============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 1 0.900 216.597 106.303 184.197 -99.200 -91.000 TYR 17 0.840 233.324 86.796 169.190 -99.200 -91.000 PHE 36 1.000 242.789 85.527 171.606 -99.200 -91.000 PHE 44 1.000 235.306 90.231 173.715 -99.200 -91.000 HIS 62 0.900 225.645 85.972 182.657 -99.200 -91.000 TRP 63 1.040 220.201 91.290 177.572 -99.200 -91.000 TRP6 63 1.020 222.060 92.112 176.333 -99.200 -91.000 HIS 70 0.900 231.188 95.321 191.936 -99.200 -91.000 TYR 78 0.840 227.675 85.077 167.715 -99.200 -91.000 TYR 82 0.840 229.910 71.814 168.011 -99.200 -91.000 PHE 101 1.000 237.480 82.896 199.398 -99.200 -91.000 TYR 124 0.840 221.296 95.419 188.322 -99.200 -91.000 HIS 126 0.900 218.824 88.946 196.556 -99.200 -91.000 HIS 132 0.900 224.740 83.066 191.285 -99.200 -91.000 TYR 142 0.840 239.664 90.189 192.752 -99.200 -91.000 PHE 156 1.000 223.941 85.513 186.554 -99.200 -91.000 PHE 158 1.000 222.810 74.950 189.442 -99.200 -91.000 TYR 164 0.840 214.597 78.025 200.761 -99.200 -91.000 TRP 171 1.040 224.064 79.217 204.569 -99.200 -91.000 TRP6 171 1.020 225.421 77.926 203.142 -99.200 -91.000 TYR 178 0.840 233.913 80.876 209.922 -99.200 -91.000 TYR 184 0.840 239.378 78.561 210.148 -99.200 -91.000 PHE 187 1.000 228.271 75.690 208.685 -99.200 -91.000 TYR 188 0.840 238.600 73.088 209.974 -99.200 -91.000 TYR 199 0.840 228.127 79.751 212.827 -99.200 -91.000 PHE 201 1.000 232.075 83.666 214.545 -99.200 -91.000 TRP 206 1.040 237.399 83.294 213.401 -99.200 -91.000 TRP6 206 1.020 235.918 84.616 212.115 -99.200 -91.000 PHE 234 1.000 226.476 91.903 203.260 -99.200 -91.000 HIS 237 0.900 226.898 95.461 210.142 -99.200 -91.000 TRP 239 1.040 233.205 94.748 208.902 -99.200 -91.000 TRP6 239 1.020 233.353 93.166 207.152 -99.200 -91.000 HIS 252 0.900 246.181 84.959 212.555 -99.200 -91.000 TRP 264 1.040 240.012 76.597 197.384 -99.200 -91.000 TRP6 264 1.020 238.885 77.955 198.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ka0A1 HIS 47 HA 0.02 -0.01 0.18 -0.75 4.63 4.06 3ka0A1 HIS 47 HB2 0.01 -0.06 0.03 -0.04 3.26 3.21 3ka0A1 HIS 47 HB3 0.02 -0.00 -0.08 -0.04 3.20 3.09 3ka0A1 HIS 47 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 3ka0A1 HIS 47 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 3ka0A1 VAL 48 H 0.09 0.14 0.06 -0.55 8.24 7.98 3ka0A1 VAL 48 HA 0.07 0.11 0.78 -0.75 4.13 4.34 3ka0A1 VAL 48 HB 0.05 -0.03 0.15 -0.04 2.12 2.25 3ka0A1 VAL 48 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 3ka0A1 VAL 48 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.94 3ka0A1 LYS 49 H 0.06 0.21 0.18 -0.55 8.42 8.31 3ka0A1 LYS 49 HA 0.04 0.14 0.88 -0.75 4.32 4.62 3ka0A1 LYS 49 HB2 0.02 0.02 0.06 -0.04 1.87 1.92 3ka0A1 LYS 49 HB3 0.00 0.11 0.00 -0.04 1.79 1.86 3ka0A1 LYS 49 HG2 -0.04 0.02 -0.05 -0.04 1.46 1.35 3ka0A1 LYS 49 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 3ka0A1 LYS 49 HD2 0.01 0.15 -0.24 -0.04 1.69 1.57 3ka0A1 LYS 49 HD3 0.00 0.02 -0.46 -0.04 1.68 1.20 3ka0A1 LYS 49 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.85 3ka0A1 LYS 49 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.83 3ka0A1 SER 50 H 0.10 0.10 0.13 -0.55 8.46 8.24 3ka0A1 SER 50 HA 0.10 0.01 0.41 -0.75 4.49 4.27 3ka0A1 SER 50 HB2 0.10 -0.04 0.10 -0.04 3.95 4.07 3ka0A1 SER 50 HB3 0.10 -0.03 0.12 -0.04 3.93 4.08 3ka0A1 GLY 51 H 0.11 0.02 0.13 -0.55 8.43 8.15 3ka0A1 GLY 51 HA2 0.35 0.16 0.59 -0.51 4.01 4.60 3ka0A1 GLY 51 HA3 0.09 -0.01 0.32 -0.51 4.01 3.91 3ka0A1 LEU 52 H -0.16 0.11 0.11 -0.55 8.37 7.88 3ka0A1 LEU 52 HA -1.45 0.11 0.38 -0.75 4.35 2.64 3ka0A1 LEU 52 HB2 -2.18 0.07 0.02 -0.04 1.64 -0.48 3ka0A1 LEU 52 HB3 -0.54 -0.03 0.13 -0.04 1.64 1.16 3ka0A1 LEU 52 HG -0.53 -0.07 -0.51 -0.04 1.64 0.50 3ka0A1 LEU 52 HD13 -0.95 -0.00 -0.13 -0.04 0.93 -0.19 3ka0A1 LEU 52 HD23 -0.27 0.01 -0.12 -0.04 0.89 0.46 3ka0A1 GLN 53 H -0.58 0.22 0.12 -0.55 8.47 7.68 3ka0A1 GLN 53 HA -0.23 0.17 1.00 -0.75 4.36 4.55 3ka0A1 GLN 53 HB2 -0.15 0.05 -0.10 -0.04 2.15 1.91 3ka0A1 GLN 53 HB3 -0.20 0.01 0.13 -0.04 2.02 1.92 3ka0A1 GLN 53 HG2 -0.15 -0.07 -0.18 -0.04 2.40 1.96 3ka0A1 GLN 53 HG3 -0.15 0.07 -0.31 -0.04 2.39 1.95 3ka0A1 GLN 53 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.83 3ka0A1 GLN 53 HE22 -0.08 -0.00 -0.03 -0.04 7.69 7.54 3ka0A1 ILE 54 H -0.20 0.19 0.06 -0.55 8.25 7.75 3ka0A1 ILE 54 HA -0.25 0.23 0.73 -0.75 4.18 4.13 3ka0A1 ILE 54 HB -0.13 -0.03 0.12 -0.04 1.89 1.81 3ka0A1 ILE 54 HG12 -0.20 0.02 -0.15 -0.04 1.49 1.12 3ka0A1 ILE 54 HG13 -0.22 -0.02 -0.14 -0.04 1.21 0.79 3ka0A1 ILE 54 HG23 -0.10 0.02 -0.24 -0.04 0.93 0.56 3ka0A1 ILE 54 HD13 -0.10 -0.00 -0.10 -0.04 0.88 0.64 3ka0A1 LYS 55 H -0.35 0.37 0.39 -0.55 8.42 8.27 3ka0A1 LYS 55 HA -0.16 0.02 0.59 -0.75 4.32 4.02 3ka0A1 LYS 55 HB2 -0.97 0.04 0.13 -0.04 1.87 1.03 3ka0A1 LYS 55 HB3 -0.32 -0.11 0.06 -0.04 1.79 1.38 3ka0A1 LYS 55 HG2 -0.20 -0.02 0.05 -0.04 1.46 1.25 3ka0A1 LYS 55 HG3 -0.33 0.15 0.12 -0.04 1.46 1.36 3ka0A1 LYS 55 HD2 -0.46 0.00 0.03 -0.04 1.69 1.22 3ka0A1 LYS 55 HD3 -0.48 -0.05 -0.02 -0.04 1.68 1.09 3ka0A1 LYS 55 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 3ka0A1 LYS 55 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.85 3ka0A1 LYS 56 H -0.04 0.04 0.22 -0.55 8.42 8.08 3ka0A1 LYS 56 HA 0.02 0.31 1.04 -0.75 4.32 4.93 3ka0A1 LYS 56 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 3ka0A1 LYS 56 HB3 0.00 0.02 0.17 -0.04 1.79 1.94 3ka0A1 LYS 56 HG2 -0.05 0.06 -0.12 -0.04 1.46 1.31 3ka0A1 LYS 56 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.37 3ka0A1 LYS 56 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 3ka0A1 LYS 56 HD3 -0.04 0.05 -0.18 -0.04 1.68 1.46 3ka0A1 LYS 56 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.88 