============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 1 0.900 30.388 5.255 10.126 -99.200 -91.000 TRP 2 1.040 26.183 2.489 11.775 -99.200 -91.000 TRP6 2 1.020 24.142 1.239 11.873 -99.200 -91.000 TYR 4 0.840 22.243 -4.250 12.389 -99.200 -91.000 HIS 7 0.900 35.370 -9.419 10.125 -99.200 -91.000 HIS 12 0.900 33.917 -5.234 15.765 -99.200 -91.000 TRP 13 1.040 27.235 -1.200 16.112 -99.200 -91.000 TRP6 13 1.020 24.911 -1.518 16.483 -99.200 -91.000 HIS 14 0.900 33.694 -0.840 22.322 -99.200 -91.000 PHE 17 1.000 28.570 5.859 16.235 -99.200 -91.000 HIS 33 0.900 6.747 -13.951 36.136 -99.200 -91.000 TYR 37 0.840 -1.514 -2.397 37.556 -99.200 -91.000 TYR 48 0.840 0.095 5.746 14.681 -99.200 -91.000 HIS 61 0.900 22.611 1.377 8.321 -99.200 -91.000 PHE 63 1.000 10.928 -2.394 5.198 -99.200 -91.000 PHE 67 1.000 3.805 7.181 8.279 -99.200 -91.000 TYR 85 0.840 6.822 12.125 23.132 -99.200 -91.000 PHE 90 1.000 5.632 1.568 8.929 -99.200 -91.000 HIS 91 0.900 13.016 1.471 12.504 -99.200 -91.000 PHE 92 1.000 8.073 -3.938 9.862 -99.200 -91.000 HIS 93 0.900 15.555 -2.763 14.280 -99.200 -91.000 TRP 94 1.040 14.399 -8.777 8.310 -99.200 -91.000 TRP6 94 1.020 14.284 -6.476 7.770 -99.200 -91.000 HIS 104 0.900 12.863 -3.282 23.241 -99.200 -91.000 TYR 111 0.840 7.534 -12.231 20.742 -99.200 -91.000 HIS 116 0.900 12.226 -0.902 17.157 -99.200 -91.000 HIS 119 0.900 5.220 7.384 17.548 -99.200 -91.000 TRP 120 1.040 9.357 14.632 15.347 -99.200 -91.000 TRP6 120 1.020 8.853 16.959 15.543 -99.200 -91.000 TYR 124 0.840 12.373 18.680 23.771 -99.200 -91.000 PHE 127 1.000 14.647 12.045 14.581 -99.200 -91.000 PHE 143 1.000 8.349 -7.978 21.611 -99.200 -91.000 PHE 172 1.000 4.344 1.861 1.257 -99.200 -91.000 PHE 175 1.000 1.149 0.893 5.369 -99.200 -91.000 TYR 187 0.840 1.769 1.331 28.232 -99.200 -91.000 TRP 188 1.040 5.921 -5.496 29.985 -99.200 -91.000 TRP6 188 1.020 5.574 -6.997 28.193 -99.200 -91.000 TYR 190 0.840 13.413 0.031 28.095 -99.200 -91.000 TRP 205 1.040 13.103 2.071 23.617 -99.200 -91.000 TRP6 205 1.020 12.624 1.233 21.454 -99.200 -91.000 PHE 222 1.000 9.450 -7.491 6.696 -99.200 -91.000 PHE 227 1.000 22.459 -6.266 6.296 -99.200 -91.000 TRP 241 1.040 18.611 -9.845 15.410 -99.200 -91.000 TRP6 241 1.020 19.592 -10.859 17.326 -99.200 -91.000 PHE 256 1.000 0.706 -6.514 30.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hktA1 HIS 4 HA 0.07 -0.05 0.12 -0.75 4.63 4.01 3hktA1 HIS 4 HB2 -0.02 -0.02 0.05 -0.04 3.26 3.23 3hktA1 HIS 4 HB3 -0.09 0.04 0.09 -0.04 3.20 3.19 3hktA1 HIS 4 HD2 0.07 -0.01 0.02 -0.04 6.97 7.00 3hktA1 HIS 4 HE1 0.30 0.02 -0.01 -0.04 7.75 8.01 3hktA1 TRP 5 H 0.40 0.03 0.09 -0.55 7.97 7.95 3hktA1 TRP 5 HA 0.11 0.12 0.43 -0.75 4.62 4.52 3hktA1 TRP 5 HB2 -0.37 0.10 0.09 -0.04 3.23 3.02 3hktA1 TRP 5 HB3 0.05 -0.07 0.07 -0.04 3.23 3.24 3hktA1 TRP 5 HD1 -0.24 -0.04 0.04 -0.04 7.22 6.93 3hktA1 TRP 5 HE1 -0.44 -0.01 -0.03 -0.04 10.20 9.68 3hktA1 TRP 5 HE3 -0.62 0.17 -0.19 -0.04 7.59 6.91 3hktA1 TRP 5 HZ2 -0.79 -0.01 -0.03 -0.04 7.44 6.57 3hktA1 TRP 5 HZ3 -0.64 0.02 -0.08 -0.04 7.13 6.39 3hktA1 TRP 5 HH2 -0.54 -0.05 -0.05 -0.04 7.19 6.51 3hktA1 GLY 6 H 0.42 0.66 0.13 -0.55 8.43 9.10 3hktA1 GLY 6 HA2 -0.26 0.13 0.33 -0.51 4.01 3.70 3hktA1 GLY 6 HA3 -0.14 -0.06 0.47 -0.51 4.01 3.76 3hktA1 TYR 7 H -0.07 0.09 0.14 -0.55 8.29 7.89 3hktA1 TYR 7 HA 0.10 0.20 1.03 -0.75 4.56 5.13 3hktA1 TYR 7 HB2 -0.10 -0.01 0.07 -0.04 3.06 2.98 3hktA1 TYR 7 HB3 -0.06 0.15 0.27 -0.04 2.98 3.30 3hktA1 TYR 7 HD2 -0.01 0.04 -0.00 -0.04 7.15 7.13 3hktA1 TYR 7 HE2 0.40 -0.02 -0.25 -0.04 6.85 6.94 3hktA1 GLY 8 H -0.03 0.00 0.01 -0.55 8.43 7.87 3hktA1 GLY 8 HA2 -0.01 0.24 0.66 -0.51 4.01 4.39 3hktA1 GLY 8 HA3 -0.02 0.00 0.35 -0.51 4.01 3.83 3hktA1 LYS 9 H -0.07 0.17 0.16 -0.55 8.42 8.13 3hktA1 LYS 9 HA -0.12 0.11 0.32 -0.75 4.32 3.87 3hktA1 LYS 9 HB2 -0.19 -0.03 0.18 -0.04 1.87 1.79 3hktA1 LYS 9 HB3 -0.80 0.04 -0.01 -0.04 1.79 0.99 3hktA1 LYS 9 HG2 -0.10 0.01 0.07 -0.04 1.46 1.40 3hktA1 LYS 9 HG3 -0.15 0.00 0.04 -0.04 1.46 1.31 3hktA1 LYS 9 HD2 -0.21 0.01 -0.03 -0.04 1.69 1.43 3hktA1 LYS 9 HD3 -0.09 0.01 0.10 -0.04 1.68 1.66 3hktA1 LYS 9 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 3hktA1 LYS 9 HE3 -0.04 0.01 0.00 -0.04 2.99 2.92 3hktA1 HIS 10 H -0.11 -0.01 -0.26 -0.55 8.41 7.49 3hktA1 HIS 10 HA -0.31 0.22 0.59 -0.75 4.63 4.37 3hktA1 HIS 10 HB2 -0.10 -0.00 0.01 -0.04 3.26 3.14 3hktA1 HIS 10 HB3 -0.14 0.06 0.06 -0.04 3.20 3.14 3hktA1 HIS 10 HD2 -0.00 0.05 -0.05 -0.04 6.97 6.92 3hktA1 HIS 10 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 3hktA1 ASN 11 H -0.07 0.03 -0.23 -0.55 8.53 7.72 3hktA1 ASN 11 HA -0.08 0.29 0.95 -0.75 4.76 5.17 3hktA1 ASN 11 HB2 0.12 0.08 0.17 -0.04 2.88 3.21 3hktA1 ASN 11 HB3 0.00 0.06 -0.14 -0.04 2.79 2.67 3hktA1 ASN 11 HD21 -0.09 -0.07 -0.09 -0.04 7.03 6.73 3hktA1 ASN 11 HD22 -0.03 0.35 -0.10 -0.04 7.74 7.92 3hktA1 GLY 12 H 0.02 0.23 -0.20 -0.55 8.43 7.94 3hktA1 GLY 12 HA2 0.14 0.47 0.21 -0.51 4.01 4.32 3hktA1 GLY 12 HA3 -0.07 0.13 0.20 -0.51 4.01 3.76 3hktA1 PRO 13 HA -2.83 0.06 0.40 -0.51 4.44 1.56 3hktA1 PRO 13 HB2 -0.54 -0.01 0.10 -0.04 2.28 1.78 3hktA1 PRO 13 HB3 -0.89 0.09 0.15 -0.04 2.02 1.33 3hktA1 PRO 13 HG2 -0.44 0.14 0.19 -0.04 2.03 1.89 3hktA1 PRO 13 HG3 -1.25 0.08 0.14 -0.04 2.03 0.95 3hktA1 PRO 13 HD2 -0.34 0.08 0.21 -0.04 3.68 3.59 3hktA1 PRO 13 HD3 -0.26 0.19 0.34 -0.04 3.65 3.88 3hktA1 GLU 14 H -0.28 0.10 -0.35 -0.55 8.60 7.52 3hktA1 GLU 14 HA -0.17 0.12 0.48 -0.75 4.29 3.98 3hktA1 GLU 14 HB2 -0.29 0.05 -0.13 -0.04 2.09 1.68 3hktA1 GLU 14 HB3 -0.17 -0.00 0.07 -0.04 1.99 1.85 3hktA1 GLU 14 HG2 -0.12 -0.00 -0.01 -0.04 2.34 2.16 3hktA1 GLU 14 HG3 -0.18 0.01 -0.02 -0.04 2.34 2.11 3hktA1 HIS 15 H -0.01 0.63 -0.22 -0.55 8.41 8.26 3hktA1 HIS 15 HA 0.03 0.14 0.77 -0.75 4.63 4.81 3hktA1 HIS 15 HB2 0.14 0.14 -0.18 -0.04 3.26 3.33 3hktA1 HIS 15 HB3 0.09 -0.05 0.00 -0.04 3.20 3.19 3hktA1 HIS 15 HD2 -0.06 -0.12 -0.24 -0.04 6.97 6.51 3hktA1 HIS 15 HE1 0.04 -0.08 0.00 -0.04 7.75 7.67 3hktA1 TRP 16 H 0.03 0.28 -0.25 -0.55 7.97 7.48 3hktA1 TRP 16 HA 0.15 0.01 0.07 -0.75 4.62 4.10 3hktA1 TRP 16 HB2 0.02 0.12 0.02 -0.04 3.23 3.35 3hktA1 TRP 16 HB3 0.00 -0.05 -0.05 -0.04 3.23 3.09 3hktA1 TRP 16 HD1 0.14 -0.07 -0.13 -0.04 7.22 7.12 3hktA1 TRP 16 HE1 0.08 0.29 0.15 -0.04 10.20 10.67 3hktA1 TRP 16 HE3 -0.18 0.00 -0.06 -0.04 7.59 7.31 3hktA1 TRP 16 HZ2 -0.65 0.12 -0.01 -0.04 7.44 6.86 3hktA1 TRP 16 HZ3 -0.15 0.24 0.00 -0.04 7.13 7.19 3hktA1 TRP 16 HH2 -0.08 0.00 -0.00 -0.04 7.19 7.06 3hktA1 HIS 17 H 0.33 0.19 -0.41 -0.55 8.41 7.97 3hktA1 HIS 17 HA 0.15 0.19 0.11 -0.75 4.63 4.33 3hktA1 HIS 17 HB2 0.05 -0.02 -0.04 -0.04 3.26 3.21 3hktA1 HIS 17 HB3 0.05 0.04 -0.06 -0.04 3.20 3.19 3hktA1 HIS 17 HD2 -0.03 0.16 -0.20 -0.04 6.97 6.85 3hktA1 HIS 17 HE1 -0.01 -0.05 -0.07 -0.04 7.75 7.58 3hktA1 LYS 18 H -0.38 0.55 -0.37 -0.55 8.42 7.67 3hktA1 LYS 18 HA -0.20 0.01 0.31 -0.75 4.32 3.69 3hktA1 LYS 18 HB2 -0.12 0.13 0.11 -0.04 1.87 1.95 3hktA1 LYS 18 HB3 -0.11 -0.05 -0.01 -0.04 1.79 1.58 3hktA1 LYS 18 HG2 -0.19 -0.05 0.01 -0.04 1.46 1.18 3hktA1 LYS 18 HG3 -0.74 0.01 0.01 -0.04 1.46 0.70 3hktA1 LYS 18 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3hktA1 LYS 18 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 3hktA1 LYS 18 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 3hktA1 LYS 18 HE3 -0.06 0.18 0.13 -0.04 2.99 3.19 3hktA1 ASP 19 H -0.05 0.22 -0.11 -0.55 8.40 7.91 3hktA1 ASP 19 HA -0.27 0.15 0.87 -0.75 4.63 4.62 3hktA1 ASP 19 HB2 -0.30 0.04 0.03 -0.04 2.71 2.44 3hktA1 ASP 19 HB3 -1.07 -0.04 0.02 -0.04 2.70 1.57 3hktA1 PHE 20 H 0.02 0.35 -0.42 -0.55 8.34 7.73 3hktA1 PHE 20 HA -0.01 0.12 0.72 -0.75 4.62 4.70 3hktA1 PHE 20 HB2 -0.01 0.04 -0.02 -0.04 3.15 3.11 3hktA1 PHE 20 HB3 -0.06 0.00 -0.04 -0.04 3.06 2.92 3hktA1 PHE 20 HD2 -0.09 0.08 -0.02 -0.04 7.28 7.20 3hktA1 PHE 20 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 3hktA1 PHE 20 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 3hktA1 PRO 21 HA 0.14 0.12 0.39 -0.51 4.44 4.57 3hktA1 PRO 21 HB2 0.05 -0.03 -0.02 -0.04 2.28 2.24 3hktA1 PRO 21 HB3 0.06 0.08 0.08 -0.04 2.02 2.20 3hktA1 PRO 21 HG2 0.03 -0.03 0.00 -0.04 2.03 1.99 3hktA1 PRO 21 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 3hktA1 PRO 21 HD2 0.01 0.08 0.06 -0.04 3.68 3.79 3hktA1 PRO 21 HD3 -0.04 0.24 -0.32 -0.04 3.65 3.48 3hktA1 ILE 22 H 0.10 0.12 -0.44 -0.55 8.25 7.48 3hktA1 ILE 22 HA 0.06 0.04 0.43 -0.75 4.18 3.95 3hktA1 ILE 22 HB 0.06 -0.03 0.02 -0.04 1.89 1.90 3hktA1 ILE 22 HG12 0.05 0.04 0.01 -0.04 1.49 1.54 3hktA1 ILE 22 HG13 0.04 -0.07 0.08 -0.04 1.21 1.22 3hktA1 ILE 22 HG23 0.07 0.02 -0.22 -0.04 0.93 0.76 3hktA1 ILE 22 HD13 0.02 0.00 -0.00 -0.04 0.88 0.86 3hktA1 ALA 23 H 0.14 0.52 -0.29 -0.55 8.40 8.23 3hktA1 ALA 23 HA 0.11 0.06 0.37 -0.75 4.34 4.12 3hktA1 ALA 23 HB3 0.21 -0.01 -0.06 -0.04 1.41 1.51 3hktA1 LYS 24 H 0.07 0.34 -0.45 -0.55 8.42 7.83 3hktA1 LYS 24 HA 0.01 0.18 0.79 -0.75 4.32 4.54 3hktA1 LYS 24 HB2 0.02 0.08 0.09 -0.04 1.87 2.02 3hktA1 LYS 24 HB3 -0.01 -0.05 0.19 -0.04 1.79 1.89 3hktA1 LYS 24 HG2 -0.07 0.03 -0.03 -0.04 1.46 1.35 3hktA1 LYS 24 HG3 0.00 -0.06 -0.14 -0.04 1.46 1.22 3hktA1 LYS 24 HD2 -0.04 0.02 0.00 -0.04 1.69 1.64 3hktA1 LYS 24 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.54 3hktA1 LYS 24 HE2 -0.59 -0.01 -0.06 -0.04 2.99 2.29 3hktA1 LYS 24 HE3 -0.28 -0.04 -0.03 -0.04 2.99 2.60 3hktA1 GLY 25 H 0.05 0.44 -0.29 -0.55 8.43 8.09 3hktA1 GLY 25 HA2 0.03 0.03 0.30 -0.51 4.01 3.87 3hktA1 GLY 25 HA3 0.04 0.00 0.37 -0.51 4.01 3.91 3hktA1 GLU 26 H 0.04 0.09 0.14 -0.55 8.60 8.32 3hktA1 GLU 26 HA 0.03 0.08 0.46 -0.75 4.29 4.12 3hktA1 GLU 26 HB2 0.03 -0.04 0.14 -0.04 2.09 2.18 3hktA1 GLU 26 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 3hktA1 GLU 26 HG2 0.03 -0.03 0.11 -0.04 2.34 2.41 3hktA1 GLU 26 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 3hktA1 ARG 27 H 0.06 0.02 -0.24 -0.55 8.46 7.76 3hktA1 ARG 27 HA 0.11 0.30 0.83 -0.75 4.34 4.82 3hktA1 ARG 27 HB2 0.11 0.11 -0.02 -0.04 1.90 2.07 3hktA1 ARG 27 HB3 0.09 0.04 -0.18 -0.04 1.80 1.71 3hktA1 ARG 27 HG2 0.05 -0.16 -0.09 -0.04 1.67 1.44 3hktA1 ARG 27 HG3 0.07 -0.02 -0.02 -0.04 1.67 1.66 3hktA1 ARG 27 HD2 0.05 -0.03 -0.06 -0.04 3.22 3.14 3hktA1 ARG 27 HD3 0.04 0.00 0.00 -0.04 3.22 3.22 3hktA1 GLN 28 H 0.09 0.25 -0.21 -0.55 8.47 8.06 3hktA1 GLN 28 HA 0.12 0.06 0.50 -0.75 4.36 4.28 3hktA1 GLN 28 HB2 0.06 0.05 -0.06 -0.04 2.15 2.16 3hktA1 GLN 28 HB3 0.07 0.12 -0.07 -0.04 2.02 2.09 3hktA1 GLN 28 HG2 0.07 -0.23 -0.20 -0.04 2.40 1.99 3hktA1 GLN 28 HG3 0.06 0.10 -0.15 -0.04 2.39 