============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 7 1.000 52.024 67.113 -19.651 -99.200 -91.000 PHE 27 1.000 54.156 57.478 -4.446 -99.200 -91.000 TRP 29 1.040 56.157 63.228 -7.395 -99.200 -91.000 TRP6 29 1.020 56.112 63.028 -9.741 -99.200 -91.000 HIS 31 0.900 46.463 68.428 -7.533 -99.200 -91.000 PHE 83 1.000 56.774 71.278 -9.820 -99.200 -91.000 PHE 88 1.000 49.084 72.650 -20.121 -99.200 -91.000 TRP 98 1.040 54.939 70.964 -20.963 -99.200 -91.000 TRP6 98 1.020 54.583 71.720 -18.742 -99.200 -91.000 PHE 105 1.000 63.187 76.891 -18.634 -99.200 -91.000 PHE 110 1.000 54.035 58.170 -15.504 -99.200 -91.000 PHE 113 1.000 42.367 58.636 -20.695 -99.200 -91.000 PHE 114 1.000 43.589 58.764 -12.541 -99.200 -91.000 PHE 146 1.000 30.659 64.300 -19.958 -99.200 -91.000 PHE 149 1.000 38.203 63.442 -22.380 -99.200 -91.000 HIS 159 0.900 51.793 64.171 -29.870 -99.200 -91.000 TYR 160 0.840 52.073 63.812 -24.662 -99.200 -91.000 PHE 163 1.000 56.104 60.902 -30.059 -99.200 -91.000 TYR 179 0.840 47.061 56.200 -3.792 -99.200 -91.000 PHE 186 1.000 53.052 58.766 -9.724 -99.200 -91.000 PHE 191 1.000 58.762 58.960 -10.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ukdA1 SER 4 HA 0.00 -0.12 0.20 -0.75 4.49 3.82 3ukdA1 SER 4 HB2 -0.01 -0.00 -0.09 -0.04 3.95 3.81 3ukdA1 SER 4 HB3 0.00 0.03 -0.03 -0.04 3.93 3.90 3ukdA1 LYS 5 H 0.01 0.01 0.07 -0.55 8.42 7.95 3ukdA1 LYS 5 HA 0.03 0.16 0.60 -0.75 4.32 4.35 3ukdA1 LYS 5 HB2 0.03 0.06 -0.06 -0.04 1.87 1.86 3ukdA1 LYS 5 HB3 0.00 0.01 0.02 -0.04 1.79 1.78 3ukdA1 LYS 5 HG2 0.01 -0.10 0.08 -0.04 1.46 1.41 3ukdA1 LYS 5 HG3 0.02 -0.01 -0.10 -0.04 1.46 1.33 3ukdA1 LYS 5 HD2 0.03 -0.07 -0.07 -0.04 1.69 1.53 3ukdA1 LYS 5 HD3 0.03 0.03 -0.30 -0.04 1.68 1.40 3ukdA1 LYS 5 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3ukdA1 LYS 5 HE3 0.00 -0.07 -0.05 -0.04 2.99 2.82 3ukdA1 PRO 6 HA -0.08 0.08 0.56 -0.51 4.44 4.50 3ukdA1 PRO 6 HB2 0.19 -0.17 -0.01 -0.04 2.28 2.25 3ukdA1 PRO 6 HB3 0.26 0.21 0.23 -0.04 2.02 2.67 3ukdA1 PRO 6 HG2 0.18 -0.04 0.09 -0.04 2.03 2.22 3ukdA1 PRO 6 HG3 0.17 0.07 0.19 -0.04 2.03 2.42 3ukdA1 PRO 6 HD2 0.07 0.27 0.35 -0.04 3.68 4.33 3ukdA1 PRO 6 HD3 0.06 0.19 0.33 -0.04 3.65 4.19 3ukdA1 ASN 7 H -0.27 0.13 0.22 -0.55 8.53 8.06 3ukdA1 ASN 7 HA -0.03 0.31 0.94 -0.75 4.76 5.22 3ukdA1 ASN 7 HB2 -0.66 -0.09 0.13 -0.04 2.88 2.21 3ukdA1 ASN 7 HB3 -0.08 0.00 0.09 -0.04 2.79 2.76 3ukdA1 ASN 7 HD21 0.10 0.04 -0.01 -0.04 7.03 7.12 3ukdA1 ASN 7 HD22 -0.16 -0.05 0.03 -0.04 7.74 7.52 3ukdA1 VAL 8 H -0.01 0.59 0.23 -0.55 8.24 8.50 3ukdA1 VAL 8 HA 0.08 0.31 0.91 -0.75 4.13 4.69 3ukdA1 VAL 8 HB 0.02 -0.05 -0.08 -0.04 2.12 1.97 3ukdA1 VAL 8 HG13 -0.35 -0.05 -0.28 -0.04 0.97 0.25 3ukdA1 VAL 8 HG23 0.29 0.00 -0.23 -0.04 0.95 0.97 3ukdA1 VAL 9 H 0.20 0.68 0.34 -0.55 8.24 8.91 3ukdA1 VAL 9 HA -0.38 0.20 0.98 -0.75 4.13 4.19 3ukdA1 VAL 9 HB -0.04 -0.04 0.14 -0.04 2.12 2.14 3ukdA1 VAL 9 HG13 -0.33 0.01 -0.17 -0.04 0.97 0.44 3ukdA1 VAL 9 HG23 -0.77 -0.01 -0.07 -0.04 0.95 0.05 3ukdA1 PHE 10 H -0.30 0.36 0.25 -0.55 8.34 8.10 3ukdA1 PHE 10 HA -0.09 0.27 0.91 -0.75 4.62 4.96 3ukdA1 PHE 10 HB2 -0.23 -0.07 0.24 -0.04 3.15 3.04 3ukdA1 PHE 10 HB3 -0.14 0.04 0.12 -0.04 3.06 3.04 3ukdA1 PHE 10 HD2 -0.40 0.04 0.01 -0.04 7.28 6.89 3ukdA1 PHE 10 HE2 -0.85 -0.02 -0.11 -0.04 7.38 6.35 3ukdA1 PHE 10 HZ -1.58 -0.02 -0.10 -0.04 7.32 5.57 3ukdA1 VAL 11 H 0.17 0.69 0.38 -0.55 8.24 8.92 3ukdA1 VAL 11 HA 0.08 0.30 1.06 -0.75 4.13 4.82 3ukdA1 VAL 11 HB 0.16 -0.19 0.19 -0.04 2.12 2.25 3ukdA1 VAL 11 HG13 0.25 -0.00 -0.06 -0.04 0.97 1.12 3ukdA1 VAL 11 HG23 0.09 0.05 -0.17 -0.04 0.95 0.87 3ukdA1 LEU 12 H 0.14 0.74 0.23 -0.55 8.37 8.93 3ukdA1 LEU 12 HA 0.17 0.09 0.98 -0.75 4.35 4.84 3ukdA1 LEU 12 HB2 0.23 0.04 -0.07 -0.04 1.64 1.80 3ukdA1 LEU 12 HB3 0.29 -0.05 0.04 -0.04 1.64 1.87 3ukdA1 LEU 12 HG 0.04 -0.04 -0.45 -0.04 1.64 1.15 3ukdA1 LEU 12 HD13 -0.09 0.02 -0.15 -0.04 0.93 0.67 3ukdA1 LEU 12 HD23 0.03 -0.02 -0.22 -0.04 0.89 0.64 3ukdA1 GLY 13 H 0.32 0.27 0.18 -0.55 8.43 8.65 3ukdA1 GLY 13 HA2 0.15 0.08 0.38 -0.51 4.01 4.11 3ukdA1 GLY 13 HA3 0.05 0.10 0.59 -0.51 4.01 4.24 3ukdA1 GLY 14 H -0.25 0.19 0.15 -0.55 8.43 7.98 3ukdA1 GLY 14 HA2 -1.29 0.12 0.43 -0.51 4.01 2.76 3ukdA1 GLY 14 HA3 -0.57 0.08 0.29 -0.51 4.01 3.31 3ukdA1 PRO 15 HA -0.04 -0.03 0.53 -0.51 4.44 4.39 3ukdA1 PRO 15 HB2 -0.11 0.04 0.07 -0.04 2.28 2.25 3ukdA1 PRO 15 HB3 -0.10 0.06 0.08 -0.04 2.02 2.02 3ukdA1 PRO 15 HG2 -0.09 0.07 -0.04 -0.04 2.03 1.93 3ukdA1 PRO 15 HG3 -0.03 0.08 0.05 -0.04 2.03 2.10 3ukdA1 PRO 15 HD2 0.17 0.09 0.15 -0.04 3.68 4.05 3ukdA1 PRO 15 HD3 -0.23 0.14 0.18 -0.04 3.65 3.70 3ukdA1 GLY 16 H -0.03 0.08 0.22 -0.55 8.43 8.15 3ukdA1 GLY 16 HA2 -0.04 -0.05 0.29 -0.51 4.01 3.70 3ukdA1 GLY 16 HA3 -0.02 0.20 0.27 -0.51 4.01 3.96 3ukdA1 SER 17 H -0.06 0.38 -0.27 -0.55 8.46 7.97 3ukdA1 SER 17 HA -0.07 0.15 0.43 -0.75 4.49 4.24 3ukdA1 SER 17 HB2 -0.05 0.07 -0.02 -0.04 3.95 3.90 3ukdA1 SER 17 HB3 -0.10 -0.06 -0.03 -0.04 3.93 3.70 3ukdA1 GLY 18 H -0.10 -0.13 -0.24 -0.55 8.43 7.42 3ukdA1 GLY 18 HA2 -0.15 -0.01 0.12 -0.51 4.01 3.46 3ukdA1 GLY 18 HA3 -0.28 0.33 0.69 -0.51 4.01 4.24 3ukdA1 LYS 19 H -0.07 0.01 0.00 -0.55 8.42 7.80 3ukdA1 LYS 19 HA -0.02 0.18 0.11 -0.75 4.32 3.84 3ukdA1 LYS 19 HB2 0.07 -0.08 0.08 -0.04 1.87 1.89 3ukdA1 LYS 19 HB3 0.15 0.09 -0.02 -0.04 1.79 1.97 3ukdA1 LYS 19 HG2 0.29 0.13 -0.25 -0.04 1.46 1.59 3ukdA1 LYS 19 HG3 0.05 -0.15 -0.08 -0.04 1.46 1.25 3ukdA1 LYS 19 HD2 0.15 0.18 -0.15 -0.04 1.69 1.83 3ukdA1 LYS 19 HD3 0.14 -0.01 -0.42 -0.04 1.68 1.35 3ukdA1 LYS 19 HE2 0.07 -0.10 -0.03 -0.04 2.99 2.89 3ukdA1 LYS 19 HE3 0.08 0.03 0.00 -0.04 2.99 3.06 3ukdA1 GLY 20 H -0.02 0.03 -0.08 -0.55 8.43 7.81 3ukdA1 GLY 20 HA2 0.01 0.10 0.21 -0.51 4.01 3.82 3ukdA1 GLY 20 HA3 0.03 0.07 0.28 -0.51 4.01 3.88 3ukdA1 THR 21 H -0.11 0.00 -0.39 -0.55 8.28 7.23 3ukdA1 THR 21 HA -0.11 0.09 0.23 -0.75 4.39 3.85 3ukdA1 THR 21 HB -0.17 0.12 0.10 -0.04 4.32 4.33 3ukdA1 THR 21 HG23 -0.11 0.01 -0.06 -0.04 1.22 1.02 3ukdA1 GLN 22 H -0.23 0.50 -0.07 -0.55 8.47 8.13 3ukdA1 GLN 22 HA -0.16 0.05 0.36 -0.75 4.36 3.85 3ukdA1 GLN 22 HB2 -0.21 0.06 0.03 -0.04 2.15 1.99 3ukdA1 GLN 22 HB3 0.08 -0.01 -0.03 -0.04 2.02 2.02 3ukdA1 GLN 22 HG2 -0.46 0.10 0.05 -0.04 2.40 2.04 3ukdA1 GLN 22 HG3 -0.62 0.02 -0.09 -0.04 2.39 1.65 3ukdA1 GLN 22 HE21 -0.03 0.19 0.07 -0.04 6.97 7.15 3ukdA1 GLN 22 HE22 -0.17 -0.02 -0.01 -0.04 7.69 7.46 3ukdA1 CYS 23 H -0.18 0.50 -0.18 -0.55 8.50 8.09 3ukdA1 CYS 23 HA -0.20 0.04 0.43 -0.75 4.58 4.10 3ukdA1 CYS 23 HB2 -0.55 0.08 0.10 -0.04 2.97 2.57 3ukdA1 CYS 23 HB3 -1.04 -0.03 -0.04 -0.04 2.97 1.82 3ukdA1 ALA 24 H -0.22 0.43 -0.24 -0.55 8.40 7.82 3ukdA1 ALA 24 HA -0.11 0.03 0.35 -0.75 4.34 3.86 3ukdA1 ALA 24 HB3 -0.09 0.04 0.12 -0.04 1.41 1.43 3ukdA1 ASN 25 H -0.25 0.26 -0.29 -0.55 8.53 7.71 3ukdA1 ASN 25 HA -0.32 0.04 0.33 -0.75 4.76 4.06 3ukdA1 ASN 25 HB2 -0.57 0.17 0.18 -0.04 2.88 2.62 3ukdA1 ASN 25 HB3 -1.71 -0.02 -0.00 -0.04 2.79 1.02 3ukdA1 ASN 25 HD21 -0.25 -0.07 -0.05 -0.04 7.03 6.62 3ukdA1 ASN 25 HD22 -0.40 -0.02 0.01 -0.04 7.74 7.28 3ukdA1 ILE 26 H -0.18 0.41 -0.18 -0.55 8.25 7.75 3ukdA1 ILE 26 HA 0.13 0.03 0.35 -0.75 4.18 3.94 3ukdA1 ILE 26 HB -0.25 0.09 0.11 -0.04 1.89 1.79 3ukdA1 ILE 26 HG12 -0.48 -0.01 -0.07 -0.04 1.49 0.89 3ukdA1 ILE 26 HG13 -0.10 0.15 0.02 -0.04 1.21 1.24 3ukdA1 ILE 26 HG23 -0.77 -0.01 -0.18 -0.04 0.93 -0.07 3ukdA1 ILE 26 HD13 -0.49 -0.03 -0.12 -0.04 0.88 0.21 3ukdA1 VAL 27 H -0.08 0.60 -0.07 -0.55 8.24 8.15 3ukdA1 VAL 27 HA 0.09 0.05 0.47 -0.75 4.13 3.99 3ukdA1 VAL 27 HB -0.01 0.09 0.16 -0.04 2.12 2.31 3ukdA1 VAL 27 HG13 0.05 0.04 -0.05 -0.04 0.97 0.97 3ukdA1 VAL 27 HG23 0.08 0.07 -0.04 -0.04 0.95 1.01 3ukdA1 ARG 28 H -0.06 0.37 -0.34 -0.55 8.46 7.88 3ukdA1 ARG 28 HA -0.02 0.02 0.21 -0.75 4.34 3.79 3ukdA1 ARG 28 HB2 -0.07 0.01 0.12 -0.04 