3ka0A1 LYS 56 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3ka0A1 ASN 57 H 0.05 -0.06 0.06 -0.55 8.53 8.04 3ka0A1 ASN 57 HA 0.06 0.12 0.66 -0.75 4.76 4.85 3ka0A1 ASN 57 HB2 0.07 0.01 0.09 -0.04 2.88 3.01 3ka0A1 ASN 57 HB3 0.05 0.00 0.10 -0.04 2.79 2.90 3ka0A1 ASN 57 HD21 0.23 -0.02 -0.20 -0.04 7.03 7.00 3ka0A1 ASN 57 HD22 0.11 0.08 -0.22 -0.04 7.74 7.67 3ka0A1 ALA 58 H 0.06 0.12 0.12 -0.55 8.40 8.15 3ka0A1 ALA 58 HA 0.04 0.06 0.40 -0.75 4.34 4.09 3ka0A1 ALA 58 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 3ka0A1 ILE 59 H -0.08 0.17 0.12 -0.55 8.25 7.91 3ka0A1 ILE 59 HA -0.64 0.11 0.21 -0.75 4.18 3.11 3ka0A1 ILE 59 HB -0.52 0.05 0.04 -0.04 1.89 1.42 3ka0A1 ILE 59 HG12 -0.37 -0.05 -0.08 -0.04 1.49 0.96 3ka0A1 ILE 59 HG13 -1.74 0.02 -0.04 -0.04 1.21 -0.59 3ka0A1 ILE 59 HG23 -0.15 0.01 -0.13 -0.04 0.93 0.61 3ka0A1 ILE 59 HD13 -0.42 0.01 -0.17 -0.04 0.88 0.26 3ka0A1 ILE 60 H -0.04 0.02 -0.46 -0.55 8.25 7.23 3ka0A1 ILE 60 HA 0.01 0.32 0.41 -0.75 4.18 4.17 3ka0A1 ILE 60 HB 0.02 0.05 0.14 -0.04 1.89 2.06 3ka0A1 ILE 60 HG12 0.01 -0.14 -0.11 -0.04 1.49 1.20 3ka0A1 ILE 60 HG13 0.01 0.09 -0.35 -0.04 1.21 0.92 3ka0A1 ILE 60 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.87 3ka0A1 ILE 60 HD13 0.02 0.00 -0.03 -0.04 0.88 0.84 3ka0A1 ASP 61 H 0.00 0.52 -0.55 -0.55 8.40 7.83 3ka0A1 ASP 61 HA 0.01 0.10 0.66 -0.75 4.63 4.65 3ka0A1 ASP 61 HB2 0.05 0.10 -0.01 -0.04 2.71 2.81 3ka0A1 ASP 61 HB3 0.02 -0.02 -0.03 -0.04 2.70 2.63 3ka0A1 ASP 62 H 0.01 0.42 -0.01 -0.55 8.40 8.27 3ka0A1 ASP 62 HA -0.12 0.16 0.77 -0.75 4.63 4.69 3ka0A1 ASP 62 HB2 0.10 0.09 0.05 -0.04 2.71 2.91 3ka0A1 ASP 62 HB3 -0.27 -0.04 0.01 -0.04 2.70 2.35 3ka0A1 TYR 63 H 0.08 0.31 0.15 -0.55 8.29 8.28 3ka0A1 TYR 63 HA 0.05 0.24 0.94 -0.75 4.56 5.03 3ka0A1 TYR 63 HB2 -0.09 -0.04 -0.17 -0.04 3.06 2.72 3ka0A1 TYR 63 HB3 0.01 0.03 -0.22 -0.04 2.98 2.76 3ka0A1 TYR 63 HD2 -0.08 0.03 -0.31 -0.04 7.15 6.75 3ka0A1 TYR 63 HE2 -0.19 0.01 -0.17 -0.04 6.85 6.46 3ka0A1 LYS 64 H 0.18 0.56 0.23 -0.55 8.42 8.84 3ka0A1 LYS 64 HA 0.08 0.09 0.66 -0.75 4.32 4.40 3ka0A1 LYS 64 HB2 0.23 -0.04 0.21 -0.04 1.87 2.22 3ka0A1 LYS 64 HB3 0.12 -0.02 -0.03 -0.04 1.79 1.82 3ka0A1 LYS 64 HG2 0.04 0.00 0.00 -0.04 1.46 1.46 3ka0A1 LYS 64 HG3 0.06 0.01 -0.01 -0.04 1.46 1.49 3ka0A1 LYS 64 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 3ka0A1 LYS 64 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 3ka0A1 LYS 64 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.83 3ka0A1 LYS 64 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3ka0A1 VAL 65 H 0.06 0.37 0.17 -0.55 8.24 8.30 3ka0A1 VAL 65 HA 0.06 0.14 0.57 -0.75 4.13 4.14 3ka0A1 VAL 65 HB -0.00 -0.05 -0.13 -0.04 2.12 1.90 3ka0A1 VAL 65 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.79 3ka0A1 VAL 65 HG23 0.01 0.08 -0.49 -0.04 0.95 0.52 3ka0A1 THR 66 H 0.04 0.14 0.07 -0.55 8.28 7.98 3ka0A1 THR 66 HA 0.04 0.30 0.93 -0.75 4.39 4.90 3ka0A1 THR 66 HB 0.04 -0.16 0.11 -0.04 4.32 4.27 3ka0A1 THR 66 HG23 0.03 0.05 -0.03 -0.04 1.22 1.23 3ka0A1 SER 67 H 0.04 0.23 0.16 -0.55 8.46 8.34 3ka0A1 SER 67 HA 0.10 0.12 0.41 -0.75 4.49 4.37 3ka0A1 SER 67 HB2 0.07 0.06 0.06 -0.04 3.95 4.10 3ka0A1 SER 67 HB3 0.06 0.06 0.12 -0.04 3.93 4.13 3ka0A1 GLN 68 H 0.04 0.10 -0.10 -0.55 8.47 7.96 3ka0A1 GLN 68 HA 0.04 0.14 0.52 -0.75 4.36 4.31 3ka0A1 GLN 68 HB2 0.03 0.10 -0.06 -0.04 2.15 2.18 3ka0A1 GLN 68 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 3ka0A1 GLN 68 HG2 0.03 -0.19 0.04 -0.04 2.40 2.24 3ka0A1 GLN 68 HG3 0.03 0.11 0.01 -0.04 2.39 2.50 3ka0A1 GLN 68 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 3ka0A1 GLN 68 HE22 0.02 0.07 0.02 -0.04 7.69 7.76 3ka0A1 VAL 69 H 0.03 0.01 -0.24 -0.55 8.24 7.49 3ka0A1 VAL 69 HA 0.01 0.16 0.47 -0.75 4.13 4.02 3ka0A1 VAL 69 HB 0.02 0.10 0.10 -0.04 2.12 2.29 3ka0A1 VAL 69 HG13 0.04 0.01 0.00 -0.04 0.97 0.98 3ka0A1 VAL 69 HG23 0.02 -0.03 -0.01 -0.04 0.95 0.90 3ka0A1 LEU 70 H 0.02 0.13 -0.63 -0.55 8.37 7.34 3ka0A1 LEU 70 HA -0.12 0.14 0.72 -0.75 4.35 4.33 3ka0A1 LEU 70 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 3ka0A1 LEU 70 HB3 -0.02 0.01 -0.11 -0.04 1.64 1.48 3ka0A1 LEU 70 HG 0.00 -0.05 -0.12 -0.04 1.64 1.44 3ka0A1 LEU 70 HD13 -0.48 -0.00 -0.07 -0.04 0.93 0.34 3ka0A1 LEU 70 HD23 -0.04 -0.00 -0.27 -0.04 0.89 0.54 3ka0A1 GLY 71 H 0.06 0.56 0.06 -0.55 8.43 8.56 3ka0A1 GLY 71 HA2 0.14 0.02 0.40 -0.51 4.01 4.07 3ka0A1 GLY 71 HA3 0.08 0.06 0.33 -0.51 4.01 3.98 3ka0A1 LEU 72 H 0.02 0.32 -0.24 -0.55 8.37 7.92 3ka0A1 LEU 72 HA 0.02 0.09 0.50 -0.75 4.35 4.20 3ka0A1 LEU 72 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 3ka0A1 LEU 72 HB3 0.01 0.02 0.00 -0.04 1.64 1.64 3ka0A1 LEU 72 HG 0.02 0.00 0.02 -0.04 1.64 1.65 3ka0A1 LEU 72 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 3ka0A1 LEU 72 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 3ka0A1 GLY 73 H -0.04 0.17 -0.77 -0.55 8.43 7.24 3ka0A1 GLY 73 HA2 -0.03 0.26 0.27 -0.51 4.01 4.00 3ka0A1 GLY 73 HA3 -0.08 0.02 0.19 -0.51 4.01 3.63 3ka0A1 ILE 74 H -0.05 0.28 -0.09 -0.55 8.25 7.84 3ka0A1 ILE 74 HA -0.02 0.02 0.25 -0.75 4.18 3.67 3ka0A1 ILE 74 HB 0.06 -0.01 -0.01 -0.04 1.89 1.88 3ka0A1 ILE 74 HG12 0.06 0.04 0.05 -0.04 1.49 1.61 3ka0A1 ILE 74 HG13 0.04 0.04 -0.16 -0.04 1.21 1.10 3ka0A1 ILE 74 HG23 0.08 -0.00 -0.03 -0.04 0.93 0.94 3ka0A1 ILE 74 HD13 0.13 -0.02 -0.02 -0.04 0.88 0.93 3ka0A1 ASN 75 H 0.01 0.15 -1.00 -0.55 8.53 7.14 3ka0A1 ASN 75 HA 0.01 0.13 0.83 -0.75 4.76 4.99 3ka0A1 ASN 75 HB2 0.02 0.10 0.13 -0.04 2.88 3.08 3ka0A1 ASN 75 HB3 0.02 -0.04 0.17 -0.04 2.79 2.90 3ka0A1 ASN 75 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 3ka0A1 ASN 75 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 