============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 3 0.840 13.567 21.353 37.083 -99.200 -91.000 HIS 10 0.900 16.634 39.069 16.462 -99.200 -91.000 TRP 15 1.040 19.071 43.752 5.505 -99.200 -91.000 TRP6 15 1.020 19.100 41.836 4.122 -99.200 -91.000 PHE 21 1.000 9.418 39.018 3.037 -99.200 -91.000 TRP 24 1.040 18.320 29.889 8.263 -99.200 -91.000 TRP6 24 1.020 19.698 27.972 8.329 -99.200 -91.000 TYR 43 0.840 13.855 46.018 31.559 -99.200 -91.000 PHE 49 1.000 14.703 36.070 36.538 -99.200 -91.000 PHE 51 1.000 19.777 33.843 32.671 -99.200 -91.000 TYR 55 0.840 21.821 25.465 25.521 -99.200 -91.000 TRP 67 1.040 28.627 37.381 22.819 -99.200 -91.000 TRP6 67 1.020 30.193 38.001 21.162 -99.200 -91.000 HIS 77 0.900 30.261 33.636 35.567 -99.200 -91.000 TRP 84 1.040 22.470 23.273 12.612 -99.200 -91.000 TRP6 84 1.020 20.453 22.386 11.759 -99.200 -91.000 HIS 90 0.900 16.463 29.796 3.840 -99.200 -91.000 TYR 106 0.840 6.943 35.519 -5.754 -99.200 -91.000 TRP 114 1.040 4.448 31.731 0.010 -99.200 -91.000 TRP6 114 1.020 5.064 32.979 -1.894 -99.200 -91.000 TYR 118 0.840 2.677 24.589 12.160 -99.200 -91.000 TRP 132 1.040 21.606 25.234 -0.028 -99.200 -91.000 TRP6 132 1.020 23.341 23.728 -0.577 -99.200 -91.000 HIS 135 0.900 26.658 26.990 -2.735 -99.200 -91.000 TYR 139 0.840 24.798 27.841 8.502 -99.200 -91.000 PHE 149 1.000 18.072 23.057 -1.361 -99.200 -91.000 PHE 163 1.000 20.530 23.154 20.945 -99.200 -91.000 TRP 164 1.040 12.342 20.658 24.988 -99.200 -91.000 TRP6 164 1.020 12.372 22.415 26.563 -99.200 -91.000 PHE 165 1.000 11.665 16.232 23.321 -99.200 -91.000 HIS 167 0.900 22.819 19.452 22.832 -99.200 -91.000 HIS 183 0.900 17.190 34.497 15.138 -99.200 -91.000 HIS 193 0.900 7.837 19.736 23.619 -99.200 -91.000 TYR 215 0.840 7.002 29.532 28.834 -99.200 -91.000 HIS 226 0.900 3.032 31.569 29.334 -99.200 -91.000 TYR 227 0.840 7.114 35.811 35.549 -99.200 -91.000 TYR 228 0.840 5.974 38.126 27.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kkkD1 THR 2 HA -0.12 -0.05 0.22 -0.75 4.39 3.68 3kkkD1 THR 2 HB -0.10 -0.10 0.04 -0.04 4.32 4.11 3kkkD1 THR 2 HG23 -0.47 0.02 -0.11 -0.04 1.22 0.61 3kkkD1 THR 3 H -0.26 0.21 0.17 -0.55 8.28 7.86 3kkkD1 THR 3 HA -0.18 0.18 0.60 -0.75 4.39 4.24 3kkkD1 THR 3 HB -0.01 0.02 0.14 -0.04 4.32 4.43 3kkkD1 THR 3 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.97 3kkkD1 TYR 4 H 0.08 0.54 0.36 -0.55 8.29 8.72 3kkkD1 TYR 4 HA 0.06 0.17 0.80 -0.75 4.56 4.83 3kkkD1 TYR 4 HB2 0.09 -0.08 -0.06 -0.04 3.06 2.96 3kkkD1 TYR 4 HB3 0.07 0.03 0.05 -0.04 2.98 3.09 3kkkD1 TYR 4 HD2 0.05 0.00 -0.12 -0.04 7.15 7.04 3kkkD1 TYR 4 HE2 0.03 -0.00 -0.06 -0.04 6.85 6.78 3kkkD1 THR 5 H 0.23 0.25 0.17 -0.55 8.28 8.38 3kkkD1 THR 5 HA 0.19 0.31 1.14 -0.75 4.39 5.27 3kkkD1 THR 5 HB 0.15 -0.01 0.14 -0.04 4.32 4.56 3kkkD1 THR 5 HG23 0.27 0.00 -0.11 -0.04 1.22 1.34 3kkkD1 LEU 6 H 0.21 0.69 0.39 -0.55 8.37 9.10 3kkkD1 LEU 6 HA 0.21 0.22 1.00 -0.75 4.35 5.03 3kkkD1 LEU 6 HB2 0.19 0.01 -0.04 -0.04 1.64 1.76 3kkkD1 LEU 6 HB3 0.20 -0.02 0.11 -0.04 1.64 1.89 3kkkD1 LEU 6 HG 0.12 -0.03 -0.30 -0.04 1.64 1.39 3kkkD1 LEU 6 HD13 0.16 0.02 -0.03 -0.04 0.93 1.04 3kkkD1 LEU 6 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.91 3kkkD1 VAL 7 H 0.18 0.56 0.33 -0.55 8.24 8.76 3kkkD1 VAL 7 HA 0.07 0.25 1.07 -0.75 4.13 4.77 3kkkD1 VAL 7 HB 0.19 0.02 0.16 -0.04 2.12 2.45 3kkkD1 VAL 7 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.68 3kkkD1 VAL 7 HG23 0.23 0.01 -0.21 -0.04 0.95 0.94 3kkkD1 LEU 8 H 0.04 0.80 0.37 -0.55 8.37 9.02 3kkkD1 LEU 8 HA 0.00 0.21 1.01 -0.75 4.35 4.82 3kkkD1 LEU 8 HB2 0.04 -0.01 0.11 -0.04 1.64 1.74 3kkkD1 LEU 8 HB3 0.00 -0.06 0.07 -0.04 1.64 1.61 3kkkD1 LEU 8 HG 0.05 0.07 -0.15 -0.04 1.64 1.57 3kkkD1 LEU 8 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 3kkkD1 LEU 8 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 3kkkD1 LEU 9 H -0.02 0.56 0.29 -0.55 8.37 8.65 3kkkD1 LEU 9 HA 0.02 0.13 0.60 -0.75 4.35 4.36 3kkkD1 LEU 9 HB2 -0.01 0.09 -0.28 -0.04 1.64 1.40 3kkkD1 LEU 9 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.47 3kkkD1 LEU 9 HG -0.01 -0.03 -0.37 -0.04 1.64 1.18 3kkkD1 LEU 9 HD13 0.03 -0.00 -0.28 -0.04 0.93 0.64 3kkkD1 LEU 9 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.66 3kkkD1 ARG 10 H 0.00 0.26 0.09 -0.55 8.46 8.27 3kkkD1 ARG 10 HA -0.10 0.17 0.72 -0.75 4.34 4.37 3kkkD1 ARG 10 HB2 -0.03 0.01 -0.07 -0.04 1.90 1.77 3kkkD1 ARG 10 HB3 -0.04 0.11 0.09 -0.04 1.80 1.92 3kkkD1 ARG 10 HG2 -0.28 0.23 -0.06 -0.04 1.67 1.52 3kkkD1 ARG 10 HG3 -0.18 -0.24 -0.00 -0.04 1.67 1.20 3kkkD1 ARG 10 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.11 3kkkD1 ARG 10 HD3 -0.06 0.17 -0.23 -0.04 3.22 3.05 3kkkD1 HIS 11 H -0.19 0.45 0.31 -0.55 8.41 8.44 3kkkD1 HIS 11 HA -0.06 0.04 0.42 -0.75 4.63 4.28 3kkkD1 HIS 11 HB2 -0.09 0.05 0.10 -0.04 3.26 3.28 3kkkD1 HIS 11 HB3 -0.17 0.01 0.11 -0.04 3.20 3.11 3kkkD1 HIS 11 HD2 -0.54 0.05 -0.14 -0.04 6.97 6.29 3kkkD1 HIS 11 HE1 0.07 -0.09 0.00 -0.04 7.75 7.69 3kkkD1 GLY 12 H 0.09 0.15 0.18 -0.55 8.43 8.30 3kkkD1 GLY 12 HA2 0.03 0.12 0.46 -0.51 4.01 4.11 3kkkD1 GLY 12 HA3 0.05 -0.00 0.44 -0.51 4.01 3.99 3kkkD1 GLU 13 H 0.05 0.11 0.10 -0.55 8.60 8.31 3kkkD1 GLU 13 HA 0.09 0.08 0.40 -0.75 4.29 4.11 3kkkD1 GLU 13 HB2 0.04 0.09 0.10 -0.04 2.09 2.28 3kkkD1 GLU 13 HB3 0.04 -0.19 0.10 -0.04 1.99 1.90 3kkkD1 GLU 13 HG2 0.06 0.18 -0.11 -0.04 2.34 2.43 3kkkD1 GLU 13 HG3 0.05 0.05 0.01 -0.04 2.34 2.41 3kkkD1 SER 14 H 0.12 0.14 0.25 -0.55 8.46 8.42 3kkkD1 SER 14 HA 0.01 0.14 0.87 -0.75 4.49 4.75 3kkkD1 SER 14 HB2 -0.03 0.16 0.06 -0.04 3.95 4.09 3kkkD1 SER 14 HB3 0.04 0.11 0.08 -0.04 3.93 4.12 3kkkD1 THR 15 H 0.01 0.62 0.09 -0.55 8.28 8.45 3kkkD1 THR 15 HA 0.09 0.04 0.38 -0.75 4.39 4.14 3kkkD1 THR 15 HB 0.16 0.04 0.01 -0.04 4.32 4.49 3kkkD1 THR 15 HG23 0.03 0.03 -0.10 -0.04 1.22 1.13 3kkkD1 TRP 16 H 0.25 0.10 -0.22 -0.55 7.97 7.56 3kkkD1 TRP 16 HA 0.00 0.16 0.48 -0.75 4.62 4.50 3kkkD1 TRP 16 HB2 0.02 -0.03 0.01 -0.04 3.23 3.18 3kkkD1 TRP 16 HB3 0.01 0.10 -0.09 -0.04 3.23 3.21 3kkkD1 TRP 16 HD1 0.01 -0.07 -0.28 -0.04 7.22 6.84 3kkkD1 TRP 16 HE1 0.01 0.04 -0.06 -0.04 10.20 10.15 3kkkD1 TRP 16 HE3 0.04 -0.02 -0.30 -0.04 7.59 7.27 3kkkD1 TRP 16 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.42 3kkkD1 TRP 16 HZ3 0.05 0.07 0.05 -0.04 7.13 7.26 3kkkD1 TRP 16 HH2 0.04 0.04 -0.03 -0.04 7.19 7.21 3kkkD1 ASN 17 H 0.18 0.13 -0.26 -0.55 8.53 8.03 3kkkD1 ASN 17 HA 0.07 0.09 0.58 -0.75 4.76 4.75 3kkkD1 ASN 17 HB2 0.08 0.13 0.10 -0.04 2.88 3.15 3kkkD1 ASN 17 HB3 0.06 0.06 0.07 -0.04 2.79 2.94 3kkkD1 ASN 17 HD21 0.13 0.01 0.05 -0.04 7.03 7.18 3kkkD1 ASN 17 HD22 0.09 0.06 0.05 -0.04 7.74 7.90 3kkkD1 LYS 18 H 0.09 0.26 -0.37 -0.55 8.42 7.84 3kkkD1 LYS 18 HA 0.02 0.10 0.53 -0.75 4.32 4.22 3kkkD1 LYS 18 HB2 0.06 0.22 0.10 -0.04 1.87 2.20 3kkkD1 LYS 18 HB3 0.03 0.01 0.08 -0.04 1.79 1.86 3kkkD1 LYS 18 HG2 0.03 -0.00 0.01 -0.04 1.46 1.47 3kkkD1 LYS 18 HG3 0.06 0.01 0.03 -0.04 1.46 1.52 3kkkD1 LYS 18 HD2 0.04 -0.14 0.01 -0.04 1.69 1.55 3kkkD1 LYS 18 HD3 0.05 0.03 0.06 -0.04 1.68 1.77 3kkkD1 LYS 18 HE2 0.03 -0.04 0.03 -0.04 2.99 2.97 3kkkD1 LYS 18 HE3 0.03 0.06 0.02 -0.04 2.99 3.07 3kkkD1 GLU 19 H 0.02 0.18 -0.41 -0.55 8.60 7.84 3kkkD1 GLU 19 HA -0.05 0.18 0.73 -0.75 4.29 4.40 3kkkD1 GLU 19 HB2 -0.20 0.01 0.01 -0.04 2.09 1.88 3kkkD1 GLU 19 HB3 -0.16 -0.01 0.09 -0.04 1.99 1.88 3kkkD1 GLU 19 HG2 -0.02 0.03 -0.09 -0.04 2.34 2.21 3kkkD1 GLU 19 HG3 0.04 0.09 -0.01 -0.04 2.34 2.41 3kkkD1 ASN 20 H -0.04 0.21 -0.39 -0.55 8.53 7.77 3kkkD1 ASN 20 HA -0.09 0.05 0.34 -0.75 4.76 4.31 3kkkD1 ASN 20 HB2 -0.09 0.09 0.14 -0.04 2.88 2.97 3kkkD1 ASN 20 HB3 -0.11 -0.11 0.21 -0.04 2.79 2.73 3kkkD1 ASN 20 HD21 -0.03 0.03 -0.02 -0.04 7.03 6.98 3kkkD1 ASN 20 HD22 -0.05 -0.08 0.01 -0.04 7.74 7.58 3kkkD1 LYS 21 H -0.09 0.36 0.01 -0.55 8.42 8.14 3kkkD1 LYS 21 HA -0.25 0.16 0.91 -0.75 4.32 4.38 3kkkD1 LYS 21 HB2 -0.39 -0.11 -0.10 -0.04 1.87 1.22 3kkkD1 LYS 21 HB3 -0.51 0.09 -0.24 -0.04 1.79 1.08 3kkkD1 LYS 21 HG2 -0.35 -0.00 -0.26 -0.04 1.46 0.81 3kkkD1 LYS 21 HG3 -0.31 0.02 -0.58 -0.04 1.46 0.56 3kkkD1 LYS 21 HD2 -0.51 0.01 -0.07 -0.04 1.69 1.08 3kkkD1 LYS 21 HD3 -1.28 -0.11 -0.08 -0.04 1.68 0.17 3kkkD1 LYS 21 HE2 -1.49 -0.03 -0.11 -0.04 2.99 1.32 3kkkD1 LYS 21 HE3 -0.54 0.09 -0.05 -0.04 2.99 2.44 3kkkD1 PHE 22 H 0.01 0.59 0.17 -0.55 8.34 8.55 3kkkD1 PHE 22 HA 0.12 0.01 0.56 -0.75 4.62 4.55 3kkkD1 PHE 22 HB2 0.07 0.24 -0.01 -0.04 3.15 3.40 3kkkD1 PHE 22 HB3 0.07 -0.06 -0.16 -0.04 3.06 2.88 3kkkD1 PHE 22 HD2 0.07 0.09 -0.03 -0.04 7.28 7.37 3kkkD1 PHE 22 HE2 0.10 0.00 -0.09 -0.04 7.38 7.35 3kkkD1 PHE 22 HZ 0.11 0.01 -0.06 -0.04 7.32 7.34 3kkkD1 THR 23 H 0.29 0.09 0.17 -0.55 8.28 8.27 3kkkD1 THR 23 HA 0.50 0.14 0.59 -0.75 4.39 4.87 3kkkD1 THR 23 HB 0.17 -0.06 0.19 -0.04 4.32 4.58 3kkkD1 THR 23 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.06 3kkkD1 GLY 24 H 0.15 0.06 0.14 -0.55 8.43 8.23 3kkkD1 GLY 24 HA2 0.12 0.33 0.32 -0.51 4.01 4.27 3kkkD1 GLY 24 HA3 0.02 -0.13 0.54 -0.51 4.01 3.92 3kkkD1 TRP 25 H 0.11 0.09 0.20 -0.55 7.97 7.82 3kkkD1 TRP 25 HA -0.06 0.07 0.48 -0.75 4.62 4.35 3kkkD1 TRP 25 HB2 0.01 0.03 0.10 -0.04 3.23 3.33 3kkkD1 TRP 25 HB3 0.04 0.02 0.10 -0.04 3.23 3.34 3kkkD1 TRP 25 HD1 -0.02 -0.15 -0.48 -0.04 7.22 6.53 3kkkD1 TRP 25 HE1 0.06 0.21 -0.06 -0.04 10.20 10.37 3kkkD1 TRP 25 HE3 -0.25 -0.01 0.04 -0.04 7.59 7.32 3kkkD1 TRP 25 HZ2 0.14 0.07 -0.01 -0.04 7.44 7.59 3kkkD1 TRP 25 HZ3 -1.28 0.01 -0.00 -0.04 7.13 5.82 3kkkD1 TRP 25 HH2 -0.25 0.07 -0.01 -0.04 7.19 6.95 3kkkD1 THR 26 H 0.08 0.39 -0.23 -0.55 8.28 7.96 3kkkD1 THR 26 HA -0.00 0.05 0.43 -0.75 4.39 4.11 3kkkD1 