============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 7 0.840 -1.417 -28.216 20.472 -99.200 -91.000 TYR 12 0.840 -3.664 -24.529 22.449 -99.200 -91.000 TRP 26 1.040 10.304 -13.054 8.236 -99.200 -91.000 TRP6 26 1.020 10.023 -11.438 9.928 -99.200 -91.000 PHE 28 1.000 1.629 -13.902 7.122 -99.200 -91.000 TYR 67 0.840 17.506 -16.713 10.492 -99.200 -91.000 PHE 72 1.000 9.011 -16.734 18.496 -99.200 -91.000 TYR 74 0.840 9.327 -5.712 17.457 -99.200 -91.000 TYR 87 0.840 1.953 -2.196 12.102 -99.200 -91.000 TYR 89 0.840 0.921 -9.495 4.974 -99.200 -91.000 TYR 98 0.840 4.129 -1.769 19.547 -99.200 -91.000 TYR 110 0.840 14.453 -16.863 21.352 -99.200 -91.000 PHE 142 1.000 6.543 -27.404 1.321 -99.200 -91.000 PHE 144 1.000 4.405 -31.879 -7.480 -99.200 -91.000 TYR 145 0.840 0.499 -32.216 1.042 -99.200 -91.000 TYR 150 0.840 7.076 -33.016 0.437 -99.200 -91.000 TYR 151 0.840 11.057 -39.464 2.530 -99.200 -91.000 HIS 162 0.900 8.068 -21.208 3.285 -99.200 -91.000 TYR 169 0.840 2.536 -35.243 18.407 -99.200 -91.000 HIS 177 0.900 0.176 -36.600 10.360 -99.200 -91.000 TRP 178 1.040 7.096 -33.558 12.302 -99.200 -91.000 TRP6 178 1.020 7.014 -33.468 14.671 -99.200 -91.000 TRP 184 1.040 3.812 -20.111 0.262 -99.200 -91.000 TRP6 184 1.020 4.943 -22.032 -0.493 -99.200 -91.000 TRP 188 1.040 0.931 -24.690 -1.093 -99.200 -91.000 TRP6 188 1.020 1.469 -25.856 0.881 -99.200 -91.000 TYR 193 0.840 -3.559 -26.054 8.465 -99.200 -91.000 PHE 212 1.000 9.052 -23.789 23.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kwzA1 ALA 1 HA -0.04 -0.04 0.19 -0.75 4.34 3.70 3kwzA1 ALA 1 HB3 -0.05 -0.02 -0.00 -0.04 1.41 1.30 3kwzA1 PRO 2 HA -0.04 0.05 0.59 -0.51 4.44 4.54 3kwzA1 PRO 2 HB2 -0.02 -0.00 -0.02 -0.04 2.28 2.19 3kwzA1 PRO 2 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 3kwzA1 PRO 2 HG2 -0.02 0.01 0.06 -0.04 2.03 2.03 3kwzA1 PRO 2 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 3kwzA1 PRO 2 HD2 -0.03 0.06 0.15 -0.04 3.68 3.82 3kwzA1 PRO 2 HD3 -0.03 0.14 0.12 -0.04 3.65 3.84 3kwzA1 ASP 3 H -0.01 0.10 0.16 -0.55 8.40 8.10 3kwzA1 ASP 3 HA 0.04 0.01 0.28 -0.75 4.63 4.21 3kwzA1 ASP 3 HB2 -0.00 -0.06 -0.05 -0.04 2.71 2.56 3kwzA1 ASP 3 HB3 -0.01 0.08 0.18 -0.04 2.70 2.92 3kwzA1 SER 4 H -0.09 0.33 -0.06 -0.55 8.46 8.10 3kwzA1 SER 4 HA -0.31 0.09 0.70 -0.75 4.49 4.21 3kwzA1 SER 4 HB2 -0.18 0.02 0.21 -0.04 3.95 3.95 3kwzA1 SER 4 HB3 -0.11 -0.03 -0.30 -0.04 3.93 3.45 3kwzA1 VAL 5 H -0.80 0.35 0.32 -0.55 8.24 7.57 3kwzA1 VAL 5 HA -0.35 0.17 0.39 -0.75 4.13 3.58 3kwzA1 VAL 5 HB -0.41 0.12 -0.00 -0.04 2.12 1.79 3kwzA1 VAL 5 HG13 -0.62 -0.02 -0.12 -0.04 0.97 0.17 3kwzA1 VAL 5 HG23 -0.84 0.01 -0.10 -0.04 0.95 -0.02 3kwzA1 ASP 6 H -0.32 0.28 0.05 -0.55 8.40 7.87 3kwzA1 ASP 6 HA -0.14 0.16 0.89 -0.75 4.63 4.78 3kwzA1 ASP 6 HB2 -0.11 0.08 -0.06 -0.04 2.71 2.58 3kwzA1 ASP 6 HB3 -0.12 0.04 0.16 -0.04 2.70 2.74 3kwzA1 TYR 7 H -0.05 0.73 0.24 -0.55 8.29 8.66 3kwzA1 TYR 7 HA -0.18 0.10 0.43 -0.75 4.56 4.15 3kwzA1 TYR 7 HB2 -0.04 0.14 0.15 -0.04 3.06 3.27 3kwzA1 TYR 7 HB3 -0.08 -0.05 0.05 -0.04 2.98 2.86 3kwzA1 TYR 7 HD2 -0.62 -0.03 -0.15 -0.04 7.15 6.31 3kwzA1 TYR 7 HE2 -0.31 0.09 -0.12 -0.04 6.85 6.47 3kwzA1 ARG 8 H 0.02 0.10 -0.28 -0.55 8.46 7.76 3kwzA1 ARG 8 HA 0.10 0.07 0.49 -0.75 4.34 4.25 3kwzA1 ARG 8 HB2 -0.07 -0.02 0.00 -0.04 1.90 1.77 3kwzA1 ARG 8 HB3 -0.01 0.08 -0.00 -0.04 1.80 1.82 3kwzA1 ARG 8 HG2 0.08 0.07 -0.04 -0.04 1.67 1.74 3kwzA1 ARG 8 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.55 3kwzA1 ARG 8 HD2 -0.41 0.06 -0.06 -0.04 3.22 2.76 3kwzA1 ARG 8 HD3 -0.84 -0.00 -0.10 -0.04 3.22 2.24 3kwzA1 LYS 9 H -0.03 0.21 -0.16 -0.55 8.42 7.88 3kwzA1 LYS 9 HA 0.01 0.11 0.56 -0.75 4.32 4.24 3kwzA1 LYS 9 HB2 -0.06 0.15 0.12 -0.04 1.87 2.03 3kwzA1 LYS 9 HB3 -0.03 0.02 0.08 -0.04 1.79 1.82 3kwzA1 LYS 9 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 3kwzA1 LYS 9 HG3 -0.05 -0.10 0.02 -0.04 1.46 1.29 3kwzA1 LYS 9 HD2 -0.07 0.01 0.04 -0.04 1.69 1.62 3kwzA1 LYS 9 HD3 -0.04 0.03 0.02 -0.04 1.68 1.64 3kwzA1 LYS 9 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 3kwzA1 LYS 9 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.89 3kwzA1 LYS 10 H 0.05 0.16 -0.47 -0.55 8.42 7.60 3kwzA1 LYS 10 HA 0.08 0.17 0.66 -0.75 4.32 4.48 3kwzA1 LYS 10 HB2 0.05 -0.01 0.08 -0.04 1.87 1.94 3kwzA1 LYS 10 HB3 0.18 0.05 0.13 -0.04 1.79 2.11 3kwzA1 LYS 10 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.37 3kwzA1 LYS 10 HG3 -0.10 -0.05 -0.12 -0.04 1.46 1.15 3kwzA1 LYS 10 HD2 -0.35 -0.07 -0.08 -0.04 1.69 1.16 3kwzA1 LYS 10 HD3 -0.47 -0.03 -0.07 -0.04 1.68 1.07 3kwzA1 LYS 10 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.78 3kwzA1 LYS 10 HE3 -0.12 0.05 -0.02 -0.04 2.99 2.85 3kwzA1 GLY 11 H 0.14 0.23 -0.30 -0.55 8.43 7.95 3kwzA1 GLY 11 HA2 0.11 0.02 0.27 -0.51 4.01 3.90 3kwzA1 GLY 11 HA3 0.12 0.14 0.42 -0.51 4.01 4.17 3kwzA1 TYR 12 H 0.41 0.33 -0.12 -0.55 8.29 8.37 3kwzA1 TYR 12 HA 0.03 0.18 0.57 -0.75 4.56 4.60 3kwzA1 TYR 12 HB2 0.14 -0.02 0.03 -0.04 3.06 3.17 3kwzA1 TYR 12 HB3 -0.04 -0.07 0.12 -0.04 2.98 2.95 3kwzA1 TYR 12 HD2 -0.07 -0.04 -0.14 -0.04 7.15 6.86 3kwzA1 TYR 12 HE2 -0.03 0.09 0.01 -0.04 6.85 6.89 3kwzA1 VAL 13 H 0.17 0.16 -0.29 -0.55 8.24 7.73 3kwzA1 VAL 13 HA 0.13 0.14 0.87 -0.75 4.13 4.52 3kwzA1 VAL 13 HB 0.15 -0.03 -0.02 -0.04 2.12 2.19 3kwzA1 VAL 13 HG13 0.22 0.07 -0.13 -0.04 0.97 1.09 3kwzA1 VAL 13 HG23 0.19 0.00 -0.35 -0.04 0.95 0.75 3kwzA1 THR 14 H 0.09 0.09 0.04 -0.55 8.28 7.95 3kwzA1 THR 14 HA 0.07 0.16 0.53 -0.75 4.39 4.39 3kwzA1 THR 14 HB 0.05 -0.00 0.11 -0.04 4.32 4.43 3kwzA1 THR 14 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.04 3kwzA1 PRO 15 HA 0.09 0.05 0.56 -0.51 4.44 4.63 3kwzA1 PRO 15 HB2 0.04 -0.00 -0.02 -0.04 2.28 2.26 3kwzA1 PRO 15 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 3kwzA1 PRO 15 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 3kwzA1 PRO 15 HG3 0.06 0.08 0.07 -0.04 2.03 2.19 3kwzA1 PRO 15 HD2 0.05 0.02 0.16 -0.04 3.68 3.87 3kwzA1 PRO 15 HD3 0.05 0.15 0.16 -0.04 3.65 3.97 3kwzA1 VAL 16 H 0.07 0.12 0.14 -0.55 8.24 8.02 3kwzA1 VAL 16 HA -0.08 0.08 0.57 -0.75 4.13 3.95 3kwzA1 VAL 16 HB 0.00 -0.07 0.05 -0.04 2.12 2.06 3kwzA1 VAL 16 HG13 -0.09 0.04 -0.23 -0.04 0.97 0.65 3kwzA1 VAL 16 HG23 -0.18 0.05 0.11 -0.04 0.95 0.89 3kwzA1 LYS 17 H -0.17 0.19 0.20 -0.55 8.42 8.08 3kwzA1 LYS 17 HA -0.10 0.22 0.87 -0.75 4.32 4.55 3kwzA1 LYS 17 HB2 -0.62 -0.05 -0.03 -0.04 1.87 1.12 3kwzA1 LYS 17 HB3 -0.23 -0.04 0.04 -0.04 1.79 1.52 3kwzA1 LYS 17 HG2 -0.01 0.13 -0.07 -0.04 1.46 1.48 3kwzA1 LYS 17 HG3 0.16 -0.05 -0.03 -0.04 1.46 1.50 3kwzA1 LYS 17 HD2 0.03 -0.07 -0.06 -0.04 1.69 1.55 3kwzA1 LYS 17 HD3 0.00 0.16 -0.51 -0.04 1.68 1.29 3kwzA1 LYS 17 HE2 0.06 -0.08 -0.02 -0.04 2.99 2.91 3kwzA1 LYS 17 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.91 3kwzA1 ASN 18 H -0.20 0.27 0.08 -0.55 8.53 8.13 3kwzA1 ASN 18 HA -0.16 0.15 0.67 -0.75 4.76 4.66 3kwzA1 ASN 18 HB2 -0.02 -0.05 -0.13 -0.04 2.88 2.64 3kwzA1 ASN 18 HB3 -0.01 0.05 0.08 -0.04 2.79 2.88 3kwzA1 ASN 18 HD21 0.03 0.09 -0.09 -0.04 7.03 7.02 3kwzA1 ASN 18 HD22 0.03 -0.05 -0.08 -0.04 7.74 7.60 3kwzA1 GLN 19 H -0.26 0.71 0.23 -0.55 8.47 8.60 3kwzA1 GLN 19 HA -0.07 -0.01 0.45 -0.75 4.36 3.98 3kwzA1 GLN 19 HB2 0.21 -0.11 0.09 -0.04 2.15 2.30 3kwzA1 GLN 19 HB3 -0.28 -0.06 0.08 -0.04 2.02 1.72 3kwzA1 GLN 19 HG2 0.13 0.08 0.19 -0.04 2.40 2.76 3kwzA1 GLN 19 HG3 0.13 0.25 -0.15 -0.04 2.39 2.58 3kwzA1 GLN 19 HE21 0.38 -0.12 0.03 -0.04 6.97 7.22 3kwzA1 GLN 19 HE22 0.20 0.26 -0.04 -0.04 7.69 8.07 3kwzA1 GLY 20 H 0.04 0.01 -0.34 -0.55 8.43 7.59 3kwzA1 GLY 20 HA2 0.04 0.04 0.26 -0.51 4.01 3.84 3kwzA1 GLY 20 HA3 0.10 0.08 0.54 -0.51 4.01 4.21 3kwzA1 GLN 21 H 0.03 0.16 0.21 -0.55 8.47 8.33 3kwzA1 GLN 21 HA -0.01 0.15 0.63 -0.75 4.36 4.37 3kwzA1 GLN 21 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 3kwzA1 GLN 21 HB3 -0.01 0.01 0.18 -0.04 2.02 2.16 3kwzA1 GLN 21 HG2 -0.01 -0.07 0.04 -0.04 2.40 2.33 3kwzA1 GLN 21 HG3 -0.01 0.02 0.05 -0.04 2.39 2.41 3kwzA1 GLN 21 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.88 3kwzA1 GLN 21 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3kwzA1 CYS 22 H 0.10 0.23 -0.31 -0.55 8.50 7.98 3kwzA1 CYS 22 HA 0.07 0.08 0.44 -0.75 4.58 4.41 3kwzA1 CYS 22 HB2 0.06 0.35 0.03 -0.04 2.97 3.37 3kwzA1 CYS 22 HB3 0.20 0.18 0.14 -0.04 2.97 3.46 3kwzA1 GLY 23 H 0.10 0.41 0.32 -0.55 8.43 8.71 3kwzA1 GLY 23 HA2 0.15 0.06 0.50 -0.51 4.01 4.21 3kwzA1 GLY 23 HA3 0.14 0.21 0.38 -0.51 4.01 4.23 3kwzA1 SER 24 H 0.13 0.53 -0.35 -0.55 8.46 8.23 3kwzA1 SER 24 HA -0.37 0.21 0.64 -0.75 4.49 4.23 3kwzA1 SER 24 HB2 -0.41 -0.11 0.08 -0.04 3.95 3.47 3kwzA1 SER 24 HB3 -0.03 0.04 -0.16 -0.04 3.93 3.74 3kwzA1 CYS 25 H 0.08 0.25 -0.20 -0.55 8.50 8.09 3kwzA1 CYS 25 HA -0.01 0.08 0.42 -0.75 4.58 4.31 3kwzA1 CYS 25 HB2 -0.43 0.36 0.18 -0.04 2.97 3.05 3kwzA1 CYS 25 HB3 0.03 0.08 0.15 -0.04 2.97 3.19 3kwzA1 TRP 26 H 0.07 0.18 -0.36 -0.55 7.97 7.31 3kwzA1 TRP 26 HA -0.15 0.07 0.33 -0.75 4.62 4.11 3kwzA1 TRP 26 HB2 -0.17 -0.08 -0.45 -0.04 3.23 2.50 3kwzA1 TRP 26 HB3 -0.17 0.18 -0.12 -0.04 3.23 3.08 3kwzA1 TRP 26 HD1 -0.09 0.05 -0.04 -0.04 7.22 7.09 3kwzA1 TRP 26 HE1 -0.07 0.53 -0.03 -0.04 10.20 10.59 3kwzA1 TRP 26 HE3 -0.20 -0.05 -0.51 -0.04 7.59 6.79 3kwzA1 TRP 26 HZ2 -0.10 0.05 -0.05 -0.04 7.44 7.30 3kwzA1 TRP 26 HZ3 -0.18 -0.03 -0.14 -0.04 7.13 6.74 3kwzA1 TRP 26 HH2 -0.17 0.26 -0.51 -0.04 7.19 6.73 3kwzA1 ALA 27 H -1.29 0.41 -0.32 -0.55 8.40 6.66 3kwzA1 ALA 27 HA -0.68 0.06 0.47 -0.75 4.34 3.43 3kwzA1 ALA 27 HB3 -1.45 0.04 0.09 -0.04 1.41 0.04 3kwzA1 PHE 28 H -0.34 0.37 -0.13 -0.55 8.34 7.68 3kwzA1 PHE 28 HA -0.23 0.05 0.44 -0.75 4.62 4.12 3kwzA1 PHE 28 HB2 -0.26 0.08 0.11 -0.04 3.15 3.04 3kwzA1 PHE 28 HB3 -0.21 0.05 -0.03 -0.04 3.06 2.83 3kwzA1 PHE 28 HD2 -0.27 0.07 -0.13 -0.04 7.28 6.90 3kwzA1 PHE 28 HE2 -0.41 0.02 -0.06 -0.04 7.38 6.88 3kwzA1 PHE 28 HZ -1.69 0.04 -0.10 -0.04 7.32 5.52 3kwzA1 SER 29 H -0.08 0.58 -0.13 -0.55 8.46 8.29 3kwzA1 SER 29 HA -0.02 0.07 0.19 -0.75 4.49 3.97 3kwzA1 SER 29 HB2 -0.08 0.05 -0.14 -0.04 3.95 3.74 3kwzA1 SER 29 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.89 3kwzA1 SER 30 H -0.09 0.49 -0.25 -0.55 8.46 8.06 3kwzA1 SER 30 HA 0.08 -0.01 0.37 -0.75 4.49 4.17 3kwzA1 SER 30 HB2 -0.13 0.05 0.13 -0.04 3.95 3.96 3kwzA1 SER 30 HB3 -0.20 -0.04 -0.03 -0.04 3.93 3.62 3kwzA1 VAL 31 H -0.11 0.60 -0.13 -0.55 8.24 8.04 3kwzA1 VAL 31 HA 0.03 0.01 0.42 -0.75 4.13 3.84 3kwzA1 VAL 31 HB -0.05 -0.10 -0.05 -0.04 2.12 1.88 3kwzA1 VAL 31 HG13 -0.16 0.00 -0.36 -0.04 0.97 0.41 3kwzA1 VAL 31 HG23 -0.14 0.04 -0.02 -0.04 0.95 0.79 3kwzA1 GLY 32 H 0.01 0.55 -0.28 -0.55 8.43 8.16 3kwzA1 GLY 32 HA2 0.05 -0.02 0.40 -0.51 4.01 3.92 3kwzA1 GLY 32 HA3 0.05 0.09 0.25 -0.51 4.01 3.89 3kwzA1 ALA 33 H 0.13 0.42 -0.09 -0.55 8.40 8.31 3kwzA1 ALA 33 HA 0.07 0.14 0.49 -0.75 4.34 4.29 3kwzA1 ALA 33 HB3 0.21 -0.01 0.10 -0.04 1.41 1.67 3kwzA1 LEU 34 H 0.17 0.49 -0.05 -0.55 8.37 8.43 3kwzA1 LEU 34 HA 0.03 0.03 0.51 -0.75 4.35 4.16 3kwzA1 LEU 34 HB2 0.09 0.05 0.16 -0.04 1.64 1.90 3kwzA1 LEU 34 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.59 3kwzA1 LEU 34 HG 0.28 0.01 0.02 -0.04 1.64 1.91 3kwzA1 LEU 34 HD13 0.18 -0.03 -0.20 -0.04 0.93 0.84 3kwzA1 LEU 34 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 3kwzA1 GLU 35 H 0.04 0.77 -0.02 -0.55 8.60 8.85 3kwzA1 GLU 35 HA 0.01 -0.04 0.49 -0.75 4.29 4.00 3kwzA1 GLU 35 HB2 0.04 0.11 0.23 -0.04 2.09 2.44 3kwzA1 GLU 35 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 3kwzA1 GLU 35 HG2 0.02 0.22 0.15 -0.04 2.34 2.69 3kwzA1 GLU 35 HG3 0.02 0.01 0.12 -0.04 2.34 2.45 3kwzA1 GLY 36 H 0.03 0.45 -0.11 -0.55 8.43 8.25 3kwzA1 GLY 36 HA2 0.02 0.09 0.58 -0.51 4.01 4.19 3kwzA1 GLY 36 HA3 0.05 0.06 0.40 -0.51 4.01 4.01 3kwzA1 GLN 37 H -0.01 0.45 -0.08 -0.55 8.47 8.28 3kwzA1 GLN 37 HA -0.06 0.08 0.62 -0.75 4.36 4.26 3kwzA1 GLN 37 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 3kwzA1 GLN 37 HB3 -0.02 -0.12 0.03 -0.04 2.02 1.88 3kwzA1 GLN 37 HG2 -0.01 0.15 0.06 -0.04 2.40 2.56 3kwzA1 GLN 37 HG3 0.01 0.13 0.01 -0.04 2.39 2.50 3kwzA1 GLN 37 HE21 -0.05 0.54 -0.14 -0.04 6.97 7.28 3kwzA1 GLN 37 HE22 -0.04 -0.06 -0.20 -0.04 7.69 7.35 3kwzA1 LEU 38 H -0.04 0.58 -0.05 -0.55 8.37 8.32 3kwzA1 LEU 38 HA -0.04 -0.06 0.58 -0.75 4.35 4.08 3kwzA1 LEU 38 HB2 -0.02 0.06 0.20 -0.04 1.64 1.85 3kwzA1 LEU 38 HB3 -0.04 0.14 0.25 -0.04 1.64 1.95 3kwzA1 LEU 38 HG -0.02 0.17 0.11 -0.04 1.64 1.85 3kwzA1 LEU 38 HD13 -0.01 -0.03 0.14 -0.04 0.93 1.00 3kwzA1 LEU 38 HD23 0.00 -0.04 0.04 -0.04 0.89 0.85 3kwzA1 LYS 39 H -0.16 0.49 -0.15 -0.55 8.42 8.05 3kwzA1 LYS 39 HA -0.16 -0.01 0.20 -0.75 4.32 3.60 3kwzA1 LYS 39 HB2 -0.19 -0.03 -0.09 -0.04 1.87 1.52 3kwzA1 LYS 39 HB3 -0.52 0.12 0.13 -0.04 1.79 1.48 3kwzA1 LYS 39 HG2 -0.36 -0.00 -0.47 -0.04 1.46 0.58 3kwzA1 LYS 39 HG3 -0.82 -0.00 -0.37 -0.04 1.46 0.22 3kwzA1 LYS 39 HD2 -0.14 -0.18 -0.37 -0.04 1.69 0.95 3kwzA1 LYS 39 HD3 -0.08 -0.02 -0.17 -0.04 1.68 1.37 3kwzA1 LYS 39 HE2 0.04 0.18 0.00 -0.04 2.99 3.18 3kwzA1 LYS 39 HE3 -0.04 -0.07 -0.06 -0.04 2.99 2.78 3kwzA1 LYS 40 H -0.35 0.49 -0.11 -0.55 8.42 7.89 3kwzA1 LYS 40 HA -0.17 0.03 0.46 -0.75 4.32 3.89 3kwzA1 LYS 40 HB2 -0.05 0.11 0.20 -0.04 1.87 2.09 3kwzA1 LYS 40 HB3 -0.07 0.02 0.27 -0.04 1.79 1.96 3kwzA1 LYS 40 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 3kwzA1 LYS 40 HG3 0.01 -0.07 -0.10 -0.04 1.46 1.26 3kwzA1 LYS 40 HD2 0.17 -0.07 0.07 -0.04 1.69 1.82 3kwzA1 LYS 40 HD3 0.25 0.12 0.06 -0.04 1.68 2.06 3kwzA1 LYS 40 HE2 0.04 -0.09 0.02 -0.04 2.99 2.93 3kwzA1 LYS 40 HE3 0.10 -0.09 -0.01 -0.04 2.99 2.95 3kwzA1 LYS 41 H -0.08 0.52 -0.15 -0.55 8.42 8.16 3kwzA1 LYS 41 HA -0.02 0.00 0.38 -0.75 4.32 3.92 3kwzA1 LYS 41 HB2 -0.02 0.00 0.13 -0.04 1.87 1.93 3kwzA1 LYS 41 HB3 -0.03 0.06 0.20 -0.04 1.79 1.97 3kwzA1 LYS 41 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.26 3kwzA1 LYS 41 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 3kwzA1 LYS 41 HD2 -0.01 -0.16 0.00 -0.04 1.69 1.48 3kwzA1 LYS 41 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 3kwzA1 LYS 41 HE2 -0.00 -0.06 -0.03 -0.04 2.99 2.86 3kwzA1 LYS 41 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 3kwzA1 THR 42 H -0.06 0.65 0.08 -0.55 8.28 8.40 3kwzA1 THR 42 HA -0.02 0.16 0.92 -0.75 4.39 4.70 3kwzA1 THR 42 HB -0.02 -0.06 0.15 -0.04 4.32 4.35 3kwzA1 THR 42 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.17 3kwzA1 GLY 43 H -0.07 0.45 -0.08 -0.55 8.43 8.19 3kwzA1 GLY 43 HA2 -0.05 0.09 0.39 -0.51 4.01 3.93 3kwzA1 GLY 43 HA3 -0.02 0.04 0.68 -0.51 4.01 4.20 3kwzA1 LYS 44 H -0.04 0.19 -0.29 -0.55 8.42 7.72 3kwzA1 LYS 44 HA -0.03 0.16 0.63 -0.75 4.32 4.32 3kwzA1 LYS 44 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.93 3kwzA1 LYS 44 HB3 -0.01 0.05 -0.12 -0.04 1.79 1.68 3kwzA1 LYS 44 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.31 3kwzA1 LYS 44 HG3 -0.01 -0.02 -0.25 -0.04 1.46 1.14 3kwzA1 LYS 44 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 3kwzA1 LYS 44 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.59 3kwzA1 LYS 44 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.86 3kwzA1 LYS 44 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 3kwzA1 LEU 45 H -0.01 0.20 0.15 -0.55 8.37 8.16 3kwzA1 LEU 45 HA -0.02 0.16 0.65 -0.75 4.35 4.38 3kwzA1 LEU 45 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.71 3kwzA1 LEU 45 HB3 -0.05 0.11 -0.01 -0.04 1.64 1.64 3kwzA1 LEU 45 HG -0.01 0.09 -0.05 -0.04 1.64 1.62 3kwzA1 LEU 45 HD13 0.02 -0.04 -0.32 -0.04 0.93 0.55 3kwzA1 LEU 45 HD23 0.02 -0.04 -0.36 -0.04 0.89 0.47 3kwzA1 LEU 46 H 0.01 0.30 0.18 -0.55 8.37 8.30 3kwzA1 LEU 46 HA 0.02 0.11 0.20 -0.75 4.35 3.93 3kwzA1 LEU 46 HB2 0.02 -0.07 0.16 -0.04 1.64 1.70 3kwzA1 LEU 46 HB3 0.02 0.12 0.22 -0.04 1.64 1.95 3kwzA1 LEU 46 HG 0.01 0.06 -0.19 -0.04 1.64 1.48 3kwzA1 LEU 46 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 3kwzA1 LEU 46 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 3kwzA1 ASN 47 H 0.03 0.13 0.12 -0.55 8.53 8.26 3kwzA1 ASN 47 HA 0.02 0.09 0.63 -0.75 4.76 4.74 3kwzA1 ASN 47 HB2 0.03 -0.10 0.15 -0.04 2.88 2.92 3kwzA1 ASN 47 HB3 0.03 0.08 0.07 -0.04 2.79 2.92 3kwzA1 ASN 47 HD21 0.04 0.06 0.04 -0.04 7.03 7.13 3kwzA1 ASN 47 HD22 0.03 -0.04 0.06 -0.04 7.74 7.76 3kwzA1 LEU 48 H 0.01 0.17 0.21 -0.55 8.37 8.21 3kwzA1 LEU 48 HA 0.02 0.11 0.82 -0.75 4.35 4.54 3kwzA1 LEU 48 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.62 3kwzA1 LEU 48 HB3 0.01 0.01 0.03 -0.04 1.64 1.66 3kwzA1 LEU 48 HG 0.02 0.12 -0.05 -0.04 1.64 1.69 3kwzA1 LEU 48 HD13 0.03 0.02 -0.14 -0.04 0.93 0.80 3kwzA1 LEU 48 HD23 0.03 0.03 -0.25 -0.04 0.89 0.66 3kwzA1 SER 49 H -0.01 0.57 0.03 -0.55 8.46 8.50 3kwzA1 SER 49 HA -0.08 0.15 0.57 -0.75 4.49 4.38 3kwzA1 SER 