3ka0A1 GLY 76 H -0.00 0.27 -0.31 -0.55 8.43 7.84 3ka0A1 GLY 76 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 3ka0A1 GLY 76 HA3 0.01 -0.04 0.11 -0.51 4.01 3.57 3ka0A1 LYS 77 H 0.01 0.56 0.03 -0.55 8.42 8.46 3ka0A1 LYS 77 HA 0.02 -0.06 0.39 -0.75 4.32 3.91 3ka0A1 LYS 77 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 3ka0A1 LYS 77 HB3 0.01 -0.05 -0.07 -0.04 1.79 1.64 3ka0A1 LYS 77 HG2 0.02 -0.04 0.07 -0.04 1.46 1.47 3ka0A1 LYS 77 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 3ka0A1 LYS 77 HD2 0.03 -0.04 0.08 -0.04 1.69 1.72 3ka0A1 LYS 77 HD3 0.02 0.02 0.21 -0.04 1.68 1.90 3ka0A1 LYS 77 HE2 0.04 -0.02 0.06 -0.04 2.99 3.03 3ka0A1 LYS 77 HE3 0.03 0.06 0.08 -0.04 2.99 3.11 3ka0A1 VAL 78 H 0.02 0.06 0.24 -0.55 8.24 8.00 3ka0A1 VAL 78 HA -0.00 0.38 1.21 -0.75 4.13 4.96 3ka0A1 VAL 78 HB 0.02 0.02 0.01 -0.04 2.12 2.13 3ka0A1 VAL 78 HG13 0.03 -0.01 0.02 -0.04 0.97 0.98 3ka0A1 VAL 78 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.81 3ka0A1 LEU 79 H -0.02 0.45 0.36 -0.55 8.37 8.62 3ka0A1 LEU 79 HA -0.00 0.19 0.98 -0.75 4.35 4.76 3ka0A1 LEU 79 HB2 -0.03 -0.00 -0.01 -0.04 1.64 1.56 3ka0A1 LEU 79 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 3ka0A1 LEU 79 HG -0.01 0.03 -0.73 -0.04 1.64 0.90 3ka0A1 LEU 79 HD13 -0.02 -0.07 -0.09 -0.04 0.93 0.71 3ka0A1 LEU 79 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3ka0A1 GLN 80 H -0.01 0.14 0.18 -0.55 8.47 8.23 3ka0A1 GLN 80 HA -0.11 0.19 0.65 -0.75 4.36 4.34 3ka0A1 GLN 80 HB2 -0.01 0.01 0.15 -0.04 2.15 2.26 3ka0A1 GLN 80 HB3 0.02 -0.06 0.23 -0.04 2.02 2.17 3ka0A1 GLN 80 HG2 0.11 -0.05 -0.04 -0.04 2.40 2.38 3ka0A1 GLN 80 HG3 -0.33 0.08 -0.18 -0.04 2.39 1.93 3ka0A1 GLN 80 HE21 0.05 0.01 -0.01 -0.04 6.97 6.98 3ka0A1 GLN 80 HE22 0.12 -0.03 -0.01 -0.04 7.69 7.73 3ka0A1 ILE 81 H -0.12 0.68 0.37 -0.55 8.25 8.64 3ka0A1 ILE 81 HA 0.04 0.22 0.79 -0.75 4.18 4.47 3ka0A1 ILE 81 HB 0.08 0.02 -0.02 -0.04 1.89 1.93 3ka0A1 ILE 81 HG12 -0.06 0.05 -0.32 -0.04 1.49 1.12 3ka0A1 ILE 81 HG13 0.07 -0.06 -0.32 -0.04 1.21 0.86 3ka0A1 ILE 81 HG23 -0.04 -0.02 -0.28 -0.04 0.93 0.55 3ka0A1 ILE 81 HD13 -0.43 -0.02 -0.28 -0.04 0.88 0.12 3ka0A1 PHE 82 H 0.32 0.32 0.18 -0.55 8.34 8.60 3ka0A1 PHE 82 HA 0.22 0.34 1.05 -0.75 4.62 5.48 3ka0A1 PHE 82 HB2 0.08 -0.11 0.07 -0.04 3.15 3.15 3ka0A1 PHE 82 HB3 0.08 0.09 -0.14 -0.04 3.06 3.05 3ka0A1 PHE 82 HD2 0.05 0.16 -0.16 -0.04 7.28 7.29 3ka0A1 PHE 82 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 3ka0A1 PHE 82 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.22 3ka0A1 ASN 83 H 0.42 0.62 0.09 -0.55 8.53 9.10 3ka0A1 ASN 83 HA -0.30 0.17 0.65 -0.75 4.76 4.52 3ka0A1 ASN 83 HB2 0.29 0.08 0.03 -0.04 2.88 3.24 3ka0A1 ASN 83 HB3 0.26 -0.13 0.15 -0.04 2.79 3.04 3ka0A1 ASN 83 HD21 -0.20 0.01 -0.02 -0.04 7.03 6.79 3ka0A1 ASN 83 HD22 -0.37 0.04 -0.05 -0.04 7.74 7.32 3ka0A1 LYS 84 H -0.14 0.64 0.32 -0.55 8.42 8.69 3ka0A1 LYS 84 HA 0.02 0.04 0.17 -0.75 4.32 3.80 3ka0A1 LYS 84 HB2 -0.06 0.01 0.05 -0.04 1.87 1.84 3ka0A1 LYS 84 HB3 -0.01 0.01 -0.06 -0.04 1.79 1.68 3ka0A1 LYS 84 HG2 0.02 -0.09 -0.18 -0.04 1.46 1.17 3ka0A1 LYS 84 HG3 -0.05 -0.01 -0.67 -0.04 1.46 0.69 3ka0A1 LYS 84 HD2 -0.01 0.03 -0.12 -0.04 1.69 1.55 3ka0A1 LYS 84 HD3 0.00 -0.06 -0.12 -0.04 1.68 1.47 3ka0A1 LYS 84 HE2 0.02 -0.06 -0.27 -0.04 2.99 2.63 3ka0A1 LYS 84 HE3 -0.00 0.00 -0.55 -0.04 2.99 2.40 3ka0A1 ARG 85 H -0.06 0.11 -0.02 -0.55 8.46 7.94 3ka0A1 ARG 85 HA -0.01 0.09 0.51 -0.75 4.34 4.18 3ka0A1 ARG 85 HB2 -0.03 0.01 0.10 -0.04 1.90 1.95 3ka0A1 ARG 85 HB3 -0.04 -0.06 0.08 -0.04 1.80 1.75 3ka0A1 ARG 85 HG2 0.01 0.03 -0.23 -0.04 1.67 1.44 3ka0A1 ARG 85 HG3 -0.00 0.00 0.01 -0.04 1.67 1.64 3ka0A1 ARG 85 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 3ka0A1 ARG 85 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.12 3ka0A1 THR 86 H 0.03 0.03 -0.17 -0.55 8.28 7.62 3ka0A1 THR 86 HA 0.04 0.29 0.95 -0.75 4.39 4.92 3ka0A1 THR 86 HB 0.07 0.04 0.10 -0.04 4.32 4.49 3ka0A1 THR 86 HG23 0.05 0.00 -0.09 -0.04 1.22 1.14 3ka0A1 GLN 87 H 0.09 0.62 0.02 -0.55 8.47 8.65 3ka0A1 GLN 87 HA 0.14 0.07 0.26 -0.75 4.36 4.08 3ka0A1 GLN 87 HB2 0.05 0.26 0.21 -0.04 2.15 2.63 3ka0A1 GLN 87 HB3 0.07 -0.08 0.13 -0.04 2.02 2.10 3ka0A1 GLN 87 HG2 0.02 0.09 -0.19 -0.04 2.40 2.28 3ka0A1 GLN 87 HG3 0.00 -0.04 -0.04 -0.04 2.39 2.27 3ka0A1 GLN 87 HE21 -0.07 -0.06 -0.04 -0.04 6.97 6.76 3ka0A1 GLN 87 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.58 3ka0A1 GLU 88 H 0.15 -0.02 -0.42 -0.55 8.60 7.76 3ka0A1 GLU 88 HA 0.04 0.09 0.38 -0.75 4.29 4.04 3ka0A1 GLU 88 HB2 0.08 -0.06 -0.04 -0.04 2.09 2.03 3ka0A1 GLU 88 HB3 -0.25 0.06 0.08 -0.04 1.99 1.84 3ka0A1 GLU 88 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 3ka0A1 GLU 88 HG3 0.09 -0.01 -0.08 -0.04 2.34 2.29 3ka0A1 LYS 89 H -0.20 0.11 0.22 -0.55 8.42 8.00 3ka0A1 LYS 89 HA -0.49 0.22 0.73 -0.75 4.32 4.03 3ka0A1 LYS 89 HB2 -0.13 -0.04 0.19 -0.04 1.87 1.86 3ka0A1 LYS 89 HB3 -0.24 -0.03 0.07 -0.04 1.79 1.55 3ka0A1 LYS 89 HG2 -0.32 -0.01 0.02 -0.04 1.46 1.11 3ka0A1 LYS 89 HG3 -1.07 0.07 0.06 -0.04 1.46 0.48 3ka0A1 LYS 89 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.71 3ka0A1 LYS 89 HD3 0.18 0.01 0.02 -0.04 1.68 1.85 3ka0A1 LYS 89 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 3ka0A1 LYS 89 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 3ka0A1 PHE 90 H -0.13 0.69 0.40 -0.55 8.34 8.75 3ka0A1 PHE 90 HA -0.04 0.13 0.78 -0.75 4.62 4.74 3ka0A1 PHE 90 HB2 0.01 -0.09 -0.13 -0.04 3.15 2.91 3ka0A1 PHE 90 HB3 -0.04 0.07 0.03 -0.04 3.06 3.08 3ka0A1 PHE 90 HD2 0.11 0.05 -0.29 -0.04 7.28 7.11 3ka0A1 PHE 90 HE2 0.08 -0.04 -0.11 -0.04 7.38 7.26 3ka0A1 PHE 90 HZ 0.07 -0.00 -0.08 -0.04 7.32 7.26 3ka0A1 ALA 91 