1.90 1.92 3ukdA1 ARG 28 HB3 -0.10 0.14 0.17 -0.04 1.80 1.97 3ukdA1 ARG 28 HG2 -0.05 0.03 -0.13 -0.04 1.67 1.48 3ukdA1 ARG 28 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.57 3ukdA1 ARG 28 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 3ukdA1 ARG 28 HD3 -0.08 -0.05 -0.02 -0.04 3.22 3.04 3ukdA1 ASP 29 H -0.02 0.32 -0.09 -0.55 8.40 8.07 3ukdA1 ASP 29 HA -0.14 0.15 0.68 -0.75 4.63 4.56 3ukdA1 ASP 29 HB2 -0.08 0.01 0.09 -0.04 2.71 2.68 3ukdA1 ASP 29 HB3 -0.45 -0.03 0.07 -0.04 2.70 2.25 3ukdA1 PHE 30 H 0.11 0.43 0.02 -0.55 8.34 8.35 3ukdA1 PHE 30 HA 0.12 0.24 0.93 -0.75 4.62 5.15 3ukdA1 PHE 30 HB2 -0.18 0.00 0.04 -0.04 3.15 2.97 3ukdA1 PHE 30 HB3 0.14 0.04 0.04 -0.04 3.06 3.23 3ukdA1 PHE 30 HD2 0.04 0.13 -0.00 -0.04 7.28 7.41 3ukdA1 PHE 30 HE2 0.09 -0.06 -0.11 -0.04 7.38 7.26 3ukdA1 PHE 30 HZ 0.07 0.04 0.01 -0.04 7.32 7.39 3ukdA1 GLY 31 H 0.15 0.32 0.09 -0.55 8.43 8.45 3ukdA1 GLY 31 HA2 0.12 0.10 0.37 -0.51 4.01 4.09 3ukdA1 GLY 31 HA3 0.15 0.05 0.43 -0.51 4.01 4.12 3ukdA1 TRP 32 H 0.45 -0.03 -0.24 -0.55 7.97 7.60 3ukdA1 TRP 32 HA -0.10 0.14 0.64 -0.75 4.62 4.56 3ukdA1 TRP 32 HB2 -0.01 -0.11 -0.17 -0.04 3.23 2.89 3ukdA1 TRP 32 HB3 -0.06 -0.00 -0.17 -0.04 3.23 2.95 3ukdA1 TRP 32 HD1 0.08 0.13 -0.39 -0.04 7.22 7.00 3ukdA1 TRP 32 HE1 0.01 0.11 -0.08 -0.04 10.20 10.20 3ukdA1 TRP 32 HE3 -0.05 -0.09 -0.70 -0.04 7.59 6.72 3ukdA1 TRP 32 HZ2 -2.04 0.07 -0.10 -0.04 7.44 5.33 3ukdA1 TRP 32 HZ3 -0.21 -0.06 -0.21 -0.04 7.13 6.61 3ukdA1 TRP 32 HH2 -0.79 0.00 -0.18 -0.04 7.19 6.18 3ukdA1 VAL 33 H -0.09 0.78 0.36 -0.55 8.24 8.74 3ukdA1 VAL 33 HA 0.11 0.12 0.85 -0.75 4.13 4.45 3ukdA1 VAL 33 HB -0.19 0.05 0.09 -0.04 2.12 2.02 3ukdA1 VAL 33 HG13 0.23 -0.03 -0.22 -0.04 0.97 0.91 3ukdA1 VAL 33 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 3ukdA1 HIS 34 H 0.21 0.21 0.10 -0.55 8.41 8.39 3ukdA1 HIS 34 HA 0.14 0.16 0.85 -0.75 4.63 5.02 3ukdA1 HIS 34 HB2 0.06 0.06 -0.05 -0.04 3.26 3.29 3ukdA1 HIS 34 HB3 0.05 0.02 0.13 -0.04 3.20 3.36 3ukdA1 HIS 34 HD2 0.08 0.16 -0.16 -0.04 6.97 7.01 3ukdA1 HIS 34 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.63 3ukdA1 LEU 35 H 0.19 0.72 0.21 -0.55 8.37 8.94 3ukdA1 LEU 35 HA -0.09 0.18 0.88 -0.75 4.35 4.55 3ukdA1 LEU 35 HB2 0.07 -0.03 0.16 -0.04 1.64 1.80 3ukdA1 LEU 35 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 3ukdA1 LEU 35 HG 0.27 0.04 -0.31 -0.04 1.64 1.59 3ukdA1 LEU 35 HD13 -0.10 0.01 -0.12 -0.04 0.93 0.67 3ukdA1 LEU 35 HD23 0.06 0.05 -0.19 -0.04 0.89 0.77 3ukdA1 SER 36 H -0.39 0.26 -0.03 -0.55 8.46 7.75 3ukdA1 SER 36 HA 0.00 0.15 0.89 -0.75 4.49 4.78 3ukdA1 SER 36 HB2 -0.09 0.07 0.06 -0.04 3.95 3.95 3ukdA1 SER 36 HB3 -0.18 0.08 0.16 -0.04 3.93 3.95 3ukdA1 ALA 37 H 0.05 0.71 0.23 -0.55 8.40 8.84 3ukdA1 ALA 37 HA -0.00 0.09 0.43 -0.75 4.34 4.11 3ukdA1 ALA 37 HB3 0.09 0.03 0.02 -0.04 1.41 1.51 3ukdA1 GLY 38 H 0.04 0.17 -0.07 -0.55 8.43 8.03 3ukdA1 GLY 38 HA2 0.03 0.08 0.38 -0.51 4.01 3.99 3ukdA1 GLY 38 HA3 0.02 0.06 0.30 -0.51 4.01 3.88 3ukdA1 ASP 39 H -0.01 0.05 -0.39 -0.55 8.40 7.51 3ukdA1 ASP 39 HA -0.01 0.06 0.29 -0.75 4.63 4.22 3ukdA1 ASP 39 HB2 -0.06 0.06 0.11 -0.04 2.71 2.78 3ukdA1 ASP 39 HB3 -0.03 0.09 -0.05 -0.04 2.70 2.67 3ukdA1 LEU 40 H -0.02 0.46 -0.16 -0.55 8.37 8.10 3ukdA1 LEU 40 HA -0.02 0.08 0.45 -0.75 4.35 4.11 3ukdA1 LEU 40 HB2 -0.02 0.04 0.12 -0.04 1.64 1.75 3ukdA1 LEU 40 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.54 3ukdA1 LEU 40 HG -0.04 0.15 -0.00 -0.04 1.64 1.70 3ukdA1 LEU 40 HD13 -0.04 -0.01 -0.23 -0.04 0.93 0.61 3ukdA1 LEU 40 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 3ukdA1 LEU 41 H 0.00 0.48 -0.26 -0.55 8.37 8.05 3ukdA1 LEU 41 HA 0.00 0.01 0.28 -0.75 4.35 3.89 3ukdA1 LEU 41 HB2 0.02 0.13 0.17 -0.04 1.64 1.92 3ukdA1 LEU 41 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.57 3ukdA1 LEU 41 HG 0.03 0.07 -0.01 -0.04 1.64 1.68 3ukdA1 LEU 41 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.84 3ukdA1 LEU 41 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 3ukdA1 ARG 42 H 0.00 0.54 0.00 -0.55 8.46 8.45 3ukdA1 ARG 42 HA -0.00 -0.00 0.45 -0.75 4.34 4.04 3ukdA1 ARG 42 HB2 -0.00 0.11 0.15 -0.04 1.90 2.11 3ukdA1 ARG 42 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.77 3ukdA1 ARG 42 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.63 3ukdA1 ARG 42 HG3 0.00 0.14 0.06 -0.04 1.67 1.83 3ukdA1 ARG 42 HD2 -0.00 0.07 -0.01 -0.04 3.22 3.23 3ukdA1 ARG 42 HD3 -0.00 -0.08 -0.01 -0.04 3.22 3.08 3ukdA1 GLN 43 H -0.01 0.49 -0.32 -0.55 8.47 8.08 3ukdA1 GLN 43 HA -0.01 0.04 0.38 -0.75 4.36 4.02 3ukdA1 GLN 43 HB2 -0.01 0.18 0.24 -0.04 2.15 2.52 3ukdA1 GLN 43 HB3 -0.01 0.00 -0.04 -0.04 2.02 1.93 3ukdA1 GLN 43 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 3ukdA1 GLN 43 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.30 3ukdA1 GLN 43 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.89 3ukdA1 GLN 43 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.61 3ukdA1 GLU 44 H -0.01 0.56 -0.06 -0.55 8.60 8.55 3ukdA1 GLU 44 HA -0.01 0.05 0.45 -0.75 4.29 4.04 3ukdA1 GLU 44 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 3ukdA1 GLU 44 HB3 -0.00 0.14 0.10 -0.04 1.99 2.19 3ukdA1 GLU 44 HG2 -0.00 -0.06 -0.11 -0.04 2.34 2.13 3ukdA1 GLU 44 HG3 -0.00 -0.10 -0.33 -0.04 2.34 1.87 3ukdA1 GLN 45 H -0.00 0.47 -0.29 -0.55 8.47 8.10 3ukdA1 GLN 45 HA -0.00 -0.11 0.64 -0.75 4.36 4.14 3ukdA1 GLN 45 HB2 0.00 -0.06 0.09 -0.04 2.15 2.14 3ukdA1 GLN 45 HB3 -0.00 0.15 0.20 -0.04 2.02 2.32 3ukdA1 GLN 45 HG2 -0.00 0.06 -0.30 -0.04 2.40 2.11 3ukdA1 GLN 45 HG3 -0.00 -0.01 0.01 -0.04 2.39 2.35 3ukdA1 GLN 45 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 3ukdA1 GLN 45 HE22 -0.00 0.02 -0.06 -0.04 7.69 7.61 3ukdA1 GLN 46 H -0.00 0.64 -0.02 -0.55 8.47 8.55 3ukdA1 GLN 46 HA -0.00 0.01 0.41 -0.75 4.36 4.02 3ukdA1 GLN 46 HB2 -0.00 0.09 0.22 -0.04 2.15 2.42 3ukdA1 GLN 46 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 3ukdA1 GLN 46 HG2 -0.00 -0.01 0.04 -0.04 2.40 2.38 3ukdA1 GLN 46 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.37 3ukdA1 GLN 46 HE21 -0.00 -0.02 0.04 -0.04 6.97 6.94 3ukdA1 GLN 46 HE22 -0.00 0.01 0.09 -0.04 7.69 7.75 3ukdA1 SER 47 H -0.00 0.11 -0.86 -0.55 8.46 7.16 3ukdA1 SER 47 HA -0.00 0.12 0.38 -0.75 4.49 4.23 3ukdA1 SER 47 HB2 -0.00 0.06 0.08 -0.04 3.95 4.04 3ukdA1 SER 47 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.85 3ukdA1 GLY 48 H -0.00 0.28 -0.15 -0.55 8.43 8.01 3ukdA1 GLY 48 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 3ukdA1 GLY 48 HA3 -0.00 0.10 0.34 -0.51 4.01 3.94 3ukdA1 SER 49 H -0.00 0.15 0.11 -0.55 8.46 8.17 3ukdA1 SER 49 HA -0.00 0.25 0.68 -0.75 4.49 4.66 3ukdA1 SER 49 HB2 -0.00 -0.09 0.16 -0.04 3.95 3.97 3ukdA1 SER 49 HB3 -0.00 0.16 0.04 -0.04 3.93 4.09 3ukdA1 LYS 50 H -0.00 0.20 0.17 -0.55 8.42 8.24 3ukdA1 LYS 50 HA -0.00 0.15 0.48 -0.75 4.32 4.19 3ukdA1 LYS 50 HB2 -0.00 -0.02 -0.02 -0.04 1.87 1.79 3ukdA1 LYS 50 HB3 -0.00 0.05 0.08 -0.04 1.79 1.88 3ukdA1 LYS 50 HG2 -0.00 0.08 0.10 -0.04 1.46 1.59 3ukdA1 LYS 50 HG3 -0.00 -0.06 0.17 -0.04 1.46 1.53 3ukdA1 LYS 50 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 3ukdA1 LYS 50 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 3ukdA1 LYS 50 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 3ukdA1 LYS 50 HE3 -0.00 0.01 0.04 -0.04 2.99 3.00 3ukdA1 ASP 51 H 0.00 0.12 -0.15 -0.55 8.40 7.83 3ukdA1 ASP 51 HA 0.00 0.11 0.33 -0.75 4.63 4.32 3ukdA1 ASP 51 HB2 0.00 0.07 0.01 -0.04 2.71 2.75 3ukdA1 ASP 51 HB3 0.01 -0.03 0.11 -0.04 2.70 2.74 3ukdA1 GLY 52 H 0.00 0.45 -0.93 -0.55 8.43 7.41 3ukdA1 GLY 52 HA2 0.00 0.02 0.04 -0.51 4.01 3.55 3ukdA1 GLY 52 HA3 -0.00 0.23 0.31 -0.51 4.01 4.03 3ukdA1 GLU 53 H 0.00 0.26 -0.02 -0.55 8.60 8.29 3ukdA1 GLU 53 HA 0.00 0.09 0.31 -0.75 4.29 3.93 3ukdA1 GLU 53 HB2 0.00 0.05 0.14 -0.04 2.09 2.24 3ukdA1 GLU 53 