============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 2 1.000 26.686 0.757 -1.312 -99.200 -91.000 TRP 17 1.040 17.719 8.142 11.322 -99.200 -91.000 TRP6 17 1.020 16.355 9.112 9.650 -99.200 -91.000 HIS 21 0.900 16.412 5.263 16.237 -99.200 -91.000 PHE 32 1.000 3.591 11.243 2.712 -99.200 -91.000 TYR 33 0.840 1.006 19.686 5.976 -99.200 -91.000 TYR 35 0.840 7.483 14.465 -1.549 -99.200 -91.000 TYR 39 0.840 9.017 19.626 -3.944 -99.200 -91.000 PHE 46 1.000 2.453 8.840 -1.589 -99.200 -91.000 HIS 52 0.900 -10.089 11.854 0.204 -99.200 -91.000 PHE 63 1.000 -0.014 12.710 5.842 -99.200 -91.000 PHE 71 1.000 10.814 10.364 7.706 -99.200 -91.000 PHE 74 1.000 14.727 7.616 3.412 -99.200 -91.000 PHE 87 1.000 22.320 1.898 2.489 -99.200 -91.000 HIS 98 0.900 8.485 2.412 -3.712 -99.200 -91.000 HIS 105 0.900 15.536 8.359 -11.737 -99.200 -91.000 TYR 108 0.840 10.985 7.370 -6.505 -99.200 -91.000 TYR 116 0.840 21.464 17.994 3.333 -99.200 -91.000 HIS 120 0.900 17.085 23.179 9.621 -99.200 -91.000 HIS 125 0.900 27.637 15.586 12.393 -99.200 -91.000 TRP 129 1.040 21.322 12.567 5.247 -99.200 -91.000 TRP6 129 1.020 20.486 10.869 6.663 -99.200 -91.000 PHE 136 1.000 16.938 5.087 -0.148 -99.200 -91.000 PHE 137 1.000 17.196 8.799 -3.519 -99.200 -91.000 TYR 138 0.840 24.938 2.239 -8.093 -99.200 -91.000 PHE 140 1.000 13.711 3.757 -4.981 -99.200 -91.000 TYR 141 0.840 16.893 7.105 -8.605 -99.200 -91.000 PHE 151 1.000 22.682 -2.980 -5.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3kA1 ALA 1 HA -1.40 -0.05 0.13 -0.75 4.34 2.27 1x3kA1 ALA 1 HB3 -0.17 -0.02 -0.00 -0.04 1.41 1.17 1x3kA1 PHE 2 H -0.25 0.08 0.06 -0.55 8.34 7.67 1x3kA1 PHE 2 HA -0.14 0.10 0.57 -0.75 4.62 4.39 1x3kA1 PHE 2 HB2 0.16 0.02 0.07 -0.04 3.15 3.35 1x3kA1 PHE 2 HB3 0.02 -0.03 0.08 -0.04 3.06 3.09 1x3kA1 PHE 2 HD2 0.04 -0.01 -0.17 -0.04 7.28 7.10 1x3kA1 PHE 2 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.23 1x3kA1 PHE 2 HZ -0.32 -0.00 -0.03 -0.04 7.32 6.93 1x3kA1 VAL 3 H -0.57 0.23 0.11 -0.55 8.24 7.45 1x3kA1 VAL 3 HA -0.06 0.12 0.91 -0.75 4.13 4.35 1x3kA1 VAL 3 HB -0.21 -0.01 0.13 -0.04 2.12 1.99 1x3kA1 VAL 3 HG13 -0.09 0.03 -0.08 -0.04 0.97 0.79 1x3kA1 VAL 3 HG23 -0.12 0.05 -0.23 -0.04 0.95 0.61 1x3kA1 GLY 4 H 0.03 0.12 0.05 -0.55 8.43 8.08 1x3kA1 GLY 4 HA2 -0.04 0.02 0.37 -0.51 4.01 3.85 1x3kA1 GLY 4 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 1x3kA1 LEU 5 H -0.11 0.15 0.19 -0.55 8.37 8.05 1x3kA1 LEU 5 HA -0.10 0.14 0.79 -0.75 4.35 4.43 1x3kA1 LEU 5 HB2 -0.13 0.10 0.11 -0.04 1.64 1.67 1x3kA1 LEU 5 HB3 -0.08 -0.06 -0.04 -0.04 1.64 1.42 1x3kA1 LEU 5 HG -0.13 -0.03 0.01 -0.04 1.64 1.45 1x3kA1 LEU 5 HD13 -0.30 0.04 -0.15 -0.04 0.93 0.48 1x3kA1 LEU 5 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.64 1x3kA1 SER 6 H -0.05 0.08 0.17 -0.55 8.46 8.12 1x3kA1 SER 6 HA -0.02 0.21 0.55 -0.75 4.49 4.47 1x3kA1 SER 6 HB2 -0.02 -0.00 0.17 -0.04 3.95 4.06 1x3kA1 SER 6 HB3 -0.03 0.16 0.13 -0.04 3.93 4.15 1x3kA1 ASP 7 H -0.01 0.21 0.19 -0.55 8.40 8.24 1x3kA1 ASP 7 HA -0.01 0.15 0.40 -0.75 4.63 4.42 1x3kA1 ASP 7 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.77 1x3kA1 ASP 7 HB3 -0.00 0.05 0.05 -0.04 2.70 2.76 1x3kA1 SER 8 H -0.01 0.08 -0.17 -0.55 8.46 7.81 1x3kA1 SER 8 HA -0.01 0.13 0.44 -0.75 4.49 4.30 1x3kA1 SER 8 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 1x3kA1 SER 8 HB3 -0.01 0.04 0.09 -0.04 3.93 4.00 1x3kA1 GLU 9 H -0.02 0.06 -0.24 -0.55 8.60 7.86 1x3kA1 GLU 9 HA -0.02 0.06 0.48 -0.75 4.29 4.06 1x3kA1 GLU 9 HB2 -0.04 0.02 0.14 -0.04 2.09 2.16 1x3kA1 GLU 9 HB3 -0.04 0.07 0.08 -0.04 1.99 2.06 1x3kA1 GLU 9 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 1x3kA1 GLU 9 HG3 -0.03 -0.10 0.06 -0.04 2.34 2.23 1x3kA1 GLU 10 H -0.02 0.50 -0.29 -0.55 8.60 8.25 1x3kA1 GLU 10 HA -0.01 0.06 0.38 -0.75 4.29 3.96 1x3kA1 GLU 10 HB2 -0.01 0.15 0.13 -0.04 2.09 2.33 1x3kA1 GLU 10 HB3 -0.00 -0.02 -0.07 -0.04 1.99 1.85 1x3kA1 GLU 10 HG2 -0.05 0.06 -0.26 -0.04 2.34 2.05 1x3kA1 GLU 10 HG3 -0.04 0.06 -0.19 -0.04 2.34 2.13 1x3kA1 LYS 11 H 0.01 0.40 -0.21 -0.55 8.42 8.06 1x3kA1 LYS 11 HA 0.05 0.05 0.44 -0.75 4.32 4.10 1x3kA1 LYS 11 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 1x3kA1 LYS 11 HB3 0.02 0.13 0.16 -0.04 1.79 2.05 1x3kA1 LYS 11 HG2 0.05 -0.02 -0.17 -0.04 1.46 1.28 1x3kA1 LYS 11 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 1x3kA1 LYS 11 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1x3kA1 LYS 11 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1x3kA1 LYS 11 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1x3kA1 LYS 11 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 1x3kA1 LEU 12 H 0.02 0.38 -0.21 -0.55 8.37 8.00 1x3kA1 LEU 12 HA 0.07 0.01 0.42 -0.75 4.35 4.11 1x3kA1 LEU 12 HB2 -0.01 0.12 0.20 -0.04 1.64 1.91 1x3kA1 LEU 12 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.47 1x3kA1 LEU 12 HG -0.08 0.20 0.06 -0.04 1.64 1.78 1x3kA1 LEU 12 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 1x3kA1 LEU 12 HD23 -0.49 -0.03 -0.04 -0.04 0.89 0.29 1x3kA1 VAL 13 H 0.10 0.55 -0.20 -0.55 8.24 8.13 1x3kA1 VAL 13 HA 0.38 0.01 0.42 -0.75 4.13 4.19 1x3kA1 VAL 13 HB 0.08 0.13 0.17 -0.04 2.12 2.46 1x3kA1 VAL 13 HG13 0.17 -0.01 -0.11 -0.04 0.97 0.99 1x3kA1 VAL 13 HG23 0.07 0.02 -0.10 -0.04 0.95 0.89 1x3kA1 ARG 14 H 0.13 0.55 -0.08 -0.55 8.46 8.51 1x3kA1 ARG 14 HA 0.20 0.03 0.38 -0.75 4.34 4.19 1x3kA1 ARG 14 HB2 0.09 0.07 0.18 -0.04 1.90 2.19 1x3kA1 ARG 14 HB3 0.08 -0.04 0.02 -0.04 1.80 1.82 1x3kA1 ARG 14 HG2 0.06 0.02 0.02 -0.04 1.67 1.74 1x3kA1 ARG 14 HG3 0.06 0.29 0.11 -0.04 1.67 2.10 1x3kA1 ARG 14 HD2 0.04 -0.06 -0.04 -0.04 3.22 3.12 1x3kA1 ARG 14 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.18 1x3kA1 ASP 15 H 0.15 0.62 -0.14 -0.55 8.40 8.48 1x3kA1 ASP 15 HA 0.09 0.02 0.45 -0.75 4.63 4.44 1x3kA1 ASP 15 HB2 0.23 0.05 0.16 -0.04 2.71 3.12 1x3kA1 ASP 15 HB3 0.10 -0.05 0.03 -0.04 2.70 2.75 1x3kA1 ALA 16 H 0.24 0.54 -0.16 -0.55 8.40 8.47 1x3kA1 ALA 16 HA -0.07 -0.00 0.43 -0.75 4.34 3.94 1x3kA1 ALA 16 HB3 0.13 -0.00 0.12 -0.04 1.41 1.62 1x3kA1 TRP 17 H 0.33 0.48 -0.25 -0.55 7.97 7.98 1x3kA1 TRP 17 HA -0.17 0.06 0.57 -0.75 4.62 4.32 1x3kA1 TRP 17 HB2 0.25 0.00 0.06 -0.04 3.23 3.51 1x3kA1 TRP 17 HB3 0.13 0.12 0.09 -0.04 3.23 3.53 1x3kA1 TRP 17 HD1 0.10 0.04 -0.08 -0.04 7.22 7.23 1x3kA1 TRP 17 HE1 0.25 -0.01 -0.02 -0.04 10.20 10.39 1x3kA1 TRP 17 HE3 -0.36 0.04 -0.04 -0.04 7.59 7.20 1x3kA1 TRP 17 HZ2 0.21 0.07 -0.08 -0.04 7.44 7.60 1x3kA1 TRP 17 HZ3 -0.12 0.02 -0.06 -0.04 7.13 6.93 1x3kA1 TRP 17 HH2 -0.30 -0.01 -0.04 -0.04 7.19 6.80 1x3kA1 ALA 18 H 0.12 0.34 -0.29 -0.55 8.40 8.03 1x3kA1 ALA 18 HA 0.08 -0.05 0.32 -0.75 4.34 3.94 1x3kA1 ALA 18 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1x3kA1 PRO 19 HA -0.10 0.02 0.41 -0.51 4.44 4.27 1x3kA1 PRO 19 HB2 -0.16 0.05 0.02 -0.04 2.28 2.15 1x3kA1 PRO 19 HB3 -0.11 0.00 0.05 -0.04 2.02 1.92 1x3kA1 PRO 19 HG2 -0.11 0.10 0.06 -0.04 2.03 2.04 1x3kA1 PRO 19 HG3 -0.08 -0.03 0.05 -0.04 2.03 1.93 1x3kA1 PRO 19 HD2 -0.12 0.29 -0.25 -0.04 3.68 3.56 1x3kA1 PRO 19 HD3 -0.05 0.20 0.06 -0.04 3.65 3.81 1x3kA1 ILE 20 H -0.40 0.30 -0.21 -0.55 8.25 7.39 1x3kA1 ILE 20 HA -0.33 0.06 0.41 -0.75 4.18 3.57 1x3kA1 ILE 20 HB -1.46 0.13 0.12 -0.04 1.89 0.64 1x3kA1 ILE 20 HG12 -0.26 -0.03 -0.02 -0.04 1.49 1.13 1x3kA1 ILE 20 HG13 -0.35 0.01 -0.01 -0.04 1.21 0.82 1x3kA1 ILE 20 HG23 -0.80 -0.02 -0.15 -0.04 0.93 -0.08 1x3kA1 ILE 20 HD13 -0.23 0.00 -0.04 -0.04 0.88 0.57 1x3kA1 HIS 21 H -0.51 0.68 -0.07 -0.55 8.41 7.96 1x3kA1 HIS 21 HA -0.15 -0.03 0.34 -0.75 4.63 4.03 1x3kA1 HIS 21 HB2 0.02 -0.01 -0.01 -0.04 3.26 3.23 1x3kA1 HIS 21 HB3 -0.05 0.13 0.07 -0.04 3.20 3.30 1x3kA1 HIS 21 HD2 0.05 0.02 -0.13 -0.04 6.97 6.86 1x3kA1 HIS 21 HE1 0.14 -0.02 -0.01 -0.04 7.75 7.82 1x3kA1 GLY 22 H -0.10 0.51 -0.39 -0.55 8.43 7.90 1x3kA1 GLY 22 HA2 -0.13 0.01 0.46 -0.51 4.01 3.85 1x3kA1 GLY 22 HA3 -0.07 0.04 0.28 -0.51 4.01 3.75 1x3kA1 ASP 23 H -0.17 0.50 -0.60 -0.55 8.40 7.58 1x3kA1 ASP 23 HA -0.10 0.04 0.58 -0.75 4.63 4.40 1x3kA1 ASP 23 HB2 -0.09 0.10 -0.08 -0.04 2.71 2.60 1x3kA1 ASP 23 HB3 -0.12 0.09 0.14 -0.04 2.70 2.77 1x3kA1 LEU 24 H -0.12 0.24 -0.03 -0.55 8.37 7.91 1x3kA1 LEU 24 HA -0.09 0.18 0.43 -0.75 4.35 4.11 1x3kA1 LEU 24 HB2 -0.05 0.19 0.16 -0.04 1.64 1.90 1x3kA1 LEU 24 HB3 -0.01 -0.09 0.11 -0.04 1.64 1.61 1x3kA1 LEU 24 HG 0.20 -0.07 -0.18 -0.04 1.64 1.55 1x3kA1 LEU 24 HD13 0.38 0.03 -0.06 -0.04 0.93 1.24 1x3kA1 LEU 24 HD23 0.18 0.01 -0.07 -0.04 0.89 0.97 1x3kA1 GLN 25 H -0.06 0.14 -0.02 -0.55 8.47 7.98 1x3kA1 GLN 25 HA -0.08 0.10 0.41 -0.75 4.36 4.04 1x3kA1 GLN 25 HB2 -0.03 0.03 0.09 -0.04 2.15 2.20 1x3kA1 GLN 25 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 1x3kA1 GLN 25 HG2 -0.02 0.02 -0.04 -0.04 2.40 2.33 1x3kA1 GLN 25 HG3 -0.03 -0.00 -0.16 -0.04 2.39 2.16 1x3kA1 GLN 25 HE21 -0.03 0.30 0.11 -0.04 6.97 7.31 1x3kA1 GLN 25 HE22 -0.01 -0.07 0.04 -0.04 7.69 7.61 1x3kA1 GLY 26 H -0.09 0.08 -0.25 -0.55 8.43 7.63 1x3kA1 GLY 26 HA2 -0.06 0.06 0.39 -0.51 4.01 3.88 1x3kA1 GLY 26 HA3 -0.08 0.08 0.26 -0.51 4.01 3.76 1x3kA1 THR 27 H -0.17 0.59 -0.13 -0.55 8.28 8.03 1x3kA1 THR 27 HA -0.14 0.02 0.41 -0.75 4.39 3.93 1x3kA1 THR 27 HB -0.27 0.11 0.17 -0.04 4.32 4.29 1x3kA1 THR 27 HG23 -0.10 -0.03 -0.09 -0.04 1.22 0.96 1x3kA1 ALA 28 H -0.49 0.59 -0.15 -0.55 8.40 7.81 1x3kA1 ALA 28 HA -1.67 -0.03 0.36 -0.75 4.34 2.25 1x3kA1 ALA 28 HB3 -0.38 0.04 -0.02 -0.04 1.41 1.00 1x3kA1 ASN 29 H -0.12 0.62 -0.14 -0.55 8.53 8.34 1x3kA1 ASN 29 HA 0.20 -0.02 0.36 -0.75 4.76 4.55 1x3kA1 ASN 29 HB2 0.02 0.10 0.14 -0.04 2.88 3.10 1x3kA1 ASN 29 HB3 0.16 -0.01 0.01 -0.04 2.79 2.90 1x3kA1 ASN 29 HD21 0.02 -0.08 -0.06 -0.04 7.03 6.87 1x3kA1 ASN 29 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 1x3kA1 THR 30 H -0.02 0.49 -0.19 -0.55 8.28 8.01 1x3kA1 THR 30 HA 0.12 0.01 0.46 -0.75 4.39 4.22 1x3kA1 THR 30 HB -0.01 0.11 0.19 -0.04 4.32 4.57 1x3kA1 THR 30 HG23 0.06 -0.02 -0.09 -0.04 1.22 1.13 1x3kA1 VAL 31 H 0.01 0.77 0.06 -0.55 8.24 8.53 1x3kA1 VAL 31 HA 0.18 0.02 0.38 -0.75 4.13 3.96 1x3kA1 VAL 31 HB 0.15 0.08 0.09 -0.04 2.12 2.40 1x3kA1 VAL 31 HG13 0.36 -0.02 -0.21 -0.04 0.97 1.06 1x3kA1 VAL 31 HG23 0.19 0.02 0.00 -0.04 0.95 1.12 1x3kA1 PHE 32 H 0.26 0.71 -0.10 -0.55 8.34 8.66 1x3kA1 PHE 32 HA 0.20 -0.00 0.42 -0.75 4.62 4.48 1x3kA1 PHE 32 HB2 -0.03 0.06 0.14 -0.04 3.15 3.28 1x3kA1 PHE 32 HB3 -0.10 0.09 0.08 -0.04 3.06 3.09 1x3kA1 PHE 32 HD2 -0.79 0.02 -0.02 -0.04 7.28 6.46 1x3kA1 PHE 32 HE2 -0.41 -0.00 -0.04 -0.04 7.38 6.89 1x3kA1 PHE 32 HZ -1.86 -0.00 -0.05 -0.04 7.32 5.37 1x3kA1 TYR 33 H 0.46 0.52 -0.24 -0.55 8.29 8.47 1x3kA1 TYR 33 HA 0.20 -0.02 0.42 -0.75 4.56 4.41 1x3kA1 TYR 33 HB2 0.21 0.06 0.14 -0.04 3.06 3.43 1x3kA1 TYR 33 HB3 0.13 0.15 0.22 -0.04 2.98 3.44 1x3kA1 TYR 33 HD2 -0.06 0.04 -0.09 -0.04 7.15 7.00 1x3kA1 TYR 33 HE2 -0.05 -0.04 -0.13 -0.04 6.85 6.59 1x3kA1 ASN 34 H 0.26 0.71 -0.04 -0.55 8.53 8.92 1x3kA1 ASN 34 HA -0.04 -0.02 0.40 -0.75 4.76 4.35 1x3kA1 ASN 34 HB2 0.17 0.10 0.14 -0.04 2.88 3.25 1x3kA1 ASN 34 HB3 0.10 -0.05 0.02 -0.04 2.79 2.82 1x3kA1 ASN 34 HD21 0.12 -0.05 -0.05 -0.04 7.03 7.01 1x3kA1 ASN 34 HD22 0.12 -0.01 -0.08 -0.04 7.74 7.73 1x3kA1 TYR 35 H 0.26 0.56 -0.31 -0.55 8.29 8.25 1x3kA1 TYR 35 HA 0.21 0.00 0.44 -0.75 4.56 4.46 1x3kA1 TYR 35 HB2 0.22 0.02 0.10 -0.04 3.06 3.37 1x3kA1 TYR 35 HB3 0.10 0.14 0.20 -0.04 2.98 3.38 1x3kA1 TYR 35 HD2 0.19 0.04 -0.08 -0.04 7.15 7.24 1x3kA1 TYR 35 HE2 0.15 -0.03 -0.11 -0.04 6.85 6.82 1x3kA1 LEU 36 H -0.10 0.62 -0.07 -0.55 8.37 8.27 1x3kA1 LEU 36 HA -0.30 0.06 0.29 -0.75 4.35 3.65 1x3kA1 LEU 36 HB2 -0.23 0.09 0.09 -0.04 1.64 1.55 1x3kA1 LEU 36 HB3 -0.16 -0.09 0.03 -0.04 1.64 1.38 1x3kA1 LEU 36 HG -0.72 0.19 0.04 -0.04 1.64 1.11 1x3kA1 LEU 36 HD13 -0.42 -0.02 -0.03 -0.04 0.93 0.41 1x3kA1 LEU 36 HD23 -0.07 -0.02 -0.19 -0.04 0.89 0.56 1x3kA1 LYS 37 H -0.27 0.43 -0.39 -0.55 8.42 7.64 1x3kA1 LYS 37 HA -0.23 0.02 0.56 -0.75 4.32 3.91 1x3kA1 LYS 37 HB2 -0.72 0.00 0.04 -0.04 1.87 1.16 1x3kA1 LYS 37 HB3 -0.30 0.07 0.10 -0.04 1.79 1.61 1x3kA1 LYS 37 HG2 -0.15 0.02 -0.14 -0.04 1.46 1.15 1x3kA1 LYS 37 HG3 -0.18 -0.06 0.05 -0.04 1.46 1.23 1x3kA1 LYS 37 HD2 -0.20 -0.04 -0.04 -0.04 1.69 1.37 1x3kA1 LYS 37 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.55 1x3kA1 LYS 37 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.98 1x3kA1 LYS 37 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1x3kA1 LYS 38 H -0.19 0.53 -0.09 -0.55 8.42 8.11 1x3kA1 LYS 38 HA -0.27 0.04 0.53 -0.75 4.32 3.87 1x3kA1 LYS 38 HB2 -0.20 0.00 0.13 -0.04 1.87 1.76 1x3kA1 LYS 38 HB3 -0.40 0.07 0.15 -0.04 1.79 1.57 1x3kA1 LYS 38 HG2 -1.39 -0.03 -0.11 -0.04 1.46 -0.11 1x3kA1 LYS 38 HG3 -0.39 -0.04 0.09 -0.04 1.46 1.08 1x3kA1 LYS 38 HD2 -0.11 -0.00 0.00 -0.04 1.69 1.54 1x3kA1 LYS 38 HD3 -0.11 0.01 -0.02 -0.04 1.68 1.51 1x3kA1 LYS 38 HE2 -0.11 -0.02 -0.02 -0.04 2.99 2.79 1x3kA1 LYS 38 HE3 -0.12 -0.02 0.00 -0.04 2.99 2.82 1x3kA1 TYR 39 H -0.20 0.55 -0.23 -0.55 8.29 7.85 1x3kA1 TYR 39 HA -0.09 0.13 0.82 -0.75 4.56 4.66 1x3kA1 TYR 39 HB2 -0.48 0.09 0.18 -0.04 3.06 2.82 1x3kA1 TYR 39 HB3 -0.15 -0.13 0.12 -0.04 2.98 2.78 1x3kA1 TYR 39 HD2 -0.05 0.05 0.02 -0.04 7.15 7.13 1x3kA1 TYR 39 HE2 0.10 0.00 -0.03 -0.04 6.85 6.89 1x3kA1 PRO 40 HA -0.08 0.21 0.50 -0.51 4.44 4.57 1x3kA1 PRO 40 HB2 -0.03 -0.06 0.02 -0.04 2.28 2.17 1x3kA1 PRO 40 HB3 -0.07 0.11 0.15 -0.04 2.02 2.17 1x3kA1 PRO 40 HG2 -0.03 -0.07 0.03 -0.04 2.03 1.92 1x3kA1 PRO 40 HG3 -0.06 0.06 0.04 -0.04 2.03 2.03 1x3kA1 PRO 40 HD2 -0.07 0.15 -0.03 -0.04 3.68 3.69 1x3kA1 PRO 40 HD3 -0.12 0.39 -0.45 -0.04 3.65 3.43 1x3kA1 SER 41 H 0.00 0.14 -0.32 -0.55 8.46 7.74 1x3kA1 SER 41 HA 0.01 0.07 0.41 -0.75 4.49 4.22 1x3kA1 SER 41 HB2 0.01 0.02 0.07 -0.04 3.95 4.00 1x3kA1 SER 41 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1x3kA1 ASN 42 H -0.02 0.47 -0.27 -0.55 8.53 8.16 1x3kA1 ASN 42 HA 0.06 0.06 0.45 -0.75 4.76 4.58 1x3kA1 ASN 42 HB2 -0.14 0.19 0.04 -0.04 2.88 2.93 1x3kA1 ASN 42 HB3 0.26 -0.04 0.03 -0.04 2.79 3.00 1x3kA1 ASN 42 HD21 0.03 -0.11 -0.01 -0.04 7.03 6.91 1x3kA1 ASN 42 HD22 0.06 0.03 0.01 -0.04 7.74 7.79 1x3kA1 GLN 43 H 0.04 0.44 -0.24 -0.55 8.47 8.17 1x3kA1 GLN 43 HA 0.27 0.04 0.36 -0.75 4.36 4.27 1x3kA1 GLN 43 HB2 0.02 0.04 0.14 -0.04 2.15 2.31 1x3kA1 GLN 43 HB3 0.06 0.04 0.07 -0.04 2.02 2.14 1x3kA1 GLN 43 HG2 0.14 -0.01 -0.27 -0.04 2.40 2.22 1x3kA1 GLN 43 HG3 0.11 -0.05 0.02 -0.04 2.39 2.43 1x3kA1 GLN 43 HE21 0.09 0.15 -0.09 -0.04 6.97 7.07 1x3kA1 GLN 43 HE22 0.13 0.29 -0.03 -0.04 7.69 8.04 1x3kA1 ASP 44 H 0.08 0.27 -0.24 -0.55 8.40 7.96 1x3kA1 ASP 44 HA 0.09 0.01 0.30 -0.75 4.63 4.27 1x3kA1 ASP 44 HB2 0.03 0.15 0.07 -0.04 2.71 2.92 1x3kA1 ASP 44 HB3 0.03 0.01 -0.01 -0.04 2.70 2.69 1x3kA1 LYS 45 H 0.08 0.30 -0.54 -0.55 8.42 7.71 1x3kA1 LYS 45 HA -0.05 0.06 0.40 -0.75 4.32 3.98 1x3kA1 LYS 45 HB2 -0.28 0.15 0.06 -0.04 1.87 1.76 1x3kA1 LYS 45 HB3 -0.24 -0.04 0.01 -0.04 1.79 1.48 1x3kA1 LYS 45 HG2 0.00 0.01 0.07 -0.04 1.46 1.50 1x3kA1 LYS 45 HG3 -0.05 -0.09 0.03 -0.04 1.46 1.31 1x3kA1 LYS 45 HD2 -0.05 0.05 -0.03 -0.04 1.69 1.61 1x3kA1 LYS 45 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 1x3kA1 LYS 45 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1x3kA1 LYS 45 HE3 -0.02 -0.13 0.08 -0.04 2.99 2.87 1x3kA1 PHE 46 H 0.28 0.43 -0.34 -0.55 8.34 8.16 1x3kA1 PHE 46 HA 0.11 0.09 0.70 -0.75 4.62 4.76 1x3kA1 PHE 46 HB2 0.17 0.13 0.23 -0.04 3.15 3.64 1x3kA1 PHE 46 HB3 0.17 -0.12 0.07 -0.04 3.06 3.14 1x3kA1 PHE 46 HD2 0.16 0.06 0.04 -0.04 7.28 7.50 1x3kA1 PHE 46 HE2 0.26 -0.00 -0.08 -0.04 7.38 7.52 1x3kA1 PHE 46 HZ 0.43 -0.01 -0.07 -0.04 7.32 7.63 1x3kA1 GLU 47 H 0.09 0.29 0.12 -0.55 8.60 8.56 1x3kA1 GLU 47 HA 0.09 0.12 0.31 -0.75 4.29 4.06 1x3kA1 GLU 47 HB2 0.08 -0.05 0.10 -0.04 2.09 2.18 1x3kA1 GLU 47 HB3 0.06 0.01 0.04 -0.04 1.99 2.06 1x3kA1 GLU 47 HG2 0.03 0.11 0.11 -0.04 2.34 2.55 1x3kA1 GLU 47 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 1x3kA1 THR 48 H 0.19 0.04 -0.36 -0.55 8.28 7.60 1x3kA1 THR 48 HA 0.14 0.16 0.55 -0.75 4.39 4.49 1x3kA1 THR 48 HB 0.13 -0.03 0.04 -0.04 4.32 4.42 1x3kA1 THR 48 HG23 0.11 -0.00 -0.02 -0.04 1.22 1.26 1x3kA1 LEU 49 H 0.25 0.49 -0.16 -0.55 8.37 8.40 1x3kA1 LEU 49 HA 0.28 0.11 0.75 -0.75 4.35 4.73 1x3kA1 LEU 49 HB2 0.26 0.24 0.07 -0.04 1.64 2.17 1x3kA1 LEU 49 HB3 0.22 -0.07 0.05 -0.04 1.64 1.80 1x3kA1 LEU 49 HG 0.25 -0.09 -0.08 -0.04 1.64 1.68 1x3kA1 LEU 49 HD13 0.12 0.00 -0.01 -0.04 0.93 1.00 1x3kA1 LEU 49 HD23 0.29 0.00 -0.20 -0.04 0.89 0.94 1x3kA1 LYS 50 H 0.16 0.22 -0.14 -0.55 8.42 8.10 1x3kA1 LYS 50 HA 0.06 -0.08 0.30 -0.75 4.32 3.85 1x3kA1 LYS 50 HB2 0.08 0.12 0.01 -0.04 1.87 2.04 1x3kA1 LYS 50 HB3 0.05 0.11 0.09 -0.04 1.79 2.00 1x3kA1 LYS 50 HG2 -0.01 -0.01 -0.22 -0.04 1.46 1.18 1x3kA1 LYS 50 HG3 0.02 -0.11 0.02 -0.04 1.46 1.35 1x3kA1 LYS 50 HD2 0.03 0.21 0.03 -0.04 1.69 1.92 1x3kA1 LYS 50 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1x3kA1 LYS 50 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1x3kA1 LYS 50 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.90 1x3kA1 GLY 51 H -0.03 0.08 0.13 -0.55 8.43 8.06 1x3kA1 GLY 51 HA2 -0.10 -0.05 0.31 -0.51 4.01 3.67 1x3kA1 GLY 51 HA3 -0.25 0.15 0.56 -0.51 4.01 3.95 1x3kA1 HIS 52 H -0.02 0.37 -0.11 -0.55 8.41 8.11 1x3kA1 HIS 52 HA 0.02 0.20 0.95 -0.75 4.63 5.05 1x3kA1 HIS 52 HB2 0.05 0.04 -0.05 -0.04 3.26 3.26 1x3kA1 HIS 52 HB3 0.03 -0.05 0.01 -0.04 3.20 3.14 1x3kA1 HIS 52 HD2 0.07 0.06 -0.24 -0.04 6.97 6.82 1x3kA1 HIS 52 HE1 0.03 -0.06 -0.07 -0.04 7.75 7.61 1x3kA1 PRO 53 HA 0.03 0.09 0.50 -0.51 4.44 4.55 1x3kA1 PRO 53 HB2 0.03 -0.11 0.06 -0.04 2.28 2.23 1x3kA1 PRO 53 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1x3kA1 PRO 53 HG2 0.04 0.06 0.08 -0.04 2.03 2.16 1x3kA1 PRO 53 HG3 0.03 0.09 0.05 -0.04 2.03 2.16 1x3kA1 PRO 53 HD2 0.09 0.07 0.20 -0.04 3.68 4.00 1x3kA1 PRO 53 HD3 0.10 0.25 0.22 -0.04 3.65 4.17 1x3kA1 LEU 54 H 0.01 0.19 0.20 -0.55 8.37 8.23 1x3kA1 