H 0.14 0.92 0.22 -0.55 8.40 9.13 3ka0A1 ALA 91 HA -0.01 0.39 1.13 -0.75 4.34 5.09 3ka0A1 ALA 91 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 3ka0A1 LEU 92 H -0.04 0.61 0.33 -0.55 8.37 8.73 3ka0A1 LEU 92 HA -0.08 0.37 1.09 -0.75 4.35 4.97 3ka0A1 LEU 92 HB2 -0.13 -0.04 -0.12 -0.04 1.64 1.31 3ka0A1 LEU 92 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.55 3ka0A1 LEU 92 HG -0.09 0.01 -0.37 -0.04 1.64 1.15 3ka0A1 LEU 92 HD13 -0.15 0.02 -0.17 -0.04 0.93 0.60 3ka0A1 LEU 92 HD23 -0.13 -0.01 -0.16 -0.04 0.89 0.55 3ka0A1 LYS 93 H -0.04 0.58 0.32 -0.55 8.42 8.72 3ka0A1 LYS 93 HA -0.02 0.27 0.81 -0.75 4.32 4.62 3ka0A1 LYS 93 HB2 0.02 0.01 -0.03 -0.04 1.87 1.83 3ka0A1 LYS 93 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 3ka0A1 LYS 93 HG2 0.00 -0.02 -0.35 -0.04 1.46 1.05 3ka0A1 LYS 93 HG3 0.01 0.20 -0.01 -0.04 1.46 1.61 3ka0A1 LYS 93 HD2 0.07 -0.03 -0.04 -0.04 1.69 1.65 3ka0A1 LYS 93 HD3 0.06 -0.08 -0.08 -0.04 1.68 1.54 3ka0A1 LYS 93 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 3ka0A1 LYS 93 HE3 0.03 0.12 -0.00 -0.04 2.99 3.09 3ka0A1 MET 94 H -0.04 0.36 0.07 -0.55 8.47 8.32 3ka0A1 MET 94 HA -0.05 0.15 0.88 -0.75 4.52 4.75 3ka0A1 MET 94 HB2 -0.07 0.13 -0.27 -0.04 2.15 1.91 3ka0A1 MET 94 HB3 -0.10 -0.00 -0.19 -0.04 2.03 1.70 3ka0A1 MET 94 HG2 -0.12 -0.04 -0.20 -0.04 2.63 2.22 3ka0A1 MET 94 HG3 -0.09 0.06 -0.16 -0.04 2.56 2.32 3ka0A1 MET 94 HE3 -0.46 -0.01 -0.14 -0.04 2.10 1.45 3ka0A1 LEU 95 H -0.03 0.66 0.39 -0.55 8.37 8.84 3ka0A1 LEU 95 HA -0.01 0.21 0.97 -0.75 4.35 4.76 3ka0A1 LEU 95 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.59 3ka0A1 LEU 95 HB3 -0.01 0.04 0.08 -0.04 1.64 1.72 3ka0A1 LEU 95 HG -0.01 -0.01 -0.34 -0.04 1.64 1.24 3ka0A1 LEU 95 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 3ka0A1 LEU 95 HD23 -0.01 0.09 -0.02 -0.04 0.89 0.90 3ka0A1 GLN 96 H 0.00 0.17 0.18 -0.55 8.47 8.28 3ka0A1 GLN 96 HA 0.02 0.19 0.92 -0.75 4.36 4.73 3ka0A1 GLN 96 HB2 0.01 -0.06 0.15 -0.04 2.15 2.21 3ka0A1 GLN 96 HB3 0.02 0.11 0.05 -0.04 2.02 2.16 3ka0A1 GLN 96 HG2 0.04 0.04 0.04 -0.04 2.40 2.47 3ka0A1 GLN 96 HG3 0.02 0.01 0.06 -0.04 2.39 2.44 3ka0A1 GLN 96 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 3ka0A1 GLN 96 HE22 0.01 -0.02 0.05 -0.04 7.69 7.69 3ka0A1 ASP 97 H 0.01 0.60 0.17 -0.55 8.40 8.64 3ka0A1 ASP 97 HA 0.00 -0.03 0.35 -0.75 4.63 4.20 3ka0A1 ASP 97 HB2 0.01 -0.02 -0.26 -0.04 2.71 2.40 3ka0A1 ASP 97 HB3 0.01 -0.00 -0.02 -0.04 2.70 2.64 3ka0A1 CYS 98 H 0.00 0.23 0.25 -0.55 8.50 8.44 3ka0A1 CYS 98 HA 0.00 0.12 0.36 -0.75 4.58 4.30 3ka0A1 CYS 98 HB2 0.01 0.01 0.17 -0.04 2.97 3.11 3ka0A1 CYS 98 HB3 0.01 0.30 0.05 -0.04 2.97 3.29 3ka0A1 PRO 99 HA 0.01 0.06 0.39 -0.51 4.44 4.39 3ka0A1 PRO 99 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 3ka0A1 PRO 99 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 3ka0A1 PRO 99 HG2 0.01 0.09 0.10 -0.04 2.03 2.19 3ka0A1 PRO 99 HG3 0.00 0.06 0.10 -0.04 2.03 2.16 3ka0A1 PRO 99 HD2 0.01 0.14 0.22 -0.04 3.68 4.01 3ka0A1 PRO 99 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 3ka0A1 LYS 100 H 0.01 0.12 -0.17 -0.55 8.42 7.82 3ka0A1 LYS 100 HA 0.01 0.13 0.47 -0.75 4.32 4.17 3ka0A1 LYS 100 HB2 -0.00 -0.06 0.11 -0.04 1.87 1.89 3ka0A1 LYS 100 HB3 -0.01 0.08 -0.01 -0.04 1.79 1.80 3ka0A1 LYS 100 HG2 0.01 0.13 0.07 -0.04 1.46 1.62 3ka0A1 LYS 100 HG3 0.02 -0.02 0.06 -0.04 1.46 1.47 3ka0A1 LYS 100 HD2 0.01 -0.07 0.05 -0.04 1.69 1.64 3ka0A1 LYS 100 HD3 0.01 0.03 0.03 -0.04 1.68 1.72 3ka0A1 LYS 100 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 3ka0A1 LYS 100 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 3ka0A1 ALA 101 H -0.00 0.16 -0.07 -0.55 8.40 7.94 3ka0A1 ALA 101 HA -0.00 0.05 0.43 -0.75 4.34 4.07 3ka0A1 ALA 101 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.46 3ka0A1 ARG 102 H 0.00 0.46 -0.14 -0.55 8.46 8.24 3ka0A1 ARG 102 HA -0.00 -0.00 0.40 -0.75 4.34 3.97 3ka0A1 ARG 102 HB2 0.00 0.16 0.08 -0.04 1.90 2.09 3ka0A1 ARG 102 HB3 -0.00 -0.00 -0.02 -0.04 1.80 1.73 3ka0A1 ARG 102 HG2 -0.00 -0.08 -0.04 -0.04 1.67 1.51 3ka0A1 ARG 102 HG3 -0.00 -0.02 -0.11 -0.04 1.67 1.50 3ka0A1 ARG 102 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 3ka0A1 ARG 102 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 3ka0A1 ARG 103 H 0.02 0.45 -0.24 -0.55 8.46 8.14 3ka0A1 ARG 103 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 3ka0A1 ARG 103 HB2 0.03 0.02 0.18 -0.04 1.90 2.08 3ka0A1 ARG 103 HB3 0.03 0.18 0.21 -0.04 1.80 2.19 3ka0A1 ARG 103 HG2 0.06 -0.01 -0.06 -0.04 1.67 1.61 3ka0A1 ARG 103 HG3 0.04 -0.07 0.07 -0.04 1.67 1.66 3ka0A1 ARG 103 HD2 0.05 0.20 0.03 -0.04 3.22 3.46 3ka0A1 ARG 103 HD3 0.04 -0.08 0.06 -0.04 3.22 3.20 3ka0A1 GLU 104 H 0.03 0.46 -0.09 -0.55 8.60 8.46 3ka0A1 GLU 104 HA 0.09 0.13 0.23 -0.75 4.29 3.99 3ka0A1 GLU 104 HB2 0.02 0.11 0.06 -0.04 2.09 2.24 3ka0A1 GLU 104 HB3 0.04 0.02 0.17 -0.04 1.99 2.17 3ka0A1 GLU 104 HG2 0.14 -0.03 -0.36 -0.04 2.34 2.05 3ka0A1 GLU 104 HG3 0.16 0.04 -0.36 -0.04 2.34 2.14 3ka0A1 VAL 105 H 0.04 0.49 -0.03 -0.55 8.24 8.19 3ka0A1 VAL 105 HA 0.05 -0.03 0.33 -0.75 4.13 3.72 3ka0A1 VAL 105 HB 0.00 0.11 0.08 -0.04 2.12 2.27 3ka0A1 VAL 105 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.64 3ka0A1 VAL 105 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 3ka0A1 GLU 106 H 0.04 0.52 -0.37 -0.55 8.60 8.25 3ka0A1 GLU 106 HA 0.09 -0.05 0.38 -0.75 4.29 3.96 3ka0A1 GLU 106 HB2 0.03 -0.07 0.11 -0.04 2.09 2.12 3ka0A1 GLU 106 HB3 0.05 0.20 0.24 -0.04 1.99 2.44 3ka0A1 GLU 106 HG2 0.05 -0.02 -0.00 -0.04 2.34 2.32 3ka0A1 GLU 106 HG3 0.09 0.04 -0.35 -0.04 2.34 2.08 3ka0A1 LEU 107 H 0.08 0.69 -0.00 -0.55 8.37 8.59 3ka0A1 LEU 107 HA 0.09 0.01 0.28 -0.75 4.35 3.96 3ka0A1 LEU 107 