49 HB2 0.02 0.27 -0.54 -0.04 3.95 3.67 3kwzA1 SER 49 HB3 -0.05 -0.02 0.02 -0.04 3.93 3.84 3kwzA1 PRO 50 HA -0.48 0.10 0.60 -0.51 4.44 4.15 3kwzA1 PRO 50 HB2 -1.10 -0.01 -0.11 -0.04 2.28 1.02 3kwzA1 PRO 50 HB3 -1.29 0.05 -0.18 -0.04 2.02 0.56 3kwzA1 PRO 50 HG2 -0.47 -0.04 0.07 -0.04 2.03 1.56 3kwzA1 PRO 50 HG3 -0.95 0.08 0.02 -0.04 2.03 1.14 3kwzA1 PRO 50 HD2 -0.15 0.12 0.33 -0.04 3.68 3.93 3kwzA1 PRO 50 HD3 -0.27 0.29 0.13 -0.04 3.65 3.76 3kwzA1 GLN 51 H -0.15 0.25 -0.18 -0.55 8.47 7.84 3kwzA1 GLN 51 HA -0.11 -0.01 0.32 -0.75 4.36 3.81 3kwzA1 GLN 51 HB2 0.06 -0.09 -0.05 -0.04 2.15 2.03 3kwzA1 GLN 51 HB3 -0.24 0.19 -0.18 -0.04 2.02 1.75 3kwzA1 GLN 51 HG2 0.12 0.28 -0.02 -0.04 2.40 2.74 3kwzA1 GLN 51 HG3 0.02 -0.01 -0.13 -0.04 2.39 2.22 3kwzA1 GLN 51 HE21 -0.07 0.29 0.01 -0.04 6.97 7.16 3kwzA1 GLN 51 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 3kwzA1 ASN 52 H -0.56 0.15 -0.31 -0.55 8.53 7.27 3kwzA1 ASN 52 HA -0.74 0.03 0.43 -0.75 4.76 3.72 3kwzA1 ASN 52 HB2 -0.38 0.04 0.05 -0.04 2.88 2.55 3kwzA1 ASN 52 HB3 -0.15 0.21 0.08 -0.04 2.79 2.88 3kwzA1 ASN 52 HD21 0.34 0.06 -0.06 -0.04 7.03 7.33 3kwzA1 ASN 52 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.66 3kwzA1 LEU 53 H -0.25 0.27 -0.34 -0.55 8.37 7.50 3kwzA1 LEU 53 HA -0.19 0.03 0.44 -0.75 4.35 3.87 3kwzA1 LEU 53 HB2 -0.41 0.10 0.19 -0.04 1.64 1.48 3kwzA1 LEU 53 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 3kwzA1 LEU 53 HG -0.11 0.13 0.03 -0.04 1.64 1.65 3kwzA1 LEU 53 HD13 -0.12 0.00 -0.01 -0.04 0.93 0.76 3kwzA1 LEU 53 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 3kwzA1 VAL 54 H -0.28 0.58 0.03 -0.55 8.24 8.02 3kwzA1 VAL 54 HA 0.29 -0.03 0.31 -0.75 4.13 3.95 3kwzA1 VAL 54 HB -0.09 0.05 0.08 -0.04 2.12 2.12 3kwzA1 VAL 54 HG13 0.05 -0.04 -0.28 -0.04 0.97 0.65 3kwzA1 VAL 54 HG23 -0.29 0.04 -0.09 -0.04 0.95 0.57 3kwzA1 ASP 55 H -0.08 0.56 -0.23 -0.55 8.40 8.10 3kwzA1 ASP 55 HA 0.03 0.05 0.41 -0.75 4.63 4.36 3kwzA1 ASP 55 HB2 0.04 0.05 0.05 -0.04 2.71 2.81 3kwzA1 ASP 55 HB3 0.12 -0.00 -0.28 -0.04 2.70 2.49 3kwzA1 CYS 56 H -0.14 0.31 -0.21 -0.55 8.50 7.92 3kwzA1 CYS 56 HA -0.07 0.18 0.85 -0.75 4.58 4.78 3kwzA1 CYS 56 HB2 -0.50 0.11 0.04 -0.04 2.97 2.59 3kwzA1 CYS 56 HB3 -0.13 -0.04 0.07 -0.04 2.97 2.84 3kwzA1 VAL 57 H -0.21 0.59 0.08 -0.55 8.24 8.15 3kwzA1 VAL 57 HA -0.26 0.05 0.75 -0.75 4.13 3.90 3kwzA1 VAL 57 HB -0.00 0.09 0.14 -0.04 2.12 2.31 3kwzA1 VAL 57 HG13 -0.15 -0.05 -0.19 -0.04 0.97 0.53 3kwzA1 VAL 57 HG23 -0.20 -0.00 0.06 -0.04 0.95 0.76 3kwzA1 SER 58 H -0.07 0.27 0.10 -0.55 8.46 8.21 3kwzA1 SER 58 HA -0.06 0.18 0.20 -0.75 4.49 4.05 3kwzA1 SER 58 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 3kwzA1 SER 58 HB3 -0.02 0.08 0.05 -0.04 3.93 3.99 3kwzA1 GLU 59 H -0.08 -0.03 -0.22 -0.55 8.60 7.72 3kwzA1 GLU 59 HA -0.07 0.12 0.49 -0.75 4.29 4.07 3kwzA1 GLU 59 HB2 -0.09 -0.08 -0.01 -0.04 2.09 1.86 3kwzA1 GLU 59 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.92 3kwzA1 GLU 59 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.27 3kwzA1 GLU 59 HG3 -0.03 0.07 -0.00 -0.04 2.34 2.33 3kwzA1 ASN 60 H -0.25 0.27 -0.32 -0.55 8.53 7.69 3kwzA1 ASN 60 HA -0.39 0.11 0.83 -0.75 4.76 4.56 3kwzA1 ASN 60 HB2 -0.80 0.17 0.06 -0.04 2.88 2.26 3kwzA1 ASN 60 HB3 -1.19 0.05 0.22 -0.04 2.79 1.83 3kwzA1 ASN 60 HD21 -0.74 0.21 0.03 -0.04 7.03 6.48 3kwzA1 ASN 60 HD22 -1.97 0.08 -0.09 -0.04 7.74 5.72 3kwzA1 ASP 61 H -0.39 0.59 0.21 -0.55 8.40 8.27 3kwzA1 ASP 61 HA -0.08 0.22 0.62 -0.75 4.63 4.63 3kwzA1 ASP 61 HB2 -0.15 -0.01 -0.11 -0.04 2.71 2.40 3kwzA1 ASP 61 HB3 -0.10 0.00 -0.24 -0.04 2.70 2.32 3kwzA1 GLY 62 H 0.03 0.20 -0.28 -0.55 8.43 7.83 3kwzA1 GLY 62 HA2 0.31 0.13 0.34 -0.51 4.01 4.29 3kwzA1 GLY 62 HA3 0.12 0.00 0.39 -0.51 4.01 4.00 3kwzA1 CYS 63 H 0.10 0.18 0.20 -0.55 8.50 8.43 3kwzA1 CYS 63 HA 0.17 0.03 0.40 -0.75 4.58 4.42 3kwzA1 CYS 63 HB2 0.05 0.10 0.13 -0.04 2.97 3.21 3kwzA1 CYS 63 HB3 0.07 -0.05 0.22 -0.04 2.97 3.17 3kwzA1 GLY 64 H 0.08 0.71 -0.12 -0.55 8.43 8.55 3kwzA1 GLY 64 HA2 0.04 0.10 0.81 -0.51 4.01 4.44 3kwzA1 GLY 64 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 3kwzA1 GLY 65 H 0.21 0.25 -0.38 -0.55 8.43 7.96 3kwzA1 GLY 65 HA2 0.18 0.04 0.33 -0.51 4.01 4.05 3kwzA1 GLY 65 HA3 -0.08 0.20 0.82 -0.51 4.01 4.44 3kwzA1 GLY 66 H -0.44 0.27 0.18 -0.55 8.43 7.89 3kwzA1 GLY 66 HA2 -0.86 0.11 0.50 -0.51 4.01 3.24 3kwzA1 GLY 66 HA3 -1.91 0.05 0.19 -0.51 4.01 1.84 3kwzA1 TYR 67 H -0.57 0.21 0.11 -0.55 8.29 7.49 3kwzA1 TYR 67 HA -0.16 0.20 0.82 -0.75 4.56 4.67 3kwzA1 TYR 67 HB2 -0.25 -0.03 0.05 -0.04 3.06 2.78 3kwzA1 TYR 67 HB3 -0.19 -0.08 0.01 -0.04 2.98 2.69 3kwzA1 TYR 67 HD2 -0.16 -0.00 -0.02 -0.04 7.15 6.93 3kwzA1 TYR 67 HE2 -0.10 0.06 -0.05 -0.04 6.85 6.73 3kwzA1 MET 68 H 0.00 0.25 0.11 -0.55 8.47 8.29 3kwzA1 MET 68 HA -0.21 0.13 0.47 -0.75 4.52 4.17 3kwzA1 MET 68 HB2 -0.11 0.04 0.06 -0.04 2.15 2.10 3kwzA1 MET 68 HB3 -0.45 0.06 -0.03 -0.04 2.03 1.57 3kwzA1 MET 68 HG2 -0.03 0.06 -0.03 -0.04 2.63 2.59 3kwzA1 MET 68 HG3 -0.02 0.13 0.05 -0.04 2.56 2.69 3kwzA1 MET 68 HE3 0.00 0.05 -0.16 -0.04 2.10 1.95 3kwzA1 THR 69 H -0.21 0.14 -0.12 -0.55 8.28 7.54 3kwzA1 THR 69 HA -0.59 0.10 0.31 -0.75 4.39 3.45 3kwzA1 THR 69 HB -0.59 0.07 -0.07 -0.04 4.32 3.68 3kwzA1 THR 69 HG23 -0.18 0.03 -0.09 -0.04 1.22 0.94 3kwzA1 ASN 70 H -0.17 0.10 -0.35 -0.55 8.53 7.56 3kwzA1 ASN 70 HA -0.07 0.08 0.42 -0.75 4.76 4.43 3kwzA1 ASN 70 HB2 -0.21 0.09 -0.02 -0.04 2.88 2.70 3kwzA1 ASN 70 HB3 -0.13 -0.01 -0.07 -0.04 2.79 2.53 3kwzA1 ASN 70 HD21 0.01 0.10 -0.06 -0.04 7.03 7.04 3kwzA1 ASN 70 HD22 -0.12 -0.03 -0.16 -0.04 7.74 7.38 3kwzA1 ALA 71 H -0.20 0.33 -0.30 -0.55 8.40 7.68 3kwzA1 ALA 71 HA 0.09 0.05 0.45 -0.75 4.34 4.18 3kwzA1 ALA 71 HB3 -0.01 0.05 0.06 -0.04 1.41 1.48 3kwzA1 PHE 72 H -0.38 0.47 -0.11 -0.55 8.34 7.76 3kwzA1 PHE 72 HA 0.04 0.07 0.35 -0.75 4.62 4.33 3kwzA1 PHE 72 HB2 -0.28 0.07 0.02 -0.04 3.15 2.92 3kwzA1 PHE 72 HB3 0.10 0.05 -0.10 -0.04 3.06 3.07 3kwzA1 PHE 72 HD2 -0.18 -0.04 -0.17 -0.04 7.28 6.85 3kwzA1 PHE 72 HE2 -0.02 0.07 -0.16 -0.04 7.38 7.24 3kwzA1 PHE 72 HZ 0.02 0.03 -0.07 -0.04 7.32 7.26 3kwzA1 GLN 73 H 0.06 0.52 -0.20 -0.55 8.47 8.31 3kwzA1 GLN 73 HA 0.18 0.00 0.35 -0.75 4.36 4.14 3kwzA1 GLN 73 HB2 0.07 0.00 0.11 -0.04 2.15 2.28 3kwzA1 GLN 73 HB3 0.10 0.00 -0.01 -0.04 2.02 2.06 3kwzA1 GLN 73 HG2 0.45 -0.04 -0.02 -0.04 2.40 2.74 3kwzA1 GLN 73 HG3 0.12 0.29 -0.01 -0.04 2.39 2.75 3kwzA1 GLN 73 HE21 0.06 0.01 -0.08 -0.04 6.97 6.91 3kwzA1 GLN 73 HE22 0.03 -0.04 -0.10 -0.04 7.69 7.53 3kwzA1 TYR 74 H 0.16 0.48 -0.28 -0.55 8.29 8.11 3kwzA1 TYR 74 HA -0.01 0.02 0.44 -0.75 4.56 4.25 3kwzA1 TYR 74 HB2 -0.02 -0.05 0.13 -0.04 3.06 3.08 3kwzA1 TYR 74 HB3 -0.00 0.09 0.21 -0.04 2.98 3.24 3kwzA1 TYR 74 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.05 3kwzA1 TYR 74 HE2 -0.08 -0.01 -0.07 -0.04 6.85 6.65 3kwzA1 VAL 75 H 0.11 0.49 -0.16 -0.55 8.24 8.13 3kwzA1 VAL 75 HA -0.36 0.15 0.13 -0.75 4.13 3.29 3kwzA1 VAL 75 HB 0.10 0.05 0.04 -0.04 2.12 2.28 3kwzA1 VAL 75 HG13 0.01 -0.02 -0.39 -0.04 0.97 0.52 3kwzA1 VAL 75 HG23 0.16 0.05 -0.07 -0.04 0.95 1.05 3kwzA1 GLN 76 H 0.02 0.44 -0.16 -0.55 8.47 8.22 3kwzA1 GLN 76 HA -0.03 0.25 0.64 -0.75 4.36 4.47 3kwzA1 GLN 76 HB2 0.05 -0.12 -0.00 -0.04 2.15 2.03 3kwzA1 GLN 76 HB3 0.04 0.06 0.14 -0.04 2.02 2.22 3kwzA1 GLN 76 HG2 -0.01 -0.00 -0.23 -0.04 2.40 2.11 3kwzA1 GLN 76 HG3 -0.00 0.12 0.04 -0.04 2.39 2.51 3kwzA1 GLN 76 HE21 -0.03 0.00 -0.15 -0.04 6.97 6.76 3kwzA1 GLN 76 HE22 -0.01 0.03 -0.12 -0.04 7.69 7.55 3kwzA1 LYS 77 H -0.07 0.53 -0.03 -0.55 8.42 8.30 3kwzA1 LYS 77 HA -0.05 0.00 0.37 -0.75 4.32 3.89 3kwzA1 LYS 77 HB2 -0.02 0.00 0.15 -0.04 1.87 1.97 3kwzA1 LYS 77 HB3 -0.08 0.00 0.14 -0.04 1.79 1.81 3kwzA1 LYS 77 HG2 -0.02 -0.00 0.08 -0.04 1.46 1.48 3kwzA1 LYS 77 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 3kwzA1 LYS 77 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.59 3kwzA1 LYS 77 HD3 -0.04 0.06 -0.20 -0.04 1.68 1.46 3kwzA1 LYS 77 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3kwzA1 LYS 77 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 3kwzA1 ASN 78 H -0.35 0.60 -0.10 -0.55 8.53 8.14 3kwzA1 ASN 78 HA -0.21 0.09 0.56 -0.75 4.76 4.45 3kwzA1 ASN 78 HB2 -0.92 -0.03 0.09 -0.04 2.88 1.98 3kwzA1 ASN 78 HB3 -0.81 0.11 0.08 -0.04 2.79 2.13 3kwzA1 ASN 78 HD21 -2.57 -0.14 -0.12 -0.04 7.03 4.17 3kwzA1 ASN 78 HD22 -0.97 0.44 -0.04 -0.04 7.74 7.14 3kwzA1 ARG 79 H -0.14 0.28 -0.46 -0.55 8.46 7.59 3kwzA1 ARG 79 HA -0.05 0.00 0.36 -0.75 4.34 3.90 3kwzA1 ARG 79 HB2 -0.00 0.00 0.19 -0.04 1.90 2.05 3kwzA1 ARG 79 HB3 -0.00 0.00 0.22 -0.04 1.80 1.97 3kwzA1 ARG 79 HG2 -0.03 0.00 0.02 -0.04 1.67 1.62 3kwzA1 ARG 79 HG3 -0.04 0.07 -0.34 -0.04 1.67 1.31 3kwzA1 ARG 79 HD2 0.00 -0.05 0.02 -0.04 3.22 3.15 3kwzA1 ARG 79 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3kwzA1 GLY 80 H -0.19 0.33 -0.11 -0.55 8.43 7.91 3kwzA1 GLY 80 HA2 0.02 0.18 0.45 -0.51 4.01 4.14 3kwzA1 GLY 80 HA3 0.10 0.10 0.52 -0.51 4.01 4.21 3kwzA1 ILE 81 H 0.09 0.48 0.31 -0.55 8.25 8.58 3kwzA1 ILE 81 HA 0.16 0.07 0.54 -0.75 4.18 4.19 3kwzA1 ILE 81 HB 0.08 0.02 -0.06 -0.04 1.89 1.88 3kwzA1 ILE 81 HG12 0.08 0.17 -0.00 -0.04 1.49 1.69 3kwzA1 ILE 81 HG13 0.11 -0.04 0.04 -0.04 1.21 1.28 3kwzA1 ILE 81 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 3kwzA1 ILE 81 HD13 0.02 0.01 -0.11 -0.04 0.88 0.77 3kwzA1 ASP 82 H 0.33 0.08 0.04 -0.55 8.40 8.31 3kwzA1 ASP 82 HA 0.14 0.22 0.43 -0.75 4.63 4.67 3kwzA1 ASP 82 HB2 0.26 -0.09 -0.00 -0.04 2.71 2.84 3kwzA1 ASP 82 HB3 0.16 0.10 -0.03 -0.04 2.70 2.89 3kwzA1 SER 83 H 0.07 0.49 0.21 -0.55 8.46 8.69 3kwzA1 SER 83 HA 0.04 0.14 0.66 -0.75 4.49 4.58 3kwzA1 SER 83 HB2 0.04 0.06 0.16 -0.04 3.95 4.16 3kwzA1 SER 83 HB3 0.04 0.17 0.12 -0.04 3.93 4.21 3kwzA1 GLU 84 H 0.03 0.60 -0.15 -0.55 8.60 8.54 3kwzA1 GLU 84 HA 0.05 0.09 0.26 -0.75 4.29 3.93 3kwzA1 GLU 84 HB2 0.02 0.16 -0.23 -0.04 2.09 2.00 3kwzA1 GLU 84 HB3 0.04 -0.00 -0.02 -0.04 1.99 1.97 3kwzA1 GLU 84 HG2 0.05 0.02 -0.05 -0.04 2.34 2.33 3kwzA1 GLU 84 HG3 0.06 0.04 -0.28 -0.04 2.34 2.12 3kwzA1 ASP 85 H 0.04 0.14 -0.15 -0.55 8.40 7.88 3kwzA1 ASP 85 HA 0.05 0.11 0.41 -0.75 4.63 4.45 3kwzA1 ASP 85 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 3kwzA1 ASP 85 HB3 0.03 0.07 0.01 -0.04 2.70 2.77 3kwzA1 ALA 86 H 0.06 0.02 -0.44 -0.55 8.40 7.50 3kwzA1 ALA 86 HA 0.03 0.13 0.51 -0.75 4.34 4.25 3kwzA1 ALA 86 HB3 0.04 -0.01 0.10 -0.04 1.41 1.51 3kwzA1 TYR 87 H 0.15 0.22 -0.60 -0.55 8.29 7.50 3kwzA1 TYR 87 HA 0.01 0.16 0.57 -0.75 4.56 4.55 3kwzA1 TYR 87 HB2 0.02 0.02 -0.35 -0.04 3.06 2.71 3kwzA1 TYR 87 HB3 0.04 -0.10 0.03 -0.04 2.98 2.90 3kwzA1 TYR 87 HD2 0.06 0.06 -0.19 -0.04 7.15 7.04 3kwzA1 TYR 87 HE2 0.07 -0.03 -0.22 -0.04 6.85 6.63 3kwzA1 PRO 88 HA 0.12 0.05 0.45 -0.51 4.44 4.55 3kwzA1 PRO 88 HB2 0.08 0.05 -0.07 -0.04 2.28 2.30 3kwzA1 PRO 88 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 3kwzA1 PRO 88 HG2 0.06 -0.01 -0.04 -0.04 2.03 2.01 3kwzA1 PRO 88 HG3 0.05 0.07 -0.01 -0.04 2.03 2.10 3kwzA1 PRO 88 HD2 0.09 0.08 0.01 -0.04 3.68 3.82 3kwzA1 PRO 88 HD3 0.08 0.25 -0.26 -0.04 3.65 3.68 3kwzA1 TYR 89 H 0.20 0.13 0.16 -0.55 8.29 8.23 3kwzA1 TYR 89 HA -0.01 -0.05 0.53 -0.75 4.56 4.28 3kwzA1 TYR 89 HB2 0.03 -0.02 0.15 -0.04 3.06 3.18 3kwzA1 TYR 89 HB3 0.07 0.08 0.15 -0.04 2.98 3.24 3kwzA1 TYR 89 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.04 3kwzA1 TYR 89 HE2 -0.01 0.07 -0.08 -0.04 6.85 6.80 3kwzA1 VAL 90 H -0.37 0.05 0.24 -0.55 8.24 7.60 3kwzA1 VAL 90 HA -0.14 0.24 0.83 -0.75 4.13 4.31 3kwzA1 VAL 90 HB -0.08 0.02 0.10 -0.04 2.12 2.11 3kwzA1 VAL 90 HG13 -0.00 0.07 -0.19 -0.04 0.97 0.81 3kwzA1 VAL 90 HG23 -0.09 -0.04 -0.02 -0.04 0.95 0.76 3kwzA1 GLY 91 H -1.31 -0.04 0.08 -0.55 8.43 6.61 3kwzA1 GLY 91 HA2 -0.46 0.02 0.33 -0.51 4.01 3.39 3kwzA1 GLY 91 HA3 -0.23 0.13 0.51 -0.51 4.01 3.91 3kwzA1 GLN 92 H -0.19 0.22 -0.19 -0.55 8.47 7.76 3kwzA1 GLN 92 HA -0.03 0.04 0.40 -0.75 4.36 4.01 3kwzA1 GLN 92 HB2 -0.02 0.01 0.08 -0.04 2.15 2.18 3kwzA1 GLN 92 HB3 -0.04 0.11 -0.02 -0.04 2.02 2.03 3kwzA1 GLN 92 HG2 -0.07 -0.01 -0.22 -0.04 2.40 2.06 3kwzA1 GLN 92 HG3 -0.03 0.05 -0.34 -0.04 2.39 2.02 3kwzA1 GLN 92 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 3kwzA1 GLN 92 HE22 -0.02 -0.01 -0.10 -0.04 7.69 7.51 3kwzA1 GLU 93 H 0.00 0.11 0.10 -0.55 8.60 8.27 3kwzA1 GLU 93 HA 0.01 0.03 0.43 -0.75 4.29 4.00 3kwzA1 GLU 93 HB2 0.04 -0.19 0.07 -0.04 2.09 1.97 3kwzA1 GLU 93 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 3kwzA1 GLU 93 HG2 0.02 0.21 -0.13 -0.04 2.34 2.40 3kwzA1 GLU 93 HG3 0.04 0.03 -0.13 -0.04 2.34 2.23 3kwzA1 GLU 94 H 0.03 0.19 0.16 -0.55 8.60 8.43 3kwzA1 GLU 94 HA 0.02 0.14 0.73 -0.75 4.29 4.42 3kwzA1 GLU 94 HB2 0.07 0.02 -0.01 -0.04 2.09 2.13 3kwzA1 GLU 94 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 3kwzA1 GLU 94 HG2 0.00 0.07 -0.18 -0.04 2.34 2.19 3kwzA1 GLU 94 HG3 -0.00 0.05 -0.46 -0.04 2.34 1.89 3kwzA1 SER 95 H 0.03 0.09 0.11 -0.55 8.46 8.13 3kwzA1 SER 95 HA 0.04 0.10 0.54 -0.75 4.49 4.41 3kwzA1 SER 95 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 3kwzA1 SER 95 HB3 0.02 0.07 -0.07 -0.04 3.93 3.91 3kwzA1 CYS 96 H 0.06 0.13 0.17 -0.55 8.50 8.31 3kwzA1 CYS 96 HA 0.18 0.00 0.52 -0.75 4.58 4.53 3kwzA1 CYS 96 HB2 0.07 0.23 0.07 -0.04 2.97 3.29 3kwzA1 CYS 96 HB3 0.09 -0.01 0.17 -0.04 2.97 3.17 3kwzA1 MET 97 H 0.31 0.12 0.05 -0.55 8.47 8.40 3kwzA1 MET 97 HA -0.00 0.23 0.76 -0.75 4.52 4.76 3kwzA1 MET 97 HB2 -0.48 -0.02 0.03 -0.04 2.15 1.64 3kwzA1 MET 97 HB3 -0.27 0.01 0.12 -0.04 2.03 1.84 3kwzA1 MET 97 HG2 -0.07 -0.00 -0.13 -0.04 2.63 2.40 3kwzA1 MET 97 HG3 -0.01 0.01 -0.68 -0.04 2.56 1.84 3kwzA1 MET 97 HE3 0.09 -0.05 -0.03 -0.04 2.10 2.07 3kwzA1 TYR 98 H 0.32 0.08 -0.19 -0.55 8.29 7.95 3kwzA1 TYR 98 HA 0.27 -0.01 0.42 -0.75 4.56 4.49 3kwzA1 TYR 98 HB2 0.28 -0.04 0.04 -0.04 3.06 3.30 3kwzA1 TYR 98 HB3 0.17 0.04 0.03 -0.04 2.98 3.18 3kwzA1 TYR 98 HD2 0.14 -0.06 -0.15 -0.04 7.15 7.03 3kwzA1 TYR 98 HE2 0.05 -0.05 -0.31 -0.04 6.85 6.50 3kwzA1 ASN 99 H -0.45 0.16 0.15 -0.55 8.53 7.84 3kwzA1 ASN 99 HA -0.27 0.24 0.69 -0.75 4.76 4.66 3kwzA1 ASN 99 HB2 -0.16 0.16 -0.03 -0.04 2.88 2.81 3kwzA1 ASN 99 HB3 -0.19 -0.05 0.16 -0.04 2.79 2.67 3kwzA1 ASN 99 HD21 -0.07 0.01 0.00 -0.04 7.03 6.94 3kwzA1 ASN 99 HD22 -0.09 0.07 0.01 -0.04 7.74 7.69 3kwzA1 PRO 100 HA -0.19 0.07 0.41 -0.51 4.44 4.22 3kwzA1 PRO 100 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 3kwzA1 PRO 100 HB3 0.12 0.11 0.07 -0.04 2.02 2.28 3kwzA1 PRO 100 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 3kwzA1 PRO 100 HG3 0.04 0.09 0.04 -0.04 2.03 2.15 3kwzA1 PRO 100 HD2 -0.11 0.12 0.19 -0.04 3.68 3.83 3kwzA1 PRO 100 HD3 -0.05 0.18 0.01 -0.04 3.65 3.75 3kwzA1 THR 101 H -0.12 0.07 -0.40 -0.55 8.28 7.28 3kwzA1 THR 101 HA -0.03 0.18 0.55 -0.75 4.39 4.33 3kwzA1 THR 101 HB -0.03 0.04 0.11 -0.04 4.32 4.40 3kwzA1 THR 101 HG23 -0.04 -0.00 -0.01 -0.04 1.22 1.13 3kwzA1 GLY 102 H -0.12 0.29 -0.20 -0.55 8.43 7.86 3kwzA1 GLY 102 HA2 -0.01 0.17 0.71 -0.51 4.01 4.38 3kwzA1 GLY 102 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.77 3kwzA1 LYS 103 H -0.01 0.32 -0.48 -0.55 8.42 7.69 3kwzA1 LYS 103 HA 0.13 -0.03 0.21 -0.75 4.32 3.87 3kwzA1 LYS 103 HB2 0.11 -0.03 0.11 -0.04 1.87 2.01 3kwzA1 LYS 103 HB3 0.05 0.09 0.11 -0.04 1.79 2.00 3kwzA1 LYS 103 HG2 0.07 -0.05 -0.18 -0.04 1.46 1.27 3kwzA1 LYS 103 HG3 0.15 -0.15 0.09 -0.04 1.46 1.51 3kwzA1 LYS 103 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.61 3kwzA1 LYS 103 HD3 0.06 0.12 0.09 -0.04 1.68 1.91 3kwzA1 LYS 103 HE2 0.17 -0.11 0.04 -0.04 2.99 3.05 3kwzA1 LYS 103 HE3 0.06 0.01 0.06 -0.04 2.99 3.08 3kwzA1 ALA 104 H 0.08 0.47 0.43 -0.55 8.40 8.83 3kwzA1 ALA 104 HA 0.03 0.19 0.83 -0.75 4.34 4.64 3kwzA1 ALA 104 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.35 3kwzA1 ALA 105 H 0.06 0.24 0.32 -0.55 8.40 8.47 3kwzA1 ALA 105 HA 0.02 0.16 0.58 -0.75 4.34 4.35 3kwzA1 ALA 105 HB3 0.03 0.03 -0.07 -0.04 1.41 1.35 3kwzA1 LYS 106 H 0.02 0.27 0.17 -0.55 8.42 8.32 3kwzA1 LYS 106 HA 0.01 0.12 0.68 -0.75 4.32 4.38 3kwzA1 LYS 106 HB2 0.01 -0.01 -0.07 -0.04 1.87 1.76 3kwzA1 LYS 106 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 3kwzA1 LYS 106 HG2 0.03 0.06 -0.55 -0.04 1.46 0.95 3kwzA1 LYS 106 HG3 0.02 -0.00 -0.21 -0.04 1.46 1.22 3kwzA1 LYS 106 HD2 0.01 0.03 -0.15 -0.04 1.69 1.54 3kwzA1 LYS 106 HD3 0.02 0.06 -0.04 -0.04 1.68 1.68 3kwzA1 LYS 106 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 3kwzA1 LYS 106 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.84 3kwzA1 CYS 107 H -0.00 0.30 0.03 -0.55 8.50 8.28 3kwzA1 CYS 107 HA 0.00 0.29 0.79 -0.75 4.58 4.91 3kwzA1 CYS 107 HB2 0.05 0.04 -0.14 -0.04 2.97 2.88 3kwzA1 CYS 107 HB3 0.04 -0.11 -0.07 -0.04 2.97 2.80 3kwzA1 ARG 108 H -0.00 0.63 0.08 -0.55 8.46 8.61 