============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 6 0.840 -15.112 3.814 4.326 -99.200 -91.000 TRP 12 1.040 -2.684 -8.065 12.279 -99.200 -91.000 TRP6 12 1.020 -1.108 -8.144 10.528 -99.200 -91.000 TYR 28 0.840 -19.416 -6.234 8.593 -99.200 -91.000 PHE 35 1.000 -2.834 -0.388 3.805 -99.200 -91.000 HIS 40 0.900 -2.716 4.527 2.582 -99.200 -91.000 HIS 45 0.900 -9.443 6.202 4.904 -99.200 -91.000 PHE 51 1.000 -4.152 10.383 13.949 -99.200 -91.000 TYR 63 0.840 -14.531 11.307 11.551 -99.200 -91.000 PHE 65 1.000 -9.567 8.079 14.315 -99.200 -91.000 TYR 73 0.840 -20.641 3.360 16.932 -99.200 -91.000 TRP 97 1.040 -8.087 -10.613 31.510 -99.200 -91.000 TRP6 97 1.020 -6.409 -12.246 31.270 -99.200 -91.000 TYR 105 0.840 -2.804 -14.066 21.474 -99.200 -91.000 PHE 114 1.000 6.623 -5.938 8.738 -99.200 -91.000 TYR 145 0.840 -3.651 -14.551 26.875 -99.200 -91.000 TYR 154 0.840 -16.621 -17.914 26.648 -99.200 -91.000 PHE 159 1.000 -17.676 -11.782 31.967 -99.200 -91.000 HIS 167 0.900 -7.223 -12.269 23.134 -99.200 -91.000 PHE 175 1.000 -4.312 -21.476 14.436 -99.200 -91.000 TYR 179 0.840 7.293 -19.437 13.037 -99.200 -91.000 TYR 186 0.840 1.933 -22.696 26.069 -99.200 -91.000 HIS 188 0.900 -6.777 -26.189 30.796 -99.200 -91.000 TRP 192 1.040 -10.191 -18.312 24.694 -99.200 -91.000 TRP6 192 1.020 -8.424 -17.575 23.340 -99.200 -91.000 TRP 193 1.040 -8.147 -20.570 17.437 -99.200 -91.000 TRP6 193 1.020 -8.633 -18.297 16.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1byeA1 ALA 1 HA 0.01 -0.07 0.21 -0.75 4.34 3.74 1byeA1 ALA 1 HB3 0.00 -0.02 0.02 -0.04 1.41 1.37 1byeA1 PRO 2 HA 0.02 0.11 0.03 -0.51 4.44 4.09 1byeA1 PRO 2 HB2 -0.01 0.00 -0.11 -0.04 2.28 2.12 1byeA1 PRO 2 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 1byeA1 PRO 2 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 1byeA1 PRO 2 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.03 1byeA1 PRO 2 HD2 0.02 0.05 0.09 -0.04 3.68 3.80 1byeA1 PRO 2 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 1byeA1 MET 3 H 0.06 1.24 0.50 -0.55 8.47 9.72 1byeA1 MET 3 HA 0.08 0.25 0.94 -0.75 4.52 5.03 1byeA1 MET 3 HB2 0.13 -0.01 -0.04 -0.04 2.15 2.20 1byeA1 MET 3 HB3 0.14 -0.11 -0.14 -0.04 2.03 1.87 1byeA1 MET 3 HG2 0.16 -0.03 -0.12 -0.04 2.63 2.60 1byeA1 MET 3 HG3 0.12 0.07 0.01 -0.04 2.56 2.72 1byeA1 MET 3 HE3 0.11 -0.03 -0.15 -0.04 2.10 1.99 1byeA1 LYS 4 H 0.07 0.75 0.41 -0.55 8.42 9.10 1byeA1 LYS 4 HA -0.07 0.27 1.13 -0.75 4.32 4.91 1byeA1 LYS 4 HB2 0.05 0.14 0.34 -0.04 1.87 2.36 1byeA1 LYS 4 HB3 -0.20 -0.09 0.19 -0.04 1.79 1.65 1byeA1 LYS 4 HG2 -0.19 -0.05 0.01 -0.04 1.46 1.19 1byeA1 LYS 4 HG3 -0.05 0.03 -0.07 -0.04 1.46 1.34 1byeA1 LYS 4 HD2 0.08 0.04 0.04 -0.04 1.69 1.82 1byeA1 LYS 4 HD3 0.11 -0.05 -0.00 -0.04 1.68 1.70 1byeA1 LYS 4 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.94 1byeA1 LYS 4 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1byeA1 LEU 5 H 0.02 0.64 0.19 -0.55 8.37 8.68 1byeA1 LEU 5 HA 0.05 0.10 0.94 -0.75 4.35 4.68 1byeA1 LEU 5 HB2 0.09 -0.07 -0.07 -0.04 1.64 1.55 1byeA1 LEU 5 HB3 0.14 0.01 0.07 -0.04 1.64 1.82 1byeA1 LEU 5 HG 0.06 0.15 -0.27 -0.04 1.64 1.53 1byeA1 LEU 5 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.81 1byeA1 LEU 5 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1byeA1 TYR 6 H 0.20 0.46 0.15 -0.55 8.29 8.55 1byeA1 TYR 6 HA 0.07 0.44 0.65 -0.75 4.56 4.97 1byeA1 TYR 6 HB2 0.14 -0.13 0.17 -0.04 3.06 3.21 1byeA1 TYR 6 HB3 0.23 -0.10 0.02 -0.04 2.98 3.09 1byeA1 TYR 6 HD2 0.06 0.25 0.05 -0.04 7.15 7.47 1byeA1 TYR 6 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 1byeA1 GLY 7 H 0.12 0.24 0.16 -0.55 8.43 8.40 1byeA1 GLY 7 HA2 -0.05 -0.14 0.44 -0.51 4.01 3.75 1byeA1 GLY 7 HA3 0.04 0.14 0.79 -0.51 4.01 4.47 1byeA1 ALA 8 H -0.28 -0.02 0.23 -0.55 8.40 7.79 1byeA1 ALA 8 HA -0.07 0.15 0.42 -0.75 4.34 4.09 1byeA1 ALA 8 HB3 -0.18 0.02 0.25 -0.04 1.41 1.46 1byeA1 VAL 9 H 0.00 0.22 0.18 -0.55 8.24 8.09 1byeA1 VAL 9 HA 0.06 0.07 0.61 -0.75 4.13 4.11 1byeA1 VAL 9 HB 0.04 -0.00 0.12 -0.04 2.12 2.24 1byeA1 VAL 9 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 1byeA1 VAL 9 HG23 0.07 0.07 -0.00 -0.04 0.95 1.05 1byeA1 MET 10 H 0.03 -0.13 -0.14 -0.55 8.47 7.68 1byeA1 MET 10 HA 0.14 0.26 0.67 -0.75 4.52 4.83 1byeA1 MET 10 HB2 0.13 0.07 0.02 -0.04 2.15 2.33 1byeA1 MET 10 HB3 0.06 0.01 0.06 -0.04 2.03 2.13 1byeA1 MET 10 HG2 0.05 -0.23 -0.05 -0.04 2.63 2.35 1byeA1 MET 10 HG3 0.14 0.02 -0.58 -0.04 2.56 2.09 1byeA1 MET 10 HE3 0.16 -0.03 0.04 -0.04 2.10 2.22 1byeA1 SER 11 H 0.04 -0.07 -0.20 -0.55 8.46 7.68 1byeA1 SER 11 HA -0.18 0.13 0.55 -0.75 4.49 4.23 1byeA1 SER 11 HB2 0.03 0.06 0.12 -0.04 3.95 4.12 1byeA1 SER 11 HB3 -0.01 0.20 0.08 -0.04 3.93 4.17 1byeA1 TRP 12 H -0.63 0.01 0.12 -0.55 7.97 6.92 1byeA1 TRP 12 HA 0.08 0.42 0.76 -0.75 4.62 5.14 1byeA1 TRP 12 HB2 0.10 -0.05 -0.07 -0.04 3.23 3.16 1byeA1 TRP 12 HB3 0.09 0.18 -0.06 -0.04 3.23 3.40 1byeA1 TRP 12 HD1 0.09 -0.02 -0.22 -0.04 7.22 7.02 1byeA1 TRP 12 HE1 0.07 0.00 -0.08 -0.04 10.20 10.16 1byeA1 TRP 12 HE3 0.08 0.24 -0.15 -0.04 7.59 7.72 1byeA1 TRP 12 HZ2 0.11 -0.01 -0.05 -0.04 7.44 7.45 1byeA1 TRP 12 HZ3 0.05 0.08 -0.05 -0.04 7.13 7.16 1byeA1 TRP 12 HH2 0.09 -0.02 -0.10 -0.04 7.19 7.13 1byeA1 ASN 13 H -0.33 -0.10 0.10 -0.55 8.53 7.65 1byeA1 ASN 13 HA 0.06 0.16 0.56 -0.75 4.76 4.79 1byeA1 ASN 13 HB2 -0.13 -0.03 0.16 -0.04 2.88 2.84 1byeA1 ASN 13 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 1byeA1 ASN 13 HD21 -0.05 0.05 0.05 -0.04 7.03 7.04 1byeA1 ASN 13 HD22 -0.07 0.10 0.08 -0.04 7.74 7.81 1byeA1 LEU 14 H 0.01 -0.01 -0.28 -0.55 8.37 7.54 1byeA1 LEU 14 HA 0.06 0.02 0.08 -0.75 4.35 3.76 1byeA1 LEU 14 HB2 0.04 -0.08 -0.02 -0.04 1.64 1.55 1byeA1 LEU 14 HB3 0.04 0.03 -0.02 -0.04 1.64 1.64 1byeA1 LEU 14 HG 0.05 -0.17 -0.19 -0.04 1.64 1.29 1byeA1 LEU 14 HD13 0.05 -0.02 -0.24 -0.04 0.93 0.69 1byeA1 LEU 14 HD23 0.06 0.08 -0.22 -0.04 0.89 0.77 1byeA1 THR 15 H 0.12 0.18 -0.60 -0.55 8.28 7.43 1byeA1 THR 15 HA 0.08 0.13 0.40 -0.75 4.39 4.24 1byeA1 THR 15 HB 0.14 0.04 0.04 -0.04 4.32 4.49 1byeA1 THR 15 HG23 0.12 0.03 0.02 -0.04 1.22 1.35 1byeA1 ARG 16 H 0.11 0.28 -1.08 -0.55 8.46 7.22 1byeA1 ARG 16 HA 0.12 0.21 0.79 -0.75 4.34 4.70 1byeA1 ARG 16 HB2 0.17 -0.02 0.09 -0.04 1.90 2.10 1byeA1 ARG 16 HB3 0.17 0.09 0.10 -0.04 1.80 2.12 1byeA1 ARG 16 HG2 0.11 -0.11 -0.12 -0.04 1.67 1.51 1byeA1 ARG 16 HG3 0.10 -0.05 -0.36 -0.04 1.67 1.33 1byeA1 ARG 16 HD2 0.13 -0.12 -0.05 -0.04 3.22 3.14 1byeA1 ARG 16 HD3 0.14 -0.10 0.08 -0.04 3.22 3.30 1byeA1 CYS 17 H 0.06 0.28 0.03 -0.55 8.50 8.32 1byeA1 CYS 17 HA 0.02 0.02 0.57 -0.75 4.58 4.43 1byeA1 CYS 17 HB2 0.02 0.22 0.15 -0.04 2.97 3.31 1byeA1 CYS 17 HB3 -0.01 -0.00 -0.04 -0.04 2.97 2.87 1byeA1 ALA 18 H -0.03 0.55 -0.23 -0.55 8.40 8.14 1byeA1 ALA 18 HA -0.44 -0.05 0.12 -0.75 4.34 3.21 1byeA1 ALA 18 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1byeA1 THR 19 H -0.06 0.24 -0.08 -0.55 8.28 7.84 1byeA1 THR 19 HA -0.01 0.05 -0.07 -0.75 4.39 3.60 1byeA1 THR 19 HB 0.04 0.15 0.32 -0.04 4.32 4.78 1byeA1 THR 19 HG23 0.06 -0.03 -0.28 -0.04 1.22 0.93 1byeA1 ALA 20 H -0.03 0.37 0.26 -0.55 8.40 8.45 1byeA1 ALA 20 HA -0.00 0.11 0.84 -0.75 4.34 4.54 1byeA1 ALA 20 HB3 0.02 0.03 0.17 -0.04 1.41 1.59 1byeA1 LEU 21 H -0.08 0.22 0.10 -0.55 8.37 8.07 1byeA1 LEU 21 HA -0.04 0.04 0.48 -0.75 4.35 4.08 1byeA1 LEU 21 HB2 -0.53 -0.05 -0.04 -0.04 1.64 0.98 1byeA1 LEU 21 HB3 -0.49 0.05 -0.18 -0.04 1.64 0.98 1byeA1 LEU 21 HG -0.15 0.09 -0.04 -0.04 1.64 1.50 1byeA1 LEU 21 HD13 -0.23 -0.00 -0.22 -0.04 0.93 0.44 1byeA1 LEU 21 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1byeA1 GLU 22 H -0.07 0.07 -0.40 -0.55 8.60 7.66 1byeA1 GLU 22 HA 0.09 0.12 0.32 -0.75 4.29 4.07 1byeA1 GLU 22 HB2 0.01 0.07 0.05 -0.04 2.09 2.18 1byeA1 GLU 22 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.94 1byeA1 GLU 22 HG2 0.04 -0.13 -0.17 -0.04 2.34 2.04 1byeA1 GLU 22 HG3 0.06 0.12 -0.05 -0.04 2.34 2.43 1byeA1 GLU 23 H -0.01 0.39 -0.13 -0.55 8.60 8.30 1byeA1 GLU 23 HA -0.01 -0.04 0.30 -0.75 4.29 3.79 1byeA1 GLU 23 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 1byeA1 GLU 23 HB3 -0.02 -0.00 -0.05 -0.04 1.99 1.87 1byeA1 GLU 23 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.28 1byeA1 GLU 23 HG3 -0.04 0.00 0.05 -0.04 2.34 2.31 1byeA1 ALA 24 H -0.00 0.40 -0.35 -0.55 8.40 7.90 1byeA1 ALA 24 HA -0.01 0.01 0.34 -0.75 4.34 3.92 1byeA1 ALA 24 HB3 -0.00 -0.04 -0.08 -0.04 1.41 1.25 1byeA1 GLY 25 H 0.02 0.53 -0.57 -0.55 8.43 7.86 1byeA1 GLY 25 HA2 0.03 0.00 0.34 -0.51 4.01 3.87 1byeA1 GLY 25 HA3 0.01 -0.03 0.38 -0.51 4.01 3.86 1byeA1 SER 26 H 0.06 0.29 -0.16 -0.55 8.46 8.11 1byeA1 SER 26 HA 0.04 0.13 0.33 -0.75 4.49 4.24 1byeA1 SER 26 HB2 0.10 -0.09 -0.09 -0.04 3.95 3.83 1byeA1 SER 26 HB3 0.09 -0.15 -0.00 -0.04 3.93 3.83 1byeA1 ASP 27 H 0.08 0.12 0.05 -0.55 8.40 8.10 1byeA1 ASP 27 HA 0.04 0.28 0.86 -0.75 4.63 5.05 1byeA1 ASP 27 HB2 0.02 0.08 -0.04 -0.04 2.71 2.72 1byeA1 ASP 27 HB3 0.03 -0.01 0.18 -0.04 2.70 2.86 1byeA1 TYR 28 H 0.01 0.30 0.03 -0.55 8.29 8.09 1byeA1 TYR 28 HA 0.00 0.32 0.96 -0.75 4.56 5.08 1byeA1 TYR 28 HB2 0.01 0.01 -0.18 -0.04 3.06 2.86 1byeA1 TYR 28 HB3 0.02 -0.09 -0.25 -0.04 2.98 2.62 1byeA1 TYR 28 HD2 -0.00 0.03 -0.35 -0.04 7.15 6.79 1byeA1 TYR 28 HE2 0.01 0.04 -0.17 -0.04 6.85 6.69 1byeA1 GLU 29 H -0.00 1.16 0.43 -0.55 8.60 9.64 1byeA1 GLU 29 HA -0.24 0.11 0.73 -0.75 4.29 4.13 1byeA1 GLU 29 HB2 -0.10 0.02 -0.01 -0.04 2.09 1.96 1byeA1 GLU 29 HB3 -0.07 0.04 0.09 -0.04 1.99 2.01 1byeA1 GLU 29 HG2 -0.08 -0.07 -0.47 -0.04 2.34 1.68 1byeA1 GLU 29 HG3 -0.08 0.04 -0.09 -0.04 2.34 2.16 1byeA1 ILE 30 H -0.06 0.20 0.03 -0.55 8.25 7.86 1byeA1 ILE 30 HA 0.02 0.32 1.04 -0.75 4.18 4.81 1byeA1 ILE 30 HB 0.04 -0.03 0.14 -0.04 1.89 1.99 1byeA1 ILE 30 HG12 0.42 -0.07 -0.08 -0.04 1.49 1.72 1byeA1 ILE 30 HG13 0.14 -0.01 0.05 -0.04 1.21 1.35 1byeA1 ILE 30 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 1byeA1 ILE 30 HD13 0.16 0.01 -0.02 -0.04 0.88 0.99 1byeA1 VAL 31 H -0.21 0.19 -0.12 -0.55 8.24 7.55 1byeA1 VAL 31 HA -0.05 0.17 0.77 -0.75 4.13 4.26 1byeA1 VAL 31 HB -0.48 -0.11 -0.02 -0.04 2.12 1.46 1byeA1 VAL 31 HG13 0.13 0.04 -0.26 -0.04 0.97 0.84 1byeA1 VAL 31 HG23 -0.32 0.02 -0.06 -0.04 0.95 0.55 1byeA1 PRO 32 HA -0.01 0.10 -0.02 -0.51 4.44 3.99 1byeA1 PRO 32 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 1byeA1 PRO 32 HB3 -0.03 -0.00 -0.03 -0.04 2.02 1.91 1byeA1 PRO 32 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 1byeA1 PRO 32 HG3 -0.01 0.08 -0.11 -0.04 2.03 1.95 1byeA1 PRO 32 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 1byeA1 PRO 32 HD3 -0.02 0.52 -0.03 -0.04 3.65 4.09 1byeA1 ILE 33 H -0.02 -0.12 0.16 -0.55 8.25 7.72 1byeA1 ILE 33 HA 0.00 0.26 0.51 -0.75 4.18 4.20 1byeA1 ILE 33 HB -0.12 -0.11 0.13 -0.04 1.89 1.75 1byeA1 ILE 33 HG12 0.30 -0.03 -0.01 -0.04 1.49 1.71 1byeA1 ILE 33 HG13 0.21 0.04 -0.07 -0.04 1.21 1.35 1byeA1 ILE 33 HG23 -0.22 -0.01 -0.08 -0.04 0.93 0.58 1byeA1 ILE 33 HD13 0.21 0.08 0.03 -0.04 0.88 1.16 1byeA1 ASN 34 H -0.11 0.17 0.07 -0.55 8.53 8.11 1byeA1 ASN 34 HA -0.28 0.17 0.86 -0.75 4.76 4.76 1byeA1 ASN 34 HB2 -0.07 0.15 -0.18 -0.04 2.88 2.74 1byeA1 ASN 34 HB3 -0.05 0.02 0.03 -0.04 2.79 2.75 1byeA1 ASN 34 HD21 -0.03 0.08 -0.02 -0.04 7.03 7.02 1byeA1 ASN 34 HD22 -0.11 0.02 0.06 -0.04 7.74 7.67 1byeA1 PHE 35 H -0.36 0.23 0.10 -0.55 8.34 7.76 1byeA1 PHE 35 HA -0.63 0.02 0.21 -0.75 4.62 3.46 1byeA1 PHE 35 HB2 -0.13 0.07 0.21 -0.04 3.15 3.25 1byeA1 PHE 35 HB3 -0.19 0.12 0.14 -0.04 3.06 3.09 1byeA1 PHE 35 HD2 -0.61 0.02 0.01 -0.04 7.28 6.67 1byeA1 PHE 35 HE2 -0.07 0.01 0.03 -0.04 7.38 7.31 1byeA1 PHE 35 HZ -0.08 -0.00 0.06 -0.04 7.32 7.26 1byeA1 ALA 36 H 0.01 0.10 -0.12 -0.55 8.40 7.84 1byeA1 ALA 36 HA 0.05 0.05 -0.27 -0.75 4.34 3.42 1byeA1 ALA 36 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1byeA1 THR 37 H 0.02 0.12 0.00 -0.55 8.28 7.87 1byeA1 THR 37 HA 0.03 0.16 0.73 -0.75 4.39 4.56 1byeA1 THR 37 HB 0.02 0.04 0.06 -0.04 4.32 4.40 1byeA1 THR 37 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 1byeA1 ALA 38 H 0.07 0.53 0.24 -0.55 8.40 8.70 1byeA1 ALA 38 HA 0.37 0.05 0.32 -0.75 4.34 4.33 1byeA1 ALA 38 HB3 0.13 0.06 -0.12 -0.04 1.41 1.43 1byeA1 GLU 39 H 0.03 0.44 0.02 -0.55 8.60 8.55 1byeA1 GLU 39 HA 0.06 0.15 0.35 -0.75 4.29 4.10 1byeA1 GLU 39 HB2 0.00 0.09 0.14 -0.04 2.09 2.28 1byeA1 GLU 39 HB3 -0.04 -0.35 0.20 -0.04 1.99 1.76 1byeA1 GLU 39 HG2 0.06 0.00 -0.02 -0.04 2.34 2.34 1byeA1 GLU 39 HG3 0.05 0.05 0.09 -0.04 2.34 2.48 1byeA1 HIS 40 H 0.11 0.01 -0.22 -0.55 8.41 7.77 1byeA1 HIS 40 HA -0.62 0.02 0.13 -0.75 4.63 3.40 1byeA1 HIS 40 HB2 -0.12 0.12 -0.14 -0.04 3.26 3.08 1byeA1 HIS 40 HB3 -0.11 -0.17 -0.04 -0.04 3.20 2.83 1byeA1 HIS 40 HD2 0.14 0.03 0.03 -0.04 6.97 7.12 1byeA1 HIS 40 HE1 0.06 0.08 0.03 -0.04 7.75 7.88 1byeA1 LYS 41 H 0.06 0.33 -0.40 -0.55 8.42 7.85 1byeA1 LYS 41 HA -0.10 0.22 0.74 -0.75 4.32 4.42 1byeA1 LYS 41 HB2 -0.08 0.03 -0.08 -0.04 1.87 1.70 1byeA1 LYS 41 HB3 -0.12 0.03 0.05 -0.04 1.79 1.71 1byeA1 LYS 41 HG2 -0.88 -0.21 -0.30 -0.04 1.46 0.02 1byeA1 LYS 41 HG3 -0.26 -0.02 -0.06 -0.04 1.46 1.08 1byeA1 LYS 41 HD2 -0.52 -0.06 -0.04 -0.04 1.69 1.02 1byeA1 LYS 41 HD3 -0.20 -0.01 -0.02 -0.04 1.68 1.41 1byeA1 LYS 41 HE2 -0.14 0.04 0.06 -0.04 2.99 2.90 1byeA1 LYS 41 HE3 -0.26 0.03 -0.05 -0.04 2.99 2.68 1byeA1 SER 42 H 0.03 0.13 0.17 -0.55 8.46 8.24 1byeA1 SER 42 HA 0.01 0.07 0.61 -0.75 4.49 4.43 1byeA1 SER 42 HB2 0.02 -0.10 0.02 -0.04 3.95 3.85 1byeA1 SER 42 HB3 0.04 0.07 0.23 -0.04 3.93 4.23 1byeA1 PRO 43 HA -0.02 0.17 -0.03 -0.51 4.44 4.04 1byeA1 PRO 43 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 1byeA1 PRO 43 HB3 -0.02 0.07 0.07 -0.04 2.02 2.11 1byeA1 PRO 43 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1byeA1 PRO 43 HG3 -0.01 0.06 0.10 -0.04 2.03 2.15 1byeA1 PRO 43 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 1byeA1 PRO 43 HD3 -0.00 0.19 0.31 -0.04 3.65 4.11 1byeA1 GLU 44 H -0.01 0.06 -0.12 -0.55 8.60 7.98 1byeA1 GLU 44 HA -0.05 0.10 0.58 -0.75 4.29 4.16 1byeA1 GLU 44 HB2 0.01 -0.07 -0.00 -0.04 2.09 1.98 1byeA1 GLU 44 HB3 -0.03 0.04 -0.04 -0.04 1.99 1.92 1byeA1 GLU 44 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 1byeA1 GLU 44 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.30 1byeA1 HIS 45 H 0.07 0.11 -0.19 -0.55 8.41 7.86 1byeA1 HIS 45 HA -0.19 -0.06 0.27 -0.75 4.63 3.90 1byeA1 HIS 45 HB2 -0.05 -0.02 -0.03 -0.04 3.26 3.13 1byeA1 HIS 45 HB3 -0.04 0.27 -0.12 -0.04 3.20 3.26 1byeA1 HIS 45 HD2 -0.09 -0.01 -0.11 -0.04 6.97 6.71 1byeA1 HIS 45 HE1 0.05 0.17 -0.37 -0.04 7.75 7.56 1byeA1 LEU 46 H -0.00 0.47 -0.42 -0.55 8.37 7.87 1byeA1 LEU 46 HA -0.04 0.28 -0.04 -0.75 4.35 3.78 1byeA1 LEU 46 HB2 -0.06 0.06 -0.04 -0.04 1.64 1.56 1byeA1 LEU 46 HB3 -0.08 -0.05 0.11 -0.04 1.64 1.59 1byeA1 LEU 46 HG -0.01 0.12 -0.15 -0.04 1.64 1.56 1byeA1 LEU 46 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1byeA1 LEU 46 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 1byeA1 VAL 47 H -0.22 0.21 -0.73 -0.55 8.24 6.96 1byeA1 VAL 47 HA -0.30 0.10 0.72 -0.75 4.13 3.90 1byeA1 VAL 47 HB -0.25 -0.07 0.10 -0.04 2.12 1.86 1byeA1 VAL 47 HG13 -0.12 0.07 -0.02 -0.04 0.97 0.85 1byeA1 VAL 47 HG23 -0.25 0.01 -0.05 -0.04 0.95 0.61 1byeA1 ARG 48 H -0.39 0.31 0.17 -0.55 8.46 7.99 1byeA1 ARG 48 HA -0.48 0.12 0.49 -0.75 4.34 3.72 1byeA1 ARG 48 HB2 -0.70 -0.00 0.04 -0.04 1.90 1.20 1byeA1 ARG 48 HB3 -0.25 -0.01 0.06 -0.04 1.80 1.56 1byeA1 ARG 48 HG2 -0.37 0.01 -0.07 -0.04 1.67 1.20 1byeA1 ARG 48 HG3 -0.45 -0.01 0.02 -0.04 1.67 1.19 1byeA1 ARG 48 HD2 -1.24 -0.03 -0.00 -0.04 3.22 1.91 1byeA1 ARG 48 HD3 -1.71 -0.01 -0.03 -0.04 3.22 1.43 1byeA1 ASN 49 H -0.17 0.35 -0.30 -0.55 8.53 7.87 1byeA1 ASN 49 HA 0.15 0.09 0.35 -0.75 4.76 4.59 1byeA1 ASN 49 HB2 0.18 0.21 -0.05 -0.04 2.88 3.18 1byeA1 ASN 49 HB3 0.13 -0.09 0.03 -0.04 2.79 2.83 1byeA1 ASN 49 HD21 -0.11 -0.16 0.03 -0.04 7.03 6.76 1byeA1 ASN 49 HD22 0.16 0.47 0.17 -0.04 7.74 8.50 1byeA1 PRO 50 HA -0.17 0.26 0.28 -0.51 4.44 4.30 1byeA1 PRO 50 HB2 -0.38 -0.01 0.01 -0.04 2.28 1.86 1byeA1 PRO 50 HB3 -0.16 0.14 0.09 -0.04 2.02 2.05 1byeA1 PRO 50 HG2 -0.75 -0.04 0.04 -0.04 2.03 1.25 1byeA1 PRO 50 HG3 -0.08 0.07 0.03 -0.04 2.03 2.02 1byeA1 PRO 50 HD2 -0.59 0.02 0.12 -0.04 3.68 3.18 1byeA1 PRO 50 HD3 0.22 0.25 -0.02 -0.04 3.65 4.05 1byeA1 PHE 51 H -0.67 0.02 -0.20 -0.55 8.34 6.93 1byeA1 PHE 51 HA -0.10 0.11 0.58 -0.75 4.62 4.46 1byeA1 PHE 51 HB2 -0.24 -0.11 0.00 -0.04 3.15 2.76 1byeA1 PHE 51 HB3 -0.12 0.02 -0.09 -0.04 3.06 2.83 1byeA1 PHE 51 HD2 -0.32 0.02 -0.01 -0.04 7.28 6.94 1byeA1 PHE 51 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.28 1byeA1 PHE 51 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1byeA1 GLY 52 H 0.03 -0.05 -0.17 -0.55 8.43 7.70 1byeA1 GLY 52 HA2 0.01 0.26 0.27 -0.51 4.01 4.04 