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 3ukdA1 GLU 53 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 3ukdA1 GLU 53 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.25 3ukdA1 MET 54 H 0.00 0.15 -0.38 -0.55 8.47 7.69 3ukdA1 MET 54 HA 0.00 0.07 0.28 -0.75 4.52 4.11 3ukdA1 MET 54 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 3ukdA1 MET 54 HB3 0.01 0.13 0.13 -0.04 2.03 2.25 3ukdA1 MET 54 HG2 0.01 -0.04 -0.09 -0.04 2.63 2.47 3ukdA1 MET 54 HG3 0.01 0.02 0.01 -0.04 2.56 2.55 3ukdA1 MET 54 HE3 0.01 0.00 -0.07 -0.04 2.10 2.01 3ukdA1 ILE 55 H 0.00 0.67 0.01 -0.55 8.25 8.39 3ukdA1 ILE 55 HA 0.01 -0.05 0.35 -0.75 4.18 3.73 3ukdA1 ILE 55 HB 0.00 0.18 0.11 -0.04 1.89 2.14 3ukdA1 ILE 55 HG12 0.01 -0.10 0.01 -0.04 1.49 1.38 3ukdA1 ILE 55 HG13 0.01 0.04 0.06 -0.04 1.21 1.27 3ukdA1 ILE 55 HG23 0.01 0.03 -0.22 -0.04 0.93 0.71 3ukdA1 ILE 55 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 3ukdA1 ALA 56 H 0.00 0.49 -0.23 -0.55 8.40 8.11 3ukdA1 ALA 56 HA 0.00 -0.01 0.31 -0.75 4.34 3.89 3ukdA1 ALA 56 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 3ukdA1 THR 57 H 0.00 0.47 -0.12 -0.55 8.28 8.08 3ukdA1 THR 57 HA -0.00 0.05 0.44 -0.75 4.39 4.12 3ukdA1 THR 57 HB 0.00 0.08 0.16 -0.04 4.32 4.53 3ukdA1 THR 57 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.07 3ukdA1 MET 58 H 0.00 0.52 -0.16 -0.55 8.47 8.29 3ukdA1 MET 58 HA 0.00 0.03 0.23 -0.75 4.52 4.02 3ukdA1 MET 58 HB2 0.01 0.06 0.06 -0.04 2.15 2.23 3ukdA1 MET 58 HB3 0.01 -0.04 -0.17 -0.04 2.03 1.79 3ukdA1 MET 58 HG2 0.01 -0.03 -0.08 -0.04 2.63 2.49 3ukdA1 MET 58 HG3 0.01 0.21 0.03 -0.04 2.56 2.77 3ukdA1 MET 58 HE3 0.01 -0.01 -0.14 -0.04 2.10 1.92 3ukdA1 ILE 59 H 0.00 0.58 -0.12 -0.55 8.25 8.16 3ukdA1 ILE 59 HA 0.00 0.03 0.31 -0.75 4.18 3.77 3ukdA1 ILE 59 HB -0.00 0.14 0.12 -0.04 1.89 2.11 3ukdA1 ILE 59 HG12 0.01 -0.07 0.03 -0.04 1.49 1.42 3ukdA1 ILE 59 HG13 0.01 0.17 0.08 -0.04 1.21 1.43 3ukdA1 ILE 59 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 3ukdA1 ILE 59 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 3ukdA1 LYS 60 H -0.00 0.43 -0.31 -0.55 8.42 7.99 3ukdA1 LYS 60 HA -0.01 -0.00 0.22 -0.75 4.32 3.77 3ukdA1 LYS 60 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 3ukdA1 LYS 60 HB3 -0.00 0.12 0.14 -0.04 1.79 2.00 3ukdA1 LYS 60 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 3ukdA1 LYS 60 HG3 -0.01 0.03 0.06 -0.04 1.46 1.50 3ukdA1 LYS 60 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 3ukdA1 LYS 60 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 3ukdA1 LYS 60 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 3ukdA1 LYS 60 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.96 3ukdA1 ASN 61 H -0.00 0.32 -0.38 -0.55 8.53 7.92 3ukdA1 ASN 61 HA -0.01 0.14 0.64 -0.75 4.76 4.78 3ukdA1 ASN 61 HB2 0.00 0.06 0.07 -0.04 2.88 2.97 3ukdA1 ASN 61 HB3 0.00 -0.06 0.12 -0.04 2.79 2.81 3ukdA1 ASN 61 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 3ukdA1 ASN 61 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 3ukdA1 GLY 62 H -0.01 0.38 -0.37 -0.55 8.43 7.89 3ukdA1 GLY 62 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.79 3ukdA1 GLY 62 HA3 -0.01 -0.03 0.17 -0.51 4.01 3.64 3ukdA1 GLU 63 H 0.01 0.43 -0.19 -0.55 8.60 8.30 3ukdA1 GLU 63 HA 0.01 0.10 0.69 -0.75 4.29 4.34 3ukdA1 GLU 63 HB2 0.01 -0.08 -0.02 -0.04 2.09 1.96 3ukdA1 GLU 63 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 3ukdA1 GLU 63 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 3ukdA1 GLU 63 HG3 0.01 0.11 -0.17 -0.04 2.34 2.25 3ukdA1 ILE 64 H 0.01 0.13 0.09 -0.55 8.25 7.93 3ukdA1 ILE 64 HA 0.02 0.11 0.75 -0.75 4.18 4.31 3ukdA1 ILE 64 HB -0.00 -0.04 0.07 -0.04 1.89 1.88 3ukdA1 ILE 64 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 3ukdA1 ILE 64 HG13 -0.01 -0.07 -0.11 -0.04 1.21 0.97 3ukdA1 ILE 64 HG23 -0.00 0.03 -0.10 -0.04 0.93 0.82 3ukdA1 ILE 64 HD13 0.03 0.03 -0.15 -0.04 0.88 0.74 3ukdA1 VAL 65 H 0.03 0.14 0.03 -0.55 8.24 7.89 3ukdA1 VAL 65 HA 0.02 0.12 0.38 -0.75 4.13 3.90 3ukdA1 VAL 65 HB 0.04 -0.06 0.02 -0.04 2.12 2.08 3ukdA1 VAL 65 HG13 0.03 0.04 -0.07 -0.04 0.97 0.93 3ukdA1 VAL 65 HG23 0.02 0.03 -0.00 -0.04 0.95 0.95 3ukdA1 PRO 66 HA 0.03 0.03 0.51 -0.51 4.44 4.49 3ukdA1 PRO 66 HB2 0.02 -0.06 0.09 -0.04 2.28 2.29 3ukdA1 PRO 66 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 3ukdA1 PRO 66 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 3ukdA1 PRO 66 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 3ukdA1 PRO 66 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 3ukdA1 PRO 66 HD3 0.02 0.22 0.18 -0.04 3.65 4.02 3ukdA1 SER 67 H 0.04 0.17 0.13 -0.55 8.46 8.27 3ukdA1 SER 67 HA 0.14 0.06 0.31 -0.75 4.49 4.25 3ukdA1 SER 67 HB2 0.07 0.04 -0.02 -0.04 3.95 4.00 3ukdA1 SER 67 HB3 0.15 0.07 -0.06 -0.04 3.93 4.05 3ukdA1 ILE 68 H 0.04 0.07 -0.38 -0.55 8.25 7.44 3ukdA1 ILE 68 HA 0.03 0.12 0.31 -0.75 4.18 3.89 3ukdA1 ILE 68 HB 0.02 -0.01 0.04 -0.04 1.89 1.91 3ukdA1 ILE 68 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 3ukdA1 ILE 68 HG13 0.01 0.04 0.05 -0.04 1.21 1.26 3ukdA1 ILE 68 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 3ukdA1 ILE 68 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 3ukdA1 VAL 69 H 0.04 0.33 -0.41 -0.55 8.24 7.65 3ukdA1 VAL 69 HA 0.01 0.12 0.32 -0.75 4.13 3.82 3ukdA1 VAL 69 HB 0.03 0.08 0.09 -0.04 2.12 2.28 3ukdA1 VAL 69 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 3ukdA1 VAL 69 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 3ukdA1 THR 70 H 0.07 0.20 -0.11 -0.55 8.28 7.89 3ukdA1 THR 70 HA 0.03 0.04 -0.01 -0.75 4.39 3.69 3ukdA1 THR 70 HB 0.23 -0.00 0.08 -0.04 4.32 4.58 3ukdA1 THR 70 HG23 0.12 0.00 -0.08 -0.04 1.22 1.22 3ukdA1 VAL 71 H 0.08 0.72 -0.02 -0.55 8.24 8.47 3ukdA1 VAL 71 HA -0.05 0.01 0.25 -0.75 4.13 3.58 3ukdA1 VAL 71 HB 0.05 0.07 0.00 -0.04 2.12 2.20 3ukdA1 VAL 71 HG13 0.02 0.04 -0.10 -0.04 0.97 0.88 3ukdA1 VAL 71 HG23 0.29 -0.01 -0.06 -0.04 0.95 1.13 3ukdA1 LYS 72 H -0.01 0.30 -0.34 -0.55 8.42 7.82 3ukdA1 LYS 72 HA -0.07 0.04 0.37 -0.75 4.32 3.91 3ukdA1 LYS 72 HB2 -0.03 0.04 0.13 -0.04 1.87 1.97 3ukdA1 LYS 72 HB3 -0.02 0.18 0.16 -0.04 1.79 2.07 3ukdA1 LYS 72 HG2 -0.04 -0.02 -0.26 -0.04 1.46 1.10 3ukdA1 LYS 72 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 3ukdA1 LYS 72 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 3ukdA1 LYS 72 HD3 -0.02 0.00 0.00 -0.04 1.68 1.62 3ukdA1 LYS 72 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.85 3ukdA1 LYS 72 HE3 -0.02 0.06 -0.07 -0.04 2.99 2.93 3ukdA1 LEU 73 H -0.03 0.40 -0.19 -0.55 8.37 8.01 3ukdA1 LEU 73 HA -0.04 0.04 0.40 -0.75 4.35 4.00 3ukdA1 LEU 73 HB2 -0.03 0.11 0.10 -0.04 1.64 1.78 3ukdA1 LEU 73 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.51 3ukdA1 LEU 73 HG -0.01 0.18 -0.03 -0.04 1.64 1.75 3ukdA1 LEU 73 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.65 3ukdA1 LEU 73 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3ukdA1 LEU 74 H -0.07 0.44 -0.17 -0.55 8.37 8.02 3ukdA1 LEU 74 HA -0.08 0.02 0.33 -0.75 4.35 3.87 3ukdA1 LEU 74 HB2 -0.06 0.10 0.12 -0.04 1.64 1.75 3ukdA1 LEU 74 HB3 0.01 0.00 -0.02 -0.04 1.64 1.60 3ukdA1 LEU 74 HG -0.15 0.04 -0.04 -0.04 1.64 1.46 3ukdA1 LEU 74 HD13 -0.65 -0.03 -0.14 -0.04 0.93 0.07 3ukdA1 LEU 74 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.64 3ukdA1 LYS 75 H -0.11 0.56 -0.13 -0.55 8.42 8.19 3ukdA1 LYS 75 HA -0.23 0.03 0.20 -0.75 4.32 3.56 3ukdA1 LYS 75 HB2 -0.21 0.05 0.08 -0.04 1.87 1.74 3ukdA1 LYS 75 HB3 -0.16 0.03 0.14 -0.04 1.79 1.76 3ukdA1 LYS 75 HG2 -0.25 -0.02 -0.07 -0.04 1.46 1.07 3ukdA1 LYS 75 HG3 -0.39 0.01 0.00 -0.04 1.46 1.04 3ukdA1 LYS 75 HD2 -0.36 0.04 -0.03 -0.04 1.69 1.29 3ukdA1 LYS 75 HD3 -0.20 -0.04 -0.03 -0.04 1.68 1.37 3ukdA1 LYS 75 HE2 -0.27 -0.01 -0.01 -0.04 2.99 2.66 3ukdA1 LYS 75 HE3 -0.20 -0.02 -0.04 -0.04 2.99 2.68 3ukdA1 ASN 76 H -0.10 