============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 12 1.040 3.573 -10.973 5.338 -99.200 -91.000 TRP6 12 1.020 4.597 -11.129 7.466 -99.200 -91.000 TYR 20 0.840 -1.321 7.518 -8.817 -99.200 -91.000 TRP 26 1.040 -8.995 2.636 -9.536 -99.200 -91.000 TRP6 26 1.020 -9.246 4.413 -7.992 -99.200 -91.000 HIS 28 0.900 1.485 -0.299 -4.382 -99.200 -91.000 TRP 39 1.040 -10.778 4.878 11.381 -99.200 -91.000 TRP6 39 1.020 -10.121 7.086 10.882 -99.200 -91.000 HIS 45 0.900 6.559 9.085 2.006 -99.200 -91.000 PHE 53 1.000 -4.085 9.332 -2.401 -99.200 -91.000 HIS 60 0.900 0.143 -12.908 -3.164 -99.200 -91.000 TYR 71 0.840 -10.596 -4.136 -6.204 -99.200 -91.000 HIS 80 0.900 1.690 13.892 14.311 -99.200 -91.000 TYR 82 0.840 4.258 19.427 16.337 -99.200 -91.000 TRP 83 1.040 3.953 15.138 6.209 -99.200 -91.000 TRP6 83 1.020 6.003 14.006 6.007 -99.200 -91.000 TYR 92 0.840 6.379 14.988 14.658 -99.200 -91.000 TYR 108 0.840 -7.265 -15.274 1.248 -99.200 -91.000 TYR 128 0.840 10.133 -12.267 7.535 -99.200 -91.000 TRP 132 1.040 1.858 -5.790 -4.040 -99.200 -91.000 TRP6 132 1.020 0.448 -5.343 -2.201 -99.200 -91.000 TYR 149 0.840 14.307 -12.681 9.429 -99.200 -91.000 TYR 155 0.840 18.777 8.025 18.521 -99.200 -91.000 TYR 163 0.840 25.027 1.681 10.775 -99.200 -91.000 TRP 164 1.040 19.581 6.025 7.663 -99.200 -91.000 TRP6 164 1.020 19.023 7.271 5.735 -99.200 -91.000 HIS 193 0.900 3.936 -7.183 8.627 -99.200 -91.000 TYR 200 0.840 5.681 -12.141 12.377 -99.200 -91.000 HIS 203 0.900 7.119 -3.772 17.109 -99.200 -91.000 PHE 208 1.000 14.209 8.553 6.370 -99.200 -91.000 PHE 223 1.000 10.846 0.055 8.113 -99.200 -91.000 TYR 229 0.840 4.221 9.111 15.639 -99.200 -91.000 TRP 232 1.040 -2.014 11.800 15.683 -99.200 -91.000 TRP6 232 1.020 -1.969 10.594 13.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkaA1 VAL 1 HA 0.03 -0.06 0.11 -0.75 4.13 3.46 1lkaA1 VAL 1 HB -0.01 -0.03 -0.20 -0.04 2.12 1.84 1lkaA1 VAL 1 HG13 0.03 -0.01 -0.50 -0.04 0.97 0.44 1lkaA1 VAL 1 HG23 -0.02 -0.03 -0.31 -0.04 0.95 0.54 1lkaA1 VAL 2 H 0.04 0.45 0.02 -0.55 8.24 8.20 1lkaA1 VAL 2 HA 0.03 0.29 0.68 -0.75 4.13 4.38 1lkaA1 VAL 2 HB 0.04 -0.13 -0.08 -0.04 2.12 1.90 1lkaA1 VAL 2 HG13 0.03 0.08 -0.03 -0.04 0.97 1.01 1lkaA1 VAL 2 HG23 0.04 -0.04 -0.46 -0.04 0.95 0.45 1lkaA1 GLY 3 H 0.03 0.22 0.23 -0.55 8.43 8.36 1lkaA1 GLY 3 HA2 0.04 0.02 0.35 -0.51 4.01 3.90 1lkaA1 GLY 3 HA3 0.04 0.07 0.38 -0.51 4.01 3.99 1lkaA1 GLY 4 H 0.03 0.10 -0.21 -0.55 8.43 7.80 1lkaA1 GLY 4 HA2 0.07 0.14 0.64 -0.51 4.01 4.35 1lkaA1 GLY 4 HA3 0.03 0.01 0.09 -0.51 4.01 3.64 1lkaA1 THR 5 H 0.06 0.61 0.39 -0.55 8.28 8.78 1lkaA1 THR 5 HA 0.03 0.17 0.81 -0.75 4.39 4.65 1lkaA1 THR 5 HB 0.04 0.00 0.07 -0.04 4.32 4.38 1lkaA1 THR 5 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 1lkaA1 GLU 6 H 0.03 0.09 0.11 -0.55 8.60 8.29 1lkaA1 GLU 6 HA 0.01 0.20 0.48 -0.75 4.29 4.22 1lkaA1 GLU 6 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 1lkaA1 GLU 6 HB3 0.05 -0.06 0.10 -0.04 1.99 2.03 1lkaA1 GLU 6 HG2 0.15 0.27 -0.18 -0.04 2.34 2.53 1lkaA1 GLU 6 HG3 0.03 0.04 -0.01 -0.04 2.34 2.35 1lkaA1 ALA 7 H 0.04 0.62 0.29 -0.55 8.40 8.80 1lkaA1 ALA 7 HA 0.09 0.01 0.53 -0.75 4.34 4.21 1lkaA1 ALA 7 HB3 0.21 -0.00 -0.06 -0.04 1.41 1.51 1lkaA1 GLN 8 H -0.06 0.08 0.13 -0.55 8.47 8.08 1lkaA1 GLN 8 HA -0.04 0.12 0.58 -0.75 4.36 4.27 1lkaA1 GLN 8 HB2 -0.17 -0.05 0.06 -0.04 2.15 1.94 1lkaA1 GLN 8 HB3 -0.10 -0.01 0.09 -0.04 2.02 1.95 1lkaA1 GLN 8 HG2 -0.11 0.01 0.08 -0.04 2.40 2.34 1lkaA1 GLN 8 HG3 -0.10 0.02 0.03 -0.04 2.39 2.29 1lkaA1 GLN 8 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1lkaA1 GLN 8 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60 1lkaA1 ARG 9 H -0.17 0.14 0.11 -0.55 8.46 7.99 1lkaA1 ARG 9 HA -0.33 0.11 0.27 -0.75 4.34 3.64 1lkaA1 ARG 9 HB2 -0.22 -0.01 0.12 -0.04 1.90 1.75 1lkaA1 ARG 9 HB3 0.02 -0.01 -0.07 -0.04 1.80 1.70 1lkaA1 ARG 9 HG2 0.04 0.03 -0.11 -0.04 1.67 1.59 1lkaA1 ARG 9 HG3 -0.35 -0.01 0.00 -0.04 1.67 1.27 1lkaA1 ARG 9 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1lkaA1 ARG 9 HD3 -0.20 0.05 -0.04 -0.04 3.22 2.99 1lkaA1 ASN 10 H -0.11 0.01 -0.34 -0.55 8.53 7.55 1lkaA1 ASN 10 HA -0.05 0.31 0.91 -0.75 4.76 5.17 1lkaA1 ASN 10 HB2 -0.24 0.10 0.16 -0.04 2.88 2.87 1lkaA1 ASN 10 HB3 -0.28 -0.03 -0.08 -0.04 2.79 2.37 1lkaA1 ASN 10 HD21 -0.12 -0.02 -0.04 -0.04 7.03 6.81 1lkaA1 ASN 10 HD22 -0.19 0.02 -0.02 -0.04 7.74 7.51 1lkaA1 SER 11 H -0.25 0.47 -0.23 -0.55 8.46 7.90 1lkaA1 SER 11 HA -0.57 0.11 0.38 -0.75 4.49 3.66 1lkaA1 SER 11 HB2 -0.94 0.06 0.04 -0.04 3.95 3.07 1lkaA1 SER 11 HB3 -1.98 -0.01 -0.06 -0.04 3.93 1.84 1lkaA1 TRP 12 H -0.14 0.17 -0.28 -0.55 7.97 7.17 1lkaA1 TRP 12 HA -0.20 0.18 0.83 -0.75 4.62 4.67 1lkaA1 TRP 12 HB2 -0.11 0.05 0.17 -0.04 3.23 3.29 1lkaA1 TRP 12 HB3 -0.18 -0.04 0.10 -0.04 3.23 3.07 1lkaA1 TRP 12 HD1 -0.18 0.05 -0.08 -0.04 7.22 6.97 1lkaA1 TRP 12 HE1 -0.30 -0.02 -0.09 -0.04 10.20 9.75 1lkaA1 TRP 12 HE3 -1.09 -0.01 -0.01 -0.04 7.59 6.44 1lkaA1 TRP 12 HZ2 -0.86 -0.02 -0.10 -0.04 7.44 6.42 1lkaA1 TRP 12 HZ3 -1.30 -0.06 -0.07 -0.04 7.13 5.66 1lkaA1 TRP 12 HH2 -0.78 -0.03 -0.09 -0.04 7.19 6.26 1lkaA1 PRO 13 HA 0.11 0.25 0.29 -0.51 4.44 4.59 1lkaA1 PRO 13 HB2 0.03 -0.15 -0.36 -0.04 2.28 1.75 1lkaA1 PRO 13 HB3 -0.02 0.21 -0.15 -0.04 2.02 2.03 1lkaA1 PRO 13 HG2 0.02 -0.02 -0.14 -0.04 2.03 1.85 1lkaA1 PRO 13 HG3 -0.06 0.10 -0.09 -0.04 2.03 1.94 1lkaA1 PRO 13 HD2 -0.05 0.13 -0.08 -0.04 3.68 3.64 1lkaA1 PRO 13 HD3 -0.13 0.27 -0.50 -0.04 3.65 3.24 1lkaA1 SER 14 H 0.17 0.02 -0.41 -0.55 8.46 7.70 1lkaA1 SER 14 HA 0.11 0.34 0.83 -0.75 4.49 5.02 1lkaA1 SER 14 HB2 0.12 -0.04 0.23 -0.04 3.95 4.21 1lkaA1 SER 14 HB3 0.12 0.09 -0.32 -0.04 3.93 3.78 1lkaA1 GLN 15 H 0.21 0.33 -0.15 -0.55 8.47 8.31 1lkaA1 GLN 15 HA 0.16 0.13 0.70 -0.75 4.36 4.59 1lkaA1 GLN 15 HB2 0.14 -0.11 0.17 -0.04 2.15 2.32 1lkaA1 GLN 15 HB3 0.17 0.20 0.23 -0.04 2.02 2.58 1lkaA1 GLN 15 HG2 -0.22 -0.05 -0.04 -0.04 2.40 2.05 1lkaA1 GLN 15 HG3 0.31 0.08 -0.31 -0.04 2.39 2.42 1lkaA1 GLN 15 HE21 0.17 -0.11 0.25 -0.04 6.97 7.23 1lkaA1 GLN 15 HE22 0.39 0.46 0.29 -0.04 7.69 8.78 1lkaA1 ILE 16 H 0.19 0.48 0.40 -0.55 8.25 8.77 1lkaA1 ILE 16 HA 0.23 0.26 1.01 -0.75 4.18 4.93 1lkaA1 ILE 16 HB 0.07 0.03 -0.00 -0.04 1.89 1.95 1lkaA1 ILE 16 HG12 0.06 -0.03 -0.28 -0.04 1.49 1.20 1lkaA1 ILE 16 HG13 0.10 -0.04 -0.25 -0.04 1.21 0.99 1lkaA1 ILE 16 HG23 0.09 0.03 -0.21 -0.04 0.93 0.79 1lkaA1 ILE 16 HD13 0.06 -0.01 -0.63 -0.04 0.88 0.26 1lkaA1 SER 17 H 0.06 0.54 0.30 -0.55 8.46 8.82 1lkaA1 SER 17 HA 0.24 0.22 0.99 -0.75 4.49 5.18 1lkaA1 SER 17 HB2 -0.83 0.01 -0.00 -0.04 3.95 3.09 1lkaA1 SER 17 HB3 -0.22 -0.05 0.15 -0.04 3.93 3.76 1lkaA1 LEU 18 H -0.02 0.78 0.28 -0.55 8.37 8.87 1lkaA1 LEU 18 HA 0.02 0.20 0.89 -0.75 4.35 4.71 1lkaA1 LEU 18 HB2 -0.03 -0.01 -0.15 -0.04 1.64 1.41 1lkaA1 LEU 18 HB3 -0.06 -0.02 0.09 -0.04 1.64 1.62 1lkaA1 LEU 18 HG 0.09 0.01 -0.24 -0.04 1.64 1.46 1lkaA1 LEU 18 HD13 -0.08 0.04 -0.11 -0.04 0.93 0.74 1lkaA1 LEU 18 HD23 -0.28 -0.01 -0.17 -0.04 0.89 0.39 1lkaA1 GLN 19 H 0.12 0.72 0.34 -0.55 8.47 9.10 1lkaA1 GLN 19 HA 0.12 0.19 1.00 -0.75 4.36 4.92 1lkaA1 GLN 19 HB2 0.07 -0.04 -0.13 -0.04 2.15 2.01 1lkaA1 GLN 19 HB3 0.17 -0.03 -0.28 -0.04 2.02 1.84 1lkaA1 GLN 19 HG2 0.01 -0.04 -0.44 -0.04 2.40 1.89 1lkaA1 GLN 19 HG3 -0.03 0.09 -0.46 -0.04 2.39 1.96 1lkaA1 GLN 19 HE21 -0.10 0.04 -0.12 -0.04 6.97 6.75 1lkaA1 GLN 19 HE22 -0.13 -0.03 -0.16 -0.04 7.69 7.33 1lkaA1 TYR 20 H -0.07 0.54 0.30 -0.55 8.29 8.51 1lkaA1 TYR 20 HA 0.15 0.38 1.19 -0.75 4.56 5.53 1lkaA1 TYR 20 HB2 -0.27 0.01 0.10 -0.04 3.06 2.86 1lkaA1 TYR 20 HB3 -0.14 -0.02 -0.09 -0.04 2.98 2.70 1lkaA1 TYR 20 HD2 -0.01 0.14 -0.17 -0.04 7.15 7.07 1lkaA1 TYR 20 HE2 0.01 -0.00 -0.11 -0.04 6.85 6.71 1lkaA1 ARG 21 H -0.07 0.43 0.27 -0.55 8.46 8.53 1lkaA1 ARG 21 HA -1.03 0.16 0.63 -0.75 4.34 3.36 1lkaA1 ARG 21 HB2 -0.86 -0.01 0.09 -0.04 1.90 1.08 1lkaA1 ARG 21 HB3 -0.34 -0.08 0.18 -0.04 1.80 1.51 1lkaA1 ARG 21 HG2 -0.46 -0.04 -0.03 -0.04 1.67 1.10 1lkaA1 ARG 21 HG3 -0.48 0.04 -0.18 -0.04 1.67 1.01 1lkaA1 ARG 21 HD2 -1.20 0.22 -0.16 -0.04 3.22 2.05 1lkaA1 ARG 21 HD3 -2.71 -0.07 -0.11 -0.04 3.22 0.28 1lkaA1 SER 22 H -0.44 0.79 0.12 -0.55 8.46 8.38 1lkaA1 SER 22 HA -0.05 0.10 0.75 -0.75 4.49 4.54 1lkaA1 SER 22 HB2 -0.05 -0.03 -0.01 -0.04 3.95 3.82 1lkaA1 SER 22 HB3 -0.11 0.05 -0.15 -0.04 3.93 3.68 1lkaA1 GLY 23 H -0.11 0.17 0.02 -0.55 8.43 7.97 1lkaA1 GLY 23 HA2 -0.09 0.05 0.33 -0.51 4.01 3.78 1lkaA1 GLY 23 HA3 -0.09 0.03 0.44 -0.51 4.01 3.88 1lkaA1 SER 24 H -0.11 0.14 0.22 -0.55 8.46 8.16 1lkaA1 SER 24 HA -0.17 0.21 0.81 -0.75 4.49 4.58 1lkaA1 SER 24 HB2 -0.08 0.02 0.12 -0.04 3.95 3.97 1lkaA1 SER 24 HB3 -0.08 -0.05 0.06 -0.04 3.93 3.83 1lkaA1 SER 25 H -0.23 0.47 -0.18 -0.55 8.46 7.97 1lkaA1 SER 25 HA -0.12 0.21 0.93 -0.75 4.49 4.76 1lkaA1 SER 25 