============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 8 1.000 24.687 61.959 106.979 -99.200 -91.000 PHE 24 1.000 18.164 61.334 109.731 -99.200 -91.000 PHE 32 1.000 30.331 56.644 112.715 -99.200 -91.000 PHE 64 1.000 47.148 65.219 113.868 -99.200 -91.000 PHE 67 1.000 53.123 72.061 114.708 -99.200 -91.000 PHE 102 1.000 44.399 72.696 111.943 -99.200 -91.000 HIS 111 0.900 55.504 76.269 102.285 -99.200 -91.000 PHE 117 1.000 61.222 66.554 109.236 -99.200 -91.000 PHE 122 1.000 51.825 63.378 106.079 -99.200 -91.000 PHE 127 1.000 51.964 51.855 112.591 -99.200 -91.000 HIS 131 0.900 48.748 48.459 112.124 -99.200 -91.000 PHE 137 1.000 50.415 64.880 102.696 -99.200 -91.000 PHE 146 1.000 51.017 80.768 102.870 -99.200 -91.000 TYR 147 0.840 53.939 72.949 104.610 -99.200 -91.000 PHE 171 1.000 32.792 69.537 96.640 -99.200 -91.000 TRP 172 1.040 34.916 76.003 105.013 -99.200 -91.000 TRP6 172 1.020 33.361 77.722 104.666 -99.200 -91.000 HIS 173 0.900 39.020 73.942 104.953 -99.200 -91.000 TRP 175 1.040 36.372 79.706 101.562 -99.200 -91.000 TRP6 175 1.020 34.862 81.396 100.869 -99.200 -91.000 PHE 183 1.000 37.044 67.168 94.357 -99.200 -91.000 TYR 189 0.840 49.087 60.059 93.603 -99.200 -91.000 HIS 192 0.900 36.620 61.054 103.573 -99.200 -91.000 HIS 194 0.900 36.130 66.070 105.635 -99.200 -91.000 TYR 212 0.840 28.086 71.239 97.202 -99.200 -91.000 PHE 216 1.000 28.787 66.079 93.679 -99.200 -91.000 TYR 223 0.840 36.269 59.968 95.598 -99.200 -91.000 TYR 226 0.840 32.924 55.413 102.052 -99.200 -91.000 PHE 229 1.000 25.974 65.561 104.099 -99.200 -91.000 TRP 252 1.040 26.866 60.918 91.431 -99.200 -91.000 TRP6 252 1.020 29.168 61.367 91.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kwsB1 ASP 48 HA 0.04 -0.03 0.09 -0.75 4.63 3.98 3kwsB1 LEU 49 H 0.05 0.17 0.05 -0.55 8.37 8.10 3kwsB1 LEU 49 HA 0.10 -0.01 0.44 -0.75 4.35 4.12 3kwsB1 LEU 49 HB2 0.09 -0.01 0.11 -0.04 1.64 1.78 3kwsB1 LEU 49 HB3 0.24 -0.05 0.03 -0.04 1.64 1.83 3kwsB1 LEU 49 HG 0.28 0.14 -0.17 -0.04 1.64 1.85 3kwsB1 LEU 49 HD13 0.06 0.01 -0.11 -0.04 0.93 0.85 3kwsB1 LEU 49 HD23 0.26 0.01 -0.15 -0.04 0.89 0.97 3kwsB1 GLU 50 H 0.06 0.10 0.16 -0.55 8.60 8.38 3kwsB1 GLU 50 HA 0.08 0.06 0.54 -0.75 4.29 4.22 3kwsB1 GLU 50 HB2 -0.02 0.03 0.07 -0.04 2.09 2.13 3kwsB1 GLU 50 HB3 -0.08 0.01 0.04 -0.04 1.99 1.91 3kwsB1 GLU 50 HG2 -0.18 -0.04 -0.63 -0.04 2.34 1.45 3kwsB1 GLU 50 HG3 -0.09 -0.01 -0.04 -0.04 2.34 2.16 3kwsB1 LEU 51 H -0.45 0.16 0.11 -0.55 8.37 7.63 3kwsB1 LEU 51 HA -1.11 0.15 0.66 -0.75 4.35 3.30 3kwsB1 LEU 51 HB2 -2.81 0.06 0.04 -0.04 1.64 -1.11 3kwsB1 LEU 51 HB3 -0.80 -0.01 0.17 -0.04 1.64 0.96 3kwsB1 LEU 51 HG -0.47 -0.05 -0.30 -0.04 1.64 0.78 3kwsB1 LEU 51 HD13 -0.90 -0.00 -0.10 -0.04 0.93 -0.11 3kwsB1 LEU 51 HD23 -0.35 -0.01 -0.14 -0.04 0.89 0.35 3kwsB1 LYS 52 H -0.34 0.31 -0.01 -0.55 8.42 7.83 3kwsB1 LYS 52 HA -0.16 0.00 0.69 -0.75 4.32 4.09 3kwsB1 LYS 52 HB2 -0.37 0.15 0.11 -0.04 1.87 1.71 3kwsB1 LYS 52 HB3 -0.40 0.00 -0.09 -0.04 1.79 1.25 3kwsB1 LYS 52 HG2 -0.24 0.00 -0.13 -0.04 1.46 1.04 3kwsB1 LYS 52 HG3 -0.27 0.02 -0.26 -0.04 1.46 0.91 3kwsB1 LYS 52 HD2 -0.29 0.00 -0.07 -0.04 1.69 1.29 3kwsB1 LYS 52 HD3 -0.45 0.19 -0.29 -0.04 1.68 1.09 3kwsB1 LYS 52 HE2 -1.40 -0.13 -0.24 -0.04 2.99 1.17 3kwsB1 LYS 52 HE3 -0.48 -0.05 -0.10 -0.04 2.99 2.32 3kwsB1 LEU 53 H -0.08 0.31 0.13 -0.55 8.37 8.18 3kwsB1 LEU 53 HA 0.08 0.25 0.57 -0.75 4.35 4.50 3kwsB1 LEU 53 HB2 -0.07 0.06 0.15 -0.04 1.64 1.74 3kwsB1 LEU 53 HB3 0.03 -0.01 0.06 -0.04 1.64 1.67 3kwsB1 LEU 53 HG -0.09 0.04 -0.08 -0.04 1.64 1.48 3kwsB1 LEU 53 HD13 0.08 0.01 0.00 -0.04 0.93 0.98 3kwsB1 LEU 53 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.91 3kwsB1 SER 54 H 0.21 0.54 0.46 -0.55 8.46 9.12 3kwsB1 SER 54 HA 0.00 0.24 0.82 -0.75 4.49 4.80 3kwsB1 SER 54 HB2 0.08 0.09 -0.21 -0.04 3.95 3.86 3kwsB1 SER 54 HB3 0.22 -0.04 -0.27 -0.04 3.93 3.80 3kwsB1 PHE 55 H 0.13 0.67 0.25 -0.55 8.34 8.83 3kwsB1 PHE 55 HA 0.03 0.05 1.26 -0.75 4.62 5.21 3kwsB1 PHE 55 HB2 0.04 0.06 0.08 -0.04 3.15 3.30 3kwsB1 PHE 55 HB3 -0.01 0.14 0.03 -0.04 3.06 3.18 3kwsB1 PHE 55 HD2 -0.26 0.07 -0.09 -0.04 7.28 6.96 3kwsB1 PHE 55 HE2 -0.67 0.00 -0.08 -0.04 7.38 6.59 3kwsB1 PHE 55 HZ -0.19 -0.00 -0.10 -0.04 7.32 6.98 3kwsB1 GLN 56 H 0.15 0.43 0.26 -0.55 8.47 8.76 3kwsB1 GLN 56 HA -0.06 0.32 0.81 -0.75 4.36 4.68 3kwsB1 GLN 56 HB2 0.01 0.01 0.20 -0.04 2.15 2.33 3kwsB1 GLN 56 HB3 -0.02 -0.14 0.14 -0.04 2.02 1.96 3kwsB1 GLN 56 HG2 0.02 0.12 0.08 -0.04 2.40 2.58 3kwsB1 GLN 56 HG3 0.05 0.13 0.06 -0.04 2.39 2.58 3kwsB1 GLN 56 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.81 3kwsB1 GLN 56 HE22 0.10 0.05 -0.09 -0.04 7.69 7.70 3kwsB1 GLU 57 H -0.11 0.27 0.22 -0.55 8.60 8.44 3kwsB1 GLU 57 HA 0.26 0.14 0.16 -0.75 4.29 4.09 3kwsB1 GLU 57 HB2 -0.07 0.03 0.11 -0.04 2.09 2.11 3kwsB1 GLU 57 HB3 0.02 -0.05 0.10 -0.04 1.99 2.02 3kwsB1 GLU 57 HG2 0.13 0.01 -0.12 -0.04 2.34 2.32 3kwsB1 GLU 57 HG3 0.40 0.04 0.03 -0.04 2.34 2.77 3kwsB1 GLY 58 H -0.00 0.02 -0.23 -0.55 8.43 7.67 3kwsB1 GLY 58 HA2 -0.00 0.17 0.51 -0.51 4.01 4.17 3kwsB1 GLY 58 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.71 3kwsB1 ILE 59 H -0.04 0.41 -0.38 -0.55 8.25 7.70 3kwsB1 ILE 59 HA -0.16 0.05 0.26 -0.75 4.18 3.58 3kwsB1 ILE 59 HB -0.44 0.09 0.09 -0.04 1.89 1.60 3kwsB1 ILE 59 HG12 -0.06 -0.03 0.00 -0.04 1.49 1.35 3kwsB1 ILE 59 HG13 -0.11 -0.08 0.13 -0.04 1.21 1.11 3kwsB1 ILE 59 HG23 -1.09 -0.02 -0.16 -0.04 0.93 -0.37 3kwsB1 ILE 59 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.68 3kwsB1 ALA 60 H -0.04 0.11 -0.07 -0.55 8.40 7.85 3kwsB1 ALA 60 HA -0.33 0.05 0.44 -0.75 4.34 3.74 3kwsB1 ALA 60 HB3 0.11 0.01 0.08 -0.04 1.41 1.57 3kwsB1 PRO 61 HA -0.19 0.10 0.64 -0.51 4.44 4.48 3kwsB1 PRO 61 HB2 -0.22 0.01 -0.08 -0.04 2.28 1.95 3kwsB1 PRO 61 HB3 -0.21 -0.10 0.07 -0.04 2.02 1.74 3kwsB1 PRO 61 HG2 -1.08 0.07 0.03 -0.04 2.03 1.01 3kwsB1 PRO 61 HG3 -0.49 -0.07 -0.12 -0.04 2.03 1.31 3kwsB1 PRO 61 HD2 -1.95 0.11 0.22 -0.04 3.68 2.01 3kwsB1 PRO 61 HD3 -0.61 0.14 0.11 -0.04 3.65 3.25 3kwsB1 GLY 62 H -0.09 0.15 0.08 -0.55 8.43 8.03 3kwsB1 GLY 62 HA2 -0.04 -0.04 0.25 -0.51 4.01 3.68 3kwsB1 GLY 62 HA3 -0.04 0.17 0.54 -0.51 4.01 4.16 3kwsB1 GLU 63 H -0.01 0.12 0.13 -0.55 8.60 8.29 3kwsB1 GLU 63 HA -0.02 0.22 0.75 -0.75 4.29 4.48 3kwsB1 GLU 63 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 3kwsB1 GLU 63 HB3 -0.01 0.03 0.14 -0.04 1.99 2.12 3kwsB1 GLU 63 HG2 -0.01 -0.08 -0.04 -0.04 2.34 2.17 3kwsB1 GLU 63 HG3 -0.01 0.03 0.02 -0.04 2.34 2.33 3kwsB1 SER 64 H -0.01 0.14 -0.06 -0.55 8.46 7.98 3kwsB1 SER 64 HA -0.00 0.24 0.54 -0.75 4.49 4.51 3kwsB1 SER 64 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 3kwsB1 SER 64 HB3 -0.01 0.15 -0.11 -0.04 3.93 3.92 3kwsB1 LEU 65 H -0.01 0.20 0.11 -0.55 8.37 8.13 3kwsB1 LEU 65 HA -0.02 0.16 0.41 -0.75 4.35 4.14 3kwsB1 LEU 65 HB2 -0.02 0.02 0.10 -0.04 1.64 1.71 3kwsB1 LEU 65 HB3 -0.04 -0.02 0.13 -0.04 1.64 1.66 3kwsB1 LEU 65 HG -0.18 0.05 -0.20 -0.04 1.64 1.27 3kwsB1 LEU 65 HD13 -0.31 0.01 -0.01 -0.04 0.93 0.58 3kwsB1 LEU 65 HD23 -0.10 0.02 -0.07 -0.04 0.89 0.70 3kwsB1 ASN 66 H -0.03 0.06 -0.09 -0.55 8.53 7.92 3kwsB1 ASN 66 HA -0.05 0.20 0.28 -0.75 4.76 4.43 3kwsB1 ASN 66 HB2 -0.02 -0.09 0.06 -0.04 2.88 2.80 3kwsB1 ASN 66 HB3 -0.02 0.07 -0.02 -0.04 2.79 2.77 3kwsB1 ASN 66 HD21 -0.03 0.08 0.00 -0.04 7.03 7.04 3kwsB1 ASN 66 HD22 -0.02 -0.07 0.02 -0.04 7.74 7.62 3kwsB1 GLU 67 H -0.01 -0.03 -0.37 -0.55 8.60 7.65 3kwsB1 GLU 67 HA 0.02 0.11 0.50 -0.75 4.29 4.17 3kwsB1 GLU 67 HB2 -0.00 -0.17 0.15 -0.04 2.09 2.03 3kwsB1 GLU 67 HB3 0.02 0.07 0.07 -0.04 1.99 2.11 3kwsB1 GLU 67 HG2 0.01 0.10 0.02 -0.04 2.34 2.43 3kwsB1 GLU 67 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.26 3kwsB1 LYS 68 H 0.00 0.38 -0.16 -0.55 8.42 8.08 3kwsB1 LYS 68 HA 0.04 0.19 0.38 -0.75 4.32 4.18 3kwsB1 LYS 68 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 3kwsB1 LYS 68 HB3 0.08 -0.05 -0.04 -0.04 1.79 1.74 3kwsB1 LYS 68 HG2 -0.03 0.17 -0.36 -0.04 1.46 1.20 3kwsB1 LYS 68 HG3 -0.01 -0.11 -0.14 -0.04 1.46 1.16 3kwsB1 LYS 68 HD2 0.04 -0.15 -0.15 -0.04 1.69 1.39 3kwsB1 LYS 68 HD3 0.08 0.12 -0.00 -0.04 1.68 1.84 3kwsB1 LYS 68 HE2 -0.01 0.14 -0.09 -0.04 2.99 2.99 3kwsB1 LYS 68 HE3 -0.00 -0.05 -0.21 -0.04 2.99 2.68 3kwsB1 LEU 69 H -0.02 0.43 -0.14 -0.55 8.37 8.10 3kwsB1 LEU 69 HA -0.01 0.06 0.40 -0.75 4.35 4.04 3kwsB1 LEU 69 HB2 -0.07 -0.00 0.07 -0.04 1.64 1.60 3kwsB1 LEU 69 HB3 -0.08 0.05 -0.05 -0.04 1.64 1.52 3kwsB1 LEU 69 HG -0.20 0.01 -0.03 -0.04 1.64 1.38 3kwsB1 LEU 69 HD13 -0.23 -0.01 -0.24 -0.04 0.93 0.41 3kwsB1 LEU 69 HD23 -0.33 -0.00 -0.13 -0.04 0.89 0.39 3kwsB1 ASP 70 H 0.03 0.36 -0.23 -0.55 8.40 8.01 3kwsB1 ASP 70 HA 0.00 0.03 0.44 -0.75 4.63 4.36 3kwsB1 ASP 70 HB2 0.06 0.09 0.17 -0.04 2.71 2.99 3kwsB1 ASP 70 HB3 0.03 -0.08 -0.01 -0.04 2.70 2.60 3kwsB1 PHE 71 H 0.20 0.41 -0.27 -0.55 8.34 8.13 3kwsB1 PHE 71 HA 0.01 -0.04 0.31 -0.75 4.62 4.14 3kwsB1 PHE 71 HB2 0.02 0.02 0.13 -0.04 3.15 3.28 3kwsB1 PHE 71 HB3 0.06 0.23 0.20 -0.04 3.06 3.50 3kwsB1 PHE 71 HD2 0.10 0.02 0.04 -0.04 7.28 7.40 3kwsB1 PHE 71 HE2 0.08 -0.06 0.01 -0.04 7.38 7.37 3kwsB1 PHE 71 HZ 0.04 -0.00 0.05 -0.04 7.32 7.36 3kwsB1 GLU 73 HA -0.07 -0.03 0.34 -0.75 4.29 3.78 3kwsB1 GLU 73 HB2 -0.03 0.07 0.13 -0.04 2.09 2.21 3kwsB1 GLU 73 HB3 -0.04 -0.09 0.00 -0.04 1.99 1.82 3kwsB1 GLU 73 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 3kwsB1 GLU 73 HG3 -0.04 0.18 0.04 -0.04 2.34 2.49 3kwsB1 LYS 74 H -0.09 0.63 -0.74 -0.55 8.42 7.66 3kwsB1 LYS 74 HA -0.09 -0.02 0.47 -0.75 4.32 3.92 3kwsB1 LEU 75 H -0.19 0.38 0.13 -0.55 8.37 8.15 3kwsB1 LEU 75 HA -0.12 0.12 0.72 -0.75 4.35 