1byeA1 GLY 52 HA3 -0.06 0.20 0.88 -0.51 4.01 4.52 1byeA1 GLN 53 H 0.09 -0.01 0.04 -0.55 8.47 8.04 1byeA1 GLN 53 HA 0.15 0.06 -0.10 -0.75 4.36 3.71 1byeA1 GLN 53 HB2 0.10 0.14 -0.09 -0.04 2.15 2.26 1byeA1 GLN 53 HB3 0.11 0.00 0.18 -0.04 2.02 2.27 1byeA1 GLN 53 HG2 0.03 0.16 -0.49 -0.04 2.40 2.06 1byeA1 GLN 53 HG3 0.06 -0.15 -0.24 -0.04 2.39 2.02 1byeA1 GLN 53 HE21 -0.15 -0.00 -0.05 -0.04 6.97 6.73 1byeA1 GLN 53 HE22 0.01 -0.06 -0.08 -0.04 7.69 7.51 1byeA1 VAL 54 H 0.21 0.06 0.11 -0.55 8.24 8.07 1byeA1 VAL 54 HA 0.23 0.04 0.21 -0.75 4.13 3.86 1byeA1 VAL 54 HB 0.12 0.17 -0.06 -0.04 2.12 2.32 1byeA1 VAL 54 HG13 -0.05 -0.02 -0.00 -0.04 0.97 0.85 1byeA1 VAL 54 HG23 0.04 -0.03 0.01 -0.04 0.95 0.93 1byeA1 PRO 55 HA 0.18 0.22 0.34 -0.51 4.44 4.66 1byeA1 PRO 55 HB2 0.13 0.06 -0.02 -0.04 2.28 2.41 1byeA1 PRO 55 HB3 0.10 0.03 0.04 -0.04 2.02 2.15 1byeA1 PRO 55 HG2 0.15 -0.03 -0.01 -0.04 2.03 2.10 1byeA1 PRO 55 HG3 0.10 -0.03 -0.05 -0.04 2.03 2.00 1byeA1 PRO 55 HD2 0.10 0.02 0.43 -0.04 3.68 4.19 1byeA1 PRO 55 HD3 0.07 -0.04 -0.12 -0.04 3.65 3.52 1byeA1 ALA 56 H 0.30 0.13 0.14 -0.55 8.40 8.42 1byeA1 ALA 56 HA 0.23 0.04 -0.21 -0.75 4.34 3.65 1byeA1 ALA 56 HB3 0.13 0.06 0.18 -0.04 1.41 1.74 1byeA1 LEU 57 H 0.10 0.01 -0.01 -0.55 8.37 7.93 1byeA1 LEU 57 HA 0.15 0.26 1.08 -0.75 4.35 5.08 1byeA1 LEU 57 HB2 0.03 -0.13 0.06 -0.04 1.64 1.56 1byeA1 LEU 57 HB3 -0.01 -0.06 -0.17 -0.04 1.64 1.36 1byeA1 LEU 57 HG 0.10 0.09 -0.32 -0.04 1.64 1.48 1byeA1 LEU 57 HD13 0.08 0.03 -0.36 -0.04 0.93 0.64 1byeA1 LEU 57 HD23 0.12 -0.02 -0.13 -0.04 0.89 0.83 1byeA1 GLN 58 H 0.18 0.79 0.44 -0.55 8.47 9.33 1byeA1 GLN 58 HA 0.13 0.29 1.24 -0.75 4.36 5.27 1byeA1 GLN 58 HB2 0.32 -0.03 0.09 -0.04 2.15 2.49 1byeA1 GLN 58 HB3 0.17 -0.11 0.24 -0.04 2.02 2.28 1byeA1 GLN 58 HG2 0.10 0.03 -0.38 -0.04 2.40 2.11 1byeA1 GLN 58 HG3 0.12 0.03 -0.19 -0.04 2.39 2.30 1byeA1 GLN 58 HE21 0.06 -0.06 -0.06 -0.04 6.97 6.88 1byeA1 GLN 58 HE22 0.06 0.03 -0.11 -0.04 7.69 7.63 1byeA1 ASP 59 H 0.07 0.73 0.14 -0.55 8.40 8.80 1byeA1 ASP 59 HA 0.11 0.17 0.78 -0.75 4.63 4.93 1byeA1 ASP 59 HB2 0.23 -0.05 -0.12 -0.04 2.71 2.72 1byeA1 ASP 59 HB3 0.22 -0.01 0.05 -0.04 2.70 2.93 1byeA1 GLY 60 H 0.07 0.22 0.03 -0.55 8.43 8.21 1byeA1 GLY 60 HA2 0.05 0.09 0.32 -0.51 4.01 3.96 1byeA1 GLY 60 HA3 0.06 0.04 0.62 -0.51 4.01 4.23 1byeA1 ASP 61 H 0.05 0.13 0.17 -0.55 8.40 8.19 1byeA1 ASP 61 HA 0.06 0.23 0.72 -0.75 4.63 4.89 1byeA1 ASP 61 HB2 0.05 0.02 0.15 -0.04 2.71 2.89 1byeA1 ASP 61 HB3 0.04 0.01 -0.00 -0.04 2.70 2.70 1byeA1 LEU 62 H 0.06 0.20 -0.01 -0.55 8.37 8.07 1byeA1 LEU 62 HA -0.02 0.07 0.66 -0.75 4.35 4.31 1byeA1 LEU 62 HB2 0.02 -0.12 0.14 -0.04 1.64 1.65 1byeA1 LEU 62 HB3 0.03 0.31 0.26 -0.04 1.64 2.19 1byeA1 LEU 62 HG -0.19 0.00 -0.26 -0.04 1.64 1.15 1byeA1 LEU 62 HD13 -0.11 -0.00 0.02 -0.04 0.93 0.79 1byeA1 LEU 62 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.89 1byeA1 TYR 63 H 0.02 0.18 0.16 -0.55 8.29 8.10 1byeA1 TYR 63 HA -0.06 0.29 1.08 -0.75 4.56 5.11 1byeA1 TYR 63 HB2 -0.02 0.16 0.17 -0.04 3.06 3.33 1byeA1 TYR 63 HB3 -0.03 -0.07 0.00 -0.04 2.98 2.84 1byeA1 TYR 63 HD2 0.03 0.12 -0.05 -0.04 7.15 7.21 1byeA1 TYR 63 HE2 0.09 -0.11 -0.04 -0.04 6.85 6.75 1byeA1 LEU 64 H -0.11 0.34 0.20 -0.55 8.37 8.25 1byeA1 LEU 64 HA -0.45 0.14 0.44 -0.75 4.35 3.72 1byeA1 LEU 64 HB2 -0.20 -0.13 0.09 -0.04 1.64 1.36 1byeA1 LEU 64 HB3 -0.27 -0.04 0.12 -0.04 1.64 1.42 1byeA1 LEU 64 HG -0.52 0.05 -0.15 -0.04 1.64 0.97 1byeA1 LEU 64 HD13 -0.82 -0.02 -0.06 -0.04 0.93 -0.00 1byeA1 LEU 64 HD23 -0.40 0.09 -0.07 -0.04 0.89 0.48 1byeA1 PHE 65 H -0.74 0.23 0.13 -0.55 8.34 7.40 1byeA1 PHE 65 HA 0.07 -0.01 -0.12 -0.75 4.62 3.80 1byeA1 PHE 65 HB2 0.13 -0.28 0.23 -0.04 3.15 3.18 1byeA1 PHE 65 HB3 0.13 0.28 0.38 -0.04 3.06 3.81 1byeA1 PHE 65 HD2 0.16 0.16 -0.18 -0.04 7.28 7.38 1byeA1 PHE 65 HE2 0.19 0.03 -0.06 -0.04 7.38 7.50 1byeA1 PHE 65 HZ 0.04 0.02 -0.02 -0.04 7.32 7.33 1byeA1 GLU 66 H 0.41 0.29 0.10 -0.55 8.60 8.86 1byeA1 GLU 66 HA 0.19 0.03 0.45 -0.75 4.29 4.20 1byeA1 GLU 66 HB2 0.12 0.26 0.71 -0.04 2.09 3.14 1byeA1 GLU 66 HB3 0.13 -0.11 0.12 -0.04 1.99 2.09 1byeA1 GLU 66 HG2 0.67 0.03 -0.24 -0.04 2.34 2.76 1byeA1 GLU 66 HG3 0.23 0.03 0.05 -0.04 2.34 2.60 1byeA1 SER 67 H 0.10 0.22 0.12 -0.55 8.46 8.35 1byeA1 SER 67 HA 0.08 0.06 0.20 -0.75 4.49 4.08 1byeA1 SER 67 HB2 0.07 -0.01 0.14 -0.04 3.95 4.11 1byeA1 SER 67 HB3 0.08 -0.03 0.11 -0.04 3.93 4.05 1byeA1 ARG 68 H 0.08 0.08 -0.33 -0.55 8.46 7.73 1byeA1 ARG 68 HA 0.08 0.07 0.25 -0.75 4.34 3.98 1byeA1 ARG 68 HB2 0.07 -0.00 0.05 -0.04 1.90 1.98 1byeA1 ARG 68 HB3 0.07 0.07 -0.01 -0.04 1.80 1.89 1byeA1 ARG 68 HG2 0.10 0.01 -0.05 -0.04 1.67 1.68 1byeA1 ARG 68 HG3 0.09 -0.05 0.01 -0.04 1.67 1.68 1byeA1 ARG 68 HD2 0.08 0.03 0.02 -0.04 3.22 3.31 1byeA1 ARG 68 HD3 0.10 0.02 0.01 -0.04 3.22 3.31 1byeA1 ALA 69 H 0.06 0.23 -0.17 -0.55 8.40 7.97 1byeA1 ALA 69 HA 0.02 0.05 0.54 -0.75 4.34 4.20 1byeA1 ALA 69 HB3 -0.03 0.07 0.15 -0.04 1.41 1.56 1byeA1 ILE 70 H 0.02 0.41 -0.16 -0.55 8.25 7.97 1byeA1 ILE 70 HA 0.02 0.02 0.53 -0.75 4.18 4.00 1byeA1 ILE 70 HB 0.05 0.13 -0.07 -0.04 1.89 1.95 1byeA1 ILE 70 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.38 1byeA1 ILE 70 HG13 -0.05 0.04 -0.12 -0.04 1.21 1.04 1byeA1 ILE 70 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 1byeA1 ILE 70 HD13 0.08 0.03 -0.41 -0.04 0.88 0.54 1byeA1 CYS 71 H 0.06 0.56 -0.08 -0.55 8.50 8.48 1byeA1 CYS 71 HA 0.05 0.07 0.84 -0.75 4.58 4.78 1byeA1 CYS 71 HB2 0.07 0.04 -0.03 -0.04 2.97 3.01 1byeA1 CYS 71 HB3 0.05 -0.05 0.11 -0.04 2.97 3.04 1byeA1 LYS 72 H 0.07 0.28 -0.53 -0.55 8.42 7.68 1byeA1 LYS 72 HA 0.06 0.05 0.77 -0.75 4.32 4.44 1byeA1 LYS 72 HB2 0.06 0.19 0.32 -0.04 1.87 2.40 1byeA1 LYS 72 HB3 0.08 -0.02 0.09 -0.04 1.79 1.90 1byeA1 LYS 72 HG2 0.05 -0.01 0.06 -0.04 1.46 1.51 1byeA1 LYS 72 HG3 0.05 -0.04 0.04 -0.04 1.46 1.47 1byeA1 LYS 72 HD2 0.06 -0.07 0.00 -0.04 1.69 1.64 1byeA1 LYS 72 HD3 0.06 0.07 -0.04 -0.04 1.68 1.73 1byeA1 LYS 72 HE2 0.06 0.03 -0.05 -0.04 2.99 2.99 1byeA1 LYS 72 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 1byeA1 TYR 73 H 0.20 0.38 0.10 -0.55 8.29 8.42 1byeA1 TYR 73 HA -0.00 0.10 0.34 -0.75 4.56 4.24 1byeA1 TYR 73 HB2 -0.01 0.01 0.13 -0.04 3.06 3.15 1byeA1 TYR 73 HB3 -0.00 0.02 -0.05 -0.04 2.98 2.90 1byeA1 TYR 73 HD2 -0.01 -0.03 -0.08 -0.04 7.15 7.00 1byeA1 TYR 73 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 1byeA1 ALA 74 H 0.14 0.34 -0.35 -0.55 8.40 7.98 1byeA1 ALA 74 HA 0.01 0.04 0.29 -0.75 4.34 3.93 1byeA1 ALA 74 HB3 0.02 0.02 -0.18 -0.04 1.41 1.23 1byeA1 ALA 75 H 0.03 0.36 -0.44 -0.55 8.40 7.81 1byeA1 ALA 75 HA -0.00 0.11 0.24 -0.75 4.34 3.93 1byeA1 ALA 75 HB3 0.02 -0.04 0.10 -0.04 1.41 1.46 1byeA1 ARG 76 H -0.01 0.47 -0.54 -0.55 8.46 7.83 1byeA1 ARG 76 HA -0.03 0.01 0.46 -0.75 4.34 4.03 1byeA1 ARG 76 HB2 0.02 -0.06 -0.11 -0.04 1.90 1.71 1byeA1 ARG 76 HB3 0.00 0.02 -0.12 -0.04 1.80 1.67 1byeA1 ARG 76 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1byeA1 ARG 76 HG3 -0.02 0.02 0.11 -0.04 1.67 1.74 1byeA1 ARG 76 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1byeA1 ARG 76 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1byeA1 LYS 77 H -0.07 0.05 -0.63 -0.55 8.42 7.21 1byeA1 LYS 77 HA -0.15 0.10 0.55 -0.75 4.32 4.07 1byeA1 LYS 77 HB2 -0.30 0.42 -0.12 -0.04 1.87 1.83 1byeA1 LYS 77 HB3 -0.15 -0.04 0.01 -0.04 1.79 1.56 1byeA1 LYS 77 HG2 -0.28 -0.01 0.10 -0.04 1.46 1.23 1byeA1 LYS 77 HG3 -0.75 -0.05 -0.05 -0.04 1.46 0.56 1byeA1 LYS 77 HD2 -0.17 -0.05 -0.09 -0.04 1.69 1.34 1byeA1 LYS 77 HD3 -0.12 0.03 -0.14 -0.04 1.68 1.41 1byeA1 LYS 77 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 1byeA1 LYS 77 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.77 1byeA1 ASN 78 H -0.06 0.36 0.09 -0.55 8.53 8.37 1byeA1 ASN 78 HA -0.03 0.15 0.87 -0.75 4.76 4.99 1byeA1 ASN 78 HB2 -0.02 0.07 0.03 -0.04 2.88 2.92 1byeA1 ASN 78 HB3 -0.01 0.09 0.19 -0.04 2.79 3.02 1byeA1 ASN 78 HD21 -0.04 -0.03 -0.13 -0.04 7.03 6.79 1byeA1 ASN 78 HD22 -0.04 0.15 -0.29 -0.04 7.74 7.52 1byeA1 LYS 79 H -0.03 0.13 -0.19 -0.55 8.42 7.78 1byeA1 LYS 79 HA -0.02 0.04 -0.02 -0.75 4.32 3.57 1byeA1 LYS 79 HB2 -0.01 0.38 0.55 -0.04 1.87 2.74 1byeA1 LYS 79 HB3 -0.01 -0.06 0.24 -0.04 1.79 1.92 1byeA1 LYS 79 HG2 -0.01 -0.20 -0.01 -0.04 1.46 1.20 1byeA1 LYS 79 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.36 1byeA1 LYS 79 HD2 -0.01 0.21 0.01 -0.04 