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.01 1lkaA1 SER 25 HB3 -0.07 -0.06 -0.10 -0.04 3.93 3.65 1lkaA1 TRP 26 H 0.09 0.24 0.17 -0.55 7.97 7.92 1lkaA1 TRP 26 HA -0.17 0.27 0.88 -0.75 4.62 4.84 1lkaA1 TRP 26 HB2 -0.10 -0.02 -0.01 -0.04 3.23 3.07 1lkaA1 TRP 26 HB3 -0.09 -0.00 -0.17 -0.04 3.23 2.92 1lkaA1 TRP 26 HD1 -0.12 -0.01 -0.15 -0.04 7.22 6.90 1lkaA1 TRP 26 HE1 -0.09 0.01 -0.16 -0.04 10.20 9.92 1lkaA1 TRP 26 HE3 -0.06 0.01 -0.62 -0.04 7.59 6.89 1lkaA1 TRP 26 HZ2 -0.03 -0.00 -0.15 -0.04 7.44 7.22 1lkaA1 TRP 26 HZ3 -0.00 0.08 -0.39 -0.04 7.13 6.78 1lkaA1 TRP 26 HH2 -0.01 0.01 -0.24 -0.04 7.19 6.91 1lkaA1 ALA 27 H -0.23 0.62 0.25 -0.55 8.40 8.50 1lkaA1 ALA 27 HA -0.06 0.16 0.97 -0.75 4.34 4.66 1lkaA1 ALA 27 HB3 -0.47 0.02 -0.02 -0.04 1.41 0.89 1lkaA1 HIS 28 H 0.07 0.14 0.12 -0.55 8.41 8.19 1lkaA1 HIS 28 HA -0.00 0.07 0.46 -0.75 4.63 4.41 1lkaA1 HIS 28 HB2 -0.18 -0.01 0.07 -0.04 3.26 3.10 1lkaA1 HIS 28 HB3 -0.04 -0.01 0.09 -0.04 3.20 3.21 1lkaA1 HIS 28 HD2 0.11 -0.04 -0.36 -0.04 6.97 6.64 1lkaA1 HIS 28 HE1 0.39 -0.02 -0.09 -0.04 7.75 7.99 1lkaA1 THR 29 H -0.29 0.64 0.53 -0.55 8.28 8.62 1lkaA1 THR 29 HA 0.11 0.16 1.02 -0.75 4.39 4.92 1lkaA1 THR 29 HB 0.48 0.00 -0.08 -0.04 4.32 4.68 1lkaA1 THR 29 HG23 0.25 0.03 -0.11 -0.04 1.22 1.34 1lkaA1 CYS 30 H -0.43 0.39 0.43 -0.55 8.50 8.34 1lkaA1 CYS 30 HA 0.01 0.10 0.71 -0.75 4.58 4.65 1lkaA1 CYS 30 HB2 -0.08 -0.09 -0.01 -0.04 2.97 2.75 1lkaA1 CYS 30 HB3 -0.06 0.28 0.16 -0.04 2.97 3.31 1lkaA1 GLY 31 H 0.10 0.48 0.08 -0.55 8.43 8.55 1lkaA1 GLY 31 HA2 0.29 0.25 1.06 -0.51 4.01 5.11 1lkaA1 GLY 31 HA3 0.21 -0.02 0.46 -0.51 4.01 4.15 1lkaA1 GLY 32 H 0.14 0.37 0.38 -0.55 8.43 8.78 1lkaA1 GLY 32 HA2 0.03 0.42 0.64 -0.51 4.01 4.59 1lkaA1 GLY 32 HA3 0.04 -0.05 0.25 -0.51 4.01 3.74 1lkaA1 THR 33 H 0.05 0.69 0.40 -0.55 8.28 8.87 1lkaA1 THR 33 HA 0.09 0.31 0.98 -0.75 4.39 5.01 1lkaA1 THR 33 HB 0.04 -0.05 0.16 -0.04 4.32 4.44 1lkaA1 THR 33 HG23 0.07 0.01 -0.11 -0.04 1.22 1.15 1lkaA1 LEU 34 H 0.10 0.72 0.32 -0.55 8.37 8.95 1lkaA1 LEU 34 HA 0.08 0.08 0.73 -0.75 4.35 4.50 1lkaA1 LEU 34 HB2 0.08 0.03 0.11 -0.04 1.64 1.81 1lkaA1 LEU 34 HB3 0.08 0.07 0.25 -0.04 1.64 2.00 1lkaA1 LEU 34 HG 0.07 -0.01 -0.21 -0.04 1.64 1.45 1lkaA1 LEU 34 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 1lkaA1 LEU 34 HD23 0.05 -0.01 -0.25 -0.04 0.89 0.64 1lkaA1 ILE 35 H 0.12 0.56 0.46 -0.55 8.25 8.84 1lkaA1 ILE 35 HA 0.06 0.17 1.06 -0.75 4.18 4.71 1lkaA1 ILE 35 HB 0.02 -0.01 0.07 -0.04 1.89 1.94 1lkaA1 ILE 35 HG12 0.10 -0.02 -0.14 -0.04 1.49 1.39 1lkaA1 ILE 35 HG13 0.11 0.00 -0.15 -0.04 1.21 1.12 1lkaA1 ILE 35 HG23 0.05 0.03 -0.18 -0.04 0.93 0.79 1lkaA1 ILE 35 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.65 1lkaA1 ARG 36 H 0.15 0.45 0.36 -0.55 8.46 8.88 1lkaA1 ARG 36 HA 0.08 0.23 0.60 -0.75 4.34 4.50 1lkaA1 ARG 36 HB2 0.39 -0.12 0.00 -0.04 1.90 2.13 1lkaA1 ARG 36 HB3 0.18 -0.03 0.15 -0.04 1.80 2.06 1lkaA1 ARG 36 HG2 0.04 -0.03 -0.31 -0.04 1.67 1.32 1lkaA1 ARG 36 HG3 0.07 0.04 -0.05 -0.04 1.67 1.68 1lkaA1 ARG 36 HD2 0.05 -0.04 0.06 -0.04 3.22 3.25 1lkaA1 ARG 36 HD3 0.03 0.18 0.19 -0.04 3.22 3.57 1lkaA1 GLN 37 H 0.08 0.19 0.11 -0.55 8.47 8.30 1lkaA1 GLN 37 HA 0.04 0.13 0.37 -0.75 4.36 4.15 1lkaA1 GLN 37 HB2 0.04 -0.03 0.12 -0.04 2.15 2.24 1lkaA1 GLN 37 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 1lkaA1 GLN 37 HG2 0.03 0.07 -0.04 -0.04 2.40 2.42 1lkaA1 GLN 37 HG3 0.04 -0.09 0.00 -0.04 2.39 2.30 1lkaA1 GLN 37 HE21 0.01 -0.08 0.03 -0.04 6.97 6.89 1lkaA1 GLN 37 HE22 0.01 0.66 0.13 -0.04 7.69 8.45 1lkaA1 ASN 38 H 0.11 0.01 -0.33 -0.55 8.53 7.77 1lkaA1 ASN 38 HA -0.08 0.30 0.97 -0.75 4.76 5.19 1lkaA1 ASN 38 HB2 -0.25 0.13 0.11 -0.04 2.88 2.83 1lkaA1 ASN 38 HB3 -0.08 -0.03 -0.22 -0.04 2.79 2.42 1lkaA1 ASN 38 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1lkaA1 ASN 38 HD22 -0.18 0.09 -0.04 -0.04 7.74 7.57 1lkaA1 TRP 39 H 0.18 0.36 -0.11 -0.55 7.97 7.85 1lkaA1 TRP 39 HA -0.02 0.44 1.04 -0.75 4.62 5.32 1lkaA1 TRP 39 HB2 -0.03 -0.15 0.04 -0.04 3.23 3.05 1lkaA1 TRP 39 HB3 -0.04 0.03 -0.04 -0.04 3.23 3.14 1lkaA1 TRP 39 HD1 -0.03 -0.17 -0.18 -0.04 7.22 6.80 1lkaA1 TRP 39 HE1 -0.04 0.07 -0.03 -0.04 10.20 10.15 1lkaA1 TRP 39 HE3 -0.06 -0.03 -0.27 -0.04 7.59 7.19 1lkaA1 TRP 39 HZ2 -0.06 0.18 -0.01 -0.04 7.44 7.51 1lkaA1 TRP 39 HZ3 -0.07 -0.01 -0.34 -0.04 7.13 6.66 1lkaA1 TRP 39 HH2 -0.08 0.02 -0.14 -0.04 7.19 6.96 1lkaA1 VAL 40 H 0.19 0.66 0.34 -0.55 8.24 8.88 1lkaA1 VAL 40 HA 0.11 0.21 1.10 -0.75 4.13 4.79 1lkaA1 VAL 40 HB 0.04 -0.02 0.02 -0.04 2.12 2.12 1lkaA1 VAL 40 HG13 0.04 -0.01 -0.36 -0.04 0.97 0.59 1lkaA1 VAL 40 HG23 0.04 -0.01 -0.24 -0.04 0.95 0.70 1lkaA1 MET 41 H 0.08 0.78 0.39 -0.55 8.47 9.17 1lkaA1 MET 41 HA 0.09 0.21 1.01 -0.75 4.52 5.07 1lkaA1 MET 41 HB2 0.07 -0.04 0.05 -0.04 2.15 2.19 1lkaA1 MET 41 HB3 0.05 0.02 0.21 -0.04 2.03 2.27 1lkaA1 MET 41 HG2 0.03 0.03 -0.18 -0.04 2.63 2.47 1lkaA1 MET 41 HG3 0.08 0.01 0.05 -0.04 2.56 2.66 1lkaA1 MET 41 HE3 0.03 0.00 -0.10 -0.04 2.10 1.99 1lkaA1 THR 42 H 0.02 0.63 0.36 -0.55 8.28 8.74 1lkaA1 THR 42 HA -0.04 0.41 0.83 -0.75 4.39 4.83 1lkaA1 THR 42 HB -0.04 -0.02 -0.17 -0.04 4.32 4.05 1lkaA1 THR 42 HG23 -0.12 0.03 -0.26 -0.04 1.22 0.83 1lkaA1 ALA 43 H -0.19 0.20 0.20 -0.55 8.40 8.06 1lkaA1 ALA 43 HA -0.24 0.30 0.59 -0.75 4.34 4.23 1lkaA1 ALA 43 HB3 -0.38 0.00 0.09 -0.04 1.41 1.08 1lkaA1 ALA 44 H -0.54 0.11 -0.35 -0.55 8.40 7.07 1lkaA1 ALA 44 HA -0.37 0.13 0.23 -0.75 4.34 3.57 1lkaA1 ALA 44 HB3 -1.29 0.07 0.08 -0.04 1.41 0.22 1lkaA1 HIS 45 H -0.70 0.08 -0.20 -0.55 8.41 7.04 1lkaA1 HIS 45 HA 0.12 0.08 0.27 -0.75 4.63 4.34 1lkaA1 HIS 45 HB2 0.28 0.04 0.10 -0.04 3.26 3.64 1lkaA1 HIS 45 HB3 -0.05 -0.02 0.08 -0.04 3.20 3.17 1lkaA1 HIS 45 HD2 0.06 0.01 -0.25 -0.04 6.97 6.74 1lkaA1 HIS 45 HE1 -0.00 0.10 0.15 -0.04 7.75 7.95 1lkaA1 CYS 46 H -0.48 0.24 -0.60 -0.55 8.50 7.11 1lkaA1 CYS 46 HA -0.09 0.05 0.28 -0.75 4.58 4.06 1lkaA1 CYS 46 HB2 -0.28 0.21 0.01 -0.04 2.97 2.87 1lkaA1 CYS 46 HB3 -0.19 0.01 -0.08 -0.04 2.97 2.68 1lkaA1 VAL 47 H -0.15 0.45 -0.36 -0.55 8.24 7.62 1lkaA1 VAL 47 HA -0.01 0.23 0.85 -0.75 4.13 4.44 1lkaA1 VAL 47 HB -0.12 0.02 0.07 -0.04 2.12 2.06 1lkaA1 VAL 47 HG13 -0.75 -0.02 -0.26 -0.04 0.97 -0.09 1lkaA1 VAL 47 HG23 -0.11 -0.00 -0.10 -0.04 0.95 0.69 1lkaA1 ASP 48 H 0.11 0.30 -0.34 -0.55 8.40 7.93 1lkaA1 ASP 48 HA 0.19 0.05 0.39 -0.75 4.63 4.51 1lkaA1 ASP 48 HB2 0.20 0.12 0.11 -0.04 2.71 3.09 1lkaA1 ASP 48 HB3 0.18 -0.05 -0.05 -0.04 2.70 2.74 1lkaA1 ARG 49 H 0.15 0.10 -0.17 -0.55 8.46 7.99 1lkaA1 ARG 49 HA 0.07 0.05 0.53 -0.75 4.34 4.24 1lkaA1 ARG 49 HB2 0.07 0.04 0.01 -0.04 1.90 1.97 1lkaA1 ARG 49 HB3 -0.03 -0.00 -0.10 -0.04 1.80 1.63 1lkaA1 ARG 49 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 1lkaA1 ARG 49 HG3 0.06 -0.03 -0.01 -0.04 1.67 1.65 1lkaA1 ARG 49 HD2 -0.11 0.00 -0.04 -0.04 3.22 3.03 1lkaA1 ARG 49 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1lkaA1 GLU 50 H 0.03 0.09 0.09 -0.55 8.60 8.27 1lkaA1 GLU 50 HA 0.10 0.19 0.36 -0.75 4.29 4.19 1lkaA1 GLU 50 HB2 0.01 -0.04 0.23 -0.04 2.09 2.25 1lkaA1 GLU 50 HB3 0.04 0.03 0.13 -0.04 1.99 2.15 1lkaA1 GLU 50 HG2 0.05 0.00 0.12 -0.04 2.34 2.48 1lkaA1 GLU 50 HG3 0.03 -0.04 0.08 -0.04 2.34 2.37 1lkaA1 LEU 51 H -0.08 0.49 -0.09 -0.55 8.37 8.14 1lkaA1 LEU 51 HA -0.16 0.16 0.78 -0.75 4.35 4.38 1lkaA1 LEU 51 HB2 -1.18 0.04 -0.17 -0.04 1.64 0.29 1lkaA1 LEU 51 HB3 -0.37 -0.03 0.08 -0.04 1.64 1.27 1lkaA1 LEU 51 HG -0.19 -0.06 -0.32 -0.04 1.64 1.03 1lkaA1 LEU 51 HD13 -0.51 0.01 -0.07 -0.04 0.93 0.31 1lkaA1 LEU 51 HD23 -0.18 0.02 -0.14 -0.04 0.89 0.55 1lkaA1 THR 52 H -0.18 0.12 0.20 -0.55 8.28 7.87 1lkaA1 THR 52 HA 0.01 0.17 0.72 -0.75 4.39 4.53 1lkaA1 THR 52 HB -0.10 -0.11 0.22 -0.04 4.32 4.30 1lkaA1 THR 52 HG23 0.22 0.01 -0.10 -0.04 1.22 1.31 1lkaA1 PHE 53 H 0.25 0.23 0.23 -0.55 8.34 8.48 1lkaA1 PHE 53 HA 0.32 0.37 1.23 -0.75 4.62 5.78 1lkaA1 PHE 53 HB2 0.08 -0.06 0.02 -0.04 3.15 3.15 1lkaA1 PHE 53 HB3 0.08 0.03 0.00 -0.04 3.06 3.13 1lkaA1 PHE 53 HD2 0.11 0.04 -0.16 -0.04 7.28 7.23 1lkaA1 PHE 53 HE2 0.06 0.06 -0.06 -0.04 7.38 7.40 1lkaA1 PHE 53 HZ 0.01 0.03 0.02 -0.04 7.32 7.35 1lkaA1 ARG 54 H 0.24 0.65 0.35 -0.55 8.46 9.15 1lkaA1 ARG 54 HA -0.04 0.08 0.83 -0.75 4.34 4.45 1lkaA1 ARG 54 HB2 -0.38 0.02 -0.11 -0.04 1.90 1.39 1lkaA1 ARG 54 HB3 -0.72 -0.01 -0.18 -0.04 1.80 0.85 1lkaA1 ARG 54 HG2 -0.86 -0.01 -0.19 -0.04 1.67 0.57 1lkaA1 ARG 54 HG3 -0.38 0.01 -0.44 -0.04 1.67 0.82 1lkaA1 ARG 54 HD2 -0.76 -0.02 -0.20 -0.04 3.22 2.20 1lkaA1 ARG 54 HD3 -2.86 0.00 -0.21 -0.04 3.22 0.11 1lkaA1 VAL 55 H -0.09 0.76 0.30 -0.55 8.24 8.67 1lkaA1 VAL 55 HA -0.03 0.29 0.98 -0.75 4.13 4.62 1lkaA1 VAL 55 HB -0.04 0.06 0.06 -0.04 2.12 2.15 1lkaA1 VAL 55 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.61 1lkaA1 VAL 55 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.65 1lkaA1 VAL 56 H -0.05 