LEU 54 HA 0.03 0.13 0.38 -0.75 4.35 4.13 1x3kA1 LEU 54 HB2 -0.04 0.09 0.13 -0.04 1.64 1.79 1x3kA1 LEU 54 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 1x3kA1 LEU 54 HG 0.06 -0.04 -0.23 -0.04 1.64 1.39 1x3kA1 LEU 54 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 1x3kA1 LEU 54 HD23 -0.42 0.06 -0.14 -0.04 0.89 0.35 1x3kA1 ASP 55 H 0.04 0.12 -0.13 -0.55 8.40 7.88 1x3kA1 ASP 55 HA 0.04 0.10 0.38 -0.75 4.63 4.40 1x3kA1 ASP 55 HB2 0.02 -0.01 0.01 -0.04 2.71 2.68 1x3kA1 ASP 55 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 1x3kA1 GLU 56 H 0.00 0.29 -0.67 -0.55 8.60 7.68 1x3kA1 GLU 56 HA -0.04 0.10 0.60 -0.75 4.29 4.20 1x3kA1 GLU 56 HB2 0.01 -0.07 0.05 -0.04 2.09 2.03 1x3kA1 GLU 56 HB3 0.03 0.29 0.12 -0.04 1.99 2.39 1x3kA1 GLU 56 HG2 -0.06 0.01 -0.27 -0.04 2.34 1.98 1x3kA1 GLU 56 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 1x3kA1 VAL 57 H -0.03 0.37 -0.02 -0.55 8.24 8.02 1x3kA1 VAL 57 HA -0.06 0.11 0.66 -0.75 4.13 4.09 1x3kA1 VAL 57 HB 0.12 -0.10 0.07 -0.04 2.12 2.18 1x3kA1 VAL 57 HG13 0.06 0.05 -0.04 -0.04 0.97 0.99 1x3kA1 VAL 57 HG23 0.05 0.03 -0.02 -0.04 0.95 0.97 1x3kA1 LYS 58 H -0.24 0.41 -0.15 -0.55 8.42 7.89 1x3kA1 LYS 58 HA -1.86 0.02 0.32 -0.75 4.32 2.05 1x3kA1 LYS 58 HB2 -0.51 -0.01 0.04 -0.04 1.87 1.34 1x3kA1 LYS 58 HB3 -0.29 0.07 0.07 -0.04 1.79 1.60 1x3kA1 LYS 58 HG2 -0.18 0.14 -0.06 -0.04 1.46 1.31 1x3kA1 LYS 58 HG3 -0.24 0.00 -0.24 -0.04 1.46 0.94 1x3kA1 LYS 58 HD2 -0.52 -0.02 -0.05 -0.04 1.69 1.06 1x3kA1 LYS 58 HD3 -0.19 -0.07 -0.02 -0.04 1.68 1.36 1x3kA1 LYS 58 HE2 -0.12 0.19 0.09 -0.04 2.99 3.10 1x3kA1 LYS 58 HE3 -0.19 -0.02 -0.03 -0.04 2.99 2.72 1x3kA1 ASP 59 H -0.17 0.19 -0.51 -0.55 8.40 7.37 1x3kA1 ASP 59 HA -0.08 0.19 0.75 -0.75 4.63 4.73 1x3kA1 ASP 59 HB2 -0.07 0.07 -0.00 -0.04 2.71 2.66 1x3kA1 ASP 59 HB3 -0.05 -0.04 0.13 -0.04 2.70 2.69 1x3kA1 THR 60 H -0.03 0.51 -0.28 -0.55 8.28 7.93 1x3kA1 THR 60 HA 0.01 0.16 0.70 -0.75 4.39 4.51 1x3kA1 THR 60 HB 0.03 -0.13 0.14 -0.04 4.32 4.32 1x3kA1 THR 60 HG23 -0.04 0.04 0.06 -0.04 1.22 1.24 1x3kA1 ALA 61 H 0.04 0.20 0.18 -0.55 8.40 8.27 1x3kA1 ALA 61 HA 0.06 0.12 0.41 -0.75 4.34 4.17 1x3kA1 ALA 61 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1x3kA1 ASN 62 H 0.07 0.10 -0.14 -0.55 8.53 8.01 1x3kA1 ASN 62 HA 0.06 0.07 0.35 -0.75 4.76 4.49 1x3kA1 ASN 62 HB2 0.07 0.02 0.08 -0.04 2.88 3.01 1x3kA1 ASN 62 HB3 0.10 0.01 0.04 -0.04 2.79 2.90 1x3kA1 ASN 62 HD21 0.09 -0.00 -0.03 -0.04 7.03 7.05 1x3kA1 ASN 62 HD22 0.07 -0.02 0.03 -0.04 7.74 7.77 1x3kA1 PHE 63 H 0.25 0.16 -0.28 -0.55 8.34 7.91 1x3kA1 PHE 63 HA 0.12 0.02 0.39 -0.75 4.62 4.40 1x3kA1 PHE 63 HB2 0.08 0.02 0.03 -0.04 3.15 3.24 1x3kA1 PHE 63 HB3 0.06 0.19 0.10 -0.04 3.06 3.37 1x3kA1 PHE 63 HD2 0.10 0.02 -0.18 -0.04 7.28 7.18 1x3kA1 PHE 63 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1x3kA1 PHE 63 HZ 0.19 -0.03 -0.12 -0.04 7.32 7.33 1x3kA1 LYS 64 H 0.24 0.46 -0.22 -0.55 8.42 8.35 1x3kA1 LYS 64 HA 0.08 0.02 0.38 -0.75 4.32 4.04 1x3kA1 LYS 64 HB2 0.08 0.06 0.11 -0.04 1.87 2.09 1x3kA1 LYS 64 HB3 0.06 -0.08 0.02 -0.04 1.79 1.75 1x3kA1 LYS 64 HG2 0.19 -0.03 0.00 -0.04 1.46 1.58 1x3kA1 LYS 64 HG3 0.25 0.21 -0.01 -0.04 1.46 1.87 1x3kA1 LYS 64 HD2 0.06 -0.07 -0.20 -0.04 1.69 1.44 1x3kA1 LYS 64 HD3 0.05 -0.08 -0.06 -0.04 1.68 1.55 1x3kA1 LYS 64 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 1x3kA1 LYS 64 HE3 0.04 0.02 -0.28 -0.04 2.99 2.73 1x3kA1 LEU 65 H 0.03 0.57 -0.19 -0.55 8.37 8.24 1x3kA1 LEU 65 HA -0.01 0.01 0.42 -0.75 4.35 4.01 1x3kA1 LEU 65 HB2 0.02 0.14 0.14 -0.04 1.64 1.90 1x3kA1 LEU 65 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 1x3kA1 LEU 65 HG 0.02 -0.01 -0.02 -0.04 1.64 1.59 1x3kA1 LEU 65 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 1x3kA1 LEU 65 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 1x3kA1 ILE 66 H -0.09 0.49 -0.16 -0.55 8.25 7.93 1x3kA1 ILE 66 HA -0.10 0.02 0.39 -0.75 4.18 3.73 1x3kA1 ILE 66 HB -0.40 0.15 0.17 -0.04 1.89 1.77 1x3kA1 ILE 66 HG12 0.04 -0.04 0.03 -0.04 1.49 1.47 1x3kA1 ILE 66 HG13 -0.01 0.18 0.12 -0.04 1.21 1.45 1x3kA1 ILE 66 HG23 -0.49 -0.01 -0.13 -0.04 0.93 0.26 1x3kA1 ILE 66 HD13 0.10 -0.03 -0.05 -0.04 0.88 0.85 1x3kA1 ALA 67 H -0.49 0.59 -0.07 -0.55 8.40 7.88 1x3kA1 ALA 67 HA -0.64 0.01 0.37 -0.75 4.34 3.33 1x3kA1 ALA 67 HB3 -0.29 0.03 -0.08 -0.04 1.41 1.02 1x3kA1 GLY 68 H -0.11 0.55 -0.35 -0.55 8.43 7.98 1x3kA1 GLY 68 HA2 0.02 -0.04 0.38 -0.51 4.01 3.86 1x3kA1 GLY 68 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 1x3kA1 ARG 69 H -0.03 0.67 -0.04 -0.55 8.46 8.51 1x3kA1 ARG 69 HA 0.02 -0.01 0.42 -0.75 4.34 4.02 1x3kA1 ARG 69 HB2 -0.01 0.09 0.14 -0.04 1.90 2.08 1x3kA1 ARG 69 HB3 0.01 -0.04 0.04 -0.04 1.80 1.78 1x3kA1 ARG 69 HG2 0.01 -0.08 0.04 -0.04 1.67 1.59 1x3kA1 ARG 69 HG3 -0.01 0.14 0.00 -0.04 1.67 1.76 1x3kA1 ARG 69 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1x3kA1 ARG 69 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1x3kA1 ILE 70 H -0.01 0.50 -0.26 -0.55 8.25 7.93 1x3kA1 ILE 70 HA -0.03 0.04 0.43 -0.75 4.18 3.87 1x3kA1 ILE 70 HB 0.11 0.16 0.18 -0.04 1.89 2.30 1x3kA1 ILE 70 HG12 0.06 -0.04 0.00 -0.04 1.49 1.47 1x3kA1 ILE 70 HG13 -0.08 0.26 0.08 -0.04 1.21 1.43 1x3kA1 ILE 70 HG23 0.13 -0.02 -0.14 -0.04 0.93 0.85 1x3kA1 ILE 70 HD13 -0.13 -0.03 -0.06 -0.04 0.88 0.62 1x3kA1 PHE 71 H 0.41 0.57 -0.02 -0.55 8.34 8.75 1x3kA1 PHE 71 HA 0.42 -0.00 0.45 -0.75 4.62 4.74 1x3kA1 PHE 71 HB2 0.11 0.14 0.15 -0.04 3.15 3.50 1x3kA1 PHE 71 HB3 0.23 -0.04 -0.01 -0.04 3.06 3.20 1x3kA1 PHE 71 HD2 0.13 0.05 0.03 -0.04 7.28 7.45 1x3kA1 PHE 71 HE2 0.06 0.00 -0.06 -0.04 7.38 7.35 1x3kA1 PHE 71 HZ 0.09 0.00 -0.08 -0.04 7.32 7.29 1x3kA1 THR 72 H 0.16 0.50 -0.37 -0.55 8.28 8.02 1x3kA1 THR 72 HA 0.19 -0.00 0.47 -0.75 4.39 4.29 1x3kA1 THR 72 HB 0.05 0.16 0.14 -0.04 4.32 4.63 1x3kA1 THR 72 HG23 0.05 -0.02 -0.09 -0.04 1.22 1.12 1x3kA1 ILE 73 H -0.03 0.48 -0.21 -0.55 8.25 7.94 1x3kA1 ILE 73 HA -0.11 0.03 0.41 -0.75 4.18 3.76 1x3kA1 ILE 