HB2 0.12 0.10 0.09 -0.04 1.64 1.91 3ka0A1 LEU 107 HB3 0.15 -0.07 -0.06 -0.04 1.64 1.62 3ka0A1 LEU 107 HG 0.08 0.22 0.06 -0.04 1.64 1.96 3ka0A1 LEU 107 HD13 0.11 -0.02 -0.26 -0.04 0.93 0.72 3ka0A1 LEU 107 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.85 3ka0A1 HIS 108 H 0.03 0.73 -0.11 -0.55 8.41 8.52 3ka0A1 HIS 108 HA -1.00 0.02 0.23 -0.75 4.63 3.13 3ka0A1 HIS 108 HB2 -0.29 0.01 -0.00 -0.04 3.26 2.94 3ka0A1 HIS 108 HB3 -0.11 0.04 0.01 -0.04 3.20 3.09 3ka0A1 HIS 108 HD2 -0.36 -0.00 0.01 -0.04 6.97 6.56 3ka0A1 HIS 108 HE1 0.14 -0.10 -0.08 -0.04 7.75 7.67 3ka0A1 TRP 109 H 0.22 0.60 -0.21 -0.55 7.97 8.02 3ka0A1 TRP 109 HA -0.08 -0.03 0.39 -0.75 4.62 4.14 3ka0A1 TRP 109 HB2 -0.07 -0.07 0.08 -0.04 3.23 3.13 3ka0A1 TRP 109 HB3 -0.03 0.18 0.20 -0.04 3.23 3.54 3ka0A1 TRP 109 HD1 -0.01 0.03 -0.08 -0.04 7.22 7.12 3ka0A1 TRP 109 HE1 -0.01 -0.00 -0.08 -0.04 10.20 10.07 3ka0A1 TRP 109 HE3 -0.08 -0.05 -0.07 -0.04 7.59 7.35 3ka0A1 TRP 109 HZ2 -0.02 0.23 -0.33 -0.04 7.44 7.28 3ka0A1 TRP 109 HZ3 -0.06 0.09 -0.18 -0.04 7.13 6.95 3ka0A1 TRP 109 HH2 -0.03 -0.01 -0.07 -0.04 7.19 7.03 3ka0A1 ARG 110 H 0.16 0.51 -0.10 -0.55 8.46 8.47 3ka0A1 ARG 110 HA -0.10 -0.01 0.37 -0.75 4.34 3.84 3ka0A1 ARG 110 HB2 0.09 0.11 0.17 -0.04 1.90 2.24 3ka0A1 ARG 110 HB3 0.08 0.00 -0.02 -0.04 1.80 1.82 3ka0A1 ARG 110 HG2 0.08 -0.01 0.06 -0.04 1.67 1.75 3ka0A1 ARG 110 HG3 0.17 -0.06 0.05 -0.04 1.67 1.79 3ka0A1 ARG 110 HD2 0.11 -0.07 0.00 -0.04 3.22 3.21 3ka0A1 ARG 110 HD3 0.11 0.02 -0.05 -0.04 3.22 3.25 3ka0A1 ALA 111 H -0.06 0.37 -0.46 -0.55 8.40 7.70 3ka0A1 ALA 111 HA 0.23 0.07 0.55 -0.75 4.34 4.44 3ka0A1 ALA 111 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 3ka0A1 SER 112 H -0.19 0.47 -0.18 -0.55 8.46 8.02 3ka0A1 SER 112 HA -0.05 0.12 0.17 -0.75 4.49 3.97 3ka0A1 SER 112 HB2 -0.43 0.04 0.08 -0.04 3.95 3.59 3ka0A1 SER 112 HB3 -0.16 -0.19 0.20 -0.04 3.93 3.73 3ka0A1 GLN 113 H -0.26 0.15 -0.47 -0.55 8.47 7.35 3ka0A1 GLN 113 HA -0.22 -0.02 0.29 -0.75 4.36 3.65 3ka0A1 GLN 113 HB2 -0.17 0.10 0.03 -0.04 2.15 2.07 3ka0A1 GLN 113 HB3 -0.30 -0.01 -0.09 -0.04 2.02 1.58 3ka0A1 GLN 113 HG2 -0.09 -0.04 -0.06 -0.04 2.40 2.17 3ka0A1 GLN 113 HG3 -0.15 -0.04 0.01 -0.04 2.39 2.18 3ka0A1 GLN 113 HE21 0.10 -0.00 -0.00 -0.04 6.97 7.03 3ka0A1 GLN 113 HE22 0.11 -0.04 -0.04 -0.04 7.69 7.68 3ka0A1 CYS 114 H -0.49 0.32 -0.24 -0.55 8.50 7.54 3ka0A1 CYS 114 HA -0.47 0.02 0.37 -0.75 4.58 3.75 3ka0A1 CYS 114 HB2 -0.92 0.01 0.11 -0.04 2.97 2.12 3ka0A1 CYS 114 HB3 -0.21 0.14 0.08 -0.04 2.97 2.94 3ka0A1 PRO 115 HA -0.16 0.14 0.58 -0.51 4.44 4.49 3ka0A1 PRO 115 HB2 -0.25 -0.01 0.01 -0.04 2.28 1.98 3ka0A1 PRO 115 HB3 -0.19 -0.01 0.14 -0.04 2.02 1.92 3ka0A1 PRO 115 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.02 3ka0A1 PRO 115 HG3 -0.10 0.07 0.12 -0.04 2.03 2.08 3ka0A1 PRO 115 HD2 -0.08 0.03 0.20 -0.04 3.68 3.79 3ka0A1 PRO 115 HD3 -0.17 0.18 0.21 -0.04 3.65 3.83 3ka0A1 HIS 116 H -0.03 0.02 -0.51 -0.55 8.41 7.35 3ka0A1 HIS 116 HA -0.03 0.28 0.84 -0.75 4.63 4.97 3ka0A1 HIS 116 HB2 -0.03 -0.07 0.00 -0.04 3.26 3.12 3ka0A1 HIS 116 HB3 -0.03 -0.03 0.22 -0.04 3.20 3.32 3ka0A1 HIS 116 HD2 -0.02 -0.04 -0.06 -0.04 6.97 6.80 3ka0A1 HIS 116 HE1 -0.02 -0.06 0.05 -0.04 7.75 7.67 3ka0A1 ILE 117 H -0.02 0.57 -0.29 -0.55 8.25 7.95 3ka0A1 ILE 117 HA 0.11 0.13 0.95 -0.75 4.18 4.61 3ka0A1 ILE 117 HB 0.03 0.19 -0.03 -0.04 1.89 2.04 3ka0A1 ILE 117 HG12 0.16 -0.00 -0.06 -0.04 1.49 1.54 3ka0A1 ILE 117 HG13 0.08 -0.22 -0.49 -0.04 1.21 0.54 3ka0A1 ILE 117 HG23 0.25 0.04 -0.19 -0.04 0.93 0.99 3ka0A1 ILE 117 HD13 0.22 0.03 -0.02 -0.04 0.88 1.06 3ka0A1 VAL 118 H 0.17 0.49 0.09 -0.55 8.24 8.44 3ka0A1 VAL 118 HA 0.08 -0.03 0.25 -0.75 4.13 3.68 3ka0A1 VAL 118 HB 0.32 -0.08 -0.00 -0.04 2.12 2.31 3ka0A1 VAL 118 HG13 0.11 0.00 -0.14 -0.04 0.97 0.90 3ka0A1 VAL 118 HG23 0.13 0.05 -0.19 -0.04 0.95 0.90 3ka0A1 ARG 119 H 0.05 0.03 0.18 -0.55 8.46 8.16 3ka0A1 ARG 119 HA -0.02 0.17 0.63 -0.75 4.34 4.36 3ka0A1 ARG 119 HB2 -0.01 0.10 0.16 -0.04 1.90 2.11 3ka0A1 ARG 119 HB3 0.04 -0.21 0.10 -0.04 1.80 1.69 3ka0A1 ARG 119 HG2 -0.01 0.11 -0.20 -0.04 1.67 1.53 3ka0A1 ARG 119 HG3 -0.09 0.10 0.02 -0.04 1.67 1.66 3ka0A1 ARG 119 HD2 -0.04 0.06 0.00 -0.04 3.22 3.20 3ka0A1 ARG 119 HD3 0.01 -0.13 -0.03 -0.04 3.22 3.03 3ka0A1 ILE 120 H -0.10 0.22 0.18 -0.55 8.25 8.00 3ka0A1 ILE 120 HA -0.07 0.10 0.76 -0.75 4.18 4.21 3ka0A1 ILE 120 HB 0.25 0.02 0.04 -0.04 1.89 2.16 3ka0A1 ILE 120 HG12 -0.51 0.13 -0.10 -0.04 1.49 0.96 3ka0A1 ILE 120 HG13 -0.11 -0.02 -0.15 -0.04 1.21 0.88 3ka0A1 ILE 120 HG23 0.08 -0.02 -0.21 -0.04 0.93 0.74 3ka0A1 ILE 120 HD13 -0.60 -0.02 -0.13 -0.04 0.88 0.09 3ka0A1 VAL 121 H 0.03 0.82 0.43 -0.55 8.24 8.97 3ka0A1 VAL 121 HA 0.11 0.15 0.71 -0.75 4.13 4.34 3ka0A1 VAL 121 HB 0.02 0.07 -0.10 -0.04 2.12 2.07 3ka0A1 VAL 121 HG13 -0.28 -0.03 -0.21 -0.04 0.97 0.41 3ka0A1 VAL 121 HG23 0.20 -0.00 -0.14 -0.04 0.95 0.97 3ka0A1 ASP 122 H -0.00 0.39 0.34 -0.55 8.40 8.58 3ka0A1 ASP 122 HA -0.07 0.16 0.58 -0.75 4.63 4.54 3ka0A1 ASP 122 HB2 0.07 -0.07 -0.09 -0.04 2.71 2.57 3ka0A1 ASP 122 HB3 0.00 -0.03 -0.07 -0.04 2.70 2.56 3ka0A1 VAL 123 H -0.25 0.29 0.20 -0.55 8.24 7.94 3ka0A1 VAL 123 HA -0.02 0.23 0.95 -0.75 4.13 4.53 3ka0A1 VAL 123 HB -0.21 -0.03 0.03 -0.04 2.12 1.87 3ka0A1 VAL 123 HG13 -0.08 -0.01 -0.26 -0.04 0.97 0.59 3ka0A1 VAL 123 HG23 -0.08 -0.00 -0.16 -0.04 0.95 0.66 3ka0A1 TYR 124 H 0.15 0.77 0.34 -0.55 8.29 9.00 3ka0A1 TYR 124 HA -0.05 0.31 1.04 -0.75 4.56 5.10 3ka0A1 TYR 124 HB2 -0.06 -0.05 0.11 -0.04 3.06 3.01 3ka0A1 TYR 124 HB3 -0.03 0.04 -0.12 -0.04 2.98 2.83 3ka0A1 TYR 124 HD2 -0.05 0.18 -0.19 -0.04 7.15 7.06 3ka0A1 TYR 124 HE2 0.03 -0.01 -0.18 -0.04 6.85 6.65 3ka0A1 GLU 125 H 0.02 0.76 