0.60 0.30 -0.55 8.24 8.54 1lkaA1 VAL 56 HA -0.20 0.32 1.14 -0.75 4.13 4.64 1lkaA1 VAL 56 HB -0.15 -0.09 0.13 -0.04 2.12 1.97 1lkaA1 VAL 56 HG13 -0.42 0.01 -0.15 -0.04 0.97 0.37 1lkaA1 VAL 56 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 1lkaA1 VAL 57 H -0.14 0.54 0.30 -0.55 8.24 8.39 1lkaA1 VAL 57 HA 0.04 0.24 0.98 -0.75 4.13 4.64 1lkaA1 VAL 57 HB 0.04 0.09 0.15 -0.04 2.12 2.36 1lkaA1 VAL 57 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1lkaA1 VAL 57 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 1lkaA1 GLY 58 H 0.10 0.39 0.22 -0.55 8.43 8.59 1lkaA1 GLY 58 HA2 0.12 0.17 0.27 -0.51 4.01 4.06 1lkaA1 GLY 58 HA3 0.01 0.20 0.35 -0.51 4.01 4.06 1lkaA1 GLU 59 H 0.15 0.17 -0.27 -0.55 8.60 8.11 1lkaA1 GLU 59 HA 0.05 0.02 0.59 -0.75 4.29 4.19 1lkaA1 GLU 59 HB2 -0.09 -0.01 -0.25 -0.04 2.09 1.70 1lkaA1 GLU 59 HB3 0.11 0.07 -0.11 -0.04 1.99 2.01 1lkaA1 GLU 59 HG2 -0.51 0.00 -0.19 -0.04 2.34 1.59 1lkaA1 GLU 59 HG3 -0.10 0.01 -0.49 -0.04 2.34 1.71 1lkaA1 HIS 60 H 0.21 -0.00 0.13 -0.55 8.41 8.21 1lkaA1 HIS 60 HA 0.39 0.21 0.92 -0.75 4.63 5.40 1lkaA1 HIS 60 HB2 0.11 0.11 -0.17 -0.04 3.26 3.28 1lkaA1 HIS 60 HB3 0.08 -0.06 0.08 -0.04 3.20 3.25 1lkaA1 HIS 60 HD2 0.07 -0.02 -0.10 -0.04 6.97 6.88 1lkaA1 HIS 60 HE1 0.02 0.38 -0.07 -0.04 7.75 8.04 1lkaA1 ASN 61 H 0.17 0.10 0.19 -0.55 8.53 8.44 1lkaA1 ASN 61 HA 0.11 0.45 1.05 -0.75 4.76 5.61 1lkaA1 ASN 61 HB2 0.11 0.02 -0.01 -0.04 2.88 2.96 1lkaA1 ASN 61 HB3 0.07 0.03 0.15 -0.04 2.79 3.00 1lkaA1 ASN 61 HD21 0.04 0.01 -0.10 -0.04 7.03 6.95 1lkaA1 ASN 61 HD22 0.07 0.03 -0.08 -0.04 7.74 7.72 1lkaA1 LEU 62 H -0.03 0.76 0.28 -0.55 8.37 8.83 1lkaA1 LEU 62 HA -0.21 0.04 0.26 -0.75 4.35 3.68 1lkaA1 LEU 62 HB2 -0.15 0.05 0.12 -0.04 1.64 1.62 1lkaA1 LEU 62 HB3 -0.19 -0.03 0.08 -0.04 1.64 1.45 1lkaA1 LEU 62 HG -1.13 0.07 -0.03 -0.04 1.64 0.52 1lkaA1 LEU 62 HD13 -0.48 0.04 0.01 -0.04 0.93 0.46 1lkaA1 LEU 62 HD23 -0.90 -0.03 -0.08 -0.04 0.89 -0.15 1lkaA1 ASN 63 H -0.01 0.01 -0.34 -0.55 8.53 7.65 1lkaA1 ASN 63 HA -0.01 0.20 0.74 -0.75 4.76 4.94 1lkaA1 ASN 63 HB2 0.01 -0.04 0.01 -0.04 2.88 2.83 1lkaA1 ASN 63 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 1lkaA1 ASN 63 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 1lkaA1 ASN 63 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1lkaA1 GLN 64 H 0.02 0.38 -0.13 -0.55 8.47 8.18 1lkaA1 GLN 64 HA 0.02 0.17 0.82 -0.75 4.36 4.62 1lkaA1 GLN 64 HB2 0.04 -0.09 -0.06 -0.04 2.15 2.00 1lkaA1 GLN 64 HB3 0.03 0.09 -0.11 -0.04 2.02 2.00 1lkaA1 GLN 64 HG2 0.02 0.05 -0.00 -0.04 2.40 2.43 1lkaA1 GLN 64 HG3 0.02 -0.01 -0.41 -0.04 2.39 1.96 1lkaA1 GLN 64 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.91 1lkaA1 GLN 64 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 1lkaA1 ASN 65 H 0.02 0.17 0.12 -0.55 8.53 8.30 1lkaA1 ASN 65 HA 0.04 0.05 0.62 -0.75 4.76 4.71 1lkaA1 ASN 65 HB2 0.02 0.06 0.11 -0.04 2.88 3.03 1lkaA1 ASN 65 HB3 0.02 0.03 0.18 -0.04 2.79 2.98 1lkaA1 ASN 65 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 1lkaA1 ASN 65 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1lkaA1 ASP 66 H 0.01 0.14 0.29 -0.55 8.40 8.30 1lkaA1 ASP 66 HA 0.00 0.18 0.56 -0.75 4.63 4.62 1lkaA1 ASP 66 HB2 -0.03 -0.04 0.18 -0.04 2.71 2.79 1lkaA1 ASP 66 HB3 -0.06 0.08 0.08 -0.04 2.70 2.75 1lkaA1 GLY 67 H -0.02 0.00 -0.02 -0.55 8.43 7.85 1lkaA1 GLY 67 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 1lkaA1 GLY 67 HA3 -0.05 0.16 0.44 -0.51 4.01 4.06 1lkaA1 THR 68 H -0.11 -0.10 -0.17 -0.55 8.28 7.35 1lkaA1 THR 68 HA -0.11 0.22 0.90 -0.75 4.39 4.65 1lkaA1 THR 68 HB -0.31 -0.06 0.10 -0.04 4.32 4.01 1lkaA1 THR 68 HG23 -0.81 0.02 -0.19 -0.04 1.22 0.20 1lkaA1 GLU 69 H -0.10 -0.22 0.08 -0.55 8.60 7.81 1lkaA1 GLU 69 HA -0.20 0.34 0.49 -0.75 4.29 4.17 1lkaA1 GLU 69 HB2 -0.31 -0.07 -0.00 -0.04 2.09 1.66 1lkaA1 GLU 69 HB3 -0.84 0.05 -0.11 -0.04 1.99 1.06 1lkaA1 GLU 69 HG2 -0.12 0.05 -0.04 -0.04 2.34 2.18 1lkaA1 GLU 69 HG3 -0.12 0.19 -0.09 -0.04 2.34 2.28 1lkaA1 GLN 70 H -0.29 0.59 0.28 -0.55 8.47 8.50 1lkaA1 GLN 70 HA -0.16 0.14 0.75 -0.75 4.36 4.34 1lkaA1 GLN 70 HB2 -0.09 -0.06 0.09 -0.04 2.15 2.05 1lkaA1 GLN 70 HB3 -0.07 0.00 0.01 -0.04 2.02 1.92 1lkaA1 GLN 70 HG2 -0.04 0.02 -0.02 -0.04 2.40 2.32 1lkaA1 GLN 70 HG3 -0.06 0.11 -0.35 -0.04 2.39 2.05 1lkaA1 GLN 70 HE21 0.01 0.53 0.12 -0.04 6.97 7.59 1lkaA1 GLN 70 HE22 0.00 0.04 -0.07 -0.04 7.69 7.62 1lkaA1 TYR 71 H 0.01 0.20 0.09 -0.55 8.29 8.04 1lkaA1 TYR 71 HA -0.16 0.24 0.89 -0.75 4.56 4.78 1lkaA1 TYR 71 HB2 -0.14 -0.01 0.10 -0.04 3.06 2.97 1lkaA1 TYR 71 HB3 -0.28 0.02 -0.04 -0.04 2.98 2.63 1lkaA1 TYR 71 HD2 -0.18 0.03 -0.09 -0.04 7.15 6.87 1lkaA1 TYR 71 HE2 -0.10 0.02 -0.11 -0.04 6.85 6.62 1lkaA1 VAL 72 H -0.09 0.68 0.31 -0.55 8.24 8.60 1lkaA1 VAL 72 HA -0.04 0.12 0.88 -0.75 4.13 4.33 1lkaA1 VAL 72 HB -0.05 0.02 -0.27 -0.04 2.12 1.78 1lkaA1 VAL 72 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.88 1lkaA1 VAL 72 HG23 -0.05 0.09 0.02 -0.04 0.95 0.97 1lkaA1 GLY 73 H -0.04 0.12 0.15 -0.55 8.43 8.11 1lkaA1 GLY 73 HA2 -0.04 0.11 0.55 -0.51 4.01 4.12 1lkaA1 GLY 73 HA3 0.00 0.08 0.35 -0.51 4.01 3.92 1lkaA1 VAL 74 H 0.07 0.55 0.28 -0.55 8.24 8.58 1lkaA1 VAL 74 HA -0.04 0.08 0.68 -0.75 4.13 4.09 1lkaA1 VAL 74 HB 0.15 0.03 0.12 -0.04 2.12 2.38 1lkaA1 VAL 74 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.71 1lkaA1 VAL 74 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.67 1lkaA1 GLN 75 H -0.10 0.62 0.31 -0.55 8.47 8.75 1lkaA1 GLN 75 HA -0.01 0.10 0.69 -0.75 4.36 4.38 1lkaA1 GLN 75 HB2 -0.07 -0.10 -0.12 -0.04 2.15 1.82 1lkaA1 GLN 75 HB3 -0.14 0.15 -0.23 -0.04 2.02 1.76 1lkaA1 GLN 75 HG2 -0.07 0.00 -0.26 -0.04 2.40 2.03 1lkaA1 GLN 75 HG3 -0.04 -0.05 0.01 -0.04 2.39 2.27 1lkaA1 GLN 75 HE21 -0.06 0.04 0.02 -0.04 6.97 6.93 1lkaA1 GLN 75 HE22 -0.04 -0.06 0.00 -0.04 7.69 7.55 1lkaA1 LYS 76 H -0.12 0.38 0.22 -0.55 8.42 8.34 1lkaA1 LYS 76 HA 0.00 0.16 0.64 -0.75 4.32 4.37 1lkaA1 LYS 76 HB2 -0.05 0.10 -0.15 -0.04 1.87 1.73 1lkaA1 LYS 76 HB3 -0.13 -0.07 0.01 -0.04 1.79 1.56 1lkaA1 LYS 76 HG2 0.06 -0.02 -0.28 -0.04 1.46 1.18 1lkaA1 LYS 76 HG3 0.03 0.01 0.07 -0.04 1.46 1.53 1lkaA1 LYS 76 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1lkaA1 LYS 76 HD3 0.04 0.00 -0.06 -0.04 1.68 1.62 1lkaA1 LYS 76 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 1lkaA1 LYS 76 HE3 0.10 -0.01 -0.09 -0.04 2.99 2.95 1lkaA1 ILE 77 H 0.05 0.25 0.13 -0.55 8.25 8.13 1lkaA1 ILE 77 HA 0.06 0.27 1.08 -0.75 4.18 4.84 1lkaA1 ILE 77 HB 0.07 0.01 0.10 -0.04 1.89 2.02 1lkaA1 ILE 77 HG12 -0.01 0.01 -0.19 -0.04 1.49 1.27 1lkaA1 ILE 77 HG13 0.05 -0.08 -0.36 -0.04 1.21 0.78 1lkaA1 ILE 77 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.71 1lkaA1 ILE 77 HD13 0.09 0.01 -0.08 -0.04 0.88 0.86 1lkaA1 VAL 78 H 0.17 0.76 0.26 -0.55 8.24 8.88 1lkaA1 VAL 78 HA 0.14 0.20 1.00 -0.75 4.13 4.73 1lkaA1 VAL 78 HB 0.12 -0.10 0.16 -0.04 2.12 2.26 1lkaA1 VAL 78 HG13 0.14 0.01 -0.10 -0.04 0.97 0.99 1lkaA1 VAL 78 HG23 0.17 0.02 -0.16 -0.04 0.95 0.94 1lkaA1 VAL 79 H 0.16 0.21 0.04 -0.55 8.24 8.10 1lkaA1 VAL 79 HA 0.14 0.04 0.86 -0.75 4.13 4.43 1lkaA1 VAL 79 HB 0.16 0.04 0.05 -0.04 2.12 2.32 1lkaA1 VAL 79 HG13 0.10 0.04 0.02 -0.04 0.97 1.08 1lkaA1 VAL 79 HG23 0.07 0.00 -0.10 -0.04 0.95 0.88 1lkaA1 HIS 80 H -0.02 0.46 0.37 -0.55 8.41 8.67 1lkaA1 HIS 80 HA -0.39 0.06 0.42 -0.75 4.63 3.97 1lkaA1 HIS 80 HB2 -0.75 0.09 0.23 -0.04 3.26 2.80 1lkaA1 HIS 80 HB3 -0.15 -0.02 0.22 -0.04 3.20 3.20 1lkaA1 HIS 80 HD2 -1.74 -0.01 0.00 -0.04 6.97 5.18 1lkaA1 HIS 80 HE1 -0.35 0.05 0.00 -0.04 7.75 7.41 1lkaA1 PRO 81 HA 0.07 0.15 0.35 -0.51 4.44 4.50 1lkaA1 PRO 81 HB2 -0.14 0.02 -0.01 -0.04 2.28 2.11 1lkaA1 PRO 81 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1lkaA1 PRO 81 HG2 -0.36 -0.01 0.07 -0.04 2.03 1.69 1lkaA1 PRO 81 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 1lkaA1 PRO 81 HD2 -1.40 0.00 0.23 -0.04 3.68 2.48 1lkaA1 PRO 81 HD3 0.07 0.23 0.22 -0.04 3.65 4.14 1lkaA1 TYR 82 H 0.56 0.00 -0.30 -0.55 8.29 8.01 1lkaA1 TYR 82 HA -0.12 0.23 0.84 -0.75 4.56 4.76 1lkaA1 TYR 82 HB2 -1.03 -0.08 0.02 -0.04 3.06 1.93 1lkaA1 TYR 82 HB3 -1.18 0.02 0.01 -0.04 2.98 1.78 1lkaA1 TYR 82 HD2 -0.33 0.06 -0.01 -0.04 7.15 6.83 1lkaA1 TYR 82 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 1lkaA1 TRP 83 H 0.34 0.29 -0.25 -0.55 7.97 7.81 1lkaA1 TRP 83 HA 0.10 0.08 0.36 -0.75 4.62 4.41 1lkaA1 TRP 83 HB2 0.04 0.13 0.18 -0.04 3.23 3.53 1lkaA1 TRP 83 HB3 0.05 0.15 0.07 -0.04 3.23 3.46 1lkaA1 TRP 83 HD1 0.05 0.07 -0.20 -0.04 7.22 7.10 1lkaA1 TRP 83 HE1 0.06 0.03 -0.24 -0.04 10.20 10.00 1lkaA1 TRP 83 HE3 0.06 0.24 -0.26 -0.04 7.59 7.58 1lkaA1 TRP 83 HZ2 0.10 0.02 -0.08 -0.04 7.44 7.44 1lkaA1 TRP 83 HZ3 0.03 0.06 -0.06 -0.04 7.13 7.11 1lkaA1 TRP 83 HH2 0.03 0.01 -0.02 -0.04 7.19 7.17 1lkaA1 ASN 84 H -0.80 0.27 0.04 -0.55 8.53 7.50 1lkaA1 ASN 84 HA -0.49 