73 HB -0.38 0.19 0.17 -0.04 1.89 1.83 1x3kA1 ILE 73 HG12 -0.09 0.26 0.15 -0.04 1.49 1.77 1x3kA1 ILE 73 HG13 -0.15 -0.01 0.04 -0.04 1.21 1.05 1x3kA1 ILE 73 HG23 -0.33 -0.02 -0.17 -0.04 0.93 0.38 1x3kA1 ILE 73 HD13 -0.10 -0.01 -0.00 -0.04 0.88 0.73 1x3kA1 PHE 74 H -0.14 0.38 -0.14 -0.55 8.34 7.88 1x3kA1 PHE 74 HA -0.38 0.02 0.41 -0.75 4.62 3.92 1x3kA1 PHE 74 HB2 -0.22 0.09 0.13 -0.04 3.15 3.10 1x3kA1 PHE 74 HB3 -0.72 -0.03 -0.02 -0.04 3.06 2.24 1x3kA1 PHE 74 HD2 -0.61 -0.01 -0.06 -0.04 7.28 6.56 1x3kA1 PHE 74 HE2 -1.04 -0.02 -0.07 -0.04 7.38 6.21 1x3kA1 PHE 74 HZ -0.63 -0.01 -0.07 -0.04 7.32 6.58 1x3kA1 ASP 75 H 0.23 0.56 -0.28 -0.55 8.40 8.36 1x3kA1 ASP 75 HA 0.27 -0.01 0.40 -0.75 4.63 4.54 1x3kA1 ASP 75 HB2 0.53 0.15 0.16 -0.04 2.71 3.50 1x3kA1 ASP 75 HB3 0.26 0.11 0.14 -0.04 2.70 3.17 1x3kA1 ASN 76 H 0.03 0.60 -0.17 -0.55 8.53 8.44 1x3kA1 ASN 76 HA 0.03 0.00 0.48 -0.75 4.76 4.52 1x3kA1 ASN 76 HB2 -0.06 0.13 0.13 -0.04 2.88 3.04 1x3kA1 ASN 76 HB3 -0.03 -0.06 0.04 -0.04 2.79 2.69 1x3kA1 ASN 76 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.92 1x3kA1 ASN 76 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.64 1x3kA1 CYS 77 H -0.12 0.43 -0.36 -0.55 8.50 7.91 1x3kA1 CYS 77 HA -0.11 0.04 0.48 -0.75 4.58 4.24 1x3kA1 CYS 77 HB2 -0.15 0.14 0.18 -0.04 2.97 3.09 1x3kA1 CYS 77 HB3 0.03 -0.07 -0.05 -0.04 2.97 2.84 1x3kA1 VAL 78 H -0.19 0.58 -0.10 -0.55 8.24 7.97 1x3kA1 VAL 78 HA -0.07 -0.01 0.38 -0.75 4.13 3.67 1x3kA1 VAL 78 HB -0.26 0.16 0.14 -0.04 2.12 2.12 1x3kA1 VAL 78 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.84 1x3kA1 VAL 78 HG23 -0.77 0.04 0.01 -0.04 0.95 0.19 1x3kA1 LYS 79 H -0.00 0.46 -0.28 -0.55 8.42 8.05 1x3kA1 LYS 79 HA 0.02 -0.00 0.37 -0.75 4.32 3.95 1x3kA1 LYS 79 HB2 0.03 0.14 0.15 -0.04 1.87 2.15 1x3kA1 LYS 79 HB3 0.03 -0.07 -0.00 -0.04 1.79 1.71 1x3kA1 LYS 79 HG2 0.05 -0.06 0.03 -0.04 1.46 1.43 1x3kA1 LYS 79 HG3 0.08 0.22 0.05 -0.04 1.46 1.77 1x3kA1 LYS 79 HD2 0.13 -0.03 -0.05 -0.04 1.69 1.70 1x3kA1 LYS 79 HD3 0.08 -0.01 -0.06 -0.04 1.68 1.64 1x3kA1 LYS 79 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.97 1x3kA1 LYS 79 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.97 1x3kA1 ASN 80 H 0.06 0.39 -0.57 -0.55 8.53 7.86 1x3kA1 ASN 80 HA 0.05 0.09 0.80 -0.75 4.76 4.95 1x3kA1 ASN 80 HB2 0.11 0.17 0.05 -0.04 2.88 3.16 1x3kA1 ASN 80 HB3 0.12 -0.13 0.11 -0.04 2.79 2.84 1x3kA1 ASN 80 HD21 0.01 -0.07 -0.07 -0.04 7.03 6.85 1x3kA1 ASN 80 HD22 0.01 0.56 0.05 -0.04 7.74 8.31 1x3kA1 VAL 81 H 0.04 0.53 -0.39 -0.55 8.24 7.86 1x3kA1 VAL 81 HA -0.12 0.06 0.35 -0.75 4.13 3.66 1x3kA1 VAL 81 HB -0.03 0.12 0.19 -0.04 2.12 2.36 1x3kA1 VAL 81 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1x3kA1 VAL 81 HG23 -0.16 -0.04 0.05 -0.04 0.95 0.77 1x3kA1 GLY 82 H 0.01 0.17 -0.44 -0.55 8.43 7.62 1x3kA1 GLY 82 HA2 -0.02 0.14 0.64 -0.51 4.01 4.25 1x3kA1 GLY 82 HA3 -0.00 0.01 0.26 -0.51 4.01 3.76 1x3kA1 ASN 83 H 0.03 0.62 -0.39 -0.55 8.53 8.23 1x3kA1 ASN 83 HA 0.01 0.15 0.90 -0.75 4.76 5.07 1x3kA1 ASN 83 HB2 0.02 0.07 -0.07 -0.04 2.88 2.86 1x3kA1 ASN 83 HB3 0.04 0.02 0.22 -0.04 2.79 3.03 1x3kA1 ASN 83 HD21 0.00 0.02 0.02 -0.04 7.03 7.04 1x3kA1 ASN 83 HD22 0.01 0.07 0.01 -0.04 7.74 7.79 1x3kA1 ASP 84 H 0.01 0.22 0.03 -0.55 8.40 8.12 1x3kA1 ASP 84 HA 0.09 0.13 0.36 -0.75 4.63 4.45 1x3kA1 ASP 84 HB2 -0.07 -0.01 0.11 -0.04 2.71 2.70 1x3kA1 ASP 84 HB3 -0.35 0.05 0.02 -0.04 2.70 2.38 1x3kA1 LYS 85 H -0.03 0.10 -0.09 -0.55 8.42 7.85 1x3kA1 LYS 85 HA -0.06 0.16 0.47 -0.75 4.32 4.14 1x3kA1 LYS 85 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.84 1x3kA1 LYS 85 HB3 -0.02 0.07 -0.00 -0.04 1.79 1.80 1x3kA1 LYS 85 HG2 -0.04 -0.07 0.06 -0.04 1.46 1.37 1x3kA1 LYS 85 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1x3kA1 LYS 85 HD2 -0.01 0.03 0.07 -0.04 1.69 1.75 1x3kA1 LYS 85 HD3 -0.02 0.03 0.08 -0.04 1.68 1.73 1x3kA1 LYS 85 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.87 1x3kA1 LYS 85 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1x3kA1 GLY 86 H 0.01 0.07 -0.22 -0.55 8.43 7.74 1x3kA1 GLY 86 HA2 -0.01 0.05 0.43 -0.51 4.01 3.97 1x3kA1 GLY 86 HA3 0.02 0.06 0.31 -0.51 4.01 3.88 1x3kA1 PHE 87 H 0.15 0.66 -0.02 -0.55 8.34 8.58 1x3kA1 PHE 87 HA -0.07 0.03 0.42 -0.75 4.62 4.24 1x3kA1 PHE 87 HB2 -0.00 0.28 0.03 -0.04 3.15 3.42 1x3kA1 PHE 87 HB3 0.01 0.03 0.16 -0.04 3.06 3.22 1x3kA1 PHE 87 HD2 0.04 0.11 -0.16 -0.04 7.28 7.22 1x3kA1 PHE 87 HE2 -0.05 -0.02 -0.25 -0.04 7.38 7.01 1x3kA1 PHE 87 HZ -0.06 0.06 -0.03 -0.04 7.32 7.25 1x3kA1 GLN 88 H 0.04 0.66 -0.09 -0.55 8.47 8.53 1x3kA1 GLN 88 HA -0.33 -0.01 0.41 -0.75 4.36 3.67 1x3kA1 GLN 88 HB2 -0.13 0.13 0.21 -0.04 2.15 2.33 1x3kA1 GLN 88 HB3 -0.32 -0.06 0.05 -0.04 2.02 1.65 1x3kA1 GLN 88 HG2 -0.67 -0.06 0.04 -0.04 2.40 1.67 1x3kA1 GLN 88 HG3 -0.22 0.03 0.09 -0.04 2.39 2.25 1x3kA1 GLN 88 HE21 -0.58 -0.03 -0.07 -0.04 6.97 6.25 1x3kA1 GLN 88 HE22 -2.02 -0.03 -0.04 -0.04 7.69 5.55 1x3kA1 LYS 89 H -0.09 0.51 -0.22 -0.55 8.42 8.07 1x3kA1 LYS 89 HA -0.08 -0.01 0.40 -0.75 4.32 3.87 1x3kA1 LYS 89 HB2 -0.04 0.04 0.11 -0.04 1.87 1.93 1x3kA1 LYS 89 HB3 -0.06 0.11 0.16 -0.04 1.79 1.97 1x3kA1 LYS 89 HG2 -0.06 -0.00 -0.27 -0.04 1.46 1.09 1x3kA1 LYS 89 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 1x3kA1 LYS 89 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1x3kA1 LYS 89 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1x3kA1 LYS 89 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1x3kA1 LYS 89 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 1x3kA1 VAL 90 H -0.17 0.53 -0.17 -0.55 8.24 7.89 1x3kA1 VAL 90 HA -0.13 -0.01 0.39 -0.75 4.13 3.62 1x3kA1 VAL 90 HB -0.31 0.17 0.12 -0.04 2.12 2.06 1x3kA1 VAL 90 HG13 -0.21 -0.02 -0.15 -0.04 0.97 0.56 1x3kA1 VAL 90 HG23 -0.10 0.05 -0.02 -0.04 0.95 0.84 1x3kA1 ILE 91 H -0.41 0.40 -0.24 -0.55 8.25 7.45 1x3kA1 ILE 91 HA -0.45 0.03 0.41 -0.75 4.18 3.42 1x3kA1 ILE 91 HB -0.54 0.09 0.10 -0.04 1.89 1.51 1x3kA1 ILE 91 HG12 -1.03 -0.05 -0.02 -0.04 