4.32 3kwsB1 LEU 75 HB2 -0.17 0.02 -0.03 -0.04 1.64 1.41 3kwsB1 LEU 75 HB3 -0.09 -0.07 0.08 -0.04 1.64 1.52 3kwsB1 LEU 75 HG -0.49 0.15 0.01 -0.04 1.64 1.28 3kwsB1 LEU 75 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 3kwsB1 LEU 75 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.69 3kwsB1 GLY 76 H -0.10 0.47 -0.39 -0.55 8.43 7.86 3kwsB1 GLY 76 HA2 -0.07 0.11 0.29 -0.51 4.01 3.82 3kwsB1 GLY 76 HA3 -0.07 0.01 0.40 -0.51 4.01 3.83 3kwsB1 VAL 77 H -0.18 0.07 -0.29 -0.55 8.24 7.29 3kwsB1 VAL 77 HA -0.19 0.02 0.65 -0.75 4.13 3.85 3kwsB1 VAL 77 HB -0.49 0.06 -0.05 -0.04 2.12 1.59 3kwsB1 VAL 77 HG13 -0.78 -0.02 -0.32 -0.04 0.97 -0.20 3kwsB1 VAL 77 HG23 -0.56 -0.02 -0.18 -0.04 0.95 0.15 3kwsB1 VAL 78 H -0.04 0.26 0.22 -0.55 8.24 8.13 3kwsB1 VAL 78 HA -0.01 0.37 0.81 -0.75 4.13 4.54 3kwsB1 VAL 78 HB 0.07 -0.04 0.09 -0.04 2.12 2.20 3kwsB1 VAL 78 HG13 -0.03 0.08 -0.09 -0.04 0.97 0.89 3kwsB1 VAL 78 HG23 0.08 -0.02 -0.04 -0.04 0.95 0.93 3kwsB1 GLY 79 H -0.00 0.22 0.16 -0.55 8.43 8.25 3kwsB1 GLY 79 HA2 -0.12 0.46 1.01 -0.51 4.01 4.86 3kwsB1 GLY 79 HA3 -0.24 -0.08 0.26 -0.51 4.01 3.44 3kwsB1 PHE 80 H -0.01 0.52 0.32 -0.55 8.34 8.62 3kwsB1 PHE 80 HA 0.01 0.19 0.90 -0.75 4.62 4.96 3kwsB1 PHE 80 HB2 -0.02 0.07 -0.21 -0.04 3.15 2.94 3kwsB1 PHE 80 HB3 -0.04 0.04 -0.09 -0.04 3.06 2.93 3kwsB1 PHE 80 HD2 0.02 0.05 -0.12 -0.04 7.28 7.19 3kwsB1 PHE 80 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 3kwsB1 PHE 80 HZ 0.01 -0.07 -0.07 -0.04 7.32 7.15 3kwsB1 GLU 81 H -0.35 0.61 0.17 -0.55 8.60 8.48 3kwsB1 GLU 81 HA -0.26 0.44 0.95 -0.75 4.29 4.67 3kwsB1 GLU 81 HB2 0.02 -0.08 -0.20 -0.04 2.09 1.79 3kwsB1 GLU 81 HB3 -0.01 -0.09 -0.10 -0.04 1.99 1.76 3kwsB1 GLU 81 HG2 -0.01 -0.11 -0.23 -0.04 2.34 1.95 3kwsB1 GLU 81 HG3 -0.04 0.28 -0.27 -0.04 2.34 2.28 3kwsB1 PRO 82 HA -0.28 -0.04 0.85 -0.51 4.44 4.47 3kwsB1 PRO 82 HB2 -0.03 0.19 0.02 -0.04 2.28 2.42 3kwsB1 PRO 82 HB3 -0.08 -0.02 0.07 -0.04 2.02 1.95 3kwsB1 PRO 82 HG2 -0.05 0.03 -0.04 -0.04 2.03 1.93 3kwsB1 PRO 82 HG3 0.03 0.04 -0.01 -0.04 2.03 2.06 3kwsB1 PRO 82 HD2 -0.18 0.33 0.29 -0.04 3.68 4.08 3kwsB1 PRO 82 HD3 -0.44 0.20 -0.03 -0.04 3.65 3.34 3kwsB1 GLY 83 H -0.05 0.05 0.18 -0.55 8.43 8.06 3kwsB1 GLY 83 HA2 -0.01 0.17 0.72 -0.51 4.01 4.39 3kwsB1 GLY 83 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.82 3kwsB1 GLY 84 H 0.02 0.42 -0.15 -0.55 8.43 8.17 3kwsB1 GLY 84 HA2 0.02 0.07 0.41 -0.51 4.01 3.99 3kwsB1 GLY 84 HA3 0.04 0.39 0.34 -0.51 4.01 4.27 3kwsB1 GLY 85 H -0.00 0.02 -0.18 -0.55 8.43 7.72 3kwsB1 GLY 85 HA2 -0.00 0.08 0.47 -0.51 4.01 4.05 3kwsB1 GLY 85 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 3kwsB1 GLY 86 H 0.01 0.16 0.24 -0.55 8.43 8.28 3kwsB1 GLY 86 HA2 0.01 -0.02 0.34 -0.51 4.01 3.82 3kwsB1 GLY 86 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 3kwsB1 LEU 87 H 0.02 0.52 -0.35 -0.55 8.37 8.01 3kwsB1 LEU 87 HA 0.02 0.08 0.09 -0.75 4.35 3.80 3kwsB1 LEU 87 HB2 0.02 0.13 0.03 -0.04 1.64 1.78 3kwsB1 LEU 87 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 3kwsB1 LEU 87 HG 0.02 -0.06 -0.21 -0.04 1.64 1.35 3kwsB1 LEU 87 HD13 0.03 0.03 -0.09 -0.04 0.93 0.87 3kwsB1 LEU 87 HD23 0.01 0.02 -0.15 -0.04 0.89 0.74 3kwsB1 ALA 88 H 0.01 0.10 -0.18 -0.55 8.40 7.78 3kwsB1 ALA 88 HA 0.01 0.10 0.39 -0.75 4.34 4.10 3kwsB1 ALA 88 HB3 0.01 0.02 0.06 -0.04 1.41 1.47 3kwsB1 GLY 89 H 0.01 0.17 -0.23 -0.55 8.43 7.84 3kwsB1 GLY 89 HA2 0.01 0.05 0.43 -0.51 4.01 4.00 3kwsB1 GLY 89 HA3 0.01 0.03 0.32 -0.51 4.01 3.85 3kwsB1 ARG 90 H 0.02 0.49 -0.49 -0.55 8.46 7.93 3kwsB1 ARG 90 HA 0.02 0.07 0.80 -0.75 4.34 4.47 3kwsB1 ARG 90 HB2 0.04 0.17 0.02 -0.04 1.90 2.08 3kwsB1 ARG 90 HB3 0.05 -0.11 0.10 -0.04 1.80 1.80 3kwsB1 ARG 90 HG2 0.03 -0.04 -0.13 -0.04 1.67 1.49 3kwsB1 ARG 90 HG3 0.02 0.21 -0.16 -0.04 1.67 1.71 3kwsB1 ARG 90 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.12 3kwsB1 ARG 90 HD3 0.05 0.06 -0.11 -0.04 3.22 3.18 3kwsB1 VAL 91 H 0.02 0.42 -0.11 -0.55 8.24 8.02 3kwsB1 VAL 91 HA 0.03 0.08 0.36 -0.75 4.13 3.84 3kwsB1 VAL 91 HB 0.02 0.02 0.17 -0.04 2.12 2.28 3kwsB1 VAL 91 HG13 0.02 0.00 -0.13 -0.04 0.97 0.83 3kwsB1 VAL 91 HG23 0.02 0.05 0.09 -0.04 0.95 1.07 3kwsB1 ASN 92 H 0.01 0.16 -0.13 -0.55 8.53 8.03 3kwsB1 ASN 92 HA 0.01 0.11 0.48 -0.75 4.76 4.60 3kwsB1 ASN 92 HB2 0.01 0.00 0.07 -0.04 2.88 2.92 3kwsB1 ASN 92 HB3 0.00 0.02 -0.05 -0.04 2.79 2.72 3kwsB1 ASN 92 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 3kwsB1 ASN 92 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 3kwsB1 GLU 93 H 0.01 0.12 -0.22 -0.55 8.60 7.96 3kwsB1 GLU 93 HA -0.00 0.02 0.40 -0.75 4.29 3.96 3kwsB1 GLU 93 HB2 0.01 -0.00 0.12 -0.04 2.09 2.17 3kwsB1 GLU 93 HB3 0.02 0.13 0.15 -0.04 1.99 2.25 3kwsB1 GLU 93 HG2 -0.00 0.01 -0.29 -0.04 2.34 2.02 3kwsB1 GLU 93 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.27 3kwsB1 ILE 94 H 0.02 0.65 -0.17 -0.55 8.25 8.21 3kwsB1 ILE 94 HA -0.04 0.01 0.40 -0.75 4.18 3.79 3kwsB1 ILE 94 HB 0.06 0.12 0.13 -0.04 1.89 2.15 3kwsB1 ILE 94 HG12 0.14 -0.07 -0.03 -0.04 1.49 1.50 3kwsB1 ILE 94 HG13 0.07 0.01 0.04 -0.04 1.21 1.29 3kwsB1 ILE 94 HG23 0.11 0.00 -0.10 -0.04 0.93 0.90 3kwsB1 ILE 94 HD13 0.16 -0.00 -0.07 -0.04 0.88 0.93 3kwsB1 LYS 95 H 0.01 0.64 0.03 -0.55 8.42 8.55 3kwsB1 LYS 95 HA 0.00 0.00 0.35 -0.75 4.32 3.92 3kwsB1 LYS 95 HB2 0.01 0.11 0.21 -0.04 1.87 2.15 3kwsB1 LYS 95 HB3 0.00 -0.05 -0.12 -0.04 1.79 1.57 3kwsB1 LYS 95 HG2 0.01 0.02 0.07 -0.04 1.46 1.51 3kwsB1 LYS 95 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 3kwsB1 LYS 95 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.56 3kwsB1 LYS 95 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.56 3kwsB1 LYS 95 HE2 0.01 -0.07 0.01 -0.04 2.99 2.89 3kwsB1 LYS 95 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 3kwsB1 GLN 96 H -0.01 0.59 -0.22 -0.55 8.47 8.29 3kwsB1 GLN 96 HA -0.01 0.03 0.50 -0.75 4.36 4.12 3kwsB1 GLN 96 HB2 -0.01 0.07 0.12 -0.04 2.15 2.29 3kwsB1 GLN 96 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.94 3kwsB1 GLN 96 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.35 3kwsB1 GLN 96 HG3 -0.00 0.14 0.11 -0.04 2.39 2.59 3kwsB1 GLN 96 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 3kwsB1 GLN 96 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 3kwsB1 ALA 97 H -0.04 0.47 -0.14 -0.55 8.40 8.14 3kwsB1 ALA 97 HA -0.05 -0.01 0.44 -0.75 4.34 3.97 3kwsB1 ALA 97 HB3 -0.10 -0.02 0.06 -0.04 1.41 1.30 3kwsB1 LEU 98 H -0.06 0.40 -0.27 -0.55 8.37 7.90 3kwsB1 LEU 98 HA -0.07 0.09 0.62 -0.75 4.35 4.23 3kwsB1 LEU 98 HB2 -0.03 0.01 0.06 -0.04 1.64 1.65 3kwsB1 LEU 98 HB3 -0.03 0.14 0.07 -0.04 1.64 1.78 3kwsB1 LEU 98 HG -0.11 0.07 -0.05 -0.04 1.64 1.51 3kwsB1 LEU 98 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.77 3kwsB1 LEU 98 HD23 -0.16 -0.01 -0.23 -0.04 0.89 0.46 3kwsB1 ASN 99 H -0.03 0.26 -0.25 -0.55 8.53 7.96 3kwsB1 ASN 99 HA -0.01 0.00 0.47 -0.75 4.76 4.46 3kwsB1 ASN 99 HB2 -0.01 0.00 0.18 -0.04 2.88 3.01 3kwsB1 ASN 99 HB3 -0.02 0.00 0.17 -0.04 2.79 2.91 3kwsB1 ASN 99 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.96 3kwsB1 ASN 99 HD22 -0.01 0.04 0.10 -0.04 7.74 7.83 3kwsB1 GLY 100 H -0.01 0.14 0.25 -0.55 8.43 8.26 3kwsB1 GLY 100 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.82 3kwsB1 GLY 100 HA3 -0.01 0.05 0.46 -0.51 4.01 3.99 3kwsB1 ARG 101 H -0.02 0.56 -0.20 -0.55 8.46 8.25 3kwsB1 ARG 101 HA -0.02 0.12 0.90 -0.75 4.34 4.59 3kwsB1 ARG 101 HB2 -0.03 0.10 0.04 -0.04 1.90 1.97 3kwsB1 ARG 101 HB3 -0.03 -0.03 -0.04 -0.04 1.80 1.66 3kwsB1 ARG 101 HG2 -0.03 -0.06 -0.14 -0.04 1.67 1.39 3kwsB1 ARG 101 HG3 -0.04 0.15 -0.27 -0.04 1.67 1.47 3kwsB1 ARG 101 HD2 -0.07 -0.04 -0.02 -0.04 3.22 3.05 3kwsB1 ARG 101 HD3 -0.05 -0.01 -0.09 -0.04 3.22 3.03 3kwsB1 ASN 102 H -0.02 0.16 0.07 -0.55 8.53 8.19 3kwsB1 ASN 102 HA -0.01 0.11 0.55 -0.75 4.76 4.66 3kwsB1 ASN 102 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.88 3kwsB1 ASN 102 HB3 -0.03 0.02 0.18 -0.04 2.79 2.93 3kwsB1 ASN 102 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 3kwsB1 ASN 102 HD22 -0.03 0.00 0.05 -0.04 7.74 7.72 3kwsB1 ILE 103 H -0.01 0.49 -0.53 -0.55 8.25 7.65 3kwsB1 ILE 103 HA 0.01 0.24 0.69 -0.75 4.18 4.36 3kwsB1 ILE 103 HB -0.04 -0.07 -0.10 -0.04 1.89 1.65 3kwsB1 ILE 103 HG12 -0.04 0.30 -0.01 -0.04 1.49 1.70 3kwsB1 ILE 103 HG13 -0.04 -0.21 -0.50 -0.04 1.21 0.42 3kwsB1 ILE 103 HG23 0.01 -0.04 -0.38 -0.04 0.93 0.49 3kwsB1 ILE 103 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 3kwsB1 LYS 104 H 0.04 0.63 0.24 -0.55 8.42 8.77 3kwsB1 LYS 104 HA 0.03 0.13 0.82 -0.75 4.32 4.55 3kwsB1 LYS 104 HB2 0.11 0.00 0.04 -0.04 1.87 1.98 3kwsB1 LYS 104 HB3 0.06 0.14 0.11 -0.04 1.79 2.05 3kwsB1 LYS 104 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 3kwsB1 LYS 104 HG3 0.05 -0.07 -0.33 -0.04 1.46 1.07 3kwsB1 LYS 104 HD2 0.11 -0.01 -0.03 -0.04 1.69 1.72 3kwsB1 LYS 104 HD3 0.07 0.08 0.01 -0.04 1.68 1.80 3kwsB1 LYS 104 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 3kwsB1 LYS 104 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.89 3kwsB1 VAL 105 H 0.04 0.19 0.14 -0.55 8.24 8.07 3kwsB1 VAL 105 HA 0.07 0.12 0.78 -0.75 4.13 4.35 3kwsB1 VAL 105 HB 0.03 0.26 0.07 -0.04 2.12 2.44 3kwsB1 VAL 105 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 3kwsB1 VAL 105 HG23 0.15 -0.05 0.04 -0.04 0.95 1.05 3kwsB1 SER 106 H -0.17 0.37 0.15 -0.55 8.46 8.27 3kwsB1 SER 106 HA -0.40 0.21 0.73 -0.75 4.49 4.28 3kwsB1 SER 106 HB2 -0.35 -0.02 0.08 -0.04 3.95 3.61 3kwsB1 SER 106 HB3 -1.10 0.03 -0.00 -0.04 3.93 2.81 3kwsB1 ALA 107 H -0.21 0.01 0.03 -0.55 8.40 7.68 3kwsB1 ALA 107 HA -0.16 0.14 0.74 -0.75 4.34 4.31 3kwsB1 ALA 107 HB3 -0.66 -0.00 -0.06 -0.04 1.41 0.65 3kwsB1 ILE 108 H -0.07 0.64 0.31 -0.55 8.25 8.58 3kwsB1 ILE 108 HA -0.05 0.32 0.80 -0.75 4.18 4.50 3kwsB1 ILE 108 HB 0.00 -0.11 0.06 -0.04 1.89 1.79 3kwsB1 ILE 108 HG12 -0.02 0.02 -0.17 -0.04 1.49 1.27 3kwsB1 ILE 108 HG13 -0.00 -0.03 -0.11 -0.04 1.21 1.02 3kwsB1 ILE 108 HG23 0.01 0.01 -0.32 -0.04 0.93 0.60 3kwsB1 ILE 108 HD13 -0.02 0.06 -0.17 -0.04 0.88 0.70 3kwsB1 CYS 109 H -0.00 0.66 0.09 -0.55 8.50 8.71 3kwsB1 CYS 109 HA 0.11 0.08 0.74 -0.75 4.58 4.75 3kwsB1 CYS 109 HB2 0.11 0.05 -0.10 -0.04 2.97 2.99 3kwsB1 CYS 109 HB3 0.05 -0.07 0.09 -0.04 2.97 3.00 3kwsB1 ALA 110 H 0.14 0.31 0.25 -0.55 8.40 8.56 3kwsB1 ALA 110 HA 0.33 0.26 0.38 -0.75 4.34 4.56 3kwsB1 ALA 110 HB3 0.08 -0.01 -0.02 -0.04 1.41 1.42 3kwsB1 GLY 111 H -0.18 0.17 0.21 -0.55 8.43 8.08 3kwsB1 GLY 111 HA2 -0.08 -0.01 0.35 -0.51 4.01 3.76 3kwsB1 GLY 111 HA3 0.01 0.00 0.59 -0.51 4.01 4.10 3kwsB1 PHE 112 H -0.04 0.03 -0.12 -0.55 8.34 7.66 3kwsB1 PHE 112 HA 0.00 0.09 0.57 -0.75 4.62 4.53 3kwsB1 PHE 112 HB2 -0.00 0.16 0.11 -0.04 3.15 3.37 3kwsB1 PHE 112 HB3 -0.01 0.04 0.02 -0.04 3.06 3.07 3kwsB1 PHE 112 HD2 0.05 0.11 -0.27 -0.04 7.28 7.13 3kwsB1 PHE 112 HE2 0.14 0.06 0.07 -0.04 7.38 7.62 3kwsB1 PHE 112 HZ 0.20 -0.02 0.07 -0.04 7.32 7.52 3kwsB1 LYS 113 H 0.16 0.17 0.17 -0.55 8.42 8.37 3kwsB1 LYS 113 HA -0.01 0.00 0.81 -0.75 4.32 4.36 3kwsB1 LYS 113 HB2 0.05 0.00 0.03 -0.04 1.87 1.91 3kwsB1 LYS 113 HB3 0.04 0.00 0.06 -0.04 1.79 1.85 3kwsB1 LYS 113 HG2 0.01 0.00 -0.03 -0.04 1.46 1.39 3kwsB1 LYS 113 HG3 0.01 0.00 0.00 -0.04 1.46 1.43 3kwsB1 LYS 113 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 3kwsB1 LYS 113 HD3 -0.07 0.16 -0.27 -0.04 1.68 1.46 3kwsB1 LYS 113 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.89 3kwsB1 LYS 113 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3kwsB1 GLY 114 H 0.11 0.08 0.11 -0.55 8.43 8.19 3kwsB1 GLY 114 HA2 0.24 -0.01 0.32 -0.51 4.01 4.05 3kwsB1 GLY 114 HA3 0.15 0.16 0.47 -0.51 4.01 4.28 3kwsB1 PHE 115 H 0.07 0.27 0.14 -0.55 8.34 8.27 3kwsB1 PHE 115 HA 0.23 0.18 0.46 -0.75 4.62 4.74 3kwsB1 PHE 115 HB2 0.18 0.22 0.21 -0.04 3.15 3.72 3kwsB1 PHE 115 HB3 0.24 0.09 -0.07 -0.04 3.06 3.28 3kwsB1 PHE 115 HD2 0.08 0.04 -0.07 -0.04 7.28 7.29 3kwsB1 PHE 115 HE2 0.05 0.05 -0.24 -0.04 7.38 7.20 3kwsB1 PHE 115 HZ 0.05 0.17 -0.49 -0.04 7.32 7.00 3kwsB1 ILE 116 H 0.15 0.30 0.21 -0.55 8.25 8.36 3kwsB1 ILE 116 HA -0.08 0.13 0.36 -0.75 4.18 3.85 3kwsB1 ILE 116 HB -0.08 0.02 0.10 -0.04 1.89 1.89 3kwsB1 ILE 116 HG12 -0.09 0.03 -0.01 -0.04 1.49 1.37 3kwsB1 ILE 116 HG13 -0.04 -0.02 0.12 -0.04 1.21 1.22 3kwsB1 ILE 116 HG23 0.17 0.03 -0.04 -0.04 0.93 1.05 3kwsB1 ILE 116 HD13 -0.15 0.02 0.03 -0.04 0.88 0.73 3kwsB1 LEU 117 H 0.06 0.14 -0.17 -0.55 8.37 7.86 3kwsB1 LEU 117 HA 0.06 0.24 0.76 -0.75 4.35 4.66 3kwsB1 LEU 117 HB2 0.23 0.04 0.00 -0.04 1.64 1.87 3kwsB1 LEU 117 HB3 0.05 -0.06 0.15 -0.04 1.64 1.73 3kwsB1 LEU 117 HG -0.04 -0.02 -0.15 -0.04 1.64 1.39 3kwsB1 LEU 117 HD13 -0.81 -0.01 -0.15 -0.04 0.93 -0.07 3kwsB1 LEU 117 HD23 0.02 0.03 -0.07 -0.04 0.89 0.84 3kwsB1 SER 118 H -0.92 0.25 -0.31 -0.55 8.46 6.94 3kwsB1 SER 118 HA -0.37 0.22 0.59 -0.75 4.49 4.17 3kwsB1 SER 118 HB2 -1.17 0.00 0.08 -0.04 3.95 2.82 3kwsB1 SER 118 HB3 -0.40 0.05 0.02 -0.04 3.93 3.56 3kwsB1 THR 119 H -0.02 0.42 0.09 -0.55 8.28 8.23 3kwsB1 THR 119 HA -0.08 0.14 0.52 -0.75 4.39 4.22 3kwsB1 THR 119 HB -0.02 -0.00 0.03 -0.04 4.32 4.28 3kwsB1 THR 119 HG23 0.01 -0.01 -0.35 -0.04 1.22 0.83 3kwsB1 ASP 120 H -0.08 0.04 -0.28 -0.55 8.40 7.53 3kwsB1 ASP 120 HA -0.03 0.24 0.74 -0.75 4.63 4.82 3kwsB1 ASP 120 HB2 -0.01 0.09 0.06 -0.04 2.71 2.81 3kwsB1 ASP 120 HB3 -0.04 -0.08 0.16 -0.04 2.70 2.70 3kwsB1 PRO 121 HA -0.02 0.14 0.33 -0.51 4.44 4.38 3kwsB1 PRO 121 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 3kwsB1 PRO 121 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 3kwsB1 PRO 121 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 3kwsB1 PRO 121 HG3 -0.03 0.11 0.08 -0.04 2.03 2.15 3kwsB1 PRO 121 HD2 -0.02 0.02 0.23 -0.04 3.68 3.87 3kwsB1 PRO 121 HD3 -0.04 0.44 0.31 -0.04 3.65 4.31 3kwsB1 ALA 122 H -0.02 0.12 -0.27 -0.55 8.40 7.68 3kwsB1 ALA 122 HA -0.01 0.13 0.47 -0.75 4.34 4.17 3kwsB1 ALA 122 HB3 -0.01 0.02 0.02 -0.04 1.41 1.39 3kwsB1 ILE 123 H -0.04 0.22 -0.22 -0.55 8.25 7.66 3kwsB1 ILE 123 HA -0.00 0.05 0.57 -0.75 4.18 4.04 3kwsB1 ILE 123 HB -0.11 0.10 0.16 -0.04 1.89 2.00 3kwsB1 ILE 123 HG12 0.03 0.01 0.03 -0.04 1.49 1.52 3kwsB1 ILE 123 HG13 -0.00 -0.07 0.01 -0.04 1.21 1.12 3kwsB1 ILE 123 HG23 -0.05 0.03 0.04 -0.04 0.93 0.90 3kwsB1 ILE 123 HD13 0.07 0.01 0.03 -0.04 0.88 0.94 3kwsB1 ARG 124 H -0.08 0.42 -0.06 -0.55 8.46 8.18 3kwsB1 ARG 124 HA -0.10 0.12 0.40 -0.75 4.34 4.00 3kwsB1 ARG 124 HB2 -0.00 0.04 0.09 -0.04 1.90 1.98 3kwsB1 ARG 124 HB3 0.01 0.03 0.05 -0.04 1.80 1.86 3kwsB1 ARG 124 HG2 -0.15 -0.12 -0.06 -0.04 1.67 1.30 3kwsB1 ARG 124 HG3 -0.09 0.02 -0.16 -0.04 1.67 1.40 3kwsB1 ARG 124 HD2 0.30 0.12 0.06 -0.04 3.22 3.66 3kwsB1 ARG 124 HD3 0.01 0.16 -0.08 -0.04 3.22 3.27 3kwsB1 LYS 125 H -0.03 0.47 -0.20 -0.55 8.42 8.10 3kwsB1 LYS 125 HA -0.05 0.11 0.46 -0.75 4.32 4.08 3kwsB1 LYS 125 HB2 -0.02 0.02 0.12 -0.04 1.87 1.96 3kwsB1 LYS 125 HB3 -0.02 0.02 0.14 -0.04 1.79 1.89 3kwsB1 LYS 125 HG2 -0.03 -0.00 -0.12 -0.04 1.46 1.26 3kwsB1 LYS 125 HG3 -0.04 0.03 0.08 -0.04 1.46 1.49 3kwsB1 LYS 125 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 3kwsB1 LYS 125 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 3kwsB1 LYS 125 HE2 -0.03 0.03 0.01 -0.04 2.99 2.95 3kwsB1 LYS 125 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.89 3kwsB1 GLU 126 H -0.02 0.27 -0.32 -0.55 8.60 7.99 3kwsB1 GLU 126 HA -0.00 0.00 0.36 -0.75 4.29 3.89 3kwsB1 GLU 126 HB2 0.01 0.00 0.16 -0.04 2.09 2.21 3kwsB1 GLU 126 HB3 0.03 0.08 0.06 -0.04 1.99 2.12 3kwsB1 GLU 126 HG2 0.05 0.00 -0.20 -0.04 2.34 2.15 3kwsB1 GLU 126 HG3 0.02 0.00 0.00 -0.04 2.34 2.32 3kwsB1 CYS 127 H 0.00 0.40 -0.30 -0.55 8.50 8.06 3kwsB1 CYS 127 HA 0.12 0.17 0.34 -0.75 4.58 4.45 3kwsB1 CYS 127 HB2 0.10 -0.15 -0.22 -0.04 2.97 2.65 3kwsB1 CYS 127 HB3 -0.05 0.22 -0.03 -0.04 2.97 3.07 3kwsB1 ASP 129 HA -0.13 -0.09 0.35 -0.75 4.63 4.00 3kwsB1 ASP 129 HB2 -0.04 -0.03 0.08 -0.04 2.71 2.68 3kwsB1 ASP 129 HB3 -0.05 -0.12 -0.06 -0.04 2.70 2.44 3kwsB1 THR 130 H -0.01 0.73 -0.43 -0.55 8.28 8.02 3kwsB1 THR 130 HA -0.00 -0.04 0.48 -0.75 4.39 4.07 3kwsB1 THR 130 HB 0.07 -0.09 0.21 -0.04 4.32 4.46 3kwsB1 THR 130 HG23 0.02 0.00 0.06 -0.04 1.22 1.26 3kwsB1 LYS 132 HA -0.19 -0.06 0.25 -0.75 4.32 3.57 3kwsB1 LYS 132 HB2 -0.34 0.13 0.07 -0.04 1.87 1.69 3kwsB1 LYS 132 HB3 -0.78 -0.04 -0.04 -0.04 1.79 0.89 3kwsB1 LYS 132 HG2 -1.22 -0.04 -0.01 -0.04 1.46 0.15 3kwsB1 LYS 132 HG3 -0.45 0.06 -0.00 -0.04 1.46 1.03 3kwsB1 LYS 132 HD2 -0.39 0.05 0.03 -0.04 1.69 1.33 3kwsB1 LYS 132 HD3 -0.86 -0.04 -0.00 -0.04 1.68 0.73 3kwsB1 LYS 132 HE2 -0.56 -0.01 0.01 -0.04 2.99 2.38 3kwsB1 LYS 132 HE3 -0.33 0.04 -0.01 -0.04 2.99 2.66 3kwsB1 GLU 133 H -0.06 0.57 -0.64 -0.55 8.60 7.93 3kwsB1 GLU 133 HA 0.00 0.00 0.50 -0.75 4.29 4.04 3kwsB1 GLU 133 HB2 -0.00 0.16 0.20 -0.04 2.09 2.41 3kwsB1 GLU 133 HB3 0.00 0.00 0.06 -0.04 1.99 2.01 3kwsB1 GLU 133 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.26 3kwsB1 GLU 133 HG3 -0.03 0.27 0.06 -0.04 2.34 2.60 3kwsB1 ILE 134 H 0.00 0.60 0.25 -0.55 8.25 8.56 3kwsB1 ILE 134 HA 0.01 -0.02 0.43 -0.75 4.18 3.85 3kwsB1 ILE 134 HB 0.04 0.06 -0.01 -0.04 1.89 1.93 3kwsB1 ILE 134 HG12 0.03 0.07 0.05 -0.04 1.49 1.60 3kwsB1 ILE 134 HG13 0.04 0.09 0.09 -0.04 1.21 1.39 3kwsB1 ILE 134 HG23 0.04 0.02 -0.13 -0.04 0.93 0.82 3kwsB1 ILE 134 HD13 0.10 0.05 -0.27 -0.04 0.88 0.71 3kwsB1 ILE 135 H 0.01 0.18 -0.26 -0.55 8.25 7.63 3kwsB1 ILE 135 HA 0.01 0.04 0.30 -0.75 4.18 3.78 3kwsB1 ILE 135 HB 0.19 0.10 0.03 -0.04 1.89 2.17 3kwsB1 ILE 135 HG12 0.02 0.04 -0.07 -0.04 1.49 1.43 3kwsB1 ILE 135 HG13 -0.01 -0.08 -0.07 -0.04 1.21 1.01 3kwsB1 ILE 135 HG23 0.09 0.01 -0.27 -0.04 0.93 0.71 3kwsB1 ILE 135 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.75 3kwsB1 ALA 136 H -0.03 0.46 -0.28 -0.55 8.40 8.01 3kwsB1 ALA 136 HA -0.51 0.11 0.39 -0.75 4.34 3.57 3kwsB1 ALA 136 HB3 -0.19 0.02 0.08 -0.04 1.41 1.27 3kwsB1 ALA 137 H -0.02 0.33 -0.17 -0.55 8.40 8.00 3kwsB1 ALA 137 HA 0.01 0.04 0.57 -0.75 4.34 4.20 3kwsB1 ALA 137 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 3kwsB1 ALA 138 H -0.00 0.66 -0.10 -0.55 8.40 8.40 3kwsB1 ALA 138 HA 0.01 -0.03 0.32 -0.75 4.34 3.89 3kwsB1 ALA 138 HB3 0.00 0.01 -0.03 -0.04 1.41 1.36 3kwsB1 GLY 139 H 0.00 0.45 -0.34 -0.55 8.43 7.99 3kwsB1 GLY 139 HA2 0.03 0.12 0.28 -0.51 4.01 3.93 3kwsB1 GLY 139 HA3 0.05 0.19 0.31 -0.51 4.01 4.05 3kwsB1 GLU 140 H 0.03 0.35 -0.10 -0.55 8.60 8.33 3kwsB1 GLU 140 HA 0.03 0.04 0.52 -0.75 4.29 4.13 3kwsB1 GLU 140 HB2 0.02 0.09 0.19 -0.04 2.09 2.35 3kwsB1 GLU 140 HB3 0.02 -0.10 0.06 -0.04 1.99 1.93 3kwsB1 GLU 140 HG2 0.04 -0.02 0.09 -0.04 2.34 2.40 3kwsB1 GLU 140 HG3 0.04 0.28 0.17 -0.04 2.34 2.79 3kwsB1 LEU 141 H 0.02 0.37 -0.39 -0.55 8.37 7.83 3kwsB1 LEU 141 HA 0.03 0.01 0.52 -0.75 4.35 4.15 3kwsB1 LEU 141 HB2 0.02 0.08 0.07 -0.04 1.64 1.78 3kwsB1 LEU 141 HB3 0.04 -0.07 0.10 -0.04 1.64 1.67 3kwsB1 LEU 141 HG 0.03 0.04 -0.02 -0.04 1.64 1.64 3kwsB1 LEU 141 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 3kwsB1 LEU 141 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 3kwsB1 GLY 142 H 0.02 0.42 -0.49 -0.55 8.43 7.84 3kwsB1 GLY 142 HA2 0.02 0.11 0.35 -0.51 4.01 3.98 3kwsB1 GLY 142 HA3 0.03 -0.06 0.41 -0.51 4.01 3.88 3kwsB1 SER 143 H 0.02 0.38 -0.14 -0.55 8.46 8.17 3kwsB1 SER 143 HA -0.00 0.25 0.32 -0.75 4.49 4.30 3kwsB1 SER 