3kwzA1 ARG 108 HA -0.01 0.20 0.91 -0.75 4.34 4.70 3kwzA1 ARG 108 HB2 -0.01 -0.02 -0.10 -0.04 1.90 1.74 3kwzA1 ARG 108 HB3 -0.02 0.01 0.16 -0.04 1.80 1.91 3kwzA1 ARG 108 HG2 -0.01 0.05 -0.08 -0.04 1.67 1.59 3kwzA1 ARG 108 HG3 -0.00 -0.08 -0.18 -0.04 1.67 1.37 3kwzA1 ARG 108 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 3kwzA1 ARG 108 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 3kwzA1 GLY 109 H 0.03 0.12 -0.13 -0.55 8.43 7.90 3kwzA1 GLY 109 HA2 0.04 -0.01 0.22 -0.51 4.01 3.75 3kwzA1 GLY 109 HA3 -0.09 0.26 0.94 -0.51 4.01 4.62 3kwzA1 TYR 110 H -0.48 0.31 0.22 -0.55 8.29 7.79 3kwzA1 TYR 110 HA -0.27 0.10 0.58 -0.75 4.56 4.21 3kwzA1 TYR 110 HB2 -0.23 0.14 0.04 -0.04 3.06 2.97 3kwzA1 TYR 110 HB3 -0.19 -0.01 -0.09 -0.04 2.98 2.65 3kwzA1 TYR 110 HD2 0.00 -0.01 -0.41 -0.04 7.15 6.70 3kwzA1 TYR 110 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 3kwzA1 ARG 111 H -0.54 0.59 0.32 -0.55 8.46 8.28 3kwzA1 ARG 111 HA -0.28 0.17 0.94 -0.75 4.34 4.42 3kwzA1 ARG 111 HB2 -1.20 -0.00 -0.05 -0.04 1.90 0.60 3kwzA1 ARG 111 HB3 -0.27 0.07 -0.06 -0.04 1.80 1.49 3kwzA1 ARG 111 HG2 -0.22 0.09 -0.17 -0.04 1.67 1.32 3kwzA1 ARG 111 HG3 -0.26 -0.01 -0.23 -0.04 1.67 1.12 3kwzA1 ARG 111 HD2 0.10 0.02 -0.09 -0.04 3.22 3.20 3kwzA1 ARG 111 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.10 3kwzA1 GLU 112 H -0.09 0.19 0.15 -0.55 8.60 8.30 3kwzA1 GLU 112 HA -0.01 0.25 0.99 -0.75 4.29 4.75 3kwzA1 GLU 112 HB2 0.08 -0.10 -0.06 -0.04 2.09 1.97 3kwzA1 GLU 112 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 3kwzA1 GLU 112 HG2 0.00 -0.07 -0.06 -0.04 2.34 2.17 3kwzA1 GLU 112 HG3 0.01 0.31 -0.06 -0.04 2.34 2.56 3kwzA1 ILE 113 H 0.03 0.63 0.23 -0.55 8.25 8.59 3kwzA1 ILE 113 HA 0.07 0.08 0.50 -0.75 4.18 4.08 3kwzA1 ILE 113 HB 0.04 -0.04 0.10 -0.04 1.89 1.94 3kwzA1 ILE 113 HG12 0.07 -0.06 -0.09 -0.04 1.49 1.37 3kwzA1 ILE 113 HG13 0.12 0.04 -0.16 -0.04 1.21 1.18 3kwzA1 ILE 113 HG23 0.03 0.00 -0.13 -0.04 0.93 0.80 3kwzA1 ILE 113 HD13 0.26 -0.00 -0.25 -0.04 0.88 0.85 3kwzA1 PRO 114 HA 0.01 0.05 0.50 -0.51 4.44 4.48 3kwzA1 PRO 114 HB2 0.02 -0.00 -0.03 -0.04 2.28 2.23 3kwzA1 PRO 114 HB3 0.02 0.06 0.11 -0.04 2.02 2.16 3kwzA1 PRO 114 HG2 0.03 -0.10 0.11 -0.04 2.03 2.04 3kwzA1 PRO 114 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 3kwzA1 PRO 114 HD2 0.05 0.02 0.20 -0.04 3.68 3.91 3kwzA1 PRO 114 HD3 0.04 0.21 0.19 -0.04 3.65 4.05 3kwzA1 GLU 115 H 0.00 0.09 0.18 -0.55 8.60 8.33 3kwzA1 GLU 115 HA 0.00 0.16 0.29 -0.75 4.29 3.99 3kwzA1 GLU 115 HB2 -0.00 0.03 0.20 -0.04 2.09 2.27 3kwzA1 GLU 115 HB3 0.00 -0.05 0.19 -0.04 1.99 2.09 3kwzA1 GLU 115 HG2 0.00 -0.07 -0.08 -0.04 2.34 2.15 3kwzA1 GLU 115 HG3 -0.01 0.31 0.20 -0.04 2.34 2.80 3kwzA1 GLY 116 H 0.01 0.63 0.03 -0.55 8.43 8.55 3kwzA1 GLY 116 HA2 0.03 -0.13 0.10 -0.51 4.01 3.49 3kwzA1 GLY 116 HA3 0.02 0.12 0.33 -0.51 4.01 3.98 3kwzA1 ASN 117 H 0.03 0.60 -0.28 -0.55 8.53 8.33 3kwzA1 ASN 117 HA 0.05 0.06 0.68 -0.75 4.76 4.79 3kwzA1 ASN 117 HB2 0.03 0.13 -0.09 -0.04 2.88 2.91 3kwzA1 ASN 117 HB3 0.04 0.14 0.15 -0.04 2.79 3.07 3kwzA1 ASN 117 HD21 0.03 0.03 -0.00 -0.04 7.03 7.05 3kwzA1 ASN 117 HD22 0.03 0.10 -0.01 -0.04 7.74 7.82 3kwzA1 GLU 118 H 0.10 0.30 0.20 -0.55 8.60 8.65 3kwzA1 GLU 118 HA 0.20 0.12 0.51 -0.75 4.29 4.36 3kwzA1 GLU 118 HB2 0.15 0.03 0.16 -0.04 2.09 2.39 3kwzA1 GLU 118 HB3 0.32 0.05 0.01 -0.04 1.99 2.34 3kwzA1 GLU 118 HG2 0.34 0.08 0.00 -0.04 2.34 2.72 3kwzA1 GLU 118 HG3 0.17 0.07 -0.00 -0.04 2.34 2.54 3kwzA1 LYS 119 H 0.08 0.10 -0.10 -0.55 8.42 7.95 3kwzA1 LYS 119 HA 0.04 0.15 0.53 -0.75 4.32 4.29 3kwzA1 LYS 119 HB2 0.04 -0.05 0.10 -0.04 1.87 1.92 3kwzA1 LYS 119 HB3 0.02 0.10 -0.04 -0.04 1.79 1.84 3kwzA1 LYS 119 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 3kwzA1 LYS 119 HG3 0.02 -0.02 0.04 -0.04 1.46 1.45 3kwzA1 LYS 119 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3kwzA1 LYS 119 HD3 -0.01 0.04 0.00 -0.04 1.68 1.68 3kwzA1 LYS 119 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 3kwzA1 LYS 119 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 3kwzA1 ALA 120 H 0.06 0.05 -0.25 -0.55 8.40 7.72 3kwzA1 ALA 120 HA 0.05 0.09 0.43 -0.75 4.34 4.17 3kwzA1 ALA 120 HB3 0.05 0.07 0.11 -0.04 1.41 1.59 3kwzA1 LEU 121 H 0.09 0.35 -0.18 -0.55 8.37 8.08 3kwzA1 LEU 121 HA 0.03 0.05 0.40 -0.75 4.35 4.08 3kwzA1 LEU 121 HB2 -0.06 0.03 0.07 -0.04 1.64 1.64 3kwzA1 LEU 121 HB3 0.08 0.04 0.12 -0.04 1.64 1.83 3kwzA1 LEU 121 HG -0.65 0.02 -0.16 -0.04 1.64 0.81 3kwzA1 LEU 121 HD13 -0.16 -0.00 0.00 -0.04 0.93 0.73 3kwzA1 LEU 121 HD23 -0.89 -0.02 -0.14 -0.04 0.89 -0.20 3kwzA1 LYS 122 H 0.22 0.39 -0.31 -0.55 8.42 8.17 3kwzA1 LYS 122 HA 0.24 0.03 0.42 -0.75 4.32 4.26 3kwzA1 LYS 122 HB2 -0.00 0.02 0.14 -0.04 1.87 1.99 3kwzA1 LYS 122 HB3 -0.06 0.10 0.14 -0.04 1.79 1.93 3kwzA1 LYS 122 HG2 -0.63 -0.00 -0.10 -0.04 1.46 0.68 3kwzA1 LYS 122 HG3 -1.27 -0.02 -0.00 -0.04 1.46 0.12 3kwzA1 LYS 122 HD2 -0.37 -0.04 -0.02 -0.04 1.69 1.21 3kwzA1 LYS 122 HD3 -0.19 0.00 -0.03 -0.04 1.68 1.42 3kwzA1 LYS 122 HE2 -0.18 0.00 -0.10 -0.04 2.99 2.67 3kwzA1 LYS 122 HE3 -0.36 0.07 -0.07 -0.04 2.99 2.59 3kwzA1 ARG 123 H 0.05 0.41 -0.16 -0.55 8.46 8.21 3kwzA1 ARG 123 HA 0.05 0.04 0.46 -0.75 4.34 4.13 3kwzA1 ARG 123 HB2 0.04 0.06 0.13 -0.04 1.90 2.09 3kwzA1 ARG 123 HB3 0.03 0.00 -0.03 -0.04 1.80 1.77 3kwzA1 ARG 123 HG2 0.02 -0.00 0.01 -0.04 1.67 1.66 3kwzA1 ARG 123 HG3 0.02 0.06 0.04 -0.04 1.67 1.75 3kwzA1 ARG 123 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 3kwzA1 ARG 123 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3kwzA1 ALA 124 H 0.07 0.53 -0.17 -0.55 8.40 8.27 3kwzA1 ALA 124 HA -0.08 0.03 0.41 -0.75 4.34 3.94 3kwzA1 ALA 124 HB3 0.06 0.01 0.01 -0.04 1.41 1.44 3kwzA1 VAL 125 H 0.13 0.54 -0.11 -0.55 8.24 8.25 3kwzA1 VAL 125 HA 0.12 0.30 0.43 -0.75 4.13 4.23 3kwzA1 VAL 125 HB 0.50 0.04 0.08 -0.04 2.12 2.70 3kwzA1 VAL 125 HG13 0.49 -0.02 -0.24 -0.04 0.97 1.15 3kwzA1 VAL 125 HG23 0.19 0.03 0.02 -0.04 0.95 1.15 3kwzA1 ALA 126 H 0.22 0.53 -0.23 -0.55 8.40 8.37 3kwzA1 ALA 126 HA 0.22 -0.01 0.30 -0.75 4.34 4.09 3kwzA1 ALA 126 HB3 0.17 -0.02 0.06 -0.04 1.41 1.59 3kwzA1 ARG 127 H 0.04 0.46 -0.18 -0.55 8.46 8.23 3kwzA1 ARG 127 HA 0.03 0.10 0.38 -0.75 4.34 4.10 3kwzA1 ARG 127 HB2 -0.03 0.06 0.03 -0.04 1.90 1.92 3kwzA1 ARG 127 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 3kwzA1 ARG 127 HG2 0.03 -0.02 -0.06 -0.04 1.67 1.58 3kwzA1 ARG 127 HG3 0.04 -0.01 -0.00 -0.04 1.67 1.65 3kwzA1 ARG 127 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 3kwzA1 ARG 127 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 3kwzA1 VAL 128 H -0.10 0.46 -0.07 -0.55 8.24 7.99 3kwzA1 VAL 128 HA -0.17 0.13 0.95 -0.75 4.13 4.28 3kwzA1 VAL 128 HB -0.47 0.19 0.07 -0.04 2.12 1.86 3kwzA1 VAL 128 HG13 -0.45 -0.04 -0.21 -0.04 0.97 0.23 3kwzA1 VAL 128 HG23 -1.09 -0.06 -0.09 -0.04 0.95 -0.33 3kwzA1 GLY 129 H -0.13 0.28 0.11 -0.55 8.43 8.14 3kwzA1 GLY 129 HA2 -1.22 0.00 0.35 -0.51 4.01 2.63 3kwzA1 GLY 129 HA3 -0.32 0.16 0.43 -0.51 4.01 3.77 3kwzA1 PRO 130 HA 0.02 0.30 0.71 -0.51 4.44 4.96 3kwzA1 PRO 130 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 3kwzA1 PRO 130 HB3 0.06 -0.04 -0.05 -0.04 2.02 1.95 3kwzA1 PRO 130 HG2 0.06 0.13 0.06 -0.04 2.03 2.24 3kwzA1 PRO 130 HG3 0.00 -0.07 0.06 -0.04 2.03 1.99 3kwzA1 PRO 130 HD2 -0.10 0.14 0.20 -0.04 3.68 3.88 3kwzA1 PRO 130 HD3 -1.05 0.09 0.16 -0.04 3.65 2.82 3kwzA1 VAL 131 H 0.05 0.46 0.37 -0.55 8.24 8.58 3kwzA1 VAL 131 HA 0.12 0.16 0.89 -0.75 4.13 4.55 3kwzA1 VAL 131 HB 0.02 -0.09 0.12 -0.04 2.12 2.13 3kwzA1 VAL 131 HG13 0.10 -0.00 -0.18 -0.04 0.97 0.85 3kwzA1 VAL 131 HG23 0.02 0.09 -0.24 -0.04 0.95 0.78 3kwzA1 SER 132 H 0.17 0.43 0.33 -0.55 8.46 8.85 3kwzA1 SER 132 HA 0.05 0.13 0.83 -0.75 4.49 4.75 3kwzA1 SER 132 HB2 0.21 0.02 0.21 -0.04 3.95 4.35 3kwzA1 SER 132 HB3 0.07 -0.07 0.06 -0.04 3.93 3.94 3kwzA1 VAL 133 H -0.03 0.55 0.34 -0.55 8.24 8.55 3kwzA1 VAL 133 HA -0.04 0.17 0.77 -0.75 4.13 4.28 3kwzA1 VAL 133 HB -0.12 0.22 0.06 -0.04 2.12 2.23 3kwzA1 VAL 133 HG13 -0.17 -0.01 -0.19 -0.04 0.97 0.56 3kwzA1 VAL 133 HG23 -0.09 -0.04 -0.23 -0.04 0.95 0.55 3kwzA1 ALA 134 H -0.04 0.18 0.09 -0.55 8.40 8.09 3kwzA1 ALA 134 HA -0.07 0.22 1.04 -0.75 4.34 4.77 3kwzA1 ALA 134 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.37 3kwzA1 ILE 135 H -0.07 0.63 0.34 -0.55 8.25 8.59 3kwzA1 ILE 135 HA -0.05 0.32 0.65 -0.75 4.18 4.36 