1.49 0.35 1x3kA1 ILE 91 HG13 -0.78 0.13 0.05 -0.04 1.21 0.57 1x3kA1 ILE 91 HG23 -0.73 -0.00 -0.13 -0.04 0.93 0.03 1x3kA1 ILE 91 HD13 -1.01 0.01 -0.00 -0.04 0.88 -0.17 1x3kA1 ALA 92 H -0.23 0.75 0.01 -0.55 8.40 8.39 1x3kA1 ALA 92 HA -0.09 -0.02 0.36 -0.75 4.34 3.84 1x3kA1 ALA 92 HB3 -0.05 0.00 0.07 -0.04 1.41 1.39 1x3kA1 ASP 93 H -0.10 0.64 -0.18 -0.55 8.40 8.21 1x3kA1 ASP 93 HA -0.03 -0.01 0.42 -0.75 4.63 4.26 1x3kA1 ASP 93 HB2 -0.07 0.14 0.12 -0.04 2.71 2.86 1x3kA1 ASP 93 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.58 1x3kA1 MET 94 H -0.11 0.38 -0.24 -0.55 8.47 7.95 1x3kA1 MET 94 HA 0.01 0.02 0.49 -0.75 4.52 4.29 1x3kA1 MET 94 HB2 -0.11 -0.03 0.10 -0.04 2.15 2.07 1x3kA1 MET 94 HB3 -0.21 0.10 0.16 -0.04 2.03 2.05 1x3kA1 MET 94 HG2 0.07 -0.04 0.05 -0.04 2.63 2.66 1x3kA1 MET 94 HG3 -0.18 -0.05 -0.01 -0.04 2.56 2.28 1x3kA1 MET 94 HE3 -0.62 0.06 -0.02 -0.04 2.10 1.48 1x3kA1 SER 95 H -0.02 0.49 -0.24 -0.55 8.46 8.15 1x3kA1 SER 95 HA 0.30 -0.01 0.35 -0.75 4.49 4.38 1x3kA1 SER 95 HB2 -0.04 -0.06 -0.00 -0.04 3.95 3.81 1x3kA1 SER 95 HB3 0.04 0.07 0.06 -0.04 3.93 4.05 1x3kA1 GLY 96 H 0.04 0.34 -0.23 -0.55 8.43 8.03 1x3kA1 GLY 96 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 1x3kA1 GLY 96 HA3 0.03 0.07 0.31 -0.51 4.01 3.91 1x3kA1 PRO 97 HA -0.01 0.03 0.46 -0.51 4.44 4.40 1x3kA1 PRO 97 HB2 -0.13 0.07 -0.01 -0.04 2.28 2.18 1x3kA1 PRO 97 HB3 -0.06 -0.04 0.10 -0.04 2.02 1.98 1x3kA1 PRO 97 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1x3kA1 PRO 97 HG3 0.00 -0.03 0.04 -0.04 2.03 2.00 1x3kA1 PRO 97 HD2 0.11 0.42 -0.14 -0.04 3.68 4.03 1x3kA1 PRO 97 HD3 0.04 0.10 0.09 -0.04 3.65 3.83 1x3kA1 HIS 98 H 0.23 0.51 -0.45 -0.55 8.41 8.16 1x3kA1 HIS 98 HA 0.11 0.10 0.84 -0.75 4.63 4.93 1x3kA1 HIS 98 HB2 0.18 0.15 0.09 -0.04 3.26 3.64 1x3kA1 HIS 98 HB3 0.30 -0.06 0.06 -0.04 3.20 3.46 1x3kA1 HIS 98 HD2 0.40 -0.05 -0.03 -0.04 6.97 7.25 1x3kA1 HIS 98 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.68 1x3kA1 VAL 99 H 0.09 0.43 0.01 -0.55 8.24 8.22 1x3kA1 VAL 99 HA 0.02 0.04 0.43 -0.75 4.13 3.87 1x3kA1 VAL 99 HB 0.02 0.03 0.18 -0.04 2.12 2.31 1x3kA1 VAL 99 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.91 1x3kA1 VAL 99 HG23 -0.00 0.03 0.03 -0.04 0.95 0.97 1x3kA1 ALA 100 H 0.03 0.13 -0.25 -0.55 8.40 7.77 1x3kA1 ALA 100 HA 0.02 0.16 0.67 -0.75 4.34 4.43 1x3kA1 ALA 100 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 1x3kA1 ARG 101 H 0.06 0.40 -0.47 -0.55 8.46 7.90 1x3kA1 ARG 101 HA 0.01 0.12 0.71 -0.75 4.34 4.43 1x3kA1 ARG 101 HB2 0.12 0.11 0.19 -0.04 1.90 2.28 1x3kA1 ARG 101 HB3 0.02 -0.06 -0.01 -0.04 1.80 1.71 1x3kA1 ARG 101 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 1x3kA1 ARG 101 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 1x3kA1 ARG 101 HD2 -0.17 -0.05 0.09 -0.04 3.22 3.06 1x3kA1 ARG 101 HD3 -0.09 -0.08 0.01 -0.04 3.22 3.02 1x3kA1 PRO 102 HA 0.02 0.12 0.48 -0.51 4.44 4.55 1x3kA1 PRO 102 HB2 -0.00 -0.05 0.19 -0.04 2.28 2.38 1x3kA1 PRO 102 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 1x3kA1 PRO 102 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1x3kA1 PRO 102 HG3 -0.00 0.02 0.12 -0.04 2.03 2.12 1x3kA1 PRO 102 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1x3kA1 PRO 102 HD3 0.00 0.24 0.26 -0.04 3.65 4.11 1x3kA1 ILE 103 H 0.07 0.68 0.06 -0.55 8.25 8.51 1x3kA1 ILE 103 HA -0.05 0.08 0.91 -0.75 4.18 4.36 1x3kA1 ILE 103 HB 0.04 0.10 0.03 -0.04 1.89 2.02 1x3kA1 ILE 103 HG12 -0.09 -0.01 -0.15 -0.04 1.49 1.20 1x3kA1 ILE 103 HG13 -0.00 -0.10 -0.60 -0.04 1.21 0.47 1x3kA1 ILE 103 HG23 -0.56 0.01 -0.09 -0.04 0.93 0.25 1x3kA1 ILE 103 HD13 0.09 0.02 -0.07 -0.04 0.88 0.88 1x3kA1 THR 104 H -0.03 0.09 0.14 -0.55 8.28 7.92 1x3kA1 THR 104 HA 0.06 0.26 0.59 -0.75 4.39 4.55 1x3kA1 THR 104 HB 0.01 -0.06 0.16 -0.04 4.32 4.39 1x3kA1 THR 104 HG23 -0.01 0.06 0.01 -0.04 1.22 1.25 1x3kA1 HIS 105 H 0.11 0.23 0.19 -0.55 8.41 8.39 1x3kA1 HIS 105 HA 0.37 0.15 0.44 -0.75 4.63 4.84 1x3kA1 HIS 105 HB2 -0.06 -0.02 0.13 -0.04 3.26 3.27 1x3kA1 HIS 105 HB3 -0.04 0.02 0.03 -0.04 3.20 3.17 1x3kA1 HIS 105 HD2 -0.06 0.03 -0.04 -0.04 6.97 6.86 1x3kA1 HIS 105 HE1 -0.50 0.04 0.00 -0.04 7.75 7.24 1x3kA1 GLY 106 H 0.09 0.07 -0.18 -0.55 8.43 7.87 1x3kA1 GLY 106 HA2 0.05 0.10 0.35 -0.51 4.01 4.00 1x3kA1 GLY 106 HA3 0.03 0.08 0.24 -0.51 4.01 3.85 1x3kA1 SER 107 H 0.02 0.10 -0.32 -0.55 8.46 7.72 1x3kA1 SER 107 HA 0.03 0.07 0.39 -0.75 4.49 4.22 1x3kA1 SER 107 HB2 -0.16 0.18 0.10 -0.04 3.95 4.02 1x3kA1 SER 107 HB3 0.03 0.05 -0.03 -0.04 3.93 3.95 1x3kA1 TYR 108 H 0.10 0.39 -0.16 -0.55 8.29 8.07 1x3kA1 TYR 108 HA 0.23 0.05 0.40 -0.75 4.56 4.49 1x3kA1 TYR 108 HB2 0.37 0.06 0.13 -0.04 3.06 3.58 1x3kA1 TYR 108 HB3 0.61 -0.02 -0.02 -0.04 2.98 3.51 1x3kA1 TYR 108 HD2 0.35 -0.06 -0.10 -0.04 7.15 7.30 1x3kA1 TYR 108 HE2 0.27 0.08 -0.10 -0.04 6.85 7.06 1x3kA1 ASN 109 H 0.16 0.72 -0.12 -0.55 8.53 8.74 1x3kA1 ASN 109 HA -0.23 0.02 0.44 -0.75 4.76 4.24 1x3kA1 ASN 109 HB2 0.01 0.05 0.10 -0.04 2.88 3.00 1x3kA1 ASN 109 HB3 -0.07 -0.05 0.02 -0.04 2.79 2.66 1x3kA1 ASN 109 HD21 0.11 -0.04 -0.07 -0.04 7.03 6.99 1x3kA1 ASN 109 HD22 0.06 -0.06 -0.15 -0.04 7.74 7.55 1x3kA1 ASP 110 H 0.01 0.57 -0.21 -0.55 8.40 8.21 1x3kA1 ASP 110 HA -0.06 0.00 0.44 -0.75 4.63 4.26 1x3kA1 ASP 110 HB2 -0.15 0.12 0.17 -0.04 2.71 2.80 1x3kA1 ASP 110 HB3 -1.01 -0.03 0.02 -0.04 2.70 1.64 1x3kA1 LEU 111 H 0.07 0.46 -0.26 -0.55 8.37 8.09 1x3kA1 LEU 111 HA -0.15 0.02 0.45 -0.75 4.35 3.92 1x3kA1 LEU 111 HB2 -0.69 0.02 0.09 -0.04 1.64 1.03 1x3kA1 LEU 111 HB3 0.03 0.19 0.15 -0.04 1.64 1.97 1x3kA1 LEU 111 HG 0.03 -0.03 -0.23 -0.04 1.64 1.36 1x3kA1 LEU 111 HD13 -0.21 -0.02 -0.01 -0.04 0.93 0.65 1x3kA1 LEU 111 HD23 0.10 0.00 -0.05 -0.04 0.89 0.90 1x3kA1 ARG 112 H 0.09 0.44 -0.17 -0.55 8.46 8.27 1x3kA1 ARG 112 HA 0.08 -0.00 0.38 -0.75 4.34 4.05 1x3kA1 ARG 112 HB2 0.17 0.02 0.10 -0.04 1.90 2.14 1x3kA1 ARG 112 HB3 -0.04 0.21 0.18 -0.04 1.80 2.11 1x3kA1 ARG 112 HG2 0.06 -0.02 -0.27 -0.04 1.67 1.40 1x3kA1 