THR 26 HB -0.28 -0.13 0.04 -0.04 4.32 3.91 3kkkD1 THR 26 HG23 -0.33 -0.00 -0.08 -0.04 1.22 0.77 3kkkD1 ASP 27 H -0.11 0.17 0.13 -0.55 8.40 8.04 3kkkD1 ASP 27 HA -0.15 0.05 0.48 -0.75 4.63 4.26 3kkkD1 ASP 27 HB2 -0.08 0.12 0.16 -0.04 2.71 2.87 3kkkD1 ASP 27 HB3 -0.11 0.02 0.24 -0.04 2.70 2.82 3kkkD1 VAL 28 H -0.33 0.39 -0.08 -0.55 8.24 7.67 3kkkD1 VAL 28 HA -0.36 0.19 0.61 -0.75 4.13 3.81 3kkkD1 VAL 28 HB -0.58 -0.00 0.07 -0.04 2.12 1.57 3kkkD1 VAL 28 HG13 -1.71 0.02 -0.13 -0.04 0.97 -0.90 3kkkD1 VAL 28 HG23 -0.28 0.00 -0.05 -0.04 0.95 0.58 3kkkD1 PRO 29 HA -0.15 0.04 0.41 -0.51 4.44 4.23 3kkkD1 PRO 29 HB2 -0.07 0.20 0.04 -0.04 2.28 2.41 3kkkD1 PRO 29 HB3 -0.09 0.06 0.08 -0.04 2.02 2.02 3kkkD1 PRO 29 HG2 -0.06 -0.03 -0.01 -0.04 2.03 1.89 3kkkD1 PRO 29 HG3 -0.06 0.10 0.06 -0.04 2.03 2.08 3kkkD1 PRO 29 HD2 -0.20 -0.00 0.19 -0.04 3.68 3.63 3kkkD1 PRO 29 HD3 -0.16 0.23 0.21 -0.04 3.65 3.89 3kkkD1 LEU 30 H -0.11 0.13 0.09 -0.55 8.37 7.94 3kkkD1 LEU 30 HA -0.05 0.04 0.62 -0.75 4.35 4.21 3kkkD1 LEU 30 HB2 -0.05 -0.00 -0.02 -0.04 1.64 1.53 3kkkD1 LEU 30 HB3 -0.02 0.02 -0.10 -0.04 1.64 1.51 3kkkD1 LEU 30 HG -0.13 -0.09 0.07 -0.04 1.64 1.44 3kkkD1 LEU 30 HD13 -0.05 0.04 -0.24 -0.04 0.93 0.64 3kkkD1 LEU 30 HD23 -0.07 0.03 -0.10 -0.04 0.89 0.71 3kkkD1 SER 31 H 0.02 0.70 0.36 -0.55 8.46 8.98 3kkkD1 SER 31 HA 0.02 0.17 0.62 -0.75 4.49 4.54 3kkkD1 SER 31 HB2 0.03 -0.00 0.09 -0.04 3.95 4.02 3kkkD1 SER 31 HB3 0.04 0.06 -0.31 -0.04 3.93 3.69 3kkkD1 GLU 32 H 0.02 0.21 0.13 -0.55 8.60 8.41 3kkkD1 GLU 32 HA 0.01 0.14 0.39 -0.75 4.29 4.07 3kkkD1 GLU 32 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 3kkkD1 GLU 32 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 3kkkD1 GLU 32 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 3kkkD1 GLU 32 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 3kkkD1 LYS 33 H 0.02 0.10 -0.14 -0.55 8.42 7.84 3kkkD1 LYS 33 HA 0.01 0.14 0.48 -0.75 4.32 4.20 3kkkD1 LYS 33 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 3kkkD1 LYS 33 HB3 0.02 -0.05 0.04 -0.04 1.79 1.76 3kkkD1 LYS 33 HG2 0.02 -0.05 -0.15 -0.04 1.46 1.24 3kkkD1 LYS 33 HG3 0.02 0.06 0.06 -0.04 1.46 1.55 3kkkD1 LYS 33 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 3kkkD1 LYS 33 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3kkkD1 LYS 33 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3kkkD1 LYS 33 HE3 0.02 0.04 -0.00 -0.04 2.99 3.00 3kkkD1 GLY 34 H 0.02 0.15 -0.32 -0.55 8.43 7.73 3kkkD1 GLY 34 HA2 0.03 -0.09 0.52 -0.51 4.01 3.96 3kkkD1 GLY 34 HA3 0.03 0.19 0.24 -0.51 4.01 3.96 3kkkD1 GLU 35 H 0.01 0.38 -0.29 -0.55 8.60 8.15 3kkkD1 GLU 35 HA 0.00 0.09 0.62 -0.75 4.29 4.25 3kkkD1 GLU 35 HB2 0.01 0.11 0.16 -0.04 2.09 2.32 3kkkD1 GLU 35 HB3 0.01 0.02 -0.03 -0.04 1.99 1.94 3kkkD1 GLU 35 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.28 3kkkD1 GLU 35 HG3 -0.01 0.02 -0.11 -0.04 2.34 2.20 3kkkD1 GLU 36 H 0.01 0.45 -0.02 -0.55 8.60 8.50 3kkkD1 GLU 36 HA -0.01 0.06 0.48 -0.75 4.29 4.07 3kkkD1 GLU 36 HB2 0.01 0.05 0.20 -0.04 2.09 2.31 3kkkD1 GLU 36 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 3kkkD1 GLU 36 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 3kkkD1 GLU 36 HG3 0.01 0.15 0.11 -0.04 2.34 2.56 3kkkD1 GLU 37 H 0.00 0.47 -0.12 -0.55 8.60 8.41 3kkkD1 GLU 37 HA -0.01 0.08 0.43 -0.75 4.29 4.04 3kkkD1 GLU 37 HB2 0.02 -0.05 0.18 -0.04 2.09 2.19 3kkkD1 GLU 37 HB3 0.02 0.03 -0.00 -0.04 1.99 2.00 3kkkD1 GLU 37 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 3kkkD1 GLU 37 HG3 0.02 0.12 0.09 -0.04 2.34 2.53 3kkkD1 ALA 38 H -0.00 0.30 -0.27 -0.55 8.40 7.88 3kkkD1 ALA 38 HA -0.01 0.01 0.43 -0.75 4.34 4.02 3kkkD1 ALA 38 HB3 0.00 0.06 0.16 -0.04 1.41 1.59 3kkkD1 ILE 39 H -0.02 0.40 -0.23 -0.55 8.25 7.85 3kkkD1 ILE 39 HA -0.02 0.12 0.44 -0.75 4.18 3.97 3kkkD1 ILE 39 HB -0.03 0.07 0.19 -0.04 1.89 2.07 3kkkD1 ILE 39 HG12 0.00 0.03 0.04 -0.04 1.49 1.52 3kkkD1 ILE 39 HG13 0.00 0.11 0.05 -0.04 1.21 1.33 3kkkD1 ILE 39 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.77 3kkkD1 ILE 39 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 3kkkD1 ALA 40 H -0.09 0.64 0.01 -0.55 8.40 8.41 3kkkD1 ALA 40 HA -0.29 0.00 0.51 -0.75 4.34 3.80 3kkkD1 ALA 40 HB3 -0.20 0.02 0.14 -0.04 1.41 1.32 3kkkD1 ALA 41 H -0.14 0.64 -0.06 -0.55 8.40 8.29 3kkkD1 ALA 41 HA -0.05 0.04 0.51 -0.75 4.34 4.08 3kkkD1 ALA 41 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 3kkkD1 GLY 42 H -0.07 0.38 -0.37 -0.55 8.43 7.82 3kkkD1 GLY 42 HA2 0.04 -0.00 0.41 -0.51 4.01 3.95 3kkkD1 GLY 42 HA3 -0.00 0.10 0.36 -0.51 4.01 3.96 3kkkD1 LYS 43 H -0.14 0.44 -0.11 -0.55 8.42 8.05 3kkkD1 LYS 43 HA 0.01 0.10 0.46 -0.75 4.32 4.13 3kkkD1 LYS 43 HB2 -0.21 0.10 0.18 -0.04 1.87 1.89 3kkkD1 LYS 43 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 3kkkD1 LYS 43 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 3kkkD1 LYS 43 HG3 -0.06 0.14 0.06 -0.04 1.46 1.56 3kkkD1 LYS 43 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 3kkkD1 LYS 43 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3kkkD1 LYS 43 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 3kkkD1 LYS 43 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 3kkkD1 TYR 44 H -0.18 0.47 -0.17 -0.55 8.29 7.85 3kkkD1 TYR 44 HA 0.06 0.00 0.42 -0.75 4.56 4.28 3kkkD1 TYR 44 HB2 0.03 0.10 0.19 -0.04 3.06 3.33 3kkkD1 TYR 44 HB3 0.05 0.00 0.04 -0.04 2.98 3.03 3kkkD1 TYR 44 HD2 0.04 -0.04 0.04 -0.04 7.15 7.15 3kkkD1 TYR 44 HE2 0.03 -0.04 0.00 -0.04 6.85 6.79 3kkkD1 LEU 45 H 0.14 0.52 -0.09 -0.55 8.37 8.39 3kkkD1 LEU 45 HA 0.14 0.02 0.38 -0.75 4.35 4.14 3kkkD1 LEU 45 HB2 0.14 0.11 0.10 -0.04 1.64 1.95 3kkkD1 LEU 45 HB3 0.18 0.03 -0.03 -0.04 1.64 1.78 3kkkD1 LEU 45 HG 0.07 0.10 0.07 -0.04 1.64 1.84 3kkkD1 LEU 45 HD13 0.19 -0.02 -0.13 -0.04 0.93 0.92 3kkkD1 LEU 45 HD23 -0.28 -0.02 -0.06 -0.04 0.89 0.49 3kkkD1 LYS 46 H 0.11 0.45 -0.19 -0.55 8.42 8.24 3kkkD1 LYS 46 HA 0.09 0.10 0.43 -0.75 4.32 4.19 3kkkD1 LYS 46 HB2 0.07 0.06 0.13 -0.04 1.87 2.09 3kkkD1 LYS 46 HB3 0.07 0.01 0.12 -0.04 1.79 1.95 3kkkD1 LYS 46 HG2 0.05 -0.06 -0.16 -0.04 1.46 1.25 3kkkD1 LYS 46 HG3 0.05 0.06 0.07 -0.04 1.46 1.60 3kkkD1 LYS 46 HD2 0.04 0.19 0.07 -0.04 1.69 1.95 3kkkD1 LYS 46 HD3 0.04 -0.09 -0.00 -0.04 1.68 1.59 3kkkD1 LYS 46 HE2 0.03 -0.08 -0.02 -0.04 2.99 2.88 3kkkD1 LYS 46 HE3 0.03 0.10 -0.03 -0.04 2.99 3.05 3kkkD1 GLU 47 H 0.12 0.49 -0.16 -0.55 8.60 8.50 3kkkD1 GLU 47 HA 0.07 -0.00 0.42 -0.75 4.29 4.02 3kkkD1 GLU 47 HB2 0.11 0.08 0.17 -0.04 2.09 2.41 3kkkD1 GLU 47 HB3 0.15 0.10 0.16 -0.04 1.99 2.36 3kkkD1 GLU 47 HG2 0.08 0.01 -0.11 -0.04 2.34 2.27 3kkkD1 GLU 47 HG3 0.07 -0.04 0.07 -0.04 2.34 2.39 3kkkD1 LYS 48 H 0.19 0.37 -0.35 -0.55 8.42 8.08 3kkkD1 LYS 48 HA 0.10 0.08 0.62 -0.75 4.32 4.37 3kkkD1 LYS 48 HB2 0.51 0.04 0.06 -0.04 1.87 2.43 3kkkD1 LYS 48 HB3 0.31 -0.06 0.12 -0.04 1.79 2.12 3kkkD1 LYS 48 HG2 0.17 0.05 -0.02 -0.04 1.46 1.62 3kkkD1 LYS 48 HG3 0.23 -0.06 -0.02 -0.04 1.46 1.56 3kkkD1 LYS 48 HD2 0.14 -0.03 -0.01 -0.04 1.69 1.76 3kkkD1 LYS 48 HD3 0.10 0.05 -0.06 -0.04 1.68 1.72 3kkkD1 LYS 48 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.95 3kkkD1 LYS 48 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 3kkkD1 ASN 49 H 0.10 0.45 -0.54 -0.55 8.53 7.99 3kkkD1 ASN 49 HA 0.02 0.09 0.28 -0.75 4.76 4.40 3kkkD1 ASN 49 HB2 -0.01 -0.01 -0.22 -0.04 2.88 2.60 3kkkD1 ASN 49 HB3 -0.08 0.06 0.05 -0.04 2.79 2.78 3kkkD1 ASN 49 HD21 -0.04 -0.06 0.03 -0.04 7.03 6.92 3kkkD1 ASN 49 HD22 -0.07 -0.00 0.06 -0.04 7.74 7.68 3kkkD1 PHE 50 H 0.26 0.54 -0.13 -0.55 8.34 8.47 3kkkD1 PHE 50 HA -0.15 0.05 0.63 -0.75 4.62 4.39 3kkkD1 PHE 50 HB2 -0.04 -0.03 0.05 -0.04 3.15 3.09 3kkkD1 PHE 50 HB3 -0.40 -0.01 -0.14 -0.04 3.06 2.47 3kkkD1 PHE 50 HD2 -0.01 0.05 -0.09 -0.04 7.28 7.19 3kkkD1 PHE 50 HE2 0.09 -0.03 -0.08 -0.04 7.38 7.32 3kkkD1 PHE 50 HZ 0.15 -0.04 -0.08 -0.04 7.32 7.31 3kkkD1 LYS 51 H -0.25 0.16 0.18 -0.55 8.42 7.95 3kkkD1 LYS 51 HA -0.19 0.17 0.78 -0.75 4.32 4.33 3kkkD1 LYS 51 HB2 -0.10 -0.03 0.03 -0.04 1.87 1.73 3kkkD1 LYS 51 HB3 -0.04 -0.01 0.04 -0.04 1.79 1.74 3kkkD1 LYS 51 HG2 -0.09 0.16 -0.16 -0.04 1.46 1.33 3kkkD1 LYS 51 HG3 -0.04 -0.04 -0.03 -0.04 1.46 1.31 3kkkD1 LYS 51 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 3kkkD1 LYS 51 HD3 -0.03 0.13 -0.21 -0.04 1.68 1.53 3kkkD1 LYS 51 HE2 0.01 0.03 -0.07 -0.04 2.99 2.93 3kkkD1 LYS 51 HE3 -0.02 0.04 -0.15 -0.04 2.99 2.82 3kkkD1 PHE 52 H 0.01 0.25 0.12 -0.55 8.34 8.17 3kkkD1 PHE 52 HA 0.06 0.16 0.80 -0.75 4.62 4.89 3kkkD1 PHE 52 HB2 -0.00 -0.03 -0.08 -0.04 3.15 3.00 3kkkD1 PHE 52 HB3 0.01 0.08 -0.05 -0.04 3.06 3.06 3kkkD1 PHE 52 HD2 0.06 0.00 -0.34 -0.04 7.28 6.97 3kkkD1 PHE 52 HE2 0.10 0.00 -0.21 -0.04 7.38 7.22 3kkkD1 PHE 52 HZ 0.01 -0.05 -0.17 -0.04 7.32 7.06 3kkkD1 ASP 53 H 0.17 0.56 0.36 -0.55 8.40 8.95 3kkkD1 ASP 53 HA 0.07 0.15 0.87 -0.75 4.63 4.96 3kkkD1 ASP 53 HB2 0.07 -0.03 0.12 -0.04 2.71 2.82 3kkkD1 ASP 53 HB3 0.05 0.02 0.12 -0.04 2.70 2.84 3kkkD1 VAL 54 H 0.08 0.37 0.23 -0.55 8.24 8.37 3kkkD1 VAL 54 HA -0.10 0.26 0.50 -0.75 4.13 4.04 3kkkD1 VAL 54 HB -0.09 0.11 -0.10 -0.04 2.12 1.99 3kkkD1 VAL 54 HG13 -0.02 -0.04 -0.17 -0.04 0.97 0.70 3kkkD1 VAL 54 HG23 -0.53 -0.01 -0.15 -0.04 0.95 0.22 3kkkD1 VAL 55 H -0.19 0.68 0.26 -0.55 8.24 8.45 3kkkD1 VAL 55 HA -0.18 0.23 1.01 -0.75 4.13 4.44 3kkkD1 VAL 55 HB -0.09 -0.00 0.11 -0.04 2.12 2.10 3kkkD1 VAL 55 HG13 -0.11 -0.03 -0.15 -0.04 0.97 0.64 3kkkD1 VAL 55 HG23 -0.17 0.00 -0.17 -0.04 0.95 0.57 3kkkD1 TYR 56 H 0.04 0.67 0.38 -0.55 8.29 8.82 3kkkD1 TYR 56 HA 0.00 0.26 1.07 -0.75 4.56 5.13 3kkkD1 TYR 56 HB2 0.05 -0.03 0.16 -0.04 3.06 3.21 3kkkD1 TYR 56 HB3 0.08 -0.01 