeeA1 TYR 73 HB3 -0.23 0.21 0.24 -0.04 2.98 3.16 1oeeA1 TYR 73 HD2 -0.60 -0.01 -0.04 -0.04 7.15 6.46 1oeeA1 TYR 73 HE2 -0.19 -0.00 -0.03 -0.04 6.85 6.59 1oeeA1 TYR 74 H -0.08 0.45 -0.10 -0.55 8.29 8.01 1oeeA1 TYR 74 HA -0.50 0.09 0.62 -0.75 4.56 4.01 1oeeA1 TYR 74 HB2 -0.41 0.06 0.11 -0.04 3.06 2.78 1oeeA1 TYR 74 HB3 -0.25 -0.07 0.02 -0.04 2.98 2.64 1oeeA1 TYR 74 HD2 -0.27 0.06 -0.02 -0.04 7.15 6.87 1oeeA1 TYR 74 HE2 0.27 0.00 -0.05 -0.04 6.85 7.02 1oeeA1 HIS 75 H -0.03 0.50 -0.14 -0.55 8.41 8.19 1oeeA1 HIS 75 HA 0.11 -0.03 0.49 -0.75 4.63 4.44 1oeeA1 HIS 75 HB2 -0.03 0.07 0.11 -0.04 3.26 3.38 1oeeA1 HIS 75 HB3 -0.07 0.10 0.20 -0.04 3.20 3.38 1oeeA1 HIS 75 HD2 0.07 0.00 -0.05 -0.04 6.97 6.95 1oeeA1 HIS 75 HE1 0.12 -0.02 -0.04 -0.04 7.75 7.76 1oeeA1 LYS 76 H -0.13 0.56 -0.06 -0.55 8.42 8.23 1oeeA1 LYS 76 HA -0.16 -0.04 0.45 -0.75 4.32 3.81 1oeeA1 LYS 76 HB2 -0.38 0.17 0.18 -0.04 1.87 1.80 1oeeA1 LYS 76 HB3 -0.30 -0.02 -0.02 -0.04 1.79 1.41 1oeeA1 LYS 76 HG2 -0.11 -0.09 0.04 -0.04 1.46 1.25 1oeeA1 LYS 76 HG3 -0.11 0.05 0.11 -0.04 1.46 1.46 1oeeA1 LYS 76 HD2 -0.10 0.03 -0.01 -0.04 1.69 1.57 1oeeA1 LYS 76 HD3 -0.13 0.01 0.03 -0.04 1.68 1.55 1oeeA1 LYS 76 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1oeeA1 LYS 76 HE3 -0.07 -0.04 -0.00 -0.04 2.99 2.84 1oeeA1 GLY 77 H -0.88 0.38 -0.15 -0.55 8.43 7.23 1oeeA1 GLY 77 HA2 -2.15 0.15 0.53 -0.51 4.01 2.04 1oeeA1 GLY 77 HA3 -2.94 0.01 0.35 -0.51 4.01 0.92 1oeeA1 TYR 78 H -0.44 0.65 -0.13 -0.55 8.29 7.82 1oeeA1 TYR 78 HA -0.14 0.07 0.23 -0.75 4.56 3.96 1oeeA1 TYR 78 HB2 0.07 0.11 0.07 -0.04 3.06 3.27 1oeeA1 TYR 78 HB3 0.06 -0.22 0.04 -0.04 2.98 2.83 1oeeA1 TYR 78 HD2 0.26 0.03 -0.12 -0.04 7.15 7.28 1oeeA1 TYR 78 HE2 0.47 0.01 -0.06 -0.04 6.85 7.23 1oeeA1 ALA 79 H -0.44 0.41 -0.22 -0.55 8.40 7.62 1oeeA1 ALA 79 HA -1.99 -0.12 0.39 -0.75 4.34 1.86 1oeeA1 ALA 79 HB3 -0.38 0.04 0.09 -0.04 1.41 1.11 1oeeA1 THR 80 H -0.65 0.21 0.28 -0.55 8.28 7.57 1oeeA1 THR 80 HA -0.11 0.03 0.46 -0.75 4.39 4.02 1oeeA1 THR 80 HB -0.08 0.30 -0.02 -0.04 4.32 4.47 1oeeA1 THR 80 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.15 1oeeA1 ASP 81 H 0.01 0.17 0.14 -0.55 8.40 8.17 1oeeA1 ASP 81 HA 0.09 0.22 0.90 -0.75 4.63 5.08 1oeeA1 ASP 81 HB2 0.06 -0.04 0.21 -0.04 2.71 2.90 1oeeA1 ASP 81 HB3 0.05 0.03 0.08 -0.04 2.70 2.81 1oeeA1 ILE 82 H 0.10 0.06 -0.10 -0.55 8.25 7.76 1oeeA1 ILE 82 HA 0.17 0.21 0.82 -0.75 4.18 4.63 1oeeA1 ILE 82 HB 0.25 0.01 0.10 -0.04 1.89 2.21 1oeeA1 ILE 82 HG12 0.13 0.03 -0.15 -0.04 1.49 1.45 1oeeA1 ILE 82 HG13 0.08 -0.14 -0.11 -0.04 1.21 1.00 1oeeA1 ILE 82 HG23 0.31 -0.01 -0.17 -0.04 0.93 1.02 1oeeA1 ILE 82 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 1oeeA1 GLU 83 H 0.17 0.43 0.29 -0.55 8.60 8.95 1oeeA1 GLU 83 HA 0.15 0.03 0.36 -0.75 4.29 4.07 1oeeA1 GLU 83 HB2 0.13 0.05 0.09 -0.04 2.09 2.33 1oeeA1 GLU 83 HB3 0.11 -0.03 -0.01 -0.04 1.99 2.02 1oeeA1 GLU 83 HG2 0.11 0.00 -0.03 -0.04 2.34 2.38 1oeeA1 GLU 83 HG3 0.08 0.00 0.01 -0.04 2.34 2.39 1oeeA1 MET 84 H 0.22 0.33 0.20 -0.55 8.47 8.67 1oeeA1 MET 84 HA 0.30 0.27 0.86 -0.75 4.52 5.19 1oeeA1 MET 84 HB2 -0.09 -0.09 -0.02 -0.04 2.15 1.90 1oeeA1 MET 84 HB3 0.01 0.10 0.14 -0.04 2.03 2.25 1oeeA1 MET 84 HG2 0.09 0.11 -0.10 -0.04 2.63 2.70 1oeeA1 MET 84 HG3 0.07 -0.11 -0.26 -0.04 2.56 2.21 1oeeA1 MET 84 HE3 -0.42 -0.01 -0.08 -0.04 2.10 1.55 1oeeA1 ILE 85 H 0.21 0.57 0.28 -0.55 8.25 8.76 1oeeA1 ILE 85 HA 0.04 0.38 1.03 -0.75 4.18 4.88 1oeeA1 ILE 85 HB -0.03 -0.03 -0.02 -0.04 1.89 1.78 1oeeA1 ILE 85 HG12 -0.08 0.02 -0.08 -0.04 1.49 1.31 1oeeA1 ILE 85 HG13 -0.22 -0.07 -0.54 -0.04 1.21 0.34 1oeeA1 ILE 85 HG23 -0.18 0.00 -0.21 -0.04 0.93 0.50 1oeeA1 ILE 85 HD13 -0.57 0.00 -0.19 -0.04 0.88 0.08 1oeeA1 GLY 86 H 0.06 0.50 0.34 -0.55 8.43 8.78 1oeeA1 GLY 86 HA2 0.12 0.28 1.18 -0.51 4.01 5.08 1oeeA1 GLY 86 HA3 0.05 -0.04 0.40 -0.51 4.01 3.91 1oeeA1 ILE 87 H 0.17 0.76 0.36 -0.55 8.25 8.98 1oeeA1 ILE 87 HA 0.02 0.40 1.03 -0.75 4.18 4.88 1oeeA1 ILE 87 HB 0.23 0.17 0.01 -0.04 1.89 2.25 1oeeA1 ILE 87 HG12 -0.09 -0.02 -0.12 -0.04 1.49 1.22 1oeeA1 ILE 87 HG13 0.10 -0.07 -0.62 -0.04 1.21 0.57 1oeeA1 ILE 87 HG23 -0.02 -0.04 -0.33 -0.04 0.93 0.50 1oeeA1 ILE 87 HD13 -0.21 0.03 -0.19 -0.04 0.88 0.47 1oeeA1 GLU 88 H 0.02 0.52 0.14 -0.55 8.60 8.73 1oeeA1 GLU 88 HA 0.02 0.02 0.68 -0.75 4.29 4.26 1oeeA1 GLU 88 HB2 0.02 0.11 -0.34 -0.04 2.09 1.83 1oeeA1 GLU 88 HB3 0.02 0.02 -0.10 -0.04 1.99 1.89 1oeeA1 GLU 88 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 1oeeA1 GLU 88 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1oeeA1 ASP 89 H 0.01 0.17 0.13 -0.55 8.40 8.17 1oeeA1 ASP 89 HA 0.01 0.04 0.35 -0.75 4.63 4.28 1oeeA1 ASP 89 HB2 0.01 0.14 -0.21 -0.04 2.71 2.62 1oeeA1 ASP 89 HB3 0.01 0.04 0.17 -0.04 2.70 2.88 1oeeA1 GLY 90 H 0.02 0.00 -0.30 -0.55 8.43 7.61 1oeeA1 GLY 90 HA2 0.05 -0.05 0.23 -0.51 4.01 3.72 1oeeA1 GLY 90 HA3 0.05 0.14 0.39 -0.51 4.01 4.08 1oeeA1 ILE 91 H 0.03 0.41 -0.32 -0.55 8.25 7.82 1oeeA1 ILE 91 HA 0.06 0.27 0.93 -0.75 4.18 4.69 1oeeA1 ILE 91 HB 0.02 0.06 0.01 -0.04 1.89 1.94 1oeeA1 ILE 91 HG12 0.02 -0.02 -0.29 -0.04 1.49 1.16 1oeeA1 ILE 91 HG13 0.02 0.16 -0.12 -0.04 1.21 1.22 1oeeA1 ILE 91 HG23 0.01 -0.03 -0.31 -0.04 0.93 0.56 1oeeA1 ILE 91 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 1oeeA1 VAL 92 H 0.14 0.52 0.36 -0.55 8.24 8.71 1oeeA1 VAL 92 HA -0.11 0.32 1.07 -0.75 4.13 4.65 1oeeA1 VAL 92 HB 0.08 -0.05 0.13 -0.04 2.12 2.23 1oeeA1 VAL 92 HG13 -0.68 0.01 -0.19 -0.04 0.97 0.07 1oeeA1 VAL 92 HG23 -0.15 -0.00 -0.13 -0.04 0.95 0.62 1oeeA1 GLU 93 H -0.14 0.81 0.35 -0.55 8.60 9.08 1oeeA1 GLU 93 HA -0.12 0.23 1.14 -0.75 4.29 4.79 1oeeA1 GLU 93 HB2 0.06 -0.06 0.20 -0.04 2.09 2.26 1oeeA1 GLU 93 HB3 -0.06 0.02 -0.10 -0.04 1.99 1.81 1oeeA1 GLU 93 HG2 -0.04 0.04 -0.09 -0.04 2.34 2.21 1oeeA1 GLU 93 HG3 -0.01 -0.04 -0.22 -0.04 2.34 2.03 1oeeA1 PHE 94 H 0.08 0.65 0.30 -0.55 8.34 8.81 1oeeA1 PHE 94 HA 0.07 0.21 0.97 -0.75 4.62 5.12 1oeeA1 PHE 94 HB2 0.00 -0.10 0.15 -0.04 3.15 3.17 1oeeA1 PHE 94 HB3 0.02 0.02 -0.02 -0.04 3.06 3.04 1oeeA1 PHE 94 HD2 -0.01 0.01 -0.13 -0.04 7.28 7.11 1oeeA1 PHE 94 HE2 0.02 0.01 -0.14 -0.04 7.38 7.22 1oeeA1 PHE 94 HZ -0.19 0.01 -0.14 -0.04 7.32 6.96 1oeeA1 HIS 95 H 0.31 0.86 0.36 -0.55 8.41 9.39 1oeeA1 HIS 95 HA 0.09 0.21 1.01 -0.75 4.63 5.18 1oeeA1 HIS 95 HB2 0.08 -0.09 0.23 -0.04 3.26 3.44 1oeeA1 HIS 95 HB3 0.06 0.06 0.04 -0.04 3.20 3.32 1oeeA1 HIS 95 HD2 0.00 0.12 -0.26 -0.04 6.97 6.78 1oeeA1 HIS 95 HE1 0.00 -0.01 -0.09 -0.04 7.75 7.61 1oeeA1 ARG 96 H 0.08 0.63 0.30 -0.55 8.46 8.92 1oeeA1 ARG 96 HA 0.12 0.23 0.97 -0.75 4.34 4.91 1oeeA1 ARG 96 HB2 0.06 0.03 0.03 -0.04 1.90 1.97 1oeeA1 ARG 96 HB3 0.06 -0.08 0.19 -0.04 1.80 1.92 1oeeA1 ARG 96 HG2 0.08 0.09 -0.13 -0.04 1.67 1.67 1oeeA1 ARG 96 HG3 0.08 -0.03 -0.18 -0.04 1.67 1.50 1oeeA1 ARG 96 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 1oeeA1 ARG 96 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1oeeA1 ASN 97 H 0.07 0.18 0.18 -0.55 8.53 8.42 1oeeA1 ASN 97 HA 0.07 0.03 0.54 -0.75 4.76 4.64 1oeeA1 ASN 97 HB2 0.05 0.03 0.21 -0.04 2.88 3.13 1oeeA1 ASN 97 HB3 0.04 -0.01 0.24 -0.04 2.79 3.02 1oeeA1 ASN 97 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1oeeA1 ASN 97 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 1oeeA1 ASN 98 H 0.07 0.17 0.28 -0.55 8.53 8.51 1oeeA1 ASN 98 HA 0.06 -0.00 0.39 -0.75 4.76 4.45 1oeeA1 ASN 98 HB2 0.04 -0.06 -0.06 -0.04 2.88 2.76 1oeeA1 ASN 98 HB3 0.03 0.16 0.02 -0.04 2.79 2.96 1oeeA1 ASN 98 HD21 0.03 -0.02 0.05 -0.04 7.03 7.05 1oeeA1 ASN 98 HD22 0.04 -0.01 0.10 -0.04 7.74 7.82 1oeeA1 GLU 99 H 0.04 0.22 -1.01 -0.55 8.60 7.31 1oeeA1 GLU 99 HA 0.01 0.11 0.62 -0.75 4.29 4.27 1oeeA1 GLU 99 HB2 0.03 0.09 0.01 -0.04 2.09 2.18 1oeeA1 GLU 99 HB3 0.02 -0.06 -0.12 -0.04 1.99 1.79 1oeeA1 GLU 99 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1oeeA1 GLU 99 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 1oeeA1 THR 100 H -0.01 0.23 0.15 -0.55 8.28 8.10 1oeeA1 THR 100 HA -0.09 0.33 1.04 -0.75 4.39 4.91 1oeeA1 THR 100 HB -0.09 -0.03 0.04 -0.04 4.32 4.20 1oeeA1 THR 100 HG23 -0.39 -0.01 -0.21 -0.04 1.22 0.58 1oeeA1 THR 101 H 0.05 0.51 0.34 -0.55 8.28 8.63 1oeeA1 THR 101 HA 0.03 0.17 0.90 -0.75 4.39 4.73 1oeeA1 THR 101 HB 0.07 -0.09 -0.10 -0.04 4.32 4.16 1oeeA1 THR 101 HG23 0.02 0.04 -0.16 -0.04 1.22 1.07 1oeeA1 SER 102 H 0.06 0.21 0.24 -0.55 8.46 8.43 1oeeA1 SER 102 HA 0.13 0.32 0.72 -0.75 4.49 4.91 1oeeA1 SER 102 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 1oeeA1 SER 102 HB3 -0.01 0.04 -0.11 -0.04 3.93 3.82 1oeeA1 CYS 103 H 0.10 0.53 0.32 -0.55 8.50 8.90 1oeeA1 CYS 103 HA -0.07 0.07 0.44 -0.75 4.58 4.27 1oeeA1 CYS 103 HB2 -0.16 0.06 -0.05 -0.04 2.97 2.78 1oeeA1 CYS 103 HB3 -0.61 0.03 -0.05 -0.04 2.97 2.29 1oeeA1 LYS 104 H -0.08 0.14 0.10 -0.55 8.42 8.02 1oeeA1 LYS 104 HA 0.05 0.34 0.85 -0.75 4.32 4.81 1oeeA1 LYS 104 HB2 0.00 -0.03 0.06 -0.04 1.87 1.86 1oeeA1 LYS 104 HB3 -0.01 -0.05 0.22 -0.04 1.79 1.90 1oeeA1 LYS 104 HG2 0.05 0.03 -0.05 -0.04 1.46 1.45 1oeeA1 LYS 104 HG3 0.04 0.07 -0.02 -0.04 1.46 1.51 1oeeA1 LYS 104 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 1oeeA1 LYS 104 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1oeeA1 LYS 104 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 1oeeA1 LYS 104 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 1oeeA1 TYR 105 H 0.25 0.25 0.14 -0.55 8.29 8.38 1oeeA1 TYR 105 HA 0.11 0.05 0.16 -0.75 4.56 4.12 1oeeA1 TYR 105 HB2 0.03 -0.02 0.01 -0.04 3.06 3.03 1oeeA1 TYR 105 HB3 0.29 -0.00 -0.21 -0.04 2.98 3.02 1oeeA1 TYR 105 HD2 0.09 -0.03 -0.27 -0.04 7.15 6.91 1oeeA1 TYR 105 HE2 0.14 0.08 -0.18 -0.04 6.85 6.84 1oeeA1 ASP 