143 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.84 3kwsB1 SER 143 HB3 0.00 -0.08 -0.09 -0.04 3.93 3.73 3kwsB1 THR 144 H 0.01 0.33 0.06 -0.55 8.28 8.13 3kwsB1 THR 144 HA 0.05 0.17 0.53 -0.75 4.39 4.39 3kwsB1 THR 144 HB 0.10 0.05 0.03 -0.04 4.32 4.47 3kwsB1 THR 144 HG23 0.20 0.02 0.06 -0.04 1.22 1.46 3kwsB1 GLY 145 H -0.02 0.12 -0.20 -0.55 8.43 7.77 3kwsB1 GLY 145 HA2 0.01 0.04 0.20 -0.51 4.01 3.75 3kwsB1 GLY 145 HA3 0.02 0.15 0.49 -0.51 4.01 4.15 3kwsB1 VAL 146 H 0.00 0.66 0.25 -0.55 8.24 8.60 3kwsB1 VAL 146 HA 0.01 0.12 0.85 -0.75 4.13 4.36 3kwsB1 VAL 146 HB -0.01 0.01 0.14 -0.04 2.12 2.22 3kwsB1 VAL 146 HG13 0.06 0.00 -0.17 -0.04 0.97 0.83 3kwsB1 VAL 146 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 3kwsB1 ILE 147 H 0.04 0.65 0.37 -0.55 8.25 8.76 3kwsB1 ILE 147 HA 0.08 0.27 0.52 -0.75 4.18 4.29 3kwsB1 ILE 147 HB 0.13 -0.22 0.23 -0.04 1.89 1.99 3kwsB1 ILE 147 HG12 0.02 0.07 -0.19 -0.04 1.49 1.35 3kwsB1 ILE 147 HG13 -0.04 0.09 -0.06 -0.04 1.21 1.16 3kwsB1 ILE 147 HG23 0.17 -0.00 -0.21 -0.04 0.93 0.85 3kwsB1 ILE 147 HD13 0.02 -0.03 -0.22 -0.04 0.88 0.61 3kwsB1 ILE 148 H 0.13 0.67 0.28 -0.55 8.25 8.78 3kwsB1 ILE 148 HA 0.37 -0.01 0.79 -0.75 4.18 4.57 3kwsB1 ILE 148 HB -0.14 0.06 -0.20 -0.04 1.89 1.57 3kwsB1 ILE 148 HG12 0.13 -0.08 -0.54 -0.04 1.49 0.95 3kwsB1 ILE 148 HG13 -0.21 -0.01 -0.10 -0.04 1.21 0.85 3kwsB1 ILE 148 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.79 3kwsB1 ILE 148 HD13 -0.61 0.00 -0.11 -0.04 0.88 0.12 3kwsB1 VAL 149 H 0.38 0.14 0.10 -0.55 8.24 8.31 3kwsB1 VAL 149 HA 0.08 0.25 0.84 -0.75 4.13 4.55 3kwsB1 VAL 149 HB 0.05 -0.04 0.07 -0.04 2.12 2.16 3kwsB1 VAL 149 HG13 -0.59 -0.03 -0.27 -0.04 0.97 0.04 3kwsB1 VAL 149 HG23 -0.05 0.05 -0.08 -0.04 0.95 0.83 3kwsB1 PRO 150 HA 0.18 0.04 0.36 -0.51 4.44 4.51 3kwsB1 PRO 150 HB2 -0.06 -0.05 0.06 -0.04 2.28 2.19 3kwsB1 PRO 150 HB3 -0.05 0.04 0.01 -0.04 2.02 1.98 3kwsB1 PRO 150 HG2 0.15 0.04 0.01 -0.04 2.03 2.18 3kwsB1 PRO 150 HG3 0.21 0.10 -0.00 -0.04 2.03 2.29 3kwsB1 PRO 150 HD2 0.09 0.10 0.20 -0.04 3.68 4.03 3kwsB1 PRO 150 HD3 0.22 0.30 0.20 -0.04 3.65 4.33 3kwsB1 ALA 151 H -0.01 0.18 -0.11 -0.55 8.40 7.92 3kwsB1 ALA 151 HA 0.09 0.08 0.45 -0.75 4.34 4.21 3kwsB1 ALA 151 HB3 0.06 0.04 -0.01 -0.04 1.41 1.46 3kwsB1 PHE 152 H 0.19 0.13 0.07 -0.55 8.34 8.18 3kwsB1 PHE 152 HA 0.01 0.18 0.73 -0.75 4.62 4.78 3kwsB1 PHE 152 HB2 -0.10 -0.04 0.07 -0.04 3.15 3.05 3kwsB1 PHE 152 HB3 -0.03 0.01 0.12 -0.04 3.06 3.12 3kwsB1 PHE 152 HD2 0.02 0.05 0.03 -0.04 7.28 7.34 3kwsB1 PHE 152 HE2 0.07 0.00 -0.03 -0.04 7.38 7.39 3kwsB1 PHE 152 HZ 0.07 -0.00 -0.05 -0.04 7.32 7.30 3kwsB1 ASN 153 H 0.15 0.76 0.27 -0.55 8.53 9.18 3kwsB1 ASN 153 HA 0.07 -0.00 0.34 -0.75 4.76 4.42 3kwsB1 ASN 153 HB2 0.09 0.02 0.01 -0.04 2.88 2.95 3kwsB1 ASN 153 HB3 0.05 0.02 -0.14 -0.04 2.79 2.69 3kwsB1 ASN 153 HD21 0.08 0.34 -0.40 -0.04 7.03 7.01 3kwsB1 ASN 153 HD22 0.08 0.11 -0.31 -0.04 7.74 7.58 3kwsB1 GLY 154 H 0.05 0.07 -0.26 -0.55 8.43 7.74 3kwsB1 GLY 154 HA2 -0.00 0.14 0.39 -0.51 4.01 4.03 3kwsB1 GLY 154 HA3 -0.02 0.00 0.23 -0.51 4.01 3.72 3kwsB1 GLN 155 H -0.11 0.36 -0.57 -0.55 8.47 7.61 3kwsB1 GLN 155 HA -0.28 0.11 0.70 -0.75 4.36 4.14 3kwsB1 GLN 155 HB2 -0.68 0.05 0.15 -0.04 2.15 1.63 3kwsB1 GLN 155 HB3 -2.62 -0.01 0.01 -0.04 2.02 -0.64 3kwsB1 GLN 155 HG2 -0.35 0.07 -0.04 -0.04 2.40 2.04 3kwsB1 GLN 155 HG3 -0.19 -0.10 -0.10 -0.04 2.39 1.96 3kwsB1 GLN 155 HE21 0.16 0.12 -0.04 -0.04 6.97 7.17 3kwsB1 GLN 155 HE22 -0.04 -0.00 -0.07 -0.04 7.69 7.54 3kwsB1 VAL 156 H -0.01 0.45 0.01 -0.55 8.24 8.14 3kwsB1 VAL 156 HA 0.17 0.04 0.33 -0.75 4.13 3.91 3kwsB1 VAL 156 HB 0.07 -0.08 0.07 -0.04 2.12 2.14 3kwsB1 VAL 156 HG13 0.04 0.02 -0.23 -0.04 0.97 0.76 3kwsB1 VAL 156 HG23 0.03 0.02 -0.13 -0.04 0.95 0.82 3kwsB1 PRO 157 HA 0.10 0.05 0.41 -0.51 4.44 4.49 3kwsB1 PRO 157 HB2 0.06 0.07 -0.04 -0.04 2.28 2.32 3kwsB1 PRO 157 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 3kwsB1 PRO 157 HG2 0.07 -0.12 0.12 -0.04 2.03 2.05 3kwsB1 PRO 157 HG3 0.05 0.06 0.08 -0.04 2.03 2.17 3kwsB1 PRO 157 HD2 0.10 0.10 0.43 -0.04 3.68 4.27 3kwsB1 PRO 157 HD3 0.06 0.10 0.17 -0.04 3.65 3.95 3kwsB1 ALA 158 H 0.12 0.20 0.18 -0.55 8.40 8.36 3kwsB1 ALA 158 HA 0.20 0.18 0.86 -0.75 4.34 4.82 3kwsB1 ALA 158 HB3 0.26 0.06 0.02 -0.04 1.41 1.71 3kwsB1 LEU 159 H 0.06 0.64 0.20 -0.55 8.37 8.72 3kwsB1 LEU 159 HA 0.02 0.04 0.48 -0.75 4.35 4.13 3kwsB1 LEU 159 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 3kwsB1 LEU 159 HB3 0.02 0.00 0.05 -0.04 1.64 1.66 3kwsB1 LEU 159 HG -0.07 0.11 -0.19 -0.04 1.64 1.46 3kwsB1 LEU 159 HD13 -0.22 -0.01 -0.00 -0.04 0.93 0.65 3kwsB1 LEU 159 HD23 -0.13 -0.01 -0.00 -0.04 0.89 0.69 3kwsB1 PRO 160 HA 0.13 0.09 0.37 -0.51 4.44 4.52 3kwsB1 PRO 160 HB2 0.09 0.01 -0.15 -0.04 2.28 2.19 3kwsB1 PRO 160 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 3kwsB1 PRO 160 HG2 0.05 -0.04 0.01 -0.04 2.03 2.01 3kwsB1 PRO 160 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 3kwsB1 PRO 160 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 3kwsB1 PRO 160 HD3 0.03 0.17 0.20 -0.04 3.65 4.01 3kwsB1 HIS 161 H 0.24 0.15 0.07 -0.55 8.41 8.33 3kwsB1 HIS 161 HA 0.25 0.11 0.56 -0.75 4.63 4.80 3kwsB1 HIS 161 HB2 0.23 0.01 0.08 -0.04 3.26 3.54 3kwsB1 HIS 161 HB3 0.12 -0.01 0.22 -0.04 3.20 3.49 3kwsB1 HIS 161 HD2 0.19 -0.02 -0.01 -0.04 6.97 7.09 3kwsB1 HIS 161 HE1 -0.52 -0.01 0.01 -0.04 7.75 7.18 3kwsB1 THR 162 H 0.23 0.34 0.14 -0.55 8.28 8.44 3kwsB1 THR 162 HA -0.01 0.26 0.71 -0.75 4.39 4.59 3kwsB1 THR 162 HB 0.03 0.08 0.11 -0.04 4.32 4.50 3kwsB1 THR 162 HG23 0.05 -0.01 -0.31 -0.04 1.22 0.91 3kwsB1 GLU 164 HA 0.06 0.00 0.34 -0.75 4.29 3.94 3kwsB1 GLU 164 HB2 0.04 0.00 -0.00 -0.04 2.09 2.09 3kwsB1 GLU 164 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 3kwsB1 GLU 164 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 3kwsB1 GLU 164 HG3 0.03 0.02 0.09 -0.04 2.34 2.44 3kwsB1 THR 165 H 0.11 0.19 -0.84 -0.55 8.28 7.19 3kwsB1 THR 165 HA 0.16 0.07 0.53 -0.75 4.39 4.40 3kwsB1 THR 165 HB 0.24 -0.06 0.20 -0.04 4.32 4.66 3kwsB1 THR 165 HG23 0.21 0.01 -0.13 -0.04 1.22 1.28 3kwsB1 ARG 166 H 0.17 0.54 0.31 -0.55 8.46 8.92 3kwsB1 ARG 166 HA 0.22 0.05 0.45 -0.75 4.34 4.31 3kwsB1 ARG 166 HB2 0.13 0.07 0.10 -0.04 1.90 2.15 3kwsB1 ARG 166 HB3 0.07 -0.02 -0.01 -0.04 1.80 1.80 3kwsB1 ARG 166 HG2 0.03 0.01 -0.14 -0.04 1.67 1.53 3kwsB1 ARG 166 HG3 0.05 -0.01 0.02 -0.04 1.67 1.69 3kwsB1 ARG 166 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3kwsB1 ARG 166 HD3 -0.00 0.01 -0.09 -0.04 3.22 3.10 3kwsB1 ASP 167 H 0.11 0.10 -0.30 -0.55 8.40 7.76 3kwsB1 ASP 167 HA 0.06 0.09 0.32 -0.75 4.63 4.35 3kwsB1 ASP 167 HB2 0.10 0.10 0.11 -0.04 2.71 2.98 3kwsB1 ASP 167 HB3 0.07 0.02 0.00 -0.04 2.70 2.75 3kwsB1 PHE 168 H 0.25 0.39 -0.21 -0.55 8.34 8.21 3kwsB1 PHE 168 HA 0.04 0.00 0.45 -0.75 4.62 4.35 3kwsB1 PHE 168 HB2 0.03 -0.00 0.13 -0.04 3.15 3.27 3kwsB1 PHE 168 HB3 0.05 0.10 0.24 -0.04 3.06 3.41 3kwsB1 PHE 168 HD2 0.02 -0.00 -0.02 -0.04 7.28 7.23 3kwsB1 PHE 168 HE2 -0.02 0.09 0.02 -0.04 7.38 7.43 3kwsB1 PHE 168 HZ -0.03 0.00 -0.01 -0.04 7.32 7.24 3kwsB1 LEU 169 H 0.19 0.70 -0.04 -0.55 8.37 8.68 3kwsB1 LEU 169 HA -0.02 0.02 0.47 -0.75 4.35 4.06 3kwsB1 LEU 169 HB2 0.13 0.01 0.09 -0.04 1.64 1.82 3kwsB1 LEU 169 HB3 0.13 0.12 0.16 -0.04 1.64 2.00 3kwsB1 LEU 169 HG 0.11 0.02 -0.19 -0.04 1.64 1.54 3kwsB1 LEU 169 HD13 0.18 -0.02 -0.02 -0.04 0.93 1.03 3kwsB1 LEU 169 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 3kwsB1 CYS 170 H 0.07 0.57 -0.18 -0.55 8.50 8.40 3kwsB1 CYS 170 HA 0.13 0.03 0.39 -0.75 4.58 4.37 3kwsB1 CYS 170 HB2 0.04 0.10 0.16 -0.04 2.97 3.23 3kwsB1 CYS 170 HB3 0.05 0.03 -0.02 -0.04 2.97 2.99 3kwsB1 GLU 171 H -0.02 0.48 -0.13 -0.55 8.60 8.38 3kwsB1 GLU 171 HA -0.01 0.00 0.41 -0.75 4.29 3.94 3kwsB1 GLU 171 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 3kwsB1 GLU 171 HB3 -0.17 0.09 0.14 -0.04 1.99 2.01 3kwsB1 GLU 171 HG2 -0.02 -0.05 -0.03 -0.04 2.34 2.20 3kwsB1 GLU 171 HG3 -0.08 -0.01 -0.26 -0.04 2.34 1.95 3kwsB1 GLN 172 H -0.25 0.62 -0.07 -0.55 8.47 8.21 3kwsB1 GLN 172 HA -0.20 0.01 0.49 -0.75 4.36 3.90 3kwsB1 GLN 172 HB2 -0.17 0.06 0.15 -0.04 2.15 2.16 3kwsB1 GLN 172 HB3 -0.24 -0.03 0.04 -0.04 2.02 1.75 3kwsB1 GLN 172 HG2 -1.06 0.18 0.09 -0.04 2.40 1.57 3kwsB1 GLN 172 HG3 -0.70 0.01 0.02 -0.04 2.39 1.68 3kwsB1 GLN 172 HE21 -0.13 -0.02 -0.03 -0.04 6.97 6.75 3kwsB1 GLN 172 HE22 -0.44 -0.02 -0.05 -0.04 7.69 7.14 3kwsB1 PHE 173 H 0.20 0.56 -0.14 -0.55 8.34 8.41 3kwsB1 PHE 173 HA -0.15 0.03 0.44 -0.75 4.62 4.18 3kwsB1 PHE 173 HB2 0.04 0.12 0.12 -0.04 3.15 3.39 3kwsB1 PHE 173 HB3 -0.08 0.00 -0.02 -0.04 3.06 2.92 3kwsB1 PHE 173 HD2 -0.34 0.08 -0.01 -0.04 7.28 6.97 3kwsB1 PHE 173 HE2 -0.44 -0.06 -0.12 -0.04 7.38 6.71 3kwsB1 PHE 173 HZ -0.30 -0.06 -0.17 -0.04 7.32 6.75 3kwsB1 ASN 174 H 0.06 0.40 -0.22 -0.55 8.53 8.23 3kwsB1 ASN 174 HA 0.05 0.01 0.35 -0.75 4.76 4.41 3kwsB1 ASN 174 HB2 0.04 0.10 0.15 -0.04 2.88 3.13 3kwsB1 ASN 174 HB3 0.01 0.03 0.14 -0.04 2.79 2.93 3kwsB1 ASN 174 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 3kwsB1 ASN 174 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 3kwsB1 GLU 175 H -0.05 0.38 -0.33 -0.55 8.60 8.06 3kwsB1 GLU 175 HA -0.01 -0.03 0.25 -0.75 4.29 3.75 3kwsB1 GLU 175 HB2 -0.05 -0.05 0.09 -0.04 2.09 2.05 3kwsB1 GLU 175 HB3 -0.10 0.21 0.18 -0.04 1.99 2.23 3kwsB1 GLU 175 HG2 -0.10 0.02 0.09 -0.04 2.34 2.31 3kwsB1 GLU 175 HG3 -0.03 -0.07 0.09 -0.04 2.34 2.29 3kwsB1 GLY 177 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 3kwsB1 GLY 177 HA3 0.03 0.02 0.01 -0.51 4.01 3.56 3kwsB1 THR 178 H 0.04 0.72 -0.60 -0.55 8.28 7.89 3kwsB1 THR 178 