2.36 3hktA1 GLN 28 HE21 0.06 0.39 -0.07 -0.04 6.97 7.31 3hktA1 GLN 28 HE22 0.07 -0.23 -0.22 -0.04 7.69 7.27 3hktA1 SER 29 H 0.13 0.24 0.09 -0.55 8.46 8.38 3hktA1 SER 29 HA 0.03 0.15 0.62 -0.75 4.49 4.54 3hktA1 SER 29 HB2 0.24 0.20 -0.12 -0.04 3.95 4.22 3hktA1 SER 29 HB3 -0.28 -0.11 -0.03 -0.04 3.93 3.47 3hktA1 PRO 30 HA -0.44 0.00 0.23 -0.51 4.44 3.72 3hktA1 PRO 30 HB2 -0.60 0.05 -0.30 -0.04 2.28 1.38 3hktA1 PRO 30 HB3 -0.91 -0.12 -0.15 -0.04 2.02 0.80 3hktA1 PRO 30 HG2 -0.09 0.01 -0.60 -0.04 2.03 1.31 3hktA1 PRO 30 HG3 -0.08 0.09 -0.21 -0.04 2.03 1.79 3hktA1 PRO 30 HD2 0.00 0.29 0.20 -0.04 3.68 4.13 3hktA1 PRO 30 HD3 -0.05 -0.05 0.02 -0.04 3.65 3.53 3hktA1 VAL 31 H -0.24 0.13 0.11 -0.55 8.24 7.70 3hktA1 VAL 31 HA -0.12 0.19 0.77 -0.75 4.13 4.22 3hktA1 VAL 31 HB -0.20 -0.01 0.10 -0.04 2.12 1.97 3hktA1 VAL 31 HG13 -0.10 0.04 -0.26 -0.04 0.97 0.60 3hktA1 VAL 31 HG23 -0.63 -0.03 -0.25 -0.04 0.95 -0.00 3hktA1 ASP 32 H -0.11 0.24 0.12 -0.55 8.40 8.10 3hktA1 ASP 32 HA -0.08 0.05 0.84 -0.75 4.63 4.68 3hktA1 ASP 32 HB2 -0.07 0.07 0.03 -0.04 2.71 2.71 3hktA1 ASP 32 HB3 -0.09 0.03 0.08 -0.04 2.70 2.68 3hktA1 ILE 33 H -0.16 0.79 0.27 -0.55 8.25 8.59 3hktA1 ILE 33 HA -0.29 0.19 0.85 -0.75 4.18 4.18 3hktA1 ILE 33 HB -0.55 0.04 0.24 -0.04 1.89 1.58 3hktA1 ILE 33 HG12 -0.31 0.01 -0.12 -0.04 1.49 1.04 3hktA1 ILE 33 HG13 -0.21 0.00 -0.26 -0.04 1.21 0.71 3hktA1 ILE 33 HG23 -1.36 -0.02 -0.21 -0.04 0.93 -0.70 3hktA1 ILE 33 HD13 -0.10 0.01 -0.10 -0.04 0.88 0.65 3hktA1 ASP 34 H -0.18 0.35 0.04 -0.55 8.40 8.06 3hktA1 ASP 34 HA -0.11 0.02 0.73 -0.75 4.63 4.52 3hktA1 ASP 34 HB2 -0.07 0.10 0.07 -0.04 2.71 2.77 3hktA1 ASP 34 HB3 -0.06 0.02 0.21 -0.04 2.70 2.83 3hktA1 THR 35 H -0.16 0.23 0.17 -0.55 8.28 7.97 3hktA1 THR 35 HA -0.08 0.10 0.28 -0.75 4.39 3.93 3hktA1 THR 35 HB -0.01 0.05 0.08 -0.04 4.32 4.40 3hktA1 THR 35 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 3hktA1 HIS 36 H 0.00 -0.04 -0.54 -0.55 8.41 7.29 3hktA1 HIS 36 HA 0.03 0.24 0.73 -0.75 4.63 4.88 3hktA1 HIS 36 HB2 -0.00 -0.04 -0.01 -0.04 3.26 3.17 3hktA1 HIS 36 HB3 0.01 0.05 0.11 -0.04 3.20 3.33 3hktA1 HIS 36 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 3hktA1 HIS 36 HE1 0.04 0.01 -0.03 -0.04 7.75 7.72 3hktA1 THR 37 H 0.02 0.21 -0.09 -0.55 8.28 7.87 3hktA1 THR 37 HA 0.04 0.18 0.81 -0.75 4.39 4.66 3hktA1 THR 37 HB -0.02 0.02 0.11 -0.04 4.32 4.39 3hktA1 THR 37 HG23 0.00 0.01 0.08 -0.04 1.22 1.27 3hktA1 ALA 38 H 0.00 0.11 0.01 -0.55 8.40 7.97 3hktA1 ALA 38 HA 0.04 0.24 0.66 -0.75 4.34 4.53 3hktA1 ALA 38 HB3 0.12 -0.03 -0.07 -0.04 1.41 1.39 3hktA1 LYS 39 H 0.05 0.44 0.36 -0.55 8.42 8.72 3hktA1 LYS 39 HA 0.04 0.08 0.65 -0.75 4.32 4.33 3hktA1 LYS 39 HB2 0.03 0.06 0.08 -0.04 1.87 2.00 3hktA1 LYS 39 HB3 0.03 -0.03 0.20 -0.04 1.79 1.95 3hktA1 LYS 39 HG2 0.01 -0.05 0.00 -0.04 1.46 1.39 3hktA1 LYS 39 HG3 -0.01 0.04 -0.17 -0.04 1.46 1.28 3hktA1 LYS 39 HD2 0.04 0.04 0.09 -0.04 1.69 1.81 3hktA1 LYS 39 HD3 0.03 -0.02 0.04 -0.04 1.68 1.68 3hktA1 LYS 39 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 3hktA1 LYS 39 HE3 0.00 0.08 0.04 -0.04 2.99 3.07 3hktA1 TYR 40 H 0.11 0.15 0.18 -0.55 8.29 8.18 3hktA1 TYR 40 HA -0.14 0.19 0.64 -0.75 4.56 4.49 3hktA1 TYR 40 HB2 -0.14 0.09 0.04 -0.04 3.06 3.00 3hktA1 TYR 40 HB3 -0.06 -0.05 0.11 -0.04 2.98 2.94 3hktA1 TYR 40 HD2 -0.10 0.02 -0.32 -0.04 7.15 6.70 3hktA1 TYR 40 HE2 -0.04 0.11 -0.22 -0.04 6.85 6.66 3hktA1 ASP 41 H -0.51 0.51 0.16 -0.55 8.40 8.02 3hktA1 ASP 41 HA -0.30 0.17 0.82 -0.75 4.63 4.57 3hktA1 ASP 41 HB2 -0.11 0.08 -0.09 -0.04 2.71 2.55 3hktA1 ASP 41 HB3 -0.16 0.05 0.15 -0.04 2.70 2.70 3hktA1 PRO 42 HA -0.37 0.12 0.24 -0.51 4.44 3.92 3hktA1 PRO 42 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 3hktA1 PRO 42 HB3 0.03 -0.00 0.06 -0.04 2.02 2.07 3hktA1 PRO 42 HG2 -0.09 0.03 -0.01 -0.04 2.03 1.91 3hktA1 PRO 42 HG3 -0.03 0.03 0.02 -0.04 2.03 2.00 3hktA1 PRO 42 HD2 -0.22 0.11 0.17 -0.04 3.68 3.71 3hktA1 PRO 42 HD3 -0.44 0.17 -0.04 -0.04 3.65 3.30 3hktA1 SER 43 H -0.16 0.00 -0.71 -0.55 8.46 7.05 3hktA1 SER 43 HA -0.04 0.16 0.63 -0.75 4.49 4.48 3hktA1 SER 43 HB2 -0.03 -0.00 0.06 -0.04 3.95 3.94 3hktA1 SER 43 HB3 -0.05 -0.04 -0.05 -0.04 3.93 3.75 3hktA1 LEU 44 H -0.11 0.48 -0.07 -0.55 8.37 8.12 3hktA1 LEU 44 HA 0.01 0.07 0.66 -0.75 4.35 4.34 3hktA1 LEU 44 HB2 -0.08 0.08 0.15 -0.04 1.64 1.75 3hktA1 LEU 44 HB3 0.08 0.03 -0.08 -0.04 1.64 1.64 3hktA1 LEU 44 HG -0.03 -0.07 -0.02 -0.04 1.64 1.47 3hktA1 LEU 44 HD13 -0.03 0.00 -0.16 -0.04 0.93 0.70 3hktA1 LEU 44 HD23 0.10 0.00 -0.15 -0.04 0.89 0.80 3hktA1 LYS 45 H 0.02 0.22 0.12 -0.55 8.42 8.23 3hktA1 LYS 45 HA 0.01 0.08 0.45 -0.75 4.32 4.11 3hktA1 LYS 45 HB2 0.01 -0.11 0.11 -0.04 1.87 1.84 3hktA1 LYS 45 HB3 0.00 -0.02 0.17 -0.04 1.79 1.91 3hktA1 LYS 45 HG2 -0.00 0.04 0.05 -0.04 1.46 1.51 3hktA1 LYS 45 HG3 0.00 0.14 0.13 -0.04 1.46 1.69 3hktA1 LYS 45 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 3hktA1 LYS 45 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.64 3hktA1 LYS 45 HE2 -0.00 0.03 0.06 -0.04 2.99 3.03 3hktA1 LYS 45 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 3hktA1 PRO 46 HA 0.08 0.08 0.64 -0.51 4.44 4.73 3hktA1 PRO 46 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.25 3hktA1 PRO 46 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 3hktA1 PRO 46 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 3hktA1 PRO 46 HG3 0.01 0.06 0.09 -0.04 2.03 2.16 3hktA1 PRO 46 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 3hktA1 PRO 46 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 3hktA1 LEU 47 H 0.09 0.11 0.17 -0.55 8.37 8.20 3hktA1 LEU 47 HA -0.09 0.12 0.45 -0.75 4.35 4.08 3hktA1 LEU 47 HB2 0.05 0.02 0.15 -0.04 1.64 1.81 3hktA1 LEU 47 HB3 -0.09 -0.04 -0.08 -0.04 1.64 1.39 3hktA1 LEU 47 HG -0.67 0.00 -0.05 -0.04 1.64 0.88 3hktA1 LEU 47 HD13 -0.20 0.01 -0.09 -0.04 0.93 0.61 3hktA1 LEU 47 HD23 -0.28 0.01 -0.16 -0.04 0.89 0.42 3hktA1 SER 48 H -0.14 0.65 0.18 -0.55 8.46 8.61 3hktA1 SER 48 HA -0.10 0.10 0.80 -0.75 4.49 4.53 3hktA1 SER 48 HB2 -0.06 0.05 -0.24 -0.04 3.95 3.65 3hktA1 SER 48 HB3 -0.09 -0.02 -0.08 -0.04 3.93 3.70 3hktA1 VAL 49 H -0.17 0.23 0.08 -0.55 8.24 7.83 3hktA1 VAL 49 HA -0.37 0.21 0.89 -0.75 4.13 4.10 3hktA1 VAL 49 HB -0.31 -0.01 0.12 -0.04 2.12 1.88 3hktA1 VAL 49 HG13 -1.02 -0.01 -0.09 -0.04 0.97 -0.19 3hktA1 VAL 49 HG23 -0.24 0.03 -0.14 -0.04 0.95 0.56 3hktA1 SER 50 H -0.21 0.74 0.19 -0.55 8.46 8.64 3hktA1 SER 50 HA -0.08 0.16 1.01 -0.75 4.49 4.83 3hktA1 SER 50 HB2 -0.02 -0.01 0.26 -0.04 3.95 4.13 3hktA1 SER 50 HB3 -0.01 -0.02 0.15 -0.04 3.93 4.00 3hktA1 TYR 51 H 0.00 0.27 -0.09 -0.55 8.29 7.92 3hktA1 TYR 51 HA -0.03 0.13 0.72 -0.75 4.56 4.62 3hktA1 TYR 51 HB2 -0.03 0.04 -0.02 -0.04 3.06 3.01 3hktA1 TYR 51 HB3 -0.03 -0.03 0.13 -0.04 2.98 3.01 3hktA1 TYR 51 HD2 -0.04 -0.02 -0.32 -0.04 7.15 6.74 3hktA1 TYR 51 HE2 0.05 0.06 -0.24 -0.04 6.85 6.69 3hktA1 ASP 52 H 0.06 0.11 -0.25 -0.55 8.40 7.77 3hktA1 ASP 52 HA 0.04 0.08 0.48 -0.75 4.63 4.48 3hktA1 ASP 52 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 3hktA1 ASP 52 HB3 0.02 0.04 0.01 -0.04 2.70 2.74 3hktA1 GLN 53 H 0.05 0.19 -0.30 -0.55 8.47 7.87 3hktA1 GLN 53 HA 0.04 0.23 0.71 -0.75 4.36 4.58 3hktA1 GLN 53 HB2 0.03 0.12 0.02 -0.04 2.15 2.27 3hktA1 GLN 53 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 3hktA1 GLN 53 HG2 0.02 -0.09 -0.16 -0.04 2.40 2.14 3hktA1 GLN 53 HG3 0.02 0.04 -0.01 -0.04 2.39 2.39 3hktA1 GLN 53 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 3hktA1 GLN 53 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 3hktA1 ALA 54 H 0.07 0.30 -0.58 -0.55 8.40 7.64 3hktA1 ALA 54 HA 0.08 -0.07 0.38 -0.75 4.34 3.97 3hktA1 ALA 54 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 3hktA1 THR 55 H 0.24 0.14 0.21 -0.55 8.28 8.32 3hktA1 THR 55 HA 0.11 0.20 1.08 -0.75 4.39 5.03 3hktA1 THR 55 HB 0.10 -0.11 0.32 -0.04 4.32 4.59 3hktA1 THR 55 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 3hktA1 SER 56 H 0.03 0.15 0.12 -0.55 8.46 8.21 3hktA1 SER 56 HA -0.72 0.16 0.69 -0.75 4.49 3.87 3hktA1 SER 56 HB2 -0.43 0.09 0.10 -0.04 3.95 3.67 3hktA1 SER 56 HB3 -0.63 0.01 0.03 -0.04 3.93 3.30 3hktA1 LEU 57 H -0.23 0.54 0.37 -0.55 8.37 8.50 3hktA1 LEU 57 HA -0.04 0.13 0.97 -0.75 4.35 4.66 3hktA1 LEU 57 HB2 -0.05 0.04 0.05 -0.04 1.64 1.64 3hktA1 LEU 57 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.54 3hktA1 LEU 57 HG -0.02 0.03 -0.25 -0.04 1.64 1.36 3hktA1 LEU 57 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 3hktA1 LEU 57 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 3hktA1 ARG 58 H -0.08 0.27 0.33 -0.55 8.46 8.42 3hktA1 ARG 58 HA 0.02 0.18 0.93 -0.75 4.34 4.73 3hktA1 ARG 58 HB2 -0.03 -0.11 -0.28 -0.04 1.90 1.44 3hktA1 ARG 58 HB3 -0.04 -0.01 -0.07 -0.04 1.80 1.64 3hktA1 ARG 58 HG2 -0.03 0.12 -0.08 -0.04 1.67 1.64 3hktA1 ARG 58 HG3 -0.01 -0.00 -0.11 -0.04 1.67 1.51 3hktA1 ARG 58 HD2 -0.02 0.01 -0.10 -0.04 3.22 3.08 3hktA1 ARG 58 HD3 -0.02 -0.05 -0.11 -0.04 3.22 3.00 3hktA1 ILE 59 H -0.05 0.61 0.30 -0.55 8.25 8.56 3hktA1 ILE 59 HA -0.14 0.39 1.08 -0.75 4.18 4.75 3hktA1 ILE 59 HB -0.64 -0.03 -0.04 -0.04 1.89 1.14 3hktA1 ILE 59 HG12 -0.22 0.01 -0.22 -0.04 1.49 1.02 3hktA1 ILE 59 HG13 -0.05 0.03 -0.18 -0.04 1.21 0.97 3hktA1 ILE 59 HG23 -0.35 0.01 -0.07 -0.04 0.93 0.48 3hktA1 ILE 59 HD13 -0.60 -0.01 -0.12 -0.04 0.88 0.11 3hktA1 LEU 60 H -0.02 0.39 0.30 -0.55 8.37 8.49 3hktA1 LEU 60 HA -0.04 0.27 1.12 -0.75 4.35 4.95 3hktA1 LEU 60 HB2 -0.03 0.01 -0.11 -0.04 1.64 1.47 3hktA1 LEU 60 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.65 3hktA1 LEU 60 HG -0.00 -0.08 -0.59 -0.04 1.64 0.93 3hktA1 LEU 60 HD13 -0.02 0.06 -0.15 -0.04 0.93 0.78 3hktA1 LEU 60 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.73 3hktA1 ASN 61 H -0.02 0.75 0.31 -0.55 8.53 9.03 3hktA1 ASN 61 HA 0.09 0.16 1.03 -0.75 4.76 5.29 3hktA1 ASN 61 HB2 -0.00 0.17 0.11 -0.04 2.88 3.11 3hktA1 ASN 61 HB3 -0.01 0.06 0.17 -0.04 2.79 2.97 3hktA1 ASN 61 HD21 0.02 0.36 0.04 -0.04 7.03 7.41 3hktA1 ASN 61 HD22 -0.00 0.34 -0.21 -0.04 7.74 7.82 3hktA1 ASN 62 H 0.05 0.47 0.27 -0.55 8.53 8.77 3hktA1 ASN 62 HA -0.04 0.18 0.87 -0.75 4.76 5.01 3hktA1 ASN 62 HB2 0.02 0.05 0.16 -0.04 2.88 3.06 3hktA1 ASN 62 HB3 0.01 0.00 -0.03 -0.04 2.79 2.74 3hktA1 ASN 62 HD21 0.07 0.01 -0.11 -0.04 7.03 6.96 3hktA1 ASN 62 HD22 0.04 0.01 -0.06 -0.04 7.74 7.70 3hktA1 GLY 63 H -0.03 0.15 -0.24 -0.55 8.43 7.76 3hktA1 GLY 63 HA2 -0.02 0.19 0.43 -0.51 4.01 4.10 3hktA1 GLY 63 HA3 -0.28 0.12 0.64 -0.51 4.01 3.98 3hktA1 HIS 64 H -0.05 -0.16 -0.36 -0.55 8.41 7.30 3hktA1 HIS 64 HA 0.25 