1.69 1.86 1byeA1 LYS 79 HD3 -0.01 -0.08 -0.21 -0.04 1.68 1.33 1byeA1 LYS 79 HE2 -0.02 -0.11 -0.13 -0.04 2.99 2.68 1byeA1 LYS 79 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1byeA1 PRO 80 HA -0.01 0.24 0.65 -0.51 4.44 4.81 1byeA1 PRO 80 HB2 -0.02 0.03 0.14 -0.04 2.28 2.38 1byeA1 PRO 80 HB3 -0.02 -0.03 0.16 -0.04 2.02 2.08 1byeA1 PRO 80 HG2 -0.03 0.07 -0.01 -0.04 2.03 2.02 1byeA1 PRO 80 HG3 -0.03 0.08 -0.00 -0.04 2.03 2.04 1byeA1 PRO 80 HD2 -0.02 0.13 0.09 -0.04 3.68 3.83 1byeA1 PRO 80 HD3 -0.03 0.09 -0.11 -0.04 3.65 3.55 1byeA1 GLU 81 H -0.02 0.17 -0.36 -0.55 8.60 7.85 1byeA1 GLU 81 HA -0.03 0.05 0.07 -0.75 4.29 3.62 1byeA1 GLU 81 HB2 -0.02 0.06 -0.08 -0.04 2.09 2.01 1byeA1 GLU 81 HB3 -0.03 0.02 0.09 -0.04 1.99 2.02 1byeA1 GLU 81 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.32 1byeA1 GLU 81 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.21 1byeA1 LEU 82 H 0.00 0.23 -0.44 -0.55 8.37 7.62 1byeA1 LEU 82 HA 0.02 0.17 0.15 -0.75 4.35 3.93 1byeA1 LEU 82 HB2 0.01 0.18 0.16 -0.04 1.64 1.95 1byeA1 LEU 82 HB3 0.02 -0.17 -0.02 -0.04 1.64 1.43 1byeA1 LEU 82 HG -0.01 0.07 -0.07 -0.04 1.64 1.59 1byeA1 LEU 82 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 1byeA1 LEU 82 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.61 1byeA1 LEU 83 H 0.02 0.16 0.08 -0.55 8.37 8.09 1byeA1 LEU 83 HA 0.08 0.13 0.96 -0.75 4.35 4.77 1byeA1 LEU 83 HB2 0.02 0.03 0.01 -0.04 1.64 1.66 1byeA1 LEU 83 HB3 0.04 -0.01 0.14 -0.04 1.64 1.77 1byeA1 LEU 83 HG 0.03 0.04 0.01 -0.04 1.64 1.68 1byeA1 LEU 83 HD13 0.04 0.02 -0.01 -0.04 0.93 0.93 1byeA1 LEU 83 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.81 1byeA1 ARG 84 H -0.00 0.17 -0.42 -0.55 8.46 7.65 1byeA1 ARG 84 HA -0.07 0.07 0.17 -0.75 4.34 3.75 1byeA1 ARG 84 HB2 -0.08 0.05 -0.37 -0.04 1.90 1.45 1byeA1 ARG 84 HB3 -0.25 -0.06 0.07 -0.04 1.80 1.51 1byeA1 ARG 84 HG2 0.03 0.02 -0.29 -0.04 1.67 1.39 1byeA1 ARG 84 HG3 -0.98 -0.05 -0.12 -0.04 1.67 0.48 1byeA1 ARG 84 HD2 -0.21 -0.05 0.00 -0.04 3.22 2.92 1byeA1 ARG 84 HD3 -0.08 0.09 0.01 -0.04 3.22 3.20 1byeA1 GLU 85 H -0.01 0.04 -0.40 -0.55 8.60 7.69 1byeA1 GLU 85 HA -0.00 0.00 0.24 -0.75 4.29 3.78 1byeA1 GLU 85 HB2 -0.01 0.05 0.00 -0.04 2.09 2.09 1byeA1 GLU 85 HB3 0.00 -0.08 0.13 -0.04 1.99 2.00 1byeA1 GLU 85 HG2 0.02 0.08 0.01 -0.04 2.34 2.41 1byeA1 GLU 85 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 1byeA1 GLY 86 H -0.01 0.11 0.12 -0.55 8.43 8.10 1byeA1 GLY 86 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.82 1byeA1 GLY 86 HA3 -0.02 0.12 0.49 -0.51 4.01 4.10 1byeA1 ASN 87 H -0.02 0.20 -0.49 -0.55 8.53 7.67 1byeA1 ASN 87 HA -0.02 0.15 0.68 -0.75 4.76 4.82 1byeA1 ASN 87 HB2 -0.07 0.16 -0.04 -0.04 2.88 2.89 1byeA1 ASN 87 HB3 -0.09 0.06 0.23 -0.04 2.79 2.96 1byeA1 ASN 87 HD21 -0.03 0.01 0.05 -0.04 7.03 7.03 1byeA1 ASN 87 HD22 -0.03 0.13 0.17 -0.04 7.74 7.97 1byeA1 LEU 88 H -0.00 0.26 0.01 -0.55 8.37 8.09 1byeA1 LEU 88 HA 0.02 0.05 0.23 -0.75 4.35 3.89 1byeA1 LEU 88 HB2 0.01 0.01 0.12 -0.04 1.64 1.75 1byeA1 LEU 88 HB3 0.02 0.07 -0.06 -0.04 1.64 1.63 1byeA1 LEU 88 HG 0.01 0.06 0.02 -0.04 1.64 1.69 1byeA1 LEU 88 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1byeA1 LEU 88 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1byeA1 GLU 89 H 0.01 0.10 -0.20 -0.55 8.60 7.96 1byeA1 GLU 89 HA 0.05 0.12 0.59 -0.75 4.29 4.30 1byeA1 GLU 89 HB2 0.02 -0.02 0.12 -0.04 2.09 2.17 1byeA1 GLU 89 HB3 0.05 0.08 0.05 -0.04 1.99 2.13 1byeA1 GLU 89 HG2 0.03 0.04 0.03 -0.04 2.34 2.39 1byeA1 GLU 89 HG3 0.04 0.05 0.04 -0.04 2.34 2.43 1byeA1 GLU 90 H -0.00 0.11 -0.09 -0.55 8.60 8.08 1byeA1 GLU 90 HA 0.20 0.14 0.49 -0.75 4.29 4.36 1byeA1 GLU 90 HB2 -0.17 0.02 0.17 -0.04 2.09 2.07 1byeA1 GLU 90 HB3 -0.44 0.05 0.01 -0.04 1.99 1.56 1byeA1 GLU 90 HG2 0.08 0.07 0.05 -0.04 2.34 2.50 1byeA1 GLU 90 HG3 -0.02 -0.07 0.00 -0.04 2.34 2.21 1byeA1 ALA 91 H 0.02 1.00 0.09 -0.55 8.40 8.96 1byeA1 ALA 91 HA 0.08 0.19 0.31 -0.75 4.34 4.16 1byeA1 ALA 91 HB3 0.02 -0.00 -0.16 -0.04 1.41 1.23 1byeA1 ALA 92 H 0.08 0.38 -0.47 -0.55 8.40 7.84 1byeA1 ALA 92 HA 0.08 -0.00 0.70 -0.75 4.34 4.37 1byeA1 ALA 92 HB3 0.06 0.01 0.15 -0.04 1.41 1.60 1byeA1 MET 93 H 0.16 0.52 -0.02 -0.55 8.47 8.57 1byeA1 MET 93 HA 0.23 -0.00 0.53 -0.75 4.52 4.52 1byeA1 MET 93 HB2 0.23 0.07 0.24 -0.04 2.15 2.64 1byeA1 MET 93 HB3 0.20 0.05 -0.02 -0.04 2.03 2.22 1byeA1 MET 93 HG2 0.09 0.14 0.07 -0.04 2.63 2.89 1byeA1 MET 93 HG3 0.10 -0.14 0.12 -0.04 2.56 2.60 1byeA1 MET 93 HE3 0.39 -0.03 0.04 -0.04 2.10 2.46 1byeA1 VAL 94 H 0.17 0.06 -0.76 -0.55 8.24 7.16 1byeA1 VAL 94 HA 0.16 0.02 0.39 -0.75 4.13 3.95 1byeA1 VAL 94 HB 0.17 0.20 0.06 -0.04 2.12 2.51 1byeA1 VAL 94 HG13 0.12 -0.05 0.00 -0.04 0.97 1.01 1byeA1 VAL 94 HG23 0.29 0.01 -0.13 -0.04 0.95 1.08 1byeA1 ASP 95 H 0.13 0.32 0.09 -0.55 8.40 8.38 1byeA1 ASP 95 HA 0.10 0.03 0.41 -0.75 4.63 4.41 1byeA1 ASP 95 HB2 0.08 0.06 0.27 -0.04 2.71 3.08 1byeA1 ASP 95 HB3 0.06 0.01 0.06 -0.04 2.70 2.79 1byeA1 VAL 96 H 0.09 0.38 -0.03 -0.55 8.24 8.13 1byeA1 VAL 96 HA -0.04 0.02 0.43 -0.75 4.13 3.79 1byeA1 VAL 96 HB 0.21 0.03 -0.10 -0.04 2.12 2.22 1byeA1 VAL 96 HG13 -0.47 0.00 -0.11 -0.04 0.97 0.35 1byeA1 VAL 96 HG23 0.03 0.03 0.07 -0.04 0.95 1.04 1byeA1 TRP 97 H 0.43 0.34 -0.38 -0.55 7.97 7.81 1byeA1 TRP 97 HA 0.06 -0.06 0.19 -0.75 4.62 4.06 1byeA1 TRP 97 HB2 -0.02 0.09 0.10 -0.04 3.23 3.36 1byeA1 TRP 97 HB3 -0.03 -0.06 0.07 -0.04 3.23 3.17 1byeA1 TRP 97 HD1 -0.01 0.41 0.08 -0.04 7.22 7.65 1byeA1 TRP 97 HE1 -0.02 0.02 -0.02 -0.04 10.20 10.14 1byeA1 TRP 97 HE3 -0.20 -0.08 -0.00 -0.04 7.59 7.27 1byeA1 TRP 97 HZ2 -0.04 0.03 -0.04 -0.04 7.44 7.35 1byeA1 TRP 97 HZ3 -0.32 -0.02 -0.06 -0.04 7.13 6.69 1byeA1 TRP 97 HH2 -0.03 0.01 -0.10 -0.04 7.19 7.02 1byeA1 ILE 98 H 0.19 0.61 -0.38 -0.55 8.25 8.12 1byeA1 ILE 98 HA 0.20 -0.02 0.70 -0.75 4.18 4.31 1byeA1 ILE 98 HB 0.12 0.27 0.23 -0.04 1.89 2.47 1byeA1 ILE 98 HG12 0.13 -0.04 -0.00 -0.04 1.49 1.54 1byeA1 ILE 98 HG13 0.16 -0.11 0.04 -0.04 1.21 1.26 1byeA1 ILE 98 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.82 1byeA1 ILE 98 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.78 1byeA1 GLU 99 H 0.05 0.76 0.13 -0.55 8.60 9.00 1byeA1 GLU 99 HA 0.04 -0.01 0.67 -0.75 4.29 4.24 1byeA1 GLU 99 HB2 -0.04 0.21 0.25 -0.04 2.09 2.47 1byeA1 GLU 99 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.91 1byeA1 GLU 99 HG2 0.04 0.14 0.01 -0.04 2.34 2.49 1byeA1 GLU 99 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.23 1byeA1 VAL 100 H -0.05 0.45 0.00 -0.55 8.24 8.10 1byeA1 VAL 100 HA -0.07 0.03 0.24 -0.75 4.13 3.57 1byeA1 VAL 100 HB 0.08 0.08 0.18 -0.04 2.12 2.42 1byeA1 VAL 100 HG13 0.28 -0.00 -0.11 -0.04 0.97 1.10 1byeA1 VAL 100 HG23 -0.94 0.03 -0.09 -0.04 0.95 -0.10 1byeA1 GLU 101 H 0.27 0.55 -0.10 -0.55 8.60 8.77 1byeA1 GLU 101 HA 0.10 -0.06 0.33 -0.75 4.29 3.90 1byeA1 GLU 101 HB2 -0.02 0.08 0.11 -0.04 2.09 2.22 1byeA1 GLU 101 HB3 0.15 0.09 0.10 -0.04 1.99 2.29 1byeA1 GLU 101 HG2 -0.24 -0.10 -0.06 -0.04 2.34 1.90 1byeA1 GLU 101 HG3 -0.06 0.02 -0.30 -0.04 2.34 1.96 1byeA1 ALA 102 H 0.10 0.38 -0.27 -0.55 8.40 8.07 1byeA1 ALA 102 HA 0.09 -0.05 0.43 -0.75 4.34 4.05 1byeA1 ALA 102 HB3 0.06 0.02 0.13 -0.04 1.41 1.59 1byeA1 ASN 103 H 0.05 0.30 -0.24 -0.55 8.53 8.08 1byeA1 ASN 103 HA 0.01 0.15 0.89 -0.75 4.76 5.06 1byeA1 ASN 103 HB2 -0.01 0.10 -0.03 -0.04 2.88 2.89 1byeA1 ASN 103 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 1byeA1 ASN 103 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1byeA1 ASN 103 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.57 1byeA1 GLN 104 H 0.04 0.49 0.29 -0.55 8.47 8.74 1byeA1 GLN 104 HA -0.04 0.19 0.87 -0.75 4.36 4.63 1byeA1 GLN 104 HB2 0.00 0.13 0.08 -0.04 2.15 2.32 1byeA1 GLN 104 HB3 -0.05 -0.02 -0.02 -0.04 2.02 1.88 1byeA1 GLN 104 HG2 -0.06 -0.00 -0.02 -0.04 2.40 2.27 1byeA1 GLN 104 HG3 -0.05 0.03 -0.02 -0.04 2.39 2.31 1byeA1 GLN 104 HE21 -0.04 -0.01 -0.14 -0.04 6.97 6.73 1byeA1 GLN 104 HE22 -0.04 0.14 -0.26 -0.04 7.69 7.49 1byeA1 TYR 105 H 0.10 0.22 0.19 -0.55 8.29 8.25 1byeA1 TYR 105 HA -0.16 0.25 0.86 -0.75 4.56 4.76 1byeA1 TYR 105 HB2 -0.02 0.01 -0.05 -0.04 3.06 2.96 1byeA1 TYR 105 HB3 -0.08 0.00 0.22 -0.04 2.98 3.08 1byeA1 TYR 105 HD2 -0.18 -0.01 -0.07 -0.04 7.15 6.85 1byeA1 TYR 105 HE2 0.08 0.00 -0.05 -0.04 6.85 6.84 1byeA1 THR 106 H 0.11 0.47 0.27 -0.55 8.28 8.58 1byeA1 THR 106 HA 0.02 0.05 0.25 -0.75 4.39 3.95 1byeA1 THR 106 HB 