HA 0.04 -0.03 0.56 -0.75 4.39 4.20 3kwsB1 THR 178 HB 0.05 0.12 0.17 -0.04 4.32 4.63 3kwsB1 THR 178 HG23 0.04 -0.04 -0.04 -0.04 1.22 1.14 3kwsB1 PHE 179 H 0.18 0.56 0.26 -0.55 8.34 8.79 3kwsB1 PHE 179 HA 0.05 0.00 0.40 -0.75 4.62 4.32 3kwsB1 PHE 179 HB2 -0.01 0.07 0.12 -0.04 3.15 3.29 3kwsB1 PHE 179 HB3 -0.03 0.04 0.02 -0.04 3.06 3.05 3kwsB1 PHE 179 HD2 0.00 0.00 -0.13 -0.04 7.28 7.11 3kwsB1 PHE 179 HE2 -0.07 0.02 -0.02 -0.04 7.38 7.26 3kwsB1 PHE 179 HZ -0.09 -0.02 -0.06 -0.04 7.32 7.10 3kwsB1 ALA 180 H 0.16 0.19 -0.26 -0.55 8.40 7.95 3kwsB1 ALA 180 HA 0.07 -0.01 0.22 -0.75 4.34 3.87 3kwsB1 ALA 180 HB3 0.05 0.03 -0.23 -0.04 1.41 1.21 3kwsB1 ALA 181 H 0.03 0.68 -0.14 -0.55 8.40 8.42 3kwsB1 ALA 181 HA 0.00 0.13 0.51 -0.75 4.34 4.23 3kwsB1 ALA 181 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 3kwsB1 GLN 182 H -0.07 0.47 -0.21 -0.55 8.47 8.11 3kwsB1 GLN 182 HA -0.12 0.00 0.46 -0.75 4.36 3.94 3kwsB1 GLN 182 HB2 -0.26 0.00 0.17 -0.04 2.15 2.03 3kwsB1 GLN 182 HB3 -0.30 0.00 0.04 -0.04 2.02 1.72 3kwsB1 GLN 182 HG2 -0.09 -0.08 0.06 -0.04 2.40 2.25 3kwsB1 GLN 182 HG3 -0.06 0.09 0.09 -0.04 2.39 2.46 3kwsB1 GLN 182 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.84 3kwsB1 GLN 182 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 3kwsB1 HIS 183 H -0.08 0.41 -0.37 -0.55 8.41 7.83 3kwsB1 HIS 183 HA -0.13 0.09 0.71 -0.75 4.63 4.55 3kwsB1 HIS 183 HB2 -0.19 0.07 0.01 -0.04 3.26 3.12 3kwsB1 HIS 183 HB3 -0.11 -0.04 0.13 -0.04 3.20 3.14 3kwsB1 HIS 183 HD2 -1.30 0.22 -0.06 -0.04 6.97 5.78 3kwsB1 HIS 183 HE1 -0.10 -0.05 -0.02 -0.04 7.75 7.54 3kwsB1 GLY 184 H -0.03 0.35 -0.41 -0.55 8.43 7.79 3kwsB1 GLY 184 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.78 3kwsB1 GLY 184 HA3 -0.00 0.02 0.44 -0.51 4.01 3.96 3kwsB1 THR 185 H 0.02 0.43 -0.05 -0.55 8.28 8.13 3kwsB1 THR 185 HA 0.02 0.25 0.50 -0.75 4.39 4.41 3kwsB1 THR 185 HB 0.02 0.15 -0.48 -0.04 4.32 3.97 3kwsB1 THR 185 HG23 0.03 -0.04 -0.19 -0.04 1.22 0.98 3kwsB1 SER 186 H 0.02 0.15 0.01 -0.55 8.46 8.10 3kwsB1 SER 186 HA 0.03 0.14 0.59 -0.75 4.49 4.49 3kwsB1 SER 186 HB2 0.06 0.00 -0.09 -0.04 3.95 3.88 3kwsB1 SER 186 HB3 0.05 0.11 -0.14 -0.04 3.93 3.90 3kwsB1 VAL 187 H 0.01 0.84 0.40 -0.55 8.24 8.94 3kwsB1 VAL 187 HA -0.02 0.10 0.90 -0.75 4.13 4.35 3kwsB1 VAL 187 HB -0.15 -0.05 0.09 -0.04 2.12 1.97 3kwsB1 VAL 187 HG13 -0.13 -0.02 -0.04 -0.04 0.97 0.74 3kwsB1 VAL 187 HG23 -0.10 0.05 0.13 -0.04 0.95 0.99 3kwsB1 ILE 188 H 0.02 0.61 0.13 -0.55 8.25 8.46 3kwsB1 ILE 188 HA 0.09 0.26 0.69 -0.75 4.18 4.46 3kwsB1 ILE 188 HB 0.06 -0.13 -0.28 -0.04 1.89 1.49 3kwsB1 ILE 188 HG12 0.09 0.11 -0.44 -0.04 1.49 1.20 3kwsB1 ILE 188 HG13 0.04 -0.12 -0.75 -0.04 1.21 0.33 3kwsB1 ILE 188 HG23 0.13 0.01 -0.38 -0.04 0.93 0.65 3kwsB1 ILE 188 HD13 0.02 0.03 -0.53 -0.04 0.88 0.36 3kwsB1 PHE 189 H 0.17 0.68 0.30 -0.55 8.34 8.93 3kwsB1 PHE 189 HA 0.05 0.18 0.57 -0.75 4.62 4.67 3kwsB1 PHE 189 HB2 -0.04 -0.02 0.19 -0.04 3.15 3.25 3kwsB1 PHE 189 HB3 -0.08 -0.09 -0.08 -0.04 3.06 2.77 3kwsB1 PHE 189 HD2 -0.21 0.07 -0.00 -0.04 7.28 7.09 3kwsB1 PHE 189 HE2 -0.64 -0.01 -0.11 -0.04 7.38 6.58 3kwsB1 PHE 189 HZ -0.76 0.02 -0.11 -0.04 7.32 6.43 3kwsB1 GLU 190 H 0.17 0.42 0.21 -0.55 8.60 8.86 3kwsB1 GLU 190 HA 0.12 0.28 0.96 -0.75 4.29 4.90 3kwsB1 GLU 190 HB2 0.14 0.01 -0.16 -0.04 2.09 2.04 3kwsB1 GLU 190 HB3 0.12 -0.11 -0.08 -0.04 1.99 1.87 3kwsB1 GLU 190 HG2 0.11 0.13 -0.44 -0.04 2.34 2.09 3kwsB1 GLU 190 HG3 0.15 0.06 -0.13 -0.04 2.34 2.38 3kwsB1 PRO 191 HA -0.06 0.24 0.56 -0.51 4.44 4.67 3kwsB1 PRO 191 HB2 -0.03 0.10 -0.44 -0.04 2.28 1.87 3kwsB1 PRO 191 HB3 -0.07 -0.15 -0.61 -0.04 2.02 1.15 3kwsB1 PRO 191 HG2 -0.01 -0.05 -0.24 -0.04 2.03 1.69 3kwsB1 PRO 191 HG3 -0.03 0.04 -0.26 -0.04 2.03 1.75 3kwsB1 PRO 191 HD2 0.07 0.04 0.13 -0.04 3.68 3.87 3kwsB1 PRO 191 HD3 0.07 0.32 0.07 -0.04 3.65 4.07 3kwsB1 LEU 192 H -0.14 0.50 0.32 -0.55 8.37 8.51 3kwsB1 LEU 192 HA -0.70 0.16 0.99 -0.75 4.35 4.04 3kwsB1 LEU 192 HB2 -0.23 -0.00 -0.07 -0.04 1.64 1.30 3kwsB1 LEU 192 HB3 -0.46 -0.09 0.08 -0.04 1.64 1.12 3kwsB1 LEU 192 HG -0.28 0.09 -0.14 -0.04 1.64 1.27 3kwsB1 LEU 192 HD13 -0.43 -0.02 -0.12 -0.04 0.93 0.32 3kwsB1 LEU 192 HD23 -0.24 0.04 -0.33 -0.04 0.89 0.31 3kwsB1 ASN 193 H 0.07 0.06 0.17 -0.55 8.53 8.28 3kwsB1 ASN 193 HA 0.06 0.26 0.72 -0.75 4.76 5.05 3kwsB1 ASN 193 HB2 0.17 0.04 0.17 -0.04 2.88 3.22 3kwsB1 ASN 193 HB3 0.32 0.12 0.18 -0.04 2.79 3.36 3kwsB1 ASN 193 HD21 0.38 0.03 -0.06 -0.04 7.03 7.34 3kwsB1 ASN 193 HD22 0.78 0.01 0.02 -0.04 7.74 8.51 3kwsB1 ARG 194 H 0.06 0.21 0.19 -0.55 8.46 8.37 3kwsB1 ARG 194 HA 0.09 0.44 0.40 -0.75 4.34 4.52 3kwsB1 ARG 194 HB2 0.10 0.02 0.04 -0.04 1.90 2.02 3kwsB1 ARG 194 HB3 0.08 0.07 0.16 -0.04 1.80 2.07 3kwsB1 ARG 194 HG2 0.01 -0.15 0.09 -0.04 1.67 1.58 3kwsB1 ARG 194 HG3 -0.00 0.00 -0.16 -0.04 1.67 1.47 3kwsB1 ARG 194 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 3kwsB1 ARG 194 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 3kwsB1 LYS 195 H 0.02 0.05 -0.32 -0.55 8.42 7.62 3kwsB1 LYS 195 HA 0.03 0.00 0.50 -0.75 4.32 4.10 3kwsB1 LYS 195 HB2 0.05 0.00 -0.02 -0.04 1.87 1.86 3kwsB1 LYS 195 HB3 0.03 0.00 0.05 -0.04 1.79 1.83 3kwsB1 LYS 195 HG2 -0.13 -0.06 -0.00 -0.04 1.46 1.23 3kwsB1 LYS 195 HG3 -0.16 0.00 -0.01 -0.04 1.46 1.26 3kwsB1 LYS 195 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.61 3kwsB1 LYS 195 HD3 -0.02 0.05 -0.04 -0.04 1.68 1.63 3kwsB1 LYS 195 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.87 3kwsB1 LYS 195 HE3 -0.05 -0.02 -0.10 -0.04 2.99 2.78 3kwsB1 GLU 196 H 0.10 0.54 -0.17 -0.55 8.60 8.53 3kwsB1 GLU 196 HA 0.17 0.20 1.00 -0.75 4.29 4.90 3kwsB1 GLU 196 HB2 0.13 0.04 0.05 -0.04 2.09 2.27 3kwsB1 GLU 196 HB3 0.29 -0.05 0.03 -0.04 1.99 2.22 3kwsB1 GLU 196 HG2 0.22 0.08 -0.11 -0.04 2.34 2.49 3kwsB1 GLU 196 HG3 0.27 -0.09 -0.23 -0.04 2.34 2.25 3kwsB1 CYS 197 H 0.04 0.56 0.07 -0.55 8.50 8.63 3kwsB1 CYS 197 HA 0.06 -0.02 0.57 -0.75 4.58 4.44 3kwsB1 CYS 197 HB2 -0.08 0.25 0.24 -0.04 2.97 3.33 3kwsB1 CYS 197 HB3 -0.20 -0.05 -0.25 -0.04 2.97 2.43 3kwsB1 PHE 198 H 0.16 0.10 0.07 -0.55 8.34 8.12 3kwsB1 PHE 198 HA -0.01 0.24 0.93 -0.75 4.62 5.03 3kwsB1 PHE 198 HB2 0.02 0.03 -0.02 -0.04 3.15 3.14 3kwsB1 PHE 198 HB3 0.03 0.01 0.00 -0.04 3.06 3.05 3kwsB1 PHE 198 HD2 0.04 0.00 -0.06 -0.04 7.28 7.21 3kwsB1 PHE 198 HE2 0.09 0.00 -0.00 -0.04 7.38 7.43 3kwsB1 PHE 198 HZ 0.02 0.00 0.00 -0.04 7.32 7.31 3kwsB1 TYR 199 H 0.13 0.05 0.06 -0.55 8.29 7.98 3kwsB1 TYR 199 HA -0.42 0.07 0.28 -0.75 4.56 3.74 3kwsB1 TYR 199 HB2 -0.09 0.03 0.09 -0.04 3.06 3.05 3kwsB1 TYR 199 HB3 -0.11 -0.03 0.10 -0.04 2.98 2.91 3kwsB1 TYR 199 HD2 -0.21 -0.00 -0.15 -0.04 7.15 6.75 3kwsB1 TYR 199 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 3kwsB1 LEU 200 H -0.03 0.12 -0.22 -0.55 8.37 7.69 3kwsB1 LEU 200 HA -0.21 0.12 0.87 -0.75 4.35 4.37 3kwsB1 LEU 200 HB2 0.04 0.06 -0.15 -0.04 1.64 1.55 3kwsB1 LEU 200 HB3 0.03 -0.02 0.08 -0.04 1.64 1.68 3kwsB1 LEU 200 HG -0.09 -0.06 -0.31 -0.04 1.64 1.15 3kwsB1 LEU 200 HD13 -0.20 -0.02 -0.06 -0.04 0.93 0.60 3kwsB1 LEU 200 HD23 -0.15 0.03 -0.15 -0.04 0.89 0.58 3kwsB1 ARG 201 H -0.18 0.10 0.12 -0.55 8.46 7.94 3kwsB1 ARG 201 HA -0.10 0.33 0.94 -0.75 4.34 4.76 3kwsB1 ARG 201 HB2 -0.18 -0.01 0.03 -0.04 1.90 1.69 3kwsB1 ARG 201 HB3 -0.09 -0.04 0.03 -0.04 1.80 1.66 3kwsB1 ARG 201 HG2 -0.09 0.23 -0.08 -0.04 1.67 1.70 3kwsB1 ARG 201 HG3 -0.22 -0.11 -0.53 -0.04 1.67 0.78 3kwsB1 ARG 201 HD2 -0.08 -0.10 0.05 -0.04 3.22 3.06 3kwsB1 ARG 201 HD3 -0.08 0.04 0.11 -0.04 3.22 3.26 3kwsB1 GLN 202 H -0.12 0.05 0.14 -0.55 8.47 7.99 3kwsB1 GLN 202 HA -0.08 0.27 0.90 -0.75 4.36 4.69 3kwsB1 GLN 202 HB2 -0.10 -0.05 0.09 -0.04 2.15 2.05 3kwsB1 GLN 202 HB3 -0.09 -0.09 0.05 -0.04 2.02 1.86 3kwsB1 GLN 202 HG2 -0.08 0.20 -0.10 -0.04 2.40 2.38 3kwsB1 GLN 202 HG3 -0.09 -0.07 -0.26 -0.04 2.39 1.92 3kwsB1 GLN 202 HE21 -0.06 -0.05 0.06 -0.04 6.97 6.88 3kwsB1 GLN 202 HE22 -0.07 0.23 0.18 -0.04 7.69 7.99 3kwsB1 VAL 203 H -0.09 0.23 0.12 -0.55 8.24 7.95 3kwsB1 VAL 203 HA -0.03 0.13 0.37 -0.75 4.13 3.84 3kwsB1 VAL 203 HB -0.08 -0.06 0.09 -0.04 2.12 2.03 3kwsB1 VAL 203 HG13 0.06 0.04 -0.15 -0.04 0.97 0.88 3kwsB1 VAL 203 HG23 -0.09 0.03 0.01 -0.04 0.95 0.86 3kwsB1 ALA 204 H -0.06 0.07 -0.10 -0.55 8.40 7.76 3kwsB1 ALA 204 HA -0.02 0.18 0.29 -0.75 4.34 4.03 3kwsB1 ALA 204 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 3kwsB1 ASP 205 H -0.10 0.05 -0.45 -0.55 8.40 7.35 3kwsB1 ASP 205 HA -0.12 0.09 0.43 -0.75 4.63 4.28 3kwsB1 ASP 205 HB2 -0.13 -0.04 0.09 -0.04 2.71 2.59 3kwsB1 ASP 205 HB3 -0.15 0.06 0.15 -0.04 2.70 2.72 3kwsB1 ALA 206 H -0.14 0.40 -0.05 -0.55 8.40 8.06 3kwsB1 ALA 206 HA -0.46 0.00 0.36 -0.75 4.34 3.48 3kwsB1 ALA 206 HB3 -0.10 0.02 0.03 -0.04 1.41 1.32 3kwsB1 ALA 207 H -0.08 0.56 -0.26 -0.55 8.40 8.07 3kwsB1 ALA 207 HA -0.07 0.04 0.38 -0.75 4.34 3.94 3kwsB1 ALA 207 HB3 0.06 0.03 -0.03 -0.04 1.41 1.43 3kwsB1 SER 208 H -0.12 0.43 -0.21 -0.55 8.46 8.01 3kwsB1 SER 208 HA -0.12 0.05 0.47 -0.75 4.49 4.13 3kwsB1 SER 208 HB2 -0.08 0.04 0.12 -0.04 3.95 3.99 3kwsB1 SER 208 HB3 -0.12 0.06 0.15 -0.04 3.93 3.98 3kwsB1 LEU 209 H -0.24 0.52 -0.12 -0.55 8.37 7.98 3kwsB1 LEU 209 HA -0.16 -0.02 0.46 -0.75 4.35 3.88 3kwsB1 LEU 209 HB2 -0.64 0.20 0.15 -0.04 1.64 1.30 3kwsB1 LEU 209 HB3 -0.45 -0.03 -0.02 -0.04 1.64 1.10 3kwsB1 LEU 209 HG -0.30 0.12 0.04 -0.04 1.64 1.46 3kwsB1 LEU 209 HD13 -0.68 -0.03 -0.07 -0.04 0.93 0.11 3kwsB1 LEU 209 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.68 3kwsB1 CYS 210 H -0.25 0.48 -0.26 -0.55 8.50 7.92 3kwsB1 CYS 210 HA -0.02 0.00 0.27 -0.75 4.58 4.08 3kwsB1 CYS 210 HB2 -0.57 0.11 0.13 -0.04 2.97 2.60 3kwsB1 