0.56 -0.11 -0.55 8.53 8.34 3ukdA1 ASN 76 HA -0.08 0.01 0.31 -0.75 4.76 4.25 3ukdA1 ASN 76 HB2 -0.05 0.09 0.12 -0.04 2.88 3.00 3ukdA1 ASN 76 HB3 -0.04 -0.03 -0.02 -0.04 2.79 2.66 3ukdA1 ASN 76 HD21 -0.04 -0.08 -0.05 -0.04 7.03 6.82 3ukdA1 ASN 76 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.60 3ukdA1 ALA 77 H -0.08 0.37 -0.26 -0.55 8.40 7.87 3ukdA1 ALA 77 HA -0.02 0.04 0.42 -0.75 4.34 4.02 3ukdA1 ALA 77 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 3ukdA1 ILE 78 H -0.21 0.46 -0.16 -0.55 8.25 7.79 3ukdA1 ILE 78 HA -0.63 0.06 0.36 -0.75 4.18 3.22 3ukdA1 ILE 78 HB -0.33 0.06 0.12 -0.04 1.89 1.69 3ukdA1 ILE 78 HG12 -1.68 -0.01 -0.07 -0.04 1.49 -0.31 3ukdA1 ILE 78 HG13 -0.46 0.07 -0.02 -0.04 1.21 0.76 3ukdA1 ILE 78 HG23 -0.39 0.00 -0.13 -0.04 0.93 0.37 3ukdA1 ILE 78 HD13 -0.17 -0.04 -0.15 -0.04 0.88 0.49 3ukdA1 ASP 79 H -0.13 0.57 -0.15 -0.55 8.40 8.14 3ukdA1 ASP 79 HA -0.04 0.05 0.15 -0.75 4.63 4.04 3ukdA1 ASP 79 HB2 -0.08 0.06 0.10 -0.04 2.71 2.76 3ukdA1 ASP 79 HB3 -0.04 -0.06 0.04 -0.04 2.70 2.60 3ukdA1 ALA 80 H -0.02 0.30 -0.41 -0.55 8.40 7.71 3ukdA1 ALA 80 HA 0.01 0.04 0.52 -0.75 4.34 4.17 3ukdA1 ALA 80 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3ukdA1 ASN 81 H 0.09 0.42 -0.60 -0.55 8.53 7.89 3ukdA1 ASN 81 HA 0.08 0.16 0.88 -0.75 4.76 5.12 3ukdA1 ASN 81 HB2 0.41 0.08 0.10 -0.04 2.88 3.43 3ukdA1 ASN 81 HB3 0.16 -0.07 0.11 -0.04 2.79 2.95 3ukdA1 ASN 81 HD21 0.08 -0.13 -0.10 -0.04 7.03 6.84 3ukdA1 ASN 81 HD22 0.12 0.56 -0.04 -0.04 7.74 8.33 3ukdA1 GLN 82 H 0.06 0.14 -0.19 -0.55 8.47 7.92 3ukdA1 GLN 82 HA 0.08 0.07 0.61 -0.75 4.36 4.36 3ukdA1 GLN 82 HB2 0.03 -0.05 0.11 -0.04 2.15 2.20 3ukdA1 GLN 82 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 3ukdA1 GLN 82 HG2 0.04 0.02 0.08 -0.04 2.40 2.49 3ukdA1 GLN 82 HG3 0.03 0.14 0.07 -0.04 2.39 2.59 3ukdA1 GLN 82 HE21 0.02 -0.09 0.03 -0.04 6.97 6.89 3ukdA1 GLN 82 HE22 0.02 0.08 0.07 -0.04 7.69 7.82 3ukdA1 GLY 83 H 0.02 0.21 0.23 -0.55 8.43 8.35 3ukdA1 GLY 83 HA2 -0.03 0.05 0.31 -0.51 4.01 3.84 3ukdA1 GLY 83 HA3 -0.02 0.08 0.45 -0.51 4.01 4.01 3ukdA1 LYS 84 H -0.08 0.29 -0.05 -0.55 8.42 8.02 3ukdA1 LYS 84 HA -0.28 0.17 0.93 -0.75 4.32 4.39 3ukdA1 LYS 84 HB2 -0.51 0.11 0.04 -0.04 1.87 1.47 3ukdA1 LYS 84 HB3 -0.53 -0.03 0.11 -0.04 1.79 1.29 3ukdA1 LYS 84 HG2 -0.08 0.04 -0.37 -0.04 1.46 1.00 3ukdA1 LYS 84 HG3 -0.08 -0.07 -0.06 -0.04 1.46 1.21 3ukdA1 LYS 84 HD2 -0.12 0.03 0.02 -0.04 1.69 1.58 3ukdA1 LYS 84 HD3 -0.11 0.08 -0.02 -0.04 1.68 1.60 3ukdA1 LYS 84 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 3ukdA1 LYS 84 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 3ukdA1 ASN 85 H -0.67 0.19 0.22 -0.55 8.53 7.72 3ukdA1 ASN 85 HA -0.72 0.20 1.00 -0.75 4.76 4.48 3ukdA1 ASN 85 HB2 -2.37 -0.02 0.06 -0.04 2.88 0.51 3ukdA1 ASN 85 HB3 -2.82 -0.01 0.05 -0.04 2.79 -0.03 3ukdA1 ASN 85 HD21 -0.26 0.05 -0.03 -0.04 7.03 6.76 3ukdA1 ASN 85 HD22 -0.73 0.03 -0.02 -0.04 7.74 6.98 3ukdA1 PHE 86 H -0.38 0.73 0.34 -0.55 8.34 8.48 3ukdA1 PHE 86 HA 0.12 0.25 1.01 -0.75 4.62 5.23 3ukdA1 PHE 86 HB2 0.02 -0.01 0.08 -0.04 3.15 3.20 3ukdA1 PHE 86 HB3 0.08 -0.07 -0.13 -0.04 3.06 2.90 3ukdA1 PHE 86 HD2 -0.02 -0.02 -0.12 -0.04 7.28 7.09 3ukdA1 PHE 86 HE2 -0.03 0.04 -0.06 -0.04 7.38 7.30 3ukdA1 PHE 86 HZ -0.03 0.29 0.07 -0.04 7.32 7.61 3ukdA1 LEU 87 H 0.39 0.67 0.26 -0.55 8.37 9.14 3ukdA1 LEU 87 HA 0.26 0.24 0.89 -0.75 4.35 4.98 3ukdA1 LEU 87 HB2 0.28 -0.11 0.20 -0.04 1.64 1.97 3ukdA1 LEU 87 HB3 0.15 -0.04 -0.01 -0.04 1.64 1.70 3ukdA1 LEU 87 HG 0.35 0.04 -0.18 -0.04 1.64 1.80 3ukdA1 LEU 87 HD13 -0.07 -0.04 -0.11 -0.04 0.93 0.68 3ukdA1 LEU 87 HD23 -0.19 0.01 -0.09 -0.04 0.89 0.59 3ukdA1 VAL 88 H 0.13 0.43 0.01 -0.55 8.24 8.26 3ukdA1 VAL 88 HA 0.14 0.32 1.29 -0.75 4.13 5.13 3ukdA1 VAL 88 HB 0.01 -0.00 0.09 -0.04 2.12 2.18 3ukdA1 VAL 88 HG13 0.06 0.02 -0.14 -0.04 0.97 0.86 3ukdA1 VAL 88 HG23 0.12 -0.03 -0.09 -0.04 0.95 0.90 3ukdA1 ASP 89 H 0.14 0.74 0.30 -0.55 8.40 9.03 3ukdA1 ASP 89 HA 0.17 0.14 0.77 -0.75 4.63 4.96 3ukdA1 ASP 89 HB2 0.32 0.09 -0.09 -0.04 2.71 2.99 3ukdA1 ASP 89 HB3 0.20 0.02 0.11 -0.04 2.70 2.98 3ukdA1 GLY 90 H 0.13 0.77 0.34 -0.55 8.43 9.13 3ukdA1 GLY 90 HA2 0.10 0.08 0.33 -0.51 4.01 4.01 3ukdA1 GLY 90 HA3 0.10 -0.08 0.36 -0.51 4.01 3.88 3ukdA1 PHE 91 H 0.09 0.38 -0.16 -0.55 8.34 8.10 3ukdA1 PHE 91 HA -0.13 -0.11 0.41 -0.75 4.62 4.03 3ukdA1 PHE 91 HB2 -0.05 0.05 -0.29 -0.04 3.15 2.81 3ukdA1 PHE 91 HB3 -0.10 0.04 -0.23 -0.04 3.06 2.73 3ukdA1 PHE 91 HD2 -0.31 0.05 -0.26 -0.04 7.28 6.72 3ukdA1 PHE 91 HE2 -0.08 -0.00 -0.08 -0.04 7.38 7.18 3ukdA1 PHE 91 HZ 0.21 0.11 -0.02 -0.04 7.32 7.57 3ukdA1 PRO 92 HA -1.53 -0.03 0.32 -0.51 4.44 2.69 3ukdA1 PRO 92 HB2 -0.49 0.06 -0.05 -0.04 2.28 1.75 3ukdA1 PRO 92 HB3 -0.93 0.01 -0.16 -0.04 2.02 0.90 3ukdA1 PRO 92 HG2 -0.41 0.06 0.01 -0.04 2.03 1.65 3ukdA1 PRO 92 HG3 -1.02 0.10 0.00 -0.04 2.03 1.08 3ukdA1 PRO 92 HD2 -0.61 0.05 0.05 -0.04 3.68 3.13 3ukdA1 PRO 92 HD3 -2.09 0.23 0.54 -0.04 3.65 2.29 3ukdA1 ARG 93 H -0.42 0.02 0.15 -0.55 8.46 7.65 3ukdA1 ARG 93 HA -0.09 0.29 0.96 -0.75 4.34 4.75 3ukdA1 ARG 93 HB2 -0.07 -0.03 0.08 -0.04 1.90 1.83 3ukdA1 ARG 93 HB3 -0.01 0.02 0.01 -0.04 1.80 1.77 3ukdA1 ARG 93 HG2 0.09 0.01 0.01 -0.04 1.67 1.73 3ukdA1 ARG 93 HG3 0.01 -0.00 -0.36 -0.04 1.67 1.28 3ukdA1 ARG 93 HD2 0.05 0.12 0.02 -0.04 3.22 3.38 3ukdA1 ARG 93 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 3ukdA1 ASN 94 H -0.23 -0.06 0.12 -0.55 8.53 7.82 3ukdA1 ASN 94 HA -0.10 0.36 0.17 -0.75 4.76 4.43 3ukdA1 ASN 94 HB2 -0.06 -0.04 0.24 -0.04 2.88 2.97 3ukdA1 ASN 94 HB3 -0.06 0.21 0.06 -0.04 2.79 2.97 3ukdA1 ASN 94 HD21 -0.03 0.05 -0.04 -0.04 7.03 6.98 3ukdA1 ASN 94 HD22 -0.03 0.13 0.01 -0.04 7.74 7.81 3ukdA1 GLU 95 H -0.08 0.27 0.14 -0.55 8.60 8.38 3ukdA1 GLU 95 HA -0.13 0.15 0.52 -0.75 4.29 4.08 3ukdA1 GLU 95 HB2 -0.08 0.06 0.17 -0.04 2.09 2.19 3ukdA1 GLU 95 HB3 -0.06 0.02 0.01 -0.04 1.99 1.92 3ukdA1 GLU 95 HG2 -0.15 -0.01 0.07 -0.04 2.34 2.21 3ukdA1 GLU 95 HG3 -0.12 0.07 0.02 -0.04 2.34 2.27 3ukdA1 GLU 96 H -0.06 0.11 -0.09 -0.55 8.60 8.02 3ukdA1 GLU 96 HA -0.02 0.15 0.34 -0.75 4.29 4.02 3ukdA1 GLU 96 HB2 -0.02 0.09 0.10 -0.04 2.09 2.21 3ukdA1 GLU 96 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.90 3ukdA1 GLU 96 HG2 0.02 -0.02 -0.14 -0.04 2.34 2.16 3ukdA1 GLU 96 HG3 0.01 0.10 0.02 -0.04 2.34 2.43 3ukdA1 ASN 97 H -0.10 0.02 -0.21 -0.55 8.53 7.69 3ukdA1 ASN 97 HA -0.02 0.05 0.45 -0.75 4.76 4.48 3ukdA1 ASN 97 HB2 -0.33 -0.06 0.19 -0.04 2.88 2.63 3ukdA1 ASN 97 HB3 -0.96 0.07 0.07 -0.04 2.79 1.92 3ukdA1 ASN 97 HD21 0.04 0.16 -0.00 -0.04 7.03 7.19 3ukdA1 ASN 97 HD22 -0.00 -0.09 0.03 -0.04 7.74 7.64 3ukdA1 ASN 98 H -0.19 0.41 -0.19 -0.55 8.53 8.01 3ukdA1 ASN 98 HA -0.02 0.03 0.31 -0.75 4.76 4.33 3ukdA1 ASN 98 HB2 -0.14 0.01 0.11 -0.04 2.88 2.81 3ukdA1 ASN 98 HB3 -0.11 0.10 0.13 -0.04 2.79 2.87 3ukdA1 ASN 98 HD21 -0.16 0.06 -0.05 -0.04 7.03 6.84 3ukdA1 ASN 98 HD22 -0.27 -0.01 -0.06 -0.04 7.74 7.37 3ukdA1 ASN 99 H -0.01 0.66 -0.02 -0.55 8.53 8.61 3ukdA1 ASN 99 HA 0.06 0.06 0.41 -0.75 4.76 4.53 3ukdA1 ASN 99 HB2 0.02 0.01 0.15 -0.04 2.88 3.02 3ukdA1 ASN 99 HB3 0.02 -0.01 0.02 -0.04 2.79 2.79 3ukdA1 ASN 99 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.89 3ukdA1 ASN 99 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.57 3ukdA1 SER 100 H 0.11 0.57 -0.16 -0.55 8.46 8.44 3ukdA1 SER 100 HA 0.09 0.05 0.37 -0.75 4.49 4.25 3ukdA1 SER 100 HB2 0.10 -0.04 0.05 -0.04 3.95 4.01 3ukdA1 SER 100 HB3 0.22 0.06 0.11 -0.04 3.93 4.27 3ukdA1 TRP 101 H 0.43 0.47 -0.16 -0.55 7.97 8.16 3ukdA1 TRP 101 HA 0.14 0.03 0.49 -0.75 4.62 4.53 3ukdA1 TRP 101 HB2 0.51 -0.05 0.05 -0.04 3.23 3.70 3ukdA1 TRP 101 HB3 0.24 0.17 0.16 -0.04 3.23 3.75 3ukdA1 TRP 101 HD1 0.30 0.04 -0.19 -0.04 7.22 7.33 3ukdA1 TRP 101 HE1 0.15 0.05 -0.16 -0.04 10.20 10.20 3ukdA1 TRP 101 HE3 -0.05 -0.06 -0.06 -0.04 7.59 7.37 3ukdA1 TRP 101 HZ2 -0.05 0.04 -0.16 -0.04 7.44 7.23 3ukdA1 TRP 101 HZ3 -0.21 -0.03 -0.11 -0.04 7.13 6.74 3ukdA1 TRP 101 HH2 -0.09 0.05 -0.13 -0.04 7.19 6.98 3ukdA1 GLU 102 H 0.33 0.55 -0.03 -0.55 8.60 8.91 3ukdA1 GLU 102 HA 0.12 0.00 0.37 -0.75 4.29 4.03 3ukdA1 GLU 102 HB2 0.12 0.05 0.15 -0.04 2.09 2.37 3ukdA1 GLU 102 HB3 0.12 0.00 0.10 -0.04 1.99 2.17 3ukdA1 GLU 102 HG2 0.46 -0.08 0.03 -0.04 2.34 2.71 3ukdA1 GLU 102 HG3 0.22 0.16 0.06 -0.04 2.34 2.74 3ukdA1 GLU 103 H 0.08 0.39 -0.31 -0.55 8.60 8.21 3ukdA1 GLU 103 HA 0.03 0.05 0.40 -0.75 4.29 4.01 3ukdA1 GLU 103 HB2 0.05 0.17 0.18 -0.04 2.09 2.44 3ukdA1 GLU 103 HB3 0.02 -0.00 -0.05 -0.04 1.99 1.91 3ukdA1 GLU 103 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.24 3ukdA1 GLU 103 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 3ukdA1 ASN 104 H -0.06 0.35 -0.20 -0.55 8.53 8.07 3ukdA1 ASN 104 HA -0.08 0.17 0.77 -0.75 4.76 4.86 3ukdA1 ASN 104 HB2 -0.14 0.12 0.14 -0.04 2.88 2.96 3ukdA1 ASN 104 HB3 -0.24 -0.03 -0.02 -0.04 2.79 2.46 3ukdA1 ASN 104 HD21 -0.06 -0.06 -0.04 -0.04 7.03 6.84 3ukdA1 ASN 104 HD22 -0.13 0.03 0.00 -0.04 7.74 7.60 3ukdA1 MET 105 H -0.31 0.50 0.08 -0.55 8.47 8.20 3ukdA1 MET 105 HA -0.43 0.21 0.79 -0.75 4.52 4.34 3ukdA1 MET 105 HB2 -1.67 0.07 -0.06 -0.04 2.15 0.45 3ukdA1 MET 105 HB3 -1.12 -0.03 -0.05 -0.04 2.03 0.79 3ukdA1 MET 105 HG2 -0.83 -0.02 -0.04 -0.04 2.63 1.70 3ukdA1 MET 105 HG3 -2.55 -0.07 -0.07 -0.04 2.56 -0.17 3ukdA1 MET 105 HE3 -0.58 -0.00 -0.10 -0.04 2.10 1.38 3ukdA1 LYS 106 H -0.10 0.25 0.01 -0.55 8.42 8.02 3ukdA1 LYS 106 HA 0.00 0.04 0.20 -0.75 4.32 3.80 3ukdA1 LYS 106 HB2 0.06 -0.09 0.19 -0.04 1.87 1.99 3ukdA1 LYS 106 HB3 0.02 0.15 0.20 -0.04 1.79 2.12 3ukdA1 LYS 106 HG2 0.04 0.07 -0.29 -0.04 1.46 1.24 3ukdA1 LYS 106 HG3 0.08 -0.04 0.03 -0.04 1.46 1.49 3ukdA1 LYS 106 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 3ukdA1 LYS 106 HD3 0.05 0.01 0.02 -0.04 1.68 1.73 3ukdA1 LYS 106 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3ukdA1 LYS 106 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 3ukdA1 ASP 107 H 0.07 0.08 -0.22 -0.55 8.40 7.78 3ukdA1 ASP 107 HA -0.04 0.20 0.68 -0.75 4.63 4.72 3ukdA1 ASP 107 HB2 -0.22 0.02 0.10 -0.04 2.71 2.58 3ukdA1 ASP 107 HB3 -0.07 -0.02 0.06 -0.04 2.70 2.62 3ukdA1 PHE 108 H 0.21 0.41 -0.30 -0.55 8.34 8.11 3ukdA1 PHE 108 HA -0.06 0.12 0.54 -0.75 4.62 4.46 3ukdA1 PHE 108 HB2 -0.19 0.06 0.13 -0.04 3.15 3.11 3ukdA1 PHE 108 HB3 -0.11 -0.02 0.03 -0.04 3.06 2.92 3ukdA1 PHE 108 HD2 -0.11 -0.06 -0.06 -0.04 7.28 7.01 3ukdA1 PHE 108 HE2 -0.07 -0.02 -0.03 -0.04 7.38 7.22 3ukdA1 PHE 108 HZ -0.06 -0.05 -0.01 -0.04 7.32 7.16 3ukdA1 VAL 109 H 0.05 0.31 0.01 -0.55 8.24 8.05 3ukdA1 VAL 109 HA 0.06 0.28 0.97 -0.75 4.13 4.70 3ukdA1 VAL 109 HB 0.12 -0.02 -0.13 -0.04 2.12 2.05 3ukdA1 VAL 109 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 3ukdA1 VAL 109 HG23 0.10 -0.00 -0.23 -0.04 0.95 0.78 3ukdA1 ASP 110 H 0.06 0.75 0.15 -0.55 8.40 8.81 3ukdA1 ASP 110 HA 0.08 0.16 0.85 -0.75 4.63 4.97 3ukdA1 ASP 110 HB2 0.05 0.05 -0.06 -0.04 2.71 2.71 3ukdA1 ASP 110 HB3 0.05 -0.06 0.23 -0.04 2.70 2.88 3ukdA1 THR 111 H 0.14 0.20 -0.02 -0.55 8.28 8.05 3ukdA1 THR 111 HA -0.04 0.11 0.83 -0.75 4.39 4.53 3ukdA1 THR 111 HB -0.28 -0.05 -0.01 -0.04 4.32 3.94 3ukdA1 THR 111 HG23 0.44 -0.00 -0.06 -0.04 1.22 1.56 3ukdA1 LYS 112 H -0.08 0.57 0.44 -0.55 8.42 8.80 3ukdA1 LYS 112 HA 0.14 0.12 0.51 -0.75 4.32 4.34 3ukdA1 LYS 112 HB2 0.02 -0.08 0.15 -0.04 1.87 1.92 3ukdA1 LYS 112 HB3 0.35 0.01 0.03 -0.04 1.79 2.14 3ukdA1 LYS 112 HG2 0.07 0.13 0.22 -0.04 1.46 1.84 3ukdA1 LYS 112 HG3 0.24 -0.06 0.03 -0.04 1.46 1.63 3ukdA1 LYS 112 HD2 0.15 -0.01 -0.15 -0.04 1.69 1.63 3ukdA1 LYS 112 HD3 0.16 0.01 0.01 -0.04 1.68 1.82 3ukdA1 LYS 112 HE2 0.45 0.02 -0.01 -0.04 2.99 3.41 3ukdA1 LYS 112 HE3 0.31 -0.01 -0.00 -0.04 2.99 3.25 3ukdA1 PHE 113 H -0.28 0.18 0.30 -0.55 8.34 7.99 3ukdA1 PHE 113 HA 0.01 0.14 0.41 -0.75 4.62 4.44 3ukdA1 PHE 113 HB2 0.00 0.15 0.16 -0.04 3.15 3.42 3ukdA1 PHE 113 HB3 0.02 0.16 0.04 -0.04 3.06 3.24 3ukdA1 PHE 113 HD2 0.00 0.06 -0.37 -0.04 7.28 6.93 3ukdA1 PHE 113 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.23 3ukdA1 PHE 113 HZ -0.75 -0.02 -0.13 -0.04 7.32 6.38 3ukdA1 VAL 114 H 0.16 0.81 0.30 -0.55 8.24 8.95 3ukdA1 VAL 114 HA 0.03 0.17 0.93 -0.75 4.13 4.51 3ukdA1 VAL 114 HB 0.04 -0.02 0.03 -0.04 2.12 2.13 3ukdA1 VAL 114 HG13 0.06 -0.03 -0.25 -0.04 0.97 0.71 3ukdA1 VAL 114 HG23 -0.30 -0.00 -0.05 -0.04 0.95 0.55 3ukdA1 LEU 115 H 0.05 0.79 0.26 -0.55 8.37 8.92 3ukdA1 LEU 115 HA 0.12 0.23 0.96 -0.75 4.35 4.89 3ukdA1 LEU 115 HB2 0.18 0.04 0.05 -0.04 1.64 1.87 3ukdA1 LEU 115 HB3 -0.01 -0.03 0.25 -0.04 1.64 1.81 3ukdA1 LEU 115 HG -0.66 -0.07 -0.21 -0.04 1.64 0.66 3ukdA1 LEU 115 HD13 -0.01 0.04 -0.06 -0.04 0.93 0.85 3ukdA1 LEU 115 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.86 3ukdA1 PHE 116 H 0.06 0.88 0.25 -0.55 8.34 8.98 3ukdA1 PHE 116 HA -0.04 0.23 0.85 -0.75 4.62 4.91 3ukdA1 PHE 116 HB2 0.03 -0.03 -0.20 -0.04 3.15 2.91 3ukdA1 PHE 116 HB3 0.00 0.05 -0.03 -0.04 3.06 3.04 3ukdA1 PHE 116 HD2 0.09 -0.03 -0.30 -0.04 7.28 6.99 3ukdA1 PHE 116 HE2 0.25 -0.05 -0.15 -0.04 7.38 7.39 3ukdA1 PHE 116 HZ 0.26 -0.03 -0.09 -0.04 7.32 7.42 3ukdA1 PHE 117 H -0.18 0.60 0.26 -0.55 8.34 8.47 3ukdA1 PHE 117 HA -0.21 0.32 0.88 -0.75 4.62 4.86 3ukdA1 PHE 117 HB2 -0.16 -0.12 0.08 -0.04 3.15 2.91 3ukdA1 PHE 117 HB3 -0.14 0.07 -0.09 -0.04 3.06 2.86 3ukdA1 PHE 117 HD2 -0.04 0.03 -0.16 -0.04 7.28 7.07 3ukdA1 PHE 117 HE2 0.00 0.00 -0.14 -0.04 7.38 7.20 3ukdA1 PHE 117 HZ 0.01 0.00 -0.14 -0.04 7.32 7.15 3ukdA1 ASP 118 H -0.15 0.63 0.27 -0.55 8.40 8.59 3ukdA1 ASP 118 HA -0.38 0.05 0.56 -0.75 4.63 4.10 3ukdA1 ASP 118 HB2 -0.06 0.06 -0.07 -0.04 2.71 2.60 3ukdA1 ASP 118 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.65 3ukdA1 CYS 119 H -0.06 0.29 0.22 -0.55 8.50 8.40 3ukdA1 CYS 119 HA -0.02 0.12 0.79 -0.75 4.58 4.71 3ukdA1 CYS 119 HB2 -0.05 0.04 -0.36 -0.04 2.97 2.56 3ukdA1 CYS 119 HB3 -0.06 -0.04 -0.06 -0.04 2.97 2.77 3ukdA1 PRO 120 HA -0.03 0.14 0.75 -0.51 4.44 4.79 3ukdA1 PRO 120 HB2 -0.03 -0.14 0.06 -0.04 2.28 2.13 3ukdA1 PRO 120 HB3 -0.02 0.13 0.15 -0.04 2.02 2.24 3ukdA1 PRO 120 HG2 -0.01 -0.02 0.14 -0.04 2.03 2.10 3ukdA1 PRO 120 HG3 -0.01 0.14 0.10 -0.04 2.03 2.22 3ukdA1 PRO 120 HD2 -0.01 0.11 0.26 -0.04 3.68 4.00 3ukdA1 PRO 120 HD3 -0.00 0.19 0.07 -0.04 3.65 3.87 3ukdA1 GLU 121 H -0.13 0.22 0.19 -0.55 8.60 8.33 3ukdA1 GLU 121 HA -0.37 0.12 0.41 -0.75 4.29 3.69 3ukdA1 GLU 121 HB2 -0.24 -0.01 0.15 -0.04 2.09 1.95 3ukdA1 GLU 121 HB3 -0.48 0.05 -0.04 -0.04 1.99 1.48 3ukdA1 GLU 121 HG2 -1.60 0.02 0.08 -0.04 2.34 0.80 3ukdA1 GLU 121 HG3 -0.39 0.01 0.11 -0.04 2.34 2.02 3ukdA1 GLU 122 H -0.06 0.10 -0.19 -0.55 8.60 7.90 3ukdA1 GLU 122 HA 0.02 0.11 0.40 -0.75 4.29 4.07 3ukdA1 GLU 122 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 3ukdA1 GLU 122 HB3 0.01 0.07 0.02 -0.04 1.99 2.04 3ukdA1 GLU 122 HG2 -0.00 0.08 0.02 -0.04 2.34 2.40 3ukdA1 GLU 122 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 3ukdA1 VAL 123 H -0.01 0.14 -0.30 -0.55 8.24 7.52 3ukdA1 VAL 123 HA 0.01 0.10 0.54 -0.75 4.13 4.02 3ukdA1 VAL 123 HB -0.01 0.11 0.13 -0.04 2.12 2.30 3ukdA1 VAL 123 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 3ukdA1 VAL 123 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 3ukdA1 MET 124 H 0.02 0.36 -0.16 -0.55 8.47 8.14 3ukdA1 MET 124 HA 0.04 0.10 0.23 -0.75 4.52 4.13 3ukdA1 MET 124 HB2 0.21 -0.01 0.09 -0.04 2.15 2.40 3ukdA1 MET 124 HB3 0.20 0.32 0.03 -0.04 2.03 2.54 3ukdA1 MET 124 HG2 -0.00 0.01 -0.35 -0.04 2.63 2.24 3ukdA1 MET 124 HG3 -0.02 0.08 -0.22 -0.04 2.56 2.37 3ukdA1 MET 124 HE3 -0.16 -0.00 -0.20 -0.04 2.10 1.70 3ukdA1 THR 125 H 0.17 0.52 -0.24 -0.55 8.28 8.19 3ukdA1 THR 125 HA 0.11 0.02 0.23 -0.75 4.39 4.00 