0.12 0.10 0.01 -0.04 4.32 4.51 1byeA1 THR 106 HG23 0.21 -0.02 -0.00 -0.04 1.22 1.37 1byeA1 ALA 107 H 0.02 0.03 -0.35 -0.55 8.40 7.55 1byeA1 ALA 107 HA 0.02 0.07 0.32 -0.75 4.34 4.00 1byeA1 ALA 107 HB3 -0.00 0.07 -0.08 -0.04 1.41 1.35 1byeA1 ALA 108 H -0.07 0.13 -0.48 -0.55 8.40 7.43 1byeA1 ALA 108 HA -0.07 0.13 0.71 -0.75 4.34 4.36 1byeA1 ALA 108 HB3 -0.15 0.07 -0.18 -0.04 1.41 1.11 1byeA1 LEU 109 H -0.13 0.22 -0.12 -0.55 8.37 7.79 1byeA1 LEU 109 HA -0.18 0.12 0.75 -0.75 4.35 4.28 1byeA1 LEU 109 HB2 -0.20 0.04 0.09 -0.04 1.64 1.52 1byeA1 LEU 109 HB3 -0.18 -0.04 -0.02 -0.04 1.64 1.36 1byeA1 LEU 109 HG -0.23 0.02 -0.10 -0.04 1.64 1.30 1byeA1 LEU 109 HD13 -0.25 0.00 -0.01 -0.04 0.93 0.64 1byeA1 LEU 109 HD23 -0.67 0.02 -0.12 -0.04 0.89 0.08 1byeA1 ASN 110 H 0.01 0.96 0.04 -0.55 8.53 8.99 1byeA1 ASN 110 HA 0.18 -0.07 0.07 -0.75 4.76 4.19 1byeA1 ASN 110 HB2 0.10 0.21 0.18 -0.04 2.88 3.32 1byeA1 ASN 110 HB3 0.13 -0.02 0.02 -0.04 2.79 2.88 1byeA1 ASN 110 HD21 0.21 -0.06 -0.02 -0.04 7.03 7.11 1byeA1 ASN 110 HD22 0.13 0.04 -0.01 -0.04 7.74 7.86 1byeA1 PRO 111 HA 0.12 -0.00 0.20 -0.51 4.44 4.24 1byeA1 PRO 111 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 1byeA1 PRO 111 HB3 -0.03 0.01 0.05 -0.04 2.02 2.01 1byeA1 PRO 111 HG2 -0.03 0.08 0.06 -0.04 2.03 2.10 1byeA1 PRO 111 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 1byeA1 PRO 111 HD2 -0.04 0.15 -0.43 -0.04 3.68 3.33 1byeA1 PRO 111 HD3 0.01 0.18 -0.10 -0.04 3.65 3.69 1byeA1 ILE 112 H -0.05 0.30 -0.33 -0.55 8.25 7.63 1byeA1 ILE 112 HA -0.05 -0.07 0.39 -0.75 4.18 3.69 1byeA1 ILE 112 HB -0.11 0.09 0.14 -0.04 1.89 1.98 1byeA1 ILE 112 HG12 -0.15 -0.12 0.06 -0.04 1.49 1.24 1byeA1 ILE 112 HG13 -0.13 0.46 0.14 -0.04 1.21 1.64 1byeA1 ILE 112 HG23 -0.06 -0.02 -0.01 -0.04 0.93 0.79 1byeA1 ILE 112 HD13 -0.19 -0.02 -0.03 -0.04 0.88 0.60 1byeA1 LEU 113 H -0.07 0.88 -0.23 -0.55 8.37 8.41 1byeA1 LEU 113 HA -0.14 0.01 0.07 -0.75 4.35 3.53 1byeA1 LEU 113 HB2 -0.21 0.20 0.03 -0.04 1.64 1.62 1byeA1 LEU 113 HB3 -0.82 -0.07 -0.17 -0.04 1.64 0.53 1byeA1 LEU 113 HG -0.28 0.11 -0.12 -0.04 1.64 1.31 1byeA1 LEU 113 HD13 -0.90 -0.03 -0.18 -0.04 0.93 -0.22 1byeA1 LEU 113 HD23 -0.34 0.00 -0.18 -0.04 0.89 0.34 1byeA1 PHE 114 H 0.28 0.64 0.13 -0.55 8.34 8.84 1byeA1 PHE 114 HA 0.18 -0.09 0.78 -0.75 4.62 4.74 1byeA1 PHE 114 HB2 0.19 -0.00 0.04 -0.04 3.15 3.34 1byeA1 PHE 114 HB3 0.07 0.02 0.00 -0.04 3.06 3.11 1byeA1 PHE 114 HD2 0.09 0.01 -0.23 -0.04 7.28 7.11 1byeA1 PHE 114 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 1byeA1 PHE 114 HZ 0.02 0.03 -0.05 -0.04 7.32 7.27 1byeA1 GLN 115 H 0.18 0.89 -0.15 -0.55 8.47 8.85 1byeA1 GLN 115 HA 0.23 -0.08 0.40 -0.75 4.36 4.15 1byeA1 GLN 115 HB2 0.07 0.17 0.17 -0.04 2.15 2.51 1byeA1 GLN 115 HB3 0.08 -0.19 0.01 -0.04 2.02 1.88 1byeA1 GLN 115 HG2 0.17 0.07 0.04 -0.04 2.40 2.64 1byeA1 GLN 115 HG3 0.05 -0.12 -0.00 -0.04 2.39 2.29 1byeA1 GLN 115 HE21 0.12 0.01 0.03 -0.04 6.97 7.09 1byeA1 GLN 115 HE22 0.07 0.04 0.01 -0.04 7.69 7.76 1byeA1 VAL 116 H 0.04 0.61 0.01 -0.55 8.24 8.35 1byeA1 VAL 116 HA 0.03 0.02 0.37 -0.75 4.13 3.80 1byeA1 VAL 116 HB 0.01 0.04 -0.01 -0.04 2.12 2.12 1byeA1 VAL 116 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1byeA1 VAL 116 HG23 0.19 0.03 0.05 -0.04 0.95 1.18 1byeA1 LEU 117 H -0.04 0.40 -0.19 -0.55 8.37 8.00 1byeA1 LEU 117 HA -0.03 0.25 0.99 -0.75 4.35 4.81 1byeA1 LEU 117 HB2 0.01 -0.09 0.18 -0.04 1.64 1.70 1byeA1 LEU 117 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1byeA1 LEU 117 HG -0.07 -0.03 -0.06 -0.04 1.64 1.44 1byeA1 LEU 117 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 1byeA1 LEU 117 HD23 -0.03 0.04 -0.24 -0.04 0.89 0.62 1byeA1 ILE 118 H -0.10 0.17 0.18 -0.55 8.25 7.95 1byeA1 ILE 118 HA -0.10 0.02 0.23 -0.75 4.18 3.58 1byeA1 ILE 118 HB -1.22 0.05 0.10 -0.04 1.89 0.79 1byeA1 ILE 118 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 1byeA1 ILE 118 HG13 0.05 0.02 0.05 -0.04 1.21 1.28 1byeA1 ILE 118 HG23 -0.27 -0.02 -0.12 -0.04 0.93 0.48 1byeA1 ILE 118 HD13 0.42 -0.01 0.08 -0.04 0.88 1.33 1byeA1 SER 119 H -0.26 0.34 -0.58 -0.55 8.46 7.42 1byeA1 SER 119 HA -0.27 -0.07 -0.03 -0.75 4.49 3.36 1byeA1 SER 119 HB2 0.02 -0.12 0.13 -0.04 3.95 3.94 1byeA1 SER 119 HB3 -0.02 0.40 0.40 -0.04 3.93 4.67 1byeA1 PRO 120 HA -0.01 -0.33 -0.16 -0.51 4.44 3.43 1byeA1 PRO 120 HB2 -0.02 0.07 -0.07 -0.04 2.28 2.22 1byeA1 PRO 120 HB3 -0.01 0.02 -0.12 -0.04 2.02 1.88 1byeA1 PRO 120 HG2 -0.03 0.27 -0.06 -0.04 2.03 2.17 1byeA1 PRO 120 HG3 -0.01 -0.05 -0.06 -0.04 2.03 1.86 1byeA1 PRO 120 HD2 -0.09 -0.11 -0.60 -0.04 3.68 2.84 1byeA1 PRO 120 HD3 -0.04 0.38 0.11 -0.04 3.65 4.06 1byeA1 MET 121 H -0.06 0.41 -0.55 -0.55 8.47 7.72 1byeA1 MET 121 HA -0.01 -0.00 0.42 -0.75 4.52 4.18 1byeA1 MET 121 HB2 -0.05 0.26 0.12 -0.04 2.15 2.45 1byeA1 MET 121 HB3 -0.02 -0.07 -0.21 -0.04 2.03 1.69 1byeA1 MET 121 HG2 0.01 -0.09 0.02 -0.04 2.63 2.53 1byeA1 MET 121 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 1byeA1 MET 121 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.06 1byeA1 LEU 122 H -0.03 0.81 0.30 -0.55 8.37 8.91 1byeA1 LEU 122 HA 0.00 0.35 1.51 -0.75 4.35 5.46 1byeA1 LEU 122 HB2 0.03 -0.06 0.05 -0.04 1.64 1.62 1byeA1 LEU 122 HB3 0.02 -0.04 0.14 -0.04 1.64 1.72 1byeA1 LEU 122 HG -0.01 -0.00 -0.09 -0.04 1.64 1.50 1byeA1 LEU 122 HD13 -0.02 0.07 0.09 -0.04 0.93 1.03 1byeA1 LEU 122 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 1byeA1 GLY 123 H 0.01 -0.07 -0.00 -0.55 8.43 7.81 1byeA1 GLY 123 HA2 0.02 0.23 0.51 -0.51 4.01 4.25 1byeA1 GLY 123 HA3 0.02 -0.05 0.12 -0.51 4.01 3.59 1byeA1 GLY 124 H 0.01 -0.13 0.03 -0.55 8.43 7.79 1byeA1 GLY 124 HA2 0.00 0.13 0.29 -0.51 4.01 3.92 1byeA1 GLY 124 HA3 0.01 0.18 0.84 -0.51 4.01 4.52 1byeA1 THR 125 H 0.01 -0.00 -0.01 -0.55 8.28 7.73 1byeA1 THR 125 HA 0.01 0.24 0.54 -0.75 4.39 4.43 1byeA1 THR 125 HB 0.02 -0.00 -0.09 -0.04 4.32 4.21 1byeA1 THR 125 HG23 0.01 0.03 -0.23 -0.04 1.22 0.99 1byeA1 THR 126 H 0.02 0.23 0.19 -0.55 8.28 8.17 1byeA1 THR 126 HA 0.05 0.21 0.88 -0.75 4.39 4.78 1byeA1 THR 126 HB 0.04 -0.05 0.08 -0.04 4.32 4.34 1byeA1 THR 126 HG23 0.06 -0.06 -0.36 -0.04 1.22 0.82 1byeA1 ASP 127 H 0.06 0.22 0.10 -0.55 8.40 8.24 1byeA1 ASP 127 HA 0.02 0.19 0.69 -0.75 4.63 4.78 1byeA1 ASP 127 HB2 0.03 0.13 0.13 -0.04 2.71 2.96 1byeA1 ASP 127 HB3 0.02 -0.10 0.27 -0.04 2.70 2.85 1byeA1 GLN 128 H 0.02 0.39 0.19 -0.55 8.47 8.53 1byeA1 GLN 128 HA -0.00 0.05 0.37 -0.75 4.36 4.02 1byeA1 GLN 128 HB2 0.03 0.10 0.14 -0.04 2.15 2.38 1byeA1 GLN 128 HB3 0.01 0.03 0.15 -0.04 2.02 2.17 1byeA1 GLN 128 HG2 0.01 0.06 0.06 -0.04 2.40 2.49 1byeA1 GLN 128 HG3 -0.01 -0.07 0.19 -0.04 2.39 2.45 1byeA1 GLN 128 HE21 0.08 0.05 -0.00 -0.04 6.97 7.06 1byeA1 GLN 128 HE22 -0.03 -0.03 0.05 -0.04 7.69 7.64 1byeA1 LYS 129 H -0.01 0.00 -0.47 -0.55 8.42 7.39 1byeA1 LYS 129 HA -0.03 0.20 0.30 -0.75 4.32 4.04 1byeA1 LYS 129 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.81 1byeA1 LYS 129 HB3 -0.02 0.06 -0.13 -0.04 1.79 1.66 1byeA1 LYS 129 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.43 1byeA1 LYS 129 HG3 -0.02 0.02 -0.13 -0.04 1.46 1.29 1byeA1 LYS 129 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 1byeA1 LYS 129 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1byeA1 LYS 129 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 1byeA1 LYS 129 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 1byeA1 VAL 130 H -0.02 0.03 0.03 -0.55 8.24 7.73 1byeA1 VAL 130 HA -0.04 0.12 0.74 -0.75 4.13 4.20 1byeA1 VAL 130 HB 0.00 0.11 0.15 -0.04 2.12 2.34 1byeA1 VAL 130 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 1byeA1 VAL 130 HG23 -0.01 -0.00 0.09 -0.04 0.95 0.98 1byeA1 VAL 131 H -0.03 0.61 -0.04 -0.55 8.24 8.23 1byeA1 VAL 131 HA -0.13 0.03 0.39 -0.75 4.13 3.66 1byeA1 VAL 131 HB -0.10 0.02 0.05 -0.04 2.12 2.05 1byeA1 VAL 131 HG13 -0.41 0.01 -0.08 -0.04 0.97 0.45 1byeA1 VAL 131 HG23 0.01 0.10 -0.09 -0.04 0.95 0.93 1byeA1 ASP 132 H -0.10 0.59 -0.13 -0.55 8.40 8.21 1byeA1 ASP 132 HA -0.15 0.01 0.54 -0.75 4.63 4.27 1byeA1 ASP 132 HB2 -0.06 0.11 0.27 -0.04 2.71 2.99 1byeA1 ASP 132 HB3 -0.06 -0.03 0.03 -0.04 2.70 2.60 1byeA1 GLU 133 H -0.08 0.30 -0.38 -0.55 8.60 7.89 1byeA1 GLU 133 HA -0.06 0.05 0.28 -0.75 4.29 3.80 1byeA1 GLU 133 HB2 -0.04 -0.06 0.10 -0.04 2.09 2.04 1byeA1 GLU 133 HB3 -0.04 0.13 0.15 -0.04 1.99 2.18 1byeA1 GLU 133 HG2 -0.04 -0.08 0.22 -0.04 2.34 2.39 1byeA1 GLU 