0.16 0.73 -0.75 4.76 4.40 1lkaA1 ASN 84 HB2 -0.22 0.18 -0.13 -0.04 2.88 2.67 1lkaA1 ASN 84 HB3 -0.33 0.03 0.09 -0.04 2.79 2.53 1lkaA1 ASN 84 HD21 -0.14 0.00 -0.09 -0.04 7.03 6.76 1lkaA1 ASN 84 HD22 -0.15 0.07 -0.06 -0.04 7.74 7.56 1lkaA1 THR 85 H -0.57 0.25 0.03 -0.55 8.28 7.45 1lkaA1 THR 85 HA -0.76 0.05 0.19 -0.75 4.39 3.12 1lkaA1 THR 85 HB 0.05 0.06 0.07 -0.04 4.32 4.46 1lkaA1 THR 85 HG23 -0.06 0.02 -0.05 -0.04 1.22 1.08 1lkaA1 ASP 86 H -0.28 0.09 -0.29 -0.55 8.40 7.37 1lkaA1 ASP 86 HA -0.13 0.18 0.65 -0.75 4.63 4.57 1lkaA1 ASP 86 HB2 -0.13 0.02 0.02 -0.04 2.71 2.58 1lkaA1 ASP 86 HB3 -0.09 0.03 0.16 -0.04 2.70 2.75 1lkaA1 ASP 87 H -0.42 0.54 -0.48 -0.55 8.40 7.49 1lkaA1 ASP 87 HA -0.16 0.09 0.62 -0.75 4.63 4.42 1lkaA1 ASP 87 HB2 -0.15 0.05 -0.23 -0.04 2.71 2.34 1lkaA1 ASP 87 HB3 -0.22 0.05 0.10 -0.04 2.70 2.59 1lkaA1 VAL 88 H -0.17 0.22 -0.02 -0.55 8.24 7.71 1lkaA1 VAL 88 HA 0.11 0.11 0.34 -0.75 4.13 3.94 1lkaA1 VAL 88 HB 0.07 0.07 0.11 -0.04 2.12 2.33 1lkaA1 VAL 88 HG13 -0.33 0.02 -0.03 -0.04 0.97 0.59 1lkaA1 VAL 88 HG23 0.22 -0.00 -0.02 -0.04 0.95 1.10 1lkaA1 ALA 89 H -0.17 0.06 -0.26 -0.55 8.40 7.47 1lkaA1 ALA 89 HA -0.19 0.11 0.33 -0.75 4.34 3.83 1lkaA1 ALA 89 HB3 -0.11 0.02 0.04 -0.04 1.41 1.31 1lkaA1 ALA 90 H -0.05 0.35 -0.42 -0.55 8.40 7.73 1lkaA1 ALA 90 HA -0.02 0.06 0.47 -0.75 4.34 4.10 1lkaA1 ALA 90 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1lkaA1 GLY 91 H 0.08 0.39 -0.30 -0.55 8.43 8.05 1lkaA1 GLY 91 HA2 0.07 0.01 0.22 -0.51 4.01 3.80 1lkaA1 GLY 91 HA3 -0.16 0.08 0.60 -0.51 4.01 4.02 1lkaA1 TYR 92 H -0.25 0.15 0.12 -0.55 8.29 7.76 1lkaA1 TYR 92 HA -0.35 0.02 0.26 -0.75 4.56 3.73 1lkaA1 TYR 92 HB2 0.20 0.28 -0.18 -0.04 3.06 3.32 1lkaA1 TYR 92 HB3 -0.15 -0.15 0.06 -0.04 2.98 2.70 1lkaA1 TYR 92 HD2 -0.39 0.04 -0.25 -0.04 7.15 6.51 1lkaA1 TYR 92 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 1lkaA1 ASP 93 H -0.03 0.08 -0.29 -0.55 8.40 7.61 1lkaA1 ASP 93 HA -0.77 0.08 0.50 -0.75 4.63 3.69 1lkaA1 ASP 93 HB2 0.13 0.14 0.01 -0.04 2.71 2.94 1lkaA1 ASP 93 HB3 -0.06 0.01 0.20 -0.04 2.70 2.80 1lkaA1 ILE 94 H -0.40 0.63 0.34 -0.55 8.25 8.27 1lkaA1 ILE 94 HA -0.22 0.33 0.85 -0.75 4.18 4.38 1lkaA1 ILE 94 HB -0.42 0.00 -0.29 -0.04 1.89 1.14 1lkaA1 ILE 94 HG12 0.18 0.01 -0.08 -0.04 1.49 1.56 1lkaA1 ILE 94 HG13 -0.04 0.17 0.17 -0.04 1.21 1.47 1lkaA1 ILE 94 HG23 -0.86 -0.01 -0.14 -0.04 0.93 -0.13 1lkaA1 ILE 94 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 1lkaA1 ALA 95 H -0.02 0.66 0.27 -0.55 8.40 8.77 1lkaA1 ALA 95 HA 0.29 0.17 0.72 -0.75 4.34 4.76 1lkaA1 ALA 95 HB3 -0.04 0.00 -0.19 -0.04 1.41 1.14 1lkaA1 LEU 96 H 0.25 0.76 0.31 -0.55 8.37 9.15 1lkaA1 LEU 96 HA 0.17 0.31 1.14 -0.75 4.35 5.22 1lkaA1 LEU 96 HB2 0.08 -0.01 0.07 -0.04 1.64 1.74 1lkaA1 LEU 96 HB3 0.29 0.02 -0.03 -0.04 1.64 1.88 1lkaA1 LEU 96 HG -0.10 -0.06 -0.17 -0.04 1.64 1.27 1lkaA1 LEU 96 HD13 -0.72 -0.02 -0.05 -0.04 0.93 0.10 1lkaA1 LEU 96 HD23 0.04 0.02 -0.07 -0.04 0.89 0.83 1lkaA1 LEU 97 H 0.22 0.68 0.33 -0.55 8.37 9.06 1lkaA1 LEU 97 HA 0.04 0.32 1.18 -0.75 4.35 5.13 1lkaA1 LEU 97 HB2 -0.00 -0.11 0.06 -0.04 1.64 1.54 1lkaA1 LEU 97 HB3 -0.04 0.04 -0.05 -0.04 1.64 1.55 1lkaA1 LEU 97 HG 0.01 0.04 -0.22 -0.04 1.64 1.43 1lkaA1 LEU 97 HD13 -0.09 -0.01 -0.20 -0.04 0.93 0.59 1lkaA1 LEU 97 HD23 -0.08 0.02 -0.32 -0.04 0.89 0.47 1lkaA1 ARG 98 H -0.30 0.62 0.30 -0.55 8.46 8.52 1lkaA1 ARG 98 HA -1.28 0.27 1.03 -0.75 4.34 3.61 1lkaA1 ARG 98 HB2 -1.79 -0.01 0.08 -0.04 1.90 0.13 1lkaA1 ARG 98 HB3 -0.55 -0.11 0.14 -0.04 1.80 1.23 1lkaA1 ARG 98 HG2 -0.53 0.12 -0.09 -0.04 1.67 1.13 1lkaA1 ARG 98 HG3 -1.31 0.07 0.14 -0.04 1.67 0.53 1lkaA1 ARG 98 HD2 -0.27 -0.00 -0.01 -0.04 3.22 2.89 1lkaA1 ARG 98 HD3 -0.43 0.04 -0.01 -0.04 3.22 2.78 1lkaA1 LEU 99 H -0.42 0.58 0.22 -0.55 8.37 8.21 1lkaA1 LEU 99 HA -0.14 0.11 0.72 -0.75 4.35 4.29 1lkaA1 LEU 99 HB2 -0.14 0.12 0.12 -0.04 1.64 1.70 1lkaA1 LEU 99 HB3 -0.09 -0.06 0.08 -0.04 1.64 1.52 1lkaA1 LEU 99 HG -0.13 0.01 -0.35 -0.04 1.64 1.13 1lkaA1 LEU 99 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.78 1lkaA1 LEU 99 HD23 -0.07 -0.02 -0.28 -0.04 0.89 0.48 1lkaA1 ALA 100 H -0.08 0.54 0.22 -0.55 8.40 8.54 1lkaA1 ALA 100 HA -0.09 0.10 0.40 -0.75 4.34 4.00 1lkaA1 ALA 100 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.34 1lkaA1 GLN 101 H -0.07 0.11 -0.09 -0.55 8.47 7.88 1lkaA1 GLN 101 HA -0.04 0.19 0.69 -0.75 4.36 4.44 1lkaA1 GLN 101 HB2 -0.03 -0.06 -0.05 -0.04 2.15 1.96 1lkaA1 GLN 101 HB3 -0.02 0.07 -0.03 -0.04 2.02 1.99 1lkaA1 GLN 101 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.33 1lkaA1 GLN 101 HG3 -0.02 0.14 -0.01 -0.04 2.39 2.45 1lkaA1 GLN 101 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.80 1lkaA1 GLN 101 HE22 -0.02 0.10 -0.11 -0.04 7.69 7.62 1lkaA1 SER 102 H -0.03 0.15 0.05 -0.55 8.46 8.08 1lkaA1 SER 102 HA -0.03 0.22 0.57 -0.75 4.49 4.49 1lkaA1 SER 102 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 1lkaA1 SER 102 HB3 0.00 0.03 -0.07 -0.04 3.93 3.85 1lkaA1 VAL 103 H -0.01 0.52 0.19 -0.55 8.24 8.39 1lkaA1 VAL 103 HA -0.01 0.02 0.37 -0.75 4.13 3.76 1lkaA1 VAL 103 HB -0.01 0.01 0.02 -0.04 2.12 2.10 1lkaA1 VAL 103 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 1lkaA1 VAL 103 HG23 0.01 0.04 -0.13 -0.04 0.95 0.83 1lkaA1 THR 104 H -0.00 0.11 0.13 -0.55 8.28 7.97 1lkaA1 THR 104 HA 0.01 0.08 0.70 -0.75 4.39 4.42 1lkaA1 THR 104 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1lkaA1 THR 104 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 1lkaA1 LEU 105 H 0.01 0.09 0.16 -0.55 8.37 8.09 1lkaA1 LEU 105 HA 0.02 0.22 0.73 -0.75 4.35 4.57 1lkaA1 LEU 105 HB2 0.01 -0.07 0.06 -0.04 1.64 1.59 1lkaA1 LEU 105 HB3 0.01 0.14 0.14 -0.04 1.64 1.89 1lkaA1 LEU 105 HG 0.02 -0.02 0.02 -0.04 1.64 1.62 1lkaA1 LEU 105 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1lkaA1 LEU 105 HD23 0.03 -0.02 -0.30 -0.04 0.89 0.56 1lkaA1 ASN 106 H 0.01 0.70 0.40 -0.55 8.53 9.09 1lkaA1 ASN 106 HA -0.02 0.10 0.53 -0.75 4.76 4.62 1lkaA1 ASN 106 HB2 0.02 -0.10 0.16 -0.04 2.88 2.92 1lkaA1 ASN 106 HB3 0.02 0.21 -0.15 -0.04 2.79 2.84 1lkaA1 ASN 106 HD21 0.09 0.09 -0.09 -0.04 7.03 7.08 1lkaA1 ASN 106 HD22 0.05 0.03 -0.18 -0.04 7.74 7.60 1lkaA1 SER 107 H -0.16 0.17 0.14 -0.55 8.46 8.06 1lkaA1 SER 107 HA -0.18 0.14 0.33 -0.75 4.49 4.03 1lkaA1 SER 107 HB2 -0.33 0.04 0.14 -0.04 3.95 3.76 1lkaA1 SER 107 HB3 -0.24 -0.01 0.12 -0.04 3.93 3.76 1lkaA1 TYR 108 H -0.07 0.01 -0.35 -0.55 8.29 7.33 1lkaA1 TYR 108 HA -0.01 0.23 0.80 -0.75 4.56 4.83 1lkaA1 TYR 108 HB2 -0.00 0.04 -0.03 -0.04 3.06 3.03 1lkaA1 TYR 108 HB3 0.01 0.02 0.07 -0.04 2.98 3.05 1lkaA1 TYR 108 HD2 -0.03 0.14 -0.08 -0.04 7.15 7.14 1lkaA1 TYR 108 HE2 -0.05 -0.04 -0.12 -0.04 6.85 6.60 1lkaA1 VAL 109 H 0.03 0.24 -0.25 -0.55 8.24 7.71 1lkaA1 VAL 109 HA 0.08 0.40 1.01 -0.75 4.13 4.87 1lkaA1 VAL 109 HB 0.05 -0.14 0.27 -0.04 2.12 2.26 1lkaA1 VAL 109 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 1lkaA1 VAL 109 HG23 0.07 -0.04 -0.21 -0.04 0.95 0.73 1lkaA1 GLN 110 H 0.06 0.55 -0.09 -0.55 8.47 8.45 1lkaA1 GLN 110 HA 0.03 0.11 0.81 -0.75 4.36 4.56 1lkaA1 GLN 110 HB2 0.03 -0.07 -0.25 -0.04 2.15 1.82 1lkaA1 GLN 110 HB3 0.03 0.04 -0.06 -0.04 2.02 1.99 1lkaA1 GLN 110 HG2 -0.02 0.08 -0.46 -0.04 2.40 1.96 1lkaA1 GLN 110 HG3 -0.02 -0.01 -0.13 -0.04 2.39 2.18 1lkaA1 GLN 110 HE21 -0.01 -0.10 -0.08 -0.04 6.97 6.74 1lkaA1 GLN 110 HE22 -0.02 0.41 -0.02 -0.04 7.69 8.01 1lkaA1 LEU 111 H 0.04 0.08 0.03 -0.55 8.37 7.97 1lkaA1 LEU 111 HA 0.06 0.18 0.37 -0.75 4.35 4.21 1lkaA1 LEU 111 HB2 0.04 -0.04 -0.05 -0.04 1.64 1.56 1lkaA1 LEU 111 HB3 0.05 0.18 -0.08 -0.04 1.64 1.75 1lkaA1 LEU 111 HG 0.04 -0.06 -0.05 -0.04 1.64 1.52 1lkaA1 LEU 111 HD13 0.04 0.03 -0.05 -0.04 0.93 0.90 1lkaA1 LEU 111 HD23 0.06 -0.03 -0.53 -0.04 0.89 0.35 1lkaA1 GLY 112 H 0.08 0.80 0.40 -0.55 8.43 9.15 1lkaA1 GLY 112 HA2 0.12 0.00 0.58 -0.51 4.01 4.20 1lkaA1 GLY 112 HA3 0.10 -0.02 0.32 -0.51 4.01 3.90 1lkaA1 VAL 113 H 0.11 0.12 0.18 -0.55 8.24 8.10 1lkaA1 VAL 113 HA 0.04 0.15 0.84 -0.75 4.13 4.41 1lkaA1 VAL 113 HB 0.10 0.09 0.22 -0.04 2.12 2.48 1lkaA1 VAL 113 HG13 0.04 0.01 -0.08 -0.04 0.97 0.89 1lkaA1 VAL 113 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 1lkaA1 LEU 114 H 0.01 0.16 0.15 -0.55 8.37 8.14 1lkaA1 LEU 114 HA -0.03 0.18 0.84 -0.75 4.35 4.59 1lkaA1 LEU 114 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1lkaA1 LEU 114 HB3 -0.02 0.04 0.05 -0.04 1.64 1.66 1lkaA1 LEU 114 HG 0.01 0.05 -0.04 -0.04 1.64 1.61 1lkaA1 LEU 114 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1lkaA1 LEU 114 HD23 0.02 -0.00 -0.25 -0.04 0.89 0.62 1lkaA1 PRO 115 HA -0.10 0.09 0.49 -0.51 4.44 4.41 1lkaA1 PRO 115 HB2 -0.17 0.14 -0.12 -0.04 2.28 2.09 1lkaA1 PRO 115 HB3 -0.50 0.01 0.02 -0.04 2.02 1.51 1lkaA1 PRO 115 HG2 -0.26 -0.09 -0.00 -0.04 2.03 1.63 1lkaA1 PRO 115 HG3 -0.98 0.01 -0.11 -0.04 