0.20 0.86 -0.75 4.63 5.18 3hktA1 HIS 64 HB2 0.12 -0.08 -0.04 -0.04 3.26 3.23 3hktA1 HIS 64 HB3 0.35 0.01 0.01 -0.04 3.20 3.53 3hktA1 HIS 64 HD2 -0.79 -0.02 0.02 -0.04 6.97 6.14 3hktA1 HIS 64 HE1 -0.34 -0.05 -0.01 -0.04 7.75 7.30 3hktA1 ALA 65 H 0.13 -0.02 0.17 -0.55 8.40 8.14 3hktA1 ALA 65 HA 0.14 0.15 0.42 -0.75 4.34 4.31 3hktA1 ALA 65 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 3hktA1 PHE 66 H -0.09 0.20 0.25 -0.55 8.34 8.16 3hktA1 PHE 66 HA 0.01 0.33 1.04 -0.75 4.62 5.25 3hktA1 PHE 66 HB2 -0.10 -0.00 -0.04 -0.04 3.15 2.97 3hktA1 PHE 66 HB3 -0.03 0.05 0.02 -0.04 3.06 3.06 3hktA1 PHE 66 HD2 -0.08 0.02 -0.17 -0.04 7.28 7.01 3hktA1 PHE 66 HE2 -0.76 -0.01 -0.07 -0.04 7.38 6.51 3hktA1 PHE 66 HZ -0.94 -0.03 -0.09 -0.04 7.32 6.21 3hktA1 ASN 67 H 0.07 0.53 0.36 -0.55 8.53 8.94 3hktA1 ASN 67 HA -0.06 0.36 1.12 -0.75 4.76 5.43 3hktA1 ASN 67 HB2 -0.03 -0.04 0.14 -0.04 2.88 2.91 3hktA1 ASN 67 HB3 -0.03 0.03 -0.06 -0.04 2.79 2.68 3hktA1 ASN 67 HD21 -0.15 -0.01 -0.21 -0.04 7.03 6.62 3hktA1 ASN 67 HD22 0.01 0.17 -0.18 -0.04 7.74 7.70 3hktA1 VAL 68 H -0.36 0.56 0.37 -0.55 8.24 8.26 3hktA1 VAL 68 HA -0.23 0.29 1.16 -0.75 4.13 4.60 3hktA1 VAL 68 HB -1.48 -0.08 0.23 -0.04 2.12 0.75 3hktA1 VAL 68 HG13 -0.27 -0.00 -0.12 -0.04 0.97 0.54 3hktA1 VAL 68 HG23 -0.32 0.00 -0.03 -0.04 0.95 0.55 3hktA1 GLU 69 H -0.17 0.59 0.38 -0.55 8.60 8.86 3hktA1 GLU 69 HA 0.03 0.25 0.91 -0.75 4.29 4.73 3hktA1 GLU 69 HB2 -0.07 -0.12 0.16 -0.04 2.09 2.02 3hktA1 GLU 69 HB3 -0.02 0.07 0.11 -0.04 1.99 2.12 3hktA1 GLU 69 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.25 3hktA1 GLU 69 HG3 -0.07 -0.02 -0.16 -0.04 2.34 2.05 3hktA1 PHE 70 H 0.24 0.71 0.34 -0.55 8.34 9.07 3hktA1 PHE 70 HA 0.03 0.16 1.00 -0.75 4.62 5.05 3hktA1 PHE 70 HB2 0.02 0.07 -0.21 -0.04 3.15 2.98 3hktA1 PHE 70 HB3 0.02 0.00 -0.07 -0.04 3.06 2.97 3hktA1 PHE 70 HD2 -0.00 -0.03 -0.40 -0.04 7.28 6.81 3hktA1 PHE 70 HE2 0.04 0.04 -0.14 -0.04 7.38 7.28 3hktA1 PHE 70 HZ 0.52 -0.02 -0.15 -0.04 7.32 7.63 3hktA1 ASP 71 H 0.14 0.68 0.32 -0.55 8.40 8.99 3hktA1 ASP 71 HA 0.10 0.02 0.72 -0.75 4.63 4.72 3hktA1 ASP 71 HB2 0.07 0.11 0.23 -0.04 2.71 3.07 3hktA1 ASP 71 HB3 0.10 -0.04 0.33 -0.04 2.70 3.05 3hktA1 ASP 72 H 0.17 0.21 0.22 -0.55 8.40 8.45 3hktA1 ASP 72 HA 0.14 0.22 0.98 -0.75 4.63 5.21 3hktA1 ASP 72 HB2 0.36 -0.05 0.13 -0.04 2.71 3.12 3hktA1 ASP 72 HB3 0.27 0.30 0.05 -0.04 2.70 3.27 3hktA1 SER 73 H 0.12 0.06 -0.18 -0.55 8.46 7.91 3hktA1 SER 73 HA 0.16 0.14 0.58 -0.75 4.49 4.62 3hktA1 SER 73 HB2 0.08 0.03 0.13 -0.04 3.95 4.14 3hktA1 SER 73 HB3 0.09 -0.03 0.10 -0.04 3.93 4.05 3hktA1 GLN 74 H 0.08 0.14 -0.17 -0.55 8.47 7.98 3hktA1 GLN 74 HA 0.04 0.19 0.45 -0.75 4.36 4.29 3hktA1 GLN 74 HB2 0.04 -0.02 -0.14 -0.04 2.15 1.99 3hktA1 GLN 74 HB3 0.02 -0.05 0.04 -0.04 2.02 2.00 3hktA1 GLN 74 HG2 0.04 0.09 0.02 -0.04 2.40 2.51 3hktA1 GLN 74 HG3 0.05 -0.08 -0.43 -0.04 2.39 1.89 3hktA1 GLN 74 HE21 0.03 0.01 -0.05 -0.04 6.97 6.91 3hktA1 GLN 74 HE22 0.04 -0.04 -0.09 -0.04 7.69 7.55 3hktA1 ASP 75 H -0.01 0.16 0.02 -0.55 8.40 8.03 3hktA1 ASP 75 HA -0.06 0.10 0.44 -0.75 4.63 4.36 3hktA1 ASP 75 HB2 -0.03 -0.01 0.13 -0.04 2.71 2.76 3hktA1 ASP 75 HB3 -0.04 0.04 0.08 -0.04 2.70 2.74 3hktA1 LYS 76 H 0.01 0.42 0.02 -0.55 8.42 8.31 3hktA1 LYS 76 HA 0.02 0.10 0.55 -0.75 4.32 4.24 3hktA1 LYS 76 HB2 0.05 0.08 0.22 -0.04 1.87 2.18 3hktA1 LYS 76 HB3 0.05 0.09 -0.07 -0.04 1.79 1.82 3hktA1 LYS 76 HG2 0.04 0.15 0.04 -0.04 1.46 1.65 3hktA1 LYS 76 HG3 0.03 -0.10 -0.18 -0.04 1.46 1.17 3hktA1 LYS 76 HD2 0.06 0.00 0.03 -0.04 1.69 1.74 3hktA1 LYS 76 HD3 0.07 0.01 0.12 -0.04 1.68 1.84 3hktA1 LYS 76 HE2 0.04 -0.04 -0.07 -0.04 2.99 2.88 3hktA1 LYS 76 HE3 0.05 -0.06 -0.02 -0.04 2.99 2.92 3hktA1 ALA 77 H 0.02 0.16 0.11 -0.55 8.40 8.14 3hktA1 ALA 77 HA 0.13 0.44 0.98 -0.75 4.34 5.14 3hktA1 ALA 77 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 3hktA1 VAL 78 H 0.09 0.46 0.24 -0.55 8.24 8.48 3hktA1 VAL 78 HA 0.07 0.29 1.11 -0.75 4.13 4.84 3hktA1 VAL 78 HB -0.04 -0.01 -0.07 -0.04 2.12 1.96 3hktA1 VAL 78 HG13 -0.05 -0.00 -0.44 -0.04 0.97 0.43 3hktA1 VAL 78 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.78 3hktA1 LEU 79 H -0.03 0.67 0.33 -0.55 8.37 8.80 3hktA1 LEU 79 HA -0.21 0.26 1.00 -0.75 4.35 4.64 3hktA1 LEU 79 HB2 -0.72 -0.06 -0.05 -0.04 1.64 0.76 3hktA1 LEU 79 HB3 -0.43 -0.02 0.07 -0.04 1.64 1.22 3hktA1 LEU 79 HG -0.37 0.07 -0.18 -0.04 1.64 1.12 3hktA1 LEU 79 HD13 -0.33 0.03 -0.08 -0.04 0.93 0.51 3hktA1 LEU 79 HD23 -0.63 -0.01 -0.17 -0.04 0.89 0.04 3hktA1 LYS 80 H -0.15 0.65 0.32 -0.55 8.42 8.68 3hktA1 LYS 80 HA -0.05 0.25 0.70 -0.75 4.32 4.46 3hktA1 LYS 80 HB2 -0.06 -0.03 -0.07 -0.04 1.87 1.67 3hktA1 LYS 80 HB3 -0.03 0.03 0.09 -0.04 1.79 1.83 3hktA1 LYS 80 HG2 -0.03 0.08 -0.43 -0.04 1.46 1.04 3hktA1 LYS 80 HG3 -0.06 -0.02 -0.39 -0.04 1.46 0.95 3hktA1 LYS 80 HD2 -0.03 -0.03 -0.20 -0.04 1.69 1.38 3hktA1 LYS 80 HD3 -0.04 -0.03 -0.16 -0.04 1.68 1.40 3hktA1 LYS 80 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.80 3hktA1 LYS 80 HE3 -0.04 0.02 -0.10 -0.04 2.99 2.83 3hktA1 GLY 81 H -0.04 0.18 0.10 -0.55 8.43 8.12 3hktA1 GLY 81 HA2 -0.03 0.06 0.31 -0.51 4.01 3.83 3hktA1 GLY 81 HA3 -0.05 0.18 0.48 -0.51 4.01 4.11 3hktA1 GLY 82 H -0.00 0.36 -0.31 -0.55 8.43 7.94 3hktA1 GLY 82 HA2 0.15 0.36 0.16 -0.51 4.01 4.16 3hktA1 GLY 82 HA3 -0.09 0.02 0.41 -0.51 4.01 3.84 3hktA1 PRO 83 HA 0.03 0.10 0.52 -0.51 4.44 4.58 3hktA1 PRO 83 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 3hktA1 PRO 83 HB3 0.08 -0.01 0.03 -0.04 2.02 2.08 3hktA1 PRO 83 HG2 -0.13 0.05 -0.13 -0.04 2.03 1.78 3hktA1 PRO 83 HG3 -0.03 0.03 -0.03 -0.04 2.03 1.96 3hktA1 PRO 83 HD2 -0.24 0.16 0.16 -0.04 3.68 3.73 3hktA1 PRO 83 HD3 -0.11 0.05 0.10 -0.04 3.65 3.65 3hktA1 LEU 84 H -0.08 0.49 -0.41 -0.55 8.37 7.82 3hktA1 LEU 84 HA -0.02 0.10 0.36 -0.75 4.35 4.03 3hktA1 LEU 84 HB2 -0.10 -0.00 -0.12 -0.04 1.64 1.38 3hktA1 LEU 84 HB3 -0.02 0.03 -0.19 -0.04 1.64 1.42 3hktA1 LEU 84 HG -0.26 -0.03 -0.12 -0.04 1.64 1.19 3hktA1 LEU 84 HD13 -0.47 -0.01 -0.27 -0.04 0.93 0.14 3hktA1 LEU 84 HD23 -0.55 0.01 -0.18 -0.04 0.89 0.13 3hktA1 ASP 85 H 0.13 0.18 0.11 -0.55 8.40 8.27 3hktA1 ASP 85 HA 0.03 0.10 0.83 -0.75 4.63 4.84 3hktA1 ASP 85 HB2 0.05 0.05 0.09 -0.04 2.71 2.86 3hktA1 ASP 85 HB3 0.04 -0.02 0.06 -0.04 2.70 2.73 3hktA1 GLY 86 H 0.00 0.11 0.12 -0.55 8.43 8.12 3hktA1 GLY 86 HA2 -0.04 -0.00 0.32 -0.51 4.01 3.78 3hktA1 GLY 86 HA3 -0.07 0.04 0.45 -0.51 4.01 3.92 3hktA1 THR 87 H -0.14 0.09 0.20 -0.55 8.28 7.87 3hktA1 THR 87 HA 0.01 0.27 0.69 -0.75 4.39 4.61 3hktA1 THR 87 HB -0.15 -0.07 0.04 -0.04 4.32 4.11 3hktA1 THR 87 HG23 -0.08 0.01 -0.18 -0.04 1.22 0.93 3hktA1 TYR 88 H 0.10 0.49 0.24 -0.55 8.29 8.57 3hktA1 TYR 88 HA -0.20 0.24 0.98 -0.75 4.56 4.83 3hktA1 TYR 88 HB2 -0.15 0.06 0.09 -0.04 3.06 3.01 3hktA1 TYR 88 HB3 -0.03 -0.06 -0.30 -0.04 2.98 2.55 3hktA1 TYR 88 HD2 -0.04 0.02 -0.41 -0.04 7.15 6.69 3hktA1 TYR 88 HE2 -0.02 0.07 -0.45 -0.04 6.85 6.41 3hktA1 ARG 89 H -0.56 0.71 0.29 -0.55 8.46 8.35 3hktA1 ARG 89 HA -0.14 0.15 0.76 -0.75 4.34 4.36 3hktA1 ARG 89 HB2 -0.75 -0.05 0.06 -0.04 1.90 1.12 3hktA1 ARG 89 HB3 -1.22 -0.01 0.11 -0.04 1.80 0.64 3hktA1 ARG 89 HG2 -0.14 0.11 0.08 -0.04 1.67 1.67 3hktA1 ARG 89 HG3 -0.18 -0.11 -0.00 -0.04 1.67 1.33 3hktA1 ARG 89 HD2 -0.34 0.02 -0.01 -0.04 3.22 2.85 3hktA1 ARG 89 HD3 -0.01 0.07 -0.05 -0.04 3.22 3.19 3hktA1 LEU 90 H 0.01 0.60 0.37 -0.55 8.37 8.80 3hktA1 LEU 90 HA -0.24 0.17 0.67 -0.75 4.35 4.20 3hktA1 LEU 90 HB2 -0.11 -0.01 -0.03 -0.04 1.64 1.45 3hktA1 LEU 90 HB3 -0.23 -0.01 0.15 -0.04 1.64 1.51 3hktA1 LEU 90 HG -0.50 0.01 -0.41 -0.04 1.64 0.69 3hktA1 LEU 90 HD13 -0.47 0.04 -0.10 -0.04 0.93 0.36 3hktA1 LEU 90 HD23 -1.39 -0.03 -0.12 -0.04 0.89 -0.69 3hktA1 ILE 91 H -0.02 0.54 0.46 -0.55 8.25 8.67 3hktA1 ILE 91 HA 0.20 0.17 0.95 -0.75 4.18 4.75 3hktA1 ILE 91 HB 0.52 0.01 -0.02 -0.04 1.89 2.35 3hktA1 ILE 91 HG12 -0.06 0.00 -0.08 -0.04 1.49 1.31 3hktA1 ILE 91 HG13 0.09 0.02 0.18 -0.04 1.21 1.46 3hktA1 ILE 91 HG23 0.23 0.02 0.01 -0.04 0.93 1.15 3hktA1 ILE 91 HD13 -0.29 -0.02 0.01 -0.04 0.88 0.54 3hktA1 GLN 92 H 0.01 0.29 0.37 -0.55 8.47 8.59 3hktA1 GLN 92 HA 0.26 0.28 0.82 -0.75 4.36 4.96 3hktA1 GLN 92 HB2 0.02 0.06 0.04 -0.04 2.15 2.23 3hktA1 GLN 92 HB3 0.03 0.07 -0.07 -0.04 2.02 2.02 3hktA1 GLN 92 HG2 -0.05 -0.00 -0.15 -0.04 2.40 2.16 3hktA1 GLN 92 HG3 0.05 -0.11 -0.04 -0.04 2.39 2.26 3hktA1 GLN 92 HE21 0.02 0.02 -0.15 -0.04 6.97 6.82 3hktA1 GLN 92 HE22 -0.02 -0.01 -0.12 -0.04 7.69 7.50 3hktA1 PHE 93 H -0.15 0.45 0.42 -0.55 8.34 8.51 3hktA1 PHE 93 HA -0.05 0.33 0.75 -0.75 4.62 4.90 3hktA1 PHE 93 HB2 -0.16 0.09 0.15 -0.04 3.15 3.19 3hktA1 PHE 93 HB3 -0.05 -0.08 0.17 -0.04 3.06 3.06 3hktA1 PHE 93 HD2 0.00 0.02 -0.18 -0.04 7.28 7.08 3hktA1 PHE 93 HE2 0.56 -0.02 -0.11 -0.04 7.38 7.78 3hktA1 PHE 93 HZ 0.07 -0.02 -0.09 -0.04 7.32 7.24 3hktA1 HIS 94 H -0.26 0.58 0.44 -0.55 8.41 8.62 3hktA1 HIS 94 HA -0.20 0.12 0.58 -0.75 4.63 4.37 3hktA1 HIS 94 HB2 -0.16 0.01 0.26 -0.04 3.26 3.33 3hktA1 HIS 94 HB3 -0.09 0.04 0.03 -0.04 3.20 3.14 3hktA1 HIS 94 HD2 -0.32 0.16 -0.32 -0.04 6.97 6.44 3hktA1 HIS 94 HE1 0.26 -0.04 -0.14 -0.04 7.75 7.78 3hktA1 PHE 95 H 0.10 0.21 0.29 -0.55 8.34 8.39 3hktA1 PHE 95 HA 0.08 0.34 1.13 -0.75 4.62 5.42 3hktA1 PHE 95 HB2 0.23 -0.01 -0.01 -0.04 3.15 3.31 3hktA1 PHE 95 HB3 0.50 0.03 -0.01 -0.04 3.06 3.53 3hktA1 PHE 95 HD2 -0.15 0.01 -0.14 -0.04 7.28 6.96 3hktA1 PHE 95 HE2 0.29 0.00 -0.12 -0.04 7.38 7.51 3hktA1 PHE 95 HZ 0.18 -0.01 -0.10 -0.04 7.32 7.35 3hktA1 HIS 96 H 0.51 0.42 0.37 -0.55 8.41 9.16 3hktA1 HIS 96 HA 0.08 0.18 0.66 -0.75 4.63 4.79 3hktA1 HIS 96 HB2 0.23 -0.14 0.14 -0.04 3.26 3.45 3hktA1 HIS 96 HB3 0.26 0.13 -0.02 -0.04 3.20 3.53 3hktA1 HIS 96 HD2 -0.25 0.01 -0.15 -0.04 6.97 6.53 3hktA1 HIS 96 HE1 0.38 -0.03 -0.10 -0.04 7.75 7.95 3hktA1 TRP 97 H -0.10 0.20 0.14 -0.55 7.97 7.66 3hktA1 TRP 97 HA 0.19 0.21 0.91 -0.75 4.62 5.18 3hktA1 TRP 97 HB2 0.18 0.05 0.16 -0.04 3.23 3.58 3hktA1 TRP 97 HB3 0.33 -0.07 -0.26 -0.04 3.23 3.20 3hktA1 TRP 97 HD1 0.16 0.22 -0.15 -0.04 7.22 7.41 3hktA1 TRP 97 HE1 0.09 0.41 -0.17 -0.04 10.20 10.49 3hktA1 TRP 97 HE3 0.27 -0.15 -0.51 -0.04 7.59 7.16 3hktA1 TRP 97 HZ2 0.01 0.17 -0.10 -0.04 7.44 7.48 3hktA1 TRP 97 HZ3 -0.14 -0.05 -0.03 -0.04 7.13 6.87 3hktA1 TRP 97 HH2 0.11 -0.09 -0.05 -0.04 7.19 7.12 3hktA1 GLY 98 H 0.39 0.36 0.32 -0.55 8.43 8.96 3hktA1 GLY 98 HA2 0.36 0.02 0.84 -0.51 4.01 4.72 3hktA1 GLY 98 HA3 0.21 0.30 0.24 -0.51 4.01 4.24 3hktA1 SER 99 H 0.24 0.15 0.17 -0.55 8.46 8.47 3hktA1 SER 99 HA 0.19 0.20 0.69 -0.75 4.49 4.81 3hktA1 