ARG 112 HG3 0.14 -0.05 0.01 -0.04 1.67 1.73 1x3kA1 ARG 112 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 1x3kA1 ARG 112 HD3 -0.15 0.02 -0.03 -0.04 3.22 3.02 1x3kA1 GLY 113 H 0.08 0.47 -0.31 -0.55 8.43 8.12 1x3kA1 GLY 113 HA2 0.14 -0.02 0.40 -0.51 4.01 4.02 1x3kA1 GLY 113 HA3 0.12 0.08 0.28 -0.51 4.01 3.98 1x3kA1 VAL 114 H 0.19 0.48 -0.14 -0.55 8.24 8.22 1x3kA1 VAL 114 HA 0.18 0.02 0.44 -0.75 4.13 4.01 1x3kA1 VAL 114 HB 0.22 0.10 0.14 -0.04 2.12 2.54 1x3kA1 VAL 114 HG13 0.22 -0.00 -0.09 -0.04 0.97 1.06 1x3kA1 VAL 114 HG23 0.46 0.07 0.04 -0.04 0.95 1.48 1x3kA1 ILE 115 H 0.13 0.53 -0.19 -0.55 8.25 8.17 1x3kA1 ILE 115 HA 0.12 0.01 0.39 -0.75 4.18 3.95 1x3kA1 ILE 115 HB 0.07 0.16 0.15 -0.04 1.89 2.22 1x3kA1 ILE 115 HG12 0.11 -0.06 -0.02 -0.04 1.49 1.49 1x3kA1 ILE 115 HG13 0.07 0.14 0.03 -0.04 1.21 1.41 1x3kA1 ILE 115 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.79 1x3kA1 ILE 115 HD13 -0.48 -0.02 -0.08 -0.04 0.88 0.26 1x3kA1 TYR 116 H 0.24 0.55 -0.11 -0.55 8.29 8.42 1x3kA1 TYR 116 HA -0.06 -0.02 0.35 -0.75 4.56 4.09 1x3kA1 TYR 116 HB2 0.13 0.09 0.11 -0.04 3.06 3.35 1x3kA1 TYR 116 HB3 0.05 0.08 0.10 -0.04 2.98 3.18 1x3kA1 TYR 116 HD2 0.17 0.03 -0.07 -0.04 7.15 7.24 1x3kA1 TYR 116 HE2 0.16 -0.01 -0.02 -0.04 6.85 6.94 1x3kA1 ASP 117 H 0.11 0.62 -0.15 -0.55 8.40 8.43 1x3kA1 ASP 117 HA -0.15 -0.03 0.40 -0.75 4.63 4.09 1x3kA1 ASP 117 HB2 0.03 0.13 0.14 -0.04 2.71 2.97 1x3kA1 ASP 117 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 1x3kA1 SER 118 H -0.08 0.43 -0.32 -0.55 8.46 7.94 1x3kA1 SER 118 HA -0.19 0.03 0.44 -0.75 4.49 4.02 1x3kA1 SER 118 HB2 -0.01 -0.09 0.07 -0.04 3.95 3.88 1x3kA1 SER 118 HB3 0.02 0.04 0.11 -0.04 3.93 4.06 1x3kA1 MET 119 H -0.29 0.36 -0.27 -0.55 8.47 7.72 1x3kA1 MET 119 HA -0.19 0.09 0.55 -0.75 4.52 4.21 1x3kA1 MET 119 HB2 -0.49 0.05 0.11 -0.04 2.15 1.78 1x3kA1 MET 119 HB3 -0.41 -0.06 0.04 -0.04 2.03 1.56 1x3kA1 MET 119 HG2 -0.31 -0.02 -0.01 -0.04 2.63 2.25 1x3kA1 MET 119 HG3 -0.23 0.17 0.01 -0.04 2.56 2.48 1x3kA1 MET 119 HE3 -1.06 -0.01 -0.13 -0.04 2.10 0.85 1x3kA1 HIS 120 H -0.53 0.31 -0.25 -0.55 8.41 7.40 1x3kA1 HIS 120 HA -0.16 0.00 0.29 -0.75 4.63 4.00 1x3kA1 HIS 120 HB2 -0.11 0.11 -0.16 -0.04 3.26 3.06 1x3kA1 HIS 120 HB3 -0.09 -0.10 0.15 -0.04 3.20 3.12 1x3kA1 HIS 120 HD2 -0.08 0.12 -0.12 -0.04 6.97 6.85 1x3kA1 HIS 120 HE1 -0.02 -0.10 0.02 -0.04 7.75 7.61 1x3kA1 LEU 121 H -0.37 0.06 -0.19 -0.55 8.37 7.33 1x3kA1 LEU 121 HA -0.11 0.15 0.54 -0.75 4.35 4.16 1x3kA1 LEU 121 HB2 -0.19 -0.04 -0.01 -0.04 1.64 1.35 1x3kA1 LEU 121 HB3 -0.01 -0.14 -0.02 -0.04 1.64 1.43 1x3kA1 LEU 121 HG -0.42 0.00 -0.15 -0.04 1.64 1.03 1x3kA1 LEU 121 HD13 -0.27 -0.01 -0.14 -0.04 0.93 0.47 1x3kA1 LEU 121 HD23 -0.21 0.05 -0.02 -0.04 0.89 0.67 1x3kA1 ASP 122 H 0.00 0.07 0.19 -0.55 8.40 8.12 1x3kA1 ASP 122 HA 0.04 0.21 0.59 -0.75 4.63 4.72 1x3kA1 ASP 122 HB2 0.07 -0.06 0.20 -0.04 2.71 2.88 1x3kA1 ASP 122 HB3 0.04 0.16 0.16 -0.04 2.70 3.01 1x3kA1 SER 123 H 0.07 0.20 0.16 -0.55 8.46 8.34 1x3kA1 SER 123 HA 0.12 0.15 0.35 -0.75 4.49 4.36 1x3kA1 SER 123 HB2 0.06 0.04 0.04 -0.04 3.95 4.05 1x3kA1 SER 123 HB3 0.07 0.09 0.10 -0.04 3.93 4.15 1x3kA1 THR 124 H 0.08 0.09 -0.14 -0.55 8.28 7.77 1x3kA1 THR 124 HA 0.02 0.14 0.49 -0.75 4.39 4.28 1x3kA1 THR 124 HB -0.01 -0.03 0.08 -0.04 4.32 4.33 1x3kA1 THR 124 HG23 -0.11 0.02 -0.09 -0.04 1.22 0.99 1x3kA1 HIS 125 H 0.22 0.08 -0.13 -0.55 8.41 8.04 1x3kA1 HIS 125 HA 0.09 0.07 0.49 -0.75 4.63 4.53 1x3kA1 HIS 125 HB2 0.03 -0.02 0.10 -0.04 3.26 3.33 1x3kA1 HIS 125 HB3 0.06 0.09 0.04 -0.04 3.20 3.34 1x3kA1 HIS 125 HD2 0.06 0.27 0.13 -0.04 6.97 7.39 1x3kA1 HIS 125 HE1 0.02 0.02 0.01 -0.04 7.75 7.75 1x3kA1 GLY 126 H 0.18 0.50 -0.28 -0.55 8.43 8.29 1x3kA1 GLY 126 HA2 0.38 0.04 0.33 -0.51 4.01 4.26 1x3kA1 GLY 126 HA3 0.30 0.13 0.19 -0.51 4.01 4.12 1x3kA1 ALA 127 H 0.13 0.49 -0.27 -0.55 8.40 8.20 1x3kA1 ALA 127 HA 0.08 0.05 0.41 -0.75 4.34 4.12 1x3kA1 ALA 127 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1x3kA1 ALA 128 H 0.09 0.36 -0.20 -0.55 8.40 8.10 1x3kA1 ALA 128 HA 0.01 0.01 0.44 -0.75 4.34 4.04 1x3kA1 ALA 128 HB3 0.06 0.04 0.12 -0.04 1.41 1.59 1x3kA1 TRP 129 H 0.35 0.63 -0.15 -0.55 7.97 8.26 1x3kA1 TRP 129 HA 0.03 0.01 0.43 -0.75 4.62 4.33 1x3kA1 TRP 129 HB2 0.13 0.06 0.09 -0.04 3.23 3.47 1x3kA1 TRP 129 HB3 0.21 0.08 0.15 -0.04 3.23 3.62 1x3kA1 TRP 129 HD1 0.34 0.01 -0.14 -0.04 7.22 7.40 1x3kA1 TRP 129 HE1 0.05 0.01 -0.09 -0.04 10.20 10.13 1x3kA1 TRP 129 HE3 0.06 -0.02 0.03 -0.04 7.59 7.62 1x3kA1 TRP 129 HZ2 -0.30 -0.00 -0.07 -0.04 7.44 7.03 1x3kA1 TRP 129 HZ3 -0.09 0.04 -0.02 -0.04 7.13 7.01 1x3kA1 TRP 129 HH2 -0.91 0.01 -0.06 -0.04 7.19 6.19 1x3kA1 ASN 130 H 0.21 0.70 -0.13 -0.55 8.53 8.76 1x3kA1 ASN 130 HA -0.10 -0.01 0.43 -0.75 4.76 4.32 1x3kA1 ASN 130 HB2 0.03 0.12 0.14 -0.04 2.88 3.12 1x3kA1 ASN 130 HB3 -0.05 -0.05 0.03 -0.04 2.79 2.69 1x3kA1 ASN 130 HD21 -0.43 -0.05 -0.04 -0.04 7.03 6.47 1x3kA1 ASN 130 HD22 0.03 -0.02 -0.11 -0.04 7.74 7.60 1x3kA1 LYS 131 H -0.05 0.39 -0.39 -0.55 8.42 7.81 1x3kA1 LYS 131 HA -0.12 0.05 0.53 -0.75 4.32 4.03 1x3kA1 LYS 131 HB2 -0.07 0.07 0.15 -0.04 1.87 1.97 1x3kA1 LYS 131 HB3 -0.12 0.09 0.16 -0.04 1.79 1.88 1x3kA1 LYS 131 HG2 -0.21 0.06 -0.10 -0.04 1.46 1.17 1x3kA1 LYS 131 HG3 -0.14 -0.01 0.06 -0.04 1.46 1.33 1x3kA1 LYS 131 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.54 1x3kA1 LYS 131 HD3 -0.10 -0.12 0.02 -0.04 1.68 1.44 1x3kA1 LYS 131 HE2 -0.14 0.22 -0.29 -0.04 2.99 2.74 1x3kA1 LYS 131 HE3 -0.11 -0.03 -0.06 -0.04 2.99 2.75 1x3kA1 MET 132 H -0.24 0.49 -0.08 -0.55 8.47 8.10 1x3kA1 MET 132 HA -0.38 0.04 0.46 -0.75 4.52 3.88 1x3kA1 MET 132 HB2 -0.30 0.06 0.16 -0.04 2.15 2.02 1x3kA1 MET 132 HB3 -0.62 0.09 0.12 -0.04 2.03 1.58 1x3kA1 MET 132 HG2 -0.34 -0.06 0.03 -0.04 2.63 2.22 1x3kA1 MET 132 HG3 -0.34 -0.01 0.03 -0.04 2.56 2.20 1x3kA1 MET 132 HE3 -0.43 -0.01 -0.20 -0.04 2.10 1.42 1x3kA1 MET 133 H -0.41 0.62 -0.05 -0.55 8.47 8.08 1x3kA1 MET 133 HA -0.16 0.01 0.45 -0.75 4.52 4.07 1x3kA1 MET 133 HB2 -0.21 0.05 0.11 -0.04 2.15 2.06 1x3kA1 MET 133 HB3 0.03 -0.04 -0.01 -0.04 2.03 1.97 1x3kA1 MET 133 HG2 -1.29 0.12 0.01 -0.04 2.63 1.43 1x3kA1 MET 133 HG3 -0.26 -0.01 -0.04 -0.04 2.56 2.21 1x3kA1 MET 133 HE3 -0.05 -0.00 -0.00 -0.04 2.10 2.00 1x3kA1 ASP 134 H -0.09 0.56 -0.29 -0.55 8.40 8.03 1x3kA1 ASP 134 HA 0.10 -0.01 0.46 -0.75 4.63 4.42 1x3kA1 ASP 134 HB2 -0.09 0.13 0.21 -0.04 2.71 2.92 1x3kA1 ASP 134 HB3 -0.02 -0.00 0.04 -0.04 2.70 2.67 1x3kA1 ASN 135 H -0.16 0.43 -0.30 -0.55 8.53 7.96 1x3kA1 ASN 135 HA -0.13 0.04 0.48 -0.75 4.76 4.39 1x3kA1 ASN 135 HB2 -0.41 0.19 0.21 -0.04 2.88 2.84 1x3kA1 ASN 135 HB3 -0.52 -0.09 -0.01 -0.04 2.79 2.12 1x3kA1 ASN 135 HD21 -0.74 0.59 0.00 -0.04 7.03 6.84 1x3kA1 ASN 135 HD22 -0.84 -0.08 -0.00 -0.04 7.74 6.78 1x3kA1 PHE 136 H 0.17 0.57 -0.09 -0.55 8.34 8.43 1x3kA1 PHE 136 HA -0.13 -0.00 0.35 -0.75 4.62 4.09 1x3kA1 PHE 136 HB2 -0.12 0.04 0.10 -0.04 3.15 3.13 1x3kA1 PHE 136 HB3 -0.31 0.14 0.20 -0.04 3.06 3.05 1x3kA1 PHE 136 HD2 -1.27 0.02 -0.16 -0.04 7.28 5.83 1x3kA1 PHE 136 HE2 -1.13 0.00 -0.11 -0.04 7.38 6.10 1x3kA1 PHE 136 HZ -1.11 0.02 -0.08 -0.04 7.32 6.11 1x3kA1 PHE 137 H 0.18 0.64 -0.13 -0.55 8.34 8.47 1x3kA1 PHE 137 HA -0.32 -0.01 0.49 -0.75 4.62 4.03 1x3kA1 PHE 137 HB2 -0.05 0.14 0.11 -0.04 3.15 3.31 1x3kA1 PHE 137 HB3 -0.42 -0.05 0.01 -0.04 3.06 2.57 1x3kA1 PHE 137 HD2 -0.44 0.10 -0.00 -0.04 7.28 6.90 1x3kA1 PHE 137 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.27 1x3kA1 PHE 137 HZ 0.06 0.04 -0.07 -0.04 7.32 7.32 1x3kA1 TYR 138 H 0.18 0.49 -0.31 -0.55 8.29 8.09 1x3kA1 TYR 138 HA 0.12 0.02 0.41 -0.75 4.56 4.35 1x3kA1 TYR 138 HB2 0.08 0.15 0.05 -0.04 3.06 3.30 1x3kA1 TYR 138 HB3 0.10 0.04 0.11 -0.04 2.98 3.18 1x3kA1 TYR 138 HD2 0.24 0.01 -0.09 -0.04 7.15 7.26 1x3kA1 TYR 138 HE2 0.26 -0.00 -0.03 -0.04 6.85 7.03 1x3kA1 VAL 139 H 0.01 0.60 -0.12 -0.55 8.24 8.19 1x3kA1 VAL 139 HA -0.35 0.01 0.39 -0.75 4.13 3.44 1x3kA1 VAL 139 HB -0.41 0.14 0.14 -0.04 2.12 1.95 1x3kA1 VAL 139 HG13 -0.81 -0.02 -0.07 -0.04 0.97 0.02 1x3kA1 VAL 139 HG23 -0.30 0.02 0.03 -0.04 0.95 0.66 1x3kA1 PHE 140 H -0.37 0.65 -0.06 -0.55 8.34 8.00 1x3kA1 PHE 140 HA -0.45 0.02 0.33 -0.75 4.62 3.76 1x3kA1 PHE 140 HB2 -1.13 0.09 0.07 -0.04 3.15 2.14 1x3kA1 PHE 140 HB3 -0.78 -0.02 0.12 -0.04 3.06 2.34 1x3kA1 PHE 140 HD2 -0.54 -0.01 -0.04 -0.04 7.28 6.65 1x3kA1 PHE 140 HE2 -1.17 -0.00 -0.07 -0.04 7.38 6.09 1x3kA1 PHE 140 HZ -0.70 0.02 -0.06 -0.04 7.32 6.54 1x3kA1 TYR 141 H -0.23 0.72 -0.11 -0.55 8.29 8.12 1x3kA1 TYR 141 HA -0.36 0.02 0.45 -0.75 4.56 3.91 1x3kA1 TYR 141 HB2 -0.08 0.17 0.13 -0.04 3.06 3.25 1x3kA1 TYR 141 HB3 -0.06 -0.06 0.02 -0.04 2.98 2.84 1x3kA1 TYR 141 HD2 -0.27 0.02 -0.07 -0.04 7.15 6.79 1x3kA1 TYR 141 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.58 1x3kA1 GLU 142 H -0.12 0.58 -0.23 -0.55 8.60 8.28 1x3kA1 GLU 142 HA -0.07 0.01 0.41 -0.75 4.29 3.89 1x3kA1 GLU 142 HB2 0.05 0.10 0.15 -0.04 2.09 2.35 1x3kA1 GLU 142 HB3 -0.06 0.04 -0.01 -0.04 1.99 1.93 1x3kA1 GLU 142 HG2 -0.68 0.19 0.10 -0.04 2.34 1.91 1x3kA1 GLU 142 HG3 -0.69 -0.09 -0.01 -0.04 2.34 1.51 1x3kA1 CYS 143 H -0.06 0.59 -0.29 -0.55 8.50 8.19 1x3kA1 CYS 143 HA -0.01 -0.16 0.30 -0.75 4.58 3.96 1x3kA1 CYS 143 HB2 -0.11 0.19 0.14 -0.04 2.97 3.16 1x3kA1 CYS 143 HB3 -0.04 -0.04 0.00 -0.04 2.97 2.84 1x3kA1 LEU 144 H -0.21 0.52 -0.08 -0.55 8.37 8.06 1x3kA1 LEU 144 HA -0.11 0.04 0.42 -0.75 4.35 3.95 1x3kA1 LEU 144 HB2 -0.13 0.03 0.13 -0.04 1.64 1.64 1x3kA1 LEU 144 HB3 -0.08 0.02 0.05 -0.04 1.64 1.58 1x3kA1 LEU 144 HG -0.93 0.19 -0.00 -0.04 1.64 0.85 1x3kA1 LEU 144 HD13 -0.42 -0.02 -0.06 -0.04 0.93 0.38 1x3kA1 LEU 144 HD23 -0.23 0.01 -0.12 -0.04 0.89 0.50 1x3kA1 ASP 145 H -0.05 0.40 -0.45 -0.55 8.40 7.76 1x3kA1 ASP 145 HA -0.02 0.09 0.55 -0.75 4.63 4.49 1x3kA1 ASP 145 HB2 -0.03 0.09 0.13 -0.04 2.71 2.86 1x3kA1 ASP 145 HB3 -0.02 -0.08 0.13 -0.04 2.70 2.69 1x3kA1 GLY 146 H -0.04 0.42 -0.60 -0.55 8.43 7.67 1x3kA1 GLY 146 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 1x3kA1 GLY 146 HA3 -0.03 0.09 0.56 -0.51 4.01 4.12 1x3kA1 ARG 147 H -0.04 0.69 -0.04 -0.55 8.46 8.51 1x3kA1 ARG 147 HA -0.07 0.12 0.85 -0.75 4.34 4.49 1x3kA1 ARG 147 HB2 -0.08 0.08 0.10 -0.04 1.90 1.96 1x3kA1 ARG 147 HB3 -0.12 -0.10 0.14 -0.04 1.80 1.68 1x3kA1 ARG 147 HG2 -0.05 0.02 -0.12 -0.04 1.67 1.48 1x3kA1 ARG 147 HG3 -0.04 0.13 -0.36 -0.04 1.67 1.36 1x3kA1 ARG 147 HD2 -0.05 -0.06 -0.00 -0.04 3.22 3.07 1x3kA1 ARG 147 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.12 1x3kA1 CYS 148 H -0.04 0.21 -0.17 -0.55 8.50 7.96 1x3kA1 CYS 148 HA 0.13 0.17 0.54 -0.75 4.58 4.66 1x3kA1 CYS 148 HB2 0.01 0.08 0.10 -0.04 2.97 3.11 1x3kA1 CYS 148 HB3 0.01 0.02 -0.04 -0.04 2.97 2.92 1x3kA1 SER 149 H -0.07 0.15 -0.09 -0.55 8.46 7.91 1x3kA1 SER 149 HA -0.04 0.09 0.35 -0.75 4.49 4.14 1x3kA1 SER 149 HB2 -0.05 0.04 0.06 -0.04 3.95 3.96 1x3kA1 SER 149 HB3 -0.04 0.03 0.08 -0.04 3.93 3.96 1x3kA1 GLN 150 H -0.29 0.18 -0.61 -0.55 8.47 7.20 1x3kA1 GLN 150 HA -0.20 0.07 0.33 -0.75 4.36 3.81 1x3kA1 GLN 150 HB2 -0.35 -0.01 0.04 -0.04 2.15 1.78 1x3kA1 GLN 150 HB3 -0.30 -0.01 0.02 -0.04 2.02 1.69 1x3kA1 GLN 150 HG2 -0.90 0.20 -0.04 -0.04 2.40 1.62 1x3kA1 GLN 150 HG3 -2.10 -0.02 -0.25 -0.04 2.39 -0.02 1x3kA1 GLN 150 HE21 -0.17 -0.07 0.02 -0.04 6.97 6.71 1x3kA1 GLN 150 HE22 -0.32 0.50 0.13 -0.04 7.69 7.96 1x3kA1 PHE 151 H -0.25 0.42 -0.42 -0.55 8.34 7.54 1x3kA1 PHE 151 HA -0.08 0.13 0.66 -0.75 4.62 4.58 1x3kA1 PHE 151 HB2 -0.08 0.12 -0.01 -0.04 3.15 3.13 1x3kA1 PHE 151 HB3 -0.10 -0.08 0.08 -0.04 3.06 2.92 1x3kA1 PHE 151 HD2 -0.11 0.04 0.01 -0.04 7.28 7.19 1x3kA1 PHE 151 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1x3kA1 PHE 151 HZ -0.20 0.03 -0.08 -0.04 7.32 7.04 1x3kA1 SER 152 H -0.02 0.39 -0.39 -0.55 8.46 7.90 1x3kA1 SER 152 HA 0.02 0.08 0.21 -0.75 4.49 4.05 1x3kA1 SER 152 HB2 -0.02 0.19 0.11 -0.04 3.95 4.18 1x3kA1 SER 152 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.89