0.03 -0.04 2.98 3.03 3kkkD1 TYR 56 HD2 0.14 0.04 -0.05 -0.04 7.15 7.24 3kkkD1 TYR 56 HE2 0.02 0.02 -0.12 -0.04 6.85 6.73 3kkkD1 THR 57 H 0.01 0.71 0.39 -0.55 8.28 8.84 3kkkD1 THR 57 HA -0.07 0.21 0.65 -0.75 4.39 4.43 3kkkD1 THR 57 HB -0.09 0.00 -0.17 -0.04 4.32 4.02 3kkkD1 THR 57 HG23 -0.12 0.07 -0.16 -0.04 1.22 0.96 3kkkD1 SER 58 H -0.13 0.10 0.16 -0.55 8.46 8.04 3kkkD1 SER 58 HA -0.17 0.42 0.75 -0.75 4.49 4.74 3kkkD1 SER 58 HB2 -0.09 -0.05 0.02 -0.04 3.95 3.79 3kkkD1 SER 58 HB3 0.00 0.21 -0.16 -0.04 3.93 3.94 3kkkD1 VAL 59 H -0.14 0.18 -0.01 -0.55 8.24 7.72 3kkkD1 VAL 59 HA -0.14 0.27 0.78 -0.75 4.13 4.28 3kkkD1 VAL 59 HB -0.18 0.05 0.12 -0.04 2.12 2.06 3kkkD1 VAL 59 HG13 -0.06 0.00 -0.28 -0.04 0.97 0.59 3kkkD1 VAL 59 HG23 -0.11 0.00 -0.09 -0.04 0.95 0.72 3kkkD1 LEU 60 H -0.11 0.02 -0.22 -0.55 8.37 7.51 3kkkD1 LEU 60 HA -0.15 0.23 0.78 -0.75 4.35 4.46 3kkkD1 LEU 60 HB2 0.04 -0.10 0.10 -0.04 1.64 1.64 3kkkD1 LEU 60 HB3 -0.10 0.05 0.02 -0.04 1.64 1.57 3kkkD1 LEU 60 HG -0.23 -0.12 0.02 -0.04 1.64 1.27 3kkkD1 LEU 60 HD13 -0.37 0.02 0.02 -0.04 0.93 0.56 3kkkD1 LEU 60 HD23 -0.16 0.06 -0.14 -0.04 0.89 0.62 3kkkD1 LYS 61 H -0.18 0.28 0.10 -0.55 8.42 8.07 3kkkD1 LYS 61 HA -0.30 0.07 0.11 -0.75 4.32 3.45 3kkkD1 LYS 61 HB2 -0.23 0.02 0.04 -0.04 1.87 1.65 3kkkD1 LYS 61 HB3 -0.20 0.11 0.07 -0.04 1.79 1.73 3kkkD1 LYS 61 HG2 -0.18 0.03 -0.20 -0.04 1.46 1.08 3kkkD1 LYS 61 HG3 -0.18 -0.08 -0.32 -0.04 1.46 0.84 3kkkD1 LYS 61 HD2 -0.13 -0.04 -0.15 -0.04 1.69 1.33 3kkkD1 LYS 61 HD3 -0.13 -0.01 -0.05 -0.04 1.68 1.45 3kkkD1 LYS 61 HE2 -0.13 -0.02 0.01 -0.04 2.99 2.81 3kkkD1 LYS 61 HE3 -0.14 0.19 0.00 -0.04 2.99 3.01 3kkkD1 ARG 62 H -0.22 0.16 -0.31 -0.55 8.46 7.54 3kkkD1 ARG 62 HA -0.24 0.02 0.44 -0.75 4.34 3.81 3kkkD1 ARG 62 HB2 -0.50 0.00 -0.05 -0.04 1.90 1.31 3kkkD1 ARG 62 HB3 -0.27 0.20 -0.04 -0.04 1.80 1.65 3kkkD1 ARG 62 HG2 -0.21 -0.10 -0.05 -0.04 1.67 1.28 3kkkD1 ARG 62 HG3 -0.98 0.01 -0.17 -0.04 1.67 0.48 3kkkD1 ARG 62 HD2 -0.30 -0.04 -0.05 -0.04 3.22 2.79 3kkkD1 ARG 62 HD3 -0.19 0.16 -0.01 -0.04 3.22 3.14 3kkkD1 ALA 63 H -0.26 0.28 -0.20 -0.55 8.40 7.67 3kkkD1 ALA 63 HA -0.21 0.13 0.69 -0.75 4.34 4.20 3kkkD1 ALA 63 HB3 -0.35 0.07 0.08 -0.04 1.41 1.16 3kkkD1 ILE 64 H -0.29 0.36 -0.06 -0.55 8.25 7.71 3kkkD1 ILE 64 HA -0.36 0.11 0.30 -0.75 4.18 3.47 3kkkD1 ILE 64 HB -0.54 -0.06 -0.01 -0.04 1.89 1.24 3kkkD1 ILE 64 HG12 -0.27 0.09 -0.08 -0.04 1.49 1.19 3kkkD1 ILE 64 HG13 -0.26 -0.04 -0.19 -0.04 1.21 0.67 3kkkD1 ILE 64 HG23 -1.09 0.02 -0.15 -0.04 0.93 -0.34 3kkkD1 ILE 64 HD13 -0.25 -0.04 -0.32 -0.04 0.88 0.24 3kkkD1 CYS 65 H -0.38 0.64 -0.14 -0.55 8.50 8.08 3kkkD1 CYS 65 HA -0.32 0.06 0.42 -0.75 4.58 3.99 3kkkD1 CYS 65 HB2 -0.18 0.00 0.05 -0.04 2.97 2.80 3kkkD1 CYS 65 HB3 -0.08 0.00 0.01 -0.04 2.97 2.86 3kkkD1 THR 66 H -0.17 0.21 -0.58 -0.55 8.28 7.20 3kkkD1 THR 66 HA -0.03 0.03 0.60 -0.75 4.39 4.25 3kkkD1 THR 66 HB -0.08 0.20 0.15 -0.04 4.32 4.55 3kkkD1 THR 66 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 3kkkD1 ALA 67 H -0.12 0.51 -0.05 -0.55 8.40 8.20 3kkkD1 ALA 67 HA -0.02 0.03 0.34 -0.75 4.34 3.93 3kkkD1 ALA 67 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 3kkkD1 TRP 68 H 0.11 0.36 -0.32 -0.55 7.97 7.57 3kkkD1 TRP 68 HA -0.04 0.09 0.35 -0.75 4.62 4.27 3kkkD1 TRP 68 HB2 -0.04 -0.00 0.11 -0.04 3.23 3.25 3kkkD1 TRP 68 HB3 -0.03 -0.02 -0.08 -0.04 3.23 3.05 3kkkD1 TRP 68 HD1 -0.06 -0.02 -0.17 -0.04 7.22 6.93 3kkkD1 TRP 68 HE1 -0.05 0.02 -0.06 -0.04 10.20 10.07 3kkkD1 TRP 68 HE3 -0.04 -0.01 -0.05 -0.04 7.59 7.45 3kkkD1 TRP 68 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.33 3kkkD1 TRP 68 HZ3 -0.04 -0.02 -0.04 -0.04 7.13 6.99 3kkkD1 TRP 68 HH2 -0.04 -0.01 -0.04 -0.04 7.19 7.06 3kkkD1 ASN 69 H 0.15 0.49 -0.13 -0.55 8.53 8.49 3kkkD1 ASN 69 HA 0.08 0.01 0.50 -0.75 4.76 4.59 3kkkD1 ASN 69 HB2 0.04 0.12 0.16 -0.04 2.88 3.15 3kkkD1 ASN 69 HB3 0.03 -0.05 -0.11 -0.04 2.79 2.62 3kkkD1 ASN 69 HD21 0.04 -0.12 0.02 -0.04 7.03 6.93 3kkkD1 ASN 69 HD22 0.02 0.00 0.05 -0.04 7.74 7.77 3kkkD1 VAL 70 H 0.06 0.46 -0.34 -0.55 8.24 7.87 3kkkD1 VAL 70 HA 0.03 0.06 0.52 -0.75 4.13 3.99 3kkkD1 VAL 70 HB 0.02 0.10 0.09 -0.04 2.12 2.29 3kkkD1 VAL 70 HG13 0.07 -0.00 -0.23 -0.04 0.97 0.75 3kkkD1 VAL 70 HG23 0.00 0.02 -0.04 -0.04 0.95 0.88 3kkkD1 LEU 71 H 0.07 0.58 -0.04 -0.55 8.37 8.43 3kkkD1 LEU 71 HA 0.07 0.05 0.30 -0.75 4.35 4.01 3kkkD1 LEU 71 HB2 0.04 0.05 0.07 -0.04 1.64 1.76 3kkkD1 LEU 71 HB3 -0.01 -0.05 -0.30 -0.04 1.64 1.24 3kkkD1 LEU 71 HG 0.04 0.11 0.03 -0.04 1.64 1.78 3kkkD1 LEU 71 HD13 0.01 0.00 -0.12 -0.04 0.93 0.79 3kkkD1 LEU 71 HD23 0.04 0.03 -0.07 -0.04 0.89 0.85 3kkkD1 LYS 72 H 0.04 0.55 -0.33 -0.55 8.42 8.12 3kkkD1 LYS 72 HA -0.01 -0.03 0.35 -0.75 4.32 3.88 3kkkD1 LYS 72 HB2 0.00 0.13 0.10 -0.04 1.87 2.06 3kkkD1 LYS 72 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 3kkkD1 LYS 72 HG2 -0.00 0.00 -0.07 -0.04 1.46 1.35 3kkkD1 LYS 72 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 3kkkD1 LYS 72 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 3kkkD1 LYS 72 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.58 3kkkD1 LYS 72 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3kkkD1 LYS 72 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 3kkkD1 THR 73 H 0.03 0.48 -0.15 -0.55 8.28 8.08 3kkkD1 THR 73 HA 0.01 0.01 0.45 -0.75 4.39 4.12 3kkkD1 THR 73 HB 0.01 0.01 0.12 -0.04 4.32 4.43 3kkkD1 THR 73 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 3kkkD1 ALA 74 H 0.05 0.63 -0.14 -0.55 8.40 8.39 3kkkD1 ALA 74 HA 0.06 0.08 0.54 -0.75 4.34 4.26 3kkkD1 ALA 74 HB3 0.10 -0.01 0.03 -0.04 1.41 1.49 3kkkD1 ASP 75 H 0.03 0.22 -0.69 -0.55 8.40 7.42 3kkkD1 ASP 75 HA 0.03 -0.03 0.33 -0.75 4.63 4.20 3kkkD1 ASP 75 HB2 0.03 0.04 -0.21 -0.04 2.71 2.53 3kkkD1 ASP 75 HB3 0.04 0.11 0.29 -0.04 2.70 3.10 3kkkD1 LEU 76 H 0.03 0.72 -0.00 -0.55 8.37 8.57 3kkkD1 LEU 76 HA 0.07 0.17 0.78 -0.75 4.35 4.61 3kkkD1 LEU 76 HB2 0.05 -0.04 0.04 -0.04 1.64 1.65 3kkkD1 LEU 76 HB3 -0.07 -0.03 0.16 -0.04 1.64 1.65 3kkkD1 LEU 76 HG 0.07 0.17 -0.53 -0.04 1.64 1.31 3kkkD1 LEU 76 HD13 0.14 0.00 -0.04 -0.04 0.93 0.99 3kkkD1 LEU 76 HD23 0.10 0.03 0.01 -0.04 0.89 0.99 3kkkD1 LEU 77 H 0.03 0.18 -0.15 -0.55 8.37 7.88 3kkkD1 LEU 77 HA -0.07 0.08 0.21 -0.75 4.35 3.82 3kkkD1 LEU 77 HB2 -0.01 0.00 -0.00 -0.04 1.64 1.59 3kkkD1 LEU 77 HB3 -0.09 0.01 0.01 -0.04 1.64 1.54 3kkkD1 LEU 77 HG -0.02 0.02 -0.07 -0.04 1.64 1.53 3kkkD1 LEU 77 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.81 3kkkD1 LEU 77 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.58 3kkkD1 HIS 78 H 0.10 0.05 -0.40 -0.55 8.41 7.61 3kkkD1 HIS 78 HA -0.03 0.06 0.42 -0.75 4.63 4.33 3kkkD1 HIS 78 HB2 -0.01 -0.00 0.06 -0.04 3.26 3.27 3kkkD1 HIS 78 HB3 -0.01 -0.06 0.02 -0.04 3.20 3.11 3kkkD1 HIS 78 HD2 0.01 -0.01 -0.17 -0.04 6.97 6.75 3kkkD1 HIS 78 HE1 0.02 0.07 0.04 -0.04 7.75 7.83 3kkkD1 VAL 79 H -0.34 0.36 -0.41 -0.55 8.24 7.30 3kkkD1 VAL 79 HA -0.16 0.11 0.31 -0.75 4.13 3.64 3kkkD1 VAL 79 HB -0.12 -0.00 -0.01 -0.04 2.12 1.94 3kkkD1 VAL 79 HG13 -0.03 0.04 -0.51 -0.04 0.97 0.42 3kkkD1 VAL 79 HG23 -0.32 -0.03 0.02 -0.04 0.95 0.58 3kkkD1 PRO 80 HA -0.03 0.03 0.49 -0.51 4.44 4.42 3kkkD1 PRO 80 HB2 -0.06 -0.03 -0.04 -0.04 2.28 2.10 3kkkD1 PRO 80 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.07 3kkkD1 PRO 80 HG2 -0.05 0.06 0.23 -0.04 2.03 2.23 3kkkD1 PRO 80 HG3 -0.01 -0.00 0.14 -0.04 2.03 2.11 3kkkD1 PRO 80 HD2 -0.03 0.23 0.25 -0.04 3.68 4.09 3kkkD1 PRO 80 HD3 0.00 0.18 0.26 -0.04 3.65 4.04 3kkkD1 VAL 81 H -0.01 0.15 0.20 -0.55 8.24 8.04 3kkkD1 VAL 81 HA -0.08 0.29 0.96 -0.75 4.13 4.55 3kkkD1 VAL 81 HB 0.12 -0.05 0.11 -0.04 2.12 2.25 3kkkD1 VAL 81 HG13 0.03 -0.03 -0.20 -0.04 0.97 0.73 3kkkD1 VAL 81 HG23 0.13 0.03 -0.10 -0.04 0.95 0.97 3kkkD1 VAL 82 H -0.16 0.74 0.33 -0.55 8.24 8.60 3kkkD1 VAL 82 HA 0.00 0.14 0.96 -0.75 4.13 4.48 3kkkD1 VAL 82 HB -0.09 -0.02 0.11 -0.04 2.12 2.08 3kkkD1 VAL 82 HG13 0.21 -0.01 -0.13 -0.04 0.97 0.99 3kkkD1 VAL 82 HG23 -0.08 0.02 -0.16 -0.04 0.95 0.69 3kkkD1 LYS 83 H 0.00 0.21 0.11 -0.55 8.42 8.19 3kkkD1 LYS 83 HA -0.07 0.22 0.58 -0.75 4.32 4.29 3kkkD1 LYS 83 HB2 -0.04 -0.01 0.05 -0.04 1.87 1.83 3kkkD1 LYS 83 HB3 -0.09 -0.00 -0.20 -0.04 1.79 1.46 3kkkD1 LYS 83 HG2 -0.10 0.05 -0.14 -0.04 1.46 1.23 3kkkD1 LYS 83 HG3 -0.02 -0.04 -0.30 -0.04 1.46 1.06 3kkkD1 LYS 83 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 3kkkD1 LYS 83 HD3 -0.08 -0.04 -0.05 -0.04 1.68 1.47 3kkkD1 LYS 83 HE2 -0.04 -0.05 -0.08 -0.04 2.99 2.78 3kkkD1 LYS 83 HE3 0.10 0.07 -0.09 -0.04 2.99 3.03 3kkkD1 THR 84 H -0.20 0.59 0.29 -0.55 8.28 8.41 3kkkD1 THR 84 HA -0.12 0.18 0.80 -0.75 4.39 4.50 3kkkD1 THR 84 HB -0.43 0.15 -0.16 -0.04 4.32 3.83 3kkkD1 THR 84 HG23 -1.24 -0.01 -0.02 -0.04 1.22 -0.10 3kkkD1 TRP 85 H 0.13 0.29 0.13 -0.55 7.97 7.97 3kkkD1 TRP 85 HA -0.26 -0.06 0.54 -0.75 4.62 4.09 3kkkD1 TRP 85 HB2 -0.19 0.05 0.07 -0.04 3.23 3.11 3kkkD1 TRP 85 HB3 0.10 0.05 0.11 -0.04 3.23 3.44 3kkkD1 TRP 85 HD1 0.02 0.02 0.07 -0.04 7.22 7.30 3kkkD1 TRP 85 HE1 0.04 0.06 0.02 -0.04 10.20 10.27 3kkkD1 TRP 85 HE3 0.15 -0.07 -0.26 -0.04 7.59 7.37 3kkkD1 TRP 85 HZ2 0.05 0.00 0.01 -0.04 7.44 7.46 3kkkD1 TRP 85 HZ3 0.12 0.03 -0.01 -0.04 7.13 7.23 3kkkD1 TRP 85 HH2 0.05 0.02 0.03 -0.04 7.19 7.25 3kkkD1 ARG 86 H -1.23 0.09 -0.18 -0.55 8.46 6.58 3kkkD1 ARG 86 HA -0.78 0.12 0.35 -0.75 4.34 3.28 3kkkD1 ARG 86 HB2 -0.85 -0.07 0.01 -0.04 1.90 0.95 3kkkD1 ARG 86 HB3 -0.48 0.15 0.05 -0.04 1.80 1.47 3kkkD1 ARG 86 HG2 -1.52 0.07 0.08 -0.04 1.67 0.25 3kkkD1 ARG 86 HG3 -1.82 -0.11 0.06 -0.04 1.67 -0.25 3kkkD1 ARG 86 HD2 -0.10 -0.05 0.01 -0.04 3.22 3.04 3kkkD1 ARG 86 