SER 99 HB2 0.12 0.01 0.08 -0.04 3.95 4.13 3hktA1 SER 99 HB3 0.15 0.04 0.06 -0.04 3.93 4.13 3hktA1 LEU 100 H 0.14 0.16 -0.02 -0.55 8.37 8.10 3hktA1 LEU 100 HA 0.07 0.16 0.60 -0.75 4.35 4.42 3hktA1 LEU 100 HB2 0.07 -0.03 -0.06 -0.04 1.64 1.58 3hktA1 LEU 100 HB3 0.04 -0.08 0.09 -0.04 1.64 1.65 3hktA1 LEU 100 HG 0.08 0.01 -0.56 -0.04 1.64 1.13 3hktA1 LEU 100 HD13 0.06 0.00 -0.06 -0.04 0.93 0.89 3hktA1 LEU 100 HD23 0.05 0.02 0.03 -0.04 0.89 0.94 3hktA1 ASP 101 H 0.03 0.13 0.13 -0.55 8.40 8.15 3hktA1 ASP 101 HA 0.04 0.15 0.34 -0.75 4.63 4.40 3hktA1 ASP 101 HB2 0.00 0.01 0.08 -0.04 2.71 2.76 3hktA1 ASP 101 HB3 0.01 -0.02 0.12 -0.04 2.70 2.76 3hktA1 GLY 102 H 0.00 -0.01 -0.20 -0.55 8.43 7.68 3hktA1 GLY 102 HA2 -0.06 0.13 0.48 -0.51 4.01 4.05 3hktA1 GLY 102 HA3 -0.03 -0.04 0.29 -0.51 4.01 3.71 3hktA1 GLN 103 H -0.02 0.39 -0.37 -0.55 8.47 7.92 3hktA1 GLN 103 HA -0.30 0.14 0.53 -0.75 4.36 3.97 3hktA1 GLN 103 HB2 -0.32 0.03 0.06 -0.04 2.15 1.87 3hktA1 GLN 103 HB3 -0.05 0.06 -0.11 -0.04 2.02 1.87 3hktA1 GLN 103 HG2 0.09 -0.10 -0.06 -0.04 2.40 2.28 3hktA1 GLN 103 HG3 0.19 -0.10 -0.10 -0.04 2.39 2.35 3hktA1 GLN 103 HE21 0.30 0.07 -0.00 -0.04 6.97 7.29 3hktA1 GLN 103 HE22 0.35 -0.19 0.03 -0.04 7.69 7.84 3hktA1 GLY 104 H -1.01 0.19 0.02 -0.55 8.43 7.08 3hktA1 GLY 104 HA2 -0.51 -0.04 -0.15 -0.51 4.01 2.79 3hktA1 GLY 104 HA3 -0.03 0.27 0.60 -0.51 4.01 4.33 3hktA1 SER 105 H -0.22 0.38 -0.12 -0.55 8.46 7.95 3hktA1 SER 105 HA 0.18 0.01 0.24 -0.75 4.49 4.17 3hktA1 SER 105 HB2 0.46 -0.02 -0.02 -0.04 3.95 4.34 3hktA1 SER 105 HB3 0.24 -0.08 -0.09 -0.04 3.93 3.95 3hktA1 GLU 106 H 0.19 -0.01 0.07 -0.55 8.60 8.30 3hktA1 GLU 106 HA 0.15 0.29 0.67 -0.75 4.29 4.65 3hktA1 GLU 106 HB2 0.01 -0.17 0.12 -0.04 2.09 2.01 3hktA1 GLU 106 HB3 -0.06 0.12 0.01 -0.04 1.99 2.01 3hktA1 GLU 106 HG2 0.22 0.04 -0.10 -0.04 2.34 2.46 3hktA1 GLU 106 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 3hktA1 HIS 107 H 0.09 -0.01 0.07 -0.55 8.41 8.01 3hktA1 HIS 107 HA -0.00 0.25 0.69 -0.75 4.63 4.80 3hktA1 HIS 107 HB2 0.28 -0.06 -0.02 -0.04 3.26 3.43 3hktA1 HIS 107 HB3 0.12 0.06 0.03 -0.04 3.20 3.37 3hktA1 HIS 107 HD2 -0.21 0.05 0.03 -0.04 6.97 6.79 3hktA1 HIS 107 HE1 -2.18 0.03 -0.07 -0.04 7.75 5.49 3hktA1 THR 108 H 0.05 0.30 0.28 -0.55 8.28 8.36 3hktA1 THR 108 HA -0.04 0.35 0.75 -0.75 4.39 4.70 3hktA1 THR 108 HB -0.10 -0.09 -0.46 -0.04 4.32 3.63 3hktA1 THR 108 HG23 -0.07 0.06 -0.38 -0.04 1.22 0.78 3hktA1 VAL 109 H -0.17 0.60 0.10 -0.55 8.24 8.22 3hktA1 VAL 109 HA -0.23 0.23 1.07 -0.75 4.13 4.46 3hktA1 VAL 109 HB -0.06 0.01 0.14 -0.04 2.12 2.17 3hktA1 VAL 109 HG13 -0.11 0.00 -0.01 -0.04 0.97 0.81 3hktA1 VAL 109 HG23 -0.09 0.03 -0.17 -0.04 0.95 0.68 3hktA1 ASP 110 H -0.16 0.63 0.16 -0.55 8.40 8.48 3hktA1 ASP 110 HA -0.07 -0.01 0.31 -0.75 4.63 4.10 3hktA1 ASP 110 HB2 -0.05 0.15 -0.04 -0.04 2.71 2.74 3hktA1 ASP 110 HB3 -0.02 0.03 0.23 -0.04 2.70 2.91 3hktA1 LYS 111 H -0.09 0.03 -0.46 -0.55 8.42 7.34 3hktA1 LYS 111 HA -0.07 -0.00 0.11 -0.75 4.32 3.60 3hktA1 LYS 111 HB2 -0.06 0.20 -0.02 -0.04 1.87 1.96 3hktA1 LYS 111 HB3 -0.05 0.01 0.07 -0.04 1.79 1.78 3hktA1 LYS 111 HG2 -0.05 -0.12 -0.31 -0.04 1.46 0.94 3hktA1 LYS 111 HG3 -0.04 0.04 -0.11 -0.04 1.46 1.31 3hktA1 LYS 111 HD2 -0.03 0.05 -0.04 -0.04 1.69 1.63 3hktA1 LYS 111 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.49 3hktA1 LYS 111 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.88 3hktA1 LYS 111 HE3 -0.04 -0.06 -0.09 -0.04 2.99 2.76 3hktA1 LYS 112 H -0.13 0.56 -0.67 -0.55 8.42 7.62 3hktA1 LYS 112 HA -0.18 0.07 0.58 -0.75 4.32 4.04 3hktA1 LYS 112 HB2 -0.19 0.02 0.09 -0.04 1.87 1.75 3hktA1 LYS 112 HB3 -0.26 0.05 0.16 -0.04 1.79 1.70 3hktA1 LYS 112 HG2 -0.64 0.00 -0.45 -0.04 1.46 0.34 3hktA1 LYS 112 HG3 -0.32 0.02 -0.02 -0.04 1.46 1.10 3hktA1 LYS 112 HD2 -0.27 -0.01 -0.01 -0.04 1.69 1.36 3hktA1 LYS 112 HD3 -0.49 -0.03 -0.03 -0.04 1.68 1.09 3hktA1 LYS 112 HE2 -0.52 -0.03 -0.04 -0.04 2.99 2.36 3hktA1 LYS 112 HE3 -1.45 -0.01 -0.15 -0.04 2.99 1.35 3hktA1 LYS 113 H -0.20 0.21 0.24 -0.55 8.42 8.11 3hktA1 LYS 113 HA -0.19 0.10 0.76 -0.75 4.32 4.24 3hktA1 LYS 113 HB2 -0.22 0.25 0.19 -0.04 1.87 2.06 3hktA1 LYS 113 HB3 -0.35 -0.08 0.08 -0.04 1.79 1.39 3hktA1 LYS 113 HG2 -0.22 0.03 -0.03 -0.04 1.46 1.20 3hktA1 LYS 113 HG3 -0.15 0.05 0.12 -0.04 1.46 1.44 3hktA1 LYS 113 HD2 -0.11 -0.02 0.09 -0.04 1.69 1.61 3hktA1 LYS 113 HD3 -0.32 -0.05 0.14 -0.04 1.68 1.40 3hktA1 LYS 113 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.88 3hktA1 LYS 113 HE3 -0.25 0.06 -0.02 -0.04 2.99 2.75 3hktA1 TYR 114 H 0.01 0.14 0.07 -0.55 8.29 7.96 3hktA1 TYR 114 HA -0.08 0.13 0.67 -0.75 4.56 4.53 3hktA1 TYR 114 HB2 0.03 -0.01 0.10 -0.04 3.06 3.14 3hktA1 TYR 114 HB3 0.06 0.19 0.22 -0.04 2.98 3.41 3hktA1 TYR 114 HD2 -0.50 0.02 -0.08 -0.04 7.15 6.55 3hktA1 TYR 114 HE2 -0.39 -0.02 -0.06 -0.04 6.85 6.33 3hktA1 ALA 115 H 0.19 0.29 0.34 -0.55 8.40 8.67 3hktA1 ALA 115 HA 0.05 0.27 0.34 -0.75 4.34 4.24 3hktA1 ALA 115 HB3 0.07 -0.03 0.05 -0.04 1.41 1.46 3hktA1 ALA 116 H 0.23 0.35 0.07 -0.55 8.40 8.50 3hktA1 ALA 116 HA 0.33 0.30 0.53 -0.75 4.34 4.74 3hktA1 ALA 116 HB3 0.33 -0.01 -0.07 -0.04 1.41 1.61 3hktA1 GLU 117 H 0.40 0.71 0.32 -0.55 8.60 9.48 3hktA1 GLU 117 HA 0.21 0.19 0.77 -0.75 4.29 4.71 3hktA1 GLU 117 HB2 0.29 -0.08 0.02 -0.04 2.09 2.29 3hktA1 GLU 117 HB3 0.15 0.00 0.16 -0.04 1.99 2.27 3hktA1 GLU 117 HG2 0.04 0.13 -0.20 -0.04 2.34 2.28 3hktA1 GLU 117 HG3 -0.06 0.04 -0.13 -0.04 2.34 2.14 3hktA1 LEU 118 H 0.09 0.75 0.33 -0.55 8.37 8.99 3hktA1 LEU 118 HA -0.40 0.18 0.94 -0.75 4.35 4.32 3hktA1 LEU 118 HB2 -0.14 -0.05 0.05 -0.04 1.64 1.46 3hktA1 LEU 118 HB3 -0.02 0.05 0.21 -0.04 1.64 1.85 3hktA1 LEU 118 HG -0.17 -0.01 -0.25 -0.04 1.64 1.18 3hktA1 LEU 118 HD13 -0.81 0.02 -0.03 -0.04 0.93 0.07 3hktA1 LEU 118 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 3hktA1 HIS 119 H -0.35 0.85 0.45 -0.55 8.41 8.81 3hktA1 HIS 119 HA 0.04 0.27 0.94 -0.75 4.63 5.14 3hktA1 HIS 119 HB2 -0.62 -0.02 0.07 -0.04 3.26 2.65 3hktA1 HIS 119 HB3 0.04 -0.02 -0.14 -0.04 3.20 3.04 3hktA1 HIS 119 HD2 0.35 0.14 -0.06 -0.04 6.97 7.35 3hktA1 HIS 119 HE1 0.08 0.02 -0.08 -0.04 7.75 7.73 3hktA1 LEU 120 H 0.11 0.55 0.22 -0.55 8.37 8.70 3hktA1 LEU 120 HA 0.04 0.15 1.03 -0.75 4.35 4.82 3hktA1 LEU 120 HB2 0.19 0.01 0.24 -0.04 1.64 2.04 3hktA1 LEU 120 HB3 0.04 -0.01 0.00 -0.04 1.64 1.63 3hktA1 LEU 120 HG -0.04 -0.03 -0.17 -0.04 1.64 1.36 3hktA1 LEU 120 HD13 0.08 0.04 -0.07 -0.04 0.93 0.93 3hktA1 LEU 120 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 3hktA1 VAL 121 H -0.08 0.73 0.43 -0.55 8.24 8.78 3hktA1 VAL 121 HA -0.00 0.15 0.62 -0.75 4.13 4.14 3hktA1 VAL 121 HB 0.09 -0.03 0.15 -0.04 2.12 2.29 3hktA1 VAL 121 HG13 0.23 -0.00 -0.18 -0.04 0.97 0.98 3hktA1 VAL 121 HG23 0.18 0.02 -0.19 -0.04 0.95 0.92 3hktA1 HIS 122 H 0.19 0.60 0.36 -0.55 8.41 9.02 3hktA1 HIS 122 HA 0.12 0.27 0.96 -0.75 4.63 5.23 3hktA1 HIS 122 HB2 0.05 -0.01 -0.03 -0.04 3.26 3.23 3hktA1 HIS 122 HB3 0.05 -0.05 -0.54 -0.04 3.20 2.62 3hktA1 HIS 122 HD2 0.07 0.00 -0.25 -0.04 6.97 6.74 3hktA1 HIS 122 HE1 0.05 -0.04 -0.09 -0.04 7.75 7.63 3hktA1 TRP 123 H 0.02 0.59 0.28 -0.55 7.97 8.32 3hktA1 TRP 123 HA 0.18 0.33 1.16 -0.75 4.62 5.54 3hktA1 TRP 123 HB2 0.06 0.08 -0.01 -0.04 3.23 3.32 3hktA1 TRP 123 HB3 0.22 -0.03 -0.02 -0.04 3.23 3.35 3hktA1 TRP 123 HD1 0.26 -0.01 -0.01 -0.04 7.22 7.42 3hktA1 TRP 123 HE1 0.10 0.03 -0.06 -0.04 10.20 10.23 3hktA1 TRP 123 HE3 0.05 0.24 -0.61 -0.04 7.59 7.22 3hktA1 TRP 123 HZ2 0.07 0.20 0.02 -0.04 7.44 7.68 3hktA1 TRP 123 HZ3 0.03 -0.08 -0.34 -0.04 7.13 6.69 3hktA1 TRP 123 HH2 0.04 0.14 -0.09 -0.04 7.19 7.24 3hktA1 ASN 124 H 0.17 0.93 0.34 -0.55 8.53 9.42 3hktA1 ASN 124 HA -0.84 0.16 0.60 -0.75 4.76 3.93 3hktA1 ASN 124 HB2 -0.36 0.26 0.16 -0.04 2.88 2.89 3hktA1 ASN 124 HB3 0.20 -0.10 0.24 -0.04 2.79 3.09 3hktA1 ASN 124 HD21 -0.18 -0.05 0.00 -0.04 7.03 6.76 3hktA1 ASN 124 HD22 0.01 0.43 0.06 -0.04 7.74 8.20 3hktA1 THR 125 H -0.39 0.56 0.42 -0.55 8.28 8.31 3hktA1 THR 125 HA -0.03 0.06 0.30 -0.75 4.39 3.97 3hktA1 THR 125 HB -0.17 0.01 0.08 -0.04 4.32 4.20 3hktA1 THR 125 HG23 -0.52 0.07 0.01 -0.04 1.22 0.73 3hktA1 LYS 126 H -0.28 0.13 -0.21 -0.55 8.42 7.50 3hktA1 LYS 126 HA -0.16 0.07 0.49 -0.75 4.32 3.96 3hktA1 LYS 126 HB2 -0.28 0.01 0.11 -0.04 1.87 1.67 3hktA1 LYS 126 HB3 -0.30 -0.05 0.09 -0.04 1.79 1.50 3hktA1 LYS 126 HG2 -1.11 0.02 -0.12 -0.04 1.46 0.21 3hktA1 LYS 126 HG3 -1.14 0.02 -0.23 -0.04 1.46 0.07 3hktA1 LYS 126 HD2 -0.27 -0.03 -0.02 -0.04 1.69 1.33 3hktA1 LYS 126 HD3 -0.36 0.06 -0.05 -0.04 1.68 1.29 3hktA1 LYS 126 HE2 -0.29 0.01 -0.05 -0.04 2.99 2.62 3hktA1 LYS 126 HE3 -0.17 -0.03 -0.02 -0.04 2.99 2.73 3hktA1 TYR 127 H 0.01 0.39 -0.49 -0.55 8.29 7.66 3hktA1 TYR 127 HA 0.03 0.19 0.79 -0.75 4.56 4.82 3hktA1 TYR 127 HB2 0.10 0.14 0.02 -0.04 3.06 3.27 3hktA1 TYR 127 HB3 0.00 -0.08 -0.03 -0.04 2.98 2.83 3hktA1 TYR 127 HD2 0.00 0.06 -0.00 -0.04 7.15 7.17 3hktA1 TYR 127 HE2 -0.02 0.05 -0.15 -0.04 6.85 6.69 3hktA1 GLY 128 H 0.29 0.39 -0.14 -0.55 8.43 8.43 3hktA1 GLY 128 HA2 0.22 0.05 0.35 -0.51 4.01 4.11 3hktA1 GLY 128 HA3 0.11 0.06 0.18 -0.51 4.01 3.85 3hktA1 ASP 129 H -0.06 0.49 -0.08 -0.55 8.40 8.21 3hktA1 ASP 129 HA -1.08 0.19 0.44 -0.75 4.63 3.43 3hktA1 ASP 129 HB2 -0.31 -0.10 0.19 -0.04 2.71 2.45 3hktA1 ASP 129 HB3 -0.17 0.18 0.02 -0.04 2.70 2.69 3hktA1 PHE 130 H -0.79 0.21 0.12 -0.55 8.34 7.32 3hktA1 PHE 130 HA -0.60 0.12 0.40 -0.75 4.62 3.79 3hktA1 PHE 130 HB2 -0.79 0.06 0.09 -0.04 3.15 2.47 3hktA1 PHE 130 HB3 -0.38 -0.02 0.10 -0.04 3.06 2.73 3hktA1 PHE 130 HD2 -0.04 -0.00 -0.15 -0.04 7.28 7.04 3hktA1 PHE 130 HE2 0.02 0.02 -0.13 -0.04 7.38 7.26 3hktA1 PHE 130 HZ 0.00 0.02 -0.10 -0.04 7.32 7.20 3hktA1 GLY 131 H -0.12 0.09 -0.08 -0.55 8.43 7.78 3hktA1 GLY 131 HA2 -0.08 0.10 0.31 -0.51 4.01 3.83 3hktA1 GLY 131 HA3 -0.06 0.06 0.26 -0.51 4.01 3.75 3hktA1 LYS 132 H -0.16 0.04 -0.37 -0.55 8.42 7.37 3hktA1 LYS 132 HA -0.12 0.11 0.56 -0.75 4.32 4.12 3hktA1 LYS 132 HB2 -0.05 0.10 0.10 -0.04 1.87 1.99 3hktA1 LYS 132 HB3 -0.04 0.03 -0.01 -0.04 1.79 1.73 3hktA1 LYS 132 HG2 -0.06 -0.14 0.01 -0.04 1.46 1.22 3hktA1 LYS 132 HG3 -0.01 0.09 0.06 -0.04 1.46 1.56 3hktA1 LYS 132 HD2 -0.04 0.03 0.02 -0.04 1.69 1.67 3hktA1 LYS 132 HD3 -0.06 -0.00 -0.05 -0.04 1.68 1.53 3hktA1 LYS 132 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3hktA1 LYS 132 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.88 3hktA1 ALA 133 H -0.20 0.31 -0.12 -0.55 8.40 7.84 3hktA1 ALA 133 HA -0.35 0.06 0.60 -0.75 4.34 3.90 3hktA1 ALA 133 HB3 0.10 0.04 0.13 -0.04 1.41 1.65 3hktA1 