0.27 -0.55 8.60 9.10 3ka0A1 GLU 125 HA 0.02 0.29 1.11 -0.75 4.29 4.96 3ka0A1 GLU 125 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.00 3ka0A1 GLU 125 HB3 -0.01 0.03 0.20 -0.04 1.99 2.17 3ka0A1 GLU 125 HG2 0.01 -0.01 -0.17 -0.04 2.34 2.12 3ka0A1 GLU 125 HG3 0.00 0.01 0.01 -0.04 2.34 2.31 3ka0A1 ASN 126 H 0.04 0.44 0.18 -0.55 8.53 8.65 3ka0A1 ASN 126 HA 0.05 0.29 0.98 -0.75 4.76 5.32 3ka0A1 ASN 126 HB2 0.04 0.00 -0.11 -0.04 2.88 2.77 3ka0A1 ASN 126 HB3 0.06 -0.03 -0.05 -0.04 2.79 2.73 3ka0A1 ASN 126 HD21 0.16 0.38 -0.49 -0.04 7.03 7.04 3ka0A1 ASN 126 HD22 0.09 0.45 -0.51 -0.04 7.74 7.72 3ka0A1 LEU 127 H 0.06 0.18 0.10 -0.55 8.37 8.17 3ka0A1 LEU 127 HA 0.05 0.19 0.64 -0.75 4.35 4.48 3ka0A1 LEU 127 HB2 0.03 0.05 -0.00 -0.04 1.64 1.67 3ka0A1 LEU 127 HB3 0.03 -0.03 0.15 -0.04 1.64 1.75 3ka0A1 LEU 127 HG 0.01 -0.13 -0.15 -0.04 1.64 1.33 3ka0A1 LEU 127 HD13 0.02 0.04 -0.27 -0.04 0.93 0.68 3ka0A1 LEU 127 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 3ka0A1 TYR 128 H 0.14 0.86 0.15 -0.55 8.29 8.89 3ka0A1 TYR 128 HA -0.00 0.10 0.96 -0.75 4.56 4.87 3ka0A1 TYR 128 HB2 -0.00 -0.05 -0.15 -0.04 3.06 2.82 3ka0A1 TYR 128 HB3 -0.00 0.13 0.07 -0.04 2.98 3.13 3ka0A1 TYR 128 HD2 -0.00 0.02 -0.07 -0.04 7.15 7.05 3ka0A1 TYR 128 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 3ka0A1 ALA 129 H -0.31 0.15 0.08 -0.55 8.40 7.77 3ka0A1 ALA 129 HA -0.19 0.01 0.32 -0.75 4.34 3.72 3ka0A1 ALA 129 HB3 -0.32 0.05 0.03 -0.04 1.41 1.12 3ka0A1 GLY 130 H -0.05 0.04 -0.22 -0.55 8.43 7.65 3ka0A1 GLY 130 HA2 -0.01 -0.03 0.16 -0.51 4.01 3.61 3ka0A1 GLY 130 HA3 -0.02 0.05 0.32 -0.51 4.01 3.84 3ka0A1 ARG 131 H 0.01 0.10 -0.53 -0.55 8.46 7.49 3ka0A1 ARG 131 HA 0.02 0.08 0.84 -0.75 4.34 4.52 3ka0A1 ARG 131 HB2 0.01 0.13 -0.21 -0.04 1.90 1.78 3ka0A1 ARG 131 HB3 0.06 0.11 0.08 -0.04 1.80 2.00 3ka0A1 ARG 131 HG2 0.04 0.03 -0.02 -0.04 1.67 1.68 3ka0A1 ARG 131 HG3 0.02 -0.01 0.08 -0.04 1.67 1.72 3ka0A1 ARG 131 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.22 3ka0A1 ARG 131 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 3ka0A1 LYS 132 H 0.02 0.15 0.15 -0.55 8.42 8.18 3ka0A1 LYS 132 HA 0.04 0.12 0.57 -0.75 4.32 4.29 3ka0A1 LYS 132 HB2 0.02 0.01 0.19 -0.04 1.87 2.04 3ka0A1 LYS 132 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.71 3ka0A1 LYS 132 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 3ka0A1 LYS 132 HG3 0.02 -0.05 -0.01 -0.04 1.46 1.38 3ka0A1 LYS 132 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 3ka0A1 LYS 132 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 3ka0A1 LYS 132 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 3ka0A1 LYS 132 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 3ka0A1 CYS 133 H 0.04 0.65 0.47 -0.55 8.50 9.11 3ka0A1 CYS 133 HA 0.02 0.11 1.22 -0.75 4.58 5.18 3ka0A1 CYS 133 HB2 0.06 -0.04 -0.00 -0.04 2.97 2.94 3ka0A1 CYS 133 HB3 -0.00 -0.05 -0.21 -0.04 2.97 2.67 3ka0A1 LEU 134 H -0.00 0.61 0.19 -0.55 8.37 8.63 3ka0A1 LEU 134 HA 0.00 0.32 1.01 -0.75 4.35 4.93 3ka0A1 LEU 134 HB2 -0.01 -0.05 -0.01 -0.04 1.64 1.53 3ka0A1 LEU 134 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 3ka0A1 LEU 134 HG -0.02 0.03 -0.09 -0.04 1.64 1.51 3ka0A1 LEU 134 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 3ka0A1 LEU 134 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 3ka0A1 LEU 135 H 0.03 0.73 0.28 -0.55 8.37 8.86 3ka0A1 LEU 135 HA -0.05 0.20 0.95 -0.75 4.35 4.70 3ka0A1 LEU 135 HB2 0.04 -0.07 0.18 -0.04 1.64 1.75 3ka0A1 LEU 135 HB3 -0.09 0.02 -0.07 -0.04 1.64 1.46 3ka0A1 LEU 135 HG -0.13 -0.05 -0.11 -0.04 1.64 1.32 3ka0A1 LEU 135 HD13 -0.12 0.03 -0.19 -0.04 0.93 0.61 3ka0A1 LEU 135 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.60 3ka0A1 ILE 136 H -0.03 0.81 0.33 -0.55 8.25 8.80 3ka0A1 ILE 136 HA -0.02 0.12 0.97 -0.75 4.18 4.49 3ka0A1 ILE 136 HB -0.02 -0.02 0.19 -0.04 1.89 2.00 3ka0A1 ILE 136 HG12 -0.02 -0.04 -0.16 -0.04 1.49 1.23 3ka0A1 ILE 136 HG13 -0.01 0.12 -0.05 -0.04 1.21 1.23 3ka0A1 ILE 136 HG23 -0.07 0.00 -0.12 -0.04 0.93 0.71 3ka0A1 ILE 136 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.78 3ka0A1 VAL 137 H -0.04 0.83 0.44 -0.55 8.24 8.93 3ka0A1 VAL 137 HA -0.12 0.33 1.05 -0.75 4.13 4.64 3ka0A1 VAL 137 HB -0.10 -0.08 0.16 -0.04 2.12 2.07 3ka0A1 VAL 137 HG13 -0.36 -0.01 -0.21 -0.04 0.97 0.35 3ka0A1 VAL 137 HG23 -0.43 -0.01 -0.22 -0.04 0.95 0.26 3ka0A1 MET 138 H 0.02 0.77 0.44 -0.55 8.47 9.15 3ka0A1 MET 138 HA 0.05 0.23 1.16 -0.75 4.52 5.20 3ka0A1 MET 138 HB2 0.05 -0.04 0.01 -0.04 2.15 2.13 3ka0A1 MET 138 HB3 0.07 0.10 -0.01 -0.04 2.03 2.14 3ka0A1 MET 138 HG2 -0.06 0.08 -0.26 -0.04 2.63 2.35 3ka0A1 MET 138 HG3 -0.04 -0.11 -0.46 -0.04 2.56 1.91 3ka0A1 MET 138 HE3 0.04 0.03 -0.20 -0.04 2.10 1.93 3ka0A1 GLU 139 H 0.11 0.52 0.25 -0.55 8.60 8.94 3ka0A1 GLU 139 HA 0.19 0.02 0.55 -0.75 4.29 4.29 3ka0A1 GLU 139 HB2 0.03 0.03 0.13 -0.04 2.09 2.24 3ka0A1 GLU 139 HB3 0.10 0.04 0.17 -0.04 1.99 2.26 3ka0A1 GLU 139 HG2 0.06 -0.05 0.13 -0.04 2.34 2.44 3ka0A1 GLU 139 HG3 0.04 0.01 -0.26 -0.04 2.34 2.10 3ka0A1 CYS 140 H -0.11 0.18 0.24 -0.55 8.50 8.25 3ka0A1 CYS 140 HA -0.02 0.08 0.59 -0.75 4.58 4.49 3ka0A1 CYS 140 HB2 -0.16 0.01 -0.28 -0.04 2.97 2.50 3ka0A1 CYS 140 HB3 -0.16 0.02 0.12 -0.04 2.97 2.91 3ka0A1 LEU 141 H 0.01 0.14 -0.00 -0.55 8.37 7.97 3ka0A1 LEU 141 HA 0.02 0.34 1.04 -0.75 4.35 4.99 3ka0A1 LEU 141 HB2 0.04 -0.05 0.03 -0.04 1.64 1.62 3ka0A1 LEU 141 HB3 0.05 0.08 -0.24 -0.04 1.64 1.48 3ka0A1 LEU 141 HG 0.04 0.02 -0.43 -0.04 1.64 1.23 3ka0A1 LEU 141 HD13 0.05 -0.01 -0.23 -0.04 0.93 0.70 3ka0A1 LEU 141 HD23 0.03 0.06 -0.27 -0.04 0.89 0.67 3ka0A1 ASP 142 H -0.00 0.40 0.07 -0.55 8.40 8.32 3ka0A1 ASP 142 HA 0.01 0.01 0.28 -0.75 4.63 4.18 3ka0A1 