HD3 -0.18 0.11 0.09 -0.04 3.22 3.20 3kkkD1 LEU 87 H -0.43 0.28 -0.52 -0.55 8.37 7.16 3kkkD1 LEU 87 HA -0.16 0.21 0.73 -0.75 4.35 4.38 3kkkD1 LEU 87 HB2 -0.27 0.12 -0.14 -0.04 1.64 1.31 3kkkD1 LEU 87 HB3 -0.12 -0.14 -0.02 -0.04 1.64 1.33 3kkkD1 LEU 87 HG -0.57 -0.04 -0.20 -0.04 1.64 0.79 3kkkD1 LEU 87 HD13 -0.15 0.05 -0.22 -0.04 0.93 0.57 3kkkD1 LEU 87 HD23 -0.08 0.02 -0.12 -0.04 0.89 0.66 3kkkD1 ASN 88 H -0.22 0.61 -0.25 -0.55 8.53 8.12 3kkkD1 ASN 88 HA -0.24 -0.17 0.51 -0.75 4.76 4.11 3kkkD1 ASN 88 HB2 -0.52 0.24 0.14 -0.04 2.88 2.70 3kkkD1 ASN 88 HB3 -1.09 0.06 0.01 -0.04 2.79 1.73 3kkkD1 ASN 88 HD21 -0.65 -0.05 0.03 -0.04 7.03 6.32 3kkkD1 ASN 88 HD22 -3.20 0.07 0.04 -0.04 7.74 4.61 3kkkD1 GLU 89 H -0.84 0.02 0.13 -0.55 8.60 7.36 3kkkD1 GLU 89 HA -0.09 -0.13 0.48 -0.75 4.29 3.79 3kkkD1 GLU 89 HB2 -0.73 -0.07 0.15 -0.04 2.09 1.39 3kkkD1 GLU 89 HB3 -0.22 0.16 -0.08 -0.04 1.99 1.80 3kkkD1 GLU 89 HG2 0.03 -0.02 0.09 -0.04 2.34 2.40 3kkkD1 GLU 89 HG3 0.07 0.30 -0.01 -0.04 2.34 2.66 3kkkD1 ARG 90 H 0.08 -0.02 0.10 -0.55 8.46 8.06 3kkkD1 ARG 90 HA 0.20 0.10 0.48 -0.75 4.34 4.36 3kkkD1 ARG 90 HB2 0.08 -0.01 0.04 -0.04 1.90 1.96 3kkkD1 ARG 90 HB3 0.09 -0.06 0.07 -0.04 1.80 1.85 3kkkD1 ARG 90 HG2 0.05 0.21 -0.33 -0.04 1.67 1.56 3kkkD1 ARG 90 HG3 0.05 -0.04 -0.25 -0.04 1.67 1.39 3kkkD1 ARG 90 HD2 0.01 0.01 -0.32 -0.04 3.22 2.88 3kkkD1 ARG 90 HD3 0.03 -0.06 -0.19 -0.04 3.22 2.95 3kkkD1 HIS 91 H 0.23 0.16 0.10 -0.55 8.41 8.34 3kkkD1 HIS 91 HA 0.05 -0.09 0.52 -0.75 4.63 4.36 3kkkD1 HIS 91 HB2 -0.76 0.14 0.04 -0.04 3.26 2.64 3kkkD1 HIS 91 HB3 -0.30 -0.06 -0.11 -0.04 3.20 2.69 3kkkD1 HIS 91 HD2 -1.51 0.02 0.02 -0.04 6.97 5.46 3kkkD1 HIS 91 HE1 -0.09 0.10 -0.10 -0.04 7.75 7.61 3kkkD1 CYS 92 H -0.40 0.08 0.12 -0.55 8.50 7.75 3kkkD1 CYS 92 HA -0.10 0.31 0.71 -0.75 4.58 4.75 3kkkD1 CYS 92 HB2 -0.05 -0.02 -0.12 -0.04 2.97 2.75 3kkkD1 CYS 92 HB3 -0.15 0.01 0.05 -0.04 2.97 2.83 3kkkD1 GLY 93 H 0.26 -0.01 -0.27 -0.55 8.43 7.86 3kkkD1 GLY 93 HA2 0.14 0.26 0.41 -0.51 4.01 4.31 3kkkD1 GLY 93 HA3 -0.10 0.27 0.37 -0.51 4.01 4.04 3kkkD1 SER 94 H -0.11 0.68 0.16 -0.55 8.46 8.64 3kkkD1 SER 94 HA 0.03 0.05 0.43 -0.75 4.49 4.24 3kkkD1 SER 94 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 3kkkD1 SER 94 HB3 -0.02 -0.01 -0.08 -0.04 3.93 3.78 3kkkD1 LEU 95 H -0.14 0.33 -0.32 -0.55 8.37 7.70 3kkkD1 LEU 95 HA 0.04 0.06 0.55 -0.75 4.35 4.25 3kkkD1 LEU 95 HB2 -0.31 0.14 0.02 -0.04 1.64 1.44 3kkkD1 LEU 95 HB3 -0.34 -0.09 0.05 -0.04 1.64 1.21 3kkkD1 LEU 95 HG -0.38 0.03 0.05 -0.04 1.64 1.30 3kkkD1 LEU 95 HD13 -0.50 -0.01 0.00 -0.04 0.93 0.38 3kkkD1 LEU 95 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 3kkkD1 GLN 96 H 0.00 0.34 -0.40 -0.55 8.47 7.87 3kkkD1 GLN 96 HA 0.22 0.08 0.26 -0.75 4.36 4.16 3kkkD1 GLN 96 HB2 0.05 0.08 0.06 -0.04 2.15 2.30 3kkkD1 GLN 96 HB3 0.15 0.01 -0.01 -0.04 2.02 2.13 3kkkD1 GLN 96 HG2 0.01 -0.01 -0.30 -0.04 2.40 2.06 3kkkD1 GLN 96 HG3 -0.14 0.01 -0.19 -0.04 2.39 2.03 3kkkD1 GLN 96 HE21 -0.06 0.06 0.01 -0.04 6.97 6.93 3kkkD1 GLN 96 HE22 0.02 0.07 -0.00 -0.04 7.69 7.73 3kkkD1 GLY 97 H 0.28 0.53 0.28 -0.55 8.43 8.97 3kkkD1 GLY 97 HA2 -0.17 -0.07 0.34 -0.51 4.01 3.60 3kkkD1 GLY 97 HA3 0.12 0.14 0.71 -0.51 4.01 4.47 3kkkD1 LEU 98 H 0.10 0.57 -0.18 -0.55 8.37 8.32 3kkkD1 LEU 98 HA -0.03 0.06 0.66 -0.75 4.35 4.29 3kkkD1 LEU 98 HB2 0.19 0.06 0.10 -0.04 1.64 1.95 3kkkD1 LEU 98 HB3 0.10 -0.07 0.05 -0.04 1.64 1.68 3kkkD1 LEU 98 HG 0.08 0.13 -0.16 -0.04 1.64 1.64 3kkkD1 LEU 98 HD13 0.10 -0.02 0.00 -0.04 0.93 0.97 3kkkD1 LEU 98 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 3kkkD1 ASN 99 H -0.04 0.09 0.22 -0.55 8.53 8.26 3kkkD1 ASN 99 HA -0.15 0.21 0.96 -0.75 4.76 5.02 3kkkD1 ASN 99 HB2 -0.12 0.21 0.24 -0.04 2.88 3.18 3kkkD1 ASN 99 HB3 -0.15 0.06 0.11 -0.04 2.79 2.77 3kkkD1 ASN 99 HD21 -0.04 0.00 0.08 -0.04 7.03 7.02 3kkkD1 ASN 99 HD22 -0.09 0.09 0.10 -0.04 7.74 7.81 3kkkD1 LYS 100 H -0.16 0.70 0.37 -0.55 8.42 8.78 3kkkD1 LYS 100 HA 0.10 0.07 0.16 -0.75 4.32 3.89 3kkkD1 LYS 100 HB2 -0.12 0.02 0.11 -0.04 1.87 1.84 3kkkD1 LYS 100 HB3 -0.06 0.00 0.04 -0.04 1.79 1.72 3kkkD1 LYS 100 HG2 -1.27 -0.03 -0.10 -0.04 1.46 0.02 3kkkD1 LYS 100 HG3 -0.43 0.21 -0.16 -0.04 1.46 1.04 3kkkD1 LYS 100 HD2 -0.17 0.01 -0.03 -0.04 1.69 1.46 3kkkD1 LYS 100 HD3 -0.30 0.02 -0.06 -0.04 1.68 1.29 3kkkD1 LYS 100 HE2 -0.59 -0.02 -0.25 -0.04 2.99 2.09 3kkkD1 LYS 100 HE3 -0.25 -0.07 -0.18 -0.04 2.99 2.45 3kkkD1 SER 101 H -0.03 0.15 -0.03 -0.55 8.46 8.01 3kkkD1 SER 101 HA 0.02 0.11 0.63 -0.75 4.49 4.50 3kkkD1 SER 101 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 3kkkD1 SER 101 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 3kkkD1 GLU 102 H 0.01 0.10 -0.15 -0.55 8.60 8.02 3kkkD1 GLU 102 HA 0.01 0.07 0.45 -0.75 4.29 4.06 3kkkD1 GLU 102 HB2 0.02 0.08 0.17 -0.04 2.09 2.32 3kkkD1 GLU 102 HB3 0.02 0.04 -0.00 -0.04 1.99 2.00 3kkkD1 GLU 102 HG2 -0.01 0.03 0.07 -0.04 2.34 2.39 3kkkD1 GLU 102 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.31 3kkkD1 THR 103 H 0.13 0.38 -0.27 -0.55 8.28 7.98 3kkkD1 THR 103 HA 0.15 0.06 0.38 -0.75 4.39 4.23 3kkkD1 THR 103 HB 0.36 0.10 -0.03 -0.04 4.32 4.71 3kkkD1 THR 103 HG23 0.41 0.08 -0.12 -0.04 1.22 1.55 3kkkD1 ALA 104 H 0.11 0.35 -0.30 -0.55 8.40 8.01 3kkkD1 ALA 104 HA 0.10 0.01 0.30 -0.75 4.34 3.99 3kkkD1 ALA 104 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 3kkkD1 LYS 105 H 0.03 0.36 -0.20 -0.55 8.42 8.06 3kkkD1 LYS 105 HA -0.00 0.02 0.41 -0.75 4.32 4.00 3kkkD1 LYS 105 HB2 -0.01 0.13 0.15 -0.04 1.87 2.11 3kkkD1 LYS 105 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.71 3kkkD1 LYS 105 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.42 3kkkD1 LYS 105 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 3kkkD1 LYS 105 HD2 0.01 -0.11 0.02 -0.04 1.69 1.57 3kkkD1 LYS 105 HD3 0.01 0.12 0.03 -0.04 1.68 1.79 3kkkD1 LYS 105 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3kkkD1 LYS 105 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.93 3kkkD1 LYS 106 H -0.04 0.23 -0.30 -0.55 8.42 7.75 3kkkD1 LYS 106 HA -0.14 0.08 0.46 -0.75 4.32 3.97 3kkkD1 LYS 106 HB2 -0.18 0.03 0.10 -0.04 1.87 1.78 3kkkD1 LYS 106 HB3 -0.53 0.03 0.11 -0.04 1.79 1.35 3kkkD1 LYS 106 HG2 -0.52 0.01 -0.06 -0.04 1.46 0.86 3kkkD1 LYS 106 HG3 -0.22 -0.02 0.02 -0.04 1.46 1.19 3kkkD1 LYS 106 HD2 -0.23 -0.01 -0.02 -0.04 1.69 1.39 3kkkD1 LYS 106 HD3 -1.01 0.00 -0.05 -0.04 1.68 0.59 3kkkD1 LYS 106 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 3kkkD1 LYS 106 HE3 -0.20 0.00 -0.03 -0.04 2.99 2.72 3kkkD1 TYR 107 H 0.05 0.44 0.01 -0.55 8.29 8.24 3kkkD1 TYR 107 HA 0.05 0.17 0.72 -0.75 4.56 4.75 3kkkD1 TYR 107 HB2 0.10 0.09 0.05 -0.04 3.06 3.25 3kkkD1 TYR 107 HB3 -0.04 -0.07 0.04 -0.04 2.98 2.87 3kkkD1 TYR 107 HD2 0.25 0.04 0.00 -0.04 7.15 7.40 3kkkD1 TYR 107 HE2 0.11 -0.01 -0.04 -0.04 6.85 6.87 3kkkD1 GLY 108 H 0.06 0.44 -0.06 -0.55 8.43 8.32 3kkkD1 GLY 108 HA2 0.01 0.09 0.44 -0.51 4.01 4.04 3kkkD1 GLY 108 HA3 -0.01 0.10 0.77 -0.51 4.01 4.36 3kkkD1 GLU 109 H -0.01 0.20 0.18 -0.55 8.60 8.43 3kkkD1 GLU 109 HA 0.02 0.09 0.31 -0.75 4.29 3.96 3kkkD1 GLU 109 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 3kkkD1 GLU 109 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 3kkkD1 GLU 109 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 3kkkD1 GLU 109 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 3kkkD1 GLU 110 H -0.05 0.11 -0.07 -0.55 8.60 8.04 3kkkD1 GLU 110 HA -0.06 0.11 0.50 -0.75 4.29 4.08 3kkkD1 GLU 110 HB2 -0.07 0.02 0.06 -0.04 2.09 2.06 3kkkD1 GLU 110 HB3 -0.07 0.05 0.02 -0.04 1.99 1.95 3kkkD1 GLU 110 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 3kkkD1 GLU 110 HG3 -0.03 0.06 0.02 -0.04 2.34 2.35 3kkkD1 GLN 111 H -0.18 0.16 -0.25 -0.55 8.47 7.66 3kkkD1 GLN 111 HA -0.46 0.06 0.49 -0.75 4.36 3.69 3kkkD1 GLN 111 HB2 -0.28 -0.02 0.09 -0.04 2.15 1.90 3kkkD1 GLN 111 HB3 -0.39 0.22 -0.04 -0.04 2.02 1.77 3kkkD1 GLN 111 HG2 -0.52 0.07 0.01 -0.04 2.40 1.92 3kkkD1 GLN 111 HG3 -2.05 -0.04 -0.13 -0.04 2.39 0.13 3kkkD1 GLN 111 HE21 -0.31 0.00 -0.00 -0.04 6.97 6.62 3kkkD1 GLN 111 HE22 -1.25 -0.06 0.08 -0.04 7.69 6.42 3kkkD1 VAL 112 H -0.21 0.37 -0.28 -0.55 8.24 7.57 3kkkD1 VAL 112 HA -0.12 0.07 0.47 -0.75 4.13 3.80 3kkkD1 VAL 112 HB 0.05 0.08 0.07 -0.04 2.12 2.27 3kkkD1 VAL 112 HG13 0.27 -0.01 -0.14 -0.04 0.97 1.04 3kkkD1 VAL 112 HG23 0.18 0.04 -0.17 -0.04 0.95 0.96 3kkkD1 LYS 113 H -0.08 0.46 -0.15 -0.55 8.42 8.09 3kkkD1 LYS 113 HA 0.04 0.02 0.45 -0.75 4.32 4.09 3kkkD1 LYS 113 HB2 -0.05 0.11 0.21 -0.04 1.87 2.10 3kkkD1 LYS 113 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 3kkkD1 LYS 113 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 3kkkD1 LYS 113 HG3 0.01 0.13 0.08 -0.04 1.46 1.63 3kkkD1 LYS 113 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 3kkkD1 LYS 113 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3kkkD1 LYS 113 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3kkkD1 LYS 113 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 3kkkD1 ILE 114 H -0.18 0.46 -0.21 -0.55 8.25 7.77 3kkkD1 ILE 114 HA -0.03 -0.02 0.41 -0.75 4.18 3.79 3kkkD1 ILE 114 HB -0.41 0.19 0.14 -0.04 1.89 1.77 3kkkD1 ILE 114 HG12 -0.07 -0.06 0.04 -0.04 1.49 1.36 3kkkD1 ILE 114 HG13 -0.13 0.15 0.09 -0.04 1.21 1.28 3kkkD1 ILE 114 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.72 3kkkD1 ILE 114 HD13 -0.13 -0.02 -0.02 -0.04 0.88 0.67 3kkkD1 TRP 115 H -0.17 0.34 -0.29 -0.55 7.97 7.31 3kkkD1 TRP 115 HA -0.05 0.20 0.42 -0.75 4.62 4.44 3kkkD1 TRP 115 HB2 -0.11 0.06 0.10 -0.04 3.23 3.24 3kkkD1 TRP 115 HB3 -0.13 -0.06 0.01 -0.04 3.23 3.01 3kkkD1 TRP 115 HD1 -0.07 0.08 -0.41 -0.04 7.22 6.78 3kkkD1 TRP 115 HE1 -0.10 -0.02 -0.11 -0.04 10.20 9.93 3kkkD1 TRP 115 HE3 -0.23 -0.02 -0.02 -0.04 7.59 7.28 3kkkD1 TRP 115 HZ2 -0.21 -0.01 -0.03 -0.04 7.44 7.15 3kkkD1 TRP 115 HZ3 -0.76 -0.03 -0.06 -0.04 7.13 6.24 3kkkD1 TRP 115 HH2 -1.00 -0.01 -0.02 -0.04 7.19 6.12 3kkkD1 ARG 116 H 0.14 0.37 -0.22 -0.55 8.46 8.20 3kkkD1 ARG 116 HA 0.15 0.03 0.65 -0.75 4.34 4.42 3kkkD1 ARG 116 HB2 0.13 0.06 0.19 -0.04 1.90 2.23 3kkkD1 ARG 116 HB3 0.14 -0.04 -0.00 -0.04 1.80 1.86 3kkkD1 ARG 116 HG2 0.33 -0.07 0.01 -0.04 1.67 1.91 3kkkD1 ARG 116 HG3 0.27 0.06 -0.02 -0.04 1.67 1.95 3kkkD1 ARG 116 HD2 0.39 -0.09 -0.05 -0.04 3.22 3.44 3kkkD1 ARG 116 HD3 0.23 -0.01 -0.10 -0.04 3.22 3.30 3kkkD1 ARG 117 H 0.08 0.45 -0.01 -0.55 8.46 8.43 3kkkD1 ARG 117 HA 0.08 0.21 0.75 -0.75 4.34 4.62 3kkkD1 ARG 117 HB2 0.04 0.02 0.02 -0.04 1.90 1.94 3kkkD1 ARG 117 HB3 0.05 -0.04 0.06 -0.04 1.80 1.83 3kkkD1 ARG 117 HG2 0.07 0.04 -0.20 -0.04 1.67 1.53 3kkkD1 ARG 117 HG3 0.06 -0.00 0.01 -0.04 1.67 1.69 3kkkD1 ARG 117 HD2 0.03 -0.06 -0.03 -0.04 3.22 3.12 3kkkD1 ARG 117 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 3kkkD1 SER 118 H 0.08 0.45 0.06 -0.55 8.46 8.51 3kkkD1 SER 118 HA 0.09 0.07 0.55 -0.75 4.49 4.44 3kkkD1 SER 118 HB2 0.08 -0.18 0.19 -0.04 3.95 4.00 3kkkD1 SER 118 HB3 0.07 0.13 0.22 -0.04 3.93 4.31 3kkkD1 TYR 119 H 0.18 0.06 0.19 -0.55 8.29 8.17 3kkkD1 TYR 119 HA 0.04 0.24 0.79 -0.75 4.56 4.88 3kkkD1 TYR 119 HB2 0.03 0.09 0.07 -0.04 3.06 3.21 3kkkD1 TYR 119 HB3 0.03 -0.03 0.11 -0.04 2.98 3.04 3kkkD1 TYR 119 HD2 0.02 0.06 -0.06 -0.04 7.15 7.13 3kkkD1 TYR 119 HE2 0.02 0.06 -0.07 -0.04 6.85 6.81 3kkkD1 ASP 120 H 0.10 0.06 0.08 -0.55 8.40 8.09 3kkkD1 ASP 120 HA -0.09 0.10 0.84 -0.75 4.63 4.72 3kkkD1 ASP 120 HB2 0.05 0.06 0.14 -0.04 2.71 2.91 3kkkD1 ASP 120 HB3 0.15 0.00 -0.12 -0.04 2.70 2.69 3kkkD1 ILE 121 H 0.06 0.11 -0.11 -0.55 8.25 7.77 3kkkD1 ILE 121 HA 0.06 0.25 0.94 -0.75 4.18 4.67 3kkkD1 ILE 121 HB 0.15 0.01 0.07 -0.04 1.89 2.07 3kkkD1 ILE 121 HG12 0.07 0.10 -0.08 -0.04 1.49 1.53 3kkkD1 ILE 121 HG13 0.07 -0.23 -0.23 -0.04 1.21 0.79 3kkkD1 ILE 121 HG23 0.24 0.03 -0.14 -0.04 0.93 1.03 3kkkD1 ILE 121 HD13 0.05 0.00 -0.03 -0.04 0.88 0.87 3kkkD1 PRO 122 HA -0.08 0.24 0.51 -0.51 4.44 4.60 3kkkD1 PRO 122 HB2 -0.16 0.12 -0.23 -0.04 2.28 1.96 3kkkD1 PRO 122 HB3 -0.08 -0.20 -0.44 -0.04 2.02 1.26 3kkkD1 PRO 122 HG2 -0.11 0.08 -0.09 -0.04 2.03 1.87 3kkkD1 PRO 122 HG3 -0.06 -0.01 -0.08 -0.04 2.03 1.83 3kkkD1 PRO 122 HD2 0.01 0.09 0.16 -0.04 3.68 3.89 3kkkD1 PRO 122 HD3 -0.01 0.18 0.01 -0.04 3.65 3.79 3kkkD1 PRO 123 HA -2.53 0.11 0.50 -0.51 4.44 2.01 3kkkD1 PRO 123 HB2 -0.71 0.04 -0.02 -0.04 2.28 1.56 3kkkD1 PRO 123 HB3 -0.72 0.01 0.08 -0.04 2.02 1.34 3kkkD1 PRO 123 HG2 -0.29 -0.13 -0.29 -0.04 2.03 1.28 3kkkD1 PRO 123 HG3 -0.26 0.03 0.02 -0.04 2.03 1.78 3kkkD1 PRO 123 HD2 -0.19 0.11 0.16 -0.04 3.68 3.72 3kkkD1 PRO 123 HD3 -0.16 0.28 0.22 -0.04 3.65 3.95 3kkkD1 PRO 124 HA -0.35 0.06 0.32 -0.51 4.44 3.96 3kkkD1 PRO 124 HB2 -0.26 -0.04 -0.00 -0.04 2.28 1.94 3kkkD1 PRO 124 HB3 -0.23 0.06 0.06 -0.04 2.02 1.87 3kkkD1 PRO 124 HG2 -0.75 0.03 0.03 -0.04 2.03 1.31 3kkkD1 PRO 124 HG3 -0.79 0.08 0.06 -0.04 2.03 1.34 3kkkD1 PRO 124 HD2 -0.97 0.04 0.13 -0.04 3.68 2.83 3kkkD1 PRO 124 HD3 -2.90 0.14 0.18 -0.04 3.65 1.03 3kkkD1 LYS 125 H -0.18 0.10 0.13 -0.55 8.42 7.92 3kkkD1 LYS 125 HA -0.10 0.10 0.38 -0.75 4.32 3.95 3kkkD1 LYS 125 HB2 -0.07 0.00 -0.06 -0.04 1.87 1.70 3kkkD1 LYS 125 HB3 -0.11 0.01 -0.01 -0.04 1.79 1.64 3kkkD1 LYS 125 HG2 -0.14 -0.06 0.07 -0.04 1.46 1.28 3kkkD1 LYS 125 HG3 -0.20 0.06 -0.16 -0.04 1.46 1.13 3kkkD1 LYS 125 HD2 -0.19 -0.02 -0.02 -0.04 1.69 1.41 3kkkD1 LYS 125 HD3 -0.23 0.02 -0.03 -0.04 1.68 1.39 3kkkD1 LYS 125 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.83 3kkkD1 LYS 125 HE3 -0.11 0.00 -0.01 -0.04 2.99 2.83 3kkkD1 LEU 126 H 0.03 0.61 0.26 -0.55 8.37 8.72 3kkkD1 LEU 126 HA -0.00 -0.00 0.53 -0.75 4.35 4.12 3kkkD1 LEU 126 HB2 0.19 0.00 0.15 -0.04 1.64 1.94 3kkkD1 LEU 126 HB3 0.14 0.08 0.02 -0.04 1.64 1.84 3kkkD1 LEU 126 HG 0.15 -0.07 -0.19 -0.04 1.64 1.49 3kkkD1 LEU 126 HD13 0.26 -0.00 -0.20 -0.04 0.93 0.95 3kkkD1 LEU 126 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 3kkkD1 ASP 127 H -0.04 0.06 0.18 -0.55 8.40 8.05 3kkkD1 ASP 127 HA -0.31 0.17 0.72 -0.75 4.63 4.46 3kkkD1 ASP 127 HB2 -0.09 0.10 0.13 -0.04 2.71 2.81 3kkkD1 ASP 127 HB3 -0.06 -0.11 0.06 -0.04 2.70 2.55 3kkkD1 LYS 128 H -0.41 0.17 0.14 -0.55 8.42 7.77 3kkkD1 LYS 128 HA -0.63 0.14 0.45 -0.75 4.32 3.52 3kkkD1 LYS 128 HB2 -0.56 0.04 0.10 -0.04 1.87 1.40 3kkkD1 LYS 128 HB3 -0.31 -0.05 0.10 -0.04 1.79 1.50 3kkkD1 LYS 128 HG2 -0.17 0.01 -0.21 -0.04 1.46 1.05 3kkkD1 LYS 128 HG3 -0.80 0.03 0.03 -0.04 1.46 0.69 3kkkD1 LYS 128 HD2 -0.22 -0.02 -0.01 -0.04 1.69 1.40 3kkkD1 LYS 128 HD3 -0.13 0.01 -0.04 -0.04 1.68 1.48 3kkkD1 LYS 128 HE2 -0.86 0.02 -0.02 -0.04 2.99 2.09 3kkkD1 LYS 128 HE3 -0.31 -0.00 -0.01 -0.04 2.99 2.63 3kkkD1 GLU 129 H -0.08 -0.01 -0.21 -0.55 8.60 7.76 3kkkD1 GLU 129 HA 0.15 0.20 0.51 -0.75 4.29 4.39 3kkkD1 GLU 129 HB2 -0.02 -0.05 0.01 -0.04 2.09 1.98 3kkkD1 GLU 129 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 3kkkD1 GLU 129 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.31 3kkkD1 GLU 129 HG3 0.01 0.06 -0.06 -0.04 2.34 2.31 3kkkD1 ASP 130 H 0.07 0.22 -0.52 -0.55 8.40 7.63 3kkkD1 ASP 130 HA 0.08 0.05 0.46 -0.75 4.63 4.46 3kkkD1 ASP 130 HB2 0.05 -0.12 0.14 -0.04 2.71 2.74 3kkkD1 ASP 130 HB3 0.15 0.10 0.08 -0.04 2.70 2.99 3kkkD1 ASN 131 H 0.09 0.12 0.17 -0.55 8.53 8.37 3kkkD1 ASN 131 HA 0.09 0.15 0.30 -0.75 4.76 4.55 3kkkD1 ASN 131 HB2 0.06 -0.01 0.16 -0.04 2.88 3.05 3kkkD1 ASN 131 HB3 0.09 -0.00 -0.00 -0.04 2.79 2.83 3kkkD1 ASN 131 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 3kkkD1 ASN 131 HD22 0.04 -0.02 0.03 -0.04 7.74 7.75 3kkkD1 ARG 132 H 0.17 -0.01 -0.39 -0.55 8.46 7.68 3kkkD1 ARG 132 HA 0.16 0.12 0.40 -0.75 4.34 4.26 3kkkD1 ARG 132 HB2 0.16 -0.01 -0.05 -0.04 1.90 1.96 3kkkD1 ARG 132 HB3 0.15 -0.01 0.03 -0.04 1.80 1.92 3kkkD1 ARG 132 HG2 0.14 0.00 -0.07 -0.04 1.67 1.70 3kkkD1 ARG 132 HG3 0.12 -0.12 -0.06 -0.04 1.67 1.57 3kkkD1 ARG 132 HD2 0.12 0.03 -0.02 -0.04 3.22 3.31 3kkkD1 ARG 132 HD3 0.12 0.05 -0.02 -0.04 3.22 3.34 3kkkD1 TRP 133 H 0.41 0.38 -0.36 -0.55 7.97 7.85 3kkkD1 TRP 133 HA -0.06 0.11 0.43 -0.75 4.62 4.34 3kkkD1 TRP 133 HB2 0.09 0.05 0.06 -0.04 3.23 3.39 3kkkD1 TRP 133 HB3 0.02 0.12 0.09 -0.04 3.23 3.42 3kkkD1 TRP 133 HD1 -0.46 0.11 -0.07 -0.04 7.22 6.77 3kkkD1 TRP 133 HE1 -1.18 0.26 -0.24 -0.04 10.20 9.00 3kkkD1 TRP 133 HE3 -1.04 0.13 -0.05 -0.04 7.59 6.58 3kkkD1 TRP 133 HZ2 -0.34 0.14 -0.04 -0.04 7.44 7.16 3kkkD1 TRP 133 HZ3 -0.33 0.04 -0.10 -0.04 7.13 6.71 3kkkD1 TRP 133 HH2 -0.14 -0.03 -0.02 -0.04 7.19 6.96 3kkkD1 PRO 134 HA -0.08 0.02 0.33 -0.51 4.44 4.19 3kkkD1 PRO 134 HB2 -0.78 0.05 -0.02 -0.04 2.28 1.48 3kkkD1 PRO 134 HB3 -0.42 -0.03 0.09 -0.04 2.02 1.63 3kkkD1 PRO 134 HG2 -1.01 0.08 0.09 -0.04 2.03 1.15 3kkkD1 PRO 134 HG3 -0.14 -0.03 0.11 -0.04 2.03 1.94 3kkkD1 PRO 134 HD2 -0.45 0.22 0.17 -0.04 3.68 3.58 3kkkD1 PRO 134 HD3 -0.04 0.22 0.31 -0.04 3.65 4.10 3kkkD1 GLY 135 H -2.51 0.11 -0.44 -0.55 8.43 5.05 3kkkD1 GLY 135 HA2 -0.94 0.10 0.40 -0.51 4.01 3.06 3kkkD1 GLY 135 HA3 -2.78 0.01 0.22 -0.51 4.01 0.96 3kkkD1 HIS 136 H -0.41 0.63 -0.26 -0.55 8.41 7.81 3kkkD1 HIS 136 HA -0.03 0.12 0.73 -0.75 4.63 4.70 3kkkD1 HIS 136 HB2 0.07 0.16 -0.02 -0.04 3.26 3.43 3kkkD1 HIS 136 HB3 0.06 -0.09 0.10 -0.04 3.20 3.23 3kkkD1 HIS 136 HD2 0.33 0.14 -0.05 -0.04 6.97 7.35 3kkkD1 HIS 136 HE1 0.26 -0.08 -0.06 -0.04 7.75 7.83 3kkkD1 ASN 137 H -0.09 0.50 -0.29 -0.55 8.53 8.11 3kkkD1 ASN 137 HA 0.03 0.07 0.73 -0.75 4.76 4.84 3kkkD1 ASN 137 HB2 0.10 0.06 0.02 -0.04 2.88 3.02 3kkkD1 ASN 137 HB3 0.25 0.10 0.19 -0.04 2.79 3.29 3kkkD1 ASN 137 HD21 0.02 -0.03 0.03 -0.04 7.03 7.00 3kkkD1 ASN 137 HD22 0.16 0.07 0.00 -0.04 7.74 7.93 3kkkD1 VAL 138 H -0.02 0.19 0.17 -0.55 8.24 8.03 3kkkD1 VAL 138 HA -0.04 0.14 0.24 -0.75 4.13 3.72 3kkkD1 VAL 138 HB -0.04 0.02 0.08 -0.04 2.12 2.14 3kkkD1 VAL 138 HG13 -0.01 0.03 0.05 -0.04 0.97 1.01 3kkkD1 VAL 138 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.84 3kkkD1 VAL 139 H -0.15 0.05 -0.27 -0.55 8.24 7.32 3kkkD1 VAL 139 HA -0.23 0.07 0.49 -0.75 4.13 3.71 3kkkD1 VAL 139 HB -0.66 0.02 0.00 -0.04 2.12 1.44 3kkkD1 VAL 139 HG13 -0.68 0.01 -0.06 -0.04 0.97 0.19 3kkkD1 VAL 139 HG23 -0.20 -0.01 0.06 -0.04 0.95 0.76 3kkkD1 TYR 140 H -0.14 0.54 -0.30 -0.55 8.29 7.84 3kkkD1 TYR 140 HA -0.11 0.09 0.78 -0.75 4.56 4.57 3kkkD1 TYR 140 HB2 -0.22 0.27 0.04 -0.04 3.06 3.11 3kkkD1 TYR 140 HB3 -0.26 -0.03 0.10 -0.04 2.98 2.74 3kkkD1 TYR 140 HD2 -0.12 0.13 0.02 -0.04 7.15 7.14 3kkkD1 TYR 140 HE2 -0.02 -0.06 -0.00 -0.04 6.85 6.73 3kkkD1 LYS 141 H -0.07 0.44 -0.33 -0.55 8.42 7.91 3kkkD1 LYS 141 HA -0.05 0.11 0.32 -0.75 4.32 3.95 3kkkD1 LYS 141 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 3kkkD1 LYS 141 HB3 -0.04 -0.02 0.14 -0.04 1.79 1.83 3kkkD1 LYS 141 HG2 -0.05 0.19 0.08 -0.04 1.46 1.64 3kkkD1 LYS 141 HG3 -0.02 -0.02 -0.21 -0.04 1.46 1.16 3kkkD1 LYS 141 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 3kkkD1 LYS 141 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 3kkkD1 LYS 141 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 3kkkD1 LYS 141 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3kkkD1 ASN 142 H -0.02 0.08 -0.33 -0.55 8.53 7.71 3kkkD1 ASN 142 HA -0.00 0.16 0.72 -0.75 4.76 4.89 3kkkD1 ASN 142 HB2 0.02 -0.00 0.01 -0.04 2.88 2.86 3kkkD1 ASN 142 HB3 0.03 -0.00 0.10 -0.04 2.79 2.87 3kkkD1 ASN 142 