106 H 0.23 0.75 0.40 -0.55 8.40 9.23 1oeeA1 ASP 106 HA 0.23 0.10 0.92 -0.75 4.63 5.13 1oeeA1 ASP 106 HB2 0.12 0.00 0.18 -0.04 2.71 2.98 1oeeA1 ASP 106 HB3 0.12 0.09 0.08 -0.04 2.70 2.94 1oeeA1 TYR 107 H 0.33 0.11 0.20 -0.55 8.29 8.38 1oeeA1 TYR 107 HA -0.44 0.16 0.77 -0.75 4.56 4.30 1oeeA1 TYR 107 HB2 0.12 -0.07 0.18 -0.04 3.06 3.25 1oeeA1 TYR 107 HB3 0.02 0.01 0.16 -0.04 2.98 3.13 1oeeA1 TYR 107 HD2 -0.75 0.04 0.03 -0.04 7.15 6.43 1oeeA1 TYR 107 HE2 0.07 0.01 0.01 -0.04 6.85 6.90 1oeeA1 ASP 108 H -0.79 0.62 0.33 -0.55 8.40 8.01 1oeeA1 ASP 108 HA -0.25 0.16 0.79 -0.75 4.63 4.58 1oeeA1 ASP 108 HB2 -0.08 0.01 -0.30 -0.04 2.71 2.30 1oeeA1 ASP 108 HB3 -0.19 -0.02 -0.18 -0.04 2.70 2.28 1oeeA1 GLY 109 H -2.29 0.02 0.13 -0.55 8.43 5.75 1oeeA1 GLY 109 HA2 -0.57 -0.02 0.35 -0.51 4.01 3.26 1oeeA1 GLY 109 HA3 -0.43 0.16 0.72 -0.51 4.01 3.94 1oeeA1 TYR 110 H -0.53 0.25 0.24 -0.55 8.29 7.70 1oeeA1 TYR 110 HA -0.24 0.22 1.07 -0.75 4.56 4.86 1oeeA1 TYR 110 HB2 -0.60 0.12 0.01 -0.04 3.06 2.55 1oeeA1 TYR 110 HB3 -0.41 -0.08 -0.20 -0.04 2.98 2.25 1oeeA1 TYR 110 HD2 0.03 -0.07 -0.38 -0.04 7.15 6.69 1oeeA1 TYR 110 HE2 0.04 -0.05 -0.16 -0.04 6.85 6.63 1oeeA1 LYS 111 H -0.04 0.57 0.31 -0.55 8.42 8.71 1oeeA1 LYS 111 HA 0.01 0.11 0.75 -0.75 4.32 4.44 1oeeA1 LYS 111 HB2 -0.05 -0.04 0.03 -0.04 1.87 1.77 1oeeA1 LYS 111 HB3 -0.04 0.08 -0.02 -0.04 1.79 1.77 1oeeA1 LYS 111 HG2 -0.11 0.02 -0.57 -0.04 1.46 0.76 1oeeA1 LYS 111 HG3 -0.09 -0.06 -0.15 -0.04 1.46 1.13 1oeeA1 LYS 111 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.54 1oeeA1 LYS 111 HD3 -0.08 0.04 0.11 -0.04 1.68 1.70 1oeeA1 LYS 111 HE2 -0.12 -0.00 -0.08 -0.04 2.99 2.74 1oeeA1 LYS 111 HE3 -0.09 -0.06 -0.04 -0.04 2.99 2.76 1oeeA1 ILE 112 H 0.08 0.14 0.13 -0.55 8.25 8.05 1oeeA1 ILE 112 HA 0.06 0.21 0.91 -0.75 4.18 4.61 1oeeA1 ILE 112 HB 0.07 -0.04 0.10 -0.04 1.89 1.98 1oeeA1 ILE 112 HG12 0.10 0.05 -0.04 -0.04 1.49 1.56 1oeeA1 ILE 112 HG13 0.22 -0.09 -0.06 -0.04 1.21 1.23 1oeeA1 ILE 112 HG23 0.15 0.01 -0.11 -0.04 0.93 0.94 1oeeA1 ILE 112 HD13 0.17 0.00 0.01 -0.04 0.88 1.03 1oeeA1 LEU 113 H -0.05 0.71 0.35 -0.55 8.37 8.84 1oeeA1 LEU 113 HA -0.13 0.13 0.85 -0.75 4.35 4.45 1oeeA1 LEU 113 HB2 -0.29 -0.05 -0.02 -0.04 1.64 1.24 1oeeA1 LEU 113 HB3 -0.26 0.06 -0.13 -0.04 1.64 1.27 1oeeA1 LEU 113 HG -0.05 -0.05 -0.25 -0.04 1.64 1.25 1oeeA1 LEU 113 HD13 0.03 0.01 -0.09 -0.04 0.93 0.85 1oeeA1 LEU 113 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.65 1oeeA1 THR 114 H -0.17 0.20 0.11 -0.55 8.28 7.86 1oeeA1 THR 114 HA -0.31 0.23 0.88 -0.75 4.39 4.44 1oeeA1 THR 114 HB -0.10 -0.05 0.15 -0.04 4.32 4.27 1oeeA1 THR 114 HG23 -0.09 0.05 -0.08 -0.04 1.22 1.07 1oeeA1 TYR 115 H -0.28 0.66 0.17 -0.55 8.29 8.28 1oeeA1 TYR 115 HA -0.01 0.16 0.58 -0.75 4.56 4.53 1oeeA1 TYR 115 HB2 -0.01 -0.06 -0.01 -0.04 3.06 2.94 1oeeA1 TYR 115 HB3 -0.00 -0.09 0.11 -0.04 2.98 2.96 1oeeA1 TYR 115 HD2 0.00 0.01 -0.26 -0.04 7.15 6.86 1oeeA1 TYR 115 HE2 0.02 0.10 -0.34 -0.04 6.85 6.59 1oeeA1 LYS 116 H 0.14 0.17 0.15 -0.55 8.42 8.33 1oeeA1 LYS 116 HA 0.04 0.12 0.32 -0.75 4.32 4.04 1oeeA1 LYS 116 HB2 0.05 -0.02 0.14 -0.04 1.87 2.00 1oeeA1 LYS 116 HB3 0.03 0.03 0.04 -0.04 1.79 1.85 1oeeA1 LYS 116 HG2 0.03 0.01 0.04 -0.04 1.46 1.49 1oeeA1 LYS 116 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 1oeeA1 LYS 116 HD2 0.04 0.00 0.03 -0.04 1.69 1.72 1oeeA1 LYS 116 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 1oeeA1 LYS 116 HE2 0.06 -0.05 0.10 -0.04 2.99 3.06 1oeeA1 LYS 116 HE3 0.06 0.06 0.03 -0.04 2.99 3.10 1oeeA1 SER 117 H 0.08 0.03 -0.17 -0.55 8.46 7.86 1oeeA1 SER 117 HA 0.02 0.12 0.48 -0.75 4.49 4.36 1oeeA1 SER 117 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 1oeeA1 SER 117 HB3 0.03 -0.01 0.07 -0.04 3.93 3.98 1oeeA1 GLY 118 H 0.04 0.56 -0.56 -0.55 8.43 7.93 1oeeA1 GLY 118 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 1oeeA1 GLY 118 HA3 -0.01 0.05 0.49 -0.51 4.01 4.04 1oeeA1 LYS 119 H 0.08 -0.12 -0.59 -0.55 8.42 7.24 1oeeA1 LYS 119 HA 0.01 0.25 0.76 -0.75 4.32 4.58 1oeeA1 LYS 119 HB2 0.20 -0.16 -0.04 -0.04 1.87 1.83 1oeeA1 LYS 119 HB3 0.15 0.11 0.10 -0.04 1.79 2.11 1oeeA1 LYS 119 HG2 0.04 0.01 -0.11 -0.04 1.46 1.36 1oeeA1 LYS 119 HG3 0.06 -0.06 -0.03 -0.04 1.46 1.39 1oeeA1 LYS 119 HD2 0.07 0.09 0.04 -0.04 1.69 1.84 1oeeA1 LYS 119 HD3 0.05 0.07 0.08 -0.04 1.68 1.84 1oeeA1 LYS 119 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.89 1oeeA1 LYS 119 HE3 0.03 0.03 0.03 -0.04 2.99 3.04 1oeeA1 LYS 120 H 0.01 0.53 0.39 -0.55 8.42 8.80 1oeeA1 LYS 120 HA -0.33 0.19 1.09 -0.75 4.32 4.51 1oeeA1 LYS 120 HB2 -0.70 0.06 -0.02 -0.04 1.87 1.17 1oeeA1 LYS 120 HB3 -0.45 -0.03 0.00 -0.04 1.79 1.27 1oeeA1 LYS 120 HG2 -0.30 -0.03 -0.07 -0.04 1.46 1.02 1oeeA1 LYS 120 HG3 -0.26 0.05 -0.33 -0.04 1.46 0.88 1oeeA1 LYS 120 HD2 -0.30 -0.01 0.00 -0.04 1.69 1.33 1oeeA1 