3ukdA1 THR 125 HB 0.11 0.10 0.15 -0.04 4.32 4.63 3ukdA1 THR 125 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.17 3ukdA1 GLN 126 H 0.05 0.35 -0.29 -0.55 8.47 8.03 3ukdA1 GLN 126 HA 0.02 0.01 0.25 -0.75 4.36 3.89 3ukdA1 GLN 126 HB2 0.01 0.13 0.20 -0.04 2.15 2.45 3ukdA1 GLN 126 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 3ukdA1 GLN 126 HG2 0.02 0.23 0.13 -0.04 2.40 2.75 3ukdA1 GLN 126 HG3 0.01 -0.03 0.04 -0.04 2.39 2.36 3ukdA1 GLN 126 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 3ukdA1 GLN 126 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 3ukdA1 ARG 127 H 0.01 0.59 -0.03 -0.55 8.46 8.48 3ukdA1 ARG 127 HA -0.01 -0.01 0.44 -0.75 4.34 4.00 3ukdA1 ARG 127 HB2 -0.00 0.16 0.16 -0.04 1.90 2.17 3ukdA1 ARG 127 HB3 -0.02 -0.10 0.03 -0.04 1.80 1.67 3ukdA1 ARG 127 HG2 -0.02 -0.08 0.05 -0.04 1.67 1.57 3ukdA1 ARG 127 HG3 -0.01 0.12 0.07 -0.04 1.67 1.81 3ukdA1 ARG 127 HD2 -0.02 0.06 -0.08 -0.04 3.22 3.14 3ukdA1 ARG 127 HD3 -0.04 -0.05 0.00 -0.04 3.22 3.09 3ukdA1 LEU 128 H 0.01 0.58 -0.32 -0.55 8.37 8.08 3ukdA1 LEU 128 HA -0.03 -0.03 0.48 -0.75 4.35 4.01 3ukdA1 LEU 128 HB2 -0.03 0.16 0.10 -0.04 1.64 1.83 3ukdA1 LEU 128 HB3 -0.06 -0.06 -0.04 -0.04 1.64 1.44 3ukdA1 LEU 128 HG -0.01 0.11 -0.09 -0.04 1.64 1.61 3ukdA1 LEU 128 HD13 -0.11 -0.03 -0.20 -0.04 0.93 0.54 3ukdA1 LEU 128 HD23 -0.05 -0.06 -0.10 -0.04 0.89 0.64 3ukdA1 LEU 129 H -0.01 0.57 0.00 -0.55 8.37 8.39 3ukdA1 LEU 129 HA -0.02 0.08 0.42 -0.75 4.35 4.08 3ukdA1 LEU 129 HB2 -0.00 0.07 0.16 -0.04 1.64 1.82 3ukdA1 LEU 129 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.60 3ukdA1 LEU 129 HG -0.01 0.09 0.00 -0.04 1.64 1.68 3ukdA1 LEU 129 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3ukdA1 LEU 129 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3ukdA1 LYS 130 H -0.01 0.57 -0.13 -0.55 8.42 8.30 3ukdA1 LYS 130 HA -0.01 0.04 0.38 -0.75 4.32 3.97 3ukdA1 LYS 130 HB2 -0.01 0.12 0.15 -0.04 1.87 2.09 3ukdA1 LYS 130 HB3 -0.01 0.04 0.15 -0.04 1.79 1.93 3ukdA1 LYS 130 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 3ukdA1 LYS 130 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.43 3ukdA1 LYS 130 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 3ukdA1 LYS 130 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 3ukdA1 LYS 130 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3ukdA1 LYS 130 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3ukdA1 ARG 131 H -0.02 0.61 -0.04 -0.55 8.46 8.46 3ukdA1 ARG 131 HA -0.02 -0.01 0.31 -0.75 4.34 3.86 3ukdA1 ARG 131 HB2 -0.02 0.07 0.17 -0.04 1.90 2.08 3ukdA1 ARG 131 HB3 -0.02 0.08 0.17 -0.04 1.80 1.98 3ukdA1 ARG 131 HG2 -0.02 -0.07 0.01 -0.04 1.67 1.55 3ukdA1 ARG 131 HG3 -0.02 -0.01 0.09 -0.04 1.67 1.69 3ukdA1 ARG 131 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 3ukdA1 ARG 131 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.14 3ukdA1 GLY 132 H -0.02 0.48 -0.43 -0.55 8.43 7.91 3ukdA1 GLY 132 HA2 -0.02 -0.18 0.36 -0.51 4.01 3.67 3ukdA1 GLY 132 HA3 -0.02 0.25 0.42 -0.51 4.01 4.16 3ukdA1 GLU 133 H -0.01 0.53 -0.26 -0.55 8.60 8.32 3ukdA1 GLU 133 HA -0.01 0.07 0.60 -0.75 4.29 4.19 3ukdA1 GLU 133 HB2 -0.01 0.14 0.18 -0.04 2.09 2.36 3ukdA1 GLU 133 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 3ukdA1 GLU 133 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 3ukdA1 GLU 133 HG3 -0.01 0.13 0.08 -0.04 2.34 2.51 3ukdA1 SER 134 H -0.01 0.28 -0.04 -0.55 8.46 8.14 3ukdA1 SER 134 HA -0.01 0.28 1.08 -0.75 4.49 5.09 3ukdA1 SER 134 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 3ukdA1 SER 134 HB3 -0.01 -0.00 -0.07 -0.04 3.93 3.80 3ukdA1 SER 135 H -0.01 0.57 0.22 -0.55 8.46 8.69 3ukdA1 SER 135 HA -0.01 0.03 0.26 -0.75 4.49 4.02 3ukdA1 SER 135 HB2 -0.01 -0.07 -0.02 -0.04 3.95 3.80 3ukdA1 SER 135 HB3 -0.01 0.10 0.07 -0.04 3.93 4.04 3ukdA1 GLY 136 H -0.01 0.18 -0.32 -0.55 8.43 7.74 3ukdA1 GLY 136 HA2 -0.01 0.07 0.20 -0.51 4.01 3.76 3ukdA1 GLY 136 HA3 -0.01 0.09 0.27 -0.51 4.01 3.86 3ukdA1 ARG 137 H -0.01 0.01 -0.30 -0.55 8.46 7.60 3ukdA1 ARG 137 HA -0.01 0.18 0.77 -0.75 4.34 4.53 3ukdA1 ARG 137 HB2 -0.02 0.00 0.01 -0.04 1.90 1.85 3ukdA1 ARG 137 HB3 -0.02 -0.17 -0.08 -0.04 1.80 1.49 3ukdA1 ARG 137 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.62 3ukdA1 ARG 137 HG3 -0.01 0.16 -0.15 -0.04 1.67 1.62 3ukdA1 ARG 137 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.13 3ukdA1 ARG 137 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.10 3ukdA1 SER 138 H -0.01 0.17 0.12 -0.55 8.46 8.19 3ukdA1 SER 138 HA -0.01 0.15 0.24 -0.75 4.49 4.12 3ukdA1 SER 138 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 3ukdA1 SER 138 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 3ukdA1 ASP 139 H -0.02 -0.02 -0.41 -0.55 8.40 7.40 3ukdA1 ASP 139 HA -0.03 0.27 0.88 -0.75 4.63 5.00 3ukdA1 ASP 139 HB2 -0.04 0.01 0.12 -0.04 2.71 2.75 3ukdA1 ASP 139 HB3 -0.02 0.19 -0.08 -0.04 2.70 2.74 3ukdA1 ASP 140 H -0.03 0.35 -0.34 -0.55 8.40 7.84 3ukdA1 ASP 140 HA -0.05 0.13 0.64 -0.75 4.63 4.59 3ukdA1 ASP 140 HB2 -0.02 0.10 0.15 -0.04 2.71 2.89 3ukdA1 ASP 140 HB3 -0.03 0.07 0.23 -0.04 2.70 2.93 3ukdA1 ASN 141 H -0.05 0.35 -0.41 -0.55 8.53 7.87 3ukdA1 ASN 141 HA -0.03 0.21 0.58 -0.75 4.76 4.77 3ukdA1 ASN 141 HB2 -0.02 0.04 0.03 -0.04 2.88 2.89 3ukdA1 ASN 141 HB3 -0.02 0.11 -0.16 -0.04 2.79 2.67 3ukdA1 ASN 141 HD21 -0.03 0.14 0.05 -0.04 7.03 7.16 3ukdA1 ASN 141 HD22 -0.02 0.00 -0.36 -0.04 7.74 7.31 3ukdA1 ILE 142 HA -0.04 0.08 -1.50 -0.75 4.18 1.96 3ukdA1 ILE 142 HB -0.01 0.03 0.01 -0.04 1.89 1.88 3ukdA1 ILE 142 HG12 0.01 -0.01 0.08 -0.04 1.49 1.53 3ukdA1 ILE 142 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.14 3ukdA1 ILE 142 HG23 -0.00 0.02 0.12 -0.04 0.93 1.02 3ukdA1 ILE 142 HD13 0.02 0.02 0.01 -0.04 0.88 0.88 3ukdA1 GLU 143 H -0.02 0.21 -0.03 -0.55 8.60 8.22 3ukdA1 GLU 143 HA -0.01 -0.01 -0.01 -0.75 4.29 3.50 3ukdA1 GLU 143 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 3ukdA1 GLU 143 HB3 -0.02 0.01 0.12 -0.04 1.99 2.07 3ukdA1 GLU 143 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 3ukdA1 GLU 143 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.24 3ukdA1 SER 144 H -0.04 0.14 0.05 -0.55 8.46 8.06 3ukdA1 SER 144 HA -0.04 0.07 0.41 -0.75 4.49 4.17 3ukdA1 SER 144 HB2 -0.06 0.07 0.15 -0.04 3.95 4.08 3ukdA1 SER 144 HB3 -0.04 0.04 0.19 -0.04 3.93 4.07 3ukdA1 ILE 145 H -0.10 0.62 -0.03 -0.55 8.25 8.19 3ukdA1 ILE 145 HA -0.28 -0.02 0.40 -0.75 4.18 3.52 3ukdA1 ILE 145 HB -0.15 0.20 0.04 -0.04 1.89 1.94 3ukdA1 ILE 145 HG12 -0.18 -0.08 0.02 -0.04 1.49 1.21 3ukdA1 ILE 145 HG13 -0.11 0.22 0.09 -0.04 1.21 1.37 3ukdA1 ILE 145 HG23 -0.48 -0.04 -0.10 -0.04 0.93 0.26 3ukdA1 ILE 145 HD13 -0.07 -0.03 -0.23 -0.04 0.88 0.51 3ukdA1 LYS 146 H -0.10 0.59 -0.12 -0.55 8.42 8.24 3ukdA1 LYS 146 HA 0.02 -0.06 0.24 -0.75 4.32 3.76 3ukdA1 LYS 146 HB2 0.01 0.17 0.12 -0.04 1.87 2.13 3ukdA1 LYS 146 HB3 0.07 -0.06 0.08 -0.04 1.79 1.83 3ukdA1 LYS 146 HG2 0.01 0.21 0.07 -0.04 1.46 1.71 3ukdA1 LYS 146 HG3 0.06 -0.03 0.01 -0.04 1.46 1.45 3ukdA1 LYS 146 HD2 0.20 -0.03 0.01 -0.04 1.69 1.83 3ukdA1 LYS 146 HD3 0.27 -0.05 -0.06 -0.04 1.68 1.80 3ukdA1 LYS 146 HE2 0.30 -0.05 -0.04 -0.04 2.99 3.16 3ukdA1 LYS 146 HE3 0.09 0.04 -0.01 -0.04 2.99 3.08 3ukdA1 LYS 147 H -0.04 0.41 -0.11 -0.55 8.42 8.12 3ukdA1 LYS 147 HA 0.02 -0.05 0.48 -0.75 4.32 4.02 3ukdA1 LYS 147 HB2 -0.02 0.14 0.17 -0.04 1.87 2.11 3ukdA1 LYS 147 HB3 -0.00 0.17 0.03 -0.04 1.79 1.95 3ukdA1 LYS 147 HG2 0.01 -0.09 0.07 -0.04 1.46 1.41 3ukdA1 LYS 147 HG3 -0.00 0.06 0.07 -0.04 1.46 1.55 3ukdA1 LYS 147 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 3ukdA1 LYS 147 HD3 0.00 0.04 0.08 -0.04 1.68 1.76 3ukdA1 LYS 147 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.85 3ukdA1 LYS 147 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3ukdA1 ARG 148 H -0.11 0.65 -0.07 -0.55 