3kwzA1 ILE 135 HB -0.09 0.05 -0.04 -0.04 1.89 1.77 3kwzA1 ILE 135 HG12 -0.13 0.00 -0.24 -0.04 1.49 1.08 3kwzA1 ILE 135 HG13 -0.21 -0.12 -0.36 -0.04 1.21 0.48 3kwzA1 ILE 135 HG23 -0.03 -0.02 -0.38 -0.04 0.93 0.46 3kwzA1 ILE 135 HD13 -0.30 0.01 -0.22 -0.04 0.88 0.33 3kwzA1 ASP 136 H -0.05 0.57 0.18 -0.55 8.40 8.55 3kwzA1 ASP 136 HA -0.07 0.13 0.92 -0.75 4.63 4.85 3kwzA1 ASP 136 HB2 -0.02 0.33 0.15 -0.04 2.71 3.13 3kwzA1 ASP 136 HB3 -0.03 -0.14 0.22 -0.04 2.70 2.72 3kwzA1 ALA 137 H -0.17 0.24 0.00 -0.55 8.40 7.92 3kwzA1 ALA 137 HA -0.99 0.18 0.76 -0.75 4.34 3.54 3kwzA1 ALA 137 HB3 -0.62 0.03 -0.04 -0.04 1.41 0.75 3kwzA1 SER 138 H -0.08 0.05 -0.22 -0.55 8.46 7.66 3kwzA1 SER 138 HA -0.00 0.19 0.20 -0.75 4.49 4.12 3kwzA1 SER 138 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 3kwzA1 SER 138 HB3 -0.02 0.02 0.06 -0.04 3.93 3.95 3kwzA1 LEU 139 H 0.06 0.04 -0.29 -0.55 8.37 7.63 3kwzA1 LEU 139 HA 0.04 0.14 0.33 -0.75 4.35 4.10 3kwzA1 LEU 139 HB2 0.18 -0.11 -0.02 -0.04 1.64 1.65 3kwzA1 LEU 139 HB3 0.06 -0.06 0.03 -0.04 1.64 1.64 3kwzA1 LEU 139 HG 0.07 -0.02 -0.07 -0.04 1.64 1.58 3kwzA1 LEU 139 HD13 0.10 0.01 -0.17 -0.04 0.93 0.83 3kwzA1 LEU 139 HD23 0.03 0.06 -0.13 -0.04 0.89 0.81 3kwzA1 THR 140 H 0.01 0.19 0.19 -0.55 8.28 8.12 3kwzA1 THR 140 HA -0.02 0.16 0.52 -0.75 4.39 4.29 3kwzA1 THR 140 HB -0.02 -0.05 0.09 -0.04 4.32 4.29 3kwzA1 THR 140 HG23 0.14 0.03 -0.01 -0.04 1.22 1.34 3kwzA1 SER 141 H -0.18 0.04 -0.16 -0.55 8.46 7.61 3kwzA1 SER 141 HA -2.10 0.14 0.25 -0.75 4.49 2.02 3kwzA1 SER 141 HB2 0.14 0.09 -0.04 -0.04 3.95 4.10 3kwzA1 SER 141 HB3 -0.05 0.02 0.05 -0.04 3.93 3.91 3kwzA1 PHE 142 H 0.13 0.01 -0.40 -0.55 8.34 7.53 3kwzA1 PHE 142 HA -0.68 0.04 0.46 -0.75 4.62 3.69 3kwzA1 PHE 142 HB2 -0.10 -0.13 -0.01 -0.04 3.15 2.87 3kwzA1 PHE 142 HB3 0.00 0.25 -0.04 -0.04 3.06 3.22 3kwzA1 PHE 142 HD2 -0.17 0.04 -0.15 -0.04 7.28 6.97 3kwzA1 PHE 142 HE2 -0.53 -0.01 -0.12 -0.04 7.38 6.67 3kwzA1 PHE 142 HZ -0.29 -0.02 -0.15 -0.04 7.32 6.82 3kwzA1 GLN 143 H 0.16 0.37 -0.20 -0.55 8.47 8.25 3kwzA1 GLN 143 HA 0.77 0.02 0.23 -0.75 4.36 4.62 3kwzA1 GLN 143 HB2 0.12 0.07 0.16 -0.04 2.15 2.46 3kwzA1 GLN 143 HB3 0.19 -0.03 0.06 -0.04 2.02 2.19 3kwzA1 GLN 143 HG2 0.29 -0.04 -0.01 -0.04 2.40 2.60 3kwzA1 GLN 143 HG3 0.31 0.14 -0.02 -0.04 2.39 2.78 3kwzA1 GLN 143 HE21 0.01 -0.05 -0.12 -0.04 6.97 6.78 3kwzA1 GLN 143 HE22 0.07 0.07 -0.65 -0.04 7.69 7.13 3kwzA1 PHE 144 H -0.11 0.32 -0.21 -0.55 8.34 7.79 3kwzA1 PHE 144 HA 0.03 0.18 0.63 -0.75 4.62 4.70 3kwzA1 PHE 144 HB2 0.00 -0.01 0.11 -0.04 3.15 3.21 3kwzA1 PHE 144 HB3 0.06 -0.04 -0.00 -0.04 3.06 3.03 3kwzA1 PHE 144 HD2 0.05 0.03 -0.27 -0.04 7.28 7.05 3kwzA1 PHE 144 HE2 0.08 -0.03 -0.08 -0.04 7.38 7.32 3kwzA1 PHE 144 HZ 0.08 -0.04 -0.05 -0.04 7.32 7.27 3kwzA1 TYR 145 H 0.07 0.31 -0.52 -0.55 8.29 7.59 3kwzA1 TYR 145 HA 0.03 -0.07 0.40 -0.75 4.56 4.17 3kwzA1 TYR 145 HB2 -0.33 0.00 0.13 -0.04 3.06 2.82 3kwzA1 TYR 145 HB3 -0.58 0.08 0.07 -0.04 2.98 2.52 3kwzA1 TYR 145 HD2 -0.30 -0.03 -0.15 -0.04 7.15 6.63 3kwzA1 TYR 145 HE2 -0.05 0.10 -0.22 -0.04 6.85 6.64 3kwzA1 SER 146 H -0.65 -0.03 0.24 -0.55 8.46 7.47 3kwzA1 SER 146 HA -0.48 0.20 0.49 -0.75 4.49 3.95 3kwzA1 SER 146 HB2 -0.22 0.01 0.09 -0.04 3.95 3.78 3kwzA1 SER 146 HB3 -0.22 0.12 -0.01 -0.04 3.93 3.77 3kwzA1 LYS 147 H -0.82 0.17 0.23 -0.55 8.42 7.45 3kwzA1 LYS 147 HA -0.21 0.13 0.77 -0.75 4.32 4.25 3kwzA1 LYS 147 HB2 -0.19 -0.03 -0.24 -0.04 1.87 1.36 3kwzA1 LYS 147 HB3 -0.12 -0.01 -0.10 -0.04 1.79 1.52 3kwzA1 LYS 147 HG2 -0.06 -0.07 0.05 -0.04 1.46 1.34 3kwzA1 LYS 147 HG3 -0.10 0.12 0.05 -0.04 1.46 1.49 3kwzA1 LYS 147 HD2 -0.08 0.04 -0.04 -0.04 1.69 1.58 3kwzA1 LYS 147 HD3 -0.08 -0.02 -0.05 -0.04 1.68 1.49 3kwzA1 LYS 147 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.88 3kwzA1 LYS 147 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 3kwzA1 GLY 148 H 0.01 0.11 0.13 -0.55 8.43 8.13 3kwzA1 GLY 148 HA2 0.06 0.02 0.30 -0.51 4.01 3.88 3kwzA1 GLY 148 HA3 0.07 0.13 0.43 -0.51 4.01 4.13 3kwzA1 VAL 149 H 0.13 0.16 0.11 -0.55 8.24 8.08 3kwzA1 VAL 149 HA 0.18 0.23 0.80 -0.75 4.13 4.58 3kwzA1 VAL 149 HB 0.12 -0.02 0.06 -0.04 2.12 2.24 3kwzA1 VAL 149 HG13 0.16 0.01 -0.40 -0.04 0.97 0.70 3kwzA1 VAL 149 HG23 0.13 0.02 -0.18 -0.04 0.95 0.88 3kwzA1 TYR 150 H 0.29 0.91 0.32 -0.55 8.29 9.26 3kwzA1 TYR 150 HA 0.23 0.06 0.51 -0.75 4.56 4.60 3kwzA1 TYR 150 HB2 0.11 0.06 0.04 -0.04 3.06 3.24 3kwzA1 TYR 150 HB3 0.06 -0.01 0.13 -0.04 2.98 3.12 3kwzA1 TYR 150 HD2 0.23 0.03 -0.12 -0.04 7.15 7.24 3kwzA1 TYR 150 HE2 0.15 -0.03 -0.31 -0.04 6.85 6.62 3kwzA1 TYR 151 H -0.14 0.37 0.22 -0.55 8.29 8.19 3kwzA1 TYR 151 HA -0.24 0.03 0.47 -0.75 4.56 4.07 3kwzA1 TYR 151 HB2 -0.01 0.07 -0.03 -0.04 3.06 3.05 3kwzA1 TYR 151 HB3 -0.05 0.06 0.07 -0.04 2.98 3.03 3kwzA1 TYR 151 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.05 3kwzA1 TYR 151 HE2 0.01 0.04 -0.04 -0.04 6.85 6.82 3kwzA1 ASP 152 H -0.77 0.28 0.08 -0.55 8.40 7.44 3kwzA1 ASP 152 HA -0.30 0.18 0.57 -0.75 4.63 4.33 3kwzA1 ASP 152 HB2 -0.32 0.11 -0.07 -0.04 2.71 2.40 3kwzA1 ASP 152 HB3 -0.16 -0.06 0.08 -0.04 2.70 2.52 3kwzA1 GLU 153 H -0.20 0.24 0.10 -0.55 8.60 8.19 3kwzA1 GLU 153 HA -0.22 0.12 0.42 -0.75 4.29 3.85 3kwzA1 GLU 153 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 3kwzA1 GLU 153 HB3 0.07 0.04 0.11 -0.04 1.99 2.17 3kwzA1 GLU 153 HG2 0.04 0.06 0.04 -0.04 2.34 2.44 3kwzA1 GLU 153 HG3 -0.02 -0.16 0.10 -0.04 2.34 2.21 3kwzA1 SER 154 H -0.08 -0.03 -0.33 -0.55 8.46 7.47 3kwzA1 SER 154 HA -0.02 0.18 0.51 -0.75 4.49 4.41 3kwzA1 SER 154 HB2 -0.01 -0.08 -0.00 -0.04 3.95 3.82 3kwzA1 SER 154 HB3 0.01 0.01 0.01 -0.04 3.93 3.91 3kwzA1 CYS 155 H -0.10 0.39 -0.26 -0.55 8.50 7.98 3kwzA1 CYS 155 HA 0.01 -0.03 0.47 -0.75 4.58 4.27 3kwzA1 CYS 155 HB2 -0.06 0.14 0.20 -0.04 2.97 3.20 3kwzA1 CYS 155 HB3 -0.02 -0.14 0.10 -0.04 2.97 2.87 3kwzA1 ASN 156 H 0.00 0.12 0.20 -0.55 8.53 8.31 3kwzA1 ASN 156 HA 0.00 0.22 0.86 -0.75 4.76 5.08 3kwzA1 ASN 156 HB2 0.00 0.16 0.08 -0.04 2.88 3.08 3kwzA1 ASN 156 HB3 0.00 -0.01 0.25 -0.04 2.79 2.98 3kwzA1 ASN 156 HD21 0.00 0.05 -0.05 -0.04 7.03 7.00 3kwzA1 ASN 156 HD22 0.00 0.06 0.01 -0.04 7.74 7.77 3kwzA1 SER 157 H 0.01 0.31 0.14 -0.55 8.46 8.37 3kwzA1 SER 157 HA 0.01 0.02 -0.08 -0.75 4.49 3.68 3kwzA1 SER 157 HB2 0.03 -0.03 0.16 -0.04 3.95 4.06 3kwzA1 SER 157 HB3 0.03 0.07 0.18 -0.04 3.93 4.17 3kwzA1 ASP 158 H 0.01 0.00 -0.45 -0.55 8.40 7.42 3kwzA1 ASP 158 HA 0.01 0.20 0.78 -0.75 4.63 4.86 3kwzA1 ASP 158 HB2 0.01 -0.02 0.00 -0.04 2.71 2.66 3kwzA1 ASP 158 HB3 0.00 0.04 0.08 -0.04 2.70 2.78 3kwzA1 ASN 159 H 0.00 0.35 -0.22 -0.55 8.53 8.11 3kwzA1 ASN 159 HA 0.00 0.19 0.69 -0.75 4.76 4.88 3kwzA1 ASN 159 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.87 3kwzA1 ASN 159 HB3 -0.00 -0.03 0.25 -0.04 2.79 2.97 3kwzA1 ASN 159 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 3kwzA1 ASN 159 HD22 -0.00 -0.04 0.07 -0.04 7.74 7.72 3kwzA1 LEU 160 H 0.01 0.32 -0.21 -0.55 8.37 7.94 3kwzA1 LEU 160 HA -0.02 0.06 0.26 -0.75 4.35 3.90 3kwzA1 LEU 160 HB2 0.03 0.02 0.07 -0.04 1.64 1.71 3kwzA1 LEU 160 HB3 0.01 -0.06 -0.11 -0.04 1.64 1.44 3kwzA1 LEU 160 HG 0.00 0.05 -0.20 -0.04 1.64 1.46 3kwzA1 LEU 160 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 3kwzA1 LEU 160 HD23 -0.01 -0.00 -0.31 -0.04 0.89 0.52 3kwzA1 ASN 161 H -0.02 0.49 0.35 -0.55 8.53 8.81 3kwzA1 ASN 161 HA -0.01 0.20 0.86 -0.75 4.76 5.06 3kwzA1 ASN 161 HB2 0.01 0.01 0.13 -0.04 2.88 2.99 3kwzA1 ASN 161 HB3 -0.00 0.05 -0.18 -0.04 2.79 2.62 3kwzA1 ASN 161 HD21 -0.03 -0.23 0.12 -0.04 7.03 6.85 3kwzA1 ASN 161 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.65 3kwzA1 HIS 162 H 0.01 0.27 0.28 -0.55 8.41 8.42 3kwzA1 HIS 162 HA -0.05 0.08 0.67 -0.75 4.63 4.58 3kwzA1 HIS 162 HB2 -0.10 0.05 -0.25 -0.04 3.26 2.92 3kwzA1 HIS 162 HB3 -0.24 -0.03 -0.02 -0.04 3.20 2.86 3kwzA1 HIS 162 HD2 -0.51 -0.03 -0.22 -0.04 6.97 6.16 3kwzA1 HIS 162 HE1 -0.13 -0.03 0.02 -0.04 7.75 7.56 3kwzA1 ALA 163 H -0.48 0.12 0.11 -0.55 8.40 7.60 3kwzA1 ALA 163 HA -0.18 0.27 1.03 -0.75 4.34 4.70 3kwzA1 ALA 163 HB3 -0.08 -0.03 -0.14 -0.04 1.41 1.13 3kwzA1 VAL 164 H -0.15 0.72 0.40 -0.55 8.24 8.66 3kwzA1 VAL 164 HA -0.21 0.17 0.78 -0.75 4.13 4.11 3kwzA1 VAL 164 HB -0.08 0.03 0.02 -0.04 2.12 2.05 3kwzA1 VAL 164 HG13 -0.26 -0.03 -0.28 -0.04 0.97 0.35 3kwzA1 VAL 164 HG23 -0.07 -0.01 -0.23 -0.04 0.95 0.59 3kwzA1 