LYS 120 HD3 -0.74 -0.03 0.02 -0.04 1.68 0.90 1oeeA1 LYS 120 HE2 -0.60 -0.02 -0.10 -0.04 2.99 2.23 1oeeA1 LYS 120 HE3 -0.24 -0.06 -0.06 -0.04 2.99 2.59 1oeeA1 GLY 121 H -0.15 0.59 0.37 -0.55 8.43 8.69 1oeeA1 GLY 121 HA2 0.36 0.14 0.61 -0.51 4.01 4.60 1oeeA1 GLY 121 HA3 0.35 0.03 0.29 -0.51 4.01 4.17 1oeeA1 VAL 122 H 0.14 0.19 0.15 -0.55 8.24 8.17 1oeeA1 VAL 122 HA -0.00 0.25 1.05 -0.75 4.13 4.67 1oeeA1 VAL 122 HB -0.03 0.05 0.05 -0.04 2.12 2.15 1oeeA1 VAL 122 HG13 -0.55 0.01 -0.24 -0.04 0.97 0.15 1oeeA1 VAL 122 HG23 -0.23 -0.01 -0.22 -0.04 0.95 0.45 1oeeA1 ARG 123 H -0.05 0.58 0.27 -0.55 8.46 8.71 1oeeA1 ARG 123 HA 0.12 0.29 0.87 -0.75 4.34 4.87 1oeeA1 ARG 123 HB2 -0.04 -0.08 0.11 -0.04 1.90 1.85 1oeeA1 ARG 123 HB3 0.01 -0.02 -0.10 -0.04 1.80 1.64 1oeeA1 ARG 123 HG2 0.01 -0.06 -0.17 -0.04 1.67 1.41 1oeeA1 ARG 123 HG3 -0.10 0.02 -0.10 -0.04 1.67 1.45 1oeeA1 ARG 123 HD2 -0.17 -0.04 -0.19 -0.04 3.22 2.77 1oeeA1 ARG 123 HD3 0.13 0.03 -0.20 -0.04 3.22 3.14 1oeeA1 TYR 124 H 0.33 0.76 0.35 -0.55 8.29 9.18 1oeeA1 TYR 124 HA 0.21 0.18 1.07 -0.75 4.56 5.27 1oeeA1 TYR 124 HB2 0.30 -0.01 0.13 -0.04 3.06 3.44 1oeeA1 TYR 124 HB3 0.46 -0.04 -0.05 -0.04 2.98 3.31 1oeeA1 TYR 124 HD2 0.42 0.03 -0.09 -0.04 7.15 7.46 1oeeA1 TYR 124 HE2 0.12 0.14 -0.05 -0.04 6.85 7.01 1oeeA1 LEU 125 H -0.04 0.79 0.32 -0.55 8.37 8.89 1oeeA1 LEU 125 HA 0.09 0.20 0.56 -0.75 4.35 4.45 1oeeA1 LEU 125 HB2 -0.17 0.13 -0.20 -0.04 1.64 1.36 1oeeA1 LEU 125 HB3 -0.10 -0.02 -0.16 -0.04 1.64 1.33 1oeeA1 LEU 125 HG -0.02 0.02 -0.12 -0.04 1.64 1.49 1oeeA1 LEU 125 HD13 -0.04 -0.02 -0.33 -0.04 0.93 0.50 1oeeA1 LEU 125 HD23 -0.10 -0.01 -0.19 -0.04 0.89 0.56 1oeeA1 PHE 126 H 0.23 0.68 0.41 -0.55 8.34 9.10 1oeeA1 PHE 126 HA 0.16 0.22 0.85 -0.75 4.62 5.10 1oeeA1 PHE 126 HB2 -0.03 -0.01 -0.09 -0.04 3.15 2.98 1oeeA1 PHE 126 HB3 0.23 -0.04 -0.11 -0.04 3.06 3.09 1oeeA1 PHE 126 HD2 0.24 0.07 -0.44 -0.04 7.28 7.10 1oeeA1 PHE 126 HE2 0.08 -0.07 -0.18 -0.04 7.38 7.18 1oeeA1 PHE 126 HZ 0.23 -0.10 -0.39 -0.04 7.32 7.01 1oeeA1 GLU 127 H 0.41 0.52 0.28 -0.55 8.60 9.26 1oeeA1 GLU 127 HA 0.25 0.34 1.07 -0.75 4.29 5.20 1oeeA1 GLU 127 HB2 0.21 -0.04 -0.18 -0.04 2.09 2.04 1oeeA1 GLU 127 HB3 0.12 -0.05 0.00 -0.04 1.99 2.03 1oeeA1 GLU 127 HG2 -0.03 0.02 -0.36 -0.04 2.34 1.93 1oeeA1 GLU 127 HG3 -0.18 0.13 0.01 -0.04 2.34 2.25 1oeeA1 CYS 128 H 0.04 0.82 0.30 -0.55 8.50 9.10 1oeeA1 CYS 128 HA -0.35 -0.01 0.83 -0.75 4.58 4.31 1oeeA1 CYS 128 HB2 -0.61 0.08 -0.02 -0.04 2.97 2.37 1oeeA1 CYS 128 HB3 -0.18 0.09 0.07 -0.04 2.97 2.90 1oeeA1 LYS 129 H -0.10 0.18 0.11 -0.55 8.42 8.06 1oeeA1 LYS 129 HA -0.06 0.24 0.77 -0.75 4.32 4.51 1oeeA1 LYS 129 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 1oeeA1 LYS 129 HB3 -0.02 -0.01 0.19 -0.04 1.79 1.92 1oeeA1 LYS 129 HG2 -0.02 0.06 -0.08 -0.04 1.46 1.38 1oeeA1 LYS 129 HG3 0.01 0.00 -0.25 -0.04 1.46 1.18 1oeeA1 LYS 129 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1oeeA1 LYS 129 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1oeeA1 LYS 129 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1oeeA1 LYS 129 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 1oeeA1 ASP 130 H -0.11 0.10 -0.17 -0.55 8.40 7.67 1oeeA1 ASP 130 HA -0.04 0.20 0.79 -0.75 4.63 4.83 1oeeA1 ASP 130 HB2 -0.07 0.02 0.12 -0.04 2.71 2.74 1oeeA1 ASP 130 HB3 -0.09 -0.01 0.22 -0.04 2.70 2.78 1oeeA1 PRO 131 HA -0.04 0.15 0.40 -0.51 4.44 4.44 1oeeA1 PRO 131 HB2 -0.02 0.03 0.03 -0.04 2.28 2.29 1oeeA1 PRO 131 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1oeeA1 PRO 131 HG2 -0.02 -0.00 0.07 -0.04 2.03 2.04 1oeeA1 PRO 131 HG3 -0.02 0.05 0.09 -0.04 2.03 2.12 1oeeA1 PRO 131 HD2 -0.03 0.02 0.31 -0.04 3.68 3.94 1oeeA1 PRO 131 HD3 -0.03 0.37 0.23 -0.04 3.65 4.18 1oeeA1 GLU 132 H -0.03 -0.02 -0.36 -0.55 8.60 7.65 1oeeA1 GLU 132 HA -0.02 0.16 0.52 -0.75 4.29 4.19 1oeeA1 GLU 132 HB2 -0.02 -0.05 0.02 -0.04 2.09 1.99 1oeeA1 GLU 132 HB3 -0.02 0.01 0.04 -0.04 1.99 1.99 1oeeA1 GLU 132 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1oeeA1 GLU 132 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.29 1oeeA1 SER 133 H -0.04 0.23 -0.27 -0.55 8.46 7.83 1oeeA1 SER 133 HA -0.02 0.05 0.58 -0.75 4.49 4.34 1oeeA1 SER 133 HB2 -0.06 -0.06 0.21 -0.04 3.95 4.00 1oeeA1 SER 133 HB3 -0.08 0.10 0.16 -0.04 3.93 4.07 1oeeA1 LYS 134 H -0.01 0.08 0.23 -0.55 8.42 8.17 1oeeA1 LYS 134 HA -0.02 0.27 0.84 -0.75 4.32 4.66 1oeeA1 LYS 134 HB2 -0.00 -0.02 0.16 -0.04 1.87 1.97 1oeeA1 LYS 134 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.83 1oeeA1 LYS 134 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 1oeeA1 LYS 134 HG3 -0.02 0.04 0.08 -0.04 1.46 1.53 1oeeA1 LYS 134 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1oeeA1 LYS 134 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 1oeeA1 LYS 134 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1oeeA1 