============================================================================= 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 16 1.000 -5.371 5.373 13.563 -99.200 -91.000 TRP 29 1.040 8.103 3.612 5.449 -99.200 -91.000 TRP6 29 1.020 6.016 3.216 4.377 -99.200 -91.000 TRP 33 1.040 15.409 3.773 5.783 -99.200 -91.000 TRP6 33 1.020 14.314 5.484 7.009 -99.200 -91.000 TYR 37 0.840 19.560 -6.872 18.786 -99.200 -91.000 PHE 49 1.000 16.316 0.823 26.350 -99.200 -91.000 PHE 61 1.000 18.265 -0.218 32.297 -99.200 -91.000 TYR 67 0.840 7.838 -3.447 24.811 -99.200 -91.000 TYR 68 0.840 11.436 0.024 23.960 -99.200 -91.000 HIS 69 0.900 18.267 -8.267 24.206 -99.200 -91.000 TYR 72 0.840 14.419 -1.045 19.673 -99.200 -91.000 PHE 88 1.000 14.334 -6.719 3.263 -99.200 -91.000 HIS 89 0.900 22.771 -3.846 2.559 -99.200 -91.000 TYR 99 0.840 9.490 -6.586 -0.575 -99.200 -91.000 TYR 101 0.840 -0.137 0.158 -0.522 -99.200 -91.000 TYR 104 0.840 -5.436 1.556 4.928 -99.200 -91.000 TYR 109 0.840 -1.240 -1.292 18.674 -99.200 -91.000 TYR 118 0.840 0.212 2.678 5.714 -99.200 -91.000 PHE 120 1.000 4.592 -1.456 0.616 -99.200 -91.000 TYR 132 0.840 3.070 -13.013 2.289 -99.200 -91.000 PHE 135 1.000 8.241 -0.640 4.938 -99.200 -91.000 HIS 138 0.900 5.396 5.303 15.849 -99.200 -91.000 HIS 147 0.900 10.560 6.139 14.648 -99.200 -91.000 PHE 148 1.000 11.869 1.334 8.034 -99.200 -91.000 HIS 149 0.900 8.919 0.793 15.440 -99.200 -91.000 PHE 151 1.000 5.477 -5.518 12.877 -99.200 -91.000 TRP 167 1.040 7.715 -4.752 18.302 -99.200 -91.000 TRP6 167 1.020 9.003 -3.368 19.738 -99.200 -91.000 TYR 170 0.840 15.695 -1.916 10.200 -99.200 -91.000 TYR 171 0.840 14.991 6.048 15.236 -99.200 -91.000 TYR 173 0.840 25.018 3.886 7.363 -99.200 -91.000 HIS 187 0.900 9.784 11.543 16.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oejA1 GLY 7 HA2 0.01 0.01 0.20 -0.51 4.01 3.72 1oejA1 GLY 7 HA3 0.02 -0.05 0.17 -0.51 4.01 3.64 1oejA1 LYS 8 H -0.01 0.04 0.09 -0.55 8.42 7.98 1oejA1 LYS 8 HA -0.00 0.05 0.66 -0.75 4.32 4.27 1oejA1 LYS 8 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.84 1oejA1 LYS 8 HB3 -0.01 0.09 0.07 -0.04 1.79 1.90 1oejA1 LYS 8 HG2 -0.02 -0.01 0.09 -0.04 1.46 1.47 1oejA1 LYS 8 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.42 1oejA1 LYS 8 HD2 -0.01 0.05 0.09 -0.04 1.69 1.79 1oejA1 LYS 8 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 1oejA1 LYS 8 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.94 1oejA1 LYS 8 HE3 -0.01 0.07 0.07 -0.04 2.99 3.08 1oejA1 PRO 9 HA 0.01 0.08 0.52 -0.51 4.44 4.54 1oejA1 PRO 9 HB2 0.01 0.01 -0.08 -0.04 2.28 2.17 1oejA1 PRO 9 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1oejA1 PRO 9 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 1oejA1 PRO 9 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1oejA1 PRO 9 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 1oejA1 PRO 9 HD3 -0.00 0.15 0.23 -0.04 3.65 3.99 1oejA1 LEU 10 H 0.02 0.11 0.13 -0.55 8.37 8.08 1oejA1 LEU 10 HA 0.02 0.07 0.58 -0.75 4.35 4.26 1oejA1 LEU 10 HB2 0.04 -0.03 0.11 -0.04 1.64 1.72 1oejA1 LEU 10 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.58 1oejA1 LEU 10 HG 0.06 0.02 0.03 -0.04 1.64 1.70 1oejA1 LEU 10 HD13 0.09 0.02 -0.08 -0.04 0.93 0.91 1oejA1 LEU 10 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 1oejA1 THR 11 H 0.01 0.11 0.14 -0.55 8.28 7.99 1oejA1 THR 11 HA 0.01 0.19 0.62 -0.75 4.39 4.46 1oejA1 THR 11 HB 0.01 -0.06 0.19 -0.04 4.32 4.42 1oejA1 THR 11 HG23 -0.00 0.06 0.08 -0.04 1.22 1.31 1oejA1 GLU 12 H 0.02 0.16 0.15 -0.55 8.60 8.38 1oejA1 GLU 12 HA 0.03 0.16 0.36 -0.75 4.29 4.08 1oejA1 GLU 12 HB2 0.02 0.03 0.15 -0.04 2.09 2.25 1oejA1 GLU 12 HB3 0.02 -0.04 0.10 -0.04 1.99 2.04 1oejA1 GLU 12 HG2 0.03 0.01 -0.00 -0.04 2.34 2.33 1oejA1 GLU 12 HG3 0.02 0.04 0.03 -0.04 2.34 2.40 1oejA1 VAL 13 H 0.02 0.09 0.00 -0.55 8.24 7.80 1oejA1 VAL 13 HA 0.05 0.11 0.46 -0.75 4.13 3.99 1oejA1 VAL 13 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 1oejA1 VAL 13 HG13 0.02 0.03 -0.15 -0.04 0.97 0.83 1oejA1 VAL 13 HG23 0.04 0.01 0.05 -0.04 0.95 1.00 1oejA1 GLU 14 H 0.02 -0.02 -0.52 -0.55 8.60 7.54 1oejA1 GLU 14 HA 0.02 0.05 0.23 -0.75 4.29 3.83 1oejA1 GLU 14 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 1oejA1 GLU 14 HB3 0.02 0.11 0.03 -0.04 1.99 2.11 1oejA1 GLU 14 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 1oejA1 GLU 14 HG3 -0.01 -0.09 -0.00 -0.04 2.34 2.20 1oejA1 GLN 15 H 0.04 0.44 -0.20 -0.55 8.47 8.20 1oejA1 GLN 15 HA 0.07 0.10 0.46 -0.75 4.36 4.24 1oejA1 GLN 15 HB2 0.04 0.06 0.06 -0.04 2.15 2.27 1oejA1 GLN 15 HB3 0.05 0.01 0.06 -0.04 2.02 2.10 1oejA1 GLN 15 HG2 0.05 0.00 -0.09 -0.04 2.40 2.32 1oejA1 GLN 15 HG3 0.06 0.02 0.06 -0.04 2.39 2.49 1oejA1 GLN 15 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.93 1oejA1 GLN 15 HE22 0.05 0.03 -0.00 -0.04 7.69 7.73 1oejA1 LYS 16 H 0.06 0.41 -0.05 -0.55 8.42 8.29 1oejA1 LYS 16 HA 0.08 0.04 0.52 -0.75 4.32 4.20 1oejA1 LYS 16 HB2 0.08 0.03 0.19 -0.04 1.87 2.13 1oejA1 LYS 16 HB3 0.09 0.08 0.05 -0.04 1.79 1.97 1oejA1 LYS 16 HG2 0.05 -0.01 0.03 -0.04 1.46 1.48 1oejA1 LYS 16 HG3 0.05 -0.01 0.05 -0.04 1.46 1.51 1oejA1 LYS 16 HD2 0.04 -0.05 -0.08 -0.04 1.69 1.56 1oejA1 LYS 16 HD3 0.05 -0.00 -0.04 -0.04 1.68 1.65 1oejA1 LYS 16 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1oejA1 LYS 16 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 1oejA1 ALA 17 H 0.10 0.50 -0.12 -0.55 8.40 8.34 1oejA1 ALA 17 HA 0.33 -0.02 0.12 -0.75 4.34 4.01 1oejA1 ALA 17 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 1oejA1 ALA 18 H 0.10 0.40 -0.23 -0.55 8.40 8.13 1oejA1 ALA 18 HA 0.20 0.13 0.62 -0.75 4.34 4.53 1oejA1 ALA 18 HB3 0.11 0.01 0.17 -0.04 1.41 1.66 1oejA1 ASN 19 H 0.12 0.33 -0.41 -0.55 8.53 8.03 1oejA1 ASN 19 HA 0.11 0.16 0.87 -0.75 4.76 5.14 1oejA1 ASN 19 HB2 0.08 0.02 0.16 -0.04 2.88 3.11 1oejA1 ASN 19 HB3 0.08 -0.09 0.21 -0.04 2.79 2.95 1oejA1 ASN 19 HD21 0.06 0.02 0.01 -0.04 7.03 7.08 1oejA1 ASN 19 HD22 0.07 -0.02 0.09 -0.04 7.74 7.83 1oejA1 GLY 20 H 0.22 0.47 -0.42 -0.55 8.43 8.16 1oejA1 GLY 20 HA2 0.31 0.24 0.36 -0.51 4.01 4.41 1oejA1 GLY 20 HA3 0.18 -0.06 0.33 -0.51 4.01 3.95 1oejA1 VAL 21 H 0.18 0.60 -0.17 -0.55 8.24 8.30 1oejA1 VAL 21 HA -0.06 0.14 0.89 -0.75 4.13 4.34 1oejA1 VAL 21 HB 0.07 -0.03 0.03 -0.04 2.12 2.15 1oejA1 VAL 21 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 1oejA1 VAL 21 HG23 0.04 0.06 -0.18 -0.04 0.95 0.83 1oejA1 PHE 22 H -0.30 0.35 0.07 -0.55 8.34 7.91 1oejA1 PHE 22 HA 0.01 0.05 0.46 -0.75 4.62 4.39 1oejA1 PHE 22 HB2 0.01 -0.01 -0.05 -0.04 3.15 3.06 1oejA1 PHE 22 HB3 0.02 0.11 -0.19 -0.04 3.06 2.97 1oejA1 PHE 22 HD2 0.01 0.05 -0.53 -0.04 7.28 6.76 1oejA1 PHE 22 HE2 -0.01 0.06 -0.41 -0.04 7.38 6.98 1oejA1 PHE 22 HZ -0.05 0.05 -0.30 -0.04 7.32 6.98 1oejA1 ASP 23 H 0.16 0.13 0.08 -0.55 8.40 8.22 1oejA1 ASP 23 HA 0.01 0.25 0.98 -0.75 4.63 5.11 1oejA1 ASP 23 HB2 0.04 0.00 0.06 -0.04 2.71 2.78 1oejA1 ASP 23 HB3 0.07 -0.03 0.04 -0.04 2.70 2.75 1oejA1 ASP 24 H 0.05 0.21 0.13 -0.55 8.40 8.24 1oejA1 ASP 24 HA 0.21 0.11 0.29 -0.75 4.63 4.48 1oejA1 ASP 24 HB2 0.05 -0.04 0.12 -0.04 2.71 2.80 1oejA1 ASP 24 HB3 0.09 0.05 0.01 -0.04 2.70 2.81 1oejA1 ALA 25 H 0.07 0.02 -0.27 -0.55 8.40 7.67 1oejA1 ALA 25 HA 0.06 0.12 0.34 -0.75 4.34 4.11 1oejA1 ALA 25 HB3 0.04 -0.00 0.04 -0.04 1.41 1.45 1oejA1 ASN 26 H 0.09 0.45 -0.52 -0.55 8.53 8.00 1oejA1 ASN 26 HA 0.03 0.16 0.76 -0.75 4.76 4.95 1oejA1 ASN 26 HB2 0.08 0.07 0.04 -0.04 2.88 3.02 1oejA1 ASN 26 HB3 0.02 -0.04 0.07 -0.04 2.79 2.80 1oejA1 ASN 26 HD21 0.05 -0.00 -0.03 -0.04 7.03 7.00 1oejA1 ASN 26 HD22 0.08 -0.07 0.03 -0.04 7.74 7.73 1oejA1 VAL 27 H 0.02 0.31 -0.14 -0.55 8.24 7.88 1oejA1 VAL 27 HA -0.20 0.20 0.61 -0.75 4.13 3.99 1oejA1 VAL 27 HB -0.14 0.05 0.11 -0.04 2.12 2.10 1oejA1 VAL 27 HG13 -0.89 -0.02 -0.15 -0.04 0.97 -0.13 1oejA1 VAL 27 HG23 -0.11 -0.02 -0.05 -0.04 0.95 0.72 1oejA1 GLN 28 H -0.11 0.74 0.42 -0.55 8.47 8.97 1oejA1 GLN 28 HA 0.07 0.15 0.96 -0.75 4.36 4.78 1oejA1 GLN 28 HB2 -0.02 -0.04 0.16 -0.04 2.15 2.20 1oejA1 GLN 28 HB3 0.03 -0.04 0.10 -0.04 2.02 2.08 1oejA1 GLN 28 HG2 0.03 -0.00 -0.06 -0.04 2.40 2.33 1oejA1 GLN 28 HG3 -0.01 0.16 -0.30 -0.04 2.39 2.21 1oejA1 GLN 28 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 1oejA1 GLN 28 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1oejA1 ASN 29 H 0.21 0.08 0.12 -0.55 8.53 8.39 1oejA1 ASN 29 HA 0.60 0.05 0.37 -0.75 4.76 5.02 1oejA1 ASN 29 HB2 0.19 -0.01 0.10 -0.04 2.88 3.12 1oejA1 ASN 29 HB3 0.28 0.03 0.03 -0.04 2.79 3.09 1oejA1 ASN 29 HD21 0.18 0.03 0.01 -0.04 7.03 7.21 1oejA1 ASN 29 HD22 0.21 0.00 0.06 -0.04 7.74 7.97 1oejA1 ARG 30 H 0.10 0.19 0.15 -0.55 8.46 8.36 1oejA1 ARG 30 HA -0.17 0.15 0.74 -0.75 4.34 4.31 1oejA1 ARG 30 HB2 -0.45 -0.01 -0.10 -0.04 1.90 1.30 1oejA1 ARG 30 HB3 -0.43 0.01 -0.05 -0.04 1.80 1.29 1oejA1 ARG 30 HG2 -0.35 -0.09 -0.31 -0.04 1.67 0.87 1oejA1 ARG 30 HG3 -0.27 0.19 -0.64 -0.04 1.67 0.92 1oejA1 ARG 30 HD2 -0.52 0.01 -0.42 -0.04 3.22 2.25 1oejA1 ARG 30 HD3 -1.56 -0.02 -0.22 -0.04 3.22 1.38 1oejA1 THR 31 H -0.21 0.15 0.12 -0.55 8.28 7.79 1oejA1 THR 31 HA -0.13 0.23 0.87 -0.75 4.39 4.61 1oejA1 THR 31 HB -0.01 -0.02 0.09 -0.04 4.32 4.33 1oejA1 THR 31 HG23 -0.08 0.04 -0.07 -0.04 1.22 1.08 1oejA1 LEU 32 H 0.22 0.21 0.10 -0.55 8.37 8.35 1oejA1 LEU 32 HA 0.11 0.14 0.33 -0.75 4.35 4.17 1oejA1 LEU 32 HB2 0.01 0.08 0.06 -0.04 1.64 1.74 1oejA1 LEU 32 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.56 1oejA1 LEU 32 HG -0.12 -0.05 -0.27 -0.04 1.64 1.15 1oejA1 LEU 32 HD13 -0.72 0.02 -0.11 -0.04 0.93 0.08 1oejA1 LEU 32 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.61 1oejA1 SER 33 H -0.02 0.06 -0.37 -0.55 8.46 7.58 1oejA1 SER 33 HA -0.02 0.05 0.24 -0.75 4.49 4.00 1oejA1 SER 33 HB2 -0.05 0.07 0.06 -0.04 3.95 4.00 1oejA1 SER 33 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 1oejA1 ASP 34 H -0.31 0.37 -0.34 -0.55 8.40 7.57 1oejA1 ASP 34 HA -0.40 0.03 0.54 -0.75 4.63 4.04 1oejA1 ASP 34 HB2 -1.48 0.11 0.03 -0.04 2.71 1.33 1oejA1 ASP 34 HB3 -1.45 0.12 0.05 -0.04 2.70 1.38 1oejA1 TRP 35 H -0.10 0.48 -0.28 -0.55 7.97 7.52 1oejA1 TRP 35 HA -0.07 0.24 0.80 -0.75 4.62 4.83 1oejA1 TRP 35 HB2 -0.89 0.03 -0.02 -0.04 3.23 2.30 1oejA1 TRP 35 HB3 -1.01 -0.01 0.01 -0.04 3.23 2.17 1oejA1 TRP 35 HD1 -0.74 0.03 -0.17 -0.04 7.22 6.30 1oejA1 TRP 35 HE1 -0.25 0.02 -0.14 -0.04 10.20 9.78 1oejA1 TRP 35 HE3 -0.75 0.09 -0.02 -0.04 7.59 6.86 1oejA1 TRP 35 HZ2 -0.19 0.03 -0.14 -0.04 7.44 7.09 1oejA1 TRP 35 HZ3 -0.13 -0.08 -0.43 -0.04 7.13 6.45 1oejA1 TRP 35 HH2 -0.47 -0.01 -0.16 -0.04 7.19 6.50 1oejA1 ASP 36 H 0.05 0.21 -0.23 -0.55 8.40 7.88 1oejA1 ASP 36 HA 0.16 0.03 0.40 -0.75 4.63 4.46 1oejA1 ASP 36 HB2 0.04 0.13 0.12 -0.04 2.71 2.95 1oejA1 ASP 36 HB3 0.05 -0.01 0.01 -0.04 2.70 2.71 1oejA1 GLY 37 H 0.16 0.46 0.43 -0.55 8.43 8.93 1oejA1 GLY 37 HA2 -0.09 -0.05 0.35 -0.51 4.01 3.71 1oejA1 GLY 37 HA3 -0.29 0.25 0.83 -0.51 4.01 4.30 1oejA1 VAL 38 H -0.36 0.18 0.24 -0.55 8.24 7.75 1oejA1 VAL 38 HA 0.01 0.29 1.19 -0.75 4.13 4.87 1oejA1 VAL 38 HB -0.12 -0.07 0.14 -0.04 2.12 2.03 1oejA1 VAL 38 HG13 -0.24 0.02 -0.08 -0.04 0.97 0.63 1oejA1 VAL 38 HG23 -0.09 -0.01 -0.06 -0.04 0.95 0.75 1oejA1 TRP 39 H 0.27 0.64 0.34 -0.55 7.97 8.67 1oejA1 TRP 39 HA 0.18 0.13 0.77 -0.75 4.62 4.94 1oejA1 TRP 39 HB2 0.16 -0.03 0.05 -0.04 3.23 3.37 1oejA1 TRP 39 HB3 0.15 0.02 -0.20 -0.04 3.23 3.17 1oejA1 TRP 39 HD1 0.14 0.10 -0.26 -0.04 7.22 7.16 1oejA1 TRP 39 HE1 0.15 0.32 -0.43 -0.04 10.20 10.20 1oejA1 TRP 39 HE3 0.06 -0.05 -0.73 -0.04 7.59 6.82 1oejA1 TRP 39 HZ2 0.14 0.12 -0.25 -0.04 7.44 7.41 1oejA1 TRP 39 HZ3 0.09 0.14 -0.52 -0.04 7.13 6.80 1oejA1 TRP 39 HH2 0.13 0.34 -0.27 -0.04 7.19 7.34 1oejA1 GLN 40 H 0.33 0.56 0.23 -0.55 8.47 9.04 1oejA1 GLN 40 HA 0.29 0.19 1.07 -0.75 4.36 5.16 1oejA1 GLN 40 HB2 0.11 0.09 0.12 -0.04 2.15 2.42 1oejA1 GLN 40 HB3 0.23 -0.06 0.13 -0.04 2.02 2.28 1oejA1 GLN 40 HG2 0.16 0.15 -0.06 -0.04 2.40 2.60 1oejA1 GLN 40 HG3 0.08 -0.09 -0.10 -0.04 2.39 2.24 1oejA1 GLN 40 HE21 -0.11 0.22 -0.05 -0.04 6.97 6.99 1oejA1 GLN 40 HE22 -0.01 0.27 -0.07 -0.04 7.69 7.85 1oejA1 SER 41 H 0.15 0.57 0.21 -0.55 8.46 8.86 1oejA1 SER 41 HA -0.81 0.22 0.74 -0.75 4.49 3.88 1oejA1 SER 41 HB2 -0.06 0.27 0.16 -0.04 3.95 4.28 1oejA1 SER 41 HB3 0.02 -0.04 0.23 -0.04 3.93 4.09 1oejA1 VAL 42 H -0.33 0.60 0.37 -0.55 8.24 8.33 1oejA1 VAL 42 HA -0.13 0.11 0.72 -0.75 4.13 4.08 1oejA1 VAL 42 HB -0.30 -0.10 0.08 -0.04 2.12 1.76 1oejA1 VAL 42 HG13 -0.09 0.05 -0.06 -0.04 0.97 0.84 1oejA1 VAL 42 HG23 -0.91 0.05 -0.02 -0.04 0.95 0.03 1oejA1 TYR 43 H -0.01 0.16 -0.09 -0.55 8.29 7.80 1oejA1 TYR 43 HA 0.01 0.02 0.41 -0.75 4.56 4.25 1oejA1 TYR 43 HB2 -0.04 0.29 0.14 -0.04 3.06 3.41 1oejA1 TYR 43 HB3 -0.04 0.06 0.09 -0.04 2.98 3.05 1oejA1 TYR 43 HD2 0.01 0.10 0.02 -0.04 7.15 7.23 1oejA1 TYR 43 HE2 -0.19 0.02 0.01 -0.04 6.85 6.65 1oejA1 PRO 44 HA -0.22 0.04 0.42 -0.51 4.44 4.17 1oejA1 PRO 44 HB2 -0.05 0.03 -0.04 -0.04 2.28 2.17 1oejA1 PRO 44 HB3 -0.05 0.02 0.09 -0.04 2.02 2.03 1oejA1 PRO 44 HG2 -0.01 0.14 0.06 -0.04 2.03 2.18 1oejA1 PRO 44 HG3 0.02 0.02 0.06 -0.04 2.03 2.10 1oejA1 PRO 44 HD2 -0.02 0.26 -0.37 -0.04 3.68 3.51 1oejA1 PRO 44 HD3 0.07 0.10 0.02 -0.04 3.65 3.80 1oejA1 LEU 45 H -0.08 0.30 -0.31 -0.55 8.37 7.74 1oejA1 LEU 45 HA -0.07 0.00 0.48 -0.75 4.35 4.01 1oejA1 LEU 45 HB2 -0.09 0.22 0.09 -0.04 1.64 1.81 1oejA1 LEU 45 HB3 -0.09 -0.09 -0.02 -0.04 1.64 1.39 1oejA1 LEU 45 HG -0.09 0.07 0.08 -0.04 1.64 1.66 1oejA1 LEU 45 HD13 -0.15 0.02 0.02 -0.04 0.93 0.78 1oejA1 LEU 45 HD23 -0.08 -0.02 -0.00 -0.04 0.89 0.75 1oejA1 LEU 46 H -0.02 0.50 -0.11 -0.55 8.37 8.20 1oejA1 LEU 46 HA 0.13 -0.10 0.51 -0.75 4.35 4.13 1oejA1 LEU 46 HB2 0.33 0.02 0.04 -0.04 1.64 1.99 1oejA1 LEU 46 HB3 0.03 0.16 0.14 -0.04 1.64 1.92 1oejA1 LEU 46 HG 0.26 -0.10 -0.04 -0.04 1.64 1.71 1oejA1 LEU 46 HD13 0.28 0.04 -0.20 -0.04 0.93 1.01 1oejA1 LEU 46 HD23 -0.19 0.01 -0.23 -0.04 0.89 0.44 1oejA1 GLN 47 H -0.27 0.57 -0.00 -0.55 8.47 8.22 1oejA1 GLN 47 HA -0.17 0.03 0.37 -0.75 4.36 3.84 1oejA1 GLN 47 HB2 -0.29 0.06 0.14 -0.04 2.15 2.02 1oejA1 GLN 47 HB3 -0.20 -0.03 0.02 -0.04 2.02 1.78 1oejA1 GLN 47 HG2 -0.55 -0.03 0.03 -0.04 2.40 1.81 1oejA1 GLN 47 HG3 -1.17 0.14 0.02 -0.04 2.39 1.35 1oejA1 GLN 47 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.88 1oejA1 GLN 47 HE22 -0.12 -0.00 -0.01 -0.04 7.69 7.52 1oejA1 SER 48 H -0.08 0.42 -0.26 -0.55 8.46 7.99 1oejA1 SER 48 HA -0.03 0.14 0.62 -0.75 4.49 4.46 1oejA1 SER 48 HB2 -0.03 -0.03 0.14 -0.04 3.95 3.99 1oejA1 SER 48 HB3 -0.05 0.02 0.10 -0.04 3.93 3.96 1oejA1 GLY 49 H 0.01 0.40 -0.39 -0.55 8.43 7.91 1oejA1 GLY 49 HA2 0.09 0.03 0.33 -0.51 4.01 3.95 1oejA1 GLY 49 HA3 0.04 0.15 0.67 -0.51 4.01 4.36 1oejA1 LYS 50 H -0.02 0.21 -0.14 -0.55 8.42 7.91 1oejA1 LYS 50 HA -0.04 0.08 0.39 -0.75 4.32 3.99 1oejA1 LYS 50 HB2 -0.05 0.02 0.12 -0.04 1.87 1.92 1oejA1 LYS 50 HB3 -0.07 -0.01 0.02 -0.04 1.79 1.69 1oejA1 LYS 50 HG2 -0.06 -0.08 -0.00 -0.04 1.46 1.28 1oejA1 LYS 50 HG3 -0.06 -0.00 0.07 -0.04 1.46 1.43 1oejA1 LYS 50 HD2 -0.04 0.04 -0.05 -0.04 1.69 1.61 1oejA1 LYS 50 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.61 1oejA1 LYS 50 HE2 -0.05 -0.05 -0.00 -0.04 2.99 2.85 