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 3kkkD1 ASN 142 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 3kkkD1 VAL 143 H -0.05 0.42 -0.36 -0.55 8.24 7.70 3kkkD1 VAL 143 HA -0.04 0.13 0.79 -0.75 4.13 4.25 3kkkD1 VAL 143 HB -0.23 0.12 0.09 -0.04 2.12 2.05 3kkkD1 VAL 143 HG13 -0.73 0.03 -0.12 -0.04 0.97 0.11 3kkkD1 VAL 143 HG23 -0.09 -0.05 -0.05 -0.04 0.95 0.72 3kkkD1 PRO 144 HA -0.06 0.08 0.49 -0.51 4.44 4.44 3kkkD1 PRO 144 HB2 -0.05 -0.11 0.04 -0.04 2.28 2.12 3kkkD1 PRO 144 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 3kkkD1 PRO 144 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 3kkkD1 PRO 144 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 3kkkD1 PRO 144 HD2 -0.03 0.05 0.20 -0.04 3.68 3.86 3kkkD1 PRO 144 HD3 0.01 0.29 0.23 -0.04 3.65 4.14 3kkkD1 LYS 145 H -0.06 0.15 0.19 -0.55 8.42 8.15 3kkkD1 LYS 145 HA -0.26 0.14 0.29 -0.75 4.32 3.73 3kkkD1 LYS 145 HB2 0.07 -0.06 0.14 -0.04 1.87 1.98 3kkkD1 LYS 145 HB3 0.26 0.01 0.03 -0.04 1.79 2.04 3kkkD1 LYS 145 HG2 -0.28 0.04 0.09 -0.04 1.46 1.27 3kkkD1 LYS 145 HG3 -0.09 0.05 0.12 -0.04 1.46 1.51 3kkkD1 LYS 145 HD2 0.07 -0.03 0.04 -0.04 1.69 1.73 3kkkD1 LYS 145 HD3 0.28 -0.04 0.02 -0.04 1.68 1.89 3kkkD1 LYS 145 HE2 0.08 -0.05 0.01 -0.04 2.99 2.99 3kkkD1 LYS 145 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 3kkkD1 ASP 146 H -0.02 0.04 -0.20 -0.55 8.40 7.66 3kkkD1 ASP 146 HA 0.00 0.09 0.38 -0.75 4.63 4.36 3kkkD1 ASP 146 HB2 -0.01 -0.03 0.01 -0.04 2.71 2.64 3kkkD1 ASP 146 HB3 -0.00 0.04 -0.04 -0.04 2.70 2.66 3kkkD1 ALA 147 H -0.15 0.28 -0.38 -0.55 8.40 7.61 3kkkD1 ALA 147 HA -0.08 0.05 0.51 -0.75 4.34 4.06 3kkkD1 ALA 147 HB3 -0.31 0.02 0.04 -0.04 1.41 1.11 3kkkD1 LEU 148 H -0.30 0.50 -0.48 -0.55 8.37 7.55 3kkkD1 LEU 148 HA -0.56 0.09 0.55 -0.75 4.35 3.67 3kkkD1 LEU 148 HB2 -0.57 0.11 0.12 -0.04 1.64 1.26 3kkkD1 LEU 148 HB3 -0.81 -0.11 -0.05 -0.04 1.64 0.63 3kkkD1 LEU 148 HG -0.50 0.09 -0.17 -0.04 1.64 1.02 3kkkD1 LEU 148 HD13 -0.56 0.00 -0.22 -0.04 0.93 0.10 3kkkD1 LEU 148 HD23 -0.69 -0.01 -0.16 -0.04 0.89 -0.01 3kkkD1 PRO 149 HA -0.41 0.10 0.41 -0.51 4.44 4.04 3kkkD1 PRO 149 HB2 -0.57 -0.09 -0.10 -0.04 2.28 1.48 3kkkD1 PRO 149 HB3 -0.32 0.10 0.06 -0.04 2.02 1.82 3kkkD1 PRO 149 HG2 -1.56 -0.08 0.03 -0.04 2.03 0.38 3kkkD1 PRO 149 HG3 -0.72 0.04 0.05 -0.04 2.03 1.35 3kkkD1 PRO 149 HD2 -1.43 0.02 0.18 -0.04 3.68 2.41 3kkkD1 PRO 149 HD3 -0.59 0.28 0.28 -0.04 3.65 3.57 3kkkD1 PHE 150 H -0.24 0.19 0.22 -0.55 8.34 7.96 3kkkD1 PHE 150 HA -0.16 0.15 0.78 -0.75 4.62 4.65 3kkkD1 PHE 150 HB2 -0.19 -0.01 0.07 -0.04 3.15 2.99 3kkkD1 PHE 150 HB3 -0.19 0.08 0.13 -0.04 3.06 3.04 3kkkD1 PHE 150 HD2 -0.34 -0.02 -0.09 -0.04 7.28 6.79 3kkkD1 PHE 150 HE2 -1.03 -0.02 -0.05 -0.04 7.38 6.24 3kkkD1 PHE 150 HZ -0.60 -0.02 -0.03 -0.04 7.32 6.63 3kkkD1 THR 151 H -0.21 0.29 0.11 -0.55 8.28 7.92 3kkkD1 THR 151 HA 0.04 -0.11 0.25 -0.75 4.39 3.82 3kkkD1 THR 151 HB -0.08 -0.00 -0.16 -0.04 4.32 4.03 3kkkD1 THR 151 HG23 -0.09 -0.00 -0.26 -0.04 1.22 0.83 3kkkD1 GLU 152 H -0.04 0.40 0.10 -0.55 8.60 8.52 3kkkD1 GLU 152 HA -0.06 0.09 0.78 -0.75 4.29 4.34 3kkkD1 GLU 152 HB2 0.03 -0.04 0.12 -0.04 2.09 2.17 3kkkD1 GLU 152 HB3 0.02 0.09 0.01 -0.04 1.99 2.07 3kkkD1 GLU 152 HG2 -0.03 0.04 0.09 -0.04 2.34 2.40 3kkkD1 GLU 152 HG3 -0.14 -0.01 -0.30 -0.04 2.34 1.85 3kkkD1 CYS 153 H -0.06 0.08 0.12 -0.55 8.50 8.09 3kkkD1 CYS 153 HA -0.04 0.35 0.64 -0.75 4.58 4.78 3kkkD1 CYS 153 HB2 -0.09 0.10 -0.15 -0.04 2.97 2.79 3kkkD1 CYS 153 HB3 -0.04 0.07 -0.41 -0.04 2.97 2.54 3kkkD1 LEU 154 H -0.10 0.36 0.05 -0.55 8.37 8.14 3kkkD1 LEU 154 HA -0.05 -0.01 0.40 -0.75 4.35 3.93 3kkkD1 LEU 154 HB2 -0.01 0.13 0.14 -0.04 1.64 1.85 3kkkD1 LEU 154 HB3 -0.22 0.08 0.19 -0.04 1.64 1.65 3kkkD1 LEU 154 HG 0.01 -0.05 -0.14 -0.04 1.64 1.42 3kkkD1 LEU 154 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 3kkkD1 LEU 154 HD23 0.19 0.03 -0.07 -0.04 0.89 0.99 3kkkD1 LYS 155 H -0.51 0.46 -0.07 -0.55 8.42 7.74 3kkkD1 LYS 155 HA -0.43 0.07 0.43 -0.75 4.32 3.64 3kkkD1 LYS 155 HB2 -0.70 0.08 0.03 -0.04 1.87 1.23 3kkkD1 LYS 155 HB3 -0.20 -0.05 0.05 -0.04 1.79 1.54 3kkkD1 LYS 155 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.29 3kkkD1 LYS 155 HG3 0.11 0.01 0.03 -0.04 1.46 1.56 3kkkD1 LYS 155 HD2 0.17 -0.04 -0.04 -0.04 1.69 1.74 3kkkD1 LYS 155 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 3kkkD1 LYS 155 HE2 0.07 0.02 -0.03 -0.04 2.99 3.00 3kkkD1 LYS 155 HE3 0.15 0.01 -0.02 -0.04 2.99 3.09 3kkkD1 ASP 156 H -0.11 0.13 -0.22 -0.55 8.40 7.66 3kkkD1 ASP 156 HA -0.00 0.08 0.43 -0.75 4.63 4.38 3kkkD1 ASP 156 HB2 -0.02 0.07 0.22 -0.04 2.71 2.94 3kkkD1 ASP 156 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 3kkkD1 THR 157 H -0.01 0.36 -0.11 -0.55 8.28 7.98 3kkkD1 THR 157 HA 0.08 0.06 0.38 -0.75 4.39 4.16 3kkkD1 THR 157 HB 0.02 0.17 0.07 -0.04 4.32 4.53 3kkkD1 THR 157 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.01 3kkkD1 VAL 158 H -0.02 0.52 -0.18 -0.55 8.24 8.01 3kkkD1 VAL 158 HA 0.01 -0.01 0.49 -0.75 4.13 3.86 3kkkD1 VAL 158 HB 0.05 0.09 0.20 -0.04 2.12 2.42 3kkkD1 VAL 158 HG13 0.07 0.01 -0.09 -0.04 0.97 0.91 3kkkD1 VAL 158 HG23 0.10 0.04 0.03 -0.04 0.95 1.08 3kkkD1 GLU 159 H 0.02 0.52 -0.09 -0.55 8.60 8.51 3kkkD1 GLU 159 HA 0.04 0.01 0.42 -0.75 4.29 4.02 3kkkD1 GLU 159 HB2 0.04 0.08 0.19 -0.04 2.09 2.36 3kkkD1 GLU 159 HB3 0.05 -0.04 0.08 -0.04 1.99 2.04 3kkkD1 GLU 159 HG2 0.06 -0.03 0.04 -0.04 2.34 2.37 3kkkD1 GLU 159 HG3 0.05 0.04 0.07 -0.04 2.34 2.46 3kkkD1 ARG 160 H 0.04 0.38 -0.23 -0.55 8.46 8.10 3kkkD1 ARG 160 HA 0.04 0.11 0.79 -0.75 4.34 4.53 3kkkD1 ARG 160 HB2 0.04 -0.08 0.13 -0.04 1.90 1.95 3kkkD1 ARG 160 HB3 0.16 -0.00 0.08 -0.04 1.80 1.99 3kkkD1 ARG 160 HG2 0.11 -0.00 0.12 -0.04 1.67 1.86 3kkkD1 ARG 160 HG3 0.00 0.16 -0.04 -0.04 1.67 1.76 3kkkD1 ARG 160 HD2 0.19 -0.06 -0.02 -0.04 3.22 3.30 3kkkD1 ARG 160 HD3 0.51 -0.00 -0.01 -0.04 3.22 3.67 3kkkD1 VAL 161 H -0.01 0.42 -0.08 -0.55 8.24 8.02 3kkkD1 VAL 161 HA -0.08 0.06 0.62 -0.75 4.13 3.97 3kkkD1 VAL 161 HB -0.04 0.10 0.17 -0.04 2.12 2.32 3kkkD1 VAL 161 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.74 3kkkD1 VAL 161 HG23 -0.05 0.04 0.13 -0.04 0.95 1.04 3kkkD1 LEU 162 H -0.01 0.39 -0.14 -0.55 8.37 8.07 3kkkD1 LEU 162 HA -0.12 -0.01 0.24 -0.75 4.35 3.71 3kkkD1 LEU 162 HB2 -0.06 0.10 0.10 -0.04 1.64 1.74 3kkkD1 LEU 162 HB3 0.04 0.10 0.09 -0.04 1.64 1.84 3kkkD1 LEU 162 HG 0.20 -0.04 -0.16 -0.04 1.64 1.60 3kkkD1 LEU 162 HD13 -0.78 -0.01 0.03 -0.04 0.93 0.13 3kkkD1 LEU 162 HD23 0.14 0.00 -0.02 -0.04 0.89 0.97 3kkkD1 PRO 163 HA 0.19 0.06 0.55 -0.51 4.44 4.73 3kkkD1 PRO 163 HB2 0.07 0.03 -0.01 -0.04 2.28 2.33 3kkkD1 PRO 163 HB3 0.08 0.01 0.06 -0.04 2.02 2.14 3kkkD1 PRO 163 HG2 0.07 0.08 0.09 -0.04 2.03 2.23 3kkkD1 PRO 163 HG3 0.09 0.01 0.07 -0.04 2.03 2.16 3kkkD1 PRO 163 HD2 0.03 0.16 -0.40 -0.04 3.68 3.43 3kkkD1 PRO 163 HD3 0.07 0.18 0.08 -0.04 3.65 3.93 3kkkD1 PHE 164 H 0.13 0.34 -0.29 -0.55 8.34 7.97 3kkkD1 PHE 164 HA 0.04 0.04 0.47 -0.75 4.62 4.41 3kkkD1 PHE 164 HB2 -0.19 0.03 0.09 -0.04 3.15 3.03 3kkkD1 PHE 164 HB3 -0.12 0.15 0.03 -0.04 3.06 3.07 3kkkD1 PHE 164 HD2 -0.20 0.03 -0.11 -0.04 7.28 6.95 3kkkD1 PHE 164 HE2 -0.60 0.02 -0.07 -0.04 7.38 6.69 3kkkD1 PHE 164 HZ -0.12 0.05 -0.11 -0.04 7.32 7.09 3kkkD1 TRP 165 H 0.16 0.48 -0.15 -0.55 7.97 7.91 3kkkD1 TRP 165 HA -0.22 -0.07 0.55 -0.75 4.62 4.13 3kkkD1 TRP 165 HB2 -0.25 -0.02 0.07 -0.04 3.23 2.98 3kkkD1 TRP 165 HB3 -0.48 0.23 0.20 -0.04 3.23 3.14 3kkkD1 TRP 165 HD1 -1.97 0.04 -0.11 -0.04 7.22 5.14 3kkkD1 TRP 165 HE1 -0.16 0.06 -0.09 -0.04 10.20 9.96 3kkkD1 TRP 165 HE3 -0.15 -0.05 -0.01 -0.04 7.59 7.34 3kkkD1 TRP 165 HZ2 -0.03 0.11 -0.05 -0.04 7.44 7.44 3kkkD1 TRP 165 HZ3 -0.11 -0.02 -0.09 -0.04 7.13 6.88 3kkkD1 TRP 165 HH2 -0.08 0.04 -0.08 -0.04 7.19 7.03 3kkkD1 PHE 166 H 0.02 0.56 -0.04 -0.55 8.34 8.33 3kkkD1 PHE 166 HA -0.34 0.04 0.33 -0.75 4.62 3.90 3kkkD1 PHE 166 HB2 -0.04 0.03 0.15 -0.04 3.15 3.25 3kkkD1 PHE 166 HB3 -0.08 -0.02 0.00 -0.04 3.06 2.92 3kkkD1 PHE 166 HD2 -0.00 -0.00 -0.06 -0.04 7.28 7.17 3kkkD1 PHE 166 HE2 0.11 -0.00 -0.04 -0.04 7.38 7.41 3kkkD1 PHE 166 HZ 0.15 0.01 -0.03 -0.04 7.32 7.41 3kkkD1 ASP 167 H -0.15 0.42 -0.23 -0.55 8.40 7.89 3kkkD1 ASP 167 HA -0.27 0.12 0.59 -0.75 4.63 4.32 3kkkD1 ASP 167 HB2 -0.24 0.02 0.08 -0.04 2.71 2.54 3kkkD1 ASP 167 HB3 -0.60 -0.05 0.00 -0.04 2.70 2.01 3kkkD1 HIS 168 H -0.50 0.29 -0.11 -0.55 8.41 7.55 3kkkD1 HIS 168 HA -0.33 0.21 0.98 -0.75 4.63 4.74 3kkkD1 HIS 168 HB2 -1.66 0.07 0.11 -0.04 3.26 1.74 3kkkD1 HIS 168 HB3 -0.67 -0.03 -0.05 -0.04 3.20 2.41 3kkkD1 HIS 168 HD2 -0.69 -0.03 -0.05 -0.04 6.97 6.16 3kkkD1 HIS 168 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.60 3kkkD1 ILE 169 H -0.58 0.36 0.26 -0.55 8.25 7.74 3kkkD1 ILE 169 HA -0.33 0.06 0.33 -0.75 4.18 3.49 3kkkD1 ILE 169 HB -0.40 0.02 0.20 -0.04 1.89 1.67 3kkkD1 ILE 169 HG12 -0.50 -0.01 -0.05 -0.04 1.49 0.89 3kkkD1 ILE 169 HG13 -0.50 0.04 -0.01 -0.04 1.21 0.70 3kkkD1 ILE 169 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.70 3kkkD1 ILE 169 HD13 0.19 -0.02 -0.09 -0.04 0.88 0.92 3kkkD1 ALA 170 H -0.93 0.65 0.11 -0.55 8.40 7.68 3kkkD1 ALA 170 HA -0.82 0.00 0.31 -0.75 4.34 3.08 3kkkD1 ALA 170 HB3 -1.13 0.02 -0.00 -0.04 1.41 0.26 3kkkD1 PRO 171 HA -0.18 0.05 0.46 -0.51 4.44 4.26 3kkkD1 PRO 171 HB2 -0.17 0.07 -0.12 -0.04 2.28 2.02 3kkkD1 PRO 171 HB3 -0.14 -0.01 -0.00 -0.04 2.02 1.82 3kkkD1 PRO 171 HG2 -0.27 0.23 -0.34 -0.04 2.03 1.61 3kkkD1 PRO 171 HG3 -0.19 0.06 -0.05 -0.04 2.03 1.80 3kkkD1 PRO 171 HD2 -0.39 -0.09 -0.75 -0.04 3.68 2.41 3kkkD1 PRO 171 HD3 -0.39 0.19 -0.15 -0.04 3.65 3.26 3kkkD1 ASP 172 H -0.18 0.40 -0.39 -0.55 8.40 