2.03 0.91 1lkaA1 PRO 115 HD2 -0.10 0.03 0.08 -0.04 3.68 3.65 1lkaA1 PRO 115 HD3 -0.18 0.37 0.12 -0.04 3.65 3.91 1lkaA1 ARG 116 H -0.02 0.08 0.11 -0.55 8.46 8.08 1lkaA1 ARG 116 HA -0.01 0.06 0.48 -0.75 4.34 4.11 1lkaA1 ARG 116 HB2 -0.00 -0.04 0.07 -0.04 1.90 1.88 1lkaA1 ARG 116 HB3 -0.00 0.07 0.02 -0.04 1.80 1.85 1lkaA1 ARG 116 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 1lkaA1 ARG 116 HG3 -0.00 0.03 0.04 -0.04 1.67 1.70 1lkaA1 ARG 116 HD2 0.01 0.04 0.02 -0.04 3.22 3.24 1lkaA1 ARG 116 HD3 -0.00 0.04 0.04 -0.04 3.22 3.27 1lkaA1 ALA 117 H -0.01 0.09 0.17 -0.55 8.40 8.10 1lkaA1 ALA 117 HA -0.01 0.09 0.47 -0.75 4.34 4.13 1lkaA1 ALA 117 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 1lkaA1 GLY 118 H -0.03 0.60 0.31 -0.55 8.43 8.77 1lkaA1 GLY 118 HA2 -0.03 0.01 0.28 -0.51 4.01 3.75 1lkaA1 GLY 118 HA3 -0.02 0.05 0.38 -0.51 4.01 3.92 1lkaA1 THR 119 H -0.00 0.40 -0.28 -0.55 8.28 7.85 1lkaA1 THR 119 HA 0.02 0.02 0.29 -0.75 4.39 3.96 1lkaA1 THR 119 HB 0.03 -0.04 0.04 -0.04 4.32 4.31 1lkaA1 THR 119 HG23 0.13 -0.03 -0.24 -0.04 1.22 1.04 1lkaA1 ILE 120 H 0.02 0.20 0.18 -0.55 8.25 8.10 1lkaA1 ILE 120 HA 0.03 0.16 0.91 -0.75 4.18 4.53 1lkaA1 ILE 120 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 1lkaA1 ILE 120 HG12 -0.01 0.22 -0.13 -0.04 1.49 1.53 1lkaA1 ILE 120 HG13 -0.02 -0.06 0.01 -0.04 1.21 1.10 1lkaA1 ILE 120 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 1lkaA1 ILE 120 HD13 -0.02 0.03 -0.06 -0.04 0.88 0.78 1lkaA1 LEU 121 H 0.00 0.13 0.08 -0.55 8.37 8.04 1lkaA1 LEU 121 HA -0.03 0.06 0.56 -0.75 4.35 4.18 1lkaA1 LEU 121 HB2 -0.08 -0.04 0.06 -0.04 1.64 1.54 1lkaA1 LEU 121 HB3 -0.11 0.09 0.01 -0.04 1.64 1.58 1lkaA1 LEU 121 HG -0.13 -0.03 -0.08 -0.04 1.64 1.36 1lkaA1 LEU 121 HD13 -0.46 0.01 -0.08 -0.04 0.93 0.35 1lkaA1 LEU 121 HD23 -0.25 0.02 -0.08 -0.04 0.89 0.54 1lkaA1 ALA 122 H -0.03 0.10 0.17 -0.55 8.40 8.09 1lkaA1 ALA 122 HA -0.02 0.02 0.49 -0.75 4.34 4.07 1lkaA1 ALA 122 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1lkaA1 ASN 123 H -0.02 0.06 0.17 -0.55 8.53 8.19 1lkaA1 ASN 123 HA -0.03 -0.04 0.36 -0.75 4.76 4.29 1lkaA1 ASN 123 HB2 -0.03 -0.07 0.19 -0.04 2.88 2.93 1lkaA1 ASN 123 HB3 -0.03 0.06 0.07 -0.04 2.79 2.85 1lkaA1 ASN 123 HD21 -0.03 0.05 -0.01 -0.04 7.03 7.00 1lkaA1 ASN 123 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.60 1lkaA1 ASN 124 H -0.05 0.46 0.15 -0.55 8.53 8.55 1lkaA1 ASN 124 HA -0.06 0.13 0.31 -0.75 4.76 4.38 1lkaA1 ASN 124 HB2 -0.03 -0.10 -0.23 -0.04 2.88 2.47 1lkaA1 ASN 124 HB3 -0.04 0.10 0.16 -0.04 2.79 2.96 1lkaA1 ASN 124 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.98 1lkaA1 ASN 124 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 1lkaA1 SER 125 H -0.08 0.15 -0.13 -0.55 8.46 7.86 1lkaA1 SER 125 HA -0.08 0.13 0.49 -0.75 4.49 4.28 1lkaA1 SER 125 HB2 -0.11 -0.11 0.07 -0.04 3.95 3.76 1lkaA1 SER 125 HB3 -0.12 0.07 -0.01 -0.04 3.93 3.83 1lkaA1 PRO 126 HA -0.36 0.01 0.44 -0.51 4.44 4.01 1lkaA1 PRO 126 HB2 0.04 0.01 -0.00 -0.04 2.28 2.29 1lkaA1 PRO 126 HB3 -0.12 0.05 0.10 -0.04 2.02 2.01 1lkaA1 PRO 126 HG2 -0.00 -0.01 0.19 -0.04 2.03 2.16 1lkaA1 PRO 126 HG3 0.01 0.03 0.12 -0.04 2.03 2.16 1lkaA1 PRO 126 HD2 -0.06 0.06 0.27 -0.04 3.68 3.91 1lkaA1 PRO 126 HD3 -0.06 0.24 0.29 -0.04 3.65 4.07 1lkaA1 CYS 127 H -0.38 0.21 0.10 -0.55 8.50 7.88 1lkaA1 CYS 127 HA 0.10 0.17 1.00 -0.75 4.58 5.10 1lkaA1 CYS 127 HB2 -0.16 0.19 -0.06 -0.04 2.97 2.90 1lkaA1 CYS 127 HB3 -0.09 -0.00 -0.11 -0.04 2.97 2.72 1lkaA1 TYR 128 H 0.19 0.70 0.37 -0.55 8.29 9.00 1lkaA1 TYR 128 HA 0.08 0.28 1.19 -0.75 4.56 5.36 1lkaA1 TYR 128 HB2 -0.29 -0.04 0.06 -0.04 3.06 2.75 1lkaA1 TYR 128 HB3 -0.27 0.07 -0.13 -0.04 2.98 2.61 1lkaA1 TYR 128 HD2 0.28 -0.01 -0.27 -0.04 7.15 7.11 1lkaA1 TYR 128 HE2 0.14 -0.00 -0.14 -0.04 6.85 6.81 1lkaA1 ILE 129 H 0.06 0.51 0.31 -0.55 8.25 8.58 1lkaA1 ILE 129 HA -0.09 0.21 0.98 -0.75 4.18 4.53 1lkaA1 ILE 129 HB 0.16 -0.06 -0.01 -0.04 1.89 1.94 1lkaA1 ILE 129 HG12 0.03 0.14 -0.14 -0.04 1.49 1.48 1lkaA1 ILE 129 HG13 0.19 0.13 0.05 -0.04 1.21 1.53 1lkaA1 ILE 129 HG23 0.06 0.01 -0.17 -0.04 0.93 0.78 1lkaA1 ILE 129 HD13 0.15 -0.04 -0.12 -0.04 0.88 0.84 1lkaA1 THR 130 H -0.16 0.44 0.29 -0.55 8.28 8.31 1lkaA1 THR 130 HA -0.24 0.39 1.18 -0.75 4.39 4.96 1lkaA1 THR 130 HB -0.39 0.02 0.14 -0.04 4.32 4.04 1lkaA1 THR 130 HG23 -1.35 -0.03 -0.16 -0.04 1.22 -0.37 1lkaA1 GLY 131 H -0.30 0.58 0.36 -0.55 8.43 8.53 1lkaA1 GLY 131 HA2 -0.22 0.04 0.32 -0.51 4.01 3.64 1lkaA1 GLY 131 HA3 -0.03 0.07 0.73 -0.51 4.01 4.26 1lkaA1 TRP 132 H 0.30 0.21 0.10 -0.55 7.97 8.04 1lkaA1 TRP 132 HA -0.09 0.23 0.85 -0.75 4.62 4.86 1lkaA1 TRP 132 HB2 -0.71 0.00 0.02 -0.04 3.23 2.50 1lkaA1 TRP 132 HB3 -0.31 0.12 0.12 -0.04 3.23 3.11 1lkaA1 TRP 132 HD1 -0.13 0.08 -0.60 -0.04 7.22 6.52 1lkaA1 TRP 132 HE1 -0.14 0.35 -0.11 -0.04 10.20 10.26 1lkaA1 TRP 132 HE3 0.06 0.02 -0.01 -0.04 7.59 7.62 1lkaA1 TRP 132 HZ2 0.02 0.07 -0.51 -0.04 7.44 6.97 1lkaA1 TRP 132 HZ3 0.11 0.19 -0.35 -0.04 7.13 7.04 1lkaA1 TRP 132 HH2 0.07 0.09 -0.24 -0.04 7.19 7.07 1lkaA1 GLY 133 H 0.12 -0.03 -0.40 -0.55 8.43 7.58 1lkaA1 GLY 133 HA2 0.18 0.03 0.22 -0.51 4.01 3.93 1lkaA1 GLY 133 HA3 0.13 -0.08 -0.09 -0.51 4.01 3.46 1lkaA1 LEU 134 H 0.10 0.45 0.01 -0.55 8.37 8.39 1lkaA1 LEU 134 HA 0.07 0.23 -0.10 -0.75 4.35 3.80 1lkaA1 LEU 134 HB2 0.06 -0.14 -0.15 -0.04 1.64 1.37 1lkaA1 LEU 134 HB3 0.06 -0.04 -0.14 -0.04 1.64 1.47 1lkaA1 LEU 134 HG 0.09 0.14 0.03 -0.04 1.64 1.86 1lkaA1 LEU 134 HD13 0.06 -0.05 -0.02 -0.04 0.93 0.87 1lkaA1 LEU 134 HD23 0.09 0.02 -0.29 -0.04 0.89 0.66 1lkaA1 THR 135 H 0.05 0.33 0.18 -0.55 8.28 8.29 1lkaA1 THR 135 HA 0.04 0.54 0.41 -0.75 4.39 4.63 1lkaA1 THR 135 HB 0.03 -0.09 0.17 -0.04 4.32 4.39 1lkaA1 THR 135 HG23 0.03 0.05 -0.03 -0.04 1.22 1.24 1lkaA1 ARG 136 H 0.04 0.17 -0.12 -0.55 8.46 7.99 1lkaA1 ARG 136 HA 0.03 0.14 0.57 -0.75 4.34 4.32 1lkaA1 ARG 136 HB2 0.03 -0.11 -0.06 -0.04 1.90 1.71 1lkaA1 ARG 136 HB3 0.03 0.13 -0.03 -0.04 1.80 1.89 1lkaA1 ARG 136 HG2 0.03 0.05 -0.26 -0.04 1.67 1.44 1lkaA1 ARG 136 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 1lkaA1 ARG 136 HD2 0.02 -0.03 0.14 -0.04 3.22 3.31 1lkaA1 ARG 136 HD3 0.02 0.02 0.06 -0.04 3.22 3.28 1lkaA1 THR 137 H 0.03 0.15 0.07 -0.55 8.28 7.97 1lkaA1 THR 137 HA 0.04 -0.04 0.49 -0.75 4.39 4.12 1lkaA1 THR 137 HB 0.02 0.11 0.13 -0.04 4.32 4.54 1lkaA1 THR 137 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 1lkaA1 ASN 138 H 0.04 0.06 0.17 -0.55 8.53 8.25 1lkaA1 ASN 138 HA 0.04 0.01 0.31 -0.75 4.76 4.37 1lkaA1 ASN 138 HB2 0.02 0.15 -0.22 -0.04 2.88 2.80 1lkaA1 ASN 138 HB3 0.03 0.01 0.20 -0.04 2.79 2.99 1lkaA1 ASN 138 HD21 0.02 0.04 -0.06 -0.04 7.03 6.99 1lkaA1 ASN 138 HD22 0.02 0.04 -0.17 -0.04 7.74 7.60 1lkaA1 GLY 139 H 0.04 0.23 -0.29 -0.55 8.43 7.86 1lkaA1 GLY 139 HA2 0.03 0.18 0.57 -0.51 4.01 4.28 1lkaA1 GLY 139 HA3 0.04 -0.10 0.26 -0.51 4.01 3.69 1lkaA1 GLN 140 H 0.04 0.13 0.16 -0.55 8.47 8.26 1lkaA1 GLN 140 HA 0.06 0.22 0.97 -0.75 4.36 4.86 1lkaA1 GLN 140 HB2 0.04 0.04 0.08 -0.04 2.15 2.27 1lkaA1 GLN 140 HB3 0.04 0.01 -0.06 -0.04 2.02 1.97 1lkaA1 GLN 140 HG2 0.04 -0.12 0.05 -0.04 2.40 2.32 1lkaA1 GLN 140 HG3 0.04 0.18 -0.18 -0.04 2.39 2.39 1lkaA1 GLN 140 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1lkaA1 GLN 140 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 1lkaA1 LEU 141 H 0.07 0.10 0.09 -0.55 8.37 8.08 1lkaA1 LEU 141 HA 0.09 0.09 0.19 -0.75 4.35 3.97 1lkaA1 LEU 141 HB2 0.06 -0.10 0.01 -0.04 1.64 1.56 1lkaA1 LEU 141 HB3 0.06 0.30 0.08 -0.04 1.64 2.04 1lkaA1 LEU 141 HG 0.11 -0.12 0.05 -0.04 1.64 1.65 1lkaA1 LEU 141 HD13 0.14 0.01 -0.01 -0.04 0.93 1.04 1lkaA1 LEU 141 HD23 0.19 -0.00 -0.08 -0.04 0.89 0.96 1lkaA1 ALA 142 H 0.10 0.54 0.03 -0.55 8.40 8.52 1lkaA1 ALA 142 HA 0.06 -0.02 0.54 -0.75 4.34 4.17 1lkaA1 ALA 142 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 1lkaA1 GLN 143 H 0.06 0.08 0.16 -0.55 8.47 8.23 1lkaA1 GLN 143 HA 0.07 0.10 0.64 -0.75 4.36 4.41 1lkaA1 GLN 143 HB2 0.04 -0.00 0.14 -0.04 2.15 2.29 1lkaA1 GLN 143 HB3 0.04 -0.09 0.04 -0.04 2.02 1.96 1lkaA1 GLN 143 HG2 0.03 0.07 -0.09 -0.04 2.40 2.38 1lkaA1 GLN 143 HG3 0.04 0.04 0.03 -0.04 2.39 2.46 1lkaA1 GLN 143 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 1lkaA1 GLN 143 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 1lkaA1 THR 144 H 0.05 0.05 0.08 -0.55 8.28 7.91 1lkaA1 THR 144 HA 0.05 0.38 1.17 -0.75 4.39 5.24 1lkaA1 THR 144 HB -0.31 0.08 0.05 -0.04 4.32 4.10 1lkaA1 THR 144 HG23 0.01 -0.04 -0.10 -0.04 1.22 1.05 1lkaA1 LEU 145 H -0.38 0.37 0.23 -0.55 8.37 8.04 1lkaA1 LEU 145 HA -1.22 0.05 0.31 -0.75 4.35 2.73 1lkaA1 LEU 145 HB2 -0.70 0.08 0.13 -0.04 1.64 1.11 1lkaA1 LEU 145 HB3 -0.19 -0.05 0.12 -0.04 1.64 1.47 1lkaA1 LEU 145 HG -0.35 0.05 -0.19 -0.04 1.64 1.10 1lkaA1 LEU 145 HD13 -1.38 -0.01 -0.08 -0.04 0.93 -0.58 1lkaA1 LEU 145 