VAL 134 H -0.42 0.47 -0.18 -0.55 8.24 7.56 3hktA1 VAL 134 HA -0.25 0.05 0.38 -0.75 4.13 3.55 3hktA1 VAL 134 HB -0.20 -0.06 0.05 -0.04 2.12 1.87 3hktA1 VAL 134 HG13 -0.75 0.02 -0.04 -0.04 0.97 0.16 3hktA1 VAL 134 HG23 -0.20 0.03 -0.03 -0.04 0.95 0.71 3hktA1 GLN 135 H -0.23 0.22 -0.83 -0.55 8.47 7.09 3hktA1 GLN 135 HA -0.12 0.11 0.55 -0.75 4.36 4.14 3hktA1 GLN 135 HB2 -0.17 0.22 0.09 -0.04 2.15 2.25 3hktA1 GLN 135 HB3 -0.11 -0.07 0.14 -0.04 2.02 1.95 3hktA1 GLN 135 HG2 -0.08 -0.04 -0.04 -0.04 2.40 2.20 3hktA1 GLN 135 HG3 -0.13 0.04 -0.07 -0.04 2.39 2.19 3hktA1 GLN 135 HE21 -0.06 -0.13 -0.07 -0.04 6.97 6.67 3hktA1 GLN 135 HE22 -0.10 0.51 0.05 -0.04 7.69 8.11 3hktA1 GLN 136 H -0.24 0.46 -0.27 -0.55 8.47 7.88 3hktA1 GLN 136 HA -0.17 0.21 0.94 -0.75 4.36 4.58 3hktA1 GLN 136 HB2 -0.43 -0.06 0.00 -0.04 2.15 1.62 3hktA1 GLN 136 HB3 -0.33 -0.05 0.07 -0.04 2.02 1.68 3hktA1 GLN 136 HG2 -0.69 0.10 0.06 -0.04 2.40 1.83 3hktA1 GLN 136 HG3 -2.46 -0.07 -0.03 -0.04 2.39 -0.22 3hktA1 GLN 136 HE21 -0.16 -0.06 -0.06 -0.04 6.97 6.65 3hktA1 GLN 136 HE22 -0.31 0.29 -0.02 -0.04 7.69 7.61 3hktA1 PRO 137 HA -0.01 0.32 0.63 -0.51 4.44 4.87 3hktA1 PRO 137 HB2 0.02 0.02 -0.01 -0.04 2.28 2.28 3hktA1 PRO 137 HB3 0.01 0.06 0.14 -0.04 2.02 2.18 3hktA1 PRO 137 HG2 0.03 -0.04 0.09 -0.04 2.03 2.06 3hktA1 PRO 137 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 3hktA1 PRO 137 HD2 -0.05 0.05 0.26 -0.04 3.68 3.90 3hktA1 PRO 137 HD3 -0.03 0.17 0.18 -0.04 3.65 3.93 3hktA1 ASP 138 H 0.05 0.05 -0.22 -0.55 8.40 7.74 3hktA1 ASP 138 HA 0.09 0.28 0.79 -0.75 4.63 5.04 3hktA1 ASP 138 HB2 0.19 -0.01 0.13 -0.04 2.71 2.98 3hktA1 ASP 138 HB3 0.10 0.02 -0.03 -0.04 2.70 2.75 3hktA1 GLY 139 H 0.01 0.49 -0.28 -0.55 8.43 8.11 3hktA1 GLY 139 HA2 0.18 -0.10 0.38 -0.51 4.01 3.95 3hktA1 GLY 139 HA3 -0.06 0.49 0.41 -0.51 4.01 4.34 3hktA1 LEU 140 H 0.06 0.73 0.12 -0.55 8.37 8.73 3hktA1 LEU 140 HA 0.28 0.20 1.18 -0.75 4.35 5.26 3hktA1 LEU 140 HB2 -0.07 -0.00 -0.16 -0.04 1.64 1.37 3hktA1 LEU 140 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.54 3hktA1 LEU 140 HG -0.11 0.02 -0.30 -0.04 1.64 1.20 3hktA1 LEU 140 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.72 3hktA1 LEU 140 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 3hktA1 ALA 141 H 0.14 0.71 0.27 -0.55 8.40 8.97 3hktA1 ALA 141 HA -0.34 0.35 0.80 -0.75 4.34 4.40 3hktA1 ALA 141 HB3 -0.72 -0.02 -0.04 -0.04 1.41 0.60 3hktA1 VAL 142 H -0.52 0.51 0.18 -0.55 8.24 7.86 3hktA1 VAL 142 HA -0.07 0.32 1.14 -0.75 4.13 4.77 3hktA1 VAL 142 HB -1.79 -0.03 -0.01 -0.04 2.12 0.24 3hktA1 VAL 142 HG13 -0.24 -0.00 -0.28 -0.04 0.97 0.41 3hktA1 VAL 142 HG23 -0.43 -0.02 -0.25 -0.04 0.95 0.21 3hktA1 LEU 143 H 0.12 0.57 0.26 -0.55 8.37 8.77 3hktA1 LEU 143 HA 0.00 0.26 0.88 -0.75 4.35 4.74 3hktA1 LEU 143 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 3hktA1 LEU 143 HB3 0.16 -0.09 0.22 -0.04 1.64 1.88 3hktA1 LEU 143 HG 0.02 0.01 -0.18 -0.04 1.64 1.46 3hktA1 LEU 143 HD13 -0.09 0.05 -0.03 -0.04 0.93 0.81 3hktA1 LEU 143 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 3hktA1 GLY 144 H 0.19 0.69 0.38 -0.55 8.43 9.14 3hktA1 GLY 144 HA2 0.35 0.33 0.95 -0.51 4.01 5.12 3hktA1 GLY 144 HA3 0.25 -0.07 0.36 -0.51 4.01 4.04 3hktA1 ILE 145 H 0.03 0.67 0.36 -0.55 8.25 8.75 3hktA1 ILE 145 HA -0.12 0.15 0.94 -0.75 4.18 4.39 3hktA1 ILE 145 HB 0.00 -0.07 0.13 -0.04 1.89 1.90 3hktA1 ILE 145 HG12 -0.01 0.05 -0.11 -0.04 1.49 1.38 3hktA1 ILE 145 HG13 0.01 -0.05 -0.48 -0.04 1.21 0.65 3hktA1 ILE 145 HG23 0.02 0.07 0.00 -0.04 0.93 0.99 3hktA1 ILE 145 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 3hktA1 PHE 146 H -0.14 0.25 0.12 -0.55 8.34 8.03 3hktA1 PHE 146 HA -0.03 0.13 0.79 -0.75 4.62 4.77 3hktA1 PHE 146 HB2 -0.57 0.01 0.04 -0.04 3.15 2.59 3hktA1 PHE 146 HB3 -1.03 -0.00 0.01 -0.04 3.06 2.00 3hktA1 PHE 146 HD2 -0.06 0.08 -0.02 -0.04 7.28 7.25 3hktA1 PHE 146 HE2 0.24 0.07 -0.14 -0.04 7.38 7.51 3hktA1 PHE 146 HZ 0.13 -0.05 -0.30 -0.04 7.32 7.06 3hktA1 LEU 147 H 0.22 0.60 0.33 -0.55 8.37 8.98 3hktA1 LEU 147 HA 0.11 0.37 0.96 -0.75 4.35 5.03 3hktA1 LEU 147 HB2 0.20 -0.07 0.01 -0.04 1.64 1.74 3hktA1 LEU 147 HB3 0.09 -0.01 -0.12 -0.04 1.64 1.56 3hktA1 LEU 147 HG 0.15 0.05 -0.16 -0.04 1.64 1.64 3hktA1 LEU 147 HD13 0.31 -0.00 -0.35 -0.04 0.93 0.84 3hktA1 LEU 147 HD23 0.14 -0.02 -0.17 -0.04 0.89 0.80 3hktA1 LYS 148 H 0.11 0.66 0.30 -0.55 8.42 8.93 3hktA1 LYS 148 HA 0.16 0.07 0.80 -0.75 4.32 4.59 3hktA1 LYS 148 HB2 0.12 0.01 0.14 -0.04 1.87 2.10 3hktA1 LYS 148 HB3 0.34 0.02 0.04 -0.04 1.79 2.14 3hktA1 LYS 148 HG2 0.12 0.09 -0.13 -0.04 1.46 1.50 3hktA1 LYS 148 HG3 0.08 -0.08 -0.24 -0.04 1.46 1.18 3hktA1 LYS 148 HD2 0.08 0.03 -0.07 -0.04 1.69 1.69 3hktA1 LYS 148 HD3 0.16 0.01 -0.05 -0.04 1.68 1.77 3hktA1 LYS 148 HE2 0.08 0.06 -0.15 -0.04 2.99 2.95 3hktA1 LYS 148 HE3 0.06 -0.07 -0.15 -0.04 2.99 2.78 3hktA1 VAL 149 H 0.04 0.17 0.17 -0.55 8.24 8.07 3hktA1 VAL 149 HA -0.00 0.30 0.76 -0.75 4.13 4.43 3hktA1 VAL 149 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 3hktA1 VAL 149 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.77 3hktA1 VAL 149 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 3hktA1 GLY 150 H -0.01 0.67 0.13 -0.55 8.43 8.68 3hktA1 GLY 150 HA2 0.00 0.05 0.47 -0.51 4.01 4.02 3hktA1 GLY 150 HA3 0.01 0.00 0.31 -0.51 4.01 3.82 3hktA1 SER 151 H 0.01 0.14 0.04 -0.55 8.46 8.10 3hktA1 SER 151 HA -0.00 0.08 0.64 -0.75 4.49 4.45 3hktA1 SER 151 HB2 0.01 0.07 0.03 -0.04 3.95 4.01 3hktA1 SER 151 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 3hktA1 ALA 152 H -0.00 0.11 0.11 -0.55 8.40 8.07 3hktA1 ALA 152 HA -0.01 -0.21 0.33 -0.75 4.34 3.70 3hktA1 ALA 152 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 3hktA1 LYS 153 H 0.01 0.00 0.22 -0.55 8.42 8.09 3hktA1 LYS 153 HA 0.03 0.27 0.90 -0.75 4.32 4.77 3hktA1 LYS 153 HB2 0.04 0.41 0.23 -0.04 1.87 2.50 3hktA1 LYS 153 HB3 0.05 -0.16 0.22 -0.04 1.79 1.87 3hktA1 LYS 153 HG2 0.09 0.04 -0.00 -0.04 1.46 1.55 3hktA1 LYS 153 HG3 0.08 -0.18 -0.03 -0.04 1.46 1.30 3hktA1 LYS 153 HD2 0.04 -0.03 0.14 -0.04 1.69 1.80 3hktA1 LYS 153 HD3 0.04 0.06 0.07 -0.04 1.68 1.81 3hktA1 LYS 153 HE2 0.06 0.00 -0.14 -0.04 2.99 2.87 3hktA1 LYS 153 HE3 0.05 0.23 0.01 -0.04 2.99 3.24 3hktA1 PRO 154 HA 0.05 0.03 0.29 -0.51 4.44 4.30 3hktA1 PRO 154 HB2 0.04 0.07 0.02 -0.04 2.28 2.37 3hktA1 PRO 154 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 3hktA1 PRO 154 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 3hktA1 PRO 154 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 3hktA1 PRO 154 HD2 0.04 0.12 0.22 -0.04 3.68 4.02 3hktA1 PRO 154 HD3 0.03 0.38 0.29 -0.04 3.65 4.30 3hktA1 GLY 155 H 0.07 0.23 -0.19 -0.55 8.43 8.00 3hktA1 GLY 155 HA2 0.11 0.06 0.40 -0.51 4.01 4.07 3hktA1 GLY 155 HA3 0.09 0.20 0.29 -0.51 4.01 4.08 3hktA1 LEU 156 H 0.14 0.30 -0.47 -0.55 8.37 7.80 3hktA1 LEU 156 HA 0.32 0.14 0.68 -0.75 4.35 4.74 3hktA1 LEU 156 HB2 0.16 0.04 0.02 -0.04 1.64 1.82 3hktA1 LEU 156 HB3 0.09 0.11 0.05 -0.04 1.64 1.85 3hktA1 LEU 156 HG 0.09 -0.07 -0.10 -0.04 1.64 1.52 3hktA1 LEU 156 HD13 0.30 0.01 -0.02 -0.04 0.93 1.17 3hktA1 LEU 156 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.72 3hktA1 GLN 157 H 0.13 0.45 -0.15 -0.55 8.47 8.35 3hktA1 GLN 157 HA 0.06 -0.00 0.20 -0.75 4.36 3.86 3hktA1 GLN 157 HB2 0.05 -0.01 0.12 -0.04 2.15 2.27 3hktA1 GLN 157 HB3 0.08 0.12 0.13 -0.04 2.02 2.31 3hktA1 GLN 157 HG2 0.03 0.02 -0.01 -0.04 2.40 2.40 3hktA1 GLN 157 HG3 0.04 0.01 -0.10 -0.04 2.39 2.30 3hktA1 GLN 157 HE21 -0.01 0.03 -0.08 -0.04 6.97 6.87 3hktA1 GLN 157 HE22 0.01 0.04 -0.05 -0.04 7.69 7.65 3hktA1 LYS 158 H 0.22 0.19 -0.26 -0.55 8.42 8.01 3hktA1 LYS 158 HA 0.14 0.07 0.36 -0.75 4.32 4.13 3hktA1 LYS 158 HB2 0.39 0.02 -0.02 -0.04 1.87 2.23 3hktA1 LYS 158 HB3 0.25 0.06 -0.13 -0.04 1.79 1.94 3hktA1 LYS 158 HG2 0.11 0.00 -0.01 -0.04 1.46 1.53 3hktA1 LYS 158 HG3 0.15 -0.01 0.00 -0.04 1.46 1.56 3hktA1 LYS 158 HD2 0.24 -0.01 -0.04 -0.04 1.69 1.85 3hktA1 LYS 158 HD3 0.05 0.04 -0.05 -0.04 1.68 1.67 3hktA1 LYS 158 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 3hktA1 LYS 158 HE3 0.07 -0.03 0.01 -0.04 2.99 2.99 3hktA1 VAL 159 H 0.18 0.17 -0.32 -0.55 8.24 7.72 3hktA1 VAL 159 HA -0.18 0.07 0.52 -0.75 4.13 3.78 3hktA1 VAL 159 HB 0.14 0.17 0.09 -0.04 2.12 2.48 3hktA1 VAL 159 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.78 3hktA1 VAL 159 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.76 3hktA1 VAL 160 H 0.05 0.37 -0.16 -0.55 8.24 7.95 3hktA1 VAL 160 HA -0.07 0.05 0.31 -0.75 4.13 3.66 3hktA1 VAL 160 HB 0.02 0.03 0.12 -0.04 2.12 2.25 3hktA1 VAL 160 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 3hktA1 VAL 160 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.91 3hktA1 ASP 161 H 0.01 0.53 -0.15 -0.55 8.40 8.24 3hktA1 ASP 161 HA -0.03 0.03 0.41 -0.75 4.63 4.28 3hktA1 ASP 161 HB2 0.04 0.10 0.06 -0.04 2.71 2.87 3hktA1 ASP 161 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.62 3hktA1 VAL 162 H -0.08 0.35 -0.36 -0.55 8.24 7.61 3hktA1 VAL 162 HA -0.05 0.08 0.55 -0.75 4.13 3.95 3hktA1 VAL 162 HB 0.06 0.10 0.08 -0.04 2.12 2.32 3hktA1 VAL 162 HG13 -0.55 0.04 -0.10 -0.04 0.97 0.32 3hktA1 VAL 162 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 3hktA1 LEU 163 H -0.21 0.32 -0.44 -0.55 8.37 7.49 3hktA1 LEU 163 HA -0.31 0.02 0.13 -0.75 4.35 3.43 3hktA1 LEU 163 HB2 -0.23 0.11 -0.01 -0.04 1.64 1.47 3hktA1 LEU 163 HB3 -0.30 0.03 -0.08 -0.04 1.64 1.25 3hktA1 LEU 163 HG -0.51 0.25 0.01 -0.04 1.64 1.35 3hktA1 LEU 163 HD13 -0.52 -0.01 -0.14 -0.04 0.93 0.22 3hktA1 LEU 163 HD23 -1.29 -0.03 -0.11 -0.04 0.89 -0.58 3hktA1 ASP 164 H -0.10 0.22 -0.22 -0.55 8.40 7.75 3hktA1 ASP 164 HA -0.07 0.07 0.42 -0.75 4.63 4.29 3hktA1 ASP 164 HB2 -0.05 0.06 0.01 -0.04 2.71 2.69 3hktA1 ASP 164 HB3 -0.04 -0.02 -0.02 -0.04 2.70 2.58 3hktA1 SER 165 H -0.10 0.43 -0.46 -0.55 8.46 7.78 3hktA1 SER 165 HA -0.05 0.09 0.52 -0.75 4.49 4.31 3hktA1 SER 165 HB2 -0.04 -0.05 0.11 -0.04 3.95 3.92 3hktA1 SER 165 HB3 -0.05 -0.05 0.03 -0.04 3.93 3.82 3hktA1 ILE 166 H -0.11 0.42 -0.33 -0.55 8.25 7.68 3hktA1 ILE 166 HA -0.06 0.10 0.58 -0.75 4.18 4.05 3hktA1 ILE 166 HB -0.08 -0.00 -0.00 -0.04 1.89 1.77 3hktA1 ILE 166 HG12 -0.25 -0.01 -0.23 -0.04 1.49 0.96 3hktA1 ILE 166 HG13 -0.21 0.18 -0.09 -0.04 1.21 1.05 3hktA1 ILE 166 HG23 -0.10 -0.01 -0.41 -0.04 0.93 0.38 3hktA1 ILE 166 HD13 -0.24 -0.03 -0.22 -0.04 0.88 0.36 3hktA1 LYS 167 H -0.06 0.17 -0.20 -0.55 8.42 7.78 3hktA1 LYS 167 HA -0.05 0.06 0.33 -0.75 4.32 3.90 3hktA1 LYS 167 HB2 -0.04 0.12 0.11 -0.04 1.87 2.02 3hktA1 LYS 167 HB3 -0.03 -0.08 0.06 -0.04 