LEU 165 H -0.04 0.45 0.23 -0.55 8.37 8.46 3kwzA1 LEU 165 HA 0.02 0.18 1.00 -0.75 4.35 4.79 3kwzA1 LEU 165 HB2 0.01 -0.02 -0.14 -0.04 1.64 1.46 3kwzA1 LEU 165 HB3 0.02 -0.01 0.08 -0.04 1.64 1.70 3kwzA1 LEU 165 HG 0.08 0.07 -0.36 -0.04 1.64 1.40 3kwzA1 LEU 165 HD13 0.07 0.05 -0.35 -0.04 0.93 0.66 3kwzA1 LEU 165 HD23 0.08 0.00 -0.16 -0.04 0.89 0.77 3kwzA1 ALA 166 H 0.02 0.69 0.31 -0.55 8.40 8.87 3kwzA1 ALA 166 HA 0.14 0.19 0.92 -0.75 4.34 4.83 3kwzA1 ALA 166 HB3 -0.03 -0.00 0.14 -0.04 1.41 1.48 3kwzA1 VAL 167 H 0.23 0.77 0.39 -0.55 8.24 9.08 3kwzA1 VAL 167 HA 0.21 0.20 0.86 -0.75 4.13 4.65 3kwzA1 VAL 167 HB 0.21 -0.11 0.10 -0.04 2.12 2.28 3kwzA1 VAL 167 HG13 0.19 0.03 -0.18 -0.04 0.97 0.97 3kwzA1 VAL 167 HG23 0.23 0.02 -0.19 -0.04 0.95 0.97 3kwzA1 GLY 168 H 0.32 0.26 0.16 -0.55 8.43 8.62 3kwzA1 GLY 168 HA2 0.08 0.09 0.29 -0.51 4.01 3.95 3kwzA1 GLY 168 HA3 0.03 0.16 0.74 -0.51 4.01 4.43 3kwzA1 TYR 169 H -0.34 0.62 0.44 -0.55 8.29 8.46 3kwzA1 TYR 169 HA 0.06 0.02 0.66 -0.75 4.56 4.55 3kwzA1 TYR 169 HB2 -0.47 0.13 0.27 -0.04 3.06 2.95 3kwzA1 TYR 169 HB3 0.02 -0.02 0.09 -0.04 2.98 3.03 3kwzA1 TYR 169 HD2 0.04 0.04 -0.20 -0.04 7.15 7.00 3kwzA1 TYR 169 HE2 0.02 0.09 -0.23 -0.04 6.85 6.69 3kwzA1 GLY 170 H -0.46 0.57 0.32 -0.55 8.43 8.31 3kwzA1 GLY 170 HA2 -0.17 0.21 0.37 -0.51 4.01 3.91 3kwzA1 GLY 170 HA3 -0.28 0.05 0.47 -0.51 4.01 3.74 3kwzA1 ILE 171 H -0.18 0.36 0.14 -0.55 8.25 8.02 3kwzA1 ILE 171 HA -0.16 0.23 0.54 -0.75 4.18 4.03 3kwzA1 ILE 171 HB -0.12 0.08 -0.27 -0.04 1.89 1.54 3kwzA1 ILE 171 HG12 -0.03 -0.21 -0.33 -0.04 1.49 0.89 3kwzA1 ILE 171 HG13 -0.05 -0.03 -0.76 -0.04 1.21 0.33 3kwzA1 ILE 171 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 3kwzA1 ILE 171 HD13 -0.05 0.04 -0.17 -0.04 0.88 0.66 3kwzA1 GLN 172 H 0.11 0.73 0.08 -0.55 8.47 8.85 3kwzA1 GLN 172 HA 0.07 0.15 0.68 -0.75 4.36 4.50 3kwzA1 GLN 172 HB2 0.18 0.05 -0.10 -0.04 2.15 2.24 3kwzA1 GLN 172 HB3 0.14 -0.00 0.05 -0.04 2.02 2.16 3kwzA1 GLN 172 HG2 0.04 0.00 -0.21 -0.04 2.40 2.19 3kwzA1 GLN 172 HG3 0.04 0.04 0.03 -0.04 2.39 2.46 3kwzA1 GLN 172 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 3kwzA1 GLN 172 HE22 0.01 0.05 -0.04 -0.04 7.69 7.67 3kwzA1 LYS 173 H 0.02 0.21 0.05 -0.55 8.42 8.15 3kwzA1 LYS 173 HA 0.01 0.07 0.32 -0.75 4.32 3.96 3kwzA1 LYS 173 HB2 0.03 0.11 0.00 -0.04 1.87 1.97 3kwzA1 LYS 173 HB3 0.01 0.04 0.22 -0.04 1.79 2.02 3kwzA1 LYS 173 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 3kwzA1 LYS 173 HG3 0.02 -0.06 -0.05 -0.04 1.46 1.32 3kwzA1 LYS 173 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 3kwzA1 LYS 173 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 3kwzA1 LYS 173 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3kwzA1 LYS 173 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3kwzA1 GLY 174 H 0.00 0.06 -0.30 -0.55 8.43 7.65 3kwzA1 GLY 174 HA2 -0.02 0.01 0.23 -0.51 4.01 3.73 3kwzA1 GLY 174 HA3 -0.01 0.15 0.46 -0.51 4.01 4.10 3kwzA1 ASN 175 H 0.02 0.43 -0.53 -0.55 8.53 7.90 3kwzA1 ASN 175 HA -0.01 0.15 0.89 -0.75 4.76 5.03 3kwzA1 ASN 175 HB2 0.07 0.04 0.14 -0.04 2.88 3.09 3kwzA1 ASN 175 HB3 0.05 0.01 -0.01 -0.04 2.79 2.79 3kwzA1 ASN 175 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.92 3kwzA1 ASN 175 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 3kwzA1 LYS 176 H -0.05 0.20 0.13 -0.55 8.42 8.15 3kwzA1 LYS 176 HA -0.18 0.19 0.77 -0.75 4.32 4.35 3kwzA1 LYS 176 HB2 -0.12 0.10 0.19 -0.04 1.87 1.99 3kwzA1 LYS 176 HB3 -0.23 -0.01 0.05 -0.04 1.79 1.56 3kwzA1 LYS 176 HG2 -0.14 0.06 0.01 -0.04 1.46 1.35 3kwzA1 LYS 176 HG3 -0.09 -0.02 0.03 -0.04 1.46 1.33 3kwzA1 LYS 176 HD2 -0.11 0.01 0.02 -0.04 1.69 1.57 3kwzA1 LYS 176 HD3 -0.16 -0.01 -0.02 -0.04 1.68 1.45 3kwzA1 LYS 176 HE2 -0.08 0.03 -0.03 -0.04 2.99 2.87 3kwzA1 LYS 176 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 3kwzA1 HIS 177 H -0.49 0.69 0.30 -0.55 8.41 8.36 3kwzA1 HIS 177 HA -0.10 0.14 0.75 -0.75 4.63 4.67 3kwzA1 HIS 177 HB2 0.09 0.06 -0.14 -0.04 3.26 3.23 3kwzA1 HIS 177 HB3 0.03 0.03 -0.44 -0.04 3.20 2.78 3kwzA1 HIS 177 HD2 0.01 0.08 -0.28 -0.04 6.97 6.74 3kwzA1 HIS 177 HE1 -0.01 0.06 -0.35 -0.04 7.75 7.40 3kwzA1 TRP 178 H 0.27 0.71 0.23 -0.55 7.97 8.64 3kwzA1 TRP 178 HA 0.25 0.20 0.87 -0.75 4.62 5.18 3kwzA1 TRP 178 HB2 0.16 -0.05 0.10 -0.04 3.23 3.39 3kwzA1 TRP 178 HB3 0.16 0.06 0.02 -0.04 3.23 3.42 3kwzA1 TRP 178 HD1 0.12 0.17 -0.19 -0.04 7.22 7.27 3kwzA1 TRP 178 HE1 0.06 -0.18 0.03 -0.04 10.20 10.07 3kwzA1 TRP 178 HE3 0.20 0.19 0.10 -0.04 7.59 8.04 3kwzA1 TRP 178 HZ2 -0.00 -0.13 0.02 -0.04 7.44 7.28 3kwzA1 TRP 178 HZ3 0.03 0.06 -0.12 -0.04 7.13 7.06 3kwzA1 TRP 178 HH2 -0.09 0.01 -0.18 -0.04 7.19 6.89 3kwzA1 ILE 179 H 0.42 0.53 -0.04 -0.55 8.25 8.62 3kwzA1 ILE 179 HA 0.17 0.13 0.76 -0.75 4.18 4.49 3kwzA1 ILE 179 HB 0.17 -0.09 -0.09 -0.04 1.89 1.84 3kwzA1 ILE 179 HG12 0.06 0.03 -0.18 -0.04 1.49 1.36 3kwzA1 ILE 179 HG13 0.28 -0.06 -0.36 -0.04 1.21 1.03 3kwzA1 ILE 179 HG23 0.04 0.01 -0.21 -0.04 0.93 0.72 3kwzA1 ILE 179 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 3kwzA1 ILE 180 H 0.22 0.63 0.23 -0.55 8.25 8.77 3kwzA1 ILE 180 HA 0.18 0.25 1.00 -0.75 4.18 4.85 3kwzA1 ILE 180 HB 0.15 0.14 0.14 -0.04 1.89 2.28 3kwzA1 ILE 180 HG12 0.28 -0.01 -0.41 -0.04 1.49 1.31 3kwzA1 ILE 180 HG13 0.19 -0.04 -0.14 -0.04 1.21 1.17 3kwzA1 ILE 180 HG23 0.08 -0.03 -0.25 -0.04 0.93 0.68 3kwzA1 ILE 180 HD13 0.09 0.02 -0.19 -0.04 0.88 0.76 3kwzA1 LYS 181 H 0.13 0.74 0.34 -0.55 8.42 9.07 3kwzA1 LYS 181 HA -0.40 0.14 0.82 -0.75 4.32 4.13 3kwzA1 LYS 181 HB2 0.22 -0.02 0.05 -0.04 1.87 2.08 3kwzA1 LYS 181 HB3 0.01 -0.08 0.16 -0.04 1.79 1.84 3kwzA1 LYS 181 HG2 -0.20 0.13 -0.17 -0.04 1.46 1.18 3kwzA1 LYS 181 HG3 -0.48 0.02 -0.02 -0.04 1.46 0.94 3kwzA1 LYS 181 HD2 0.13 -0.02 -0.08 -0.04 1.69 1.68 3kwzA1 LYS 181 HD3 0.02 -0.07 -0.10 -0.04 1.68 1.49 3kwzA1 LYS 181 HE2 -0.07 -0.07 -0.11 -0.04 2.99 2.69 3kwzA1 LYS 181 HE3 0.08 0.14 -0.22 -0.04 2.99 2.95 3kwzA1 ASN 182 H -0.24 0.57 0.27 -0.55 8.53 8.58 3kwzA1 ASN 182 HA -0.35 0.08 0.75 -0.75 4.76 4.49 3kwzA1 ASN 182 HB2 -0.36 0.01 -0.07 -0.04 2.88 2.43 3kwzA1 ASN 182 HB3 -0.45 0.12 0.05 -0.04 2.79 2.47 3kwzA1 ASN 182 HD21 -3.12 0.00 -0.07 -0.04 7.03 3.80 3kwzA1 ASN 182 HD22 -3.14 0.09 -0.11 -0.04 7.74 4.55 3kwzA1 SER 183 H -0.55 0.14 0.12 -0.55 8.46 7.62 3kwzA1 SER 183 HA -0.35 0.31 0.83 -0.75 4.49 4.52 3kwzA1 SER 183 HB2 -0.88 -0.12 0.13 -0.04 3.95 3.03 3kwzA1 SER 183 HB3 -0.41 0.06 -0.00 -0.04 3.93 3.53 3kwzA1 TRP 184 H -0.19 0.21 -0.08 -0.55 7.97 7.37 3kwzA1 TRP 184 HA -0.18 0.10 0.93 -0.75 4.62 4.72 3kwzA1 TRP 184 HB2 -0.51 0.06 0.08 -0.04 3.23 2.81 3kwzA1 TRP 184 HB3 -0.19 0.03 0.20 -0.04 3.23 3.24 3kwzA1 TRP 184 HD1 -0.18 0.10 -0.14 -0.04 7.22 6.96 3kwzA1 TRP 184 HE1 -0.09 -0.01 -0.03 -0.04 10.20 10.03 3kwzA1 TRP 184 HE3 -2.16 0.05 -0.02 -0.04 7.59 5.43 3kwzA1 TRP 184 HZ2 -0.64 -0.02 -0.03 -0.04 7.44 6.71 3kwzA1 TRP 184 HZ3 -0.15 0.04 -0.08 -0.04 7.13 6.90 3kwzA1 TRP 184 HH2 -0.21 0.09 -0.04 -0.04 7.19 7.00 3kwzA1 GLY 185 H -0.03 0.52 -0.17 -0.55 8.43 8.21 3kwzA1 GLY 185 HA2 0.01 0.02 -0.05 -0.51 4.01 3.48 3kwzA1 GLY 185 HA3 0.08 0.08 0.52 -0.51 4.01 4.18 3kwzA1 GLU 186 H 0.05 0.16 -0.00 -0.55 8.60 8.26 3kwzA1 GLU 186 HA 0.09 0.19 0.14 -0.75 4.29 3.95 3kwzA1 GLU 186 HB2 0.06 -0.01 -0.06 -0.04 2.09 2.04 3kwzA1 GLU 186 HB3 0.07 0.07 0.01 -0.04 1.99 2.10 3kwzA1 GLU 186 HG2 0.04 0.01 -0.01 -0.04 2.34 2.35 3kwzA1 GLU 186 HG3 0.04 -0.08 0.02 -0.04 2.34 2.28 3kwzA1 ASN 187 H 0.10 -0.03 -0.25 -0.55 8.53 7.80 3kwzA1 ASN 187 HA 0.06 0.09 0.42 -0.75 4.76 4.57 3kwzA1 ASN 187 HB2 0.07 -0.09 0.07 -0.04 2.88 2.89 3kwzA1 ASN 187 HB3 0.10 0.06 -0.05 -0.04 2.79 2.85 3kwzA1 ASN 187 HD21 0.02 -0.01 0.00 -0.04 7.03 7.01 3kwzA1 ASN 187 HD22 0.04 0.01 -0.03 -0.04 7.74 7.72 3kwzA1 TRP 188 H 0.31 0.12 -0.52 -0.55 7.97 7.33 3kwzA1 TRP 188 HA 0.08 0.07 0.32 -0.75 4.62 4.35 3kwzA1 TRP 188 HB2 0.19 0.06 0.01 -0.04 3.23 3.45 3kwzA1 TRP 188 HB3 0.14 0.01 -0.14 -0.04 3.23 3.20 3kwzA1 TRP 188 HD1 0.18 -0.02 0.06 -0.04 7.22 7.40 3kwzA1 TRP 188 HE1 0.27 0.18 0.16 -0.04 10.20 10.77 3kwzA1 TRP 188 HE3 -0.03 -0.01 -0.50 -0.04 7.59 7.01 3kwzA1 TRP 188 HZ2 -0.81 0.19 -0.10 -0.04 7.44 6.67 3kwzA1 TRP 188 HZ3 -0.19 -0.04 -0.49 -0.04 7.13 6.37 3kwzA1 TRP 188 HH2 -0.77 -0.09 -0.17 -0.04 7.19 6.12 3kwzA1 GLY 189 H -1.02 0.20 0.16 -0.55 8.43 7.22 3kwzA1 GLY 189 HA2 -0.86 0.34 0.26 -0.51 