1oejA1 LYS 50 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.94 1oejA1 LEU 51 H -0.04 0.27 -0.22 -0.55 8.37 7.84 1oejA1 LEU 51 HA -0.24 0.16 0.74 -0.75 4.35 4.25 1oejA1 LEU 51 HB2 -0.06 0.02 -0.06 -0.04 1.64 1.50 1oejA1 LEU 51 HB3 -0.60 -0.01 0.05 -0.04 1.64 1.04 1oejA1 LEU 51 HG -0.04 -0.07 -0.51 -0.04 1.64 0.97 1oejA1 LEU 51 HD13 0.19 0.02 -0.09 -0.04 0.93 1.01 1oejA1 LEU 51 HD23 -0.18 0.02 -0.15 -0.04 0.89 0.55 1oejA1 ASP 52 H -0.02 0.48 -0.36 -0.55 8.40 7.95 1oejA1 ASP 52 HA 0.20 -0.04 0.27 -0.75 4.63 4.31 1oejA1 ASP 52 HB2 0.08 0.24 0.14 -0.04 2.71 3.12 1oejA1 ASP 52 HB3 0.21 -0.07 -0.02 -0.04 2.70 2.77 1oejA1 PRO 53 HA 0.02 0.02 0.48 -0.51 4.44 4.45 1oejA1 PRO 53 HB2 -0.08 0.07 -0.06 -0.04 2.28 2.17 1oejA1 PRO 53 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 1oejA1 PRO 53 HG2 -0.05 0.07 0.02 -0.04 2.03 2.03 1oejA1 PRO 53 HG3 -0.02 0.01 0.02 -0.04 2.03 1.99 1oejA1 PRO 53 HD2 -0.12 0.21 -0.26 -0.04 3.68 3.46 1oejA1 PRO 53 HD3 -0.03 0.15 -0.02 -0.04 3.65 3.71 1oejA1 VAL 54 H -0.30 0.34 -0.25 -0.55 8.24 7.49 1oejA1 VAL 54 HA -0.12 0.09 0.48 -0.75 4.13 3.82 1oejA1 VAL 54 HB -0.90 0.12 0.13 -0.04 2.12 1.44 1oejA1 VAL 54 HG13 -0.13 0.01 -0.16 -0.04 0.97 0.65 1oejA1 VAL 54 HG23 -0.23 -0.01 0.02 -0.04 0.95 0.69 1oejA1 PHE 55 H -0.52 0.30 -0.14 -0.55 8.34 7.43 1oejA1 PHE 55 HA -0.01 0.06 0.28 -0.75 4.62 4.21 1oejA1 PHE 55 HB2 -0.30 0.04 0.07 -0.04 3.15 2.92 1oejA1 PHE 55 HB3 -0.41 -0.05 0.02 -0.04 3.06 2.58 1oejA1 PHE 55 HD2 -0.09 -0.00 -0.15 -0.04 7.28 6.99 1oejA1 PHE 55 HE2 -0.25 0.01 -0.11 -0.04 7.38 6.99 1oejA1 PHE 55 HZ 0.09 -0.00 -0.09 -0.04 7.32 7.27 1oejA1 GLN 56 H 0.34 0.76 0.06 -0.55 8.47 9.08 1oejA1 GLN 56 HA 0.38 -0.04 0.53 -0.75 4.36 4.47 1oejA1 GLN 56 HB2 0.19 0.15 0.15 -0.04 2.15 2.61 1oejA1 GLN 56 HB3 0.10 0.09 0.04 -0.04 2.02 2.20 1oejA1 GLN 56 HG2 0.07 -0.01 -0.01 -0.04 2.40 2.42 1oejA1 GLN 56 HG3 0.05 -0.05 0.04 -0.04 2.39 2.38 1oejA1 GLN 56 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1oejA1 GLN 56 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1oejA1 LYS 57 H 0.08 0.56 -0.17 -0.55 8.42 8.34 1oejA1 LYS 57 HA 0.06 -0.00 0.50 -0.75 4.32 4.12 1oejA1 LYS 57 HB2 0.03 -0.05 0.14 -0.04 1.87 1.94 1oejA1 LYS 57 HB3 0.03 0.20 0.22 -0.04 1.79 2.20 1oejA1 LYS 57 HG2 0.04 -0.04 -0.28 -0.04 1.46 1.15 1oejA1 LYS 57 HG3 0.03 -0.07 0.03 -0.04 1.46 1.40 1oejA1 LYS 57 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 1oejA1 LYS 57 HD3 0.02 0.05 0.04 -0.04 1.68 1.75 1oejA1 LYS 57 HE2 0.03 0.26 0.11 -0.04 2.99 3.35 1oejA1 LYS 57 HE3 0.03 -0.10 -0.01 -0.04 2.99 2.87 1oejA1 LYS 58 H 0.11 0.56 -0.03 -0.55 8.42 8.50 1oejA1 LYS 58 HA 0.08 0.05 0.43 -0.75 4.32 4.12 1oejA1 LYS 58 HB2 0.19 0.01 0.14 -0.04 1.87 2.17 1oejA1 LYS 58 HB3 0.14 -0.06 -0.06 -0.04 1.79 1.77 1oejA1 LYS 58 HG2 0.11 -0.00 0.03 -0.04 1.46 1.56 1oejA1 LYS 58 HG3 0.11 0.16 0.04 -0.04 1.46 1.72 1oejA1 LYS 58 HD2 0.30 -0.07 -0.11 -0.04 1.69 1.78 1oejA1 LYS 58 HD3 0.29 -0.06 -0.05 -0.04 1.68 1.82 1oejA1 LYS 58 HE2 0.12 0.10 -0.03 -0.04 2.99 3.14 1oejA1 LYS 58 HE3 0.15 -0.02 -0.06 -0.04 2.99 3.01 1oejA1 ALA 59 H 0.15 0.63 -0.14 -0.55 8.40 8.49 1oejA1 ALA 59 HA 0.08 0.08 0.37 -0.75 4.34 4.11 1oejA1 ALA 59 HB3 0.17 -0.03 -0.04 -0.04 1.41 1.46 1oejA1 ASP 60 H 0.10 0.50 -0.19 -0.55 8.40 8.27 1oejA1 ASP 60 HA 0.06 -0.02 0.44 -0.75 4.63 4.36 1oejA1 ASP 60 HB2 0.06 0.16 0.21 -0.04 2.71 3.09 1oejA1 ASP 60 HB3 0.04 -0.07 -0.01 -0.04 2.70 2.62 1oejA1 ALA 61 H 0.06 0.41 -0.27 -0.55 8.40 8.05 1oejA1 ALA 61 HA 0.03 0.00 0.42 -0.75 4.34 4.04 1oejA1 ALA 61 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 1oejA1 ASP 62 H 0.05 0.45 -0.19 -0.55 8.40 8.16 1oejA1 ASP 62 HA 0.02 0.06 0.85 -0.75 4.63 4.81 1oejA1 ASP 62 HB2 0.03 0.05 0.06 -0.04 2.71 2.81 1oejA1 ASP 62 HB3 0.03 0.07 0.22 -0.04 2.70 2.97 1oejA1 LYS 63 H 0.02 0.22 0.14 -0.55 8.42 8.24 1oejA1 LYS 63 HA 0.02 0.19 0.31 -0.75 4.32 4.09 1oejA1 LYS 63 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 1oejA1 LYS 63 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1oejA1 LYS 63 HG2 0.02 -0.06 0.04 -0.04 1.46 1.41 1oejA1 LYS 63 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1oejA1 LYS 63 HD2 0.03 0.13 -0.21 -0.04 1.69 1.60 1oejA1 LYS 63 HD3 0.02 -0.02 0.04 -0.04 1.68 1.67 1oejA1 LYS 63 HE2 0.02 -0.09 0.03 -0.04 2.99 2.90 1oejA1 LYS 63 HE3 0.02 -0.06 0.02 -0.04 2.99 2.93 1oejA1 THR 64 H 0.01 0.01 -0.47 -0.55 8.28 7.29 1oejA1 THR 64 HA 0.01 0.21 0.93 -0.75 4.39 4.78 1oejA1 THR 64 HB -0.00 -0.02 0.13 -0.04 4.32 4.39 1oejA1 THR 64 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1oejA1 LYS 65 H 0.01 0.63 -0.08 -0.55 8.42 8.44 1oejA1 LYS 65 HA -0.00 0.11 0.99 -0.75 4.32 4.67 1oejA1 LYS 65 HB2 0.00 0.08 0.01 -0.04 1.87 1.93 1oejA1 LYS 65 HB3 -0.02 -0.07 -0.01 -0.04 1.79 1.65 1oejA1 LYS 65 HG2 -0.03 -0.11 -0.48 -0.04 1.46 0.81 1oejA1 LYS 65 HG3 -0.06 0.02 -0.11 -0.04 1.46 1.27 1oejA1 LYS 65 HD2 -0.08 -0.04 -0.06 -0.04 1.69 1.47 1oejA1 LYS 65 HD3 -0.03 0.05 0.06 -0.04 1.68 1.72 1oejA1 LYS 65 HE2 -0.08 -0.01 -0.08 -0.04 2.99 2.78 1oejA1 LYS 65 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 1oejA1 THR 66 H 0.02 0.03 0.16 -0.55 8.28 7.94 1oejA1 THR 66 HA 0.08 0.31 0.65 -0.75 4.39 4.67 1oejA1 THR 66 HB 0.09 -0.04 0.18 -0.04 4.32 4.50 1oejA1 THR 66 HG23 0.04 0.06 -0.01 -0.04 1.22 1.27 1oejA1 PHE 67 H 0.23 0.22 0.16 -0.55 8.34 8.40 1oejA1 PHE 67 HA 0.08 0.18 0.42 -0.75 4.62 4.56 1oejA1 PHE 67 HB2 0.06 0.10 0.12 -0.04 3.15 3.39 1oejA1 PHE 67 HB3 0.05 -0.04 0.11 -0.04 3.06 3.14 1oejA1 PHE 67 HD2 0.09 0.02 -0.23 -0.04 7.28 7.13 1oejA1 PHE 67 HE2 0.14 0.07 -0.01 -0.04 7.38 7.53 1oejA1 PHE 67 HZ 0.21 0.00 0.01 -0.04 7.32 7.51 1oejA1 ALA 68 H 0.19 0.09 -0.14 -0.55 8.40 7.99 1oejA1 ALA 68 HA 0.08 0.09 0.29 -0.75 4.34 4.04 1oejA1 ALA 68 HB3 0.10 0.03 0.07 -0.04 1.41 1.56 1oejA1 GLU 69 H 0.02 0.01 -0.29 -0.55 8.60 7.79 1oejA1 GLU 69 HA -0.03 0.06 0.34 -0.75 4.29 3.91 1oejA1 GLU 69 HB2 -0.01 -0.06 0.17 -0.04 2.09 2.14 1oejA1 GLU 69 HB3 -0.04 0.09 0.02 -0.04 1.99 2.02 1oejA1 GLU 69 HG2 -0.01 0.06 0.04 -0.04 2.34 2.38 1oejA1 GLU 69 HG3 0.00 -0.10 0.04 -0.04 2.34 2.24 1oejA1 ILE 70 H -0.08 0.47 -0.21 -0.55 8.25 7.88 1oejA1 ILE 70 HA -0.07 0.07 0.47 -0.75 4.18 3.89 1oejA1 ILE 70 HB -0.11 0.08 0.14 -0.04 1.89 1.95 1oejA1 ILE 70 HG12 0.00 0.00 -0.06 -0.04 1.49 1.40 1oejA1 ILE 70 HG13 -0.02 -0.06 -0.08 -0.04 1.21 1.00 1oejA1 ILE 70 HG23 0.13 -0.01 -0.11 -0.04 0.93 0.91 1oejA1 ILE 70 HD13 0.07 0.01 -0.23 -0.04 0.88 0.68 1oejA1 LYS 71 H -0.43 0.66 -0.00 -0.55 8.42 8.10 1oejA1 LYS 71 HA -1.09 0.03 0.34 -0.75 4.32 2.84 1oejA1 LYS 71 HB2 -0.84 -0.00 0.08 -0.04 1.87 1.06 1oejA1 LYS 71 HB3 -0.32 0.02 0.11 -0.04 1.79 1.56 1oejA1 LYS 71 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.27 1oejA1 LYS 71 HG3 -0.23 -0.05 -0.02 -0.04 1.46 1.13 1oejA1 LYS 71 HD2 0.34 -0.04 -0.04 -0.04 1.69 1.91 1oejA1 LYS 71 HD3 0.23 -0.01 -0.03 -0.04 1.68 1.82 1oejA1 LYS 71 HE2 0.19 -0.00 -0.04 -0.04 2.99 3.09 1oejA1 LYS 71 HE3 0.18 0.03 -0.05 -0.04 2.99 3.12 1oejA1 ASP 72 H -0.13 0.64 -0.10 -0.55 8.40 8.27 1oejA1 ASP 72 HA -0.05 -0.02 0.38 -0.75 4.63 4.19 1oejA1 ASP 72 HB2 -0.05 0.14 0.14 -0.04 2.71 2.90 1oejA1 ASP 72 HB3 -0.07 -0.03 -0.04 -0.04 2.70 2.53 1oejA1 TYR 73 H -0.02 0.44 -0.28 -0.55 8.29 7.88 1oejA1 TYR 73 HA -0.19 0.02 0.44 -0.75 4.56 4.08 1oejA1 TYR 73 HB2 -0.15 -0.02 0.14 -0.04 3.06 2.98 1oejA1 TYR 73 HB3 -0.27 0.15 0.22 -0.04 2.98 3.05 1oejA1 TYR 73 HD2 -0.61 -0.01 -0.03 -0.04 7.15 6.46 1oejA1 TYR 73 HE2 -0.23 0.00 -0.04 -0.04 6.85 6.54 1oejA1 TYR 74 H -0.15 0.49 -0.07 -0.55 8.29 8.02 1oejA1 TYR 74 HA -0.61 0.07 0.66 -0.75 4.56 3.94 1oejA1 TYR 74 HB2 -0.57 0.08 0.10 -0.04 3.06 2.62 1oejA1 TYR 74 HB3 -0.46 -0.07 -0.02 -0.04 2.98 2.39 1oejA1 TYR 74 HD2 -0.33 0.05 -0.03 -0.04 7.15 6.79 1oejA1 TYR 74 HE2 0.25 0.00 -0.06 -0.04 6.85 7.01 1oejA1 HIS 75 H -0.06 0.65 -0.08 -0.55 8.41 8.37 1oejA1 HIS 75 HA 0.09 -0.04 0.47 -0.75 4.63 4.40 1oejA1 HIS 75 HB2 -0.04 0.06 0.05 -0.04 3.26 3.28 1oejA1 HIS 75 HB3 -0.08 0.10 0.19 -0.04 3.20 3.37 1oejA1 HIS 75 HD2 0.05 0.02 -0.21 -0.04 6.97 6.79 1oejA1 HIS 75 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.74 1oejA1 LYS 76 H -0.19 0.66 -0.05 -0.55 8.42 8.29 1oejA1 LYS 76 HA -0.20 -0.05 0.35 -0.75 4.32 3.65 1oejA1 LYS 76 HB2 -0.36 0.17 0.21 -0.04 1.87 1.85 1oejA1 LYS 76 HB3 -0.30 -0.04 0.05 -0.04 1.79 1.46 1oejA1 LYS 76 HG2 -0.17 -0.09 0.03 -0.04 1.46 1.19 1oejA1 LYS 76 HG3 -0.18 0.05 0.10 -0.04 1.46 1.38 1oejA1 LYS 76 HD2 -0.13 -0.00 0.01 -0.04 1.69 1.54 1oejA1 LYS 76 HD3 -0.10 -0.08 -0.01 -0.04 1.68 1.44 1oejA1 LYS 76 HE2 -0.09 -0.08 -0.25 -0.04 2.99 2.52 1oejA1 LYS 76 HE3 -0.11 0.10 -0.16 -0.04 2.99 2.78 1oejA1 GLY 77 H -0.82 0.27 -0.23 -0.55 8.43 7.10 1oejA1 GLY 77 HA2 -2.05 0.11 0.46 -0.51 4.01 2.02 1oejA1 GLY 77 HA3 -2.66 0.03 0.33 -0.51 4.01 1.20 1oejA1 TYR 78 H -0.35 0.63 -0.11 -0.55 8.29 7.91 1oejA1 TYR 78 HA -0.11 0.07 0.41 -0.75 4.56 4.18 1oejA1 TYR 78 HB2 0.12 0.11 0.09 -0.04 3.06 3.34 1oejA1 TYR 78 HB3 0.11 -0.23 0.06 -0.04 2.98 2.88 1oejA1 TYR 78 HD2 0.24 0.03 -0.17 -0.04 7.15 7.20 1oejA1 TYR 78 HE2 0.46 0.00 -0.08 -0.04 6.85 7.19 1oejA1 ALA 79 H -0.36 0.37 -0.28 -0.55 8.40 7.57 1oejA1 ALA 79 HA -1.99 -0.11 0.32 -0.75 4.34 1.82 1oejA1 ALA 79 HB3 -0.31 0.03 0.08 -0.04 1.41 1.17 1oejA1 THR 80 H -0.64 0.24 0.29 -0.55 8.28 7.62 1oejA1 THR 80 HA -0.10 0.04 0.38 -0.75 4.39 3.96 1oejA1 THR 80 HB -0.05 0.31 0.17 -0.04 4.32 4.71 1oejA1 THR 80 HG23 0.03 0.05 -0.07 -0.04 1.22 1.19 1oejA1 ASP 81 H 0.03 0.16 0.15 -0.55 8.40 8.20 1oejA1 ASP 81 HA 0.12 0.24 0.94 -0.75 4.63 5.17 1oejA1 ASP 81 HB2 0.07 -0.07 0.24 -0.04 2.71 2.91 1oejA1 ASP 81 HB3 0.07 0.05 0.07 -0.04 2.70 2.85 1oejA1 ILE 82 H 0.12 0.07 -0.06 -0.55 8.25 7.83 1oejA1 ILE 82 HA 0.19 0.24 0.79 -0.75 4.18 4.65 1oejA1 ILE 82 HB 0.30 0.02 0.12 -0.04 1.89 2.29 1oejA1 ILE 82 HG12 0.17 0.00 -0.10 -0.04 1.49 1.52 1oejA1 ILE 82 HG13 0.11 -0.13 -0.06 -0.04 1.21 1.08 1oejA1 ILE 82 HG23 0.34 -0.02 -0.09 -0.04 0.93 1.13 1oejA1 ILE 82 HD13 0.05 0.02 -0.02 -0.04 0.88 0.89 1oejA1 GLU 83 H 0.17 0.35 0.20 -0.55 8.60 8.79 1oejA1 GLU 83 HA 0.15 0.03 0.33 -0.75 4.29 4.05 1oejA1 GLU 83 HB2 0.13 0.03 0.08 -0.04 2.09 2.28 1oejA1 GLU 83 HB3 0.12 -0.02 0.08 -0.04 1.99 2.13 1oejA1 GLU 83 HG2 0.12 0.00 -0.00 -0.04 2.34 2.41 1oejA1 GLU 83 HG3 0.09 0.00 0.03 -0.04 2.34 2.42 1oejA1 MET 84 H 0.24 0.29 -0.08 -0.55 8.47 8.37 1oejA1 MET 84 HA 0.25 0.33 1.01 -0.75 4.52 5.35 1oejA1 MET 84 HB2 -0.05 -0.09 -0.05 -0.04 2.15 1.91 1oejA1 MET 84 HB3 -0.33 -0.04 -0.13 -0.04 2.03 1.48 1oejA1 MET 84 HG2 0.04 0.22 0.06 -0.04 2.63 2.91 1oejA1 MET 84 HG3 0.04 -0.02 -0.09 -0.04 2.56 2.45 1oejA1 MET 84 HE3 -0.62 -0.01 -0.13 -0.04 2.10 1.30 1oejA1 ILE 85 H 0.23 0.56 0.30 -0.55 8.25 8.79 1oejA1 ILE 85 HA 0.01 0.31 0.95 -0.75 4.18 4.70 1oejA1 ILE 85 HB -0.06 -0.03 0.01 -0.04 1.89 1.77 1oejA1 ILE 85 HG12 -0.10 0.01 0.01 -0.04 1.49 1.37 1oejA1 ILE 85 HG13 -0.21 -0.06 -0.45 -0.04 1.21 0.44 1oejA1 ILE 85 HG23 -0.21 0.01 -0.19 -0.04 0.93 0.50 1oejA1 ILE 85 HD13 -0.66 -0.00 -0.16 -0.04 0.88 0.02 1oejA1 GLY 86 H 0.02 0.46 0.28 -0.55 8.43 8.66 1oejA1 GLY 86 HA2 0.15 0.30 1.13 -0.51 4.01 5.08 1oejA1 GLY 86 HA3 0.05 -0.04 0.37 -0.51 4.01 3.88 1oejA1 ILE 87 H 0.18 0.66 0.36 -0.55 8.25 8.91 1oejA1 ILE 87 HA 0.01 0.40 1.22 -0.75 4.18 5.06 1oejA1 ILE 87 HB 0.19 0.18 -0.01 -0.04 1.89 2.21 1oejA1 ILE 87 HG12 -0.12 -0.07 -0.12 -0.04 1.49 1.15 1oejA1 ILE 87 HG13 0.05 -0.12 -0.63 -0.04 1.21 0.47 1oejA1 ILE 87 HG23 -0.04 -0.04 -0.34 -0.04 0.93 0.47 1oejA1 ILE 87 HD13 -0.24 0.05 -0.17 -0.04 0.88 0.48 1oejA1 GLU 88 H 0.02 0.69 0.25 -0.55 8.60 9.02 1oejA1 GLU 88 HA 0.03 0.03 0.74 -0.75 4.29 4.33 1oejA1 GLU 88 HB2 0.03 0.05 -0.44 -0.04 2.09 1.68 1oejA1 GLU 88 HB3 0.02 0.02 -0.12 -0.04 1.99 1.88 1oejA1 GLU 88 HG2 0.01 -0.09 0.05 -0.04 2.34 2.28 1oejA1 GLU 88 HG3 0.01 0.04 0.10 -0.04 2.34 2.46 1oejA1 ASP 89 H 0.02 0.18 0.14 -0.55 8.40 8.19 1oejA1 ASP 89 HA 0.02 0.04 0.35 -0.75 4.63 4.28 1oejA1 ASP 89 HB2 0.02 0.11 -0.10 -0.04 2.71 2.70 1oejA1 ASP 89 HB3 0.02 0.04 0.20 -0.04 2.70 2.91 1oejA1 GLY 90 H 0.03 0.02 -0.31 -0.55 8.43 7.62 1oejA1 GLY 90 HA2 0.05 -0.06 0.23 -0.51 4.01 3.72 1oejA1 GLY 90 HA3 0.06 0.12 0.42 -0.51 4.01 4.10 1oejA1 ILE 91 H 0.04 0.61 -0.31 -0.55 8.25 8.04 1oejA1 ILE 91 HA 0.11 0.26 1.07 -0.75 4.18 4.86 1oejA1 ILE 91 HB 0.03 0.09 0.05 -0.04 1.89 2.02 1oejA1 ILE 91 HG12 0.04 -0.09 -0.22 -0.04 1.49 1.18 1oejA1 ILE 91 HG13 0.05 -0.01 -0.43 -0.04 1.21 0.78 1oejA1 ILE 91 HG23 0.05 -0.03 -0.28 -0.04 0.93 0.62 1oejA1 ILE 91 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 1oejA1 VAL 92 H 0.18 0.49 0.34 -0.55 8.24 8.70 1oejA1 VAL 92 HA -0.11 0.28 1.04 -0.75 4.13 4.59 1oejA1 VAL 92 HB -0.10 -0.05 0.11 -0.04 2.12 2.04 1oejA1 VAL 92 HG13 -0.73 0.02 -0.20 -0.04 0.97 0.01 1oejA1 VAL 92 HG23 -0.18 -0.00 -0.15 -0.04 0.95 0.57 1oejA1 GLU 93 H -0.16 0.79 0.38 -0.55 8.60 9.06 1oejA1 GLU 93 HA -0.03 0.22 1.03 -0.75 4.29 4.74 1oejA1 GLU 93 HB2 0.03 0.09 0.13 -0.04 2.09 2.29 1oejA1 GLU 93 HB3 0.14 -0.10 0.01 -0.04 1.99 2.00 1oejA1 GLU 93 HG2 -0.04 0.08 -0.06 -0.04 2.34 2.27 1oejA1 GLU 93 HG3 0.02 -0.05 -0.10 -0.04 2.34 2.17 1oejA1 PHE 94 H 0.15 0.80 0.41 -0.55 8.34 9.15 1oejA1 PHE 94 HA 0.12 0.20 0.95 -0.75 4.62 5.14 1oejA1 PHE 94 HB2 0.03 -0.09 0.13 -0.04 3.15 3.18 1oejA1 PHE 94 HB3 0.05 0.00 -0.01 -0.04 3.06 3.07 1oejA1 PHE 94 HD2 0.02 0.01 -0.12 -0.04 7.28 7.15 1oejA1 PHE 94 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 1oejA1 PHE 94 HZ -0.31 0.00 -0.15 -0.04 7.32 6.82 1oejA1 HIS 95 H 0.34 0.58 0.29 -0.55 8.41 9.07 1oejA1 HIS 95 HA 0.09 0.29 1.03 -0.75 4.63 5.29 1oejA1 HIS 95 HB2 0.09 -0.07 0.23 -0.04 3.26 3.47 1oejA1 HIS 95 HB3 0.06 0.02 0.01 -0.04 3.20 3.25 1oejA1 HIS 95 HD2 0.01 0.05 -0.46 -0.04 6.97 6.54 1oejA1 HIS 95 HE1 -0.01 -0.01 -0.11 -0.04 7.75 7.58 1oejA1 ARG 96 H 0.10 0.59 0.24 -0.55 8.46 8.84 1oejA1 ARG 96 HA 0.13 0.30 1.00 -0.75 4.34 5.01 1oejA1 ARG 96 HB2 0.06 0.02 0.02 -0.04 1.90 1.96 1oejA1 ARG 96 HB3 0.07 -0.04 0.17 -0.04 1.80 1.96 1oejA1 ARG 96 HG2 0.10 -0.03 -0.17 -0.04 1.67 1.53 1oejA1 ARG 96 HG3 0.09 0.03 -0.11 -0.04 1.67 1.63 1oejA1 ARG 96 HD2 0.02 0.03 -0.08 -0.04 3.22 3.15 1oejA1 ARG 96 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 1oejA1 ASN 97 H 0.07 0.18 0.18 -0.55 8.53 8.41 1oejA1 ASN 97 HA 0.07 0.01 0.37 -0.75 4.76 4.45 1oejA1 ASN 97 HB2 0.05 0.01 0.21 -0.04 2.88 3.12 1oejA1 ASN 97 HB3 0.04 0.00 0.22 -0.04 2.79 3.01 1oejA1 ASN 97 HD21 0.03 0.01 -0.00 -0.04 7.03 7.03 1oejA1 ASN 97 HD22 0.03 -0.01 0.03 -0.04 7.74 7.76 1oejA1 ASN 98 H 0.07 0.12 0.25 -0.55 8.53 8.43 1oejA1 ASN 98 HA 0.05 -0.03 0.39 -0.75 4.76 4.42 1oejA1 ASN 98 HB2 0.03 0.24 -0.23 -0.04 2.88 2.89 1oejA1 ASN 98 HB3 0.03 -0.02 0.10 -0.04 2.79 2.86 1oejA1 ASN 98 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 1oejA1 ASN 98 HD22 0.05 -0.16 -0.17 -0.04 7.74 7.41 1oejA1 GLU 99 H 0.04 0.24 -0.79 -0.55 8.60 7.55 1oejA1 GLU 99 HA -0.00 0.17 0.97 -0.75 4.29 4.67 1oejA1 GLU 99 HB2 0.01 0.03 -0.03 -0.04 2.09 2.06 1oejA1 GLU 99 HB3 0.02 -0.00 -0.07 -0.04 1.99 1.91 1oejA1 GLU 99 HG2 0.00 0.08 -0.29 -0.04 2.34 2.10 1oejA1 GLU 99 HG3 0.01 0.00 -0.09 -0.04 2.34 2.22 1oejA1 THR 100 H -0.04 