133 HG3 -0.06 0.08 -0.10 -0.04 2.34 2.22 1byeA1 ASN 134 H -0.09 0.60 -0.01 -0.55 8.53 8.48 1byeA1 ASN 134 HA -0.08 0.10 0.92 -0.75 4.76 4.95 1byeA1 ASN 134 HB2 -0.09 0.02 0.13 -0.04 2.88 2.91 1byeA1 ASN 134 HB3 -0.09 0.01 0.22 -0.04 2.79 2.89 1byeA1 ASN 134 HD21 -0.05 -0.03 -0.01 -0.04 7.03 6.90 1byeA1 ASN 134 HD22 -0.06 0.20 0.03 -0.04 7.74 7.87 1byeA1 LEU 135 H -0.16 0.62 -0.01 -0.55 8.37 8.27 1byeA1 LEU 135 HA -0.16 0.00 0.47 -0.75 4.35 3.91 1byeA1 LEU 135 HB2 -0.28 0.42 0.31 -0.04 1.64 2.05 1byeA1 LEU 135 HB3 -0.16 0.06 0.21 -0.04 1.64 1.70 1byeA1 LEU 135 HG -0.12 -0.04 0.03 -0.04 1.64 1.47 1byeA1 LEU 135 HD13 -0.21 -0.01 0.07 -0.04 0.93 0.75 1byeA1 LEU 135 HD23 -0.33 -0.01 -0.01 -0.04 0.89 0.50 1byeA1 GLU 136 H -0.08 0.39 -0.28 -0.55 8.60 8.08 1byeA1 GLU 136 HA -0.05 0.01 -0.02 -0.75 4.29 3.47 1byeA1 GLU 136 HB2 -0.04 0.04 -0.17 -0.04 2.09 1.87 1byeA1 GLU 136 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 1byeA1 GLU 136 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 1byeA1 GLU 136 HG3 -0.06 0.24 0.15 -0.04 2.34 2.63 1byeA1 LYS 137 H -0.08 0.23 -0.29 -0.55 8.42 7.73 1byeA1 LYS 137 HA -0.07 0.02 0.58 -0.75 4.32 4.10 1byeA1 LYS 137 HB2 -0.07 0.10 0.23 -0.04 1.87 2.09 1byeA1 LYS 137 HB3 -0.09 0.05 0.11 -0.04 1.79 1.82 1byeA1 LYS 137 HG2 -0.07 -0.03 0.05 -0.04 1.46 1.37 1byeA1 LYS 137 HG3 -0.06 -0.02 0.09 -0.04 1.46 1.44 1byeA1 LYS 137 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 1byeA1 LYS 137 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 1byeA1 LYS 137 HE2 -0.05 0.02 0.04 -0.04 2.99 2.97 1byeA1 LYS 137 HE3 -0.06 0.02 0.10 -0.04 2.99 3.01 1byeA1 LEU 138 H -0.12 0.72 -0.20 -0.55 8.37 8.22 1byeA1 LEU 138 HA -0.20 -0.03 0.43 -0.75 4.35 3.80 1byeA1 LEU 138 HB2 -0.19 0.01 -0.04 -0.04 1.64 1.39 1byeA1 LEU 138 HB3 -0.17 0.17 0.18 -0.04 1.64 1.79 1byeA1 LEU 138 HG -0.28 0.01 -0.10 -0.04 1.64 1.22 1byeA1 LEU 138 HD13 -0.22 -0.02 -0.10 -0.04 0.93 0.55 1byeA1 LEU 138 HD23 -0.52 -0.01 0.02 -0.04 0.89 0.33 1byeA1 LYS 139 H -0.08 0.48 -0.02 -0.55 8.42 8.24 1byeA1 LYS 139 HA -0.08 0.00 0.34 -0.75 4.32 3.82 1byeA1 LYS 139 HB2 0.02 0.09 -0.01 -0.04 1.87 1.92 1byeA1 LYS 139 HB3 0.15 -0.04 0.06 -0.04 1.79 1.92 1byeA1 LYS 139 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1byeA1 LYS 139 HG3 -0.02 0.01 -0.16 -0.04 1.46 1.25 1byeA1 LYS 139 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1byeA1 LYS 139 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1byeA1 LYS 139 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 1byeA1 LYS 139 HE3 0.23 0.01 0.02 -0.04 2.99 3.21 1byeA1 LYS 140 H -0.08 0.33 -0.54 -0.55 8.42 7.58 1byeA1 LYS 140 HA -0.03 0.02 0.51 -0.75 4.32 4.06 1byeA1 LYS 140 HB2 -0.05 0.15 0.24 -0.04 1.87 2.16 1byeA1 LYS 140 HB3 -0.07 0.04 0.06 -0.04 1.79 1.78 1byeA1 LYS 140 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.36 1byeA1 LYS 140 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.39 1byeA1 LYS 140 HD2 -0.03 0.02 0.00 -0.04 1.69 1.65 1byeA1 LYS 140 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.58 1byeA1 LYS 140 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1byeA1 LYS 140 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 1byeA1 VAL 141 H -0.14 0.52 0.06 -0.55 8.24 8.13 1byeA1 VAL 141 HA -0.14 -0.01 0.59 -0.75 4.13 3.82 1byeA1 VAL 141 HB -0.22 0.08 0.24 -0.04 2.12 2.18 1byeA1 VAL 141 HG13 -0.40 -0.02 -0.17 -0.04 0.97 0.34 1byeA1 VAL 141 HG23 -0.11 0.03 0.12 -0.04 0.95 0.95 1byeA1 LEU 142 H -0.29 0.65 -0.09 -0.55 8.37 8.10 1byeA1 LEU 142 HA -0.31 -0.06 0.34 -0.75 4.35 3.57 1byeA1 LEU 142 HB2 -0.80 0.16 0.11 -0.04 1.64 1.08 1byeA1 LEU 142 HB3 -1.21 -0.05 -0.01 -0.04 1.64 0.34 1byeA1 LEU 142 HG -0.30 0.38 0.06 -0.04 1.64 1.74 1byeA1 LEU 142 HD13 -0.22 -0.02 -0.15 -0.04 0.93 0.50 1byeA1 LEU 142 HD23 -0.10 -0.04 -0.03 -0.04 0.89 0.69 1byeA1 GLU 143 H -0.19 0.39 -0.25 -0.55 8.60 8.01 1byeA1 GLU 143 HA 0.09 -0.04 0.21 -0.75 4.29 3.79 1byeA1 GLU 143 HB2 0.02 0.08 0.06 -0.04 2.09 2.21 1byeA1 GLU 143 HB3 0.08 -0.05 0.03 -0.04 1.99 2.00 1byeA1 GLU 143 HG2 0.10 0.27 0.17 -0.04 2.34 2.83 1byeA1 GLU 143 HG3 0.07 -0.04 0.07 -0.04 2.34 2.40 1byeA1 VAL 144 H 0.00 0.29 -0.22 -0.55 8.24 7.76 1byeA1 VAL 144 HA 0.10 -0.02 0.51 -0.75 4.13 3.97 1byeA1 VAL 144 HB 0.14 0.11 0.20 -0.04 2.12 2.54 1byeA1 VAL 144 HG13 0.28 -0.02 -0.06 -0.04 0.97 1.13 1byeA1 VAL 144 HG23 0.03 0.01 0.07 -0.04 0.95 1.01 1byeA1 TYR 145 H 0.46 0.24 0.01 -0.55 8.29 8.46 1byeA1 TYR 145 HA -0.08 -0.10 0.37 -0.75 4.56 4.00 1byeA1 TYR 145 HB2 -0.08 0.19 0.20 -0.04 3.06 3.34 1byeA1 TYR 145 HB3 -0.22 -0.06 0.03 -0.04 2.98 2.69 1byeA1 TYR 145 HD2 0.04 -0.03 0.01 -0.04 7.15 7.13 1byeA1 TYR 145 HE2 0.08 -0.04 -0.06 -0.04 6.85 6.79 1byeA1 GLU 146 H 0.05 0.41 -0.27 -0.55 8.60 8.24 1byeA1 GLU 146 HA 0.04 -0.09 0.09 -0.75 4.29 3.58 1byeA1 GLU 146 HB2 0.19 -0.09 -0.03 -0.04 2.09 2.12 1byeA1 GLU 146 HB3 0.10 0.11 0.03 -0.04 1.99 2.19 1byeA1 GLU 146 HG2 0.08 0.00 -0.04 -0.04 2.34 2.34 1byeA1 GLU 146 HG3 -0.06 0.07 -0.04 -0.04 2.34 2.27 1byeA1 ALA 147 H 0.05 0.69 -0.06 -0.55 8.40 8.53 1byeA1 ALA 147 HA -0.03 -0.08 0.35 -0.75 4.34 3.83 1byeA1 ALA 147 HB3 0.04 -0.06 0.15 -0.04 1.41 1.50 1byeA1 ARG 148 H 0.04 0.61 -0.07 -0.55 8.46 8.49 1byeA1 ARG 148 HA -0.04 -0.06 0.03 -0.75 4.34 3.51 1byeA1 ARG 148 HB2 0.15 -0.10 0.00 -0.04 1.90 1.91 1byeA1 ARG 148 HB3 -0.19 0.04 0.01 -0.04 1.80 1.61 1byeA1 ARG 148 HG2 -1.45 -0.10 -0.04 -0.04 1.67 0.04 1byeA1 ARG 148 HG3 -0.59 0.12 -0.20 -0.04 1.67 0.96 1byeA1 ARG 148 HD2 -0.27 0.01 0.03 -0.04 3.22 2.95 1byeA1 ARG 148 HD3 -0.06 -0.06 0.02 -0.04 3.22 3.08 1byeA1 LEU 149 H -0.15 0.62 -0.30 -0.55 8.37 7.99 1byeA1 LEU 149 HA -0.18 0.16 0.69 -0.75 4.35 4.27 1byeA1 LEU 149 HB2 -0.05 -0.06 0.08 -0.04 1.64 1.57 1byeA1 LEU 149 HB3 -0.13 0.15 0.11 -0.04 1.64 1.74 1byeA1 LEU 149 HG -0.43 0.04 -0.10 -0.04 1.64 1.11 1byeA1 LEU 149 HD13 -0.65 -0.03 -0.04 -0.04 0.93 0.16 1byeA1 LEU 149 HD23 -0.65 -0.01 -0.32 -0.04 0.89 -0.14 1byeA1 THR 150 H -0.09 -0.02 -0.28 -0.55 8.28 7.34 1byeA1 THR 150 HA 0.05 0.05 0.07 -0.75 4.39 3.81 1byeA1 THR 150 HB -0.11 -0.06 0.03 -0.04 4.32 4.15 1byeA1 THR 150 HG23 -0.32 -0.05 0.14 -0.04 1.22 0.95 1byeA1 LYS 151 H -0.07 0.06 0.17 -0.55 8.42 8.02 1byeA1 LYS 151 HA -0.02 0.03 0.65 -0.75 4.32 4.22 1byeA1 LYS 151 HB2 -0.04 0.05 0.13 -0.04 1.87 1.97 1byeA1 LYS 151 HB3 -0.06 0.12 0.05 -0.04 1.79 1.86 1byeA1 LYS 151 HG2 0.00 -0.04 0.02 -0.04 1.46 1.39 1byeA1 LYS 151 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.43 1byeA1 LYS 151 HD2 0.00 -0.06 0.04 -0.04 1.69 1.63 1byeA1 LYS 151 HD3 -0.01 0.05 0.05 -0.04 1.68 1.73 1byeA1 LYS 151 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.97 1byeA1 LYS 151 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1byeA1 CYS 152 H -0.06 0.18 0.00 -0.55 8.50 8.07 1byeA1 CYS 152 HA -0.05 0.00 0.76 -0.75 4.58 4.54 1byeA1 CYS 152 HB2 -0.21 0.15 0.04 -0.04 2.97 2.91 1byeA1 CYS 152 HB3 -0.16 0.26 0.10 -0.04 2.97 3.13 1byeA1 LYS 153 H -0.02 0.06 0.18 -0.55 8.42 8.08 1byeA1 LYS 153 HA -0.09 0.09 0.72 -0.75 4.32 4.28 1byeA1 LYS 153 HB2 0.06 -0.10 0.32 -0.04 1.87 2.10 1byeA1 LYS 153 HB3 -0.26 0.01 0.07 -0.04 1.79 1.57 1byeA1 LYS 153 HG2 -0.03 0.04 0.05 -0.04 1.46 1.48 1byeA1 LYS 153 HG3 0.02 -0.07 0.11 -0.04 1.46 1.48 1byeA1 LYS 153 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 1byeA1 LYS 153 HD3 0.04 0.04 0.06 -0.04 1.68 1.77 1byeA1 LYS 153 HE2 -0.11 0.04 0.04 -0.04 2.99 2.92 1byeA1 LYS 153 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1byeA1 TYR 154 H 0.05 0.21 0.04 -0.55 8.29 8.04 1byeA1 TYR 154 HA 0.14 0.17 0.50 -0.75 4.56 4.62 1byeA1 TYR 154 HB2 -0.20 0.13 -0.37 -0.04 3.06 2.58 1byeA1 TYR 154 HB3 -0.08 -0.31 0.04 -0.04 2.98 2.58 1byeA1 TYR 154 HD2 -0.01 0.01 -0.23 -0.04 7.15 6.88 1byeA1 TYR 154 HE2 -0.04 0.05 -0.03 -0.04 6.85 6.79 1byeA1 LEU 155 H 0.08 0.03 0.05 -0.55 8.37 7.98 1byeA1 LEU 155 HA -0.76 0.17 0.31 -0.75 4.35 3.32 1byeA1 LEU 155 HB2 -0.23 -0.06 0.08 -0.04 1.64 1.39 1byeA1 LEU 155 HB3 -0.49 -0.02 0.04 -0.04 1.64 1.13 1byeA1 LEU 155 HG -1.22 0.01 -0.02 -0.04 1.64 0.37 1byeA1 LEU 155 HD13 -1.17 0.03 -0.08 -0.04 0.93 -0.33 1byeA1 LEU 155 HD23 -0.39 -0.01 -0.07 -0.04 0.89 0.38 1byeA1 ALA 156 H -0.46 0.04 -0.08 -0.55 8.40 7.36 1byeA1 ALA 156 HA -0.67 0.16 -0.30 -0.75 4.34 2.78 1byeA1 ALA 156 HB3 -0.22 -0.03 -0.03 -0.04 1.41 1.08 1byeA1 GLY 157 H -0.40 0.60 -0.33 -0.55 8.43 7.75 1byeA1 