ASP 142 HB2 -0.01 0.09 0.21 -0.04 2.71 2.97 3ka0A1 ASP 142 HB3 0.00 -0.05 0.01 -0.04 2.70 2.61 3ka0A1 GLY 143 H 0.05 0.45 -0.70 -0.55 8.43 7.69 3ka0A1 GLY 143 HA2 0.02 -0.07 -0.26 -0.51 4.01 3.19 3ka0A1 GLY 143 HA3 0.10 0.09 -0.04 -0.51 4.01 3.65 3ka0A1 GLY 144 H 0.07 0.22 -0.36 -0.55 8.43 7.81 3ka0A1 GLY 144 HA2 0.07 -0.00 0.28 -0.51 4.01 3.85 3ka0A1 GLY 144 HA3 0.07 0.10 0.47 -0.51 4.01 4.15 3ka0A1 GLU 145 H 0.10 0.07 0.14 -0.55 8.60 8.36 3ka0A1 GLU 145 HA 0.09 0.30 0.48 -0.75 4.29 4.40 3ka0A1 GLU 145 HB2 0.17 -0.11 0.09 -0.04 2.09 2.20 3ka0A1 GLU 145 HB3 0.21 0.06 0.03 -0.04 1.99 2.25 3ka0A1 GLU 145 HG2 0.13 0.10 -0.01 -0.04 2.34 2.52 3ka0A1 GLU 145 HG3 0.11 -0.06 0.03 -0.04 2.34 2.39 3ka0A1 LEU 146 H 0.01 0.74 0.31 -0.55 8.37 8.89 3ka0A1 LEU 146 HA 0.03 0.07 0.26 -0.75 4.35 3.96 3ka0A1 LEU 146 HB2 -0.24 0.05 0.06 -0.04 1.64 1.47 3ka0A1 LEU 146 HB3 -0.17 -0.06 0.17 -0.04 1.64 1.54 3ka0A1 LEU 146 HG -0.89 -0.01 -0.32 -0.04 1.64 0.37 3ka0A1 LEU 146 HD13 -0.17 0.00 -0.05 -0.04 0.93 0.66 3ka0A1 LEU 146 HD23 -0.43 0.00 -0.08 -0.04 0.89 0.35 3ka0A1 PHE 147 H 0.21 0.09 -0.16 -0.55 8.34 7.93 3ka0A1 PHE 147 HA -0.07 0.08 0.28 -0.75 4.62 4.16 3ka0A1 PHE 147 HB2 -0.07 -0.04 0.01 -0.04 3.15 3.00 3ka0A1 PHE 147 HB3 -0.63 0.06 -0.01 -0.04 3.06 2.43 3ka0A1 PHE 147 HD2 0.12 -0.01 -0.04 -0.04 7.28 7.31 3ka0A1 PHE 147 HE2 0.11 0.01 -0.16 -0.04 7.38 7.30 3ka0A1 PHE 147 HZ 0.11 0.14 0.00 -0.04 7.32 7.53 3ka0A1 SER 148 H 0.08 0.17 -0.30 -0.55 8.46 7.86 3ka0A1 SER 148 HA -0.09 0.06 0.47 -0.75 4.49 4.18 3ka0A1 SER 148 HB2 0.05 0.12 0.07 -0.04 3.95 4.15 3ka0A1 SER 148 HB3 0.01 0.03 0.04 -0.04 3.93 3.96 3ka0A1 ARG 149 H 0.04 0.38 -0.25 -0.55 8.46 8.08 3ka0A1 ARG 149 HA -0.04 0.06 0.36 -0.75 4.34 3.96 3ka0A1 ARG 149 HB2 0.05 0.18 0.13 -0.04 1.90 2.22 3ka0A1 ARG 149 HB3 -0.11 -0.04 -0.09 -0.04 1.80 1.52 3ka0A1 ARG 149 HG2 -0.00 0.05 -0.07 -0.04 1.67 1.60 3ka0A1 ARG 149 HG3 -0.21 -0.03 -0.10 -0.04 1.67 1.29 3ka0A1 ARG 149 HD2 -0.22 -0.05 -0.09 -0.04 3.22 2.82 3ka0A1 ARG 149 HD3 -0.11 -0.03 -0.05 -0.04 3.22 2.99 3ka0A1 ILE 150 H -0.03 0.32 -0.04 -0.55 8.25 7.94 3ka0A1 ILE 150 HA -0.05 -0.02 0.26 -0.75 4.18 3.62 3ka0A1 ILE 150 HB -0.01 0.08 -0.05 -0.04 1.89 1.88 3ka0A1 ILE 150 HG12 -0.10 0.18 0.05 -0.04 1.49 1.57 3ka0A1 ILE 150 HG13 -0.14 -0.04 -0.06 -0.04 1.21 0.93 3ka0A1 ILE 150 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.85 3ka0A1 ILE 150 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 3ka0A1 GLN 151 H -0.06 0.26 -1.00 -0.55 8.47 7.12 3ka0A1 GLN 151 HA -0.06 0.01 0.44 -0.75 4.36 3.99 3ka0A1 GLN 151 HB2 -0.15 0.09 0.08 -0.04 2.15 2.14 3ka0A1 GLN 151 HB3 -0.09 0.21 0.21 -0.04 2.02 2.31 3ka0A1 GLN 151 HG2 -0.07 -0.04 0.08 -0.04 2.40 2.32 3ka0A1 GLN 151 HG3 -0.10 -0.01 -0.19 -0.04 2.39 2.05 3ka0A1 GLN 151 HE21 -0.43 -0.19 -0.00 -0.04 6.97 6.31 3ka0A1 GLN 151 HE22 -0.37 0.03 -0.04 -0.04 7.69 7.26 3ka0A1 ASP 152 H -0.04 0.46 -0.17 -0.55 8.40 8.10 3ka0A1 ASP 152 HA -0.03 0.07 0.47 -0.75 4.63 4.38 3ka0A1 ASP 152 HB2 -0.05 0.24 -0.10 -0.04 2.71 2.77 3ka0A1 ASP 152 HB3 -0.04 -0.13 0.04 -0.04 2.70 2.53 3ka0A1 THR 159 HA -0.05 0.22 0.13 -0.75 4.39 3.93 3ka0A1 THR 159 HB -0.05 -0.26 -0.04 -0.04 4.32 3.92 3ka0A1 THR 159 HG23 -0.05 0.05 0.04 -0.04 1.22 1.22 3ka0A1 GLU 160 H -0.02 0.66 0.14 -0.55 8.60 8.82 3ka0A1 GLU 160 HA 0.08 0.05 0.39 -0.75 4.29 4.06 3ka0A1 GLU 160 HB2 0.05 0.07 0.16 -0.04 2.09 2.34 3ka0A1 GLU 160 HB3 0.05 0.23 0.22 -0.04 1.99 2.44 3ka0A1 GLU 160 HG2 0.30 -0.01 -0.14 -0.04 2.34 2.45 3ka0A1 GLU 160 HG3 0.45 -0.02 0.07 -0.04 2.34 2.80 3ka0A1 ARG 161 H -0.05 0.15 -0.14 -0.55 8.46 7.87 3ka0A1 ARG 161 HA -0.22 0.08 0.44 -0.75 4.34 3.88 3ka0A1 ARG 161 HB2 -0.09 0.17 -0.08 -0.04 1.90 1.85 3ka0A1 ARG 161 HB3 -0.08 -0.08 0.02 -0.04 1.80 1.62 3ka0A1 ARG 161 HG2 -0.12 -0.04 -0.16 -0.04 1.67 1.32 3ka0A1 ARG 161 HG3 -0.16 0.21 0.14 -0.04 1.67 1.83 3ka0A1 ARG 161 HD2 -0.07 -0.06 -0.01 -0.04 3.22 3.04 3ka0A1 ARG 161 HD3 -0.08 0.01 0.06 -0.04 3.22 3.16 3ka0A1 GLU 162 H -0.07 0.12 -0.26 -0.55 8.60 7.85 3ka0A1 GLU 162 HA -0.07 0.04 0.48 -0.75 4.29 3.99 3ka0A1 GLU 162 HB2 -0.05 0.20 0.14 -0.04 2.09 2.34 3ka0A1 GLU 162 HB3 -0.04 0.00 0.03 -0.04 1.99 1.94 3ka0A1 GLU 162 HG2 -0.05 0.01 0.03 -0.04 2.34 2.28 3ka0A1 GLU 162 HG3 -0.06 -0.08 0.03 -0.04 2.34 2.19 3ka0A1 ALA 163 H -0.02 0.54 -0.12 -0.55 8.40 8.25 3ka0A1 ALA 163 HA 0.02 -0.01 0.39 -0.75 4.34 3.98 3ka0A1 ALA 163 HB3 0.15 0.05 0.04 -0.04 1.41 1.61 3ka0A1 SER 164 H -0.25 0.48 -0.21 -0.55 8.46 7.94 3ka0A1 SER 164 HA -0.71 -0.02 0.47 -0.75 4.49 3.47 3ka0A1 SER 164 HB2 -2.28 -0.07 0.10 -0.04 3.95 1.66 3ka0A1 SER 164 HB3 -0.70 0.08 0.23 -0.04 3.93 3.50 3ka0A1 GLU 165 H -0.20 0.59 -0.03 -0.55 8.60 8.41 3ka0A1 GLU 165 HA -0.15 0.02 0.41 -0.75 4.29 3.82 3ka0A1 GLU 165 HB2 -0.08 0.06 0.18 -0.04 2.09 2.21 3ka0A1 GLU 165 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.92 3ka0A1 GLU 165 HG2 -0.13 -0.06 0.05 -0.04 2.34 2.16 3ka0A1 GLU 165 HG3 -0.16 0.24 0.14 -0.04 2.34 2.52 3ka0A1 ILE 166 H -0.07 0.48 -0.29 -0.55 8.25 7.82 3ka0A1 ILE 166 HA -0.05 0.02 0.45 -0.75 4.18 3.84 3ka0A1 ILE 166 HB -0.03 0.20 0.15 -0.04 1.89 2.18 3ka0A1 ILE 166 HG12 0.02 -0.06 -0.01 -0.04 1.49 1.40 3ka0A1 ILE 166 HG13 -0.00 0.07 0.03 -0.04 1.21 1.27 3ka0A1 ILE 166 HG23 -0.10 -0.04 -0.15 -0.04 0.93 0.61 3ka0A1 ILE 166 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 3ka0A1 MET 167 H 0.00 0.49 -0.09 -0.55 8.47 8.32 3ka0A1 MET 167 HA 0.08 -0.05 0.23 -0.75 4.52 4.02 3ka0A1 MET 167 HB2 0.22 0.12 0.10 -0.04 2.15 2.55 3ka0A1 MET 167 HB3 0.46 -0.07 -0.01 -0.04 2.03 2.37 3ka0A1 MET 167 HG2 0.21 0.27 0.10 -0.04 2.63 3.17 3ka0A1 MET 167 HG3 0.47 -0.04 -0.02 -0.04 2.56 2.93 3ka0A1 MET 167 HE3 0.20 