7.69 3kkkD1 ASP 172 HA -0.05 0.03 0.42 -0.75 4.63 4.28 3kkkD1 ASP 172 HB2 -0.01 0.21 0.15 -0.04 2.71 3.01 3kkkD1 ASP 172 HB3 0.03 -0.07 -0.13 -0.04 2.70 2.49 3kkkD1 ILE 173 H -0.22 0.44 -0.10 -0.55 8.25 7.81 3kkkD1 ILE 173 HA -0.13 0.19 0.42 -0.75 4.18 3.91 3kkkD1 ILE 173 HB -0.35 0.09 0.13 -0.04 1.89 1.72 3kkkD1 ILE 173 HG12 -0.02 -0.01 0.02 -0.04 1.49 1.44 3kkkD1 ILE 173 HG13 -0.14 0.14 0.05 -0.04 1.21 1.21 3kkkD1 ILE 173 HG23 -0.44 -0.01 -0.15 -0.04 0.93 0.29 3kkkD1 ILE 173 HD13 -0.10 -0.04 -0.11 -0.04 0.88 0.59 3kkkD1 LEU 174 H -0.30 0.56 -0.15 -0.55 8.37 7.94 3kkkD1 LEU 174 HA -0.44 0.05 0.44 -0.75 4.35 3.64 3kkkD1 LEU 174 HB2 -0.15 0.07 0.11 -0.04 1.64 1.62 3kkkD1 LEU 174 HB3 -0.08 -0.06 0.05 -0.04 1.64 1.51 3kkkD1 LEU 174 HG -0.25 0.02 -0.01 -0.04 1.64 1.36 3kkkD1 LEU 174 HD13 -0.08 -0.03 -0.10 -0.04 0.93 0.68 3kkkD1 LEU 174 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 3kkkD1 ALA 175 H -0.11 0.33 -0.49 -0.55 8.40 7.59 3kkkD1 ALA 175 HA -0.00 0.06 0.68 -0.75 4.34 4.33 3kkkD1 ALA 175 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.46 3kkkD1 ASN 176 H -0.00 0.38 -0.59 -0.55 8.53 7.77 3kkkD1 ASN 176 HA 0.18 0.08 0.29 -0.75 4.76 4.55 3kkkD1 ASN 176 HB2 0.10 0.00 -0.27 -0.04 2.88 2.68 3kkkD1 ASN 176 HB3 0.06 0.00 0.11 -0.04 2.79 2.93 3kkkD1 ASN 176 HD21 0.04 -0.05 0.05 -0.04 7.03 7.03 3kkkD1 ASN 176 HD22 0.05 -0.01 0.05 -0.04 7.74 7.79 3kkkD1 LYS 177 H 0.01 0.50 -0.17 -0.55 8.42 8.20 3kkkD1 LYS 177 HA 0.06 0.08 0.78 -0.75 4.32 4.49 3kkkD1 LYS 177 HB2 0.02 0.09 -0.08 -0.04 1.87 1.86 3kkkD1 LYS 177 HB3 0.05 -0.09 -0.15 -0.04 1.79 1.55 3kkkD1 LYS 177 HG2 0.03 -0.04 -0.02 -0.04 1.46 1.40 3kkkD1 LYS 177 HG3 0.02 0.14 -0.15 -0.04 1.46 1.42 3kkkD1 LYS 177 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 3kkkD1 LYS 177 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 3kkkD1 LYS 177 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 3kkkD1 LYS 177 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 3kkkD1 LYS 178 H 0.09 0.09 0.15 -0.55 8.42 8.20 3kkkD1 LYS 178 HA 0.16 0.22 0.82 -0.75 4.32 4.77 3kkkD1 LYS 178 HB2 0.11 -0.22 0.16 -0.04 1.87 1.88 3kkkD1 LYS 178 HB3 0.16 0.20 0.13 -0.04 1.79 2.24 3kkkD1 LYS 178 HG2 0.08 0.04 0.03 -0.04 1.46 1.57 3kkkD1 LYS 178 HG3 0.07 0.01 -0.05 -0.04 1.46 1.45 3kkkD1 LYS 178 HD2 -0.01 -0.09 -0.12 -0.04 1.69 1.42 3kkkD1 LYS 178 HD3 -0.06 0.10 0.04 -0.04 1.68 1.71 3kkkD1 LYS 178 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 3kkkD1 LYS 178 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 3kkkD1 VAL 179 H 0.21 0.30 0.29 -0.55 8.24 8.49 3kkkD1 VAL 179 HA 0.13 0.26 0.87 -0.75 4.13 4.64 3kkkD1 VAL 179 HB 0.14 -0.04 0.11 -0.04 2.12 2.29 3kkkD1 VAL 179 HG13 0.23 -0.03 -0.21 -0.04 0.97 0.92 3kkkD1 VAL 179 HG23 0.11 0.06 -0.20 -0.04 0.95 0.88 3kkkD1 MET 180 H -0.14 0.53 0.41 -0.55 8.47 8.72 3kkkD1 MET 180 HA -0.12 0.32 0.88 -0.75 4.52 4.84 3kkkD1 MET 180 HB2 -1.63 0.04 0.02 -0.04 2.15 0.54 3kkkD1 MET 180 HB3 -0.68 -0.02 0.15 -0.04 2.03 1.43 3kkkD1 MET 180 HG2 -0.23 -0.11 -0.47 -0.04 2.63 1.77 3kkkD1 MET 180 HG3 -0.23 0.09 -0.20 -0.04 2.56 2.18 3kkkD1 MET 180 HE3 -0.20 -0.01 -0.10 -0.04 2.10 1.74 3kkkD1 VAL 181 H -0.01 0.71 0.32 -0.55 8.24 8.71 3kkkD1 VAL 181 HA 0.05 0.27 1.06 -0.75 4.13 4.76 3kkkD1 VAL 181 HB 0.03 -0.05 0.20 -0.04 2.12 2.26 3kkkD1 VAL 181 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.72 3kkkD1 VAL 181 HG23 0.14 0.01 -0.10 -0.04 0.95 0.96 3kkkD1 ALA 182 H -0.05 0.70 0.23 -0.55 8.40 8.73 3kkkD1 ALA 182 HA -0.07 0.24 0.93 -0.75 4.34 4.69 3kkkD1 ALA 182 HB3 -0.09 -0.01 0.02 -0.04 1.41 1.29 3kkkD1 ALA 183 H -0.09 0.64 0.28 -0.55 8.40 8.69 3kkkD1 ALA 183 HA -0.29 0.02 0.82 -0.75 4.34 4.14 3kkkD1 ALA 183 HB3 -0.05 0.05 -0.05 -0.04 1.41 1.32 3kkkD1 HIS 184 H 0.04 0.25 0.18 -0.55 8.41 8.33 3kkkD1 HIS 184 HA -0.10 0.20 0.91 -0.75 4.63 4.89 3kkkD1 HIS 184 HB2 0.02 -0.06 0.03 -0.04 3.26 3.22 3kkkD1 HIS 184 HB3 0.06 -0.02 0.16 -0.04 3.20 3.35 3kkkD1 HIS 184 HD2 -0.06 0.54 0.12 -0.04 6.97 7.53 3kkkD1 HIS 184 HE1 -0.15 -0.04 -0.02 -0.04 7.75 7.50 3kkkD1 GLY 185 H -0.02 0.20 0.20 -0.55 8.43 8.27 3kkkD1 GLY 185 HA2 -0.00 0.15 0.39 -0.51 4.01 4.04 3kkkD1 GLY 185 HA3 0.01 0.12 0.40 -0.51 4.01 4.04 3kkkD1 ASN 186 H 0.07 0.02 -0.04 -0.55 8.53 8.04 3kkkD1 ASN 186 HA 0.05 0.20 0.38 -0.75 4.76 4.63 3kkkD1 ASN 186 HB2 0.07 -0.22 0.14 -0.04 2.88 2.83 3kkkD1 ASN 186 HB3 0.05 0.09 0.01 -0.04 2.79 2.90 3kkkD1 ASN 186 HD21 0.08 0.14 0.06 -0.04 7.03 7.27 3kkkD1 ASN 186 HD22 0.08 -0.16 0.11 -0.04 7.74 7.73 3kkkD1 SER 187 H 0.08 -0.02 -0.20 -0.55 8.46 7.78 3kkkD1 SER 187 HA 0.02 0.16 0.50 -0.75 4.49 4.41 3kkkD1 SER 187 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 3kkkD1 SER 187 HB3 0.03 0.28 -0.14 -0.04 3.93 4.06 3kkkD1 LEU 188 H 0.02 0.56 -0.12 -0.55 8.37 8.29 3kkkD1 LEU 188 HA -0.04 0.05 0.50 -0.75 4.35 4.11 3kkkD1 LEU 188 HB2 0.00 0.13 0.04 -0.04 1.64 1.77 3kkkD1 LEU 188 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 3kkkD1 LEU 188 HG -0.01 -0.07 -0.07 -0.04 1.64 1.45 3kkkD1 LEU 188 HD13 -0.02 0.01 -0.39 -0.04 0.93 0.49 3kkkD1 LEU 188 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.76 3kkkD1 ARG 189 H 0.01 0.48 -0.09 -0.55 8.46 8.32 3kkkD1 ARG 189 HA -0.01 0.01 0.47 -0.75 4.34 4.06 3kkkD1 ARG 189 HB2 0.04 0.05 0.15 -0.04 1.90 2.09 3kkkD1 ARG 189 HB3 0.04 0.01 -0.01 -0.04 1.80 1.79 3kkkD1 ARG 189 HG2 0.03 -0.09 -0.02 -0.04 1.67 1.55 3kkkD1 ARG 189 HG3 0.03 0.13 0.03 -0.04 1.67 1.82 3kkkD1 ARG 189 HD2 0.05 0.17 0.04 -0.04 3.22 3.44 3kkkD1 ARG 189 HD3 0.04 0.14 -0.04 -0.04 3.22 3.32 3kkkD1 GLY 190 H -0.00 0.39 -0.36 -0.55 8.43 7.91 3kkkD1 GLY 190 HA2 0.00 -0.01 0.43 -0.51 4.01 3.92 3kkkD1 GLY 190 HA3 -0.02 0.11 0.27 -0.51 4.01 3.86 3kkkD1 LEU 191 H -0.10 0.35 -0.17 -0.55 8.37 7.90 3kkkD1 LEU 191 HA -0.32 0.05 0.47 -0.75 4.35 3.79 3kkkD1 LEU 191 HB2 -0.15 0.10 0.17 -0.04 1.64 1.71 3kkkD1 LEU 191 HB3 -0.32 -0.01 -0.04 -0.04 1.64 1.23 3kkkD1 LEU 191 HG -0.07 0.09 0.02 -0.04 1.64 1.64 3kkkD1 LEU 191 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 3kkkD1 LEU 191 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.72 3kkkD1 VAL 192 H -0.15 0.63 -0.06 -0.55 8.24 8.11 3kkkD1 VAL 192 HA -0.33 0.01 0.35 -0.75 4.13 3.41 3kkkD1 VAL 192 HB -0.07 0.07 0.10 -0.04 2.12 2.18 3kkkD1 VAL 192 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 3kkkD1 VAL 192 HG23 -0.10 0.04 -0.04 -0.04 0.95 0.81 3kkkD1 LYS 193 H -0.08 0.66 -0.26 -0.55 8.42 8.18 3kkkD1 LYS 193 HA -0.05 -0.08 0.33 -0.75 4.32 3.77 3kkkD1 LYS 193 HB2 0.01 0.07 0.07 -0.04 1.87 1.98 3kkkD1 LYS 193 HB3 -0.01 0.13 0.08 -0.04 1.79 1.95 3kkkD1 LYS 193 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.27 3kkkD1 LYS 193 HG3 -0.03 -0.05 -0.06 -0.04 1.46 1.28 3kkkD1 LYS 193 HD2 0.13 -0.03 -0.09 -0.04 1.69 1.66 3kkkD1 LYS 193 HD3 0.10 0.00 -0.07 -0.04 1.68 1.67 3kkkD1 LYS 193 HE2 -0.17 -0.03 -0.35 -0.04 2.99 2.40 3kkkD1 LYS 193 HE3 -0.20 -0.09 -0.10 -0.04 2.99 2.55 3kkkD1 HIS 194 H -0.12 0.36 -0.27 -0.55 8.41 7.84 3kkkD1 HIS 194 HA -0.15 0.03 0.54 -0.75 4.63 4.30 3kkkD1 HIS 194 HB2 -0.27 -0.04 0.10 -0.04 3.26 3.01 3kkkD1 HIS 194 HB3 -0.57 0.12 0.17 -0.04 3.20 2.87 3kkkD1 HIS 194 HD2 -1.40 0.00 -0.12 -0.04 6.97 5.40 3kkkD1 HIS 194 HE1 0.29 -0.03 -0.02 -0.04 7.75 7.94 3kkkD1 LEU 195 H -0.38 0.54 -0.00 -0.55 8.37 7.98 3kkkD1 LEU 195 HA -0.44 0.07 0.37 -0.75 4.35 3.60 3kkkD1 LEU 195 HB2 -0.46 -0.03 0.15 -0.04 1.64 1.26 3kkkD1 LEU 195 HB3 -0.36 -0.02 -0.05 -0.04 1.64 1.17 3kkkD1 LEU 195 HG -0.85 0.03 -0.01 -0.04 1.64 0.76 3kkkD1 LEU 195 HD13 -0.86 -0.04 -0.15 -0.04 0.93 -0.15 3kkkD1 LEU 195 HD23 -0.26 0.00 -0.02 -0.04 0.89 0.57 3kkkD1 ASP 196 H -0.15 0.60 -0.05 -0.55 8.40 8.24 3kkkD1 ASP 196 HA -0.01 0.17 0.64 -0.75 4.63 4.67 3kkkD1 ASP 196 HB2 -0.02 0.04 0.00 -0.04 2.71 2.69 3kkkD1 ASP 196 HB3 0.03 -0.05 0.07 -0.04 2.70 2.72 3kkkD1 ASN 197 H -0.16 0.28 -0.67 -0.55 8.53 7.43 3kkkD1 ASN 197 HA -0.08 0.08 0.34 -0.75 4.76 4.35 3kkkD1 ASN 197 HB2 -0.08 0.06 -0.07 -0.04 2.88 2.76 3kkkD1 ASN 197 HB3 -0.03 0.06 0.00 -0.04 2.79 2.77 3kkkD1 ASN 197 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.92 3kkkD1 ASN 197 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 3kkkD1 LEU 198 H -0.06 0.42 -0.00 -0.55 8.37 8.19 3kkkD1 LEU 198 HA -0.02 0.06 0.43 -0.75 4.35 4.06 3kkkD1 LEU 198 HB2 -0.04 -0.03 0.04 -0.04 1.64 1.58 3kkkD1 LEU 198 HB3 -0.03 -0.10 -0.01 -0.04 1.64 1.46 3kkkD1 LEU 198 HG -0.03 0.08 -0.17 -0.04 1.64 1.47 3kkkD1 LEU 198 HD13 -0.01 -0.03 -0.24 -0.04 0.93 0.62 3kkkD1 LEU 198 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 3kkkD1 SER 199 H -0.03 0.07 0.19 -0.55 8.46 8.14 3kkkD1 SER 199 HA -0.07 0.21 0.66 -0.75 4.49 4.53 3kkkD1 SER 199 HB2 -0.06 -0.05 0.18 -0.04 3.95 3.98 3kkkD1 SER 199 HB3 -0.04 0.17 0.16 -0.04 3.93 4.19 3kkkD1 GLU 200 H -0.17 0.19 0.14 -0.55 8.60 8.22 3kkkD1 GLU 200 HA -0.47 0.14 0.43 -0.75 4.29 3.64 3kkkD1 GLU 200 HB2 -0.20 -0.03 0.12 -0.04 2.09 1.95 3kkkD1 GLU 200 HB3 -0.40 0.00 0.03 -0.04 1.99 1.59 3kkkD1 GLU 200 HG2 -1.15 0.05 0.03 -0.04 2.34 1.23 3kkkD1 GLU 200 HG3 -0.31 0.02 0.09 -0.04 2.34 2.10 3kkkD1 ALA 201 H -0.08 0.06 -0.15 -0.55 8.40 7.69 3kkkD1 ALA 201 HA -0.02 0.12 0.41 -0.75 4.34 4.10 3kkkD1 ALA 201 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 3kkkD1 ASP 202 H -0.03 0.01 -0.23 -0.55 8.40 7.60 3kkkD1 ASP 202 HA 0.00 0.08 0.38 -0.75 4.63 4.34 3kkkD1 ASP 202 HB2 -0.02 0.02 0.12 -0.04 2.71 2.80 3kkkD1 ASP 202 HB3 0.00 0.08 -0.03 -0.04 2.70 2.71 3kkkD1 VAL 203 H -0.03 0.45 -0.22 -0.55 8.24 7.89 3kkkD1 VAL 203 HA 0.02 0.04 0.35 -0.75 4.13 3.79 3kkkD1 VAL 203 HB -0.00 0.01 -0.00 -0.04 2.12 2.08 3kkkD1 VAL 203 HG13 