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.80 1lkaA1 GLN 146 H -0.39 0.53 0.36 -0.55 8.47 8.43 1lkaA1 GLN 146 HA -0.07 0.16 0.95 -0.75 4.36 4.65 1lkaA1 GLN 146 HB2 -0.09 0.08 0.03 -0.04 2.15 2.13 1lkaA1 GLN 146 HB3 -0.03 -0.09 -0.04 -0.04 2.02 1.82 1lkaA1 GLN 146 HG2 -0.10 0.18 -0.03 -0.04 2.40 2.41 1lkaA1 GLN 146 HG3 -0.03 0.09 -0.04 -0.04 2.39 2.37 1lkaA1 GLN 146 HE21 -0.00 -0.13 -0.15 -0.04 6.97 6.64 1lkaA1 GLN 146 HE22 -0.05 0.29 -0.25 -0.04 7.69 7.63 1lkaA1 GLN 147 H -0.00 0.59 0.36 -0.55 8.47 8.88 1lkaA1 GLN 147 HA -0.10 0.42 1.01 -0.75 4.36 4.94 1lkaA1 GLN 147 HB2 -0.09 -0.00 0.02 -0.04 2.15 2.04 1lkaA1 GLN 147 HB3 -0.02 -0.04 -0.12 -0.04 2.02 1.81 1lkaA1 GLN 147 HG2 0.06 0.14 -0.06 -0.04 2.40 2.49 1lkaA1 GLN 147 HG3 0.11 -0.05 -0.21 -0.04 2.39 2.20 1lkaA1 GLN 147 HE21 -0.24 -0.02 -0.07 -0.04 6.97 6.60 1lkaA1 GLN 147 HE22 -0.15 -0.01 -0.12 -0.04 7.69 7.37 1lkaA1 ALA 148 H 0.13 0.51 0.29 -0.55 8.40 8.78 1lkaA1 ALA 148 HA 0.17 0.19 0.88 -0.75 4.34 4.84 1lkaA1 ALA 148 HB3 0.08 0.01 -0.19 -0.04 1.41 1.27 1lkaA1 TYR 149 H 0.21 0.20 0.12 -0.55 8.29 8.27 1lkaA1 TYR 149 HA -0.48 0.21 0.71 -0.75 4.56 4.25 1lkaA1 TYR 149 HB2 -0.08 -0.02 0.13 -0.04 3.06 3.05 1lkaA1 TYR 149 HB3 -0.09 -0.01 0.20 -0.04 2.98 3.05 1lkaA1 TYR 149 HD2 -0.81 0.03 -0.04 -0.04 7.15 6.30 1lkaA1 TYR 149 HE2 -0.15 -0.01 -0.09 -0.04 6.85 6.56 1lkaA1 LEU 150 H -0.18 0.65 0.29 -0.55 8.37 8.59 1lkaA1 LEU 150 HA -0.07 0.17 0.87 -0.75 4.35 4.56 1lkaA1 LEU 150 HB2 -0.03 -0.02 -0.05 -0.04 1.64 1.50 1lkaA1 LEU 150 HB3 0.03 -0.04 -0.35 -0.04 1.64 1.23 1lkaA1 LEU 150 HG 0.05 0.06 -0.35 -0.04 1.64 1.36 1lkaA1 LEU 150 HD13 0.18 0.00 -0.17 -0.04 0.93 0.90 1lkaA1 LEU 150 HD23 0.05 0.04 -0.36 -0.04 0.89 0.58 1lkaA1 PRO 151 HA -0.22 0.27 0.50 -0.51 4.44 4.47 1lkaA1 PRO 151 HB2 -0.11 0.04 -0.08 -0.04 2.28 2.10 1lkaA1 PRO 151 HB3 -0.22 0.05 -0.06 -0.04 2.02 1.74 1lkaA1 PRO 151 HG2 -0.06 0.02 0.08 -0.04 2.03 2.03 1lkaA1 PRO 151 HG3 -0.10 0.06 0.04 -0.04 2.03 1.99 1lkaA1 PRO 151 HD2 -0.08 0.02 0.24 -0.04 3.68 3.82 1lkaA1 PRO 151 HD3 -0.23 0.19 0.01 -0.04 3.65 3.57 1lkaA1 THR 152 H -0.11 0.55 0.22 -0.55 8.28 8.39 1lkaA1 THR 152 HA -0.04 0.21 0.62 -0.75 4.39 4.43 1lkaA1 THR 152 HB -0.04 0.05 0.05 -0.04 4.32 4.33 1lkaA1 THR 152 HG23 -0.13 0.05 -0.02 -0.04 1.22 1.08 1lkaA1 VAL 153 H 0.01 0.73 0.20 -0.55 8.24 8.63 1lkaA1 VAL 153 HA -0.04 0.04 0.82 -0.75 4.13 4.21 1lkaA1 VAL 153 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 1lkaA1 VAL 153 HG13 -0.17 0.01 -0.11 -0.04 0.97 0.66 1lkaA1 VAL 153 HG23 0.09 0.02 -0.16 -0.04 0.95 0.85 1lkaA1 ASP 154 H -0.05 0.06 0.12 -0.55 8.40 7.99 1lkaA1 ASP 154 HA 0.02 0.20 0.33 -0.75 4.63 4.42 1lkaA1 ASP 154 HB2 0.02 0.04 0.19 -0.04 2.71 2.93 1lkaA1 ASP 154 HB3 -0.01 0.03 0.15 -0.04 2.70 2.82 1lkaA1 TYR 155 H 0.14 0.21 0.18 -0.55 8.29 8.26 1lkaA1 TYR 155 HA -0.01 0.14 0.39 -0.75 4.56 4.33 1lkaA1 TYR 155 HB2 -0.01 0.10 0.12 -0.04 3.06 3.23 1lkaA1 TYR 155 HB3 -0.01 -0.06 0.11 -0.04 2.98 2.97 1lkaA1 TYR 155 HD2 -0.00 0.01 -0.24 -0.04 7.15 6.88 1lkaA1 TYR 155 HE2 0.01 0.10 -0.17 -0.04 6.85 6.74 1lkaA1 ALA 156 H 0.06 0.07 -0.12 -0.55 8.40 7.86 1lkaA1 ALA 156 HA -0.15 0.13 0.34 -0.75 4.34 3.91 1lkaA1 ALA 156 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1lkaA1 ILE 157 H -0.12 0.02 -0.35 -0.55 8.25 7.25 1lkaA1 ILE 157 HA -0.22 0.10 0.56 -0.75 4.18 3.86 1lkaA1 ILE 157 HB -0.24 -0.02 0.04 -0.04 1.89 1.63 1lkaA1 ILE 157 HG12 -0.14 0.05 -0.02 -0.04 1.49 1.34 1lkaA1 ILE 157 HG13 -0.11 -0.11 -0.03 -0.04 1.21 0.92 1lkaA1 ILE 157 HG23 -0.75 0.02 -0.12 -0.04 0.93 0.04 1lkaA1 ILE 157 HD13 -0.09 -0.00 0.02 -0.04 0.88 0.76 1lkaA1 CYS 158 H -0.17 0.71 -0.05 -0.55 8.50 8.44 1lkaA1 CYS 158 HA -0.08 0.01 0.34 -0.75 4.58 4.10 1lkaA1 CYS 158 HB2 -0.00 0.16 -0.04 -0.04 2.97 3.05 1lkaA1 CYS 158 HB3 -0.01 0.00 -0.04 -0.04 2.97 2.89 1lkaA1 SER 159 H -0.30 0.61 -0.28 -0.55 8.46 7.94 1lkaA1 SER 159 HA -0.00 0.22 0.62 -0.75 4.49 4.58 1lkaA1 SER 159 HB2 -0.27 0.03 0.05 -0.04 3.95 3.73 1lkaA1 SER 159 HB3 -0.70 -0.07 -0.04 -0.04 3.93 3.08 1lkaA1 SER 160 H -0.07 0.41 -0.51 -0.55 8.46 7.75 1lkaA1 SER 160 HA -0.02 0.07 0.50 -0.75 4.49 4.29 1lkaA1 SER 160 HB2 0.02 -0.13 0.16 -0.04 3.95 3.96 1lkaA1 SER 160 HB3 -0.06 0.18 0.19 -0.04 3.93 4.21 1lkaA1 SER 161 H 0.03 0.13 0.16 -0.55 8.46 8.23 1lkaA1 SER 161 HA 0.03 0.08 0.23 -0.75 4.49 4.08 1lkaA1 SER 161 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1lkaA1 SER 161 HB3 0.01 -0.00 0.14 -0.04 3.93 4.04 1lkaA1 SER 162 H 0.07 -0.01 -0.17 -0.55 8.46 7.81 1lkaA1 SER 162 HA -0.06 0.14 0.52 -0.75 4.49 4.34 1lkaA1 SER 162 HB2 -0.11 0.04 0.10 -0.04 3.95 3.94 1lkaA1 SER 162 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.87 1lkaA1 TYR 163 H 0.22 0.09 -0.46 -0.55 8.29 7.58 1lkaA1 TYR 163 HA -0.16 0.48 0.92 -0.75 4.56 5.05 1lkaA1 TYR 163 HB2 0.02 0.07 0.20 -0.04 3.06 3.30 1lkaA1 TYR 163 HB3 0.08 -0.04 0.27 -0.04 2.98 3.24 1lkaA1 TYR 163 HD2 0.01 -0.07 -0.09 -0.04 7.15 6.96 1lkaA1 TYR 163 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.73 1lkaA1 TRP 164 H 0.39 0.57 0.30 -0.55 7.97 8.68 1lkaA1 TRP 164 HA 0.07 0.17 0.82 -0.75 4.62 4.93 1lkaA1 TRP 164 HB2 0.09 0.19 0.10 -0.04 3.23 3.57 1lkaA1 TRP 164 HB3 0.12 -0.19 0.03 -0.04 3.23 3.15 1lkaA1 TRP 164 HD1 0.11 -0.04 -0.04 -0.04 7.22 7.20 1lkaA1 TRP 164 HE1 0.02 0.37 -0.19 -0.04 10.20 10.37 1lkaA1 TRP 164 HE3 0.14 -0.05 0.01 -0.04 7.59 7.65 1lkaA1 TRP 164 HZ2 0.07 0.02 -0.18 -0.04 7.44 7.31 1lkaA1 TRP 164 HZ3 0.10 -0.06 -0.06 -0.04 7.13 7.07 1lkaA1 TRP 164 HH2 0.24 -0.02 -0.52 -0.04 7.19 6.85 1lkaA1 GLY 165 H 0.16 0.38 -0.24 -0.55 8.43 8.18 1lkaA1 GLY 165 HA2 0.06 0.17 -0.01 -0.51 4.01 3.72 1lkaA1 GLY 165 HA3 0.09 -0.06 0.29 -0.51 4.01 3.82 1lkaA1 SER 166 H 0.08 0.08 0.18 -0.55 8.46 8.24 1lkaA1 SER 166 HA 0.07 0.14 0.33 -0.75 4.49 4.28 1lkaA1 SER 166 HB2 0.05 0.00 0.11 -0.04 3.95 4.07 1lkaA1 SER 166 HB3 0.04 -0.04 0.12 -0.04 3.93 4.01 1lkaA1 THR 167 H 0.17 0.33 -0.23 -0.55 8.28 8.00 1lkaA1 THR 167 HA 0.04 -0.04 0.32 -0.75 4.39 3.97 1lkaA1 THR 167 HB 0.40 0.17 0.06 -0.04 4.32 4.90 1lkaA1 THR 167 HG23 -0.04 -0.05 -0.11 -0.04 1.22 0.98 1lkaA1 VAL 168 H 0.17 0.27 -0.33 -0.55 8.24 7.80 1lkaA1 VAL 168 HA 0.06 0.02 0.59 -0.75 4.13 4.05 1lkaA1 VAL 168 HB 0.12 0.00 -0.13 -0.04 2.12 2.07 1lkaA1 VAL 168 HG13 0.11 -0.04 -0.28 -0.04 0.97 0.72 1lkaA1 VAL 168 HG23 -0.20 -0.02 -0.13 -0.04 0.95 0.55 1lkaA1 LYS 169 H 0.08 0.10 0.15 -0.55 8.42 8.19 1lkaA1 LYS 169 HA 0.17 0.25 0.84 -0.75 4.32 4.82 1lkaA1 LYS 169 HB2 -0.01 -0.12 -0.01 -0.04 1.87 1.68 1lkaA1 LYS 169 HB3 -0.03 -0.11 0.12 -0.04 1.79 1.73 1lkaA1 LYS 169 HG2 0.03 0.22 -0.15 -0.04 1.46 1.52 1lkaA1 LYS 169 HG3 -0.03 0.06 -0.07 -0.04 1.46 1.38 1lkaA1 LYS 169 HD2 0.01 -0.14 0.01 -0.04 1.69 1.53 1lkaA1 LYS 169 HD3 0.08 0.15 -0.18 -0.04 1.68 1.68 1lkaA1 LYS 169 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.86 1lkaA1 LYS 169 HE3 0.02 -0.10 -0.03 -0.04 2.99 2.84 1lkaA1 ASN 170 H -0.17 0.21 0.15 -0.55 8.53 8.19 1lkaA1 ASN 170 HA -0.17 0.12 0.50 -0.75 4.76 4.46 1lkaA1 ASN 170 HB2 -0.33 0.01 0.16 -0.04 2.88 2.68 1lkaA1 ASN 170 HB3 -0.21 0.04 0.06 -0.04 2.79 2.63 1lkaA1 ASN 170 HD21 -0.68 -0.03 0.01 -0.04 7.03 6.29 1lkaA1 ASN 170 HD22 -0.63 0.03 0.04 -0.04 7.74 7.15 1lkaA1 SER 171 H -0.08 0.05 -0.35 -0.55 8.46 7.54 1lkaA1 SER 171 HA -0.09 0.14 0.66 -0.75 4.49 4.44 1lkaA1 SER 171 HB2 -0.09 -0.05 0.20 -0.04 3.95 3.97 1lkaA1 SER 171 HB3 -0.17 0.03 0.09 -0.04 3.93 3.85 1lkaA1 MET 172 H 0.01 0.42 -0.41 -0.55 8.47 7.94 1lkaA1 MET 172 HA 0.04 0.07 1.04 -0.75 4.52 4.91 1lkaA1 MET 172 HB2 0.01 0.10 0.07 -0.04 2.15 2.29 1lkaA1 MET 172 HB3 -0.05 0.04 0.05 -0.04 2.03 2.02 1lkaA1 MET 172 HG2 0.01 -0.01 -0.12 -0.04 2.63 2.47 1lkaA1 MET 172 HG3 0.01 -0.14 -0.33 -0.04 2.56 2.05 1lkaA1 MET 172 HE3 0.09 0.05 -0.07 -0.04 2.10 2.13 1lkaA1 VAL 173 H 0.07 0.67 0.24 -0.55 8.24 8.67 1lkaA1 VAL 173 HA 0.04 0.17 0.91 -0.75 4.13 4.50 1lkaA1 VAL 173 HB 0.05 -0.07 -0.05 -0.04 2.12 2.00 1lkaA1 VAL 173 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 1lkaA1 VAL 173 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 1lkaA1 CYS 174 H 0.05 0.21 0.14 -0.55 8.50 8.35 1lkaA1 CYS 174 HA 0.08 0.30 1.00 -0.75 4.58 5.21 1lkaA1 CYS 174 HB2 0.07 0.15 0.14 -0.04 2.97 3.30 1lkaA1 CYS 174 HB3 0.15 0.02 -0.07 -0.04 2.97 3.03 1lkaA1 ALA 175 H 0.24 0.71 0.18 -0.55 8.40 8.98 1lkaA1 ALA 175 HA 0.05 0.16 0.64 -0.75 4.34 4.44 1lkaA1 ALA 175 HB3 0.03 0.02 -0.33 -0.04 1.41 1.10 1lkaA1 GLY 176 H 0.03 0.79 0.09 -0.55 8.43 8.79 1lkaA1 GLY 176 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1lkaA1 GLY 176 HA3 0.07 0.06 0.79 -0.51 4.01 4.42 1lkaA1 GLY 177 H 0.07 0.22 0.24 -0.55 8.43 8.42 1lkaA1 GLY 177 HA2 0.05 0.18 0.11 -0.51 4.01 3.84 1lkaA1 GLY 177 HA3 0.09 0.16 0.58 -0.51 4.01 4.34 1lkaA1 ASP 178 H 0.03 0.13 -0.03 -0.55 8.40 7.98 1lkaA1 ASP 178 HA 0.01 0.21 