0.20 0.19 -0.55 8.28 8.09 1oejA1 THR 100 HA -0.13 0.42 1.11 -0.75 4.39 5.05 1oejA1 THR 100 HB -0.11 -0.03 0.11 -0.04 4.32 4.25 1oejA1 THR 100 HG23 -0.25 -0.01 -0.15 -0.04 1.22 0.77 1oejA1 THR 101 H 0.07 0.51 0.36 -0.55 8.28 8.68 1oejA1 THR 101 HA 0.04 0.17 0.65 -0.75 4.39 4.50 1oejA1 THR 101 HB 0.07 -0.17 0.02 -0.04 4.32 4.20 1oejA1 THR 101 HG23 0.02 0.04 -0.19 -0.04 1.22 1.06 1oejA1 SER 102 H 0.08 0.22 0.24 -0.55 8.46 8.46 1oejA1 SER 102 HA 0.20 0.35 0.85 -0.75 4.49 5.13 1oejA1 SER 102 HB2 0.05 0.04 -0.05 -0.04 3.95 3.96 1oejA1 SER 102 HB3 0.04 0.02 -0.22 -0.04 3.93 3.73 1oejA1 CYS 103 H 0.23 0.57 0.34 -0.55 8.50 9.08 1oejA1 CYS 103 HA -0.02 0.09 0.53 -0.75 4.58 4.42 1oejA1 CYS 103 HB2 -0.12 0.03 -0.11 -0.04 2.97 2.73 1oejA1 CYS 103 HB3 -0.59 0.03 -0.07 -0.04 2.97 2.29 1oejA1 LYS 104 H -0.04 0.14 0.12 -0.55 8.42 8.08 1oejA1 LYS 104 HA 0.09 0.32 0.86 -0.75 4.32 4.82 1oejA1 LYS 104 HB2 0.02 -0.02 0.09 -0.04 1.87 1.93 1oejA1 LYS 104 HB3 0.00 -0.08 0.24 -0.04 1.79 1.91 1oejA1 LYS 104 HG2 0.04 -0.06 -0.00 -0.04 1.46 1.40 1oejA1 LYS 104 HG3 0.08 0.16 -0.08 -0.04 1.46 1.57 1oejA1 LYS 104 HD2 0.05 0.08 -0.06 -0.04 1.69 1.73 1oejA1 LYS 104 HD3 0.03 -0.06 0.00 -0.04 1.68 1.62 1oejA1 LYS 104 HE2 0.04 0.07 0.02 -0.04 2.99 3.07 1oejA1 LYS 104 HE3 0.04 -0.05 0.00 -0.04 2.99 2.94 1oejA1 TYR 105 H 0.30 0.29 0.19 -0.55 8.29 8.52 1oejA1 TYR 105 HA 0.12 0.10 0.39 -0.75 4.56 4.41 1oejA1 TYR 105 HB2 0.04 -0.02 0.03 -0.04 3.06 3.06 1oejA1 TYR 105 HB3 0.27 -0.00 -0.18 -0.04 2.98 3.03 1oejA1 TYR 105 HD2 0.12 0.02 -0.26 -0.04 7.15 7.00 1oejA1 TYR 105 HE2 0.17 0.04 -0.20 -0.04 6.85 6.83 1oejA1 ASP 106 H 0.20 0.79 0.43 -0.55 8.40 9.27 1oejA1 ASP 106 HA 0.24 0.09 0.91 -0.75 4.63 5.12 1oejA1 ASP 106 HB2 0.11 -0.00 0.17 -0.04 2.71 2.95 1oejA1 ASP 106 HB3 0.11 0.04 0.10 -0.04 2.70 2.92 1oejA1 TYR 107 H 0.33 0.11 0.20 -0.55 8.29 8.38 1oejA1 TYR 107 HA -0.64 0.14 0.76 -0.75 4.56 4.06 1oejA1 TYR 107 HB2 0.12 -0.06 0.18 -0.04 3.06 3.25 1oejA1 TYR 107 HB3 0.01 -0.01 0.19 -0.04 2.98 3.13 1oejA1 TYR 107 HD2 -0.79 0.03 0.02 -0.04 7.15 6.37 1oejA1 TYR 107 HE2 0.09 0.01 0.02 -0.04 6.85 6.92 1oejA1 ASP 108 H -0.63 0.91 0.43 -0.55 8.40 8.56 1oejA1 ASP 108 HA -0.30 0.15 0.88 -0.75 4.63 4.60 1oejA1 ASP 108 HB2 -0.08 -0.03 -0.17 -0.04 2.71 2.39 1oejA1 ASP 108 HB3 -0.19 0.01 -0.12 -0.04 2.70 2.37 1oejA1 GLY 109 H -2.17 0.03 0.06 -0.55 8.43 5.81 1oejA1 GLY 109 HA2 -0.53 -0.03 0.33 -0.51 4.01 3.28 1oejA1 GLY 109 HA3 -0.45 0.18 0.68 -0.51 4.01 3.91 1oejA1 TYR 110 H -0.65 0.23 0.24 -0.55 8.29 7.55 1oejA1 TYR 110 HA -0.22 0.24 1.10 -0.75 4.56 4.93 1oejA1 TYR 110 HB2 -0.62 0.09 0.01 -0.04 3.06 2.50 1oejA1 TYR 110 HB3 -0.57 -0.07 -0.12 -0.04 2.98 2.19 1oejA1 TYR 110 HD2 0.03 -0.06 -0.36 -0.04 7.15 6.71 1oejA1 TYR 110 HE2 0.04 -0.05 -0.17 -0.04 6.85 6.63 1oejA1 LYS 111 H -0.04 0.58 0.33 -0.55 8.42 8.74 1oejA1 LYS 111 HA -0.01 0.12 0.83 -0.75 4.32 4.52 1oejA1 LYS 111 HB2 -0.07 -0.03 0.01 -0.04 1.87 1.73 1oejA1 LYS 111 HB3 -0.05 0.07 -0.10 -0.04 1.79 1.66 1oejA1 LYS 111 HG2 -0.12 0.01 -0.27 -0.04 1.46 1.04 1oejA1 LYS 111 HG3 -0.09 -0.05 -0.08 -0.04 1.46 1.20 1oejA1 LYS 111 HD2 -0.07 -0.00 0.07 -0.04 1.69 1.65 1oejA1 LYS 111 HD3 -0.10 0.12 0.27 -0.04 1.68 1.92 1oejA1 LYS 111 HE2 -0.09 -0.04 0.00 -0.04 2.99 2.82 1oejA1 LYS 111 HE3 -0.12 -0.01 0.05 -0.04 2.99 2.87 1oejA1 ILE 112 H 0.06 0.15 0.14 -0.55 8.25 8.05 1oejA1 ILE 112 HA 0.07 0.22 0.86 -0.75 4.18 4.58 1oejA1 ILE 112 HB 0.06 -0.04 0.14 -0.04 1.89 2.01 1oejA1 ILE 112 HG12 0.15 0.05 -0.09 -0.04 1.49 1.56 1oejA1 ILE 112 HG13 0.24 -0.07 -0.04 -0.04 1.21 1.30 1oejA1 ILE 112 HG23 0.14 0.01 -0.12 -0.04 0.93 0.92 1oejA1 ILE 112 HD13 0.19 0.01 0.01 -0.04 0.88 1.04 1oejA1 LEU 113 H -0.04 0.71 0.37 -0.55 8.37 8.86 1oejA1 LEU 113 HA -0.12 0.15 0.95 -0.75 4.35 4.57 1oejA1 LEU 113 HB2 -0.24 -0.03 -0.03 -0.04 1.64 1.30 1oejA1 LEU 113 HB3 -0.18 0.05 -0.06 -0.04 1.64 1.40 1oejA1 LEU 113 HG -0.06 -0.06 -0.26 -0.04 1.64 1.22 1oejA1 LEU 113 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 1oejA1 LEU 113 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 1oejA1 THR 114 H -0.17 0.20 0.12 -0.55 8.28 7.87 1oejA1 THR 114 HA -0.35 0.26 0.99 -0.75 4.39 4.54 1oejA1 THR 114 HB -0.10 -0.06 0.11 -0.04 4.32 4.23 1oejA1 THR 114 HG23 -0.10 0.07 -0.06 -0.04 1.22 1.08 1oejA1 TYR 115 H -0.29 0.71 0.16 -0.55 8.29 8.31 1oejA1 TYR 115 HA -0.00 0.14 0.64 -0.75 4.56 4.58 1oejA1 TYR 115 HB2 -0.00 -0.06 0.04 -0.04 3.06 2.99 1oejA1 TYR 115 HB3 0.00 -0.08 0.11 -0.04 2.98 2.97 1oejA1 TYR 115 HD2 0.01 -0.01 -0.23 -0.04 7.15 6.88 1oejA1 TYR 115 HE2 0.02 0.08 -0.28 -0.04 6.85 6.64 1oejA1 LYS 116 H 0.13 0.15 0.15 -0.55 8.42 8.30 1oejA1 LYS 116 HA 0.04 0.14 0.33 -0.75 4.32 4.07 1oejA1 LYS 116 HB2 0.04 -0.04 0.13 -0.04 1.87 1.97 1oejA1 LYS 116 HB3 0.03 0.04 0.01 -0.04 1.79 1.82 1oejA1 LYS 116 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 1oejA1 LYS 116 HG3 0.05 0.01 0.07 -0.04 1.46 1.55 1oejA1 LYS 116 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1oejA1 LYS 116 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1oejA1 LYS 116 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1oejA1 LYS 116 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1oejA1 SER 117 H 0.07 0.04 -0.08 -0.55 8.46 7.95 1oejA1 SER 117 HA 0.02 0.08 0.50 -0.75 4.49 4.35 1oejA1 SER 117 HB2 0.03 0.08 0.06 -0.04 3.95 4.08 1oejA1 SER 117 HB3 0.04 -0.00 0.09 -0.04 3.93 4.01 1oejA1 GLY 118 H 0.05 0.41 -0.60 -0.55 8.43 7.75 1oejA1 GLY 118 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 1oejA1 GLY 118 HA3 -0.01 0.12 0.77 -0.51 4.01 4.38 1oejA1 LYS 119 H 0.08 -0.14 -0.26 -0.55 8.42 7.55 1oejA1 LYS 119 HA 0.03 0.24 0.54 -0.75 4.32 4.38 1oejA1 LYS 119 HB2 0.26 -0.19 0.03 -0.04 1.87 1.93 1oejA1 LYS 119 HB3 0.23 0.13 0.03 -0.04 1.79 2.13 1oejA1 LYS 119 HG2 0.07 -0.12 -0.05 -0.04 1.46 1.33 1oejA1 LYS 119 HG3 0.09 0.03 -0.02 -0.04 1.46 1.52 1oejA1 LYS 119 HD2 0.08 0.25 0.08 -0.04 1.69 2.06 1oejA1 LYS 119 HD3 0.04 -0.04 -0.10 -0.04 1.68 1.54 1oejA1 LYS 119 HE2 0.05 -0.06 -0.00 -0.04 2.99 2.94 1oejA1 LYS 119 HE3 0.05 0.11 0.02 -0.04 2.99 3.13 1oejA1 LYS 120 H -0.01 0.62 0.42 -0.55 8.42 8.89 1oejA1 LYS 120 HA -0.36 0.19 1.07 -0.75 4.32 4.46 1oejA1 LYS 120 HB2 -0.83 -0.03 0.01 -0.04 1.87 0.97 1oejA1 LYS 120 HB3 -0.46 -0.04 0.08 -0.04 1.79 1.33 1oejA1 LYS 120 HG2 -0.30 -0.04 -0.02 -0.04 1.46 1.06 1oejA1 LYS 120 HG3 -0.26 0.16 -0.29 -0.04 1.46 1.02 1oejA1 LYS 120 HD2 -0.31 -0.01 0.02 -0.04 1.69 1.36 1oejA1 LYS 120 HD3 -0.76 -0.03 0.03 -0.04 1.68 0.88 1oejA1 LYS 120 HE2 -0.50 -0.00 -0.09 -0.04 2.99 2.36 1oejA1 LYS 120 HE3 -0.24 -0.04 -0.05 -0.04 2.99 2.62 1oejA1 GLY 121 H -0.09 0.61 0.36 -0.55 8.43 8.77 1oejA1 GLY 121 HA2 0.32 0.12 0.52 -0.51 4.01 4.46 1oejA1 GLY 121 HA3 0.23 0.03 0.28 -0.51 4.01 4.04 1oejA1 VAL 122 H 0.09 0.23 0.15 -0.55 8.24 8.17 1oejA1 VAL 122 HA -0.01 0.26 1.04 -0.75 4.13 4.67 1oejA1 VAL 122 HB -0.03 0.04 0.05 -0.04 2.12 2.15 1oejA1 VAL 122 HG13 -0.55 0.00 -0.23 -0.04 0.97 0.15 1oejA1 VAL 122 HG23 -0.26 -0.01 -0.26 -0.04 0.95 0.38 1oejA1 ARG 123 H -0.05 0.64 0.32 -0.55 8.46 8.81 1oejA1 ARG 123 HA 0.11 0.27 0.83 -0.75 4.34 4.79 1oejA1 ARG 123 HB2 -0.06 -0.09 0.12 -0.04 1.90 1.83 1oejA1 ARG 123 HB3 -0.03 -0.01 -0.10 -0.04 1.80 1.62 1oejA1 ARG 123 HG2 -0.04 -0.04 -0.13 -0.04 1.67 1.41 1oejA1 ARG 123 HG3 -0.15 0.01 -0.09 -0.04 1.67 1.40 1oejA1 ARG 123 HD2 -0.31 -0.02 -0.17 -0.04 3.22 2.67 1oejA1 ARG 123 HD3 0.04 0.02 -0.18 -0.04 3.22 3.05 1oejA1 TYR 124 H 0.36 0.86 0.32 -0.55 8.29 9.28 1oejA1 TYR 124 HA 0.25 0.17 1.05 -0.75 4.56 5.28 1oejA1 TYR 124 HB2 0.32 0.00 0.15 -0.04 3.06 3.49 1oejA1 TYR 124 HB3 0.52 -0.04 -0.02 -0.04 2.98 3.40 1oejA1 TYR 124 HD2 0.41 0.03 -0.08 -0.04 7.15 7.47 1oejA1 TYR 124 HE2 0.11 0.11 -0.07 -0.04 6.85 6.95 1oejA1 LEU 125 H 0.01 0.76 0.29 -0.55 8.37 8.88 1oejA1 LEU 125 HA 0.13 0.24 0.88 -0.75 4.35 4.85 1oejA1 LEU 125 HB2 -0.15 0.10 -0.13 -0.04 1.64 1.42 1oejA1 LEU 125 HB3 -0.05 -0.01 -0.15 -0.04 1.64 1.40 1oejA1 LEU 125 HG -0.02 0.02 -0.12 -0.04 1.64 1.47 1oejA1 LEU 125 HD13 -0.04 -0.01 -0.35 -0.04 0.93 0.49 1oejA1 LEU 125 HD23 -0.11 -0.01 -0.17 -0.04 0.89 0.56 1oejA1 PHE 126 H 0.33 0.73 0.41 -0.55 8.34 9.25 1oejA1 PHE 126 HA 0.20 0.20 1.00 -0.75 4.62 5.26 1oejA1 PHE 126 HB2 0.10 -0.02 -0.05 -0.04 3.15 3.14 1oejA1 PHE 126 HB3 0.34 -0.02 -0.12 -0.04 3.06 3.22 1oejA1 PHE 126 HD2 0.25 0.08 -0.46 -0.04 7.28 7.11 1oejA1 PHE 126 HE2 0.16 -0.06 -0.17 -0.04 7.38 7.27 1oejA1 PHE 126 HZ 0.19 -0.04 -0.33 -0.04 7.32 7.10 1oejA1 GLU 127 H 0.36 0.64 0.33 -0.55 8.60 9.38 1oejA1 GLU 127 HA 0.23 0.32 1.05 -0.75 4.29 5.14 1oejA1 GLU 127 HB2 0.23 -0.03 -0.15 -0.04 2.09 2.10 1oejA1 GLU 127 HB3 0.12 -0.04 0.03 -0.04 1.99 2.06 1oejA1 GLU 127 HG2 -0.01 -0.06 -0.36 -0.04 2.34 1.86 1oejA1 GLU 127 HG3 -0.11 0.20 0.04 -0.04 2.34 2.42 1oejA1 CYS 128 H -0.09 0.74 0.27 -0.55 8.50 8.86 1oejA1 CYS 128 HA -0.36 0.03 0.85 -0.75 4.58 4.36 1oejA1 CYS 128 HB2 -0.94 0.02 -0.05 -0.04 2.97 1.96 1oejA1 CYS 128 HB3 -0.26 0.12 0.10 -0.04 2.97 2.89 1oejA1 LYS 129 H -0.11 0.19 0.16 -0.55 8.42 8.11 1oejA1 LYS 129 HA -0.08 0.23 0.73 -0.75 4.32 4.45 1oejA1 LYS 129 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 1oejA1 LYS 129 HB3 -0.02 0.00 0.15 -0.04 1.79 1.88 1oejA1 LYS 129 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.36 1oejA1 LYS 129 HG3 -0.02 -0.05 -0.37 -0.04 1.46 0.98 1oejA1 LYS 129 HD2 0.02 0.00 0.01 -0.04 1.69 1.67 1oejA1 LYS 129 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1oejA1 LYS 129 HE2 0.03 -0.00 -0.09 -0.04 2.99 2.89 1oejA1 LYS 129 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 1oejA1 ASP 130 H -0.12 0.03 -0.10 -0.55 8.40 7.66 1oejA1 ASP 130 HA -0.04 0.16 0.60 -0.75 4.63 4.59 1oejA1 ASP 130 HB2 -0.07 0.01 0.16 -0.04 2.71 2.78 1oejA1 ASP 130 HB3 -0.09 -0.00 0.21 -0.04 2.70 2.78 1oejA1 PRO 131 HA -0.04 0.15 0.33 -0.51 4.44 4.37 1oejA1 PRO 131 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 1oejA1 PRO 131 HB3 -0.02 0.05 0.12 -0.04 2.02 2.12 1oejA1 PRO 131 HG2 -0.02 -0.03 0.11 -0.04 2.03 2.05 1oejA1 PRO 131 HG3 -0.02 0.05 0.12 -0.04 2.03 2.14 1oejA1 PRO 131 HD2 -0.03 -0.01 0.30 -0.04 3.68 3.91 1oejA1 PRO 131 HD3 -0.03 0.40 0.38 -0.04 3.65 4.36 1oejA1 GLU 132 H -0.03 0.01 -0.20 -0.55 8.60 7.84 1oejA1 GLU 132 HA -0.02 0.14 0.56 -0.75 4.29 4.21 1oejA1 GLU 132 HB2 -0.01 -0.00 -0.08 -0.04 2.09 1.95 1oejA1 GLU 132 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1oejA1 GLU 132 HG2 -0.02 -0.08 0.06 -0.04 2.34 2.26 1oejA1 GLU 132 HG3 -0.01 0.00 0.01 -0.04 2.34 2.31 1oejA1 SER 133 H -0.04 0.25 -0.28 -0.55 8.46 7.85 1oejA1 SER 133 HA -0.01 -0.02 0.32 -0.75 4.49 4.02 1oejA1 SER 133 HB2 -0.05 -0.13 0.18 -0.04 3.95 3.91 1oejA1 SER 133 HB3 -0.07 0.17 0.05 -0.04 3.93 4.04 1oejA1 LYS 134 H 0.00 0.02 0.24 -0.55 8.42 8.13 1oejA1 LYS 134 HA -0.02 0.30 0.92 -0.75 4.32 4.77 1oejA1 LYS 134 HB2 0.00 -0.07 0.13 -0.04 1.87 1.90 1oejA1 LYS 134 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.85 1oejA1 LYS 134 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 1oejA1 LYS 134 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 1oejA1 LYS 134 HD2 -0.02 0.26 -0.59 -0.04 1.69 1.30 1oejA1 LYS 134 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 1oejA1 LYS 134 HE2 -0.02 -0.10 0.05 -0.04 2.99 2.89 1oejA1 LYS 134 HE3 -0.03 0.12 0.11 -0.04 2.99 3.16 1oejA1 ALA 135 H 0.02 -0.05 -0.06 -0.55 8.40 7.76 1oejA1 ALA 135 HA -0.04 0.05 0.35 -0.75 4.34 3.95 1oejA1 ALA 135 HB3 0.21 -0.01 -0.16 -0.04 1.41 1.40 1oejA1 PRO 136 HA -0.08 0.02 0.44 -0.51 4.44 4.30 1oejA1 PRO 136 HB2 -0.06 0.07 -0.09 -0.04 2.28 2.16 1oejA1 PRO 136 HB3 -0.09 -0.05 0.03 -0.04 2.02 1.87 1oejA1 PRO 136 HG2 -0.64 0.04 -0.01 -0.04 2.03 1.37 1oejA1 PRO 136 HG3 -0.33 0.04 -0.01 -0.04 2.03 1.70 1oejA1 PRO 136 HD2 -0.69 0.05 0.07 -0.04 3.68 3.08 1oejA1 PRO 136 HD3 -0.44 0.13 0.09 -0.04 3.65 3.39 1oejA1 LYS 137 H -0.10 0.09 0.16 -0.55 8.42 8.02 1oejA1 LYS 137 HA -0.22 0.10 0.44 -0.75 4.32 3.88 1oejA1 LYS 137 HB2 -0.22 0.03 0.19 -0.04 1.87 1.83 1oejA1 LYS 137 HB3 -0.43 -0.05 0.20 -0.04 1.79 1.46 1oejA1 LYS 137 HG2 -1.18 -0.09 -0.09 -0.04 1.46 0.06 1oejA1 LYS 137 HG3 -0.36 0.11 0.09 -0.04 1.46 1.26 1oejA1 LYS 137 HD2 -0.18 0.08 0.07 -0.04 1.69 1.63 1oejA1 LYS 137 HD3 -0.36 -0.04 -0.09 -0.04 1.68 1.15 1oejA1 LYS 137 HE2 -0.11 0.02 0.02 -0.04 2.99 2.88 1oejA1 LYS 137 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.92 1oejA1 TYR 138 H 0.03 0.56 0.06 -0.55 8.29 8.39 1oejA1 TYR 138 HA 0.15 0.28 1.03 -0.75 4.56 5.27 1oejA1 TYR 138 HB2 0.03 -0.10 -0.17 -0.04 3.06 2.78 1oejA1 TYR 138 HB3 0.04 0.05 -0.08 -0.04 2.98 2.95 1oejA1 TYR 138 HD2 0.03 -0.00 -0.33 -0.04 7.15 6.81 1oejA1 TYR 138 HE2 0.00 0.12 -0.41 -0.04 6.85 6.53 1oejA1 ILE 139 H 0.24 0.60 0.27 -0.55 8.25 8.80 1oejA1 ILE 139 HA 0.01 0.38 0.88 -0.75 4.18 4.70 1oejA1 ILE 139 HB -0.36 0.04 0.04 -0.04 1.89 1.57 1oejA1 ILE 139 HG12 -0.21 -0.02 -0.13 -0.04 1.49 1.08 1oejA1 ILE 139 HG13 -0.19 -0.03 -0.19 -0.04 1.21 0.77 1oejA1 ILE 139 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 1oejA1 ILE 139 HD13 -0.81 -0.01 -0.16 -0.04 0.88 -0.14 1oejA1 GLN 140 H -0.03 0.55 0.32 -0.55 8.47 8.77 1oejA1 GLN 140 HA 0.08 0.34 0.83 -0.75 4.36 4.86 1oejA1 GLN 140 HB2 0.15 -0.02 0.04 -0.04 2.15 2.28 1oejA1 GLN 140 HB3 0.05 -0.00 -0.10 -0.04 2.02 1.93 1oejA1 GLN 140 HG2 0.04 0.07 -0.22 -0.04 2.40 2.24 1oejA1 GLN 140 HG3 0.06 -0.06 -0.41 -0.04 2.39 1.93 1oejA1 GLN 140 HE21 -0.11 0.07 -0.12 -0.04 6.97 6.78 1oejA1 GLN 140 HE22 -0.06 -0.08 -0.11 -0.04 7.69 7.39 1oejA1 PHE 141 H 0.19 0.60 0.31 -0.55 8.34 8.89 1oejA1 PHE 141 HA -0.14 0.34 1.08 -0.75 4.62 5.14 1oejA1 PHE 141 HB2 -0.78 -0.07 0.12 -0.04 3.15 2.38 1oejA1 PHE 141 HB3 -0.90 0.03 -0.05 -0.04 3.06 2.09 1oejA1 PHE 141 HD2 -1.11 0.06 -0.10 -0.04 7.28 6.08 1oejA1 PHE 141 HE2 -1.49 -0.01 -0.17 -0.04 7.38 5.67 1oejA1 PHE 141 HZ -0.80 -0.03 -0.16 -0.04 7.32 6.29 1oejA1 SER 142 H 0.28 0.79 0.37 -0.55 8.46 9.36 1oejA1 SER 142 HA 0.28 0.19 0.90 -0.75 4.49 5.11 1oejA1 SER 142 HB2 0.38 -0.00 -0.12 -0.04 3.95 4.17 1oejA1 SER 142 HB3 0.40 0.02 0.13 -0.04 3.93 4.44 1oejA1 ASP 143 H 0.14 0.14 0.20 -0.55 8.40 8.34 1oejA1 ASP 143 HA -0.17 0.19 0.90 -0.75 4.63 4.80 1oejA1 ASP 143 HB2 -0.02 0.25 0.37 -0.04 2.71 3.26 1oejA1 ASP 143 HB3 0.27 -0.06 -0.10 -0.04 2.70 2.77 1oejA1 HIS 144 H -0.26 0.08 0.14 -0.55 8.41 7.82 1oejA1 HIS 144 HA 0.12 0.04 0.34 -0.75 4.63 4.37 1oejA1 HIS 144 HB2 0.04 0.08 0.17 -0.04 3.26 3.51 1oejA1 HIS 144 HB3 0.10 0.16 0.32 -0.04 3.20 3.74 1oejA1 HIS 144 HD2 0.13 0.07 0.05 -0.04 6.97 7.18 1oejA1 HIS 144 HE1 0.66 -0.00 -0.10 -0.04 7.75 8.27 1oejA1 ILE 145 H 0.08 0.01 -0.32 -0.55 8.25 7.46 1oejA1 ILE 145 HA -0.00 0.15 0.81 -0.75 4.18 4.38 1oejA1 ILE 145 HB -0.03 -0.07 -0.05 -0.04 1.89 1.71 1oejA1 ILE 145 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.35 1oejA1 ILE 145 HG13 0.04 0.17 -0.31 -0.04 1.21 1.07 1oejA1 ILE 145 HG23 -0.16 -0.03 -0.15 -0.04 0.93 0.55 1oejA1 ILE 145 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.68 1oejA1 ILE 146 H -0.08 0.14 0.08 -0.55 8.25 7.84 1oejA1 ILE 146 HA 0.01 0.21 0.81 -0.75 4.18 4.46 1oejA1 ILE 146 HB -0.47 -0.04 0.03 -0.04 1.89 1.37 1oejA1 ILE 146 HG12 -0.16 -0.02 -0.10 -0.04 