0.03 0.02 -0.05 -0.04 0.97 0.92 3kkkD1 VAL 203 HG23 0.06 0.00 -0.06 -0.04 0.95 0.91 3kkkD1 LEU 204 H 0.02 0.32 -0.26 -0.55 8.37 7.91 3kkkD1 LEU 204 HA 0.08 0.07 0.49 -0.75 4.35 4.24 3kkkD1 LEU 204 HB2 0.04 0.03 0.13 -0.04 1.64 1.80 3kkkD1 LEU 204 HB3 0.06 0.03 0.04 -0.04 1.64 1.72 3kkkD1 LEU 204 HG 0.09 0.15 0.06 -0.04 1.64 1.90 3kkkD1 LEU 204 HD13 0.08 -0.06 -0.01 -0.04 0.93 0.90 3kkkD1 LEU 204 HD23 0.17 0.05 -0.18 -0.04 0.89 0.89 3kkkD1 GLU 205 H 0.03 0.27 -0.28 -0.55 8.60 8.07 3kkkD1 GLU 205 HA 0.03 0.08 0.60 -0.75 4.29 4.24 3kkkD1 GLU 205 HB2 0.02 0.03 0.09 -0.04 2.09 2.18 3kkkD1 GLU 205 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 3kkkD1 GLU 205 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.26 3kkkD1 GLU 205 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 3kkkD1 LEU 206 H 0.03 0.20 -0.27 -0.55 8.37 7.79 3kkkD1 LEU 206 HA 0.05 -0.04 0.42 -0.75 4.35 4.02 3kkkD1 LEU 206 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 3kkkD1 LEU 206 HB3 0.04 0.17 0.13 -0.04 1.64 1.94 3kkkD1 LEU 206 HG 0.05 -0.06 -0.32 -0.04 1.64 1.26 3kkkD1 LEU 206 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.86 3kkkD1 LEU 206 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 3kkkD1 ASN 207 H 0.05 0.16 0.10 -0.55 8.53 8.30 3kkkD1 ASN 207 HA 0.04 0.11 0.78 -0.75 4.76 4.94 3kkkD1 ASN 207 HB2 0.03 0.16 -0.15 -0.04 2.88 2.87 3kkkD1 ASN 207 HB3 0.02 -0.04 0.12 -0.04 2.79 2.85 3kkkD1 ASN 207 HD21 0.00 -0.07 -0.08 -0.04 7.03 6.85 3kkkD1 ASN 207 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 3kkkD1 ILE 208 H 0.04 0.15 0.03 -0.55 8.25 7.92 3kkkD1 ILE 208 HA 0.11 0.19 0.67 -0.75 4.18 4.40 3kkkD1 ILE 208 HB 0.04 -0.10 0.11 -0.04 1.89 1.89 3kkkD1 ILE 208 HG12 0.14 0.06 -0.12 -0.04 1.49 1.53 3kkkD1 ILE 208 HG13 0.07 -0.04 -0.18 -0.04 1.21 1.02 3kkkD1 ILE 208 HG23 0.13 0.05 -0.13 -0.04 0.93 0.93 3kkkD1 ILE 208 HD13 0.04 0.00 -0.15 -0.04 0.88 0.72 3kkkD1 PRO 209 HA -0.05 0.02 0.42 -0.51 4.44 4.32 3kkkD1 PRO 209 HB2 -0.11 0.09 -0.05 -0.04 2.28 2.17 3kkkD1 PRO 209 HB3 -0.13 0.02 0.07 -0.04 2.02 1.93 3kkkD1 PRO 209 HG2 -0.33 0.03 -0.01 -0.04 2.03 1.68 3kkkD1 PRO 209 HG3 -0.57 0.04 0.04 -0.04 2.03 1.50 3kkkD1 PRO 209 HD2 -0.11 0.06 0.21 -0.04 3.68 3.80 3kkkD1 PRO 209 HD3 -0.21 0.29 0.25 -0.04 3.65 3.93 3kkkD1 THR 210 H -0.03 0.07 0.14 -0.55 8.28 7.91 3kkkD1 THR 210 HA -0.04 0.12 0.48 -0.75 4.39 4.20 3kkkD1 THR 210 HB -0.03 0.11 -0.03 -0.04 4.32 4.33 3kkkD1 THR 210 HG23 -0.04 -0.02 0.03 -0.04 1.22 1.14 3kkkD1 GLY 211 H -0.01 0.71 0.15 -0.55 8.43 8.74 3kkkD1 GLY 211 HA2 0.02 0.02 0.22 -0.51 4.01 3.76 3kkkD1 GLY 211 HA3 0.03 -0.07 0.20 -0.51 4.01 3.66 3kkkD1 VAL 212 H 0.05 0.18 -0.37 -0.55 8.24 7.56 3kkkD1 VAL 212 HA 0.15 0.25 0.86 -0.75 4.13 4.62 3kkkD1 VAL 212 HB 0.02 -0.02 -0.08 -0.04 2.12 2.00 3kkkD1 VAL 212 HG13 0.13 0.03 -0.21 -0.04 0.97 0.87 3kkkD1 VAL 212 HG23 0.01 0.05 -0.24 -0.04 0.95 0.73 3kkkD1 PRO 213 HA 0.05 0.18 0.55 -0.51 4.44 4.71 3kkkD1 PRO 213 HB2 -0.04 -0.02 0.06 -0.04 2.28 2.24 3kkkD1 PRO 213 HB3 -0.03 0.05 0.01 -0.04 2.02 2.02 3kkkD1 PRO 213 HG2 0.10 0.07 0.09 -0.04 2.03 2.25 3kkkD1 PRO 213 HG3 0.07 0.02 0.02 -0.04 2.03 2.09 3kkkD1 PRO 213 HD2 0.18 0.15 0.23 -0.04 3.68 4.20 3kkkD1 PRO 213 HD3 0.18 0.20 0.13 -0.04 3.65 4.12 3kkkD1 LEU 214 H 0.02 0.84 0.41 -0.55 8.37 9.09 3kkkD1 LEU 214 HA -0.29 0.16 0.86 -0.75 4.35 4.33 3kkkD1 LEU 214 HB2 -0.01 0.03 0.01 -0.04 1.64 1.62 3kkkD1 LEU 214 HB3 0.01 -0.09 0.18 -0.04 1.64 1.70 3kkkD1 LEU 214 HG 0.03 -0.02 -0.22 -0.04 1.64 1.40 3kkkD1 LEU 214 HD13 -0.85 0.04 -0.18 -0.04 0.93 -0.10 3kkkD1 LEU 214 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 3kkkD1 VAL 215 H -0.40 0.72 0.36 -0.55 8.24 8.38 3kkkD1 VAL 215 HA -0.08 0.22 0.83 -0.75 4.13 4.34 3kkkD1 VAL 215 HB -1.22 -0.04 0.12 -0.04 2.12 0.93 3kkkD1 VAL 215 HG13 0.02 0.01 -0.13 -0.04 0.97 0.82 3kkkD1 VAL 215 HG23 -0.22 0.01 -0.10 -0.04 0.95 0.60 3kkkD1 TYR 216 H 0.14 0.87 0.47 -0.55 8.29 9.22 3kkkD1 TYR 216 HA -0.01 0.17 1.10 -0.75 4.56 5.07 3kkkD1 TYR 216 HB2 0.02 -0.01 0.11 -0.04 3.06 3.14 3kkkD1 TYR 216 HB3 0.05 0.01 -0.08 -0.04 2.98 2.92 3kkkD1 TYR 216 HD2 -0.04 0.05 -0.20 -0.04 7.15 6.92 3kkkD1 TYR 216 HE2 -0.18 -0.01 -0.14 -0.04 6.85 6.48 3kkkD1 GLU 217 H 0.08 0.75 0.39 -0.55 8.60 9.27 3kkkD1 GLU 217 HA 0.15 0.36 1.13 -0.75 4.29 5.18 3kkkD1 GLU 217 HB2 0.10 -0.09 0.20 -0.04 2.09 2.26 3kkkD1 GLU 217 HB3 0.10 0.02 0.06 -0.04 1.99 2.13 3kkkD1 GLU 217 HG2 0.13 0.09 0.01 -0.04 2.34 2.52 3kkkD1 GLU 217 HG3 0.13 -0.05 -0.17 -0.04 2.34 2.21 3kkkD1 LEU 218 H 0.18 0.59 0.32 -0.55 8.37 8.92 3kkkD1 LEU 218 HA 0.16 0.12 0.74 -0.75 4.35 4.63 3kkkD1 LEU 218 HB2 0.31 -0.02 -0.07 -0.04 1.64 1.82 3kkkD1 LEU 218 HB3 0.23 -0.02 -0.27 -0.04 1.64 1.54 3kkkD1 LEU 218 HG 0.24 -0.07 -0.45 -0.04 1.64 1.31 3kkkD1 LEU 218 HD13 0.25 -0.00 -0.15 -0.04 0.93 0.99 3kkkD1 LEU 218 HD23 0.17 0.07 -0.30 -0.04 0.89 0.80 3kkkD1 ASP 219 H 0.13 0.65 0.15 -0.55 8.40 8.79 3kkkD1 ASP 219 HA 0.04 0.28 0.78 -0.75 4.63 4.98 3kkkD1 ASP 219 HB2 0.04 -0.02 0.24 -0.04 2.71 2.93 3kkkD1 ASP 219 HB3 0.06 0.05 0.11 -0.04 2.70 2.88 3kkkD1 GLU 220 H 0.04 0.24 0.17 -0.55 8.60 8.51 3kkkD1 GLU 220 HA 0.20 0.12 0.21 -0.75 4.29 4.06 3kkkD1 GLU 220 HB2 0.08 0.01 0.07 -0.04 2.09 2.21 3kkkD1 GLU 220 HB3 0.01 0.15 0.13 -0.04 1.99 2.24 3kkkD1 GLU 220 HG2 0.06 -0.13 0.00 -0.04 2.34 2.23 3kkkD1 GLU 220 HG3 0.05 -0.00 -0.02 -0.04 2.34 2.32 3kkkD1 ASN 221 H 0.11 0.01 -0.32 -0.55 8.53 7.79 3kkkD1 ASN 221 HA 0.11 0.24 0.76 -0.75 4.76 5.12 3kkkD1 ASN 221 HB2 0.08 -0.05 0.03 -0.04 2.88 2.90 3kkkD1 ASN 221 HB3 0.09 0.04 0.14 -0.04 2.79 3.02 3kkkD1 ASN 221 HD21 0.05 -0.01 -0.08 -0.04 7.03 6.96 3kkkD1 ASN 221 HD22 0.07 0.10 -0.04 -0.04 7.74 7.84 3kkkD1 LEU 222 H 0.22 0.59 -0.46 -0.55 8.37 8.16 3kkkD1 LEU 222 HA 0.22 0.06 0.13 -0.75 4.35 4.02 3kkkD1 LEU 222 HB2 0.24 0.16 -0.06 -0.04 1.64 1.94 3kkkD1 LEU 222 HB3 0.32 -0.06 0.08 -0.04 1.64 1.94 3kkkD1 LEU 222 HG 0.06 0.01 -0.36 -0.04 1.64 1.31 3kkkD1 LEU 222 HD13 -0.07 -0.00 -0.09 -0.04 0.93 0.72 3kkkD1 LEU 222 HD23 -0.10 0.02 -0.13 -0.04 0.89 0.64 3kkkD1 LYS 223 H 0.12 -0.09 -0.52 -0.55 8.42 7.38 3kkkD1 LYS 223 HA 0.06 0.26 0.65 -0.75 4.32 4.54 3kkkD1 LYS 223 HB2 0.06 0.02 -0.00 -0.04 1.87 1.91 3kkkD1 LYS 223 HB3 0.07 -0.15 0.03 -0.04 1.79 1.69 3kkkD1 LYS 223 HG2 0.05 0.12 -0.16 -0.04 1.46 1.43 3kkkD1 LYS 223 HG3 0.03 0.11 0.06 -0.04 1.46 1.61 3kkkD1 LYS 223 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3kkkD1 LYS 223 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.57 3kkkD1 LYS 223 HE2 0.02 0.07 -0.01 -0.04 2.99 3.03 3kkkD1 LYS 223 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 3kkkD1 PRO 224 HA 0.17 0.09 0.50 -0.51 4.44 4.69 3kkkD1 PRO 224 HB2 0.18 -0.01 -0.06 -0.04 2.28 2.34 3kkkD1 PRO 224 HB3 0.36 -0.01 -0.05 -0.04 2.02 2.28 3kkkD1 PRO 224 HG2 0.10 0.02 -0.22 -0.04 2.03 1.89 3kkkD1 PRO 224 HG3 0.09 -0.02 -0.03 -0.04 2.03 2.03 3kkkD1 PRO 224 HD2 0.04 0.10 0.23 -0.04 3.68 4.01 3kkkD1 PRO 224 HD3 0.02 0.25 0.35 -0.04 3.65 4.22 3kkkD1 ILE 225 H 0.11 0.70 0.48 -0.55 8.25 9.00 3kkkD1 ILE 225 HA 0.05 0.09 0.76 -0.75 4.18 4.33 3kkkD1 ILE 225 HB 0.07 -0.02 0.05 -0.04 1.89 1.95 3kkkD1 ILE 225 HG12 0.05 -0.01 -0.02 -0.04 1.49 1.46 3kkkD1 ILE 225 HG13 0.08 -0.02 -0.11 -0.04 1.21 1.11 3kkkD1 ILE 225 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 3kkkD1 ILE 225 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.76 3kkkD1 LYS 226 H 0.07 0.37 0.32 -0.55 8.42 8.63 3kkkD1 LYS 226 HA -0.05 0.10 0.30 -0.75 4.32 3.92 3kkkD1 LYS 226 HB2 -0.07 -0.01 0.15 -0.04 1.87 1.90 3kkkD1 LYS 226 HB3 -0.01 0.17 0.02 -0.04 1.79 1.93 3kkkD1 LYS 226 HG2 0.06 -0.07 -0.12 -0.04 1.46 1.29 3kkkD1 LYS 226 HG3 0.11 -0.00 -0.26 -0.04 1.46 1.27 3kkkD1 LYS 226 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 3kkkD1 LYS 226 HD3 0.02 0.01 -0.09 -0.04 1.68 1.58 3kkkD1 LYS 226 HE2 0.10 -0.01 -0.09 -0.04 2.99 2.95 3kkkD1 LYS 226 HE3 0.13 0.00 -0.11 -0.04 2.99 2.97 3kkkD1 HIS 227 H -0.44 0.27 0.22 -0.55 8.41 7.91 3kkkD1 HIS 227 HA -0.43 0.24 0.81 -0.75 4.63 4.50 3kkkD1 HIS 227 HB2 -1.22 0.09 0.06 -0.04 3.26 2.15 3kkkD1 HIS 227 HB3 -1.57 -0.01 -0.03 -0.04 3.20 1.54 3kkkD1 HIS 227 HD2 -0.36 -0.02 -0.27 -0.04 6.97 6.28 3kkkD1 HIS 227 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 3kkkD1 TYR 228 H -0.54 0.65 0.35 -0.55 8.29 8.21 3kkkD1 TYR 228 HA -0.15 0.07 0.68 -0.75 4.56 4.40 3kkkD1 TYR 228 HB2 -0.03 0.05 0.11 -0.04 3.06 3.15 3kkkD1 TYR 228 HB3 -0.09 0.05 -0.12 -0.04 2.98 2.78 3kkkD1 TYR 228 HD2 -0.02 0.06 -0.41 -0.04 7.15 6.74 3kkkD1 TYR 228 HE2 0.07 0.00 -0.14 -0.04 6.85 6.74 3kkkD1 TYR 229 H 0.23 0.11 0.19 -0.55 8.29 8.26 3kkkD1 TYR 229 HA 0.03 0.32 0.94 -0.75 4.56 5.10 3kkkD1 TYR 229 HB2 0.05 -0.05 0.09 -0.04 3.06 3.11 3kkkD1 TYR 229 HB3 0.03 0.02 -0.08 -0.04 2.98 2.91 3kkkD1 TYR 229 HD2 0.04 0.06 -0.13 -0.04 7.15 7.08 3kkkD1 TYR 229 HE2 0.04 0.02 -0.04 -0.04 6.85 6.82 3kkkD1 LEU 230 H 0.16 0.51 0.14 -0.55 8.37 8.63 3kkkD1 LEU 230 HA 0.15 0.16 0.74 -0.75 4.35 4.64 3kkkD1 LEU 230 HB2 0.06 0.02 0.21 -0.04 1.64 1.88 3kkkD1 LEU 230 HB3 0.03 -0.02 0.13 -0.04 1.64 1.73 3kkkD1 LEU 230 HG 0.09 0.00 -0.08 -0.04 1.64 1.61 3kkkD1 LEU 230 HD13 -0.17 0.00 -0.08 -0.04 0.93 0.65 3kkkD1 LEU 230 HD23 0.28 0.02 -0.05 -0.04 0.89 1.10 3kkkD1 LEU 231 H 0.06 0.38 -0.23 -0.55 8.37 8.04 3kkkD1 LEU 231 HA -0.19 0.19 0.42 -0.75 4.35 4.01 3kkkD1 LEU 231 HB2 0.01 -0.05 -0.27 -0.04 1.64 1.29 3kkkD1 LEU 231 HB3 -0.03 -0.00 -0.00 -0.04 1.64 1.57 3kkkD1 LEU 231 HG -0.09 -0.02 0.03 -0.04 1.64 1.53 3kkkD1 LEU 231 HD13 -0.11 0.03 0.04 -0.04 0.93 0.85 3kkkD1 LEU 231 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76