0.43 -0.75 4.63 4.53 1lkaA1 ASP 178 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 1lkaA1 ASP 178 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 1lkaA1 GLY 179 H 0.01 0.06 -0.53 -0.55 8.43 7.43 1lkaA1 GLY 179 HA2 -0.01 -0.03 -0.35 -0.51 4.01 3.11 1lkaA1 GLY 179 HA3 -0.01 0.14 0.27 -0.51 4.01 3.90 1lkaA1 VAL 180 H 0.02 -0.14 -0.31 -0.55 8.24 7.26 1lkaA1 VAL 180 HA 0.02 0.24 0.84 -0.75 4.13 4.47 1lkaA1 VAL 180 HB 0.03 -0.07 -0.01 -0.04 2.12 2.02 1lkaA1 VAL 180 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 1lkaA1 VAL 180 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 1lkaA1 ARG 181 H 0.03 -0.09 0.10 -0.55 8.46 7.95 1lkaA1 ARG 181 HA 0.04 0.45 0.84 -0.75 4.34 4.92 1lkaA1 ARG 181 HB2 0.05 -0.10 -0.01 -0.04 1.90 1.80 1lkaA1 ARG 181 HB3 0.06 0.13 0.02 -0.04 1.80 1.97 1lkaA1 ARG 181 HG2 0.05 0.17 -0.04 -0.04 1.67 1.82 1lkaA1 ARG 181 HG3 0.04 -0.20 -0.04 -0.04 1.67 1.43 1lkaA1 ARG 181 HD2 0.09 -0.04 0.06 -0.04 3.22 3.29 1lkaA1 ARG 181 HD3 0.08 0.07 0.08 -0.04 3.22 3.41 1lkaA1 SER 182 H 0.05 0.65 0.21 -0.55 8.46 8.82 1lkaA1 SER 182 HA 0.07 -0.00 0.55 -0.75 4.49 4.35 1lkaA1 SER 182 HB2 0.05 0.06 0.04 -0.04 3.95 4.06 1lkaA1 SER 182 HB3 0.05 -0.06 -0.45 -0.04 3.93 3.43 1lkaA1 GLY 183 H 0.03 0.07 0.11 -0.55 8.43 8.10 1lkaA1 GLY 183 HA2 0.04 0.20 0.61 -0.51 4.01 4.34 1lkaA1 GLY 183 HA3 -0.00 -0.00 0.24 -0.51 4.01 3.73 1lkaA1 CYS 184 H 0.05 0.25 0.06 -0.55 8.50 8.31 1lkaA1 CYS 184 HA 0.05 0.07 0.43 -0.75 4.58 4.38 1lkaA1 CYS 184 HB2 0.05 0.06 -0.60 -0.04 2.97 2.44 1lkaA1 CYS 184 HB3 0.06 0.24 -0.22 -0.04 2.97 3.01 1lkaA1 GLN 185 H 0.07 0.13 0.08 -0.55 8.47 8.21 1lkaA1 GLN 185 HA 0.11 0.00 0.40 -0.75 4.36 4.12 1lkaA1 GLN 185 HB2 0.09 -0.02 0.13 -0.04 2.15 2.31 1lkaA1 GLN 185 HB3 0.11 0.11 0.02 -0.04 2.02 2.22 1lkaA1 GLN 185 HG2 0.07 0.08 0.04 -0.04 2.40 2.55 1lkaA1 GLN 185 HG3 0.09 0.01 0.04 -0.04 2.39 2.49 1lkaA1 GLN 185 HE21 0.07 0.05 -0.08 -0.04 6.97 6.96 1lkaA1 GLN 185 HE22 0.07 0.05 -0.05 -0.04 7.69 7.72 1lkaA1 GLY 186 H 0.15 0.12 0.25 -0.55 8.43 8.41 1lkaA1 GLY 186 HA2 0.21 0.36 0.35 -0.51 4.01 4.42 1lkaA1 GLY 186 HA3 0.24 0.16 0.74 -0.51 4.01 4.64 1lkaA1 ASP 187 H 0.13 0.44 -0.07 -0.55 8.40 8.35 1lkaA1 ASP 187 HA 0.17 0.10 0.81 -0.75 4.63 4.96 1lkaA1 ASP 187 HB2 0.06 0.01 0.06 -0.04 2.71 2.79 1lkaA1 ASP 187 HB3 0.06 0.04 0.03 -0.04 2.70 2.78 1lkaA1 SER 188 H 0.11 -0.05 0.05 -0.55 8.46 8.02 1lkaA1 SER 188 HA 0.04 0.05 0.32 -0.75 4.49 4.14 1lkaA1 SER 188 HB2 0.09 0.01 0.09 -0.04 3.95 4.11 1lkaA1 SER 188 HB3 -0.07 0.05 0.04 -0.04 3.93 3.91 1lkaA1 GLY 189 H -0.04 0.72 0.31 -0.55 8.43 8.87 1lkaA1 GLY 189 HA2 -0.10 -0.10 0.42 -0.51 4.01 3.73 1lkaA1 GLY 189 HA3 -0.08 0.21 0.61 -0.51 4.01 4.24 1lkaA1 GLY 190 H 0.04 0.48 -0.38 -0.55 8.43 8.03 1lkaA1 GLY 190 HA2 0.04 0.08 0.57 -0.51 4.01 4.19 1lkaA1 GLY 190 HA3 0.05 0.15 0.40 -0.51 4.01 4.09 1lkaA1 PRO 191 HA -0.13 0.33 0.52 -0.51 4.44 4.65 1lkaA1 PRO 191 HB2 -1.04 -0.03 -0.18 -0.04 2.28 1.00 1lkaA1 PRO 191 HB3 -0.22 0.03 0.03 -0.04 2.02 1.81 1lkaA1 PRO 191 HG2 -0.30 -0.05 0.13 -0.04 2.03 1.76 1lkaA1 PRO 191 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 1lkaA1 PRO 191 HD2 -0.03 0.16 0.30 -0.04 3.68 4.07 1lkaA1 PRO 191 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 1lkaA1 LEU 192 H -0.24 0.38 0.23 -0.55 8.37 8.20 1lkaA1 LEU 192 HA -0.33 0.24 0.83 -0.75 4.35 4.33 1lkaA1 LEU 192 HB2 -1.33 0.01 -0.09 -0.04 1.64 0.19 1lkaA1 LEU 192 HB3 -0.52 -0.17 0.12 -0.04 1.64 1.02 1lkaA1 LEU 192 HG -0.30 0.03 -0.33 -0.04 1.64 1.00 1lkaA1 LEU 192 HD13 -0.43 0.05 -0.29 -0.04 0.93 0.21 1lkaA1 LEU 192 HD23 -0.70 -0.01 -0.24 -0.04 0.89 -0.10 1lkaA1 HIS 193 H -0.16 0.71 0.24 -0.55 8.41 8.65 1lkaA1 HIS 193 HA 0.11 0.22 0.95 -0.75 4.63 5.16 1lkaA1 HIS 193 HB2 -0.18 -0.06 0.14 -0.04 3.26 3.13 1lkaA1 HIS 193 HB3 0.18 0.00 -0.04 -0.04 3.20 3.30 1lkaA1 HIS 193 HD2 -0.96 0.11 -0.12 -0.04 6.97 5.96 1lkaA1 HIS 193 HE1 0.08 -0.03 -0.05 -0.04 7.75 7.70 1lkaA1 CYS 194 H 0.35 0.66 0.40 -0.55 8.50 9.37 1lkaA1 CYS 194 HA 0.22 0.22 1.16 -0.75 4.58 5.42 1lkaA1 CYS 194 HB2 -0.33 -0.06 0.01 -0.04 2.97 2.55 1lkaA1 CYS 194 HB3 -0.16 0.15 -0.04 -0.04 2.97 2.88 1lkaA1 LEU 195 H 0.05 0.30 0.15 -0.55 8.37 8.33 1lkaA1 LEU 195 HA -0.26 0.13 0.31 -0.75 4.35 3.78 1lkaA1 LEU 195 HB2 -0.38 0.01 0.02 -0.04 1.64 1.25 1lkaA1 LEU 195 HB3 -0.11 0.02 0.12 -0.04 1.64 1.63 1lkaA1 LEU 195 HG -0.18 -0.12 -0.21 -0.04 1.64 1.09 1lkaA1 LEU 195 HD13 -0.75 0.03 -0.40 -0.04 0.93 -0.23 1lkaA1 LEU 195 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 1lkaA1 VAL 196 H -0.02 0.82 0.28 -0.55 8.24 8.77 1lkaA1 VAL 196 HA -0.02 0.12 0.80 -0.75 4.13 4.28 1lkaA1 VAL 196 HB 0.10 0.06 0.10 -0.04 2.12 2.34 1lkaA1 VAL 196 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 1lkaA1 VAL 196 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 1lkaA1 ASN 197 H -0.01 0.17 0.09 -0.55 8.53 8.23 1lkaA1 ASN 197 HA -0.01 0.03 0.34 -0.75 4.76 4.36 1lkaA1 ASN 197 HB2 0.01 0.15 -0.25 -0.04 2.88 2.75 1lkaA1 ASN 197 HB3 -0.00 0.03 0.22 -0.04 2.79 3.00 1lkaA1 ASN 197 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 1lkaA1 ASN 197 HD22 0.01 0.04 -0.09 -0.04 7.74 7.66 1lkaA1 GLY 198 H -0.04 0.02 -0.33 -0.55 8.43 7.53 1lkaA1 GLY 198 HA2 -0.06 -0.02 0.22 -0.51 4.01 3.64 1lkaA1 GLY 198 HA3 -0.03 0.11 0.39 -0.51 4.01 3.97 1lkaA1 GLN 199 H -0.04 0.45 -0.34 -0.55 8.47 7.99 1lkaA1 GLN 199 HA -0.01 0.13 0.88 -0.75 4.36 4.60 1lkaA1 GLN 199 HB2 0.01 0.00 -0.10 -0.04 2.15 2.02 1lkaA1 GLN 199 HB3 0.02 0.07 0.03 -0.04 2.02 2.11 1lkaA1 GLN 199 HG2 0.09 0.23 -0.20 -0.04 2.40 2.47 1lkaA1 GLN 199 HG3 0.05 -0.04 0.02 -0.04 2.39 2.39 1lkaA1 GLN 199 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 1lkaA1 GLN 199 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 1lkaA1 TYR 200 H 0.18 0.15 0.11 -0.55 8.29 8.18 1lkaA1 TYR 200 HA 0.17 0.12 0.42 -0.75 4.56 4.51 1lkaA1 TYR 200 HB2 0.17 0.02 0.07 -0.04 3.06 3.27 1lkaA1 TYR 200 HB3 0.31 -0.00 -0.16 -0.04 2.98 3.09 1lkaA1 TYR 200 HD2 0.18 -0.01 -0.26 -0.04 7.15 7.01 1lkaA1 TYR 200 HE2 0.22 0.02 -0.11 -0.04 6.85 6.94 1lkaA1 ALA 201 H 0.34 0.49 0.37 -0.55 8.40 9.05 1lkaA1 ALA 201 HA 0.17 0.25 0.89 -0.75 4.34 4.89 1lkaA1 ALA 201 HB3 0.07 -0.00 -0.19 -0.04 1.41 1.25 1lkaA1 VAL 202 H 0.07 0.82 0.28 -0.55 8.24 8.86 1lkaA1 VAL 202 HA 0.02 0.16 0.85 -0.75 4.13 4.41 1lkaA1 VAL 202 HB 0.02 0.04 0.14 -0.04 2.12 2.27 1lkaA1 VAL 202 HG13 -0.08 -0.03 -0.05 -0.04 0.97 0.76 1lkaA1 VAL 202 HG23 0.08 -0.00 -0.03 -0.04 0.95 0.96 1lkaA1 HIS 203 H 0.14 0.47 0.38 -0.55 8.41 8.86 1lkaA1 HIS 203 HA -0.01 0.10 0.73 -0.75 4.63 4.69 1lkaA1 HIS 203 HB2 -0.09 0.06 0.02 -0.04 3.26 3.21 1lkaA1 HIS 203 HB3 -0.06 -0.06 0.00 -0.04 3.20 3.04 1lkaA1 HIS 203 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.84 1lkaA1 HIS 203 HE1 0.03 0.05 -0.08 -0.04 7.75 7.69 1lkaA1 GLY 204 H -0.09 0.25 0.16 -0.55 8.43 8.20 1lkaA1 GLY 204 HA2 0.03 0.40 0.96 -0.51 4.01 4.89 1lkaA1 GLY 204 HA3 -0.14 -0.02 0.20 -0.51 4.01 3.53 1lkaA1 VAL 205 H 0.11 0.41 0.17 -0.55 8.24 8.38 1lkaA1 VAL 205 HA 0.05 0.39 0.65 -0.75 4.13 4.47 1lkaA1 VAL 205 HB -0.01 -0.10 0.17 -0.04 2.12 2.15 1lkaA1 VAL 205 HG13 -0.05 0.08 -0.22 -0.04 0.97 0.74 1lkaA1 VAL 205 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1lkaA1 THR 206 H 0.14 0.72 0.02 -0.55 8.28 8.61 1lkaA1 THR 206 HA -0.28 0.03 0.42 -0.75 4.39 3.80 1lkaA1 THR 206 HB 0.01 -0.07 0.03 -0.04 4.32 4.26 1lkaA1 THR 206 HG23 -0.23 -0.02 -0.27 -0.04 1.22 0.67 1lkaA1 SER 207 H -0.37 0.64 0.55 -0.55 8.46 8.73 1lkaA1 SER 207 HA 0.13 0.09 1.11 -0.75 4.49 5.07 1lkaA1 SER 207 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.92 1lkaA1 SER 207 HB3 -0.19 0.08 0.01 -0.04 3.93 3.80 1lkaA1 PHE 208 H -0.53 0.50 0.36 -0.55 8.34 8.11 1lkaA1 PHE 208 HA -0.08 0.07 0.50 -0.75 4.62 4.37 1lkaA1 PHE 208 HB2 -0.08 0.09 0.12 -0.04 3.15 3.24 1lkaA1 PHE 208 HB3 -0.12 0.08 -0.11 -0.04 3.06 2.88 1lkaA1 PHE 208 HD2 -0.25 0.02 -0.31 -0.04 7.28 6.70 1lkaA1 PHE 208 HE2 -1.21 0.04 -0.16 -0.04 7.38 6.01 1lkaA1 PHE 208 HZ -0.54 0.08 -0.21 -0.04 7.32 6.61 1lkaA1 VAL 209 H 0.21 0.20 0.14 -0.55 8.24 8.24 1lkaA1 VAL 209 HA 0.24 0.23 0.81 -0.75 4.13 4.65 1lkaA1 VAL 209 HB 0.15 0.16 0.21 -0.04 2.12 2.60 1lkaA1 VAL 209 HG13 0.02 0.02 -0.19 -0.04 0.97 0.77 1lkaA1 VAL 209 HG23 0.10 -0.02 -0.17 -0.04 0.95 0.82 1lkaA1 SER 210 H 0.30 0.30 0.14 -0.55 8.46 8.66 1lkaA1 SER 210 HA 0.43 0.07 0.51 -0.75 4.49 4.74 1lkaA1 SER 210 HB2 -0.17 0.12 0.09 -0.04 3.95 3.94 1lkaA1 SER 210 HB3 0.02 0.28 0.12 -0.04 3.93 4.31 1lkaA1 ARG 211 H 0.12 0.18 0.18 -0.55 8.46 8.38 1lkaA1 ARG 211 HA 0.07 0.07 0.34 -0.75 4.34 4.07 1lkaA1 ARG 211 HB2 0.03 0.00 0.09 -0.04 1.90 1.98 1lkaA1 ARG 211 HB3 0.03 0.00 0.07 -0.04 1.80 1.86 1lkaA1 ARG 211 HG2 0.06 0.01 0.04 -0.04 1.67 1.74 1lkaA1 ARG 211 HG3 0.08 0.00 0.10 -0.04 1.67 1.81 1lkaA1 ARG 211 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1lkaA1 