1.79 1.70 3hktA1 LYS 167 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 3hktA1 LYS 167 HG3 -0.03 0.07 0.02 -0.04 1.46 1.47 3hktA1 LYS 167 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3hktA1 LYS 167 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 3hktA1 LYS 167 HE2 -0.01 0.12 -0.02 -0.04 2.99 3.05 3hktA1 LYS 167 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.93 3hktA1 THR 168 H -0.03 0.01 -0.19 -0.55 8.28 7.53 3hktA1 THR 168 HA -0.00 0.34 0.83 -0.75 4.39 4.81 3hktA1 THR 168 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 3hktA1 THR 168 HG23 -0.00 -0.02 -0.27 -0.04 1.22 0.88 3hktA1 LYS 169 H -0.01 0.61 0.03 -0.55 8.42 8.51 3hktA1 LYS 169 HA -0.03 -0.05 0.32 -0.75 4.32 3.80 3hktA1 LYS 169 HB2 -0.04 0.30 -0.06 -0.04 1.87 2.03 3hktA1 LYS 169 HB3 -0.03 -0.17 -0.12 -0.04 1.79 1.42 3hktA1 LYS 169 HG2 -0.06 -0.05 -0.27 -0.04 1.46 1.04 3hktA1 LYS 169 HG3 -0.11 -0.04 -0.32 -0.04 1.46 0.95 3hktA1 LYS 169 HD2 -0.14 -0.01 -0.05 -0.04 1.69 1.45 3hktA1 LYS 169 HD3 -0.16 0.15 0.04 -0.04 1.68 1.67 3hktA1 LYS 169 HE2 -0.04 -0.10 -0.06 -0.04 2.99 2.74 3hktA1 LYS 169 HE3 -0.06 -0.04 -0.03 -0.04 2.99 2.82 3hktA1 GLY 170 H -0.03 0.73 0.38 -0.55 8.43 8.96 3hktA1 GLY 170 HA2 -0.03 -0.03 0.40 -0.51 4.01 3.84 3hktA1 GLY 170 HA3 -0.03 0.05 0.63 -0.51 4.01 4.15 3hktA1 LYS 171 H -0.03 0.50 -0.09 -0.55 8.42 8.25 3hktA1 LYS 171 HA -0.03 0.06 0.69 -0.75 4.32 4.30 3hktA1 LYS 171 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 3hktA1 LYS 171 HB3 -0.04 0.11 0.18 -0.04 1.79 2.00 3hktA1 LYS 171 HG2 -0.02 0.09 -0.08 -0.04 1.46 1.40 3hktA1 LYS 171 HG3 -0.03 -0.23 -0.01 -0.04 1.46 1.15 3hktA1 LYS 171 HD2 -0.03 0.06 0.09 -0.04 1.69 1.78 3hktA1 LYS 171 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 3hktA1 LYS 171 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 3hktA1 LYS 171 HE3 -0.02 -0.08 0.01 -0.04 2.99 2.86 3hktA1 SER 172 H -0.03 0.29 0.34 -0.55 8.46 8.51 3hktA1 SER 172 HA -0.06 0.16 0.78 -0.75 4.49 4.61 3hktA1 SER 172 HB2 -0.04 0.08 0.12 -0.04 3.95 4.07 3hktA1 SER 172 HB3 -0.03 -0.02 -0.04 -0.04 3.93 3.80 3hktA1 ALA 173 H -0.07 0.49 0.35 -0.55 8.40 8.63 3hktA1 ALA 173 HA -0.02 0.13 0.86 -0.75 4.34 4.55 3hktA1 ALA 173 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 3hktA1 ASP 174 H 0.01 0.11 0.19 -0.55 8.40 8.17 3hktA1 ASP 174 HA 0.03 0.16 0.79 -0.75 4.63 4.86 3hktA1 ASP 174 HB2 0.02 -0.02 0.19 -0.04 2.71 2.86 3hktA1 ASP 174 HB3 0.02 -0.02 0.11 -0.04 2.70 2.77 3hktA1 PHE 175 H 0.07 0.69 0.09 -0.55 8.34 8.63 3hktA1 PHE 175 HA -0.04 0.17 0.62 -0.75 4.62 4.62 3hktA1 PHE 175 HB2 -0.10 0.02 -0.45 -0.04 3.15 2.59 3hktA1 PHE 175 HB3 -0.14 -0.09 -0.20 -0.04 3.06 2.59 3hktA1 PHE 175 HD2 -0.14 0.05 -0.04 -0.04 7.28 7.11 3hktA1 PHE 175 HE2 -0.44 0.04 -0.13 -0.04 7.38 6.80 3hktA1 PHE 175 HZ -0.35 -0.14 -0.42 -0.04 7.32 6.37 3hktA1 THR 176 H -0.06 0.10 -0.05 -0.55 8.28 7.73 3hktA1 THR 176 HA -0.08 0.36 0.51 -0.75 4.39 4.43 3hktA1 THR 176 HB -0.03 -0.01 0.11 -0.04 4.32 4.34 3hktA1 THR 176 HG23 -0.02 0.02 0.11 -0.04 1.22 1.29 3hktA1 ASN 177 H -0.04 0.20 0.20 -0.55 8.53 8.34 3hktA1 ASN 177 HA -0.02 0.06 0.32 -0.75 4.76 4.37 3hktA1 ASN 177 HB2 -0.05 0.12 0.05 -0.04 2.88 2.95 3hktA1 ASN 177 HB3 -0.03 -0.01 0.15 -0.04 2.79 2.86 3hktA1 ASN 177 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 3hktA1 ASN 177 HD22 -0.01 0.04 0.04 -0.04 7.74 7.77 3hktA1 PHE 178 H -0.01 0.06 -0.27 -0.55 8.34 7.56 3hktA1 PHE 178 HA -0.10 0.17 0.87 -0.75 4.62 4.80 3hktA1 PHE 178 HB2 -0.70 0.07 -0.18 -0.04 3.15 2.30 3hktA1 PHE 178 HB3 -0.15 -0.00 -0.07 -0.04 3.06 2.80 3hktA1 PHE 178 HD2 0.24 -0.01 -0.19 -0.04 7.28 7.27 3hktA1 PHE 178 HE2 0.32 -0.01 -0.12 -0.04 7.38 7.52 3hktA1 PHE 178 HZ 0.23 0.06 -0.06 -0.04 7.32 7.51 3hktA1 ASP 179 H -0.80 0.19 0.08 -0.55 8.40 7.32 3hktA1 ASP 179 HA -0.11 0.26 0.82 -0.75 4.63 4.85 3hktA1 ASP 179 HB2 -0.12 0.11 -0.03 -0.04 2.71 2.63 3hktA1 ASP 179 HB3 -0.25 -0.00 0.18 -0.04 2.70 2.59 3hktA1 PRO 180 HA 0.02 0.14 0.36 -0.51 4.44 4.44 3hktA1 PRO 180 HB2 -0.12 0.04 -0.04 -0.04 2.28 2.12 3hktA1 PRO 180 HB3 0.22 0.06 -0.00 -0.04 2.02 2.25 3hktA1 PRO 180 HG2 -0.32 0.01 -0.00 -0.04 2.03 1.67 3hktA1 PRO 180 HG3 -0.39 0.05 -0.01 -0.04 2.03 1.64 3hktA1 PRO 180 HD2 0.02 0.16 0.24 -0.04 3.68 4.05 3hktA1 PRO 180 HD3 0.27 0.32 0.13 -0.04 3.65 4.33 3hktA1 ARG 181 H 0.02 0.16 -0.36 -0.55 8.46 7.72 3hktA1 ARG 181 HA 0.11 0.10 0.43 -0.75 4.34 4.23 3hktA1 ARG 181 HB2 0.01 0.02 -0.04 -0.04 1.90 1.85 3hktA1 ARG 181 HB3 0.02 0.06 0.02 -0.04 1.80 1.86 3hktA1 ARG 181 HG2 0.08 0.01 -0.04 -0.04 1.67 1.69 3hktA1 ARG 181 HG3 0.17 -0.02 -0.05 -0.04 1.67 1.73 3hktA1 ARG 181 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 3hktA1 ARG 181 HD3 0.05 -0.15 -0.21 -0.04 3.22 2.88 3hktA1 GLY 182 H -0.06 0.30 -0.41 -0.55 8.43 7.71 3hktA1 GLY 182 HA2 0.01 0.10 0.45 -0.51 4.01 4.05 3hktA1 GLY 182 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 3hktA1 LEU 183 H 0.03 0.39 -0.59 -0.55 8.37 7.66 3hktA1 LEU 183 HA 0.08 0.09 0.69 -0.75 4.35 4.46 3hktA1 LEU 183 HB2 -0.03 0.14 -0.01 -0.04 1.64 1.70 3hktA1 LEU 183 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 3hktA1 LEU 183 HG 0.15 -0.05 -0.17 -0.04 1.64 1.52 3hktA1 LEU 183 HD13 -0.34 -0.01 -0.07 -0.04 0.93 0.47 3hktA1 LEU 183 HD23 0.30 0.00 -0.31 -0.04 0.89 0.85 3hktA1 LEU 184 H 0.03 0.17 -0.24 -0.55 8.37 7.79 3hktA1 LEU 184 HA 0.01 0.12 0.61 -0.75 4.35 4.35 3hktA1 LEU 184 HB2 -0.00 0.04 0.06 -0.04 1.64 1.69 3hktA1 LEU 184 HB3 -0.02 0.12 0.05 -0.04 1.64 1.76 3hktA1 LEU 184 HG 0.05 -0.05 0.07 -0.04 1.64 1.67 3hktA1 LEU 184 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 3hktA1 LEU 184 HD23 0.06 -0.02 -0.15 -0.04 0.89 0.75 3hktA1 PRO 185 HA 0.01 0.09 0.66 -0.51 4.44 4.68 3hktA1 PRO 185 HB2 -0.01 -0.17 0.03 -0.04 2.28 2.08 3hktA1 PRO 185 HB3 0.01 0.10 -0.16 -0.04 2.02 1.93 3hktA1 PRO 185 HG2 -0.02 0.22 0.03 -0.04 2.03 2.22 3hktA1 PRO 185 HG3 -0.01 0.22 0.08 -0.04 2.03 2.28 3hktA1 PRO 185 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 3hktA1 PRO 185 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 3hktA1 GLU 186 H -0.01 0.09 0.10 -0.55 8.60 8.23 3hktA1 GLU 186 HA -0.02 0.11 0.47 -0.75 4.29 4.09 3hktA1 GLU 186 HB2 -0.03 -0.05 0.07 -0.04 2.09 2.03 3hktA1 GLU 186 HB3 -0.03 -0.00 -0.02 -0.04 1.99 1.90 3hktA1 GLU 186 HG2 -0.01 0.03 0.04 -0.04 2.34 2.35 3hktA1 GLU 186 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.37 3hktA1 SER 187 H -0.04 0.06 -0.09 -0.55 8.46 7.84 3hktA1 SER 187 HA -0.06 0.13 0.73 -0.75 4.49 4.55 3hktA1 SER 187 HB2 -0.09 0.02 0.05 -0.04 3.95 3.90 3hktA1 SER 187 HB3 -0.10 0.01 0.09 -0.04 3.93 3.88 3hktA1 LEU 188 H -0.05 0.13 0.16 -0.55 8.37 8.07 3hktA1 LEU 188 HA -0.02 0.28 0.86 -0.75 4.35 4.72 3hktA1 LEU 188 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.68 3hktA1 LEU 188 HB3 0.02 -0.03 0.15 -0.04 1.64 1.74 3hktA1 LEU 188 HG -0.04 0.05 -0.10 -0.04 1.64 1.51 3hktA1 LEU 188 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 3hktA1 LEU 188 HD23 -0.06 0.03 -0.11 -0.04 0.89 0.72 3hktA1 ASP 189 H -0.11 -0.03 -0.10 -0.55 8.40 7.60 3hktA1 ASP 189 HA -0.10 0.09 0.47 -0.75 4.63 4.34 3hktA1 ASP 189 HB2 -0.45 -0.06 0.04 -0.04 2.71 2.20 3hktA1 ASP 189 HB3 -0.75 0.03 -0.04 -0.04 2.70 1.90 3hktA1 TYR 190 H -0.29 0.14 0.26 -0.55 8.29 7.85 3hktA1 TYR 190 HA -0.21 0.10 0.92 -0.75 4.56 4.62 3hktA1 TYR 190 HB2 0.04 0.09 -0.10 -0.04 3.06 3.05 3hktA1 TYR 190 HB3 -0.04 0.09 -0.42 -0.04 2.98 2.56 3hktA1 TYR 190 HD2 0.02 0.26 -0.27 -0.04 7.15 7.11 3hktA1 TYR 190 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 3hktA1 TRP 191 H 0.43 0.63 0.34 -0.55 7.97 8.82 3hktA1 TRP 191 HA 0.13 0.28 0.99 -0.75 4.62 5.27 3hktA1 TRP 191 HB2 0.17 -0.02 0.07 -0.04 3.23 3.41 3hktA1 TRP 191 HB3 0.14 0.02 -0.04 -0.04 3.23 3.31 3hktA1 TRP 191 HD1 -0.01 0.05 -0.20 -0.04 7.22 7.02 3hktA1 TRP 191 HE1 -0.02 0.03 -0.08 -0.04 10.20 10.09 3hktA1 TRP 191 HE3 0.20 0.10 -0.17 -0.04 7.59 7.68 3hktA1 TRP 191 HZ2 0.28 -0.01 -0.04 -0.04 7.44 7.62 3hktA1 TRP 191 HZ3 0.33 0.15 -0.16 -0.04 7.13 7.41 3hktA1 TRP 191 HH2 0.18 0.05 -0.01 -0.04 7.19 7.37 3hktA1 THR 192 H 0.38 0.60 0.33 -0.55 8.28 9.05 3hktA1 THR 192 HA 0.32 0.27 0.88 -0.75 4.39 5.11 3hktA1 THR 192 HB 0.34 -0.06 -0.12 -0.04 4.32 4.43 3hktA1 THR 192 HG23 0.23 0.00 -0.01 -0.04 1.22 1.40 3hktA1 TYR 193 H 0.17 0.41 0.30 -0.55 8.29 8.62 3hktA1 TYR 193 HA 0.12 0.19 0.50 -0.75 4.56 4.61 3hktA1 TYR 193 HB2 0.09 0.12 0.08 -0.04 3.06 3.31 3hktA1 TYR 193 HB3 0.11 -0.09 -0.01 -0.04 2.98 2.94 3hktA1 TYR 193 HD2 0.12 0.07 -0.22 -0.04 7.15 7.08 3hktA1 TYR 193 HE2 -0.05 0.05 -0.23 -0.04 6.85 6.58 3hktA1 PRO 194 HA -0.05 0.17 1.03 -0.51 4.44 5.08 3hktA1 PRO 194 HB2 0.06 0.09 0.00 -0.04 2.28 2.39 3hktA1 PRO 194 HB3 0.04 -0.01 0.12 -0.04 2.02 2.12 3hktA1 PRO 194 HG2 0.12 0.06 0.16 -0.04 2.03 2.33 3hktA1 PRO 194 HG3 0.08 -0.00 0.12 -0.04 2.03 2.19 3hktA1 PRO 194 HD2 0.23 0.09 0.27 -0.04 3.68 4.23 3hktA1 PRO 194 HD3 0.13 0.10 0.19 -0.04 3.65 4.03 3hktA1 GLY 195 H 0.03 0.88 0.30 -0.55 8.43 9.10 3hktA1 GLY 195 HA2 0.20 0.31 0.67 -0.51 4.01 4.69 3hktA1 GLY 195 HA3 0.28 -0.15 0.07 -0.51 4.01 3.70 3hktA1 SER 196 H 0.42 0.10 0.06 -0.55 8.46 8.49 3hktA1 SER 196 HA 0.12 0.01 1.03 -0.75 4.49 4.89 3hktA1 SER 196 HB2 0.09 0.20 -0.29 -0.04 3.95 3.91 3hktA1 SER 196 HB3 0.12 0.09 -0.19 -0.04 3.93 3.91 3hktA1 LEU 197 H 0.07 0.45 0.09 -0.55 8.37 8.42 3hktA1 LEU 197 HA 0.20 0.00 0.58 -0.75 4.35 4.38 3hktA1 LEU 197 HB2 -0.03 -0.05 0.02 -0.04 1.64 1.54 3hktA1 LEU 197 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 3hktA1 LEU 197 HG -0.01 0.13 0.06 -0.04 1.64 1.78 3hktA1 LEU 197 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.76 3hktA1 LEU 197 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 3hktA1 THR 198 H 0.26 0.07 0.05 -0.55 8.28 8.11 3hktA1 THR 198 HA 0.16 0.38 0.53 -0.75 4.39 4.71 3hktA1 THR 198 HB 0.16 0.04 0.07 -0.04 4.32 4.56 3hktA1 THR 198 HG23 0.13 -0.02 -0.33 -0.04 1.22 0.96 3hktA1 THR 199 H -0.03 -0.04 -0.20 -0.55 8.28 7.46 3hktA1 THR 199 HA -0.80 0.27 0.71 -0.75 4.39 3.81 3hktA1 THR 199 HB -0.78 0.16 0.00 -0.04 4.32 3.66 3hktA1 THR 199 HG23 0.17 -0.01 -0.14 -0.04 1.22 1.19 3hktA1 PRO 200 HA -1.05 -0.01 0.49 -0.51 4.44 3.36 3hktA1 PRO 200 HB2 -2.11 0.02 -0.05 -0.04 2.28 0.11 3hktA1 PRO 200 HB3 -2.86 0.05 -0.01 -0.04 2.02 -0.84 3hktA1 PRO 200 HG2 -2.76 0.04 0.02 -0.04 2.03 -0.71 3hktA1 PRO 200 HG3 -1.69 0.06 -0.01 -0.04 2.03 0.35 3hktA1 PRO 200 HD2 -4.04 0.11 0.13 -0.04 3.68 -0.16 3hktA1 PRO 200 HD3 -3.04 0.20 0.06 -0.04 3.65 0.83 3hktA1 PRO 201 HA -1.00 0.08 0.24 -0.51 4.44 3.25 3hktA1 PRO 201 HB2 -0.05 0.02 0.10 -0.04 2.28 2.32 3hktA1 PRO 201 HB3 -0.07 0.05 0.08 -0.04 2.02 2.04 3hktA1 PRO 201 HG2 -0.11 -0.05 0.00 -0.04 2.03 1.83 3hktA1 PRO 201 HG3 -0.07 0.04 0.06 -0.04 2.03 2.01 3hktA1 PRO 201 HD2 -0.19 0.07 -0.03 -0.04 3.68 3.49 3hktA1 PRO 201 HD3 -0.21 0.13 0.38 -0.04 3.65 3.91 3hktA1 LEU 202 H -0.37 0.60 0.26 -0.55 8.37 8.32 3hktA1 LEU 202 HA -0.10 0.18 0.16 -0.75 4.35 3.84 3hktA1 LEU 202 HB2 -0.05 0.02 -0.28 -0.04 1.64 1.29 3hktA1 LEU 202 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 3hktA1 LEU 202 HG -0.43 -0.17 -0.50 -0.04 1.64 0.50 3hktA1 LEU 202 HD13 0.14 -0.00 -0.16 -0.04 0.93 0.87 3hktA1 LEU 202 HD23 0.07 0.05 -0.36 -0.04 0.89 0.60 3hktA1 LEU 203 H -0.08 -0.01 -0.32 -0.55 8.37 7.41 3hktA1 LEU 203 HA -0.02 0.05 0.28 -0.75 4.35 3.91 3hktA1 LEU 203 HB2 -0.06 -0.12 0.06 -0.04 1.64 1.49 3hktA1 LEU 203 HB3 -0.06 0.25 -0.01 -0.04 1.64 1.78 3hktA1 LEU 203 HG -0.07 -0.12 -0.14 -0.04 1.64 1.27 3hktA1 LEU 203 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 3hktA1 LEU 203 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 3hktA1 GLU 204 H 0.00 0.13 0.11 -0.55 8.60 8.30 3hktA1 GLU 204 HA 0.05 0.14 0.69 -0.75 4.29 4.42 3hktA1 GLU 204 HB2 0.02 -0.06 0.22 -0.04 2.09 2.22 3hktA1 GLU 204 HB3 0.04 0.07 0.11 -0.04 1.99 2.17 3hktA1 GLU 204 HG2 0.07 0.15 -0.20 -0.04 2.34 2.32 3hktA1 GLU 204 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 3hktA1 CYS 205 H -0.00 0.17 0.19 -0.55 8.50 8.31 3hktA1 CYS 205 HA -0.03 0.24 0.91 -0.75 4.58 4.94 3hktA1 CYS 205 HB2 -0.09 -0.00 0.16 -0.04 2.97 3.00 3hktA1 CYS 205 HB3 -0.08 0.15 -0.26 -0.04 2.97 2.73 3hktA1 VAL 206 H -0.02 0.51 0.11 -0.55 8.24 8.29 3hktA1 VAL 206 HA -0.17 0.20 0.71 -0.75 4.13 4.12 3hktA1 VAL 206 HB -0.15 -0.01 -0.42 -0.04 2.12 1.50 3hktA1 VAL 206 HG13 -1.29 -0.04 -0.50 -0.04 0.97 -0.90 3hktA1 VAL 206 HG23 -0.14 -0.02 -0.38 -0.04 0.95 0.37 3hktA1 THR 207 H -0.21 0.75 0.30 -0.55 8.28 8.57 3hktA1 THR 207 HA -0.12 0.16 0.92 -0.75 4.39 4.60 3hktA1 THR 207 HB -0.24 -0.04 0.18 -0.04 4.32 4.18 3hktA1 THR 207 HG23 -0.11 -0.00 -0.19 -0.04 1.22 0.88 3hktA1 TRP 208 H -0.07 0.58 0.22 -0.55 7.97 8.16 3hktA1 TRP 208 HA -0.13 0.11 0.69 -0.75 4.62 4.54 3hktA1 TRP 208 HB2 -0.72 0.12 0.10 -0.04 3.23 2.68 3hktA1 TRP 208 HB3 -0.10 -0.05 -0.08 -0.04 3.23 2.96 3hktA1 TRP 208 HD1 -0.42 0.07 -0.21 -0.04 7.22 6.62 3hktA1 TRP 208 HE1 0.01 0.28 -0.09 -0.04 10.20 10.37 3hktA1 TRP 208 HE3 -0.08 0.03 -0.08 -0.04 7.59 7.42 3hktA1 TRP 208 HZ2 -0.02 0.04 -0.07 -0.04 7.44 7.36 3hktA1 TRP 208 HZ3 -0.32 -0.02 -0.16 -0.04 7.13 6.59 3hktA1 TRP 208 HH2 -0.97 -0.03 -0.11 -0.04 7.19 6.04 3hktA1 ILE 209 H 0.11 0.60 0.30 -0.55 8.25 8.71 3hktA1 ILE 209 HA 0.08 0.25 0.84 -0.75 4.18 4.60 3hktA1 ILE 209 HB -0.17 -0.04 0.11 -0.04 1.89 1.76 3hktA1 ILE 209 HG12 -0.33 0.01 -0.07 -0.04 1.49 1.06 3hktA1 ILE 209 HG13 -0.16 0.02 -0.63 -0.04 1.21 0.40 3hktA1 ILE 209 HG23 -0.48 -0.01 -0.11 -0.04 0.93 0.29 3hktA1 ILE 209 HD13 -0.34 -0.01 -0.17 -0.04 0.88 0.31 3hktA1 VAL 210 H 0.29 0.68 0.23 -0.55 8.24 8.89 3hktA1 VAL 210 HA 0.08 0.21 1.10 -0.75 4.13 4.77 3hktA1 VAL 210 HB 0.35 -0.05 0.08 -0.04 2.12 2.45 3hktA1 VAL 210 HG13 0.01 0.02 -0.19 -0.04 0.97 0.76 3hktA1 VAL 210 HG23 -0.26 -0.02 -0.13 -0.04 0.95 0.50 3hktA1 LEU 211 H 0.02 0.67 0.31 -0.55 8.37 8.82 3hktA1 LEU 211 HA 0.05 0.14 0.66 -0.75 4.35 4.45 3hktA1 LEU 211 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.75 3hktA1 LEU 211 HB3 -0.02 -0.00 0.09 -0.04 1.64 1.67 3hktA1 LEU 211 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 3hktA1 LEU 211 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 3hktA1 LEU 211 HD23 0.01 -0.04 -0.18 -0.04 0.89 0.65 3hktA1 LYS 212 H -0.25 0.44 0.16 -0.55 8.42 8.21 3hktA1 LYS 212 HA -0.04 0.04 0.45 -0.75 4.32 4.02 3hktA1 LYS 212 HB2 -1.11 -0.04 -0.08 -0.04 1.87 0.59 3hktA1 LYS 212 HB3 -0.57 -0.02 -0.02 -0.04 1.79 1.14 3hktA1 LYS 212 HG2 -0.21 0.03 -0.27 -0.04 1.46 0.97 3hktA1 LYS 212 HG3 -0.41 -0.01 -0.06 -0.04 1.46 0.95 3hktA1 LYS 212 HD2 -0.80 0.02 -0.08 -0.04 1.69 0.79 3hktA1 LYS 212 HD3 -1.55 -0.05 -0.09 -0.04 1.68 -0.05 3hktA1 LYS 212 HE2 -0.32 0.02 -0.11 -0.04 2.99 2.54 3hktA1 LYS 212 HE3 -0.26 0.01 -0.09 -0.04 2.99 2.61 3hktA1 GLU 213 H -0.09 0.13 -0.12 -0.55 8.60 7.97 3hktA1 GLU 213 HA 0.01 0.14 0.51 -0.75 4.29 4.20 3hktA1 GLU 213 HB2 -0.09 -0.09 0.05 -0.04 2.09 1.91 3hktA1 GLU 213 HB3 -0.04 0.03 0.12 -0.04 1.99 2.06 3hktA1 GLU 213 HG2 0.00 0.30 -0.08 -0.04 2.34 2.51 3hktA1 GLU 213 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 3hktA1 PRO 214 HA 0.03 0.15 0.69 -0.51 4.44 4.80 3hktA1 PRO 214 HB2 0.05 0.03 -0.17 -0.04 2.28 2.15 3hktA1 PRO 214 HB3 -0.20 -0.06 -0.11 -0.04 2.02 1.61 3hktA1 PRO 214 HG2 0.13 -0.04 -0.01 -0.04 2.03 2.07 3hktA1 PRO 214 HG3 0.11 0.04 0.01 -0.04 2.03 2.15 3hktA1 PRO 214 HD2 0.06 -0.01 0.19 -0.04 3.68 3.88 3hktA1 PRO 214 HD3 0.10 0.30 0.28 -0.04 3.65 4.29 3hktA1 ILE 215 H 0.05 0.47 0.28 -0.55 8.25 8.50 3hktA1 ILE 215 HA 0.04 0.11 0.84 -0.75 4.18 4.42 3hktA1 ILE 215 HB 0.05 -0.01 0.02 -0.04 1.89 1.91 3hktA1 ILE 215 HG12 0.09 0.10 -0.01 -0.04 1.49 1.63 3hktA1 ILE 215 HG13 0.09 -0.12 -0.24 -0.04 1.21 0.89 3hktA1 ILE 215 HG23 0.04 0.05 -0.21 -0.04 0.93 0.78 3hktA1 ILE 215 HD13 0.14 0.03 -0.08 -0.04 0.88 0.92 3hktA1 SER 216 H 0.04 0.16 0.10 -0.55 8.46 8.21 3hktA1 SER 216 HA 0.04 0.24 0.80 -0.75 4.49 4.82 3hktA1 SER 216 HB2 0.03 -0.03 0.05 -0.04 3.95 3.96 3hktA1 SER 216 HB3 0.02 0.12 -0.13 -0.04 3.93 3.90 3hktA1 VAL 217 H 0.01 0.65 0.33 -0.55 8.24 8.68 3hktA1 VAL 217 HA -0.02 -0.01 0.79 -0.75 4.13 4.14 3hktA1 VAL 217 HB -0.13 -0.10 0.04 -0.04 2.12 1.89 3hktA1 VAL 217 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 3hktA1 VAL 217 HG23 -0.09 0.04 -0.16 -0.04 0.95 0.69 3hktA1 SER 218 H -0.05 -0.04 0.05 -0.55 8.46 7.88 3hktA1 SER 218 HA -0.03 0.45 0.47 -0.75 4.49 4.63 3hktA1 SER 218 HB2 -0.03 0.04 0.16 -0.04 3.95 4.08 3hktA1 SER 218 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.90 3hktA1 SER 219 H -0.03 0.25 0.18 -0.55 8.46 8.32 3hktA1 SER 219 HA -0.06 0.12 0.56 -0.75 4.49 4.36 3hktA1 SER 219 HB2 -0.02 0.06 0.10 -0.04 3.95 4.04 3hktA1 SER 219 HB3 -0.02 0.05 0.15 -0.04 3.93 4.06 3hktA1 GLU 220 H -0.05 0.05 -0.13 -0.55 8.60 7.93 3hktA1 GLU 220 HA -0.05 0.14 0.36 -0.75 4.29 3.99 3hktA1 GLU 220 HB2 -0.04 -0.08 0.01 -0.04 2.09 1.95 3hktA1 GLU 220 HB3 -0.04 0.09 -0.03 -0.04 1.99 1.97 3hktA1 GLU 220 HG2 -0.02 0.07 -0.00 -0.04 2.34 2.35 3hktA1 GLU 220 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 3hktA1 GLN 221 H -0.10 -0.04 -0.32 -0.55 8.47 7.47 3hktA1 GLN 221 HA -0.14 0.13 0.58 -0.75 4.36 4.17 3hktA1 GLN 221 HB2 -0.16 0.09 0.06 -0.04 2.15 2.09 3hktA1 GLN 221 HB3 -0.23 0.08 -0.06 -0.04 2.02 1.76 3hktA1 GLN 221 HG2 -0.06 0.09 -0.02 -0.04 2.40 2.38 3hktA1 GLN 221 HG3 -0.06 -0.09 0.02 -0.04 2.39 2.21 3hktA1 GLN 221 HE21 0.02 0.44 0.04 -0.04 6.97 7.44 3hktA1 GLN 221 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 3hktA1 VAL 222 H -0.26 0.34 -0.15 -0.55 8.24 7.62 3hktA1 VAL 222 HA -0.93 0.07 0.52 -0.75 4.13 3.04 3hktA1 VAL 222 HB -0.20 0.07 -0.07 -0.04 2.12 1.88 3hktA1 VAL 222 HG13 -0.34 -0.00 -0.12 -0.04 0.97 0.47 3hktA1 VAL 222 HG23 -0.10 0.02 0.00 -0.04 0.95 0.83 3hktA1 LEU 223 H -0.13 0.47 -0.14 -0.55 8.37 8.03 3hktA1 LEU 223 HA -0.03 0.06 0.39 -0.75 4.35 4.02 3hktA1 LEU 223 HB2 -0.06 0.03 0.08 -0.04 1.64 1.65 3hktA1 LEU 223 HB3 -0.03 0.00 -0.04 -0.04 1.64 1.54 3hktA1 LEU 223 HG -0.04 0.08 0.05 -0.04 1.64 1.70 3hktA1 LEU 223 HD13 -0.02 -0.05 -0.15 -0.04 0.93 0.66 3hktA1 LEU 223 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 3hktA1 LYS 224 H -0.11 0.26 -0.49 -0.55 8.42 7.52 3hktA1 LYS 224 HA -0.04 0.09 0.60 -0.75 4.32 4.22 3hktA1 LYS 224 HB2 -0.05 0.07 0.10 -0.04 1.87 1.94 3hktA1 LYS 224 HB3 -0.06 0.02 0.02 -0.04 1.79 1.73 3hktA1 LYS 224 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.31 3hktA1 LYS 224 HG3 -0.06 0.24 0.06 -0.04 1.46 1.65 3hktA1 LYS 224 HD2 -0.05 -0.07 -0.05 -0.04 1.69 1.48 3hktA1 LYS 224 HD3 -0.05 0.05 -0.04 -0.04 1.68 1.60 3hktA1 LYS 224 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.86 3hktA1 LYS 224 HE3 -0.04 -0.07 -0.09 -0.04 2.99 2.75 3hktA1 PHE 225 H -0.02 0.27 -0.10 -0.55 8.34 7.93 3hktA1 PHE 225 HA -0.51 0.01 0.51 -0.75 4.62 3.87 3hktA1 PHE 225 HB2 -0.78 0.26 0.15 -0.04 3.15 2.74 3hktA1 PHE 225 HB3 -2.37 0.00 -0.10 -0.04 3.06 0.55 3hktA1 PHE 225 HD2 -0.88 -0.02 -0.06 -0.04 7.28 6.28 3hktA1 PHE 225 HE2 -0.69 -0.04 -0.12 -0.04 7.38 6.48 3hktA1 PHE 225 HZ -1.11 -0.04 -0.12 -0.04 7.32 6.02 3hktA1 ARG 226 H -0.01 0.34 -0.30 -0.55 8.46 7.93 3hktA1 ARG 226 HA 0.43 0.26 0.35 -0.75 4.34 4.62 3hktA1 ARG 226 HB2 0.08 0.06 0.04 -0.04 1.90 2.04 3hktA1 ARG 226 HB3 0.16 -0.06 0.07 -0.04 1.80 1.92 3hktA1 ARG 226 HG2 0.43 0.07 0.02 -0.04 1.67 2.14 3hktA1 ARG 226 HG3 0.14 0.05 -0.02 -0.04 1.67 1.79 3hktA1 ARG 226 HD2 0.07 -0.10 -0.10 -0.04 3.22 3.05 3hktA1 ARG 226 HD3 0.14 0.02 -0.01 -0.04 3.22 3.33 3hktA1 LYS 227 H 0.02 0.20 -0.65 -0.55 8.42 7.44 3hktA1 LYS 227 HA 0.03 0.05 0.72 -0.75 4.32 4.37 3hktA1 LYS 227 HB2 -0.02 0.13 0.11 -0.04 1.87 2.05 3hktA1 LYS 227 HB3 -0.01 -0.08 0.03 -0.04 1.79 1.69 3hktA1 LYS 227 HG2 0.00 -0.06 0.03 -0.04 1.46 1.40 3hktA1 LYS 227 HG3 0.01 0.06 -0.06 -0.04 1.46 1.43 3hktA1 LYS 227 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.51 3hktA1 LYS 227 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 3hktA1 LYS 227 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.84 3hktA1 LYS 227 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.96 3hktA1 LEU 228 H 0.04 0.31 -0.22 -0.55 8.37 7.96 3hktA1 LEU 228 HA -0.01 0.06 0.53 -0.75 4.35 4.17 3hktA1 LEU 228 HB2 0.20 0.22 0.11 -0.04 1.64 2.14 3hktA1 LEU 228 HB3 0.08 -0.03 0.06 -0.04 1.64 1.71 3hktA1 LEU 228 HG -0.13 0.03 0.07 -0.04 1.64 1.57 3hktA1 LEU 228 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3hktA1 LEU 228 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 3hktA1 ASN 229 H -0.00 0.53 0.29 -0.55 8.53 8.80 3hktA1 ASN 229 HA -0.04 0.12 0.98 -0.75 4.76 5.07 3hktA1 ASN 229 HB2 -0.00 0.36 0.05 -0.04 2.88 3.24 3hktA1 ASN 229 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.72 3hktA1 ASN 229 HD21 0.01 -0.08 -0.18 -0.04 7.03 6.74 3hktA1 ASN 229 HD22 -0.00 0.18 -0.79 -0.04 7.74 7.09 3hktA1 PHE 230 H -0.05 0.43 0.15 -0.55 8.34 8.32 3hktA1 PHE 230 HA -0.03 0.07 0.63 -0.75 4.62 4.55 3hktA1 PHE 230 HB2 0.01 -0.04 0.09 -0.04 3.15 3.17 3hktA1 PHE 230 HB3 -0.03 0.01 0.01 -0.04 3.06 3.00 3hktA1 PHE 230 HD2 0.01 0.09 -0.12 -0.04 7.28 7.21 3hktA1 PHE 230 HE2 0.00 0.08 0.01 -0.04 7.38 7.43 3hktA1 PHE 230 HZ -0.12 0.16 -0.08 -0.04 7.32 7.25 3hktA1 ASN 231 H 0.12 0.04 0.03 -0.55 8.53 8.17 3hktA1 ASN 231 HA 0.03 0.10 0.45 -0.75 4.76 4.58 3hktA1 ASN 231 HB2 0.02 0.02 0.03 -0.04 2.88 2.91 3hktA1 ASN 231 HB3 0.05 0.04 0.10 -0.04 2.79 2.93 3hktA1 ASN 231 HD21 0.02 -0.09 -0.24 -0.04 7.03 6.68 3hktA1 ASN 231 HD22 0.02 0.20 -0.30 -0.04 7.74 7.62 3hktA1 GLY 232 H -0.00 0.10 0.14 -0.55 8.43 8.12 3hktA1 GLY 232 HA2 -0.01 0.14 0.69 -0.51 4.01 4.32 3hktA1 GLY 232 HA3 -0.02 0.08 0.33 -0.51 4.01 3.89 3hktA1 GLU 233 H -0.01 0.20 0.10 -0.55 8.60 8.35 3hktA1 GLU 233 HA -0.01 0.01 0.35 -0.75 4.29 3.89 3hktA1 GLU 233 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 3hktA1 GLU 233 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 3hktA1 GLU 233 HG2 -0.01 0.03 -0.15 -0.04 2.34 2.17 3hktA1 GLU 233 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 3hktA1 GLY 234 H -0.00 0.11 0.15 -0.55 8.43 8.14 3hktA1 GLY 234 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.81 3hktA1 GLY 234 HA3 -0.00 0.06 0.47 -0.51 4.01 4.03 3hktA1 GLU 235 H 0.00 0.39 -0.36 -0.55 8.60 8.09 3hktA1 GLU 235 HA 0.00 0.13 0.74 -0.75 4.29 4.40 3hktA1 GLU 235 HB2 0.01 0.16 0.03 -0.04 2.09 2.25 3hktA1 GLU 235 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 3hktA1 GLU 235 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 3hktA1 GLU 235 HG3 -0.00 0.02 -0.15 -0.04 2.34 2.17 3hktA1 PRO 236 HA 0.02 0.01 0.50 -0.51 4.44 4.46 3hktA1 PRO 236 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 3hktA1 PRO 236 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 3hktA1 PRO 236 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 3hktA1 PRO 236 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 3hktA1 PRO 236 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 3hktA1 PRO 236 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 3hktA1 GLU 237 H 0.02 0.09 0.13 -0.55 8.60 8.30 3hktA1 GLU 237 HA 0.04 0.06 0.32 -0.75 4.29 3.96 3hktA1 GLU 237 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 3hktA1 GLU 237 HB3 0.03 -0.05 0.15 -0.04 1.99 2.08 3hktA1 GLU 237 HG2 0.03 -0.06 -0.27 -0.04 2.34 2.00 3hktA1 GLU 237 HG3 0.03 0.06 -0.17 -0.04 2.34 2.21 3hktA1 GLU 238 H 0.08 0.17 0.22 -0.55 8.60 8.52 3hktA1 GLU 238 HA 0.11 0.13 0.78 -0.75 4.29 4.56 3hktA1 GLU 238 HB2 0.31 -0.11 0.15 -0.04 2.09 2.40 3hktA1 GLU 238 HB3 0.25 0.04 0.07 -0.04 1.99 2.30 3hktA1 GLU 238 HG2 0.09 0.00 -0.06 -0.04 2.34 2.32 3hktA1 GLU 238 HG3 0.08 0.14 -0.10 -0.04 2.34 2.42 3hktA1 LEU 239 H 0.08 0.11 0.03 -0.55 8.37 8.04 3hktA1 LEU 239 HA -0.02 0.24 0.53 -0.75 4.35 4.35 3hktA1 LEU 239 HB2 0.06 -0.12 0.08 -0.04 1.64 1.61 3hktA1 LEU 239 HB3 0.04 0.27 -0.03 -0.04 1.64 1.89 3hktA1 LEU 239 HG 0.04 -0.13 -0.01 -0.04 1.64 1.50 3hktA1 LEU 239 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 3hktA1 LEU 239 HD23 0.03 0.05 -0.02 -0.04 0.89 0.91 3hktA1 MET 240 H -0.18 0.78 0.10 -0.55 8.47 8.62 3hktA1 MET 240 HA -1.99 0.02 0.51 -0.75 4.52 2.30 3hktA1 MET 240 HB2 -0.34 -0.09 -0.50 -0.04 2.15 1.18 3hktA1 MET 240 HB3 0.08 0.06 -0.14 -0.04 2.03 1.99 3hktA1 MET 240 HG2 -0.39 -0.03 -0.32 -0.04 2.63 1.85 3hktA1 MET 240 HG3 -0.72 0.05 -0.26 -0.04 2.56 1.58 3hktA1 MET 240 HE3 0.08 0.01 -0.46 -0.04 2.10 1.68 3hktA1 VAL 241 H -0.34 0.40 0.18 -0.55 8.24 7.93 3hktA1 VAL 241 HA -0.04 0.14 0.51 -0.75 4.13 3.99 3hktA1 VAL 241 HB 0.16 -0.16 -0.20 -0.04 2.12 1.88 3hktA1 VAL 241 HG13 0.21 0.03 -0.21 -0.04 0.97 0.96 3hktA1 VAL 241 HG23 0.11 0.03 -0.12 -0.04 0.95 0.93 3hktA1 ASP 242 H 0.07 0.16 0.07 -0.55 8.40 8.16 3hktA1 ASP 242 HA 0.49 0.12 0.45 -0.75 4.63 4.93 3hktA1 ASP 242 HB2 0.08 0.13 -0.17 -0.04 2.71 2.70 3hktA1 ASP 242 HB3 -0.12 0.05 0.25 -0.04 2.70 2.84 3hktA1 ASN 243 H -0.38 0.09 -0.20 -0.55 8.53 7.50 3hktA1 ASN 243 HA -1.50 0.18 0.74 -0.75 4.76 3.42 3hktA1 ASN 243 HB2 -0.55 0.07 0.21 -0.04 2.88 2.57 3hktA1 ASN 243 HB3 -0.29 0.01 0.01 -0.04 2.79 2.48 3hktA1 ASN 243 HD21 -1.71 -0.12 0.05 -0.04 7.03 5.21 3hktA1 ASN 243 HD22 -0.43 0.55 0.30 -0.04 7.74 8.12 3hktA1 TRP 244 H -0.53 0.44 -0.32 -0.55 7.97 7.01 3hktA1 TRP 244 HA 0.15 0.09 0.81 -0.75 4.62 4.91 3hktA1 TRP 244 HB2 0.06 0.10 -0.36 -0.04 3.23 3.00 3hktA1 TRP 244 HB3 0.11 0.08 -0.32 -0.04 3.23 3.06 3hktA1 TRP 244 HD1 -0.03 0.07 -0.20 -0.04 7.22 7.02 3hktA1 TRP 244 HE1 0.04 -0.15 -0.03 -0.04 10.20 10.02 3hktA1 TRP 244 HE3 0.03 0.20 -0.61 -0.04 7.59 7.16 3hktA1 TRP 244 HZ2 0.03 -0.07 -0.02 -0.04 7.44 7.34 3hktA1 TRP 244 HZ3 -0.00 -0.05 -0.08 -0.04 7.13 6.95 3hktA1 TRP 244 HH2 0.01 -0.03 -0.02 -0.04 7.19 7.10 3hktA1 ARG 245 H 0.33 0.10 0.10 -0.55 8.46 8.44 3hktA1 ARG 245 HA -0.04 0.11 0.79 -0.75 4.34 4.45 3hktA1 ARG 245 HB2 0.37 0.09 0.18 -0.04 1.90 2.50 3hktA1 ARG 245 HB3 0.15 -0.07 0.16 -0.04 1.80 2.00 3hktA1 ARG 245 HG2 -0.05 0.18 0.00 -0.04 1.67 1.76 3hktA1 ARG 245 HG3 -0.30 -0.12 0.11 -0.04 1.67 1.32 3hktA1 ARG 245 HD2 0.35 0.03 0.08 -0.04 3.22 3.65 3hktA1 ARG 245 HD3 0.10 0.21 0.17 -0.04 3.22 3.66 3hktA1 PRO 246 HA 0.39 0.10 0.54 -0.51 4.44 4.95 3hktA1 PRO 246 HB2 0.08 0.06 0.01 -0.04 2.28 2.39 3hktA1 PRO 246 HB3 0.21 -0.04 0.07 -0.04 2.02 2.22 3hktA1 PRO 246 HG2 -0.07 0.10 -0.04 -0.04 2.03 1.97 3hktA1 PRO 246 HG3 -0.12 -0.04 0.03 -0.04 2.03 1.87 3hktA1 PRO 246 HD2 -0.23 0.06 0.22 -0.04 3.68 3.69 3hktA1 PRO 246 HD3 -0.28 0.14 0.19 -0.04 3.65 3.66 3hktA1 ALA 247 H 0.08 0.01 0.02 -0.55 8.40 7.97 3hktA1 ALA 247 HA -0.05 0.15 0.07 -0.75 4.34 3.75 3hktA1 ALA 247 HB3 -0.04 -0.04 -0.15 -0.04 1.41 1.14 3hktA1 GLN 248 H -0.05 0.45 0.23 -0.55 8.47 8.55 3hktA1 GLN 248 HA -0.02 0.10 0.57 -0.75 4.36 4.25 3hktA1 GLN 248 HB2 -0.00 0.15 -0.18 -0.04 2.15 2.08 3hktA1 GLN 248 HB3 0.00 -0.00 -0.04 -0.04 2.02 1.94 3hktA1 GLN 248 HG2 -0.01 0.11 -0.36 -0.04 2.40 2.10 3hktA1 GLN 248 HG3 0.03 -0.04 -0.27 -0.04 2.39 2.07 3hktA1 GLN 248 HE21 -0.07 -0.18 -0.19 -0.04 6.97 6.49 3hktA1 GLN 248 HE22 -0.03 0.73 -0.27 -0.04 7.69 8.08 3hktA1 PRO 249 HA -0.03 -0.08 0.51 -0.51 4.44 4.34 3hktA1 PRO 249 HB2 -0.00 0.09 0.04 -0.04 2.28 2.36 3hktA1 PRO 249 HB3 -0.01 -0.06 0.09 -0.04 2.02 2.00 3hktA1 PRO 249 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 3hktA1 PRO 249 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.03 3hktA1 PRO 249 HD2 -0.01 0.19 0.15 -0.04 3.68 3.96 3hktA1 PRO 249 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 3hktA1 LEU 250 H -0.03 0.04 0.22 -0.55 8.37 8.05 3hktA1 LEU 250 HA -0.03 0.17 0.48 -0.75 4.35 4.21 3hktA1 LEU 250 HB2 -0.07 -0.06 0.17 -0.04 1.64 1.65 3hktA1 LEU 250 HB3 -0.03 -0.03 0.13 -0.04 1.64 1.68 3hktA1 LEU 250 HG -0.01 0.06 -0.10 -0.04 1.64 1.56 3hktA1 LEU 250 HD13 -0.11 -0.00 -0.09 -0.04 0.93 0.69 3hktA1 LEU 250 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.81 3hktA1 LYS 251 H -0.00 -0.08 -0.15 -0.55 8.42 7.64 3hktA1 LYS 251 HA 0.01 -0.05 0.29 -0.75 4.32 3.81 3hktA1 LYS 251 HB2 0.03 0.32 0.02 -0.04 1.87 2.21 3hktA1 LYS 251 HB3 0.02 -0.10 0.20 -0.04 1.79 1.87 3hktA1 LYS 251 HG2 0.01 -0.11 -0.01 -0.04 1.46 1.31 3hktA1 LYS 251 HG3 0.01 0.02 -0.34 -0.04 1.46 1.11 3hktA1 LYS 251 HD2 0.03 0.21 -0.05 -0.04 1.69 1.84 3hktA1 LYS 251 HD3 0.02 -0.10 0.01 -0.04 1.68 1.57 3hktA1 LYS 251 HE2 0.00 -0.12 -0.02 -0.04 2.99 2.82 3hktA1 LYS 251 HE3 0.00 -0.10 -0.03 -0.04 2.99 2.82 3hktA1 ASN 252 H 0.03 0.21 0.18 -0.55 8.53 8.40 3hktA1 ASN 252 HA 0.02 0.07 0.44 -0.75 4.76 4.54 3hktA1 ASN 252 HB2 0.03 0.04 0.23 -0.04 2.88 3.14 3hktA1 ASN 252 HB3 0.03 -0.01 0.24 -0.04 2.79 3.00 3hktA1 ASN 252 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3hktA1 ASN 252 HD22 0.02 -0.12 -0.07 -0.04 7.74 7.52 3hktA1 ARG 253 H 0.03 0.51 -0.11 -0.55 8.46 8.34 3hktA1 ARG 253 HA 0.07 0.11 0.93 -0.75 4.34 4.70 3hktA1 ARG 253 HB2 0.08 0.12 -0.05 -0.04 1.90 2.01 3hktA1 ARG 253 HB3 0.15 -0.05 0.02 -0.04 1.80 1.87 3hktA1 ARG 253 HG2 0.11 -0.04 -0.02 -0.04 1.67 1.67 3hktA1 ARG 253 HG3 0.08 -0.08 -0.34 -0.04 1.67 1.29 3hktA1 ARG 253 HD2 0.28 0.01 0.04 -0.04 3.22 3.52 3hktA1 ARG 253 HD3 0.15 -0.04 0.05 -0.04 3.22 3.34 3hktA1 GLN 254 H 0.09 0.24 0.21 -0.55 8.47 8.47 3hktA1 GLN 254 HA 0.04 0.12 0.86 -0.75 4.36 4.62 3hktA1 GLN 254 HB2 0.04 0.01 -0.06 -0.04 2.15 2.10 3hktA1 GLN 254 HB3 0.06 -0.01 0.09 -0.04 2.02 2.12 3hktA1 GLN 254 HG2 0.04 -0.03 -0.05 -0.04 2.40 2.31 3hktA1 GLN 254 HG3 0.06 0.03 -0.30 -0.04 2.39 2.14 3hktA1 GLN 254 HE21 0.02 0.00 0.03 -0.04 6.97 6.98 3hktA1 GLN 254 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.63 3hktA1 ILE 255 H 0.04 0.15 0.15 -0.55 8.25 8.05 3hktA1 ILE 255 HA 0.19 0.38 1.06 -0.75 4.18 5.05 3hktA1 ILE 255 HB -0.01 -0.09 0.12 -0.04 1.89 1.87 3hktA1 ILE 255 HG12 -0.04 0.09 -0.13 -0.04 1.49 1.37 3hktA1 ILE 255 HG13 -0.06 -0.01 -0.11 -0.04 1.21 0.99 3hktA1 ILE 255 HG23 0.15 -0.01 -0.19 -0.04 0.93 0.84 3hktA1 ILE 255 HD13 -0.28 -0.03 -0.06 -0.04 0.88 0.47 3hktA1 LYS 256 H 0.18 0.66 0.34 -0.55 8.42 9.04 3hktA1 LYS 256 HA 0.07 0.16 1.01 -0.75 4.32 4.81 3hktA1 LYS 256 HB2 0.10 -0.03 0.12 -0.04 1.87 2.01 3hktA1 LYS 256 HB3 0.01 0.07 0.07 -0.04 1.79 1.91 3hktA1 LYS 256 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 3hktA1 LYS 256 HG3 0.08 -0.01 -0.14 -0.04 1.46 1.35 3hktA1 LYS 256 HD2 0.08 0.01 -0.01 -0.04 1.69 1.72 3hktA1 LYS 256 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3hktA1 LYS 256 HE2 0.06 0.03 -0.01 -0.04 2.99 3.02 3hktA1 LYS 256 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 3hktA1 ALA 257 H 0.01 0.55 0.04 -0.55 8.40 8.46 3hktA1 ALA 257 HA -0.11 0.24 1.09 -0.75 4.34 4.81 3hktA1 ALA 257 HB3 -0.38 -0.02 -0.02 -0.04 1.41 0.95 3hktA1 SER 258 H -0.43 0.69 0.36 -0.55 8.46 8.53 3hktA1 SER 258 HA -0.23 0.19 0.78 -0.75 4.49 4.47 3hktA1 SER 258 HB2 -0.45 0.09 0.16 -0.04 3.95 3.70 3hktA1 SER 258 HB3 -1.71 0.07 0.17 -0.04 3.93 2.41 3hktA1 PHE 259 H -0.34 0.15 -0.22 -0.55 8.34 7.38 3hktA1 PHE 259 HA -0.03 0.17 0.75 -0.75 4.62 4.76 3hktA1 PHE 259 HB2 -0.14 0.06 0.03 -0.04 3.15 3.07 3hktA1 PHE 259 HB3 -0.16 -0.04 -0.19 -0.04 3.06 2.63 3hktA1 PHE 259 HD2 -0.27 0.09 -0.11 -0.04 7.28 6.95 3hktA1 PHE 259 HE2 -0.71 0.01 -0.15 -0.04 7.38 6.49 3hktA1 PHE 259 HZ -0.36 0.02 -0.08 -0.04 7.32 6.85 3hktA1 LYS 260 H -0.17 0.15 0.03 -0.55 8.42 7.88 3hktA1 LYS 260 HA -0.32 0.21 0.55 -0.75 4.32 4.01 3hktA1 LYS 260 HB2 -0.19 -0.00 0.08 -0.04 1.87 1.73 3hktA1 LYS 260 HB3 -0.22 0.05 0.07 -0.04 1.79 1.65 3hktA1 LYS 260 HG2 -1.43 0.03 -0.11 -0.04 1.46 -0.09 3hktA1 LYS 260 HG3 -0.65 -0.01 0.00 -0.04 1.46 0.77 3hktA1 LYS 260 HD2 -0.21 -0.01 0.01 -0.04 1.69 1.44 3hktA1 LYS 260 HD3 -0.24 0.02 0.00 -0.04 1.68 1.42 3hktA1 LYS 260 HE2 -0.50 0.01 -0.05 -0.04 2.99 2.41 3hktA1 LYS 260 HE3 -0.15 -0.00 -0.01 -0.04 2.99 2.78