8.46 8.39 3ukdA1 ARG 148 HA 0.02 0.07 0.39 -0.75 4.34 4.07 3ukdA1 ARG 148 HB2 -0.25 0.13 0.24 -0.04 1.90 1.97 3ukdA1 ARG 148 HB3 -0.06 -0.15 0.14 -0.04 1.80 1.70 3ukdA1 ARG 148 HG2 -0.04 -0.07 0.09 -0.04 1.67 1.61 3ukdA1 ARG 148 HG3 -0.10 0.42 0.07 -0.04 1.67 2.02 3ukdA1 ARG 148 HD2 -0.07 0.03 -0.00 -0.04 3.22 3.14 3ukdA1 ARG 148 HD3 -0.13 -0.02 0.01 -0.04 3.22 3.03 3ukdA1 PHE 149 H -0.10 0.53 -0.08 -0.55 8.34 8.14 3ukdA1 PHE 149 HA 0.11 -0.05 0.39 -0.75 4.62 4.32 3ukdA1 PHE 149 HB2 0.04 0.21 0.22 -0.04 3.15 3.58 3ukdA1 PHE 149 HB3 0.07 -0.07 0.05 -0.04 3.06 3.07 3ukdA1 PHE 149 HD2 0.02 -0.03 0.01 -0.04 7.28 7.24 3ukdA1 PHE 149 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 3ukdA1 PHE 149 HZ -0.02 -0.03 -0.06 -0.04 7.32 7.17 3ukdA1 ASN 150 H 0.17 0.55 -0.06 -0.55 8.53 8.65 3ukdA1 ASN 150 HA 0.12 -0.02 0.39 -0.75 4.76 4.49 3ukdA1 ASN 150 HB2 0.09 0.09 0.19 -0.04 2.88 3.21 3ukdA1 ASN 150 HB3 0.07 0.10 0.20 -0.04 2.79 3.11 3ukdA1 ASN 150 HD21 0.03 -0.02 0.01 -0.04 7.03 7.00 3ukdA1 ASN 150 HD22 0.04 0.03 -0.05 -0.04 7.74 7.72 3ukdA1 THR 151 H 0.10 0.64 0.03 -0.55 8.28 8.49 3ukdA1 THR 151 HA 0.05 -0.06 0.39 -0.75 4.39 4.02 3ukdA1 THR 151 HB 0.09 0.12 0.22 -0.04 4.32 4.71 3ukdA1 THR 151 HG23 0.04 -0.05 0.02 -0.04 1.22 1.20 3ukdA1 PHE 152 H 0.27 0.66 -0.12 -0.55 8.34 8.60 3ukdA1 PHE 152 HA 0.05 -0.06 0.56 -0.75 4.62 4.42 3ukdA1 PHE 152 HB2 0.13 0.04 0.17 -0.04 3.15 3.46 3ukdA1 PHE 152 HB3 0.16 0.20 0.23 -0.04 3.06 3.61 3ukdA1 PHE 152 HD2 0.09 0.05 -0.01 -0.04 7.28 7.37 3ukdA1 PHE 152 HE2 0.17 -0.01 -0.12 -0.04 7.38 7.38 3ukdA1 PHE 152 HZ 0.45 -0.00 -0.12 -0.04 7.32 7.61 3ukdA1 ASN 153 H 0.16 0.64 0.01 -0.55 8.53 8.80 3ukdA1 ASN 153 HA -0.15 -0.03 0.44 -0.75 4.76 4.26 3ukdA1 ASN 153 HB2 0.06 0.12 0.24 -0.04 2.88 3.26 3ukdA1 ASN 153 HB3 0.01 -0.05 0.07 -0.04 2.79 2.78 3ukdA1 ASN 153 HD21 0.06 -0.09 -0.02 -0.04 7.03 6.94 3ukdA1 ASN 153 HD22 0.08 -0.01 -0.04 -0.04 7.74 7.74 3ukdA1 VAL 154 H 0.00 0.53 -0.05 -0.55 8.24 8.17 3ukdA1 VAL 154 HA -0.04 0.09 0.34 -0.75 4.13 3.78 3ukdA1 VAL 154 HB 0.00 0.01 0.13 -0.04 2.12 2.22 3ukdA1 VAL 154 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 3ukdA1 VAL 154 HG23 0.01 0.04 0.04 -0.04 0.95 1.00 3ukdA1 GLN 155 H -0.04 0.54 0.11 -0.55 8.47 8.54 3ukdA1 GLN 155 HA -0.06 0.13 0.77 -0.75 4.36 4.45 3ukdA1 GLN 155 HB2 -0.02 0.22 0.27 -0.04 2.15 2.58 3ukdA1 GLN 155 HB3 -0.05 -0.16 0.17 -0.04 2.02 1.94 3ukdA1 GLN 155 HG2 -0.03 -0.02 -0.00 -0.04 2.40 2.31 3ukdA1 GLN 155 HG3 -0.01 0.01 0.04 -0.04 2.39 2.40 3ukdA1 GLN 155 HE21 0.00 -0.07 0.07 -0.04 6.97 6.93 3ukdA1 GLN 155 HE22 0.01 0.06 0.09 -0.04 7.69 7.80 3ukdA1 THR 156 H -0.13 0.35 0.25 -0.55 8.28 8.21 3ukdA1 THR 156 HA -0.10 0.07 0.22 -0.75 4.39 3.83 3ukdA1 THR 156 HB -0.26 0.09 0.22 -0.04 4.32 4.33 3ukdA1 THR 156 HG23 0.11 -0.03 0.02 -0.04 1.22 1.28 3ukdA1 LYS 157 H -0.37 0.47 -0.05 -0.55 8.42 7.92 3ukdA1 LYS 157 HA -0.33 -0.01 0.38 -0.75 4.32 3.61 3ukdA1 LYS 157 HB2 -0.24 0.28 0.12 -0.04 1.87 1.99 3ukdA1 LYS 157 HB3 -0.18 -0.02 0.03 -0.04 1.79 1.57 3ukdA1 LYS 157 HG2 -0.32 -0.08 0.03 -0.04 1.46 1.05 3ukdA1 LYS 157 HG3 -0.83 0.06 0.02 -0.04 1.46 0.67 3ukdA1 LYS 157 HD2 -0.17 0.11 0.13 -0.04 1.69 1.72 3ukdA1 LYS 157 HD3 -0.11 -0.01 0.04 -0.04 1.68 1.56 3ukdA1 LYS 157 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.95 3ukdA1 LYS 157 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 3ukdA1 LEU 158 H -0.13 0.26 -0.45 -0.55 8.37 7.50 3ukdA1 LEU 158 HA -0.06 0.06 0.30 -0.75 4.35 3.89 3ukdA1 LEU 158 HB2 -0.08 0.19 0.07 -0.04 1.64 1.79 3ukdA1 LEU 158 HB3 -0.06 -0.05 -0.08 -0.04 1.64 1.41 3ukdA1 LEU 158 HG -0.04 -0.03 0.03 -0.04 1.64 1.56 3ukdA1 LEU 158 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.81 3ukdA1 LEU 158 HD23 -0.05 0.02 0.09 -0.04 0.89 0.92 3ukdA1 VAL 159 H -0.09 0.33 -0.36 -0.55 8.24 7.57 3ukdA1 VAL 159 HA -0.02 0.03 0.33 -0.75 4.13 3.71 3ukdA1 VAL 159 HB -0.06 0.20 -0.00 -0.04 2.12 2.22 3ukdA1 VAL 159 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3ukdA1 VAL 159 HG23 -0.11 0.01 -0.32 -0.04 0.95 0.48 3ukdA1 ILE 160 H -0.09 0.41 -0.18 -0.55 8.25 7.85 3ukdA1 ILE 160 HA 0.02 0.03 0.31 -0.75 4.18 3.79 3ukdA1 ILE 160 HB -0.25 0.14 0.15 -0.04 1.89 1.89 3ukdA1 ILE 160 HG12 -0.20 -0.04 -0.09 -0.04 1.49 1.12 3ukdA1 ILE 160 HG13 -0.09 0.01 -0.05 -0.04 1.21 1.05 3ukdA1 ILE 160 HG23 -0.46 -0.01 -0.13 -0.04 0.93 0.29 3ukdA1 ILE 160 HD13 -0.23 -0.02 -0.16 -0.04 0.88 0.43 3ukdA1 ASP 161 H -0.05 0.50 -0.18 -0.55 8.40 8.12 3ukdA1 ASP 161 HA -0.01 0.01 0.14 -0.75 4.63 4.02 3ukdA1 ASP 161 HB2 -0.02 0.09 0.09 -0.04 2.71 2.83 3ukdA1 ASP 161 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 3ukdA1 HIS 162 H 0.10 0.32 -0.46 -0.55 8.41 7.82 3ukdA1 HIS 162 HA 0.01 0.05 0.46 -0.75 4.63 4.40 3ukdA1 HIS 162 HB2 -0.07 0.02 0.09 -0.04 3.26 3.26 3ukdA1 HIS 162 HB3 -0.13 0.15 0.11 -0.04 3.20 3.28 3ukdA1 HIS 162 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 3ukdA1 HIS 162 HE1 -0.60 0.01 -0.06 -0.04 7.75 7.06 3ukdA1 TYR 163 H 0.17 0.50 -0.10 -0.55 8.29 8.30 3ukdA1 TYR 163 HA -0.12 0.13 0.78 -0.75 4.56 4.59 3ukdA1 TYR 163 HB2 0.02 0.12 0.10 -0.04 3.06 3.26 3ukdA1 TYR 163 HB3 0.05 -0.09 -0.10 -0.04 2.98 2.81 3ukdA1 TYR 163 HD2 0.02 0.10 -0.03 -0.04 7.15 7.21 3ukdA1 TYR 163 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.75 3ukdA1 ASN 164 H 0.08 0.39 -0.22 -0.55 8.53 8.24 3ukdA1 ASN 164 HA 0.09 -0.07 0.31 -0.75 4.76 4.34 3ukdA1 ASN 164 HB2 0.02 0.02 -0.02 -0.04 2.88 2.86 3ukdA1 ASN 164 HB3 0.02 0.09 0.08 -0.04 2.79 2.93 3ukdA1 ASN 164 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 3ukdA1 ASN 164 HD22 0.04 -0.05 0.04 -0.04 7.74 7.73 3ukdA1 LYS 165 H 0.06 0.29 -0.38 -0.55 8.42 7.83 3ukdA1 LYS 165 HA -0.01 0.12 0.47 -0.75 4.32 4.15 3ukdA1 LYS 165 HB2 -0.07 -0.03 0.15 -0.04 1.87 1.87 3ukdA1 LYS 165 HB3 -0.01 0.02 0.11 -0.04 1.79 1.86 3ukdA1 LYS 165 HG2 0.05 0.20 0.16 -0.04 1.46 1.83 3ukdA1 LYS 165 HG3 -0.15 -0.00 -0.02 -0.04 1.46 1.24 3ukdA1 LYS 165 HD2 -0.06 -0.04 0.03 -0.04 1.69 1.58 3ukdA1 LYS 165 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 3ukdA1 LYS 165 HE2 0.09 -0.06 0.01 -0.04 2.99 2.99 3ukdA1 LYS 165 HE3 0.11 0.07 0.08 -0.04 2.99 3.20 3ukdA1 PHE 166 H 0.30 0.20 -0.43 -0.55 8.34 7.85 3ukdA1 PHE 166 HA -0.03 0.11 0.42 -0.75 4.62 4.37 3ukdA1 PHE 166 HB2 -0.04 0.04 0.10 -0.04 3.15 3.21 3ukdA1 PHE 166 HB3 0.01 0.02 0.15 -0.04 3.06 3.21 3ukdA1 PHE 166 HD2 -0.17 0.04 0.05 -0.04 7.28 7.17 3ukdA1 PHE 166 HE2 -0.20 -0.02 0.02 -0.04 7.38 7.14 3ukdA1 PHE 166 HZ -0.03 -0.04 -0.00 -0.04 7.32 7.20 3ukdA1 ASP 167 H 0.10 0.26 -0.77 -0.55 8.40 7.44 3ukdA1 ASP 167 HA 0.06 0.05 0.29 -0.75 4.63 4.28 3ukdA1 ASP 167 HB2 0.06 0.13 -0.41 -0.04 2.71 2.44 3ukdA1 ASP 167 HB3 0.04 -0.02 0.24 -0.04 2.70 2.92 3ukdA1 LYS 168 H 0.17 0.47 -0.09 -0.55 8.42 8.42 3ukdA1 LYS 168 HA 0.14 0.29 0.58 -0.75 4.32 4.57 3ukdA1 LYS 168 HB2 0.31 0.02 0.06 -0.04 1.87 2.22 3ukdA1 LYS 168 HB3 0.23 -0.16 0.12 -0.04 1.79 1.94 3ukdA1 LYS 168 HG2 0.17 0.12 -0.03 -0.04 1.46 1.68 3ukdA1 LYS 168 HG3 0.21 0.19 -0.18 -0.04 1.46 1.63 3ukdA1 LYS 168 HD2 0.25 -0.12 -0.02 -0.04 1.69 1.75 3ukdA1 LYS 168 HD3 0.20 0.06 -0.08 -0.04 1.68 1.82 3ukdA1 LYS 168 HE2 0.16 0.06 0.02 -0.04 2.99 3.19 3ukdA1 LYS 168 HE3 0.17 -0.08 0.02 -0.04 2.99 3.06 3ukdA1 VAL 169 H 0.10 0.13 -0.27 -0.55 8.24 7.65 3ukdA1 VAL 169 HA 0.12 0.20 0.75 -0.75 4.13 4.45 3ukdA1 VAL 169 HB 0.06 -0.00 -0.01 -0.04 2.12 2.12 3ukdA1 VAL 169 HG13 0.07 -0.03 -0.30 -0.04 0.97 0.67 3ukdA1 VAL 169 HG23 0.08 -0.02 -0.24 -0.04 0.95 0.73 3ukdA1 LYS 170 H 0.13 0.77 0.39 -0.55 8.42 9.15 3ukdA1 LYS 170 HA -0.00 0.17 0.91 -0.75 4.32 4.64 3ukdA1 LYS 170 HB2 0.02 -0.09 0.13 -0.04 1.87 1.89 3ukdA1 LYS 170 HB3 -0.08 0.01 0.01 -0.04 1.79 1.69 3ukdA1 LYS 170 HG2 -0.16 0.04 -0.12 -0.04 1.46 1.18 3ukdA1 LYS 170 HG3 -0.63 -0.01 -0.06 -0.04 1.46 0.71 