GLY 157 HA2 -0.05 0.08 0.50 -0.51 4.01 4.03 1byeA1 GLY 157 HA3 -0.55 -0.02 0.00 -0.51 4.01 2.94 1byeA1 ASP 158 H 0.21 0.11 0.15 -0.55 8.40 8.33 1byeA1 ASP 158 HA 0.15 0.03 0.65 -0.75 4.63 4.71 1byeA1 ASP 158 HB2 0.13 0.04 0.13 -0.04 2.71 2.97 1byeA1 ASP 158 HB3 0.08 0.02 0.24 -0.04 2.70 3.00 1byeA1 PHE 159 H 0.60 -0.02 0.04 -0.55 8.34 8.41 1byeA1 PHE 159 HA -0.07 0.09 0.66 -0.75 4.62 4.55 1byeA1 PHE 159 HB2 -0.11 0.34 -0.03 -0.04 3.15 3.31 1byeA1 PHE 159 HB3 -0.04 -0.03 0.09 -0.04 3.06 3.03 1byeA1 PHE 159 HD2 -0.04 0.01 -0.05 -0.04 7.28 7.17 1byeA1 PHE 159 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.28 1byeA1 PHE 159 HZ 0.00 0.11 0.04 -0.04 7.32 7.43 1byeA1 LEU 160 H -0.36 0.10 0.14 -0.55 8.37 7.71 1byeA1 LEU 160 HA -1.01 0.04 0.68 -0.75 4.35 3.30 1byeA1 LEU 160 HB2 -1.05 0.04 0.10 -0.04 1.64 0.69 1byeA1 LEU 160 HB3 -0.33 0.01 0.09 -0.04 1.64 1.36 1byeA1 LEU 160 HG -0.26 -0.17 0.15 -0.04 1.64 1.32 1byeA1 LEU 160 HD13 -0.10 0.01 0.02 -0.04 0.93 0.82 1byeA1 LEU 160 HD23 -0.10 0.01 -0.17 -0.04 0.89 0.58 1byeA1 SER 161 H -0.17 0.29 0.22 -0.55 8.46 8.25 1byeA1 SER 161 HA 0.03 0.30 0.81 -0.75 4.49 4.88 1byeA1 SER 161 HB2 0.04 -0.13 0.05 -0.04 3.95 3.86 1byeA1 SER 161 HB3 0.16 0.18 0.02 -0.04 3.93 4.25 1byeA1 LEU 162 H 0.05 0.48 0.12 -0.55 8.37 8.47 1byeA1 LEU 162 HA 0.04 0.08 0.54 -0.75 4.35 4.26 1byeA1 LEU 162 HB2 0.07 0.08 0.08 -0.04 1.64 1.84 1byeA1 LEU 162 HB3 0.09 -0.10 0.02 -0.04 1.64 1.61 1byeA1 LEU 162 HG 0.05 0.01 0.02 -0.04 1.64 1.68 1byeA1 LEU 162 HD13 0.07 0.09 -0.13 -0.04 0.93 0.92 1byeA1 LEU 162 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.90 1byeA1 ALA 163 H 0.11 0.17 -0.03 -0.55 8.40 8.10 1byeA1 ALA 163 HA 0.18 0.09 0.29 -0.75 4.34 4.15 1byeA1 ALA 163 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 1byeA1 ASP 164 H 0.01 0.13 -0.13 -0.55 8.40 7.86 1byeA1 ASP 164 HA 0.00 0.05 0.35 -0.75 4.63 4.28 1byeA1 ASP 164 HB2 0.00 0.07 0.01 -0.04 2.71 2.76 1byeA1 ASP 164 HB3 0.04 0.08 0.09 -0.04 2.70 2.87 1byeA1 LEU 165 H 0.05 0.55 0.11 -0.55 8.37 8.53 1byeA1 LEU 165 HA 0.03 0.09 0.60 -0.75 4.35 4.32 1byeA1 LEU 165 HB2 0.04 0.04 0.24 -0.04 1.64 1.92 1byeA1 LEU 165 HB3 0.04 -0.02 -0.07 -0.04 1.64 1.56 1byeA1 LEU 165 HG -0.01 0.04 0.06 -0.04 1.64 1.69 1byeA1 LEU 165 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 1byeA1 LEU 165 HD23 -0.02 0.03 0.01 -0.04 0.89 0.86 1byeA1 ASN 166 H 0.16 0.42 -0.16 -0.55 8.53 8.41 1byeA1 ASN 166 HA 0.16 0.06 0.48 -0.75 4.76 4.70 1byeA1 ASN 166 HB2 0.24 0.16 -0.03 -0.04 2.88 3.20 1byeA1 ASN 166 HB3 0.19 -0.05 -0.02 -0.04 2.79 2.88 1byeA1 ASN 166 HD21 0.10 0.02 -0.10 -0.04 7.03 7.02 1byeA1 ASN 166 HD22 0.14 -0.03 -0.14 -0.04 7.74 7.67 1byeA1 HIS 167 H 0.44 0.34 -0.59 -0.55 8.41 8.06 1byeA1 HIS 167 HA 0.19 -0.01 0.60 -0.75 4.63 4.66 1byeA1 HIS 167 HB2 0.27 0.41 0.06 -0.04 3.26 3.96 1byeA1 HIS 167 HB3 0.22 -0.06 0.03 -0.04 3.20 3.34 1byeA1 HIS 167 HD2 -0.02 0.02 -0.00 -0.04 6.97 6.92 1byeA1 HIS 167 HE1 0.22 0.00 0.05 -0.04 7.75 7.98 1byeA1 VAL 168 H 0.26 0.54 -0.19 -0.55 8.24 8.30 1byeA1 VAL 168 HA 0.82 0.08 0.14 -0.75 4.13 4.41 1byeA1 VAL 168 HB 0.16 0.03 0.20 -0.04 2.12 2.47 1byeA1 VAL 168 HG13 0.05 0.01 -0.07 -0.04 0.97 0.92 1byeA1 VAL 168 HG23 0.03 0.01 0.18 -0.04 0.95 1.12 1byeA1 SER 169 H 0.23 0.15 -0.03 -0.55 8.46 8.27 1byeA1 SER 169 HA 0.21 0.14 0.39 -0.75 4.49 4.49 1byeA1 SER 169 HB2 0.20 0.07 0.05 -0.04 3.95 4.23 1byeA1 SER 169 HB3 0.25 -0.11 0.01 -0.04 3.93 4.04 1byeA1 VAL 170 H 0.21 0.17 -0.36 -0.55 8.24 7.71 1byeA1 VAL 170 HA -0.10 0.05 0.01 -0.75 4.13 3.33 1byeA1 VAL 170 HB -0.09 -0.02 -0.05 -0.04 2.12 1.92 1byeA1 VAL 170 HG13 0.19 -0.00 -0.07 -0.04 0.97 1.04 1byeA1 VAL 170 HG23 0.27 0.02 -0.06 -0.04 0.95 1.14 1byeA1 THR 171 H 0.13 0.36 -0.16 -0.55 8.28 8.06 1byeA1 THR 171 HA -0.07 -0.01 0.46 -0.75 4.39 4.01 1byeA1 THR 171 HB -1.60 0.13 0.07 -0.04 4.32 2.88 1byeA1 THR 171 HG23 -0.90 -0.02 0.02 -0.04 1.22 0.27 1byeA1 LEU 172 H 0.15 0.40 -0.58 -0.55 8.37 7.78 1byeA1 LEU 172 HA 0.30 0.03 0.08 -0.75 4.35 4.01 1byeA1 LEU 172 HB2 0.19 0.19 0.23 -0.04 1.64 2.21 1byeA1 LEU 172 HB3 0.19 -0.04 -0.02 -0.04 1.64 1.73 1byeA1 LEU 172 HG 0.59 0.18 0.02 -0.04 1.64 2.38 1byeA1 LEU 172 HD13 0.18 -0.02 -0.10 -0.04 0.93 0.94 1byeA1 LEU 172 HD23 0.23 -0.01 -0.02 -0.04 0.89 1.05 1byeA1 CYS 173 H 0.06 0.36 0.05 -0.55 8.50 8.42 1byeA1 CYS 173 HA 0.00 0.04 0.34 -0.75 4.58 4.21 1byeA1 CYS 173 HB2 -0.20 0.01 0.16 -0.04 2.97 2.89 1byeA1 CYS 173 HB3 -0.36 -0.05 0.01 -0.04 2.97 2.53 1byeA1 LEU 174 H -0.09 0.84 -0.26 -0.55 8.37 8.32 1byeA1 LEU 174 HA -0.15 -0.13 0.35 -0.75 4.35 3.67 1byeA1 LEU 174 HB2 -0.17 -0.11 0.05 -0.04 1.64 1.37 1byeA1 LEU 174 HB3 -0.11 0.20 0.17 -0.04 1.64 1.85 1byeA1 LEU 174 HG -0.51 0.04 -0.18 -0.04 1.64 0.95 1byeA1 LEU 174 HD13 -0.17 0.02 -0.12 -0.04 0.93 0.62 1byeA1 LEU 174 HD23 -0.21 -0.03 -0.01 -0.04 0.89 0.60 1byeA1 PHE 175 H 0.37 0.74 -0.15 -0.55 8.34 8.75 1byeA1 PHE 175 HA -0.03 -0.04 0.47 -0.75 4.62 4.26 1byeA1 PHE 175 HB2 0.06 0.15 0.14 -0.04 3.15 3.46 1byeA1 PHE 175 HB3 0.04 -0.08 0.11 -0.04 3.06 3.09 1byeA1 PHE 175 HD2 -0.02 0.22 0.10 -0.04 7.28 7.54 1byeA1 PHE 175 HE2 -0.31 -0.05 -0.01 -0.04 7.38 6.96 1byeA1 PHE 175 HZ -0.18 -0.08 -0.03 -0.04 7.32 6.98 1byeA1 ALA 176 H 0.05 0.50 -0.18 -0.55 8.40 8.23 1byeA1 ALA 176 HA 0.03 0.00 0.66 -0.75 4.34 4.28 1byeA1 ALA 176 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 1byeA1 THR 177 H -0.10 0.48 -0.17 -0.55 8.28 7.94 1byeA1 THR 177 HA -0.10 0.19 0.40 -0.75 4.39 4.13 1byeA1 THR 177 HB -0.05 -0.05 0.04 -0.04 4.32 4.22 1byeA1 THR 177 HG23 -0.06 0.03 -0.16 -0.04 1.22 0.99 1byeA1 PRO 178 HA -0.24 0.17 0.14 -0.51 4.44 4.00 1byeA1 PRO 178 HB2 -0.43 -0.02 0.16 -0.04 2.28 1.94 1byeA1 PRO 178 HB3 -0.22 0.07 0.10 -0.04 2.02 1.92 1byeA1 PRO 178 HG2 -0.57 -0.02 0.12 -0.04 2.03 1.51 1byeA1 PRO 178 HG3 -0.22 0.07 0.09 -0.04 2.03 1.93 1byeA1 PRO 178 HD2 -0.29 0.06 0.21 -0.04 3.68 3.62 1byeA1 PRO 178 HD3 -0.18 0.27 0.20 -0.04 3.65 3.90 1byeA1 TYR 179 H -0.36 0.16 -0.55 -0.55 8.29 7.00 1byeA1 TYR 179 HA -0.09 0.12 0.24 -0.75 4.56 4.08 1byeA1 TYR 179 HB2 -0.13 0.06 0.06 -0.04 3.06 3.02 1byeA1 TYR 179 HB3 -0.10 -0.03 0.17 -0.04 2.98 2.98 1byeA1 TYR 179 HD2 -0.07 0.04 -0.06 -0.04 7.15 7.01 1byeA1 TYR 179 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 1byeA1 ALA 180 H -0.20 0.41 -0.26 -0.55 8.40 7.81 1byeA1 ALA 180 HA -0.41 0.08 0.43 -0.75 4.34 3.70 1byeA1 ALA 180 HB3 -0.88 0.16 -0.06 -0.04 1.41 0.58 1byeA1 SER 181 H -0.09 0.15 -0.22 -0.55 8.46 7.75 1byeA1 SER 181 HA -0.01 0.15 0.67 -0.75 4.49 4.54 1byeA1 SER 181 HB2 -0.02 0.07 0.09 -0.04 3.95 4.05 1byeA1 SER 181 HB3 -0.01 0.04 0.10 -0.04 3.93 4.02 1byeA1 VAL 182 H -0.04 0.31 -0.34 -0.55 8.24 7.62 1byeA1 VAL 182 HA 0.07 0.05 -0.22 -0.75 4.13 3.27 1byeA1 VAL 182 HB 0.10 -0.01 0.04 -0.04 2.12 2.20 1byeA1 VAL 182 HG13 0.02 0.05 0.02 -0.04 0.97 1.02 1byeA1 VAL 182 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.80 1byeA1 LEU 183 H 0.04 0.16 -0.39 -0.55 8.37 7.64 1byeA1 LEU 183 HA 0.31 0.07 0.55 -0.75 4.35 4.53 1byeA1 LEU 183 HB2 0.18 0.11 -0.08 -0.04 1.64 1.81 1byeA1 LEU 183 HB3 0.24 -0.05 0.02 -0.04 1.64 1.82 1byeA1 LEU 183 HG 0.02 -0.07 -0.04 -0.04 1.64 1.50 1byeA1 LEU 183 HD13 0.07 0.05 -0.04 -0.04 0.93 0.97 1byeA1 LEU 183 HD23 0.21 -0.00 -0.06 -0.04 0.89 0.99 1byeA1 ASP 184 H 0.09 0.58 -0.21 -0.55 8.40 8.32 1byeA1 ASP 184 HA 0.11 0.07 0.64 -0.75 4.63 4.70 1byeA1 ASP 184 HB2 0.03 0.09 0.11 -0.04 2.71 2.90 1byeA1 ASP 184 HB3 0.04 -0.04 0.08 -0.04 2.70 2.74 1byeA1 ALA 185 H 0.03 0.40 -0.28 -0.55 8.40 8.00 1byeA1 ALA 185 HA -0.16 0.06 0.12 -0.75 4.34 3.60 1byeA1 ALA 185 HB3 -0.50 0.01 0.06 -0.04 1.41 0.93 1byeA1 TYR 186 H 0.14 0.17 -0.73 -0.55 8.29 7.32 1byeA1 TYR 186 HA 0.08 0.18 0.67 -0.75 4.56 4.73 1byeA1 TYR 186 HB2 0.10 -0.03 0.17 -0.04 3.06 3.26 1byeA1 TYR 186 HB3 0.08 -0.05 0.01 -0.04 2.98 2.97 1byeA1 TYR 186 HD2 0.04 0.02 -0.01 -0.04 7.15 7.15 1byeA1 TYR 186 HE2 0.00 0.06 0.01 -0.04 6.85 6.89 1byeA1 PRO 187 HA 0.13 0.05 0.09 -0.51 4.44 4.20 1byeA1 PRO 187 HB2 0.23 -0.02 0.13 -0.04 2.28 2.58 1byeA1 PRO 187 HB3 0.05 0.03 0.04 -0.04 2.02 2.09 1byeA1 PRO 187 HG2 0.08 0.04 0.05 -0.04 2.03 2.16 1byeA1 PRO 187 HG3 0.06 0.08 0.07 -0.04 2.03 2.20 1byeA1 PRO 187 HD2 0.11 0.14 0.04 -0.04 3.68 3.92 1byeA1 PRO 187 HD3 0.04 0.24 -0.37 -0.04 3.65 3.52 1byeA1 HIS 188 H 0.44 0.18 0.12 -0.55 8.41 8.61 1byeA1 HIS 188 HA 0.07 0.01 