ARG 211 HD3 0.01 -0.00 0.02 -0.04 3.22 3.22 1lkaA1 LEU 212 H -0.00 0.03 -0.30 -0.55 8.37 7.55 1lkaA1 LEU 212 HA -0.00 0.12 0.54 -0.75 4.35 4.25 1lkaA1 LEU 212 HB2 -0.06 -0.00 -0.02 -0.04 1.64 1.52 1lkaA1 LEU 212 HB3 -0.04 0.02 -0.00 -0.04 1.64 1.58 1lkaA1 LEU 212 HG -0.03 -0.07 -0.04 -0.04 1.64 1.46 1lkaA1 LEU 212 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.82 1lkaA1 LEU 212 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 1lkaA1 GLY 213 H 0.03 0.42 -0.43 -0.55 8.43 7.91 1lkaA1 GLY 213 HA2 0.03 -0.04 0.18 -0.51 4.01 3.66 1lkaA1 GLY 213 HA3 0.01 0.16 0.48 -0.51 4.01 4.15 1lkaA1 CYS 214 H 0.04 0.04 0.05 -0.55 8.50 8.09 1lkaA1 CYS 214 HA 0.07 0.07 0.56 -0.75 4.58 4.52 1lkaA1 CYS 214 HB2 0.04 -0.11 0.03 -0.04 2.97 2.89 1lkaA1 CYS 214 HB3 0.05 0.31 -0.06 -0.04 2.97 3.22 1lkaA1 ASN 215 H 0.03 0.06 -0.17 -0.55 8.53 7.90 1lkaA1 ASN 215 HA 0.03 0.13 0.48 -0.75 4.76 4.64 1lkaA1 ASN 215 HB2 0.02 -0.10 -0.68 -0.04 2.88 2.08 1lkaA1 ASN 215 HB3 0.03 0.01 -0.45 -0.04 2.79 2.35 1lkaA1 ASN 215 HD21 0.01 -0.06 0.05 -0.04 7.03 7.00 1lkaA1 ASN 215 HD22 0.01 0.33 -0.02 -0.04 7.74 8.02 1lkaA1 VAL 216 H 0.00 0.41 -0.09 -0.55 8.24 8.02 1lkaA1 VAL 216 HA -0.04 0.16 0.72 -0.75 4.13 4.22 1lkaA1 VAL 216 HB -0.07 0.04 -0.06 -0.04 2.12 1.99 1lkaA1 VAL 216 HG13 -0.12 0.04 -0.18 -0.04 0.97 0.67 1lkaA1 VAL 216 HG23 -0.03 -0.05 -0.50 -0.04 0.95 0.33 1lkaA1 THR 217 H -0.06 0.17 0.02 -0.55 8.28 7.86 1lkaA1 THR 217 HA -0.06 0.14 0.26 -0.75 4.39 3.97 1lkaA1 THR 217 HB -0.09 0.01 0.05 -0.04 4.32 4.25 1lkaA1 THR 217 HG23 -0.08 0.01 -0.03 -0.04 1.22 1.09 1lkaA1 ARG 218 H -0.14 0.49 0.31 -0.55 8.46 8.57 1lkaA1 ARG 218 HA -0.48 -0.05 0.33 -0.75 4.34 3.39 1lkaA1 ARG 218 HB2 -0.42 0.19 -0.01 -0.04 1.90 1.62 1lkaA1 ARG 218 HB3 -1.04 0.06 0.16 -0.04 1.80 0.94 1lkaA1 ARG 218 HG2 -0.64 -0.03 0.01 -0.04 1.67 0.97 1lkaA1 ARG 218 HG3 -0.28 -0.07 -0.17 -0.04 1.67 1.10 1lkaA1 ARG 218 HD2 -0.27 0.04 -0.06 -0.04 3.22 2.89 1lkaA1 ARG 218 HD3 -0.58 -0.04 -0.10 -0.04 3.22 2.45 1lkaA1 LYS 219 H -0.14 0.40 -0.37 -0.55 8.42 7.76 1lkaA1 LYS 219 HA -0.57 0.20 0.76 -0.75 4.32 3.96 1lkaA1 LYS 219 HB2 -0.19 -0.05 0.05 -0.04 1.87 1.64 1lkaA1 LYS 219 HB3 -0.40 -0.10 0.08 -0.04 1.79 1.33 1lkaA1 LYS 219 HG2 -0.43 0.12 -0.53 -0.04 1.46 0.59 1lkaA1 LYS 219 HG3 -0.41 -0.15 -0.11 -0.04 1.46 0.76 1lkaA1 LYS 219 HD2 -1.78 -0.18 -0.04 -0.04 1.69 -0.34 1lkaA1 LYS 219 HD3 -1.29 0.17 -0.05 -0.04 1.68 0.47 1lkaA1 LYS 219 HE2 -0.42 -0.18 -0.04 -0.04 2.99 2.31 1lkaA1 LYS 219 HE3 -0.55 -0.05 0.00 -0.04 2.99 2.35 1lkaA1 PRO 220 HA 0.16 -0.16 0.35 -0.51 4.44 4.28 1lkaA1 PRO 220 HB2 0.21 0.02 -0.28 -0.04 2.28 2.19 1lkaA1 PRO 220 HB3 0.19 0.06 -0.71 -0.04 2.02 1.52 1lkaA1 PRO 220 HG2 0.49 0.02 -0.11 -0.04 2.03 2.39 1lkaA1 PRO 220 HG3 0.35 0.01 -0.14 -0.04 2.03 2.21 1lkaA1 PRO 220 HD2 0.26 0.23 -0.15 -0.04 3.68 3.98 1lkaA1 PRO 220 HD3 0.22 0.02 -0.27 -0.04 3.65 3.58 1lkaA1 THR 221 H 0.12 0.20 0.36 -0.55 8.28 8.41 1lkaA1 THR 221 HA -0.07 0.13 0.67 -0.75 4.39 4.36 1lkaA1 THR 221 HB 0.03 0.04 0.14 -0.04 4.32 4.49 1lkaA1 THR 221 HG23 -0.57 0.00 -0.07 -0.04 1.22 0.54 1lkaA1 VAL 222 H -0.63 0.57 0.40 -0.55 8.24 8.02 1lkaA1 VAL 222 HA -0.34 0.27 1.06 -0.75 4.13 4.37 1lkaA1 VAL 222 HB -2.19 -0.08 0.13 -0.04 2.12 -0.06 1lkaA1 VAL 222 HG13 -0.60 -0.00 -0.13 -0.04 0.97 0.20 1lkaA1 VAL 222 HG23 -1.14 0.05 -0.17 -0.04 0.95 -0.35 1lkaA1 PHE 223 H 0.02 0.78 0.36 -0.55 8.34 8.96 1lkaA1 PHE 223 HA -0.14 0.08 1.07 -0.75 4.62 4.89 1lkaA1 PHE 223 HB2 -0.07 -0.01 -0.05 -0.04 3.15 2.99 1lkaA1 PHE 223 HB3 -0.06 -0.08 -0.18 -0.04 3.06 2.69 1lkaA1 PHE 223 HD2 -0.09 0.15 -0.38 -0.04 7.28 6.92 1lkaA1 PHE 223 HE2 -0.06 0.08 -0.21 -0.04 7.38 7.15 1lkaA1 PHE 223 HZ -0.05 -0.02 -0.16 -0.04 7.32 7.05 1lkaA1 THR 224 H 0.04 0.63 0.31 -0.55 8.28 8.71 1lkaA1 THR 224 HA 0.04 0.10 0.74 -0.75 4.39 4.52 1lkaA1 THR 224 HB -0.03 -0.03 0.16 -0.04 4.32 4.38 1lkaA1 THR 224 HG23 -0.12 -0.01 -0.17 -0.04 1.22 0.88 1lkaA1 ARG 225 H 0.12 0.72 0.34 -0.55 8.46 9.09 1lkaA1 ARG 225 HA 0.08 0.20 0.61 -0.75 4.34 4.47 1lkaA1 ARG 225 HB2 0.04 0.03 -0.41 -0.04 1.90 1.52 1lkaA1 ARG 225 HB3 0.03 0.02 -0.05 -0.04 1.80 1.76 1lkaA1 ARG 225 HG2 0.02 -0.30 -0.25 -0.04 1.67 1.10 1lkaA1 ARG 225 HG3 0.05 0.06 -0.03 -0.04 1.67 1.72 1lkaA1 ARG 225 HD2 0.02 0.17 -0.05 -0.04 3.22 3.32 1lkaA1 ARG 225 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1lkaA1 VAL 226 H 0.07 0.66 0.20 -0.55 8.24 8.62 1lkaA1 VAL 226 HA 0.19 0.02 0.14 -0.75 4.13 3.71 1lkaA1 VAL 226 HB -0.01 0.07 0.10 -0.04 2.12 2.24 1lkaA1 VAL 226 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.85 1lkaA1 VAL 226 HG23 0.03 0.03 -0.33 -0.04 0.95 0.63 1lkaA1 SER 227 H 0.02 0.21 -0.19 -0.55 8.46 7.95 1lkaA1 SER 227 HA -0.00 0.09 0.34 -0.75 4.49 4.16 1lkaA1 SER 227 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 1lkaA1 SER 227 HB3 -0.06 0.02 0.04 -0.04 3.93 3.89 1lkaA1 ALA 228 H -0.01 0.59 -0.48 -0.55 8.40 7.95 1lkaA1 ALA 228 HA -0.17 0.09 0.76 -0.75 4.34 4.27 1lkaA1 ALA 228 HB3 -0.39 0.05 0.11 -0.04 1.41 1.13 1lkaA1 TYR 229 H 0.09 0.58 -0.12 -0.55 8.29 8.29 1lkaA1 TYR 229 HA 0.18 0.13 0.89 -0.75 4.56 5.01 1lkaA1 TYR 229 HB2 0.14 0.16 0.04 -0.04 3.06 3.36 1lkaA1 TYR 229 HB3 0.37 -0.09 0.11 -0.04 2.98 3.34 1lkaA1 TYR 229 HD2 0.04 0.08 -0.08 -0.04 7.15 7.14 1lkaA1 TYR 229 HE2 -0.17 0.03 0.00 -0.04 6.85 6.67 1lkaA1 ILE 230 H 0.07 0.20 -0.12 -0.55 8.25 7.85 1lkaA1 ILE 230 HA 0.08 0.10 0.38 -0.75 4.18 3.99 1lkaA1 ILE 230 HB 0.02 -0.05 0.11 -0.04 1.89 1.93 1lkaA1 ILE 230 HG12 0.02 -0.03 0.05 -0.04 1.49 1.49 1lkaA1 ILE 230 HG13 -0.00 0.05 -0.03 -0.04 1.21 1.20 1lkaA1 ILE 230 HG23 0.00 0.00 -0.08 -0.04 0.93 0.81 1lkaA1 ILE 230 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1lkaA1 SER 231 H 0.07 0.13 -0.14 -0.55 8.46 7.97 1lkaA1 SER 231 HA 0.01 0.10 0.50 -0.75 4.49 4.35 1lkaA1 SER 231 HB2 0.08 0.00 0.04 -0.04 3.95 4.03 1lkaA1 SER 231 HB3 0.05 0.06 -0.05 -0.04 3.93 3.94 1lkaA1 TRP 232 H 0.32 0.08 -0.26 -0.55 7.97 7.57 1lkaA1 TRP 232 HA -0.01 0.06 0.43 -0.75 4.62 4.35 1lkaA1 TRP 232 HB2 0.20 -0.00 0.10 -0.04 3.23 3.48 1lkaA1 TRP 232 HB3 0.24 0.10 0.13 -0.04 3.23 3.65 1lkaA1 TRP 232 HD1 -0.13 0.00 0.02 -0.04 7.22 7.08 1lkaA1 TRP 232 HE1 -0.29 0.06 -0.01 -0.04 10.20 9.92 1lkaA1 TRP 232 HE3 0.10 0.04 -0.10 -0.04 7.59 7.58 1lkaA1 TRP 232 HZ2 -0.08 0.12 -0.44 -0.04 7.44 7.00 1lkaA1 TRP 232 HZ3 -0.04 -0.01 -0.21 -0.04 7.13 6.83 1lkaA1 TRP 232 HH2 -0.02 0.03 -0.18 -0.04 7.19 6.98 1lkaA1 ILE 233 H 0.23 0.65 -0.09 -0.55 8.25 8.49 1lkaA1 ILE 233 HA -0.62 0.01 0.35 -0.75 4.18 3.16 1lkaA1 ILE 233 HB -0.01 0.10 0.13 -0.04 1.89 2.07 1lkaA1 ILE 233 HG12 0.07 -0.04 -0.04 -0.04 1.49 1.44 1lkaA1 ILE 233 HG13 0.43 0.02 0.03 -0.04 1.21 1.64 1lkaA1 ILE 233 HG23 -0.18 -0.01 -0.18 -0.04 0.93 0.52 1lkaA1 ILE 233 HD13 0.14 -0.01 -0.12 -0.04 0.88 0.85 1lkaA1 ASN 234 H -0.11 0.59 -0.08 -0.55 8.53 8.39 1lkaA1 ASN 234 HA -0.21 -0.00 0.43 -0.75 4.76 4.22 1lkaA1 ASN 234 HB2 -0.08 0.06 0.18 -0.04 2.88 3.00 1lkaA1 ASN 234 HB3 -0.10 -0.03 0.02 -0.04 2.79 2.64 1lkaA1 ASN 234 HD21 -0.04 -0.04 -0.02 -0.04 7.03 6.90 1lkaA1 ASN 234 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.61 1lkaA1 ASN 235 H -0.19 0.58 -0.21 -0.55 8.53 8.16 1lkaA1 ASN 235 HA -0.15 0.00 0.32 -0.75 4.76 4.18 1lkaA1 ASN 235 HB2 -0.20 0.10 0.15 -0.04 2.88 2.89 1lkaA1 ASN 235 HB3 -0.14 -0.04 -0.05 -0.04 2.79 2.53 1lkaA1 ASN 235 HD21 0.00 -0.07 -0.07 -0.04 7.03 6.86 1lkaA1 ASN 235 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.61 1lkaA1 VAL 236 H -0.60 0.60 -0.09 -0.55 8.24 7.61 1lkaA1 VAL 236 HA -0.36 0.04 0.43 -0.75 4.13 3.48 1lkaA1 VAL 236 HB -0.95 0.06 0.11 -0.04 2.12 1.30 1lkaA1 VAL 236 HG13 -0.52 -0.01 -0.18 -0.04 0.97 0.21 1lkaA1 VAL 236 HG23 -1.14 0.03 -0.03 -0.04 0.95 -0.23 1lkaA1 ILE 237 H -0.59 0.55 -0.13 -0.55 8.25 7.52 1lkaA1 ILE 237 HA -0.89 0.03 0.38 -0.75 4.18 2.95 1lkaA1 ILE 237 HB -0.47 0.09 0.12 -0.04 1.89 1.59 1lkaA1 ILE 237 HG12 -2.46 -0.04 -0.05 -0.04 1.49 -1.09 1lkaA1 ILE 237 HG13 -1.10 0.05 0.00 -0.04 1.21 0.13 1lkaA1 ILE 237 HG23 -0.34 -0.01 -0.09 -0.04 0.93 0.44 1lkaA1 ILE 237 HD13 -0.49 -0.03 -0.11 -0.04 0.88 0.21 1lkaA1 ALA 238 H -0.24 0.59 -0.13 -0.55 8.40 8.08 1lkaA1 ALA 238 HA -0.07 -0.00 0.39 -0.75 4.34 3.90 1lkaA1 ALA 238 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.34 1lkaA1 SER 239 H -0.13 0.42 -0.37 -0.55 8.46 7.83 1lkaA1 SER 239 HA -0.02 0.13 0.87 -0.75 4.49 4.71 1lkaA1 SER 239 HB2 -0.03 -0.07 0.16 -0.04 3.95 3.97 1lkaA1 SER 239 HB3 -0.05 -0.06 0.04 -0.04 3.93 3.82 1lkaA1 ASN 240 H 0.02 0.40 -0.41 -0.55 8.53 7.99 1lkaA1 ASN 240 HA 0.11 0.16 0.64 -0.75 4.76 4.91 1lkaA1 ASN 240 HB2 0.30 0.16 0.01 -0.04 2.88 3.31 1lkaA1 ASN 240 HB3 0.47 -0.09 0.01 -0.04 2.79 3.14 1lkaA1 ASN 240 HD21 0.02 -0.08 -0.10 -0.04 7.03 6.82 1lkaA1 ASN 240 HD22 -0.05 0.37 -0.07 -0.04 7.74 7.95