3ukdA1 LYS 170 HD2 -0.22 -0.03 -0.03 -0.04 1.69 1.37 3ukdA1 LYS 170 HD3 -0.10 0.09 -0.09 -0.04 1.68 1.54 3ukdA1 LYS 170 HE2 -0.24 0.03 -0.16 -0.04 2.99 2.58 3ukdA1 LYS 170 HE3 -0.40 -0.01 -0.07 -0.04 2.99 2.47 3ukdA1 ILE 171 H 0.04 0.22 0.08 -0.55 8.25 8.04 3ukdA1 ILE 171 HA 0.10 0.27 0.95 -0.75 4.18 4.75 3ukdA1 ILE 171 HB 0.08 0.01 0.10 -0.04 1.89 2.04 3ukdA1 ILE 171 HG12 0.41 -0.01 -0.17 -0.04 1.49 1.68 3ukdA1 ILE 171 HG13 0.14 -0.04 -0.34 -0.04 1.21 0.93 3ukdA1 ILE 171 HG23 0.14 -0.02 -0.17 -0.04 0.93 0.85 3ukdA1 ILE 171 HD13 0.12 -0.00 -0.08 -0.04 0.88 0.87 3ukdA1 ILE 172 H -0.10 0.58 0.25 -0.55 8.25 8.43 3ukdA1 ILE 172 HA 0.02 0.22 0.77 -0.75 4.18 4.44 3ukdA1 ILE 172 HB 0.00 -0.09 -0.01 -0.04 1.89 1.76 3ukdA1 ILE 172 HG12 -0.14 -0.02 -0.27 -0.04 1.49 1.02 3ukdA1 ILE 172 HG13 -0.01 -0.03 -0.14 -0.04 1.21 0.98 3ukdA1 ILE 172 HG23 0.17 0.04 -0.15 -0.04 0.93 0.94 3ukdA1 ILE 172 HD13 0.01 0.06 -0.17 -0.04 0.88 0.74 3ukdA1 PRO 173 HA 0.02 0.11 0.69 -0.51 4.44 4.74 3ukdA1 PRO 173 HB2 0.03 -0.00 0.06 -0.04 2.28 2.32 3ukdA1 PRO 173 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 3ukdA1 PRO 173 HG2 0.02 0.05 0.05 -0.04 2.03 2.12 3ukdA1 PRO 173 HG3 0.03 0.04 -0.00 -0.04 2.03 2.06 3ukdA1 PRO 173 HD2 0.04 0.09 0.16 -0.04 3.68 3.93 3ukdA1 PRO 173 HD3 0.03 0.27 0.08 -0.04 3.65 3.99 3ukdA1 ALA 174 H 0.01 0.70 0.30 -0.55 8.40 8.87 3ukdA1 ALA 174 HA 0.04 0.17 0.65 -0.75 4.34 4.44 3ukdA1 ALA 174 HB3 0.01 0.02 -0.07 -0.04 1.41 1.32 3ukdA1 ASN 175 H 0.00 0.12 -0.17 -0.55 8.53 7.93 3ukdA1 ASN 175 HA -0.02 0.15 0.67 -0.75 4.76 4.81 3ukdA1 ASN 175 HB2 -0.01 -0.06 0.17 -0.04 2.88 2.94 3ukdA1 ASN 175 HB3 -0.00 0.02 0.19 -0.04 2.79 2.96 3ukdA1 ASN 175 HD21 -0.00 -0.00 0.05 -0.04 7.03 7.04 3ukdA1 ASN 175 HD22 -0.00 0.00 0.09 -0.04 7.74 7.79 3ukdA1 ARG 176 H -0.02 0.54 -0.36 -0.55 8.46 8.07 3ukdA1 ARG 176 HA -0.00 0.13 0.51 -0.75 4.34 4.23 3ukdA1 ARG 176 HB2 0.01 0.05 -0.20 -0.04 1.90 1.72 3ukdA1 ARG 176 HB3 0.01 -0.13 0.09 -0.04 1.80 1.73 3ukdA1 ARG 176 HG2 0.01 0.07 -0.02 -0.04 1.67 1.69 3ukdA1 ARG 176 HG3 0.01 -0.11 -0.66 -0.04 1.67 0.87 3ukdA1 ARG 176 HD2 0.01 -0.06 -0.09 -0.04 3.22 3.04 3ukdA1 ARG 176 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 3ukdA1 ASP 177 H -0.00 0.14 0.12 -0.55 8.40 8.11 3ukdA1 ASP 177 HA -0.01 0.12 0.49 -0.75 4.63 4.47 3ukdA1 ASP 177 HB2 0.00 -0.02 0.11 -0.04 2.71 2.77 3ukdA1 ASP 177 HB3 0.00 -0.15 -0.06 -0.04 2.70 2.46 3ukdA1 VAL 178 H -0.02 0.19 0.21 -0.55 8.24 8.06 3ukdA1 VAL 178 HA -0.04 0.14 0.17 -0.75 4.13 3.65 3ukdA1 VAL 178 HB -0.04 0.03 0.18 -0.04 2.12 2.26 3ukdA1 VAL 178 HG13 -0.02 0.00 -0.02 -0.04 0.97 0.89 3ukdA1 VAL 178 HG23 -0.07 0.02 0.04 -0.04 0.95 0.89 3ukdA1 ASN 179 H 0.01 0.03 -0.28 -0.55 8.53 7.74 3ukdA1 ASN 179 HA 0.10 0.15 0.31 -0.75 4.76 4.56 3ukdA1 ASN 179 HB2 0.03 -0.01 -0.02 -0.04 2.88 2.83 3ukdA1 ASN 179 HB3 0.05 0.08 0.00 -0.04 2.79 2.88 3ukdA1 ASN 179 HD21 -0.00 0.07 0.00 -0.04 7.03 7.05 3ukdA1 ASN 179 HD22 0.01 -0.05 0.02 -0.04 7.74 7.67 3ukdA1 GLU 180 H 0.02 0.06 -0.17 -0.55 8.60 7.97 3ukdA1 GLU 180 HA 0.02 0.10 0.58 -0.75 4.29 4.24 3ukdA1 GLU 180 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 3ukdA1 GLU 180 HB3 0.02 0.08 -0.06 -0.04 1.99 1.98 3ukdA1 GLU 180 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 3ukdA1 GLU 180 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 3ukdA1 VAL 181 H 0.03 0.52 -0.20 -0.55 8.24 8.04 3ukdA1 VAL 181 HA 0.06 0.11 0.39 -0.75 4.13 3.93 3ukdA1 VAL 181 HB 0.00 0.07 0.02 -0.04 2.12 2.17 3ukdA1 VAL 181 HG13 0.07 -0.00 -0.16 -0.04 0.97 0.84 3ukdA1 VAL 181 HG23 0.00 0.09 -0.10 -0.04 0.95 0.91 3ukdA1 TYR 182 H 0.14 0.40 -0.15 -0.55 8.29 8.13 3ukdA1 TYR 182 HA 0.03 0.02 0.36 -0.75 4.56 4.22 3ukdA1 TYR 182 HB2 -0.03 0.05 0.10 -0.04 3.06 3.14 3ukdA1 TYR 182 HB3 -0.01 0.04 0.06 -0.04 2.98 3.03 3ukdA1 TYR 182 HD2 -0.01 -0.00 -0.03 -0.04 7.15 7.07 3ukdA1 TYR 182 HE2 -0.03 0.04 -0.10 -0.04 6.85 6.72 3ukdA1 ASN 183 H 0.01 0.42 -0.35 -0.55 8.53 8.07 3ukdA1 ASN 183 HA -0.16 0.03 0.49 -0.75 4.76 4.36 3ukdA1 ASN 183 HB2 -0.01 0.10 0.20 -0.04 2.88 3.13 3ukdA1 ASN 183 HB3 -0.01 0.12 0.18 -0.04 2.79 3.04 3ukdA1 ASN 183 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 3ukdA1 ASN 183 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 3ukdA1 ASP 184 H -0.02 0.38 -0.19 -0.55 8.40 8.02 3ukdA1 ASP 184 HA -0.02 0.04 0.23 -0.75 4.63 4.12 3ukdA1 ASP 184 HB2 0.04 0.12 0.05 -0.04 2.71 2.88 3ukdA1 ASP 184 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.61 3ukdA1 VAL 185 H -0.02 0.39 -0.18 -0.55 8.24 7.88 3ukdA1 VAL 185 HA 0.07 0.06 0.62 -0.75 4.13 4.12 3ukdA1 VAL 185 HB 0.04 0.06 0.14 -0.04 2.12 2.31 3ukdA1 VAL 185 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 3ukdA1 VAL 185 HG23 0.29 0.03 -0.05 -0.04 0.95 1.19 3ukdA1 GLU 186 H -0.46 0.72 -0.10 -0.55 8.60 8.21 3ukdA1 GLU 186 HA 0.01 0.01 0.26 -0.75 4.29 3.82 3ukdA1 GLU 186 HB2 -1.00 0.03 0.11 -0.04 2.09 1.19 3ukdA1 GLU 186 HB3 -0.27 0.09 0.18 -0.04 1.99 1.95 3ukdA1 GLU 186 HG2 0.14 -0.03 -0.09 -0.04 2.34 2.32 3ukdA1 GLU 186 HG3 0.27 -0.01 0.02 -0.04 2.34 2.59 3ukdA1 ASN 187 H -0.07 0.50 -0.16 -0.55 8.53 8.26 3ukdA1 ASN 187 HA 0.03 0.01 0.25 -0.75 4.76 4.30 3ukdA1 ASN 187 HB2 -0.02 0.07 0.14 -0.04 2.88 3.03 3ukdA1 ASN 187 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.70 3ukdA1 ASN 187 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.89 3ukdA1 ASN 187 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.61 3ukdA1 LEU 188 H 0.02 0.39 -0.37 -0.55 8.37 7.86 3ukdA1 LEU 188 HA -0.05 0.03 0.40 -0.75 4.35 3.98 3ukdA1 LEU 188 HB2 -0.02 0.02 0.11 -0.04 1.64 1.71 3ukdA1 LEU 188 HB3 0.10 0.11 0.17 -0.04 1.64 1.98 3ukdA1 LEU 188 HG -0.15 0.01 -0.36 -0.04 1.64 1.10 3ukdA1 LEU 188 HD13 -0.28 -0.01 -0.01 -0.04 0.93 0.59 3ukdA1 LEU 188 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 3ukdA1 PHE 189 H 0.19 0.52 -0.13 -0.55 8.34 8.37 3ukdA1 PHE 189 HA 0.04 0.05 0.34 -0.75 4.62 4.29 3ukdA1 PHE 189 HB2 -0.58 0.13 0.11 -0.04 3.15 2.77 3ukdA1 PHE 189 HB3 -1.21 -0.02 -0.04 -0.04 3.06 1.75 3ukdA1 PHE 189 HD2 -0.63 0.07 -0.04 -0.04 7.28 6.64 3ukdA1 PHE 189 HE2 -1.32 -0.02 -0.10 -0.04 7.38 5.90 3ukdA1 PHE 189 HZ -0.67 -0.04 -0.09 -0.04 7.32 6.48 3ukdA1 LYS 190 H 0.15 0.58 -0.15 -0.55 8.42 8.45 3ukdA1 LYS 190 HA 0.23 -0.02 0.47 -0.75 4.32 4.23 3ukdA1 LYS 190 HB2 0.12 0.08 0.15 -0.04 1.87 2.18 3ukdA1 LYS 190 HB3 0.10 -0.02 0.03 -0.04 1.79 1.86 3ukdA1 LYS 190 HG2 0.24 -0.02 0.02 -0.04 1.46 1.66 3ukdA1 LYS 190 HG3 0.46 0.03 0.01 -0.04 1.46 1.92 3ukdA1 LYS 190 HD2 0.12 -0.02 -0.10 -0.04 1.69 1.64 3ukdA1 LYS 190 HD3 0.08 -0.02 -0.02 -0.04 1.68 1.68 3ukdA1 LYS 190 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 3ukdA1 LYS 190 HE3 0.08 0.02 -0.03 -0.04 2.99 3.02 3ukdA1 SER 191 H 0.00 0.59 -0.12 -0.55 8.46 8.39 3ukdA1 SER 191 HA -0.03 -0.01 0.16 -0.75 4.49 3.86 3ukdA1 SER 191 HB2 -0.05 -0.08 0.11 -0.04 3.95 3.89 3ukdA1 SER 191 HB3 -0.03 0.04 0.15 -0.04 3.93 4.05 3ukdA1 MET 192 H -0.12 0.29 -0.52 -0.55 8.47 7.57 3ukdA1 MET 192 HA -0.22 0.07 0.51 -0.75 4.52 4.12 3ukdA1 MET 192 HB2 -0.21 0.03 0.07 -0.04 2.15 2.00 3ukdA1 MET 192 HB3 -0.38 -0.05 0.09 -0.04 2.03 1.65 3ukdA1 MET 192 HG2 -0.25 0.14 -0.01 -0.04 2.63 2.48 3ukdA1 MET 192 HG3 -0.32 -0.11 -0.07 -0.04 2.56 2.02 3ukdA1 MET 192 HE3 -0.26 -0.02 -0.07 -0.04 2.10 1.71 3ukdA1 GLY 193 H -0.13 0.54 -0.33 -0.55 8.43 7.96 3ukdA1 GLY 193 HA2 -0.07 -0.01 0.26 -0.51 4.01 3.69 3ukdA1 GLY 193 HA3 -0.22 0.09 0.57 -0.51 4.01 3.93 3ukdA1 PHE 194 H 0.03 0.46 -0.02 -0.55 8.34 8.26 3ukdA1 PHE 194 HA 0.26 0.22 0.44 -0.75 4.62 4.78 3ukdA1 PHE 194 HB2 0.02 0.06 -0.01 -0.04 3.15 3.17 3ukdA1 PHE 194 HB3 0.43 -0.03 -0.03 -0.04 3.06 3.39 3ukdA1 PHE 194 HD2 -0.09 0.00 -0.10 -0.04 7.28 7.06 3ukdA1 PHE 194 HE2 0.13 -0.03 -0.07 -0.04 7.38 7.37 3ukdA1 PHE 194 HZ 0.20 -0.03 -0.05 -0.04 7.32 7.40