1.49 1.17 1oejA1 ILE 146 HG13 -0.15 0.08 -0.34 -0.04 1.21 0.76 1oejA1 ILE 146 HG23 -0.70 0.01 -0.34 -0.04 0.93 -0.14 1oejA1 ILE 146 HD13 -0.22 -0.02 -0.22 -0.04 0.88 0.38 1oejA1 ALA 147 H -0.11 0.23 0.02 -0.55 8.40 8.01 1oejA1 ALA 147 HA -0.07 0.21 0.36 -0.75 4.34 4.09 1oejA1 ALA 147 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 1oejA1 PRO 148 HA -0.27 -0.06 0.33 -0.51 4.44 3.93 1oejA1 PRO 148 HB2 -0.10 0.01 0.09 -0.04 2.28 2.24 1oejA1 PRO 148 HB3 -0.15 -0.06 0.08 -0.04 2.02 1.85 1oejA1 PRO 148 HG2 -0.07 -0.01 0.08 -0.04 2.03 2.00 1oejA1 PRO 148 HG3 -0.11 0.09 0.16 -0.04 2.03 2.13 1oejA1 PRO 148 HD2 -0.06 0.06 0.16 -0.04 3.68 3.80 1oejA1 PRO 148 HD3 -0.07 0.31 0.08 -0.04 3.65 3.93 1oejA1 ARG 149 H -0.33 0.17 0.13 -0.55 8.46 7.87 1oejA1 ARG 149 HA -0.14 -0.02 0.46 -0.75 4.34 3.88 1oejA1 ARG 149 HB2 -0.11 0.11 0.09 -0.04 1.90 1.96 1oejA1 ARG 149 HB3 -0.17 0.03 -0.13 -0.04 1.80 1.49 1oejA1 ARG 149 HG2 -0.11 0.14 -0.37 -0.04 1.67 1.28 1oejA1 ARG 149 HG3 -0.08 -0.05 0.02 -0.04 1.67 1.52 1oejA1 ARG 149 HD2 -0.05 -0.07 -0.03 -0.04 3.22 3.03 1oejA1 ARG 149 HD3 -0.03 -0.00 -0.06 -0.04 3.22 3.08 1oejA1 LYS 150 H -0.13 0.09 0.14 -0.55 8.42 7.96 1oejA1 LYS 150 HA -0.26 0.05 0.64 -0.75 4.32 4.00 1oejA1 LYS 150 HB2 -0.05 0.00 0.16 -0.04 1.87 1.94 1oejA1 LYS 150 HB3 -0.04 0.15 0.08 -0.04 1.79 1.94 1oejA1 LYS 150 HG2 -0.09 -0.11 0.11 -0.04 1.46 1.32 1oejA1 LYS 150 HG3 -0.05 0.02 0.06 -0.04 1.46 1.45 1oejA1 LYS 150 HD2 -0.07 0.13 0.07 -0.04 1.69 1.78 1oejA1 LYS 150 HD3 -0.16 -0.09 0.05 -0.04 1.68 1.44 1oejA1 LYS 150 HE2 -0.09 -0.07 -0.03 -0.04 2.99 2.76 1oejA1 LYS 150 HE3 -0.06 0.00 0.00 -0.04 2.99 2.90 1oejA1 SER 151 H -0.35 0.61 0.37 -0.55 8.46 8.54 1oejA1 SER 151 HA -0.11 0.04 0.48 -0.75 4.49 4.15 1oejA1 SER 151 HB2 -0.73 -0.05 0.03 -0.04 3.95 3.16 1oejA1 SER 151 HB3 -0.09 0.03 0.04 -0.04 3.93 3.88 1oejA1 SER 152 H 0.07 0.14 0.24 -0.55 8.46 8.36 1oejA1 SER 152 HA 0.29 0.20 0.98 -0.75 4.49 5.20 1oejA1 SER 152 HB2 0.26 -0.05 0.12 -0.04 3.95 4.24 1oejA1 SER 152 HB3 0.17 0.05 0.05 -0.04 3.93 4.16 1oejA1 HIS 153 H -0.03 0.22 0.22 -0.55 8.41 8.27 1oejA1 HIS 153 HA -0.07 0.15 0.33 -0.75 4.63 4.29 1oejA1 HIS 153 HB2 -1.36 0.12 0.22 -0.04 3.26 2.21 1oejA1 HIS 153 HB3 -0.94 0.06 0.13 -0.04 3.20 2.42 1oejA1 HIS 153 HD2 -0.45 0.00 -0.24 -0.04 6.97 6.23 1oejA1 HIS 153 HE1 -0.20 0.05 -0.06 -0.04 7.75 7.50 1oejA1 PHE 154 H -0.60 0.47 0.32 -0.55 8.34 7.97 1oejA1 PHE 154 HA -0.32 0.19 0.86 -0.75 4.62 4.60 1oejA1 PHE 154 HB2 0.00 0.02 0.01 -0.04 3.15 3.13 1oejA1 PHE 154 HB3 0.01 0.00 -0.25 -0.04 3.06 2.79 1oejA1 PHE 154 HD2 -0.53 0.05 -0.45 -0.04 7.28 6.32 1oejA1 PHE 154 HE2 -1.81 0.02 -0.22 -0.04 7.38 5.34 1oejA1 PHE 154 HZ -0.65 -0.03 -0.18 -0.04 7.32 6.41 1oejA1 HIS 155 H 0.14 0.71 0.41 -0.55 8.41 9.13 1oejA1 HIS 155 HA 0.17 0.32 0.88 -0.75 4.63 5.25 1oejA1 HIS 155 HB2 0.13 -0.06 0.18 -0.04 3.26 3.46 1oejA1 HIS 155 HB3 0.08 0.08 0.04 -0.04 3.20 3.35 1oejA1 HIS 155 HD2 -0.05 0.04 -0.01 -0.04 6.97 6.91 1oejA1 HIS 155 HE1 0.47 -0.03 -0.10 -0.04 7.75 8.04 1oejA1 ILE 156 H 0.10 0.70 0.15 -0.55 8.25 8.65 1oejA1 ILE 156 HA -0.08 0.36 1.11 -0.75 4.18 4.82 1oejA1 ILE 156 HB 0.00 -0.04 -0.23 -0.04 1.89 1.58 1oejA1 ILE 156 HG12 -0.21 -0.01 -0.29 -0.04 1.49 0.94 1oejA1 ILE 156 HG13 -0.70 0.06 -0.07 -0.04 1.21 0.46 1oejA1 ILE 156 HG23 0.09 0.02 -0.11 -0.04 0.93 0.88 1oejA1 ILE 156 HD13 -0.49 -0.03 -0.16 -0.04 0.88 0.16 1oejA1 PHE 157 H 0.17 0.51 0.34 -0.55 8.34 8.81 1oejA1 PHE 157 HA 0.05 0.20 0.90 -0.75 4.62 5.01 1oejA1 PHE 157 HB2 0.01 -0.13 0.12 -0.04 3.15 3.11 1oejA1 PHE 157 HB3 0.04 -0.00 0.06 -0.04 3.06 3.11 1oejA1 PHE 157 HD2 0.08 0.03 -0.02 -0.04 7.28 7.33 1oejA1 PHE 157 HE2 0.21 -0.03 -0.22 -0.04 7.38 7.31 1oejA1 PHE 157 HZ 0.06 -0.02 -0.14 -0.04 7.32 7.18 1oejA1 MET 158 H 0.07 0.28 0.20 -0.55 8.47 8.47 1oejA1 MET 158 HA 0.01 0.31 1.11 -0.75 4.52 5.20 1oejA1 MET 158 HB2 -0.06 -0.02 0.06 -0.04 2.15 2.10 1oejA1 MET 158 HB3 -0.15 -0.02 0.01 -0.04 2.03 1.84 1oejA1 MET 158 HG2 -0.13 0.03 -0.17 -0.04 2.63 2.32 1oejA1 MET 158 HG3 -0.05 -0.03 -0.59 -0.04 2.56 1.85 1oejA1 MET 158 HE3 0.18 0.01 -0.13 -0.04 2.10 2.12 1oejA1 GLY 159 H 0.06 0.67 0.33 -0.55 8.43 8.95 1oejA1 GLY 159 HA2 0.03 0.12 0.48 -0.51 4.01 4.12 1oejA1 GLY 159 HA3 0.08 0.00 0.38 -0.51 4.01 3.96 1oejA1 ASN 160 H 0.07 0.16 0.20 -0.55 8.53 8.41 1oejA1 ASN 160 HA 0.02 0.13 0.96 -0.75 4.76 5.11 1oejA1 ASN 160 HB2 0.01 0.03 0.06 -0.04 2.88 2.95 1oejA1 ASN 160 HB3 -0.01 0.09 0.16 -0.04 2.79 3.00 1oejA1 ASN 160 HD21 -0.04 0.08 -0.11 -0.04 7.03 6.92 1oejA1 ASN 160 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 1oejA1 ASP 161 H 0.14 -0.04 0.02 -0.55 8.40 7.97 1oejA1 ASP 161 HA 0.11 0.27 0.80 -0.75 4.63 5.06 1oejA1 ASP 161 HB2 0.04 -0.05 0.15 -0.04 2.71 2.81 1oejA1 ASP 161 HB3 0.03 0.04 0.03 -0.04 2.70 2.77 1oejA1 SER 162 H -0.02 0.20 0.11 -0.55 8.46 8.20 1oejA1 SER 162 HA -0.46 0.24 0.46 -0.75 4.49 3.98 1oejA1 SER 162 HB2 -0.18 -0.03 0.11 -0.04 3.95 3.81 1oejA1 SER 162 HB3 -0.08 0.23 -0.13 -0.04 3.93 3.92 1oejA1 GLN 163 H -0.67 0.25 0.06 -0.55 8.47 7.56 1oejA1 GLN 163 HA -0.26 0.14 0.54 -0.75 4.36 4.02 1oejA1 GLN 163 HB2 -0.23 -0.00 0.04 -0.04 2.15 1.92 1oejA1 GLN 163 HB3 -0.16 0.07 -0.05 -0.04 2.02 1.83 1oejA1 GLN 163 HG2 -0.58 -0.04 -0.04 -0.04 2.40 1.69 1oejA1 GLN 163 HG3 -0.14 0.07 -0.05 -0.04 2.39 2.22 1oejA1 GLN 163 HE21 0.17 0.18 -0.01 -0.04 6.97 7.27 1oejA1 GLN 163 HE22 0.17 -0.02 -0.19 -0.04 7.69 7.61 1oejA1 GLN 164 H -0.17 0.10 -0.15 -0.55 8.47 7.71 1oejA1 GLN 164 HA -0.10 0.14 0.30 -0.75 4.36 3.95 1oejA1 GLN 164 HB2 -0.09 0.04 0.05 -0.04 2.15 2.10 1oejA1 GLN 164 HB3 -0.08 -0.03 -0.00 -0.04 2.02 1.87 1oejA1 GLN 164 HG2 -0.05 0.03 -0.07 -0.04 2.40 2.27 1oejA1 GLN 164 HG3 -0.05 0.01 -0.22 -0.04 2.39 2.09 1oejA1 GLN 164 HE21 -0.05 0.06 -0.06 -0.04 6.97 6.88 1oejA1 GLN 164 HE22 -0.04 -0.00 -0.06 -0.04 7.69 7.54 1oejA1 SER 165 H -0.09 0.01 -0.35 -0.55 8.46 7.49 1oejA1 SER 165 HA -0.03 0.09 0.35 -0.75 4.49 4.14 1oejA1 SER 165 HB2 -0.04 -0.12 0.08 -0.04 3.95 3.83 1oejA1 SER 165 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.88 1oejA1 LEU 166 H -0.06 0.23 -0.42 -0.55 8.37 7.57 1oejA1 LEU 166 HA 0.03 0.06 0.45 -0.75 4.35 4.13 1oejA1 LEU 166 HB2 -0.05 0.12 -0.00 -0.04 1.64 1.66 1oejA1 LEU 166 HB3 0.01 0.02 -0.11 -0.04 1.64 1.51 1oejA1 LEU 166 HG 0.03 0.02 -0.11 -0.04 1.64 1.54 1oejA1 LEU 166 HD13 0.12 0.01 -0.39 -0.04 0.93 0.63 1oejA1 LEU 166 HD23 0.11 -0.02 -0.34 -0.04 0.89 0.60 1oejA1 LEU 167 H -0.10 0.35 -0.15 -0.55 8.37 7.92 1oejA1 LEU 167 HA -0.19 0.07 0.47 -0.75 4.35 3.95 1oejA1 LEU 167 HB2 -0.08 0.05 0.09 -0.04 1.64 1.66 1oejA1 LEU 167 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.46 1oejA1 LEU 167 HG -0.11 0.17 -0.08 -0.04 1.64 1.58 1oejA1 LEU 167 HD13 -0.09 -0.04 -0.11 -0.04 0.93 0.65 1oejA1 LEU 167 HD23 -0.12 -0.00 -0.11 -0.04 0.89 0.62 1oejA1 ASN 168 H -0.05 0.45 -0.21 -0.55 8.53 8.17 1oejA1 ASN 168 HA -0.01 0.04 0.42 -0.75 4.76 4.45 1oejA1 ASN 168 HB2 -0.01 0.10 0.07 -0.04 2.88 3.00 1oejA1 ASN 168 HB3 0.00 -0.07 0.05 -0.04 2.79 2.73 1oejA1 ASN 168 HD21 -0.03 -0.08 -0.11 -0.04 7.03 6.78 1oejA1 ASN 168 HD22 -0.02 -0.04 -0.06 -0.04 7.74 7.58 1oejA1 GLU 169 H -0.01 0.18 -0.61 -0.55 8.60 7.61 1oejA1 GLU 169 HA 0.09 -0.11 0.50 -0.75 4.29 4.01 1oejA1 GLU 169 HB2 0.11 -0.04 0.12 -0.04 2.09 2.24 1oejA1 GLU 169 HB3 0.18 0.23 0.16 -0.04 1.99 2.52 1oejA1 GLU 169 HG2 0.30 0.05 0.08 -0.04 2.34 2.73 1oejA1 GLU 169 HG3 0.41 0.06 -0.16 -0.04 2.34 2.61 1oejA1 MET 170 H 0.15 -0.11 0.26 -0.55 8.47 8.23 1oejA1 MET 170 HA 0.30 0.26 0.84 -0.75 4.52 5.16 1oejA1 MET 170 HB2 0.12 -0.05 0.01 -0.04 2.15 2.19 1oejA1 MET 170 HB3 0.14 -0.04 0.06 -0.04 2.03 2.15 1oejA1 MET 170 HG2 0.09 0.16 -0.70 -0.04 2.63 2.14 1oejA1 MET 170 HG3 0.09 -0.07 -0.10 -0.04 2.56 2.44 1oejA1 MET 170 HE3 0.12 -0.03 -0.03 -0.04 2.10 2.12 1oejA1 GLU 171 H 0.13 -0.10 0.16 -0.55 8.60 8.25 1oejA1 GLU 171 HA 0.18 0.37 1.20 -0.75 4.29 5.28 1oejA1 GLU 171 HB2 -0.08 0.03 0.09 -0.04 2.09 2.09 1oejA1 GLU 171 HB3 0.04 -0.05 -0.07 -0.04 1.99 1.87 1oejA1 GLU 171 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 1oejA1 GLU 171 HG3 -0.14 0.08 -0.15 -0.04 2.34 2.08 1oejA1 ASN 172 H -0.07 -0.01 0.04 -0.55 8.53 7.94 1oejA1 ASN 172 HA -0.82 0.33 0.93 -0.75 4.76 4.45 1oejA1 ASN 172 HB2 -0.23 -0.05 0.01 -0.04 2.88 2.57 1oejA1 ASN 172 HB3 -0.12 -0.13 0.17 -0.04 2.79 2.67 1oejA1 ASN 172 HD21 -0.25 0.39 0.06 -0.04 7.03 7.19 1oejA1 ASN 172 HD22 -0.40 0.44 0.18 -0.04 7.74 7.93 1oejA1 TRP 173 H -0.73 0.78 0.16 -0.55 7.97 7.63 1oejA1 TRP 173 HA -0.52 0.14 0.76 -0.75 4.62 4.24 1oejA1 TRP 173 HB2 -0.13 -0.06 0.09 -0.04 3.23 3.09 1oejA1 TRP 173 HB3 -0.62 0.00 -0.11 -0.04 3.23 2.46 1oejA1 TRP 173 HD1 0.14 -0.02 -0.67 -0.04 7.22 6.63 1oejA1 TRP 173 HE1 -0.13 0.46 -0.14 -0.04 10.20 10.35 1oejA1 TRP 173 HE3 0.16 0.00 -0.07 -0.04 7.59 7.64 1oejA1 TRP 173 HZ2 -1.14 -0.01 -0.03 -0.04 7.44 6.22 1oejA1 TRP 173 HZ3 -0.01 -0.05 -0.07 -0.04 7.13 6.96 1oejA1 TRP 173 HH2 -1.01 -0.06 -0.09 -0.04 7.19 5.99 1oejA1 PRO 174 HA 0.04 0.06 0.47 -0.51 4.44 4.49 1oejA1 PRO 174 HB2 0.29 -0.03 0.08 -0.04 2.28 2.58 1oejA1 PRO 174 HB3 0.15 -0.05 0.06 -0.04 2.02 2.14 1oejA1 PRO 174 HG2 0.02 -0.10 0.11 -0.04 2.03 2.02 1oejA1 PRO 174 HG3 -0.06 0.25 0.04 -0.04 2.03 2.22 1oejA1 PRO 174 HD2 -0.09 0.30 0.25 -0.04 3.68 4.10 1oejA1 PRO 174 HD3 -0.13 0.07 -0.09 -0.04 3.65 3.46 1oejA1 THR 175 H -0.22 0.09 0.32 -0.55 8.28 7.91 1oejA1 THR 175 HA 0.04 0.34 0.96 -0.75 4.39 4.98 1oejA1 THR 175 HB -0.16 -0.17 0.13 -0.04 4.32 4.08 1oejA1 THR 175 HG23 0.12 -0.00 -0.17 -0.04 1.22 1.13 1oejA1 TYR 176 H -0.33 0.69 0.38 -0.55 8.29 8.48 1oejA1 TYR 176 HA -0.04 0.34 0.87 -0.75 4.56 4.96 1oejA1 TYR 176 HB2 -1.87 0.00 0.01 -0.04 3.06 1.16 1oejA1 TYR 176 HB3 -0.30 -0.03 -0.19 -0.04 2.98 2.42 1oejA1 TYR 176 HD2 -0.11 0.08 -0.44 -0.04 7.15 6.64 1oejA1 TYR 176 HE2 0.06 0.04 -0.35 -0.04 6.85 6.56 1oejA1 TYR 177 H 0.30 0.57 0.32 -0.55 8.29 8.92 1oejA1 TYR 177 HA 0.39 0.25 0.90 -0.75 4.56 5.35 1oejA1 TYR 177 HB2 0.03 -0.03 0.08 -0.04 3.06 3.09 1oejA1 TYR 177 HB3 0.08 0.05 0.11 -0.04 2.98 3.18 1oejA1 TYR 177 HD2 0.00 -0.02 -0.09 -0.04 7.15 7.00 1oejA1 TYR 177 HE2 -0.10 -0.01 -0.08 -0.04 6.85 6.61 1oejA1 PRO 178 HA -0.44 0.14 0.52 -0.51 4.44 4.14 1oejA1 PRO 178 HB2 -0.05 -0.14 0.14 -0.04 2.28 2.18 1oejA1 PRO 178 HB3 -0.28 0.03 0.17 -0.04 2.02 1.89 1oejA1 PRO 178 HG2 0.04 0.03 0.16 -0.04 2.03 2.22 1oejA1 PRO 178 HG3 -0.21 0.13 0.11 -0.04 2.03 2.02 1oejA1 PRO 178 HD2 0.30 0.02 0.26 -0.04 3.68 4.22 1oejA1 PRO 178 HD3 0.38 0.46 0.34 -0.04 3.65 4.79 1oejA1 TYR 179 H -0.03 0.81 0.56 -0.55 8.29 9.08 1oejA1 TYR 179 HA 0.01 0.05 0.42 -0.75 4.56 4.29 1oejA1 TYR 179 HB2 -0.04 -0.05 -0.29 -0.04 3.06 2.65 1oejA1 TYR 179 HB3 -0.09 -0.03 0.02 -0.04 2.98 2.83 1oejA1 TYR 179 HD2 -0.02 0.00 -0.12 -0.04 7.15 6.98 1oejA1 TYR 179 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1oejA1 GLN 180 H -0.03 0.04 -0.25 -0.55 8.47 7.69 1oejA1 GLN 180 HA -0.10 0.06 0.32 -0.75 4.36 3.88 1oejA1 GLN 180 HB2 -0.04 -0.01 0.05 -0.04 2.15 2.10 1oejA1 GLN 180 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 1oejA1 GLN 180 HG2 -0.07 0.01 -0.05 -0.04 2.40 2.26 1oejA1 GLN 180 HG3 -0.06 0.02 -0.03 -0.04 2.39 2.28 1oejA1 GLN 180 HE21 -0.18 -0.00 0.07 -0.04 6.97 6.82 1oejA1 GLN 180 HE22 -0.10 0.03 0.03 -0.04 7.69 7.61 1oejA1 LEU 181 H -0.05 0.37 -0.33 -0.55 8.37 7.82 1oejA1 LEU 181 HA -0.05 -0.05 0.50 -0.75 4.35 4.00 1oejA1 LEU 181 HB2 -0.01 0.18 0.06 -0.04 1.64 1.82 1oejA1 LEU 181 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.46 1oejA1 LEU 181 HG 0.04 -0.00 0.08 -0.04 1.64 1.72 1oejA1 LEU 181 HD13 0.14 0.00 -0.03 -0.04 0.93 1.00 1oejA1 LEU 181 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.82 1oejA1 SER 182 H -0.07 0.06 0.21 -0.55 8.46 8.11 1oejA1 SER 182 HA -0.10 0.20 0.62 -0.75 4.49 4.46 1oejA1 SER 182 HB2 -0.07 -0.00 0.20 -0.04 3.95 4.04 1oejA1 SER 182 HB3 -0.06 0.13 0.19 -0.04 3.93 4.15 1oejA1 SER 183 H -0.09 0.17 0.19 -0.55 8.46 8.19 1oejA1 SER 183 HA -0.11 0.17 0.56 -0.75 4.49 4.35 1oejA1 SER 183 HB2 -0.09 0.05 0.11 -0.04 3.95 3.98 1oejA1 SER 183 HB3 -0.08 0.04 0.18 -0.04 3.93 4.03 1oejA1 GLU 184 H -0.07 0.09 -0.03 -0.55 8.60 8.05 1oejA1 GLU 184 HA -0.08 0.13 0.50 -0.75 4.29 4.08 1oejA1 GLU 184 HB2 -0.06 -0.06 0.09 -0.04 2.09 2.01 1oejA1 GLU 184 HB3 -0.05 0.07 -0.05 -0.04 1.99 1.91 1oejA1 GLU 184 HG2 -0.04 0.05 0.03 -0.04 2.34 2.34 1oejA1 GLU 184 HG3 -0.05 0.05 0.06 -0.04 2.34 2.36 1oejA1 GLU 185 H -0.07 0.04 -0.39 -0.55 8.60 7.63 1oejA1 GLU 185 HA -0.06 0.08 0.44 -0.75 4.29 4.00 1oejA1 GLU 185 HB2 -0.05 0.10 0.06 -0.04 2.09 2.16 1oejA1 GLU 185 HB3 -0.03 0.00 0.02 -0.04 1.99 1.94 1oejA1 GLU 185 HG2 -0.04 0.05 0.02 -0.04 2.34 2.34 1oejA1 GLU 185 HG3 -0.05 -0.12 0.05 -0.04 2.34 2.18 1oejA1 VAL 186 H -0.13 0.47 -0.19 -0.55 8.24 7.84 1oejA1 VAL 186 HA -0.35 0.07 0.50 -0.75 4.13 3.59 1oejA1 VAL 186 HB -0.23 0.08 0.15 -0.04 2.12 2.08 1oejA1 VAL 186 HG13 -0.68 -0.01 -0.09 -0.04 0.97 0.15 1oejA1 VAL 186 HG23 -0.17 0.07 -0.01 -0.04 0.95 0.80 1oejA1 VAL 187 H -0.16 0.45 -0.19 -0.55 8.24 7.80 1oejA1 VAL 187 HA -0.18 0.01 0.30 -0.75 4.13 3.51 1oejA1 VAL 187 HB -0.10 0.08 0.17 -0.04 2.12 2.23 1oejA1 VAL 187 HG13 -0.11 -0.02 -0.09 -0.04 0.97 0.71 1oejA1 VAL 187 HG23 -0.14 0.05 0.03 -0.04 0.95 0.85 1oejA1 GLU 188 H -0.09 0.47 -0.16 -0.55 8.60 8.27 1oejA1 GLU 188 HA -0.05 0.02 0.38 -0.75 4.29 3.88 1oejA1 GLU 188 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.08 1oejA1 GLU 188 HB3 -0.04 0.04 0.10 -0.04 1.99 2.04 1oejA1 GLU 188 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.22 1oejA1 GLU 188 HG3 -0.03 0.02 -0.11 -0.04 2.34 2.18 1oejA1 GLU 189 H -0.08 0.55 -0.25 -0.55 8.60 8.28 1oejA1 GLU 189 HA 0.04 -0.03 0.42 -0.75 4.29 3.96 1oejA1 GLU 189 HB2 -0.07 0.11 0.24 -0.04 2.09 2.33 1oejA1 GLU 189 HB3 0.27 -0.02 0.02 -0.04 1.99 2.22 1oejA1 GLU 189 HG2 0.06 0.04 0.03 -0.04 2.34 2.43 1oejA1 GLU 189 HG3 0.25 0.00 0.04 -0.04 2.34 2.59 1oejA1 MET 190 H -0.13 0.63 -0.09 -0.55 8.47 8.34 1oejA1 MET 190 HA 0.02 0.03 0.24 -0.75 4.52 4.06 1oejA1 MET 190 HB2 -0.14 0.08 0.13 -0.04 2.15 2.18 1oejA1 MET 190 HB3 -0.09 -0.06 -0.04 -0.04 2.03 1.80 1oejA1 MET 190 HG2 -0.08 -0.01 -0.03 -0.04 2.63 2.47 1oejA1 MET 190 HG3 -0.36 0.16 -0.02 -0.04 2.56 2.31 1oejA1 MET 190 HE3 -0.27 -0.01 -0.08 -0.04 2.10 1.70 1oejA1 MET 191 H -0.05 0.51 -0.25 -0.55 8.47 8.13 1oejA1 MET 191 HA -0.02 -0.03 0.40 -0.75 4.52 4.12 1oejA1 MET 191 HB2 -0.05 0.11 0.13 -0.04 2.15 2.31 1oejA1 MET 191 HB3 -0.02 0.02 -0.02 -0.04 2.03 1.96 1oejA1 MET 191 HG2 -0.02 -0.08 -0.01 -0.04 2.63 2.47 1oejA1 MET 191 HG3 -0.01 0.01 0.08 -0.04 2.56 2.59 1oejA1 MET 191 HE3 -0.02 0.02 -0.04 -0.04 2.10 2.02 1oejA1 SER 192 H 0.02 0.37 -0.58 -0.55 8.46 7.72 1oejA1 SER 192 HA 0.02 0.13 0.83 -0.75 4.49 4.72 1oejA1 SER 192 HB2 -0.02 0.08 0.20 -0.04 3.95 4.17 1oejA1 SER 192 HB3 -0.03 -0.08 0.10 -0.04 3.93 3.89 1oejA1 HIS 193 H -0.02 0.09 0.08 -0.55 8.41 8.02 1oejA1 HIS 193 HA 0.05 -0.03 0.18 -0.75 4.63 4.07 1oejA1 HIS 193 HB2 0.07 0.15 -0.08 -0.04 3.26 3.35 1oejA1 HIS 193 HB3 0.06 0.04 0.03 -0.04 3.20 3.28 1oejA1 HIS 193 HD2 0.08 0.01 0.03 -0.04 6.97 7.04 1oejA1 HIS 193 HE1 0.18 -0.02 0.00 -0.04 7.75 7.87