CYS 210 HB3 -0.30 0.08 0.00 -0.04 2.97 2.71 3kwsB1 ARG 211 H -0.50 0.56 -0.07 -0.55 8.46 7.89 3kwsB1 ARG 211 HA -0.21 0.02 0.50 -0.75 4.34 3.90 3kwsB1 ARG 211 HB2 -0.18 0.05 0.13 -0.04 1.90 1.85 3kwsB1 ARG 211 HB3 -0.11 0.02 0.15 -0.04 1.80 1.81 3kwsB1 ARG 211 HG2 0.02 -0.00 -0.15 -0.04 1.67 1.50 3kwsB1 ARG 211 HG3 0.15 -0.01 0.07 -0.04 1.67 1.83 3kwsB1 ARG 211 HD2 0.07 -0.04 -0.01 -0.04 3.22 3.20 3kwsB1 ARG 211 HD3 0.12 0.02 0.00 -0.04 3.22 3.32 3kwsB1 ASP 212 H -0.12 0.56 -0.18 -0.55 8.40 8.12 3kwsB1 ASP 212 HA -0.02 0.01 0.37 -0.75 4.63 4.24 3kwsB1 ASP 212 HB2 -0.05 0.10 0.14 -0.04 2.71 2.86 3kwsB1 ASP 212 HB3 -0.01 -0.09 0.00 -0.04 2.70 2.56 3kwsB1 ILE 213 H -0.03 0.44 -0.19 -0.55 8.25 7.92 3kwsB1 ILE 213 HA 0.04 -0.03 0.42 -0.75 4.18 3.85 3kwsB1 ILE 213 HB 0.06 0.07 0.12 -0.04 1.89 2.11 3kwsB1 ILE 213 HG12 0.09 -0.03 0.05 -0.04 1.49 1.56 3kwsB1 ILE 213 HG13 0.04 0.03 0.03 -0.04 1.21 1.26 3kwsB1 ILE 213 HG23 0.09 -0.03 -0.14 -0.04 0.93 0.82 3kwsB1 ILE 213 HD13 0.22 -0.05 -0.14 -0.04 0.88 0.87 3kwsB1 ASN 214 H 0.01 0.52 -0.15 -0.55 8.53 8.37 3kwsB1 ASN 214 HA 0.11 0.01 0.32 -0.75 4.76 4.44 3kwsB1 ASN 214 HB2 0.05 0.18 -0.15 -0.04 2.88 2.91 3kwsB1 ASN 214 HB3 0.04 0.08 0.00 -0.04 2.79 2.88 3kwsB1 ASN 214 HD21 0.04 -0.08 0.04 -0.04 7.03 6.99 3kwsB1 ASN 214 HD22 0.04 -0.00 0.05 -0.04 7.74 7.78 3kwsB1 ASN 215 H 0.10 0.26 -0.03 -0.55 8.53 8.32 3kwsB1 ASN 215 HA 0.06 0.18 0.79 -0.75 4.76 5.04 3kwsB1 ASN 215 HB2 0.06 0.16 -0.25 -0.04 2.88 2.81 3kwsB1 ASN 215 HB3 0.08 -0.05 -0.01 -0.04 2.79 2.77 3kwsB1 ASN 215 HD21 0.04 -0.04 -0.11 -0.04 7.03 6.87 3kwsB1 ASN 215 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 3kwsB1 PRO 216 HA 0.09 0.00 0.38 -0.51 4.44 4.40 3kwsB1 PRO 216 HB2 0.04 0.00 0.03 -0.04 2.28 2.30 3kwsB1 PRO 216 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 3kwsB1 PRO 216 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 3kwsB1 PRO 216 HG3 0.05 0.04 0.01 -0.04 2.03 2.08 3kwsB1 PRO 216 HD2 0.04 0.00 0.18 -0.04 3.68 3.86 3kwsB1 PRO 216 HD3 0.05 0.20 0.13 -0.04 3.65 4.00 3kwsB1 GLY 217 H 0.05 0.07 -0.40 -0.55 8.43 7.61 3kwsB1 GLY 217 HA2 0.05 0.26 0.73 -0.51 4.01 4.54 3kwsB1 GLY 217 HA3 0.04 0.15 0.38 -0.51 4.01 4.07 3kwsB1 VAL 218 H 0.10 0.56 -0.31 -0.55 8.24 8.04 3kwsB1 VAL 218 HA 0.08 0.14 0.98 -0.75 4.13 4.58 3kwsB1 VAL 218 HB 0.12 -0.01 0.12 -0.04 2.12 2.32 3kwsB1 VAL 218 HG13 0.19 -0.03 -0.13 -0.04 0.97 0.96 3kwsB1 VAL 218 HG23 0.10 -0.05 -0.19 -0.04 0.95 0.77 3kwsB1 ARG 219 H 0.10 0.65 0.34 -0.55 8.46 9.00 3kwsB1 ARG 219 HA 0.23 0.00 0.85 -0.75 4.34 4.67 3kwsB1 ARG 219 HB2 0.12 0.00 -0.04 -0.04 1.90 1.94 3kwsB1 ARG 219 HB3 0.17 0.00 0.16 -0.04 1.80 2.09 3kwsB1 ARG 219 HG2 0.12 0.00 -0.44 -0.04 1.67 1.31 3kwsB1 ARG 219 HG3 0.12 0.00 -0.10 -0.04 1.67 1.64 3kwsB1 ARG 219 HD2 0.25 0.06 0.20 -0.04 3.22 3.69 3kwsB1 ARG 219 HD3 0.26 0.35 0.14 -0.04 3.22 3.94 3kwsB1 CYS 220 H 0.21 0.84 0.25 -0.55 8.50 9.25 3kwsB1 CYS 220 HA 0.23 0.14 0.72 -0.75 4.58 4.91 3kwsB1 CYS 220 HB2 0.13 0.01 0.06 -0.04 2.97 3.13 3kwsB1 CYS 220 HB3 0.19 0.03 -0.26 -0.04 2.97 2.89 3kwsB1 GLY 222 HA2 0.06 -0.09 0.24 -0.51 4.01 3.71 3kwsB1 GLY 222 HA3 0.11 -0.04 0.16 -0.51 4.01 3.73 3kwsB1 ASP 223 H 0.11 0.19 0.08 -0.55 8.40 8.23 3kwsB1 ASP 223 HA 0.25 0.09 0.91 -0.75 4.63 5.13 3kwsB1 ASP 223 HB2 0.38 0.11 -0.02 -0.04 2.71 3.13 3kwsB1 ASP 223 HB3 0.46 0.00 0.18 -0.04 2.70 3.31 3kwsB1 PHE 224 H 0.31 0.78 0.22 -0.55 8.34 9.11 3kwsB1 PHE 224 HA 0.04 0.05 0.31 -0.75 4.62 4.26 3kwsB1 PHE 224 HB2 0.17 -0.07 0.25 -0.04 3.15 3.46 3kwsB1 PHE 224 HB3 0.21 0.03 0.00 -0.04 3.06 3.25 3kwsB1 PHE 224 HD2 0.07 0.07 0.08 -0.04 7.28 7.46 3kwsB1 PHE 224 HE2 0.18 -0.05 0.00 -0.04 7.38 7.47 3kwsB1 PHE 224 HZ 0.29 0.00 -0.05 -0.04 7.32 7.52 3kwsB1 TRP 225 H 0.38 0.00 -0.33 -0.55 7.97 7.47 3kwsB1 TRP 225 HA 0.02 0.09 0.43 -0.75 4.62 4.40 3kwsB1 TRP 225 HB2 0.01 -0.01 0.01 -0.04 3.23 3.20 3kwsB1 TRP 225 HB3 -0.17 -0.08 0.01 -0.04 3.23 2.95 3kwsB1 TRP 225 HD1 -0.84 -0.04 -0.12 -0.04 7.22 6.18 3kwsB1 TRP 225 HE1 0.11 -0.04 -0.11 -0.04 10.20 10.11 3kwsB1 TRP 225 HE3 0.12 0.12 -0.01 -0.04 7.59 7.77 3kwsB1 TRP 225 HZ2 0.05 -0.01 -0.12 -0.04 7.44 7.32 3kwsB1 TRP 225 HZ3 0.30 -0.25 -0.73 -0.04 7.13 6.40 3kwsB1 TRP 225 HH2 0.24 0.21 -0.20 -0.04 7.19 7.40 3kwsB1 HIS 226 H 0.04 0.06 -0.19 -0.55 8.41 7.78 3kwsB1 HIS 226 HA -0.05 -0.04 0.19 -0.75 4.63 3.98 3kwsB1 HIS 226 HB2 0.09 0.18 0.15 -0.04 3.26 3.64 3kwsB1 HIS 226 HB3 0.07 -0.06 0.01 -0.04 3.20 3.18 3kwsB1 HIS 226 HD2 0.27 0.07 0.05 -0.04 6.97 7.32 3kwsB1 HIS 226 HE1 0.43 0.02 -0.02 -0.04 7.75 8.14 3kwsB1 THR 228 HA -0.49 -0.07 0.38 -0.75 4.39 3.46 3kwsB1 THR 228 HB -2.19 0.05 0.05 -0.04 4.32 2.18 3kwsB1 THR 228 HG23 -1.37 0.01 0.04 -0.04 1.22 -0.14 3kwsB1 TRP 229 H -0.53 0.44 0.06 -0.55 7.97 7.40 3kwsB1 TRP 229 HA -0.14 0.10 0.54 -0.75 4.62 4.37 3kwsB1 TRP 229 HB2 -0.17 -0.01 0.17 -0.04 3.23 3.18 3kwsB1 TRP 229 HB3 -0.13 -0.10 0.13 -0.04 3.23 3.09 3kwsB1 TRP 229 HD1 -0.72 -0.09 -0.03 -0.04 7.22 6.34 3kwsB1 TRP 229 HE1 -2.84 -0.08 -0.09 -0.04 10.20 7.16 3kwsB1 TRP 229 HE3 -0.13 0.00 -0.01 -0.04 7.59 7.41 3kwsB1 TRP 229 HZ2 -0.31 -0.01 -0.03 -0.04 7.44 7.05 3kwsB1 TRP 229 HZ3 -0.08 -0.03 0.01 -0.04 7.13 6.98 3kwsB1 TRP 229 HH2 -0.05 -0.05 0.07 -0.04 7.19 7.12 3kwsB1 GLU 230 H -0.06 0.30 0.18 -0.55 8.60 8.48 3kwsB1 GLU 230 HA 0.01 0.20 0.88 -0.75 4.29 4.62 3kwsB1 GLU 230 HB2 -0.02 0.06 0.03 -0.04 2.09 2.12 3kwsB1 GLU 230 HB3 -0.04 -0.09 0.01 -0.04 1.99 1.83 3kwsB1 GLU 230 HG2 0.10 0.00 0.03 -0.04 2.34 2.43 3kwsB1 GLU 230 HG3 0.01 0.18 0.02 -0.04 2.34 2.50 3kwsB1 GLU 231 H -0.12 0.23 -0.20 -0.55 8.60 7.96 3kwsB1 GLU 231 HA -0.09 0.15 0.99 -0.75 4.29 4.59 3kwsB1 GLU 231 HB2 -0.17 0.07 -0.17 -0.04 2.09 1.78 3kwsB1 GLU 231 HB3 -0.15 -0.01 -0.22 -0.04 1.99 1.57 3kwsB1 GLU 231 HG2 -0.14 0.02 -0.24 -0.04 2.34 1.94 3kwsB1 GLU 231 HG3 -0.23 0.03 -0.12 -0.04 2.34 1.98 3kwsB1 THR 232 H -0.07 0.16 0.09 -0.55 8.28 7.91 3kwsB1 THR 232 HA -0.07 0.18 0.56 -0.75 4.39 4.31 3kwsB1 THR 232 HB -0.05 0.02 0.03 -0.04 4.32 4.29 3kwsB1 THR 232 HG23 -0.04 0.02 0.01 -0.04 1.22 1.16 3kwsB1 SER 233 H -0.09 0.06 -0.17 -0.55 8.46 7.72 3kwsB1 SER 233 HA -0.07 0.18 0.67 -0.75 4.49 4.50 3kwsB1 SER 233 HB2 -0.05 0.09 -0.05 -0.04 3.95 3.89 3kwsB1 SER 233 HB3 -0.06 -0.07 0.09 -0.04 3.93 3.86 3kwsB1 ASP 234 H -0.09 0.21 -0.04 -0.55 8.40 7.94 3kwsB1 ASP 234 HA -0.34 0.08 0.30 -0.75 4.63 3.92 3kwsB1 ASP 234 HB2 0.01 -0.07 0.02 -0.04 2.71 2.64 3kwsB1 ASP 234 HB3 -0.14 0.02 0.11 -0.04 2.70 2.65 3kwsB1 GLY 236 HA2 0.00 0.03 0.29 -0.51 4.01 3.83 3kwsB1 GLY 236 HA3 -0.03 -0.00 0.18 -0.51 4.01 3.65 3kwsB1 ALA 237 H -0.12 0.57 -0.75 -0.55 8.40 7.56 3kwsB1 ALA 237 HA -0.07 -0.08 0.43 -0.75 4.34 3.86 3kwsB1 ALA 237 HB3 -0.28 -0.01 0.09 -0.04 1.41 1.18 3kwsB1 PHE 238 H -0.10 0.63 0.26 -0.55 8.34 8.58 3kwsB1 PHE 238 HA -0.05 0.04 0.39 -0.75 4.62 4.25 3kwsB1 PHE 238 HB2 -0.01 0.01 0.04 -0.04 3.15 3.14 3kwsB1 PHE 238 HB3 -0.04 0.10 -0.15 -0.04 3.06 2.94 3kwsB1 PHE 238 HD2 -0.06 0.07 0.04 -0.04 7.28 7.29 3kwsB1 PHE 238 HE2 -0.25 -0.02 -0.02 -0.04 7.38 7.05 3kwsB1 PHE 238 HZ -0.96 -0.05 -0.07 -0.04 7.32 6.20 3kwsB1 ILE 239 H 0.11 0.07 -0.27 -0.55 8.25 7.60 3kwsB1 ILE 239 HA 0.08 0.17 0.48 -0.75 4.18 4.16 3kwsB1 ILE 239 HB 0.04 -0.00 0.10 -0.04 1.89 1.99 3kwsB1 ILE 239 HG12 0.06 0.17 0.06 -0.04 1.49 1.74 3kwsB1 ILE 239 HG13 0.09 -0.11 0.02 -0.04 1.21 1.16 3kwsB1 ILE 239 HG23 0.04 0.00 -0.08 -0.04 0.93 0.84 3kwsB1 ILE 239 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.86 3kwsB1 SER 240 H 0.04 0.51 -0.13 -0.55 8.46 8.33 3kwsB1 SER 240 HA 0.05 0.03 0.43 -0.75 4.49 4.24 3kwsB1 SER 240 HB2 0.01 0.05 0.13 -0.04 3.95 4.09 3kwsB1 SER 240 HB3 0.02 -0.09 0.01 -0.04 3.93 3.83 3kwsB1 GLY 241 H 0.10 0.45 -0.23 -0.55 8.43 8.19 3kwsB1 GLY 241 HA2 0.14 -0.11 0.33 -0.51 4.01 3.87 3kwsB1 GLY 241 HA3 0.15 0.02 0.22 -0.51 4.01 3.89 3kwsB1 GLY 242 H 0.10 0.57 -0.07 -0.55 8.43 8.49 3kwsB1 GLY 242 HA2 0.06 0.09 0.35 -0.51 4.01 4.00 3kwsB1 GLY 242 HA3 0.05 -0.01 0.25 -0.51 4.01 3.78 3kwsB1 GLU 243 H -0.12 0.11 0.19 -0.55 8.60 8.23 3kwsB1 GLU 243 HA -0.07 0.13 0.30 -0.75 4.29 3.90 3kwsB1 GLU 243 HB2 -0.20 0.01 0.12 -0.04 2.09 1.98 3kwsB1 GLU 243 HB3 -0.16 -0.02 0.14 -0.04 1.99 1.91 3kwsB1 GLU 243 HG2 -0.75 -0.03 0.08 -0.04 2.34 1.61 3kwsB1 GLU 243 HG3 -1.06 0.05 -0.22 -0.04 2.34 1.06 3kwsB1 TYR 244 H -0.07 0.45 -0.21 -0.55 8.29 7.90 3kwsB1 TYR 244 HA 0.08 0.15 0.67 -0.75 4.56 4.71 3kwsB1 TYR 244 HB2 0.07 0.10 0.06 -0.04 3.06 3.26 3kwsB1 TYR 244 HB3 0.09 -0.17 0.13 -0.04 2.98 2.99 3kwsB1 TYR 244 HD2 0.05 0.15 0.03 -0.04 7.15 7.34 3kwsB1 TYR 244 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.78 3kwsB1 LEU 245 H 0.13 0.56 -0.43 -0.55 8.37 8.08 3kwsB1 LEU 245 HA 0.18 0.02 0.54 -0.75 4.35 4.33 3kwsB1 LEU 245 HB2 0.13 -0.10 -0.12 -0.04 1.64 1.50 3kwsB1 LEU 245 HB3 0.16 0.08 0.03 -0.04 1.64 1.87 3kwsB1 LEU 245 HG 0.03 0.05 -0.09 -0.04 1.64 1.59 3kwsB1 LEU 245 HD13 0.17 -0.03 -0.24 -0.04 0.93 0.79 3kwsB1 LEU 245 HD23 -0.50 -0.02 -0.08 -0.04 0.89 0.25 3kwsB1 GLN 246 H 0.20 0.66 0.32 -0.55 8.47 9.10 3kwsB1 GLN 246 HA 0.18 0.16 0.68 -0.75 4.36 4.62 3kwsB1 GLN 246 HB2 0.15 0.04 -0.06 -0.04 2.15 2.25 3kwsB1 GLN 246 HB3 0.16 -0.06 -0.08 -0.04 2.02 2.00 3kwsB1 GLN 246 HG2 0.09 -0.01 -0.16 -0.04 2.40 2.28 3kwsB1 GLN 246 HG3 0.12 -0.12 -0.14 -0.04 2.39 2.21 3kwsB1 GLN 246 HE21 0.05 -0.03 -0.00 -0.04 6.97 6.95 3kwsB1 GLN 246 HE22 0.06 0.33 0.11 -0.04 7.69 8.15 3kwsB1 HIS 247 H 0.25 0.33 0.19 -0.55 8.41 8.64 3kwsB1 HIS 247 HA 0.27 0.09 0.51 -0.75 4.63 4.74 3kwsB1 HIS 247 HB2 0.10 0.07 -0.41 -0.04 3.26 2.98 3kwsB1 HIS 247 HB3 0.03 -0.03 -0.25 -0.04 