4.01 3.24 3kwzA1 GLY 189 HA3 -1.17 -0.04 0.07 -0.51 4.01 2.36 3kwzA1 ASN 190 H -0.04 0.60 0.19 -0.55 8.53 8.74 3kwzA1 ASN 190 HA -0.04 0.17 0.95 -0.75 4.76 5.08 3kwzA1 ASN 190 HB2 0.04 0.15 0.06 -0.04 2.88 3.09 3kwzA1 ASN 190 HB3 0.14 -0.07 0.18 -0.04 2.79 2.99 3kwzA1 ASN 190 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.96 3kwzA1 ASN 190 HD22 0.03 -0.07 0.05 -0.04 7.74 7.71 3kwzA1 LYS 191 H 0.03 0.29 0.01 -0.55 8.42 8.20 3kwzA1 LYS 191 HA 0.08 0.28 0.35 -0.75 4.32 4.28 3kwzA1 LYS 191 HB2 0.15 0.07 -0.03 -0.04 1.87 2.02 3kwzA1 LYS 191 HB3 0.14 -0.06 0.25 -0.04 1.79 2.08 3kwzA1 LYS 191 HG2 0.05 0.04 0.06 -0.04 1.46 1.58 3kwzA1 LYS 191 HG3 0.04 -0.03 -0.05 -0.04 1.46 1.38 3kwzA1 LYS 191 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 3kwzA1 LYS 191 HD3 0.04 -0.01 0.01 -0.04 1.68 1.67 3kwzA1 LYS 191 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 3kwzA1 LYS 191 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 3kwzA1 GLY 192 H 0.12 0.59 -0.34 -0.55 8.43 8.26 3kwzA1 GLY 192 HA2 0.28 0.13 0.22 -0.51 4.01 4.12 3kwzA1 GLY 192 HA3 -0.00 0.01 0.66 -0.51 4.01 4.17 3kwzA1 TYR 193 H 0.23 0.36 -0.33 -0.55 8.29 8.00 3kwzA1 TYR 193 HA 0.17 0.21 0.83 -0.75 4.56 5.02 3kwzA1 TYR 193 HB2 0.06 0.26 0.04 -0.04 3.06 3.38 3kwzA1 TYR 193 HB3 0.06 -0.09 -0.10 -0.04 2.98 2.80 3kwzA1 TYR 193 HD2 0.07 0.10 -0.31 -0.04 7.15 6.98 3kwzA1 TYR 193 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.77 3kwzA1 ILE 194 H 0.19 0.68 0.32 -0.55 8.25 8.89 3kwzA1 ILE 194 HA -0.44 0.13 0.64 -0.75 4.18 3.75 3kwzA1 ILE 194 HB -0.32 0.08 -0.12 -0.04 1.89 1.49 3kwzA1 ILE 194 HG12 -0.41 -0.04 -0.42 -0.04 1.49 0.58 3kwzA1 ILE 194 HG13 -2.15 0.03 -0.02 -0.04 1.21 -0.97 3kwzA1 ILE 194 HG23 0.14 -0.01 -0.08 -0.04 0.93 0.93 3kwzA1 ILE 194 HD13 -0.73 0.00 -0.07 -0.04 0.88 0.04 3kwzA1 LEU 195 H -0.17 0.24 0.07 -0.55 8.37 7.96 3kwzA1 LEU 195 HA 0.03 0.33 1.00 -0.75 4.35 4.95 3kwzA1 LEU 195 HB2 0.02 0.20 0.17 -0.04 1.64 1.98 3kwzA1 LEU 195 HB3 -0.24 -0.02 -0.08 -0.04 1.64 1.26 3kwzA1 LEU 195 HG -0.03 -0.00 -0.06 -0.04 1.64 1.51 3kwzA1 LEU 195 HD13 -0.34 -0.01 -0.16 -0.04 0.93 0.39 3kwzA1 LEU 195 HD23 -0.27 -0.01 -0.16 -0.04 0.89 0.41 3kwzA1 MET 196 H 0.25 0.56 0.24 -0.55 8.47 8.98 3kwzA1 MET 196 HA 0.30 0.16 1.05 -0.75 4.52 5.27 3kwzA1 MET 196 HB2 0.39 -0.04 0.02 -0.04 2.15 2.48 3kwzA1 MET 196 HB3 0.37 0.05 -0.01 -0.04 2.03 2.39 3kwzA1 MET 196 HG2 0.26 0.01 -0.21 -0.04 2.63 2.65 3kwzA1 MET 196 HG3 0.19 0.05 -0.25 -0.04 2.56 2.52 3kwzA1 MET 196 HE3 0.28 0.01 -0.10 -0.04 2.10 2.24 3kwzA1 ALA 197 H 0.28 0.71 0.24 -0.55 8.40 9.08 3kwzA1 ALA 197 HA 0.15 0.19 0.43 -0.75 4.34 4.35 3kwzA1 ALA 197 HB3 0.24 -0.02 0.06 -0.04 1.41 1.65 3kwzA1 ARG 198 H -0.02 0.73 0.18 -0.55 8.46 8.80 3kwzA1 ARG 198 HA 0.07 0.03 0.82 -0.75 4.34 4.50 3kwzA1 ARG 198 HB2 -1.02 -0.04 -0.37 -0.04 1.90 0.43 3kwzA1 ARG 198 HB3 -0.42 0.00 -0.38 -0.04 1.80 0.96 3kwzA1 ARG 198 HG2 -0.48 0.01 -0.26 -0.04 1.67 0.90 3kwzA1 ARG 198 HG3 -0.71 -0.14 -0.03 -0.04 1.67 0.75 3kwzA1 ARG 198 HD2 -1.38 -0.01 -0.07 -0.04 3.22 1.72 3kwzA1 ARG 198 HD3 -2.98 0.01 -0.16 -0.04 3.22 0.05 3kwzA1 ASN 199 H 0.12 0.08 0.10 -0.55 8.53 8.29 3kwzA1 ASN 199 HA 0.06 -0.08 0.34 -0.75 4.76 4.32 3kwzA1 ASN 199 HB2 -0.07 0.25 0.10 -0.04 2.88 3.12 3kwzA1 ASN 199 HB3 -0.02 0.01 0.25 -0.04 2.79 2.99 3kwzA1 ASN 199 HD21 -0.11 0.03 -0.05 -0.04 7.03 6.85 3kwzA1 ASN 199 HD22 -0.10 0.07 -0.03 -0.04 7.74 7.64 3kwzA1 LYS 200 H 0.11 0.04 -0.36 -0.55 8.42 7.65 3kwzA1 LYS 200 HA 0.01 0.25 0.70 -0.75 4.32 4.52 3kwzA1 LYS 200 HB2 0.13 -0.07 -0.08 -0.04 1.87 1.81 3kwzA1 LYS 200 HB3 -0.00 0.03 0.08 -0.04 1.79 1.86 3kwzA1 LYS 200 HG2 -0.04 0.15 -0.45 -0.04 1.46 1.07 3kwzA1 LYS 200 HG3 -0.10 -0.01 -0.09 -0.04 1.46 1.22 3kwzA1 LYS 200 HD2 -0.33 -0.03 -0.01 -0.04 1.69 1.28 3kwzA1 LYS 200 HD3 -0.12 -0.01 0.05 -0.04 1.68 1.57 3kwzA1 LYS 200 HE2 -0.07 0.08 0.04 -0.04 2.99 3.00 3kwzA1 LYS 200 HE3 -0.09 0.01 0.01 -0.04 2.99 2.87 3kwzA1 ASN 201 H 0.06 0.21 -0.32 -0.55 8.53 7.93 3kwzA1 ASN 201 HA 0.07 0.05 0.27 -0.75 4.76 4.39 3kwzA1 ASN 201 HB2 0.05 0.03 -0.06 -0.04 2.88 2.87 3kwzA1 ASN 201 HB3 0.09 0.13 -0.16 -0.04 2.79 2.81 3kwzA1 ASN 201 HD21 0.05 0.01 0.03 -0.04 7.03 7.07 3kwzA1 ASN 201 HD22 0.07 0.02 0.02 -0.04 7.74 7.81 3kwzA1 ASN 202 H 0.13 -0.06 -0.16 -0.55 8.53 7.89 3kwzA1 ASN 202 HA 0.15 -0.04 0.27 -0.75 4.76 4.38 3kwzA1 ASN 202 HB2 0.08 0.07 -0.10 -0.04 2.88 2.89 3kwzA1 ASN 202 HB3 0.07 0.21 -0.09 -0.04 2.79 2.93 3kwzA1 ASN 202 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.92 3kwzA1 ASN 202 HD22 0.04 0.13 -0.01 -0.04 7.74 7.86 3kwzA1 ALA 203 H 0.19 0.01 -0.20 -0.55 8.40 7.86 3kwzA1 ALA 203 HA 0.11 0.10 0.39 -0.75 4.34 4.19 3kwzA1 ALA 203 HB3 0.24 0.08 0.08 -0.04 1.41 1.77 3kwzA1 CYS 204 H 0.05 0.21 0.14 -0.55 8.50 8.35 3kwzA1 CYS 204 HA 0.03 -0.03 0.15 -0.75 4.58 3.98 3kwzA1 CYS 204 HB2 0.12 0.22 0.03 -0.04 2.97 3.30 3kwzA1 CYS 204 HB3 0.02 -0.05 0.23 -0.04 2.97 3.14 3kwzA1 GLY 205 H 0.05 0.44 -0.21 -0.55 8.43 8.16 3kwzA1 GLY 205 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 3kwzA1 GLY 205 HA3 0.01 0.19 0.54 -0.51 4.01 4.24 3kwzA1 ILE 206 H 0.04 0.24 -0.35 -0.55 8.25 7.63 3kwzA1 ILE 206 HA -0.07 0.19 0.04 -0.75 4.18 3.59 3kwzA1 ILE 206 HB 0.04 0.20 0.02 -0.04 1.89 2.11 3kwzA1 ILE 206 HG12 -0.72 -0.00 -0.07 -0.04 1.49 0.66 3kwzA1 ILE 206 HG13 -0.49 -0.02 -0.09 -0.04 1.21 0.57 3kwzA1 ILE 206 HG23 0.12 -0.03 -0.05 -0.04 0.93 0.93 3kwzA1 ILE 206 HD13 -0.09 0.01 -0.12 -0.04 0.88 0.64 3kwzA1 ALA 207 H -0.01 0.02 -0.32 -0.55 8.40 7.54 3kwzA1 ALA 207 HA -0.10 0.22 0.54 -0.75 4.34 4.25 3kwzA1 ALA 207 HB3 0.01 0.02 -0.25 -0.04 1.41 1.15 3kwzA1 ASN 208 H -0.02 0.62 -0.22 -0.55 8.53 8.36 3kwzA1 ASN 208 HA -0.00 -0.06 0.64 -0.75 4.76 4.58 3kwzA1 ASN 208 HB2 -0.01 0.29 0.17 -0.04 2.88 3.29 3kwzA1 ASN 208 HB3 -0.00 0.02 -0.02 -0.04 2.79 2.75 3kwzA1 ASN 208 HD21 0.01 -0.11 -0.04 -0.04 7.03 6.86 3kwzA1 ASN 208 HD22 0.01 0.36 0.13 -0.04 7.74 8.20 3kwzA1 LEU 209 H -0.03 0.19 -0.13 -0.55 8.37 7.85 3kwzA1 LEU 209 HA -0.02 0.17 0.47 -0.75 4.35 4.21 3kwzA1 LEU 209 HB2 -0.01 0.07 -0.14 -0.04 1.64 1.53 3kwzA1 LEU 209 HB3 0.00 -0.08 0.15 -0.04 1.64 1.67 3kwzA1 LEU 209 HG -0.02 -0.06 0.01 -0.04 1.64 1.52 3kwzA1 LEU 209 HD13 -0.09 0.02 0.04 -0.04 0.93 0.86 3kwzA1 LEU 209 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 3kwzA1 ALA 210 H -0.01 0.22 -0.04 -0.55 8.40 8.02 3kwzA1 ALA 210 HA 0.01 0.44 1.01 -0.75 4.34 5.05 3kwzA1 ALA 210 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 3kwzA1 SER 211 H 0.10 0.63 0.38 -0.55 8.46 9.03 3kwzA1 SER 211 HA 0.01 0.24 0.93 -0.75 4.49 4.92 3kwzA1 SER 211 HB2 0.12 0.07 -0.04 -0.04 3.95 4.06 3kwzA1 SER 211 HB3 0.06 -0.02 -0.28 -0.04 3.93 3.66 3kwzA1 PHE 212 H -0.46 0.55 0.36 -0.55 8.34 8.25 3kwzA1 PHE 212 HA -0.12 0.11 0.74 -0.75 4.62 4.59 3kwzA1 PHE 212 HB2 -0.09 0.20 0.08 -0.04 3.15 3.30 3kwzA1 PHE 212 HB3 -0.03 0.03 0.02 -0.04 3.06 3.04 3kwzA1 PHE 212 HD2 -0.03 0.09 -0.30 -0.04 7.28 7.00 3kwzA1 PHE 212 HE2 -0.01 -0.02 -0.17 -0.04 7.38 7.14 3kwzA1 PHE 212 HZ -0.00 -0.01 -0.12 -0.04 7.32 7.15 3kwzA1 PRO 213 HA -0.38 0.11 0.90 -0.51 4.44 4.56 3kwzA1 PRO 213 HB2 -0.20 0.12 -0.07 -0.04 2.28 2.10 3kwzA1 PRO 213 HB3 -0.89 -0.08 0.06 -0.04 2.02 1.07 3kwzA1 PRO 213 HG2 -0.11 0.14 -0.08 -0.04 2.03 1.93 3kwzA1 PRO 213 HG3 -0.21 -0.04 -0.19 -0.04 2.03 1.54 3kwzA1 PRO 213 HD2 -0.01 0.26 0.17 -0.04 3.68 4.05 3kwzA1 PRO 213 HD3 -0.42 0.03 0.11 -0.04 3.65 3.32 3kwzA1 LYS 214 H -0.07 0.50 0.07 -0.55 8.42 8.36 3kwzA1 LYS 214 HA 0.06 0.18 0.66 -0.75 4.32 4.46 3kwzA1 LYS 214 HB2 -0.04 -0.09 -0.34 -0.04 1.87 1.37 3kwzA1 LYS 214 HB3 -0.00 0.06 -0.15 -0.04 1.79 1.66 3kwzA1 LYS 214 HG2 0.04 0.07 -0.11 -0.04 1.46 1.42 3kwzA1 LYS 214 HG3 -0.02 -0.04 -0.29 -0.04 1.46 1.07 3kwzA1 LYS 214 HD2 -0.13 0.00 -0.26 -0.04 1.69 1.26 3kwzA1 LYS 214 HD3 -0.11 -0.11 -0.27 -0.04 1.68 1.15 3kwzA1 LYS 214 HE2 -0.03 0.04 -0.09 -0.04 2.99 2.87 3kwzA1 LYS 214 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 3kwzA1 MET 215 H 0.02 0.33 0.00 -0.55 8.47 8.28 3kwzA1 MET 215 HA -0.00 0.06 0.48 -0.75 4.52 4.31 3kwzA1 MET 215 HB2 -0.01 0.03 -0.37 -0.04 2.15 1.76 3kwzA1 MET 215 HB3 -0.01 0.07 -0.04 -0.04 2.03 2.01 3kwzA1 MET 215 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.56 3kwzA1 MET 215 HG3 -0.00 0.13 0.02 -0.04 2.56 2.67 3kwzA1 MET 215 HE3 0.00 0.09 0.02 -0.04 2.10 2.16