0.81 -0.75 4.63 4.77 1byeA1 HIS 188 HB2 0.04 -0.08 0.06 -0.04 3.26 3.24 1byeA1 HIS 188 HB3 -0.01 0.35 0.20 -0.04 3.20 3.70 1byeA1 HIS 188 HD2 -0.01 0.26 0.24 -0.04 6.97 7.42 1byeA1 HIS 188 HE1 0.02 -0.05 0.04 -0.04 7.75 7.72 1byeA1 VAL 189 H 0.23 0.49 0.03 -0.55 8.24 8.43 1byeA1 VAL 189 HA 0.11 0.13 0.80 -0.75 4.13 4.42 1byeA1 VAL 189 HB 0.18 0.11 0.15 -0.04 2.12 2.52 1byeA1 VAL 189 HG13 0.32 -0.01 -0.08 -0.04 0.97 1.16 1byeA1 VAL 189 HG23 -0.14 -0.00 -0.08 -0.04 0.95 0.69 1byeA1 LYS 190 H 0.25 0.35 -0.17 -0.55 8.42 8.30 1byeA1 LYS 190 HA 0.35 -0.02 0.24 -0.75 4.32 4.14 1byeA1 LYS 190 HB2 0.21 0.13 -0.04 -0.04 1.87 2.13 1byeA1 LYS 190 HB3 0.15 0.19 0.07 -0.04 1.79 2.16 1byeA1 LYS 190 HG2 0.13 -0.01 -0.05 -0.04 1.46 1.49 1byeA1 LYS 190 HG3 0.20 -0.05 -0.06 -0.04 1.46 1.50 1byeA1 LYS 190 HD2 0.24 -0.03 -0.23 -0.04 1.69 1.63 1byeA1 LYS 190 HD3 0.16 -0.00 -0.21 -0.04 1.68 1.58 1byeA1 LYS 190 HE2 0.25 -0.02 -0.05 -0.04 2.99 3.13 1byeA1 LYS 190 HE3 0.26 0.01 -0.09 -0.04 2.99 3.12 1byeA1 ALA 191 H 0.15 0.44 -0.16 -0.55 8.40 8.29 1byeA1 ALA 191 HA 0.07 0.00 0.40 -0.75 4.34 4.06 1byeA1 ALA 191 HB3 0.03 0.01 0.16 -0.04 1.41 1.57 1byeA1 TRP 192 H 0.33 0.38 -0.11 -0.55 7.97 8.01 1byeA1 TRP 192 HA -0.08 -0.04 0.21 -0.75 4.62 3.95 1byeA1 TRP 192 HB2 -0.09 0.11 0.15 -0.04 3.23 3.36 1byeA1 TRP 192 HB3 0.04 0.18 0.16 -0.04 3.23 3.56 1byeA1 TRP 192 HD1 -0.12 0.02 0.05 -0.04 7.22 7.12 1byeA1 TRP 192 HE1 -0.15 -0.22 0.03 -0.04 10.20 9.82 1byeA1 TRP 192 HE3 0.25 0.26 -0.05 -0.04 7.59 8.00 1byeA1 TRP 192 HZ2 -0.50 -0.08 0.02 -0.04 7.44 6.84 1byeA1 TRP 192 HZ3 0.25 -0.02 -0.05 -0.04 7.13 7.27 1byeA1 TRP 192 HH2 0.14 -0.04 -0.02 -0.04 7.19 7.22 1byeA1 TRP 193 H 0.68 0.60 -0.26 -0.55 7.97 8.44 1byeA1 TRP 193 HA -0.65 0.05 0.74 -0.75 4.62 4.01 1byeA1 TRP 193 HB2 0.27 -0.04 0.04 -0.04 3.23 3.46 1byeA1 TRP 193 HB3 0.19 0.06 0.08 -0.04 3.23 3.52 1byeA1 TRP 193 HD1 -0.06 0.01 -0.12 -0.04 7.22 7.00 1byeA1 TRP 193 HE1 -0.85 0.02 -0.10 -0.04 10.20 9.23 1byeA1 TRP 193 HE3 -0.50 -0.01 -0.00 -0.04 7.59 7.04 1byeA1 TRP 193 HZ2 -0.19 0.03 -0.15 -0.04 7.44 7.09 1byeA1 TRP 193 HZ3 -0.11 -0.09 -0.05 -0.04 7.13 6.84 1byeA1 TRP 193 HH2 -0.01 0.33 0.09 -0.04 7.19 7.56 1byeA1 SER 194 H 0.17 0.59 0.01 -0.55 8.46 8.69 1byeA1 SER 194 HA -0.28 0.00 0.15 -0.75 4.49 3.61 1byeA1 SER 194 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.89 1byeA1 SER 194 HB3 0.11 0.08 0.17 -0.04 3.93 4.25 1byeA1 GLY 195 H -0.06 0.86 0.12 -0.55 8.43 8.80 1byeA1 GLY 195 HA2 -0.12 -0.05 0.44 -0.51 4.01 3.77 1byeA1 GLY 195 HA3 -0.14 0.03 0.19 -0.51 4.01 3.58 1byeA1 LEU 196 H -0.47 0.76 -0.64 -0.55 8.37 7.48 1byeA1 LEU 196 HA -0.28 -0.10 0.16 -0.75 4.35 3.38 1byeA1 LEU 196 HB2 -0.37 -0.13 0.02 -0.04 1.64 1.12 1byeA1 LEU 196 HB3 -0.65 0.47 0.23 -0.04 1.64 1.65 1byeA1 LEU 196 HG -0.53 -0.06 0.08 -0.04 1.64 1.09 1byeA1 LEU 196 HD13 -0.30 -0.03 -0.03 -0.04 0.93 0.52 1byeA1 LEU 196 HD23 -1.02 0.03 0.07 -0.04 0.89 -0.07 1byeA1 MET 197 H -0.53 0.42 -0.27 -0.55 8.47 7.54 1byeA1 MET 197 HA -0.54 0.03 0.67 -0.75 4.52 3.92 1byeA1 MET 197 HB2 -0.42 0.28 0.09 -0.04 2.15 2.06 1byeA1 MET 197 HB3 -0.34 -0.07 -0.04 -0.04 2.03 1.54 1byeA1 MET 197 HG2 -1.75 0.12 -0.19 -0.04 2.63 0.77 1byeA1 MET 197 HG3 -0.79 -0.08 -0.15 -0.04 2.56 1.49 1byeA1 MET 197 HE3 -0.19 -0.01 -0.03 -0.04 2.10 1.84 1byeA1 GLU 198 H -0.25 0.40 -0.15 -0.55 8.60 8.05 1byeA1 GLU 198 HA -0.13 0.08 0.59 -0.75 4.29 4.07 1byeA1 GLU 198 HB2 -0.12 0.29 0.28 -0.04 2.09 2.49 1byeA1 GLU 198 HB3 -0.09 -0.11 0.08 -0.04 1.99 1.83 1byeA1 GLU 198 HG2 -0.09 -0.06 0.02 -0.04 2.34 2.17 1byeA1 GLU 198 HG3 -0.13 0.14 -0.04 -0.04 2.34 2.26 1byeA1 ARG 199 H -0.16 0.09 -0.08 -0.55 8.46 7.75 1byeA1 ARG 199 HA -0.08 0.05 0.32 -0.75 4.34 3.87 1byeA1 ARG 199 HB2 -0.16 0.14 0.02 -0.04 1.90 1.86 1byeA1 ARG 199 HB3 -0.09 -0.12 -0.05 -0.04 1.80 1.49 1byeA1 ARG 199 HG2 -0.08 0.02 0.07 -0.04 1.67 1.64 1byeA1 ARG 199 HG3 -0.14 0.05 0.08 -0.04 1.67 1.62 1byeA1 ARG 199 HD2 -0.10 0.01 0.04 -0.04 3.22 3.12 1byeA1 ARG 199 HD3 -0.10 -0.04 0.02 -0.04 3.22 3.06 1byeA1 PRO 200 HA -0.05 0.15 0.58 -0.51 4.44 4.61 1byeA1 PRO 200 HB2 -0.02 0.05 0.05 -0.04 2.28 2.32 1byeA1 PRO 200 HB3 -0.03 0.08 0.16 -0.04 2.02 2.19 1byeA1 PRO 200 HG2 -0.03 -0.13 0.13 -0.04 2.03 1.96 1byeA1 PRO 200 HG3 -0.03 0.11 0.11 -0.04 2.03 2.18 1byeA1 PRO 200 HD2 -0.05 0.04 0.13 -0.04 3.68 3.75 1byeA1 PRO 200 HD3 -0.04 0.17 0.20 -0.04 3.65 3.94 1byeA1 SER 201 H -0.03 0.18 -0.05 -0.55 8.46 8.00 1byeA1 SER 201 HA -0.01 0.03 0.35 -0.75 4.49 4.11 1byeA1 SER 201 HB2 -0.01 -0.05 -0.02 -0.04 3.95 3.82 1byeA1 SER 201 HB3 -0.01 0.09 -0.14 -0.04 3.93 3.83 1byeA1 VAL 202 H -0.11 0.19 -0.37 -0.55 8.24 7.40 1byeA1 VAL 202 HA -0.08 0.06 0.81 -0.75 4.13 4.17 1byeA1 VAL 202 HB -0.25 0.15 0.19 -0.04 2.12 2.17 1byeA1 VAL 202 HG13 -0.41 -0.00 -0.03 -0.04 0.97 0.49 1byeA1 VAL 202 HG23 -0.21 -0.05 0.08 -0.04 0.95 0.74 1byeA1 GLN 203 H -0.08 0.57 -0.06 -0.55 8.47 8.35 1byeA1 GLN 203 HA -0.06 0.04 0.45 -0.75 4.36 4.04 1byeA1 GLN 203 HB2 -0.05 0.08 0.21 -0.04 2.15 2.35 1byeA1 GLN 203 HB3 -0.04 -0.09 0.08 -0.04 2.02 1.93 1byeA1 GLN 203 HG2 -0.09 -0.08 0.04 -0.04 2.40 2.23 1byeA1 GLN 203 HG3 -0.12 0.13 -0.02 -0.04 2.39 2.34 1byeA1 GLN 203 HE21 -0.06 -0.09 0.02 -0.04 6.97 6.80 1byeA1 GLN 203 HE22 -0.07 -0.06 0.03 -0.04 7.69 7.55 1byeA1 LYS 204 H -0.02 0.47 0.02 -0.55 8.42 8.34 1byeA1 LYS 204 HA 0.01 0.03 0.28 -0.75 4.32 3.89 1byeA1 LYS 204 HB2 0.01 -0.02 -0.00 -0.04 1.87 1.82 1byeA1 LYS 204 HB3 0.02 0.03 0.08 -0.04 1.79 1.88 1byeA1 LYS 204 HG2 0.05 -0.03 -0.03 -0.04 1.46 1.41 1byeA1 LYS 204 HG3 0.08 0.00 -0.11 -0.04 1.46 1.40 1byeA1 LYS 204 HD2 0.05 0.01 -0.03 -0.04 1.69 1.68 1byeA1 LYS 204 HD3 0.02 0.01 0.06 -0.04 1.68 1.74 1byeA1 LYS 204 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1byeA1 LYS 204 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1byeA1 VAL 205 H 0.01 0.28 -0.39 -0.55 8.24 7.59 1byeA1 VAL 205 HA 0.06 0.02 0.63 -0.75 4.13 4.09 1byeA1 VAL 205 HB 0.03 0.12 0.16 -0.04 2.12 2.40 1byeA1 VAL 205 HG13 0.09 -0.01 -0.04 -0.04 0.97 0.97 1byeA1 VAL 205 HG23 0.05 -0.04 0.17 -0.04 0.95 1.08 1byeA1 ALA 206 H 0.00 0.41 0.01 -0.55 8.40 8.27 1byeA1 ALA 206 HA 0.05 -0.04 0.48 -0.75 4.34 4.08 1byeA1 ALA 206 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1byeA1 ALA 207 H 0.02 0.34 -0.39 -0.55 8.40 7.82 1byeA1 ALA 207 HA 0.03 0.28 0.75 -0.75 4.34 4.64 1byeA1 ALA 207 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 1byeA1 LEU 208 H 0.04 0.14 0.03 -0.55 8.37 8.04 1byeA1 LEU 208 HA 0.04 -0.00 0.63 -0.75 4.35 4.26 1byeA1 LEU 208 HB2 0.06 0.05 0.20 -0.04 1.64 1.91 1byeA1 LEU 208 HB3 0.07 0.06 0.25 -0.04 1.64 1.98 1byeA1 LEU 208 HG 0.07 -0.03 0.03 -0.04 1.64 1.67 1byeA1 LEU 208 HD13 0.05 -0.02 0.09 -0.04 0.93 1.02 1byeA1 LEU 208 HD23 0.12 -0.02 0.02 -0.04 0.89 0.96 1byeA1 MET 209 H 0.06 0.19 -0.53 -0.55 8.47 7.64 1byeA1 MET 209 HA 0.07 0.02 0.41 -0.75 4.52 4.27 1byeA1 MET 209 HB2 0.08 0.18 0.14 -0.04 2.15 2.51 1byeA1 MET 209 HB3 0.08 -0.13 0.00 -0.04 2.03 1.95 1byeA1 MET 209 HG2 0.12 0.01 -0.01 -0.04 2.63 2.70 1byeA1 MET 209 HG3 0.11 0.02 -0.03 -0.04 2.56 2.62 1byeA1 MET 209 HE3 0.19 0.01 0.01 -0.04 2.10 2.27 1byeA1 LYS 210 H 0.06 0.08 0.08 -0.55 8.42 8.08 1byeA1 LYS 210 HA 0.04 0.01 0.62 -0.75 4.32 4.24 1byeA1 LYS 210 HB2 0.04 -0.04 0.01 -0.04 1.87 1.84 1byeA1 LYS 210 HB3 0.05 -0.03 0.11 -0.04 1.79 1.88 1byeA1 LYS 210 HG2 0.03 0.26 -0.05 -0.04 1.46 1.67 1byeA1 LYS 210 HG3 0.03 -0.10 -0.69 -0.04 1.46 0.66 1byeA1 LYS 210 HD2 0.04 0.02 -0.08 -0.04 1.69 1.63 1byeA1 LYS 210 HD3 0.02 -0.08 -0.17 -0.04 1.68 1.41 1byeA1 LYS 210 HE2 0.02 0.08 -0.37 -0.04 2.99 2.68 1byeA1 LYS 210 HE3 0.03 0.02 -0.13 -0.04 2.99 2.87 1byeA1 PRO 211 HA 0.02 0.11 0.42 -0.51 4.44 4.48 1byeA1 PRO 211 HB2 0.01 -0.14 0.22 -0.04 2.28 2.33 1byeA1 PRO 211 HB3 0.02 -0.04 0.13 -0.04 2.02 2.09 1byeA1 PRO 211 HG2 0.02 0.13 0.11 -0.04 2.03 2.25 1byeA1 PRO 211 HG3 0.02 -0.03 0.11 -0.04 2.03 2.08 1byeA1 PRO 211 HD2 0.03 0.03 0.18 -0.04 3.68 3.88 1byeA1 PRO 211 HD3 0.03 0.11 0.18 -0.04 3.65 3.93 1byeA1 SER 212 H 0.01 0.06 0.06 -0.55 8.46 8.05 1byeA1 SER 212 HA 0.02 0.17 -0.62 -0.75 4.49 3.31 1byeA1 SER 212 HB2 0.01 0.17 0.38 -0.04 3.95 4.47 1byeA1 SER 212 HB3 0.01 -0.12 0.09 -0.04 3.93 3.87 1byeA1 ALA 213 H 0.01 0.17 -0.03 -0.55 8.40 8.00 1byeA1 ALA 213 HA 0.01 0.17 0.29 -0.75 4.34 4.06 1byeA1 ALA 213 HB3 0.01 0.02 0.04 -0.04 1.41 1.44