LYS 134 HE3 -0.02 0.21 -0.36 -0.04 2.99 2.78 1oeeA1 ALA 135 H -0.00 0.02 -0.17 -0.55 8.40 7.70 1oeeA1 ALA 135 HA -0.04 0.09 0.42 -0.75 4.34 4.05 1oeeA1 ALA 135 HB3 0.22 -0.02 -0.14 -0.04 1.41 1.43 1oeeA1 PRO 136 HA -0.07 0.02 0.44 -0.51 4.44 4.32 1oeeA1 PRO 136 HB2 -0.03 0.16 -0.04 -0.04 2.28 2.32 1oeeA1 PRO 136 HB3 -0.11 -0.04 0.04 -0.04 2.02 1.86 1oeeA1 PRO 136 HG2 -0.35 0.04 -0.02 -0.04 2.03 1.65 1oeeA1 PRO 136 HG3 -0.48 0.04 0.00 -0.04 2.03 1.55 1oeeA1 PRO 136 HD2 -0.65 0.04 0.10 -0.04 3.68 3.13 1oeeA1 PRO 136 HD3 -0.41 0.15 0.07 -0.04 3.65 3.43 1oeeA1 LYS 137 H -0.08 0.08 0.13 -0.55 8.42 8.00 1oeeA1 LYS 137 HA -0.19 0.10 0.45 -0.75 4.32 3.92 1oeeA1 LYS 137 HB2 -0.22 0.02 0.19 -0.04 1.87 1.82 1oeeA1 LYS 137 HB3 -0.47 -0.05 0.19 -0.04 1.79 1.42 1oeeA1 LYS 137 HG2 -1.50 -0.08 -0.12 -0.04 1.46 -0.28 1oeeA1 LYS 137 HG3 -0.41 0.13 0.13 -0.04 1.46 1.27 1oeeA1 LYS 137 HD2 -0.17 0.01 0.06 -0.04 1.69 1.55 1oeeA1 LYS 137 HD3 -0.23 0.02 -0.01 -0.04 1.68 1.42 1oeeA1 LYS 137 HE2 -0.09 -0.00 0.02 -0.04 2.99 2.87 1oeeA1 LYS 137 HE3 -0.07 -0.05 -0.00 -0.04 2.99 2.83 1oeeA1 TYR 138 H 0.05 0.51 0.06 -0.55 8.29 8.36 1oeeA1 TYR 138 HA 0.13 0.28 1.02 -0.75 4.56 5.24 1oeeA1 TYR 138 HB2 0.03 -0.07 -0.13 -0.04 3.06 2.85 1oeeA1 TYR 138 HB3 0.04 0.03 -0.09 -0.04 2.98 2.92 1oeeA1 TYR 138 HD2 0.03 0.02 -0.30 -0.04 7.15 6.86 1oeeA1 TYR 138 HE2 0.01 0.13 -0.38 -0.04 6.85 6.57 1oeeA1 ILE 139 H 0.18 0.61 0.30 -0.55 8.25 8.80 1oeeA1 ILE 139 HA 0.00 0.34 0.77 -0.75 4.18 4.53 1oeeA1 ILE 139 HB -0.34 0.04 0.10 -0.04 1.89 1.65 1oeeA1 ILE 139 HG12 -0.42 -0.04 -0.19 -0.04 1.49 0.80 1oeeA1 ILE 139 HG13 -0.17 -0.02 -0.27 -0.04 1.21 0.71 1oeeA1 ILE 139 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.61 1oeeA1 ILE 139 HD13 -0.76 -0.01 -0.17 -0.04 0.88 -0.10 1oeeA1 GLN 140 H -0.10 0.44 0.33 -0.55 8.47 8.60 1oeeA1 GLN 140 HA 0.10 0.33 0.84 -0.75 4.36 4.87 1oeeA1 GLN 140 HB2 0.22 -0.03 -0.03 -0.04 2.15 2.27 1oeeA1 GLN 140 HB3 0.12 0.02 -0.13 -0.04 2.02 1.98 1oeeA1 GLN 140 HG2 0.04 0.00 -0.19 -0.04 2.40 2.21 1oeeA1 GLN 140 HG3 0.06 -0.08 -0.61 -0.04 2.39 1.72 1oeeA1 GLN 140 HE21 -0.09 0.09 -0.12 -0.04 6.97 6.81 1oeeA1 GLN 140 HE22 -0.05 -0.08 -0.13 -0.04 7.69 7.39 1oeeA1 PHE 141 H 0.20 0.57 0.34 -0.55 8.34 8.90 1oeeA1 PHE 141 HA -0.20 0.35 1.07 -0.75 4.62 5.08 1oeeA1 PHE 141 HB2 -0.84 -0.06 0.12 -0.04 3.15 2.32 1oeeA1 PHE 141 HB3 -0.94 0.02 -0.03 -0.04 3.06 2.06 1oeeA1 PHE 141 HD2 -1.17 0.07 -0.12 -0.04 7.28 6.02 1oeeA1 PHE 141 HE2 -1.51 -0.01 -0.18 -0.04 7.38 5.64 1oeeA1 PHE 141 HZ -0.81 -0.03 -0.17 -0.04 7.32 6.28 1oeeA1 SER 142 H 0.24 0.68 0.34 -0.55 8.46 9.18 1oeeA1 SER 142 HA 0.31 0.19 0.88 -0.75 4.49 5.12 1oeeA1 SER 142 HB2 0.38 0.01 -0.12 -0.04 3.95 4.18 1oeeA1 SER 142 HB3 0.40 0.03 0.12 -0.04 3.93 4.44 1oeeA1 ASP 143 H 0.19 0.13 0.20 -0.55 8.40 8.38 1oeeA1 ASP 143 HA -0.17 0.19 0.78 -0.75 4.63 4.68 1oeeA1 ASP 143 HB2 0.00 0.24 0.39 -0.04 2.71 3.30 1oeeA1 ASP 143 HB3 0.29 -0.04 -0.05 -0.04 2.70 2.86 1oeeA1 HIS 144 H -0.14 0.09 0.15 -0.55 8.41 7.97 1oeeA1 HIS 144 HA 0.15 0.07 0.34 -0.75 4.63 4.43 1oeeA1 HIS 144 HB2 0.11 0.07 0.18 -0.04 3.26 3.59 1oeeA1 HIS 144 HB3 0.12 0.15 0.33 -0.04 3.20 3.76 1oeeA1 HIS 144 HD2 0.09 0.07 -0.22 -0.04 6.97 6.86 1oeeA1 HIS 144 HE1 0.13 -0.00 -0.06 -0.04 7.75 7.77 1oeeA1 ILE 145 H 0.12 -0.02 -0.34 -0.55 8.25 7.47 1oeeA1 ILE 145 HA 0.02 0.15 0.81 -0.75 4.18 4.42 1oeeA1 ILE 145 HB -0.01 -0.06 -0.04 -0.04 1.89 1.74 1oeeA1 ILE 145 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.40 1oeeA1 ILE 145 HG13 0.08 0.15 -0.36 -0.04 1.21 1.04 1oeeA1 ILE 145 HG23 -0.12 -0.04 -0.10 -0.04 0.93 0.63 1oeeA1 ILE 145 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.71 1oeeA1 ILE 146 H -0.07 0.15 0.08 -0.55 8.25 7.86 1oeeA1 ILE 146 HA 0.06 0.20 0.81 -0.75 4.18 4.50 1oeeA1 ILE 146 HB -0.41 -0.04 0.04 -0.04 1.89 1.43 1oeeA1 ILE 146 HG12 -0.18 -0.01 -0.08 -0.04 1.49 1.18 1oeeA1 ILE 146 HG13 -0.15 0.08 -0.26 -0.04 1.21 0.83 1oeeA1 ILE 146 HG23 -0.65 0.01 -0.35 -0.04 0.93 -0.11 1oeeA1 ILE 146 HD13 -0.34 -0.01 -0.26 -0.04 0.88 0.23 1oeeA1 ALA 147 H -0.10 0.22 -0.01 -0.55 8.40 7.96 1oeeA1 ALA 147 HA -0.07 0.21 0.50 -0.75 4.34 4.23 1oeeA1 ALA 147 HB3 -0.06 0.04 -0.06 -0.04 1.41 1.29 1oeeA1 PRO 148 HA -0.24 -0.09 0.35 -0.51 4.44 3.94 1oeeA1 PRO 148 HB2 -0.09 0.01 0.12 -0.04 2.28 2.28 1oeeA1 PRO 148 HB3 -0.13 -0.04 0.06 -0.04 2.02 1.87 1oeeA1 PRO 148 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.01 1oeeA1 PRO 148 HG3 -0.11 0.06 0.14 -0.04 2.03 2.08 1oeeA1 PRO 148 HD2 -0.06 0.06 0.15 -0.04 3.68 3.80 1oeeA1 PRO 148 HD3 -0.06 0.34 0.06 -0.04 3.65 3.96 1oeeA1 ARG 149 H -0.31 0.17 0.12 -0.55 8.46 7.89 1oeeA1 ARG 149 HA -0.13 -0.02 0.43 -0.75 4.34 3.87 1oeeA1 ARG 149 HB2 -0.10 0.17 -0.01 -0.04 1.90 1.91 1oeeA1 ARG 149 HB3 -0.14 -0.03 -0.02 -0.04 1.80 1.57 1oeeA1 ARG 149 HG2 -0.07 0.23 -0.09 -0.04 1.67 1.69 1oeeA1 ARG 149 HG3 -0.06 -0.06 0.10 -0.04 1.67 1.61 1oeeA1 ARG 149 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.10 1oeeA1 ARG 149 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1oeeA1 LYS 150 H -0.13 0.08 0.13 -0.55 8.42 7.94 1oeeA1 LYS 150 HA -0.26 0.07 0.65 -0.75 4.32 4.03 1oeeA1 LYS 150 HB2 -0.05 -0.05 0.13 -0.04 1.87 1.86 1oeeA1 LYS 150 HB3 -0.04 0.17 0.08 -0.04 1.79 1.96 1oeeA1 LYS 150 HG2 -0.10 -0.11 0.10 -0.04 1.46 1.31 1oeeA1 LYS 150 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 1oeeA1 LYS 150 HD2 -0.06 0.13 0.08 -0.04 1.69 1.81 1oeeA1 LYS 150 HD3 -0.16 -0.06 0.10 -0.04 1.68 1.52 1oeeA1 LYS 150 HE2 -0.09 -0.10 -0.06 -0.04 2.99 2.70 1oeeA1 LYS 150 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.87 1oeeA1 SER 151 H -0.32 0.55 0.34 -0.55 8.46 8.48 1oeeA1 SER 151 HA -0.08 0.06 0.58 -0.75 4.49 4.29 1oeeA1 SER 151 HB2 -0.70 -0.04 0.02 -0.04 3.95 3.19 1oeeA1 SER 151 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 1oeeA1 SER 152 H 0.07 0.17 0.23 -0.55 8.46 8.39 1oeeA1 SER 152 HA 0.22 0.19 0.98 -0.75 4.49 5.13 1oeeA1 SER 152 HB2 0.03 -0.04 0.14 -0.04 3.95 4.03 1oeeA1 SER 152 HB3 0.06 0.01 0.05 -0.04 3.93 4.01 1oeeA1 HIS 153 H -0.00 0.21 0.19 -0.55 8.41 8.25 1oeeA1 HIS 153 HA -0.04 0.13 0.34 -0.75 4.63 4.31 1oeeA1 HIS 153 HB2 -1.13 0.09 0.18 -0.04 3.26 2.36 1oeeA1 HIS 153 HB3 -0.94 0.13 0.20 -0.04 3.20 2.55 1oeeA1 HIS 153 HD2 -0.36 0.01 -0.27 -0.04 6.97 6.30 1oeeA1 HIS 153 HE1 0.42 0.03 -0.07 -0.04 7.75 8.09 1oeeA1 PHE 154 H -0.47 0.51 0.33 -0.55 8.34 8.15 1oeeA1 PHE 154 HA -0.21 0.20 0.99 -0.75 4.62 4.84 1oeeA1 PHE 154 HB2 0.02 0.01 -0.01 -0.04 3.15 3.13 1oeeA1 PHE 154 HB3 0.05 -0.01 -0.33 -0.04 3.06 2.73 1oeeA1 PHE 154 HD2 -0.56 0.04 -0.44 -0.04 7.28 6.28 1oeeA1 PHE 154 HE2 -1.69 0.02 -0.22 -0.04 7.38 5.46 1oeeA1 PHE 154 HZ -0.60 -0.04 -0.20 -0.04 7.32 6.44 1oeeA1 HIS 155 H 0.20 0.78 0.44 -0.55 8.41 9.29 1oeeA1 HIS 155 HA 0.17 0.35 0.97 -0.75 4.63 5.37 1oeeA1 HIS 155 HB2 0.10 -0.08 0.13 -0.04 3.26 3.37 1oeeA1 HIS 155 HB3 0.07 0.09 0.03 -0.04 3.20 3.35 1oeeA1 HIS 155 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 1oeeA1 HIS 155 HE1 0.48 -0.04 -0.09 -0.04 7.75 8.05 1oeeA1 ILE 156 H 0.03 0.61 0.17 -0.55 8.25 8.51 1oeeA1 ILE 156 HA -0.22 0.37 1.17 -0.75 4.18 4.74 1oeeA1 ILE 156 HB -0.03 -0.05 -0.20 -0.04 1.89 1.57 1oeeA1 ILE 156 HG12 -0.27 0.03 -0.13 -0.04 1.49 1.07 1oeeA1 ILE 156 HG13 -0.84 0.13 0.04 -0.04 1.21 0.49 1oeeA1 ILE 156 HG23 0.08 0.02 -0.13 -0.04 0.93 0.86 1oeeA1 ILE 156 HD13 -0.49 -0.04 -0.15 -0.04 0.88 0.17 1oeeA1 PHE 157 H -0.01 0.40 0.36 -0.55 8.34 8.53 1oeeA1 PHE 157 HA 0.03 0.19 0.88 -0.75 4.62 4.97 1oeeA1 PHE 157 HB2 -0.01 -0.12 0.05 -0.04 3.15 3.03 1oeeA1 PHE 157 HB3 0.02 -0.02 0.05 -0.04 3.06 3.07 1oeeA1 PHE 157 HD2 0.06 -0.02 -0.08 -0.04 7.28 7.20 1oeeA1 PHE 157 HE2 0.21 -0.02 -0.21 -0.04 7.38 7.33 1oeeA1 PHE 157 HZ 0.08 -0.02 -0.15 -0.04 7.32 7.19 1oeeA1 MET 158 H 0.09 0.30 0.22 -0.55 8.47 8.53 1oeeA1 MET 158 HA 0.01 0.33 1.00 -0.75 4.52 5.11 1oeeA1 MET 158 HB2 -0.07 -0.01 0.02 -0.04 2.15 2.05 1oeeA1 MET 158 HB3 -0.13 -0.03 -0.00 -0.04 2.03 1.82 1oeeA1 MET 158 HG2 -0.17 0.03 -0.04 -0.04 2.63 2.41 1oeeA1 MET 158 HG3 -0.09 -0.01 -0.57 -0.04 2.56 1.84 1oeeA1 MET 158 HE3 0.05 0.01 -0.15 -0.04 2.10 1.97 1oeeA1 GLY 159 H 0.07 0.60 0.32 -0.55 8.43 8.87 1oeeA1 GLY 159 HA2 0.02 0.10 0.33 -0.51 4.01 3.95 1oeeA1 GLY 159 HA3 0.07 0.03 0.53 -0.51 4.01 4.13 1oeeA1 ASN 160 H 0.07 0.13 0.21 -0.55 8.53 8.40 1oeeA1 ASN 160 HA 0.07 0.13 0.89 -0.75 4.76 5.09 1oeeA1 ASN 160 HB2 0.02 0.02 0.07 -0.04 2.88 2.94 1oeeA1 ASN 160 HB3 0.02 0.09 0.12 -0.04 2.79 2.98 1oeeA1 ASN 160 HD21 -0.04 0.10 -0.09 -0.04 7.03 6.96 1oeeA1 ASN 160 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 1oeeA1 ASP 161 H 0.12 -0.04 0.07 -0.55 8.40 8.00 1oeeA1 ASP 161 HA 0.09 0.23 0.67 -0.75 4.63 4.87 1oeeA1 ASP 161 HB2 0.03 -0.07 0.17 -0.04 2.71 2.80 1oeeA1 ASP 161 HB3 0.01 0.04 0.01 -0.04 2.70 2.73 1oeeA1 SER 162 H -0.05 0.19 0.10 -0.55 8.46 8.15 1oeeA1 SER 162 HA -0.66 0.22 0.37 -0.75 4.49 3.66 1oeeA1 SER 162 HB2 -0.21 -0.01 0.14 -0.04 3.95 3.83 1oeeA1 SER 162 HB3 -0.10 0.24 -0.17 -0.04 3.93 3.86 1oeeA1 GLN 163 H -0.65 0.25 0.07 -0.55 8.47 7.59 1oeeA1 GLN 163 HA -0.23 0.14 0.52 -0.75 4.36 4.04 1oeeA1 GLN 163 HB2 -0.21 -0.00 0.05 -0.04 2.15 1.95 1oeeA1 GLN 163 HB3 -0.14 0.07 -0.06 -0.04 2.02 1.85 1oeeA1 GLN 163 HG2 -0.50 -0.05 -0.03 -0.04 2.40 1.78 1oeeA1 GLN 163 HG3 -0.10 0.07 -0.05 -0.04 2.39 2.27 1oeeA1 GLN 163 HE21 0.19 0.23 0.08 -0.04 6.97 7.44 1oeeA1 GLN 163 HE22 0.24 -0.01 -0.13 -0.04 7.69 7.74 1oeeA1 GLN 164 H -0.18 0.10 -0.11 -0.55 8.47 7.74 1oeeA1 GLN 164 HA -0.10 0.13 0.24 -0.75 4.36 3.89 1oeeA1 GLN 164 HB2 -0.09 0.04 0.04 -0.04 2.15 2.11 1oeeA1 GLN 164 HB3 -0.09 -0.03 0.02 -0.04 2.02 1.88 1oeeA1 GLN 164 HG2 -0.05 0.03 -0.06 -0.04 2.40 2.27 1oeeA1 GLN 164 HG3 -0.06 0.02 -0.26 -0.04 2.39 2.05 1oeeA1 GLN 164 HE21 -0.05 0.05 -0.03 -0.04 6.97 6.89 1oeeA1 GLN 164 HE22 -0.06 -0.01 -0.03 -0.04 7.69 7.56 1oeeA1 SER 165 H -0.10 0.01 -0.36 -0.55 8.46 7.47 1oeeA1 SER 165 HA -0.04 0.10 0.36 -0.75 4.49 4.16 1oeeA1 SER 165 HB2 -0.04 -0.01 0.03 -0.04 3.95 3.89 1oeeA1 SER 165 HB3 -0.05 0.02 0.04 -0.04 3.93 3.90 1oeeA1 LEU 166 H -0.07 0.23 -0.38 -0.55 8.37 7.60 1oeeA1 LEU 166 HA -0.01 0.05 0.42 -0.75 4.35 4.05 1oeeA1 LEU 166 HB2 -0.06 0.13 -0.01 -0.04 1.64 1.66 1oeeA1 LEU 166 HB3 -0.00 0.00 -0.13 -0.04 1.64 1.47 1oeeA1 LEU 166 HG -0.00 0.11 -0.07 -0.04 1.64 1.64 1oeeA1 LEU 166 HD13 0.11 -0.00 -0.42 -0.04 0.93 0.58 1oeeA1 LEU 166 HD23 0.08 -0.03 -0.31 -0.04 0.89 0.59 1oeeA1 LEU 167 H -0.11 0.37 -0.21 -0.55 8.37 7.87 1oeeA1 LEU 167 HA -0.18 0.03 0.29 -0.75 4.35 3.74 1oeeA1 LEU 167 HB2 -0.08 0.10 0.09 -0.04 1.64 1.70 1oeeA1 LEU 167 HB3 -0.08 -0.01 -0.06 -0.04 1.64 1.45 1oeeA1 LEU 167 HG -0.10 0.10 -0.16 -0.04 1.64 1.43 1oeeA1 LEU 167 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.68 1oeeA1 LEU 167 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.63 1oeeA1 ASN 168 H -0.07 0.27 -0.48 -0.55 8.53 7.71 1oeeA1 ASN 168 HA -0.02 0.11 0.52 -0.75 4.76 4.61 1oeeA1 ASN 168 HB2 -0.03 0.08 0.06 -0.04 2.88 2.95 1oeeA1 ASN 168 HB3 -0.01 -0.07 0.00 -0.04 2.79 2.67 1oeeA1 ASN 168 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.87 1oeeA1 ASN 168 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.60 1oeeA1 GLU 169 H -0.08 0.32 -0.38 -0.55 8.60 7.92 1oeeA1 GLU 169 HA 0.06 -0.12 0.43 -0.75 4.29 3.91 1oeeA1 GLU 169 HB2 0.08 -0.06 0.16 -0.04 2.09 2.23 1oeeA1 GLU 169 HB3 -0.02 0.18 0.18 -0.04 1.99 2.29 1oeeA1 GLU 169 HG2 0.43 0.09 0.11 -0.04 2.34 2.93 1oeeA1 GLU 169 HG3 0.41 0.02 -0.20 -0.04 2.34 2.53 1oeeA1 MET 170 H 0.12 -0.05 0.26 -0.55 8.47 8.26 1oeeA1 MET 170 HA 0.27 0.25 0.69 -0.75 4.52 4.97 1oeeA1 MET 170 HB2 0.11 -0.05 0.01 -0.04 2.15 2.18 1oeeA1 MET 170 HB3 0.11 -0.04 0.11 -0.04 2.03 2.17 1oeeA1 MET 170 HG2 0.06 0.23 -0.52 -0.04 2.63 2.37 1oeeA1 MET 170 HG3 0.07 -0.11 -0.06 -0.04 2.56 2.43 1oeeA1 MET 170 HE3 -0.08 -0.05 -0.01 -0.04 2.10 1.91 1oeeA1 GLU 171 H 0.14 -0.08 0.15 -0.55 8.60 8.26 1oeeA1 GLU 171 HA 0.03 0.20 0.75 -0.75 4.29 4.52 1oeeA1 GLU 171 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 1oeeA1 GLU 171 HB3 -0.03 -0.06 0.13 -0.04 1.99 1.99 1oeeA1 GLU 171 HG2 -0.20 0.10 -0.33 -0.04 2.34 1.86 1oeeA1 GLU 171 HG3 -0.15 0.00 -0.01 -0.04 2.34 2.14 1oeeA1 ASN 172 H -0.04 -0.00 0.07 -0.55 8.53 8.01 1oeeA1 ASN 172 HA -0.78 0.37 0.94 -0.75 4.76 4.53 1oeeA1 ASN 172 HB2 -0.21 -0.07 0.02 -0.04 2.88 2.58 1oeeA1 ASN 172 HB3 -0.10 -0.14 0.17 -0.04 2.79 2.68 1oeeA1 ASN 172 HD21 -0.27 0.36 0.02 -0.04 7.03 7.11 1oeeA1 ASN 172 HD22 -0.43 0.39 0.14 -0.04 7.74 7.79 1oeeA1 TRP 173 H -0.80 0.73 0.16 -0.55 7.97 7.51 1oeeA1 TRP 173 HA -0.39 0.16 0.64 -0.75 4.62 4.27 1oeeA1 TRP 173 HB2 -0.04 -0.06 0.09 -0.04 3.23 3.18 1oeeA1 TRP 173 HB3 -0.25 0.01 -0.06 -0.04 3.23 2.89 1oeeA1 TRP 173 HD1 0.17 -0.01 -0.71 -0.04 7.22 6.62 1oeeA1 TRP 173 HE1 -0.14 0.47 -0.35 -0.04 10.20 10.14 1oeeA1 TRP 173 HE3 0.19 -0.00 -0.07 -0.04 7.59 7.67 1oeeA1 TRP 173 HZ2 -1.02 0.01 -0.01 -0.04 7.44 6.38 1oeeA1 TRP 173 HZ3 -0.15 -0.05 -0.05 -0.04 7.13 6.84 1oeeA1 TRP 173 HH2 -1.05 -0.05 -0.07 -0.04 7.19 5.97 1oeeA1 PRO 174 HA 0.04 0.06 0.48 -0.51 4.44 4.51 1oeeA1 PRO 174 HB2 0.28 -0.06 0.08 -0.04 2.28 2.54 1oeeA1 PRO 174 HB3 0.10 -0.02 0.08 -0.04 2.02 2.14 1oeeA1 PRO 174 HG2 0.01 -0.09 0.08 -0.04 2.03 1.98 1oeeA1 PRO 174 HG3 -0.07 0.25 0.05 -0.04 2.03 2.21 1oeeA1 PRO 174 HD2 -0.09 0.33 0.23 -0.04 3.68 4.11 1oeeA1 PRO 174 HD3 -0.11 0.07 -0.10 -0.04 3.65 3.47 1oeeA1 THR 175 H -0.17 0.08 0.32 -0.55 8.28 7.97 1oeeA1 THR 175 HA 0.03 0.39 1.12 -0.75 4.39 5.18 1oeeA1 THR 175 HB -0.13 -0.17 0.14 -0.04 4.32 4.13 1oeeA1 THR 175 HG23 0.08 -0.00 -0.15 -0.04 1.22 1.11 1oeeA1 TYR 176 H -0.28 0.53 0.32 -0.55 8.29 8.31 1oeeA1 TYR 176 HA -0.03 0.35 0.87 -0.75 4.56 5.00 1oeeA1 TYR 176 HB2 -1.73 -0.00 -0.02 -0.04 3.06 1.26 1oeeA1 TYR 176 HB3 -0.24 -0.05 -0.24 -0.04 2.98 2.40 1oeeA1 TYR 176 HD2 -0.09 0.05 -0.49 -0.04 7.15 6.58 1oeeA1 TYR 176 HE2 0.06 0.03 -0.36 -0.04 6.85 6.55 1oeeA1 TYR 177 H 0.30 0.51 0.31 -0.55 8.29 8.86 1oeeA1 TYR 177 HA 0.37 0.24 0.92 -0.75 4.56 5.33 1oeeA1 TYR 177 HB2 0.02 -0.02 0.10 -0.04 3.06 3.12 1oeeA1 TYR 177 HB3 0.06 0.05 0.13 -0.04 2.98 3.17 1oeeA1 TYR 177 HD2 -0.04 -0.03 -0.07 -0.04 7.15 6.96 1oeeA1 TYR 177 HE2 -0.18 -0.02 -0.08 -0.04 6.85 6.53 1oeeA1 PRO 178 HA -0.51 0.20 0.52 -0.51 4.44 4.13 1oeeA1 PRO 178 HB2 -0.09 -0.13 0.13 -0.04 2.28 2.15 1oeeA1 PRO 178 HB3 -0.32 0.04 0.17 -0.04 2.02 1.86 1oeeA1 PRO 178 HG2 -0.00 0.02 0.15 -0.04 2.03 2.16 1oeeA1 PRO 178 HG3 -0.23 0.12 0.10 -0.04 2.03 1.99 1oeeA1 PRO 178 HD2 0.26 0.02 0.27 -0.04 3.68 4.19 1oeeA1 PRO 178 HD3 0.35 0.43 0.31 -0.04 3.65 4.70 1oeeA1 TYR 179 H 0.10 0.62 0.35 -0.55 8.29 8.80 1oeeA1 TYR 179 HA -0.00 0.14 0.39 -0.75 4.56 4.33 1oeeA1 TYR 179 HB2 -0.01 0.01 0.02 -0.04 3.06 3.04 1oeeA1 TYR 179 HB3 -0.04 -0.03 -0.23 -0.04 2.98 2.64 1oeeA1 TYR 179 HD2 -0.11 0.02 0.02 -0.04 7.15 7.05 1oeeA1 TYR 179 HE2 -0.08 -0.01 -0.02 -0.04 6.85 6.70 1oeeA1 GLN 180 H -0.17 0.03 -0.39 -0.55 8.47 7.40 1oeeA1 GLN 180 HA -0.46 0.14 0.51 -0.75 4.36 3.79 1oeeA1 GLN 180 HB2 -0.24 -0.01 0.10 -0.04 2.15 1.96 1oeeA1 GLN 180 HB3 -0.33 -0.04 0.04 -0.04 2.02 1.65 1oeeA1 GLN 180 HG2 -0.12 0.05 -0.30 -0.04 2.40 1.99 1oeeA1 GLN 180 HG3 -0.11 -0.01 -0.03 -0.04 2.39 2.19 1oeeA1 GLN 180 HE21 -0.14 0.05 0.04 -0.04 6.97 6.88 1oeeA1 GLN 180 HE22 -0.09 0.00 -0.01 -0.04 7.69 7.56 1oeeA1 LEU 181 H -0.07 0.42 -0.29 -0.55 8.37 7.87 1oeeA1 LEU 181 HA -0.07 -0.02 0.58 -0.75 4.35 4.09 1oeeA1 LEU 181 HB2 0.00 0.15 0.08 -0.04 1.64 1.83 1oeeA1 LEU 181 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.49 1oeeA1 LEU 181 HG 0.03 0.01 0.06 -0.04 1.64 1.70 1oeeA1 LEU 181 HD13 0.13 0.00 -0.03 -0.04 0.93 0.98 1oeeA1 LEU 181 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1oeeA1 SER 182 H -0.07 0.09 0.20 -0.55 8.46 8.14 1oeeA1 SER 182 HA -0.07 0.19 0.60 -0.75 4.49 4.45 1oeeA1 SER 182 HB2 -0.06 -0.06 0.16 -0.04 3.95 3.96 1oeeA1 SER 182 HB3 -0.06 0.15 0.18 -0.04 3.93 4.15 1oeeA1 SER 183 H -0.06 0.19 0.17 -0.55 8.46 8.21 1oeeA1 SER 183 HA -0.10 0.15 0.40 -0.75 4.49 4.19 1oeeA1 SER 183 HB2 -0.07 0.04 0.04 -0.04 3.95 3.92 1oeeA1 SER 183 HB3 -0.06 0.08 0.13 -0.04 3.93 4.03 1oeeA1 GLU 184 H -0.06 0.08 -0.12 -0.55 8.60 7.95 1oeeA1 GLU 184 HA -0.07 0.13 0.44 -0.75 4.29 4.05 1oeeA1 GLU 184 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.01 1oeeA1 GLU 184 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.95 1oeeA1 GLU 184 HG2 -0.04 0.06 0.03 -0.04 2.34 2.35 1oeeA1 GLU 184 HG3 -0.04 0.03 0.04 -0.04 2.34 2.33 1oeeA1 GLU 185 H -0.07 0.05 -0.31 -0.55 8.60 7.73 1oeeA1 GLU 185 HA -0.05 0.07 0.43 -0.75 4.29 3.99 1oeeA1 GLU 185 HB2 -0.04 -0.05 0.09 -0.04 2.09 2.05 1oeeA1 GLU 185 HB3 -0.06 0.09 0.09 -0.04 1.99 2.07 1oeeA1 GLU 185 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1oeeA1 GLU 185 HG3 -0.03 0.03 -0.05 -0.04 2.34 2.25 1oeeA1 VAL 186 H -0.13 0.47 -0.18 -0.55 8.24 7.84 1oeeA1 VAL 186 HA -0.38 0.06 0.48 -0.75 4.13 3.55 1oeeA1 VAL 186 HB -0.23 0.05 0.10 -0.04 2.12 2.00 1oeeA1 VAL 186 HG13 -0.66 -0.00 -0.13 -0.04 0.97 0.13 1oeeA1 VAL 186 HG23 -0.20 0.04 -0.06 -0.04 0.95 0.69 1oeeA1 VAL 187 H -0.15 0.50 -0.19 -0.55 8.24 7.85 1oeeA1 VAL 187 HA -0.17 0.02 0.45 -0.75 4.13 3.66 1oeeA1 VAL 187 HB -0.10 0.10 0.20 -0.04 2.12 2.27 1oeeA1 VAL 187 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.68 1oeeA1 VAL 187 HG23 -0.13 0.03 0.05 -0.04 0.95 0.86 1oeeA1 GLU 188 H -0.08 0.52 -0.10 -0.55 8.60 8.40 1oeeA1 GLU 188 HA -0.03 0.03 0.43 -0.75 4.29 3.97 1oeeA1 GLU 188 HB2 -0.04 0.08 0.13 -0.04 2.09 2.22 1oeeA1 GLU 188 HB3 -0.03 0.06 0.16 -0.04 1.99 2.14 1oeeA1 GLU 188 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1oeeA1 GLU 188 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.29 1oeeA1 GLU 189 H -0.06 0.61 -0.10 -0.55 8.60 8.50 1oeeA1 GLU 189 HA 0.07 -0.09 0.41 -0.75 4.29 3.93 1oeeA1 GLU 189 HB2 -0.05 0.12 0.17 -0.04 2.09 2.29 1oeeA1 GLU 189 HB3 0.13 -0.01 0.04 -0.04 1.99 2.10 1oeeA1 GLU 189 HG2 0.00 0.08 0.11 -0.04 2.34 2.50 1oeeA1 GLU 189 HG3 0.07 -0.01 0.04 -0.04 2.34 2.40 1oeeA1 MET 190 H -0.11 0.44 -0.20 -0.55 8.47 8.05 1oeeA1 MET 190 HA 0.04 0.06 0.37 -0.75 4.52 4.24 1oeeA1 MET 190 HB2 -0.12 0.05 0.11 -0.04 2.15 2.14 1oeeA1 MET 190 HB3 -0.06 -0.05 0.01 -0.04 2.03 1.88 1oeeA1 MET 190 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.55 1oeeA1 MET 190 HG3 -0.30 0.21 0.05 -0.04 2.56 2.49 1oeeA1 MET 190 HE3 -0.25 -0.01 -0.06 -0.04 2.10 1.73 1oeeA1 MET 191 H -0.03 0.39 -0.33 -0.55 8.47 7.95 1oeeA1 MET 191 HA -0.00 0.05 0.63 -0.75 4.52 4.45 1oeeA1 MET 191 HB2 -0.03 0.13 0.20 -0.04 2.15 2.42 1oeeA1 MET 191 HB3 -0.00 -0.06 -0.03 -0.04 2.03 1.90 1oeeA1 MET 191 HG2 -0.01 -0.02 0.06 -0.04 2.63 2.62 1oeeA1 MET 191 HG3 -0.05 -0.06 -0.02 -0.04 2.56 2.38 1oeeA1 MET 191 HE3 -0.05 0.01 -0.21 -0.04 2.10 1.81 1oeeA1 SER 192 H 0.05 0.19 -0.28 -0.55 8.46 7.87 1oeeA1 SER 192 HA 0.04 0.15 0.71 -0.75 4.49 4.63 1oeeA1 SER 192 HB2 0.04 0.24 0.06 -0.04 3.95 4.25 1oeeA1 SER 192 HB3 0.06 -0.08 -0.11 -0.04 3.93 3.76 1oeeA1 HIS 193 H 0.17 0.28 0.15 -0.55 8.41 8.47 1oeeA1 HIS 193 HA 0.06 -0.01 0.04 -0.75 4.63 3.96 1oeeA1 HIS 193 HB2 0.10 -0.10 0.14 -0.04 3.26 3.36 1oeeA1 HIS 193 HB3 0.10 0.16 0.09 -0.04 3.20 3.51 1oeeA1 HIS 193 HD2 0.34 0.03 -0.02 -0.04 6.97 7.27 1oeeA1 HIS 193 HE1 0.09 -0.03 0.00 -0.04 7.75 7.77