3.20 2.91 3kwsB1 HIS 247 HD2 -0.35 -0.06 -0.29 -0.04 6.97 6.23 3kwsB1 HIS 247 HE1 0.08 -0.09 -0.09 -0.04 7.75 7.61 3kwsB1 VAL 248 H -0.45 0.36 0.22 -0.55 8.24 7.82 3kwsB1 VAL 248 HA -0.05 0.46 0.76 -0.75 4.13 4.54 3kwsB1 VAL 248 HB -0.09 -0.00 0.14 -0.04 2.12 2.13 3kwsB1 VAL 248 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.87 3kwsB1 VAL 248 HG23 -0.59 0.01 -0.19 -0.04 0.95 0.14 3kwsB1 HIS 249 H 0.13 0.58 0.43 -0.55 8.41 9.00 3kwsB1 HIS 249 HA 0.10 0.40 1.05 -0.75 4.63 5.43 3kwsB1 HIS 249 HB2 0.20 -0.07 0.16 -0.04 3.26 3.52 3kwsB1 HIS 249 HB3 0.18 -0.05 0.03 -0.04 3.20 3.32 3kwsB1 HIS 249 HD2 0.19 0.16 -0.03 -0.04 6.97 7.24 3kwsB1 HIS 249 HE1 0.20 -0.04 -0.13 -0.04 7.75 7.73 3kwsB1 VAL 250 H 0.18 0.52 0.31 -0.55 8.24 8.70 3kwsB1 VAL 250 HA 0.28 0.04 0.87 -0.75 4.13 4.57 3kwsB1 VAL 250 HB 0.17 0.06 -0.31 -0.04 2.12 2.00 3kwsB1 VAL 250 HG13 -0.29 0.02 -0.34 -0.04 0.97 0.32 3kwsB1 VAL 250 HG23 -0.63 0.01 -0.05 -0.04 0.95 0.24 3kwsB1 ALA 251 H 0.08 0.36 0.19 -0.55 8.40 8.48 3kwsB1 ALA 251 HA -0.11 0.17 0.50 -0.75 4.34 4.15 3kwsB1 ALA 251 HB3 0.03 0.06 0.02 -0.04 1.41 1.48 3kwsB1 SER 252 H -0.00 0.72 0.12 -0.55 8.46 8.76 3kwsB1 SER 252 HA 0.14 0.09 0.52 -0.75 4.49 4.48 3kwsB1 SER 252 HB2 0.06 -0.12 -0.00 -0.04 3.95 3.85 3kwsB1 SER 252 HB3 0.04 0.11 -0.32 -0.04 3.93 3.71 3kwsB1 ARG 253 H 0.08 0.07 -0.00 -0.55 8.46 8.05 3kwsB1 ARG 253 HA 0.42 0.28 0.36 -0.75 4.34 4.64 3kwsB1 ARG 253 HB2 -0.10 0.05 -0.03 -0.04 1.90 1.77 3kwsB1 ARG 253 HB3 -0.20 0.14 0.16 -0.04 1.80 1.85 3kwsB1 ARG 253 HG2 0.07 0.10 -0.21 -0.04 1.67 1.59 3kwsB1 ARG 253 HG3 -0.15 -0.23 0.02 -0.04 1.67 1.27 3kwsB1 ARG 253 HD2 -0.72 -0.10 0.02 -0.04 3.22 2.38 3kwsB1 ARG 253 HD3 -0.36 0.19 0.19 -0.04 3.22 3.20 3kwsB1 LYS 254 H 0.24 -0.23 -0.11 -0.55 8.42 7.76 3kwsB1 LYS 254 HA 0.53 0.36 0.86 -0.75 4.32 5.30 3kwsB1 LYS 254 HB2 0.15 -0.13 0.07 -0.04 1.87 1.92 3kwsB1 LYS 254 HB3 0.20 0.07 0.02 -0.04 1.79 2.04 3kwsB1 LYS 254 HG2 0.20 0.14 0.05 -0.04 1.46 1.80 3kwsB1 LYS 254 HG3 0.11 -0.11 -0.20 -0.04 1.46 1.22 3kwsB1 LYS 254 HD2 0.06 0.03 0.00 -0.04 1.69 1.74 3kwsB1 LYS 254 HD3 0.07 -0.05 0.02 -0.04 1.68 1.68 3kwsB1 LYS 254 HE2 0.07 0.01 -0.00 -0.04 2.99 3.02 3kwsB1 LYS 254 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.03 3kwsB1 ARG 255 H 0.18 -0.20 -0.05 -0.55 8.46 7.84 3kwsB1 ARG 255 HA 0.05 0.34 0.75 -0.75 4.34 4.73 3kwsB1 ARG 255 HB2 0.02 -0.15 -0.08 -0.04 1.90 1.66 3kwsB1 ARG 255 HB3 -0.02 0.07 0.02 -0.04 1.80 1.83 3kwsB1 ARG 255 HG2 0.07 0.15 -0.18 -0.04 1.67 1.67 3kwsB1 ARG 255 HG3 0.10 -0.11 -0.27 -0.04 1.67 1.35 3kwsB1 ARG 255 HD2 0.02 0.03 -0.06 -0.04 3.22 3.16 3kwsB1 ARG 255 HD3 0.04 0.06 -0.07 -0.04 3.22 3.21 3kwsB1 ARG 256 H -0.05 0.14 -0.19 -0.55 8.46 7.80 3kwsB1 ARG 256 HA -0.31 0.21 0.34 -0.75 4.34 3.82 3kwsB1 ARG 256 HB2 -2.24 0.02 -0.22 -0.04 1.90 -0.58 3kwsB1 ARG 256 HB3 -0.72 0.11 0.08 -0.04 1.80 1.23 3kwsB1 ARG 256 HG2 -0.47 -0.05 0.20 -0.04 1.67 1.31 3kwsB1 ARG 256 HG3 -0.80 0.01 0.06 -0.04 1.67 0.90 3kwsB1 ARG 256 HD2 -2.07 0.01 -0.07 -0.04 3.22 1.05 3kwsB1 ARG 256 HD3 -0.62 0.00 -0.02 -0.04 3.22 2.54 3kwsB1 SER 257 H -0.06 -0.14 -0.25 -0.55 8.46 7.45 3kwsB1 SER 257 HA -0.08 0.21 0.47 -0.75 4.49 4.34 3kwsB1 SER 257 HB2 -0.02 -0.12 -0.10 -0.04 3.95 3.67 3kwsB1 SER 257 HB3 -0.03 -0.04 -0.15 -0.04 3.93 3.67 3kwsB1 PRO 259 HA 0.06 -0.25 0.06 -0.51 4.44 3.81 3kwsB1 PRO 259 HB2 -0.10 0.07 0.04 -0.04 2.28 2.25 3kwsB1 PRO 259 HB3 -0.09 0.02 -0.08 -0.04 2.02 1.84 3kwsB1 PRO 259 HG2 -0.75 0.08 -0.13 -0.04 2.03 1.19 3kwsB1 PRO 259 HG3 -0.32 -0.06 -0.18 -0.04 2.03 1.43 3kwsB1 PRO 259 HD2 -0.29 0.06 -0.18 -0.04 3.68 3.23 3kwsB1 PRO 259 HD3 -0.25 0.09 -0.92 -0.04 3.65 2.53 3kwsB1 GLY 260 H 0.08 0.04 0.04 -0.55 8.43 8.03 3kwsB1 GLY 260 HA2 0.05 0.13 0.38 -0.51 4.01 4.07 3kwsB1 GLY 260 HA3 0.06 0.31 0.79 -0.51 4.01 4.66 3kwsB1 GLU 261 H 0.04 0.15 -0.22 -0.55 8.60 8.02 3kwsB1 GLU 261 HA 0.03 0.19 0.38 -0.75 4.29 4.14 3kwsB1 GLU 261 HB2 0.02 -0.12 0.04 -0.04 2.09 1.99 3kwsB1 GLU 261 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 3kwsB1 GLU 261 HG2 0.03 0.09 0.00 -0.04 2.34 2.42 3kwsB1 GLU 261 HG3 0.03 0.12 -0.01 -0.04 2.34 2.44 3kwsB1 ASP 262 H 0.03 -0.06 -0.35 -0.55 8.40 7.48 3kwsB1 ASP 262 HA 0.03 0.32 0.82 -0.75 4.63 5.06 3kwsB1 ASP 262 HB2 0.04 -0.14 0.00 -0.04 2.71 2.58 3kwsB1 ASP 262 HB3 0.05 0.12 0.12 -0.04 2.70 2.95 3kwsB1 GLY 263 H 0.02 0.44 -0.33 -0.55 8.43 8.01 3kwsB1 GLY 263 HA2 0.01 0.16 0.32 -0.51 4.01 3.99 3kwsB1 GLY 263 HA3 0.01 0.04 0.34 -0.51 4.01 3.88 3kwsB1 ASP 264 H -0.01 0.18 0.20 -0.55 8.40 8.22 3kwsB1 ASP 264 HA -0.04 0.12 0.26 -0.75 4.63 4.21 3kwsB1 ASP 264 HB2 -0.02 0.00 0.10 -0.04 2.71 2.75 3kwsB1 ASP 264 HB3 -0.04 0.05 0.04 -0.04 2.70 2.71 3kwsB1 ALA 265 H -0.03 0.35 -0.29 -0.55 8.40 7.87 3kwsB1 ALA 265 HA -0.10 0.15 0.53 -0.75 4.34 4.16 3kwsB1 ALA 265 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.32 3kwsB1 ASP 266 H -0.09 0.48 -0.52 -0.55 8.40 7.72 3kwsB1 ASP 266 HA -0.42 0.10 0.56 -0.75 4.63 4.12 3kwsB1 ASP 266 HB2 -0.01 0.26 0.13 -0.04 2.71 3.04 3kwsB1 ASP 266 HB3 0.09 0.02 0.08 -0.04 2.70 2.85 3kwsB1 ASN 267 H -0.59 0.53 -0.02 -0.55 8.53 7.91 3kwsB1 ASN 267 HA -0.31 0.10 0.85 -0.75 4.76 4.65 3kwsB1 ASN 267 HB2 -0.19 0.17 -0.13 -0.04 2.88 2.70 3kwsB1 ASN 267 HB3 -0.25 0.05 0.14 -0.04 2.79 2.69 3kwsB1 ASN 267 HD21 -0.06 0.01 0.01 -0.04 7.03 6.95 3kwsB1 ASN 267 HD22 -0.09 0.09 0.01 -0.04 7.74 7.71 3kwsB1 TYR 268 H -0.26 0.22 0.07 -0.55 8.29 7.77 3kwsB1 TYR 268 HA -0.45 0.21 0.85 -0.75 4.56 4.41 3kwsB1 TYR 268 HB2 -1.08 0.07 -0.05 -0.04 3.06 1.96 3kwsB1 TYR 268 HB3 -1.42 0.03 0.09 -0.04 2.98 1.64 3kwsB1 TYR 268 HD2 -1.15 0.05 -0.10 -0.04 7.15 5.90 3kwsB1 TYR 268 HE2 -0.27 0.04 -0.10 -0.04 6.85 6.48 3kwsB1 ILE 269 H -0.13 0.12 -0.07 -0.55 8.25 7.62 3kwsB1 ILE 269 HA 0.10 0.18 0.29 -0.75 4.18 4.00 3kwsB1 ILE 269 HB -0.01 -0.05 0.07 -0.04 1.89 1.86 3kwsB1 ILE 269 HG12 0.11 0.21 0.03 -0.04 1.49 1.80 3kwsB1 ILE 269 HG13 0.01 -0.20 0.07 -0.04 1.21 1.05 3kwsB1 ILE 269 HG23 0.04 0.04 -0.19 -0.04 0.93 0.78 3kwsB1 ILE 269 HD13 0.02 0.03 -0.01 -0.04 0.88 0.87 3kwsB1 ASN 270 H -0.02 0.10 -0.14 -0.55 8.53 7.92 3kwsB1 ASN 270 HA 0.05 0.14 0.42 -0.75 4.76 4.62 3kwsB1 ASN 270 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 3kwsB1 ASN 270 HB3 -0.00 -0.04 0.10 -0.04 2.79 2.81 3kwsB1 ASN 270 HD21 -0.01 0.05 0.01 -0.04 7.03 7.05 3kwsB1 ASN 270 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 3kwsB1 GLY 271 H 0.16 0.08 -0.28 -0.55 8.43 7.85 3kwsB1 GLY 271 HA2 0.32 -0.02 0.33 -0.51 4.01 4.14 3kwsB1 GLY 271 HA3 0.62 0.07 0.29 -0.51 4.01 4.47 3kwsB1 PHE 272 H 0.31 0.55 -0.11 -0.55 8.34 8.55 3kwsB1 PHE 272 HA 0.37 0.03 0.42 -0.75 4.62 4.69 3kwsB1 PHE 272 HB2 0.16 0.05 0.10 -0.04 3.15 3.42 3kwsB1 PHE 272 HB3 0.08 0.07 0.01 -0.04 3.06 3.18 3kwsB1 PHE 272 HD2 0.41 0.02 -0.31 -0.04 7.28 7.36 3kwsB1 PHE 272 HE2 0.24 0.02 -0.05 -0.04 7.38 7.54 3kwsB1 PHE 272 HZ -0.03 -0.06 -0.06 -0.04 7.32 7.13 3kwsB1 LYS 273 H 0.19 0.47 -0.22 -0.55 8.42 8.31 3kwsB1 LYS 273 HA -0.02 0.05 0.44 -0.75 4.32 4.03 3kwsB1 LYS 273 HB2 0.07 0.11 0.14 -0.04 1.87 2.14 3kwsB1 LYS 273 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 3kwsB1 LYS 273 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 3kwsB1 LYS 273 HG3 0.04 0.09 0.04 -0.04 1.46 1.59 3kwsB1 LYS 273 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 3kwsB1 LYS 273 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3kwsB1 LYS 273 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 3kwsB1 LYS 273 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 3kwsB1 GLY 274 H 0.20 0.29 -0.24 -0.55 8.43 8.13 3kwsB1 GLY 274 HA2 0.11 0.03 0.44 -0.51 4.01 4.07 3kwsB1 GLY 274 HA3 0.22 -0.09 0.20 -0.51 4.01 3.84 3kwsB1 LEU 275 H 0.21 0.39 -0.11 -0.55 8.37 8.31 3kwsB1 LEU 275 HA -0.03 0.02 0.21 -0.75 4.35 3.79 3kwsB1 LEU 275 HB2 0.36 0.07 0.10 -0.04 1.64 2.13 3kwsB1 LEU 275 HB3 0.22 0.00 -0.05 -0.04 1.64 1.77 3kwsB1 LEU 275 HG -0.19 0.09 -0.04 -0.04 1.64 1.46 3kwsB1 LEU 275 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 3kwsB1 LEU 275 HD23 -1.24 -0.01 -0.11 -0.04 0.89 -0.51 3kwsB1 LYS 276 H 0.03 0.43 -0.34 -0.55 8.42 7.98 3kwsB1 LYS 276 HA 0.04 0.02 0.24 -0.75 4.32 3.87 3kwsB1 LYS 276 HB2 -0.13 0.08 0.16 -0.04 1.87 1.94 3kwsB1 LYS 276 HB3 -0.13 -0.06 0.12 -0.04 1.79 1.69 3kwsB1 LYS 276 HG2 -0.46 -0.02 -0.03 -0.04 1.46 0.91 3kwsB1 LYS 276 HG3 -0.75 0.06 0.00 -0.04 1.46 0.74 3kwsB1 LYS 276 HD2 -0.48 -0.11 -0.03 -0.04 1.69 1.02 3kwsB1 LYS 276 HD3 -0.38 -0.03 0.01 -0.04 1.68 1.25 3kwsB1 LYS 276 HE2 -1.23 -0.01 -0.04 -0.04 2.99 1.68 3kwsB1 LYS 276 HE3 -2.20 -0.11 -0.01 -0.04 2.99 0.62 3kwsB1 ILE 278 HA 0.04 -0.12 0.29 -0.75 4.18 3.64 3kwsB1 ILE 278 HB 0.06 -0.08 0.06 -0.04 1.89 1.89 3kwsB1 ILE 278 HG12 0.08 0.12 -0.01 -0.04 1.49 1.64 3kwsB1 ILE 278 HG13 0.15 -0.04 -0.34 -0.04 1.21 0.94 3kwsB1 ILE 278 HG23 0.07 0.03 0.08 -0.04 0.93 1.06 3kwsB1 ILE 278 HD13 0.05 0.04 -0.07 -0.04 0.88 0.85 3kwsB1 GLY 279 H 0.07 0.47 -1.33 -0.55 8.43 7.09 3kwsB1 GLY 279 HA2 0.07 -0.00 0.27 -0.51 4.01 3.84 3kwsB1 GLY 279 HA3 0.04 -0.05 0.41 -0.51 4.01 3.89 3kwsB1 TYR 280 H 0.22 0.60 -0.13 -0.55 8.29 8.42 3kwsB1 TYR 280 HA -0.01 0.03 0.12 -0.75 4.56 3.96 3kwsB1 TYR 280 HB2 -0.01 0.06 0.02 -0.04 3.06 3.09 3kwsB1 TYR 280 HB3 0.06 -0.04 -0.01 -0.04 2.98 2.95 3kwsB1 TYR 280 HD2 -0.06 0.09 -0.18 -0.04 7.15 6.96 3kwsB1 TYR 280 HE2 -0.06 0.06 -0.58 -0.04 6.85 6.23 3kwsB1 ASN 281 H -0.39 0.12 0.13 -0.55 8.53 7.85 3kwsB1 ASN 281 HA -0.28 0.00 1.01 -0.75 4.76 4.74 3kwsB1 ASN 281 HB2 -0.15 0.00 0.17 -0.04 2.88 2.86 3kwsB1 ASN 281 HB3 -0.10 0.16 -0.07 -0.04 2.79 2.73 3kwsB1 ASN 281 HD21 -0.08 -0.03 0.00 -0.04 7.03 6.88 3kwsB1 ASN 281 HD22 -0.09 0.00 0.04 -0.04 7.74 7.65 3kwsB1 ASN 282 H -1.57 0.05 -0.13 -0.55 8.53 6.33 3kwsB1 ASN 282 HA -0.39 0.20 0.71 -0.75 4.76 4.52 3kwsB1 ASN 282 HB2 -0.38 -0.02 -0.12 -0.04 2.88 2.32 3kwsB1 ASN 282 HB3 0.07 0.00 0.16 -0.04 2.79 2.98 3kwsB1 ASN 282 HD21 -0.06 0.03 -0.02 -0.04 7.03 6.94 3kwsB1 ASN 282 HD22 -0.06 0.15 0.06 -0.04 7.74 7.85 3kwsB1 TYR 283 H 0.30 0.16 0.09 -0.55 8.29 8.29 3kwsB1 TYR 283 HA -0.00 0.31 0.76 -0.75 4.56 4.87 3kwsB1 TYR 283 HB2 0.22 -0.11 -0.01 -0.04 3.06 3.11 3kwsB1 TYR 283 HB3 0.09 -0.02 -0.18 -0.04 2.98 2.83 3kwsB1 TYR 283 HD2 0.06 0.02 -0.19 -0.04 7.15 6.99 3kwsB1 TYR 283 HE2 0.00 0.09 -0.19 -0.04 6.85 6.71 3kwsB1 VAL 284 H 0.13 0.70 0.16 -0.55 8.24 8.68 3kwsB1 VAL 284 HA 0.06 0.12 0.70 -0.75 4.13 4.26 3kwsB1 VAL 284 HB 0.02 -0.03 -0.00 -0.04 2.12 2.07 3kwsB1 VAL 284 HG13 0.22 -0.03 -0.22 -0.04 0.97 0.90 3kwsB1 VAL 284 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 3kwsB1 SER 285 H 0.07 0.79 0.18 -0.55 8.46 8.96 3kwsB1 SER 285 HA 0.34 0.31 0.93 -0.75 4.49 5.32 3kwsB1 SER 285 HB2 0.23 -0.01 -0.21 -0.04 3.95 3.92 3kwsB1 SER 285 HB3 0.40 0.02 -0.01 -0.04 3.93 4.30 3kwsB1 PHE 286 H 0.66 0.66 0.37 -0.55 8.34 9.48 3kwsB1 PHE 286 HA 0.07 0.15 0.57 -0.75 4.62 4.65 3kwsB1 PHE 286 HB2 0.05 -0.07 0.33 -0.04 3.15 3.43 3kwsB1 PHE 286 HB3 -0.08 -0.01 -0.01 -0.04 3.06 2.92 3kwsB1 PHE 286 HD2 0.03 0.03 -0.00 -0.04 7.28 7.30 3kwsB1 PHE 286 HE2 0.09 0.01 -0.06 -0.04 7.38 7.38 3kwsB1 PHE 286 HZ 0.15 -0.04 -0.28 -0.04 7.32 7.11 3kwsB1 GLU 287 H 0.01 0.58 0.27 -0.55 8.60 8.91 3kwsB1 GLU 287 HA -0.07 0.00 0.68 -0.75 4.29 4.15 3kwsB1 GLU 287 HB2 -0.61 0.00 -0.00 -0.04 2.09 1.44 3kwsB1 GLU 287 HB3 -0.35 0.00 0.16 -0.04 1.99 1.77 3kwsB1 GLU 287 HG2 -0.10 0.00 -0.17 -0.04 2.34 2.02 3kwsB1 GLU 287 HG3 -0.12 0.00 -0.00 -0.04 2.34 2.18 3kwsB1 CYS 288 H -0.04 0.34 0.10 -0.55 8.50 8.35 3kwsB1 CYS 288 HA -0.13 0.11 0.61 -0.75 4.58 4.41 3kwsB1 CYS 288 HB2 -0.09 -0.04 -0.03 -0.04 2.97 2.77 3kwsB1 CYS 288 HB3 -0.08 0.05 -0.09 -0.04 2.97 2.80 3kwsB1 GLY 289 H -0.13 0.72 0.44 -0.55 8.43 8.91 3kwsB1 GLY 289 HA2 -0.07 0.16 0.67 -0.51 4.01 4.26 3kwsB1 GLY 289 HA3 -0.09 0.04 0.39 -0.51 4.01 3.84 3kwsB1 CYS 290 H -0.05 0.29 0.11 -0.55 8.50 8.31 3kwsB1 CYS 290 HA -0.02 -0.06 0.77 -0.75 4.58 4.52 3kwsB1 CYS 290 HB2 -0.05 0.14 -0.33 -0.04 2.97 2.70 3kwsB1 CYS 290 HB3 -0.04 0.05 0.03 -0.04 2.97 2.96 3kwsB1 GLN 291 H -0.01 -0.01 0.12 -0.55 8.47 8.02 3kwsB1 GLN 291 HA -0.02 0.24 0.83 -0.75 4.36 4.66 3kwsB1 GLN 291 HB2 0.00 -0.09 0.13 -0.04 2.15 2.14 3kwsB1 GLN 291 HB3 -0.00 0.07 0.02 -0.04 2.02 2.06 3kwsB1 GLN 291 HG2 -0.01 -0.15 -0.07 -0.04 2.40 2.13 3kwsB1 GLN 291 HG3 -0.00 0.03 -0.03 -0.04 2.39 2.35 3kwsB1 GLN 291 HE21 -0.03 0.08 -0.09 -0.04 6.97 6.88 3kwsB1 GLN 291 HE22 -0.04 -0.08 -0.18 -0.04 7.69 7.35 3kwsB1 GLY 292 H 0.00 -0.07 0.05 -0.55 8.43 7.87 3kwsB1 GLY 292 HA2 0.00 0.21 0.62 -0.51 4.01 4.34 3kwsB1 GLY 292 HA3 0.01 -0.01 0.35 -0.51 4.01 3.84 3kwsB1 ASP 293 H 0.01 0.14 0.14 -0.55 8.40 8.15 3kwsB1 ASP 293 HA -0.01 0.16 0.59 -0.75 4.63 4.62 3kwsB1 ASP 293 HB2 0.01 0.10 0.15 -0.04 2.71 2.93 3kwsB1 ASP 293 HB3 0.02 -0.04 0.20 -0.04 2.70 2.83 3kwsB1 ARG 294 H -0.03 0.27 0.21 -0.55 8.46 8.36 3kwsB1 ARG 294 HA -0.03 0.01 0.29 -0.75 4.34 3.86 3kwsB1 ARG 294 HB2 -0.07 0.05 0.17 -0.04 1.90 2.02 3kwsB1 ARG 294 HB3 -0.11 -0.02 0.11 -0.04 1.80 1.75 3kwsB1 ARG 294 HG2 -0.19 0.03 0.03 -0.04 1.67 1.50 3kwsB1 ARG 294 HG3 -0.10 -0.04 0.06 -0.04 1.67 1.55 3kwsB1 ARG 294 HD2 -0.13 -0.14 -0.04 -0.04 3.22 2.88 3kwsB1 ARG 294 HD3 -0.16 0.32 -0.29 -0.04 3.22 3.05 3kwsB1 ASN 295 H -0.01 0.06 -0.17 -0.55 8.53 7.86 3kwsB1 ASN 295 HA 0.13 0.17 0.44 -0.75 4.76 4.74 3kwsB1 ASN 295 HB2 0.04 -0.07 0.02 -0.04 2.88 2.84 3kwsB1 ASN 295 HB3 0.11 0.08 0.05 -0.04 2.79 2.99 3kwsB1 ASN 295 HD21 -0.02 0.03 0.01 -0.04 7.03 7.00 3kwsB1 ASN 295 HD22 -0.01 -0.08 0.04 -0.04 7.74 7.66 3kwsB1 VAL 296 H 0.05 0.26 -0.45 -0.55 8.24 7.55 3kwsB1 VAL 296 HA 0.07 0.21 0.81 -0.75 4.13 4.47 3kwsB1 VAL 296 HB 0.04 0.02 0.19 -0.04 2.12 2.32 3kwsB1 VAL 296 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.90 3kwsB1 VAL 296 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.90 3kwsB1 VAL 297 H 0.05 0.55 0.13 -0.55 8.24 8.42 3kwsB1 VAL 297 HA 0.07 0.10 0.34 -0.75 4.13 3.88 3kwsB1 VAL 297 HB 0.05 -0.02 0.03 -0.04 2.12 2.14 3kwsB1 VAL 297 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 3kwsB1 VAL 297 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 3kwsB1 VAL 298 H 0.09 0.49 -0.04 -0.55 8.24 8.23 3kwsB1 VAL 298 HA 0.13 0.02 0.55 -0.75 4.13 4.08 3kwsB1 VAL 298 HB 0.21 0.16 0.14 -0.04 2.12 2.59 3kwsB1 VAL 298 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 3kwsB1 VAL 298 HG23 -0.10 0.00 0.05 -0.04 0.95 0.86 3kwsB1 PRO 299 HA 0.12 0.08 0.48 -0.51 4.44 4.61 3kwsB1 PRO 299 HB2 0.07 0.05 0.01 -0.04 2.28 2.36 3kwsB1 PRO 299 HB3 0.02 0.05 0.08 -0.04 2.02 2.14 3kwsB1 PRO 299 HG2 0.13 0.21 0.10 -0.04 2.03 2.43 3kwsB1 PRO 299 HG3 0.09 0.04 0.06 -0.04 2.03 2.18 3kwsB1 PRO 299 HD2 0.17 0.02 -0.52 -0.04 3.68 3.31 3kwsB1 PRO 299 HD3 0.42 0.13 0.04 -0.04 3.65 4.20 3kwsB1 ALA 300 H 0.11 0.35 -0.33 -0.55 8.40 7.99 3kwsB1 ALA 300 HA 0.08 0.01 0.44 -0.75 4.34 4.12 3kwsB1 ALA 300 HB3 0.07 0.03 0.11 -0.04 1.41 1.57 3kwsB1 ALA 301 H 0.17 0.50 -0.17 -0.55 8.40 8.35 3kwsB1 ALA 301 HA 0.13 0.09 0.55 -0.75 4.34 4.36 3kwsB1 ALA 301 HB3 0.28 0.00 0.15 -0.04 1.41 1.80 3kwsB1 VAL 302 H 0.27 0.52 -0.03 -0.55 8.24 8.46 3kwsB1 VAL 302 HA 0.30 -0.00 0.50 -0.75 4.13 4.17 3kwsB1 VAL 302 HB 0.13 0.10 0.16 -0.04 2.12 2.47 3kwsB1 VAL 302 HG13 0.05 0.02 -0.10 -0.04 0.97 0.90 3kwsB1 VAL 302 HG23 0.19 0.02 0.01 -0.04 0.95 1.13 3kwsB1 LYS 303 H 0.12 0.64 -0.14 -0.55 8.42 8.48 3kwsB1 LYS 303 HA 0.08 0.07 0.45 -0.75 4.32 4.16 3kwsB1 LYS 303 HB2 0.06 0.08 0.11 -0.04 1.87 2.09 3kwsB1 LYS 303 HB3 0.08 0.10 0.17 -0.04 1.79 2.10 3kwsB1 LYS 303 HG2 0.07 -0.08 -0.23 -0.04 1.46 1.18 3kwsB1 LYS 303 HG3 0.06 0.01 0.02 -0.04 1.46 1.50 3kwsB1 LYS 303 HD2 0.05 0.03 -0.01 -0.04 1.69 1.72 3kwsB1 LYS 303 HD3 0.06 -0.01 0.00 -0.04 1.68 1.68 3kwsB1 LYS 303 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.93 3kwsB1 LYS 303 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 3kwsB1 LEU 304 H 0.11 0.57 -0.13 -0.55 8.37 8.38 3kwsB1 LEU 304 HA 0.11 0.00 0.45 -0.75 4.35 4.15 3kwsB1 LEU 304 HB2 0.09 0.00 0.14 -0.04 1.64 1.83 3kwsB1 LEU 304 HB3 0.11 0.00 0.15 -0.04 1.64 1.86 3kwsB1 LEU 304 HG 0.11 0.00 -0.01 -0.04 1.64 1.70 3kwsB1 LEU 304 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 3kwsB1 LEU 304 HD23 0.20 0.01 -0.28 -0.04 0.89 0.77 3kwsB1 LEU 305 H 0.14 0.71 -0.11 -0.55 8.37 8.57 3kwsB1 LEU 305 HA 0.29 -0.06 0.36 -0.75 4.35 4.18 3kwsB1 LEU 305 HB2 0.16 0.16 0.12 -0.04 1.64 2.04 3kwsB1 LEU 305 HB3 0.22 -0.02 -0.00 -0.04 1.64 1.80 3kwsB1 LEU 305 HG -0.01 0.19 0.05 -0.04 1.64 1.83 3kwsB1 LEU 305 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.73 3kwsB1 LEU 305 HD23 -0.40 -0.04 -0.09 -0.04 0.89 0.32 3kwsB1 ARG 306 H 0.13 0.61 -0.20 -0.55 8.46 8.45 3kwsB1 ARG 306 HA 0.13 0.06 0.43 -0.75 4.34 4.21 3kwsB1 ARG 306 HB2 0.09 0.08 0.16 -0.04 1.90 2.19 3kwsB1 ARG 306 HB3 0.08 -0.03 0.03 -0.04 1.80 1.84 3kwsB1 ARG 306 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.63 3kwsB1 ARG 306 HG3 0.05 0.07 0.08 -0.04 1.67 1.83 3kwsB1 ARG 306 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 3kwsB1 ARG 306 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 3kwsB1 GLU 307 H 0.14 0.56 -0.10 -0.55 8.60 8.66 3kwsB1 GLU 307 HA 0.11 0.00 0.45 -0.75 4.29 4.10 3kwsB1 GLU 307 HB2 0.12 0.05 0.19 -0.04 2.09 2.41 3kwsB1 GLU 307 HB3 0.09 0.00 0.02 -0.04 1.99 2.06 3kwsB1 GLU 307 HG2 0.07 -0.03 0.04 -0.04 2.34 2.38 3kwsB1 GLU 307 HG3 0.09 0.26 0.09 -0.04 2.34 2.73 3kwsB1 GLN 308 H 0.24 0.62 -0.11 -0.55 8.47 8.67 3kwsB1 GLN 308 HA 0.18 0.03 0.40 -0.75 4.36 4.21 3kwsB1 GLN 308 HB2 0.39 0.12 0.09 -0.04 2.15 2.71 3kwsB1 GLN 308 HB3 0.26 -0.13 -0.04 -0.04 2.02 2.06 3kwsB1 GLN 308 HG2 0.10 -0.01 0.02 -0.04 2.40 2.47 3kwsB1 GLN 308 HG3 0.15 0.13 0.05 -0.04 2.39 2.68 3kwsB1 GLN 308 HE21 -0.00 0.42 0.22 -0.04 6.97 7.56 3kwsB1 GLN 308 HE22 0.06 0.00 0.04 -0.04 7.69 7.74 3kwsB1 TRP 309 H 0.47 0.57 -0.21 -0.55 7.97 8.25 3kwsB1 TRP 309 HA 0.04 0.00 0.40 -0.75 4.62 4.31 3kwsB1 TRP 309 HB2 -0.32 0.01 0.09 -0.04 3.23 2.97 3kwsB1 TRP 309 HB3 -0.05 0.11 0.16 -0.04 3.23 3.40 3kwsB1 TRP 309 HD1 -0.06 -0.02 -0.10 -0.04 7.22 7.00 3kwsB1 TRP 309 HE1 -0.07 0.45 -0.01 -0.04 10.20 10.53 3kwsB1 TRP 309 HE3 -1.65 -0.11 -0.03 -0.04 7.59 5.77 3kwsB1 TRP 309 HZ2 -0.06 0.10 -0.44 -0.04 7.44 7.00 3kwsB1 TRP 309 HZ3 -0.25 -0.09 -0.03 -0.04 7.13 6.72 3kwsB1 TRP 309 HH2 -0.04 0.05 -0.22 -0.04 7.19 6.95 3kwsB1 GLU 310 H 0.22 0.38 -0.18 -0.55 8.60 8.47 3kwsB1 GLU 310 HA -0.02 0.00 0.37 -0.75 4.29 3.90 3kwsB1 GLU 310 HB2 0.11 0.00 0.13 -0.04 2.09 2.30 3kwsB1 GLU 310 HB3 0.09 0.08 0.17 -0.04 1.99 2.30 3kwsB1 GLU 310 HG2 0.05 -0.09 -0.00 -0.04 2.34 2.26 3kwsB1 GLU 310 HG3 0.03 0.01 -0.18 -0.04 2.34 2.15 3kwsB1 GLN 311 H 0.09 0.28 -0.30 -0.55 8.47 7.99 3kwsB1 GLN 311 HA 0.01 0.06 0.49 -0.75 4.36 4.17 3kwsB1 GLN 311 HB2 0.07 0.06 0.04 -0.04 2.15 2.28 3kwsB1 GLN 311 HB3 0.03 -0.09 0.03 -0.04 2.02 1.95 3kwsB1 GLN 311 HG2 0.04 -0.03 0.01 -0.04 2.40 2.38 3kwsB1 GLN 311 HG3 0.07 0.27 0.05 -0.04 2.39 2.74 3kwsB1 GLN 311 HE21 0.05 -0.07 -0.06 -0.04 6.97 6.85 3kwsB1 GLN 311 HE22 0.09 0.01 -0.33 -0.04 7.69 7.42 3kwsB1 ALA 312 H -0.02 0.33 -0.41 -0.55 8.40 7.75 3kwsB1 ALA 312 HA -0.01 -0.01 0.25 -0.75 4.34 3.82 3kwsB1 ALA 312 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.32