0.03 -0.03 -0.04 2.10 2.25 3ka0A1 LYS 168 H -0.06 0.61 -0.23 -0.55 8.42 8.18 3ka0A1 LYS 168 HA 0.03 -0.01 0.41 -0.75 4.32 3.99 3ka0A1 LYS 168 HB2 -0.12 0.13 0.14 -0.04 1.87 1.97 3ka0A1 LYS 168 HB3 -0.09 0.08 0.05 -0.04 1.79 1.79 3ka0A1 LYS 168 HG2 -0.05 -0.12 0.02 -0.04 1.46 1.27 3ka0A1 LYS 168 HG3 -0.07 0.06 0.01 -0.04 1.46 1.42 3ka0A1 LYS 168 HD2 -0.09 0.05 0.03 -0.04 1.69 1.64 3ka0A1 LYS 168 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.51 3ka0A1 LYS 168 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.87 3ka0A1 LYS 168 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.86 3ka0A1 SER 169 H -0.11 0.45 -0.33 -0.55 8.46 7.92 3ka0A1 SER 169 HA -0.57 0.02 0.53 -0.75 4.49 3.71 3ka0A1 SER 169 HB2 -0.14 0.19 0.27 -0.04 3.95 4.22 3ka0A1 SER 169 HB3 -0.30 0.01 0.06 -0.04 3.93 3.66 3ka0A1 ILE 170 H -0.10 0.50 0.03 -0.55 8.25 8.14 3ka0A1 ILE 170 HA -0.10 0.03 0.39 -0.75 4.18 3.74 3ka0A1 ILE 170 HB -0.04 0.09 0.04 -0.04 1.89 1.94 3ka0A1 ILE 170 HG12 -0.10 -0.03 -0.05 -0.04 1.49 1.26 3ka0A1 ILE 170 HG13 -0.08 0.23 0.03 -0.04 1.21 1.35 3ka0A1 ILE 170 HG23 -0.10 -0.02 -0.07 -0.04 0.93 0.69 3ka0A1 ILE 170 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.65 3ka0A1 GLY 171 H 0.02 0.61 -0.45 -0.55 8.43 8.06 3ka0A1 GLY 171 HA2 -0.01 -0.08 0.34 -0.51 4.01 3.75 3ka0A1 GLY 171 HA3 0.20 0.14 0.25 -0.51 4.01 4.09 3ka0A1 GLU 172 H -0.11 0.52 -0.14 -0.55 8.60 8.33 3ka0A1 GLU 172 HA 0.03 -0.01 0.47 -0.75 4.29 4.03 3ka0A1 GLU 172 HB2 -0.03 0.03 0.08 -0.04 2.09 2.12 3ka0A1 GLU 172 HB3 0.07 -0.07 0.10 -0.04 1.99 2.04 3ka0A1 GLU 172 HG2 -0.07 0.14 0.16 -0.04 2.34 2.54 3ka0A1 GLU 172 HG3 -0.31 0.01 0.14 -0.04 2.34 2.14 3ka0A1 ALA 173 H -0.05 0.48 -0.14 -0.55 8.40 8.14 3ka0A1 ALA 173 HA 0.09 -0.02 0.34 -0.75 4.34 4.00 3ka0A1 ALA 173 HB3 0.01 0.06 0.13 -0.04 1.41 1.57 3ka0A1 ILE 174 H -0.07 0.53 -0.17 -0.55 8.25 7.98 3ka0A1 ILE 174 HA -0.13 -0.01 0.36 -0.75 4.18 3.64 3ka0A1 ILE 174 HB -0.22 0.11 0.09 -0.04 1.89 1.83 3ka0A1 ILE 174 HG12 -0.15 0.33 0.02 -0.04 1.49 1.65 3ka0A1 ILE 174 HG13 -0.18 -0.03 -0.05 -0.04 1.21 0.90 3ka0A1 ILE 174 HG23 -0.65 -0.04 -0.04 -0.04 0.93 0.16 3ka0A1 ILE 174 HD13 -0.13 -0.06 -0.09 -0.04 0.88 0.56 3ka0A1 GLN 175 H -0.03 0.66 -0.07 -0.55 8.47 8.49 3ka0A1 GLN 175 HA -0.03 -0.10 0.36 -0.75 4.36 3.84 3ka0A1 GLN 175 HB2 0.04 0.00 0.06 -0.04 2.15 2.22 3ka0A1 GLN 175 HB3 0.06 0.11 0.16 -0.04 2.02 2.31 3ka0A1 GLN 175 HG2 0.07 0.03 -0.19 -0.04 2.40 2.27 3ka0A1 GLN 175 HG3 0.05 -0.11 -0.02 -0.04 2.39 2.28 3ka0A1 GLN 175 HE21 0.06 0.04 -0.06 -0.04 6.97 6.96 3ka0A1 GLN 175 HE22 0.06 -0.10 -0.08 -0.04 7.69 7.53 3ka0A1 TYR 176 H 0.17 0.67 -0.18 -0.55 8.29 8.39 3ka0A1 TYR 176 HA 0.05 -0.00 0.34 -0.75 4.56 4.18 3ka0A1 TYR 176 HB2 0.04 0.02 0.13 -0.04 3.06 3.22 3ka0A1 TYR 176 HB3 0.06 0.09 0.15 -0.04 2.98 3.24 3ka0A1 TYR 176 HD2 0.05 -0.00 -0.09 -0.04 7.15 7.06 3ka0A1 TYR 176 HE2 0.00 0.07 -0.00 -0.04 6.85 6.88 3ka0A1 LEU 177 H 0.19 0.53 -0.07 -0.55 8.37 8.48 3ka0A1 LEU 177 HA 0.19 0.01 0.34 -0.75 4.35 4.12 3ka0A1 LEU 177 HB2 0.16 0.05 0.20 -0.04 1.64 2.01 3ka0A1 LEU 177 HB3 0.26 0.05 -0.04 -0.04 1.64 1.86 3ka0A1 LEU 177 HG 0.23 0.24 0.03 -0.04 1.64 2.11 3ka0A1 LEU 177 HD13 0.18 -0.05 -0.15 -0.04 0.93 0.88 3ka0A1 LEU 177 HD23 0.43 -0.02 -0.10 -0.04 0.89 1.17 3ka0A1 HIS 178 H 0.14 0.73 -0.05 -0.55 8.41 8.68 3ka0A1 HIS 178 HA 0.02 0.02 0.28 -0.75 4.63 4.20 3ka0A1 HIS 178 HB2 0.03 0.07 0.16 -0.04 3.26 3.48 3ka0A1 HIS 178 HB3 0.02 -0.09 0.07 -0.04 3.20 3.16 3ka0A1 HIS 178 HD2 0.05 0.17 0.09 -0.04 6.97 7.23 3ka0A1 HIS 178 HE1 -0.00 0.08 0.05 -0.04 7.75 7.83 3ka0A1 SER 179 H 0.03 0.70 -0.15 -0.55 8.46 8.50 3ka0A1 SER 179 HA 0.00 -0.06 0.50 -0.75 4.49 4.17 3ka0A1 SER 179 HB2 -0.24 0.18 0.10 -0.04 3.95 3.96 3ka0A1 SER 179 HB3 -0.09 -0.11 0.07 -0.04 3.93 3.76 3ka0A1 ILE 180 H -0.08 0.55 -0.24 -0.55 8.25 7.93 3ka0A1 ILE 180 HA -0.05 0.14 0.91 -0.75 4.18 4.43 3ka0A1 ILE 180 HB -0.04 -0.08 0.17 -0.04 1.89 1.90 3ka0A1 ILE 180 HG12 -0.19 0.27 0.06 -0.04 1.49 1.59 3ka0A1 ILE 180 HG13 0.02 -0.05 -0.05 -0.04 1.21 1.09 3ka0A1 ILE 180 HG23 -0.25 0.00 -0.07 -0.04 0.93 0.57 3ka0A1 ILE 180 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 3ka0A1 ASN 181 H 0.01 0.47 -0.39 -0.55 8.53 8.08 3ka0A1 ASN 181 HA 0.00 0.06 0.32 -0.75 4.76 4.39 3ka0A1 ASN 181 HB2 0.02 0.20 -0.40 -0.04 2.88 2.66 3ka0A1 ASN 181 HB3 0.01 -0.24 0.24 -0.04 2.79 2.77 3ka0A1 ASN 181 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 3ka0A1 ASN 181 HD22 0.01 -0.00 -0.12 -0.04 7.74 7.58 3ka0A1 ILE 182 H 0.09 0.63 -0.18 -0.55 8.25 8.24 3ka0A1 ILE 182 HA 0.08 0.15 0.95 -0.75 4.18 4.60 3ka0A1 ILE 182 HB 0.17 -0.01 -0.02 -0.04 1.89 1.99 3ka0A1 ILE 182 HG12 0.10 -0.07 -0.13 -0.04 1.49 1.35 3ka0A1 ILE 182 HG13 0.08 0.26 -0.30 -0.04 1.21 1.21 3ka0A1 ILE 182 HG23 0.23 -0.05 -0.32 -0.04 0.93 0.75 3ka0A1 ILE 182 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.87 3ka0A1 ALA 183 H 0.07 0.74 0.26 -0.55 8.40 8.92 3ka0A1 ALA 183 HA 0.15 0.13 0.81 -0.75 4.34 4.68 3ka0A1 ALA 183 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.28 3ka0A1 HIS 184 H 0.22 0.11 0.07 -0.55 8.41 8.26 3ka0A1 HIS 184 HA -0.05 0.11 0.41 -0.75 4.63 4.34 3ka0A1 HIS 184 HB2 -0.11 0.08 -0.02 -0.04 3.26 3.17 3ka0A1 HIS 184 HB3 -0.04 -0.08 0.09 -0.04 3.20 3.13 3ka0A1 HIS 184 HD2 -0.92 -0.01 -0.17 -0.04 6.97 5.83 3ka0A1 HIS 184 HE1 -0.09 0.22 -0.16 -0.04 7.75 7.68 3ka0A1 ARG 185 H 0.16 0.02 -0.01 -0.55 8.46 8.07 3ka0A1 ARG 185 HA 0.06 0.00 0.21 -0.75 4.34 3.86 3ka0A1 ARG 185 HB2 0.04 0.33 -0.19 -0.04 1.90 2.04 3ka0A1 ARG 185 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 3ka0A1 ARG 185 HG2 0.03 -0.08 -0.20 -0.04 1.67 1.39 3ka0A1 ARG 185 HG3 0.05 0.09 -0.71 -0.04 1.67 1.05 3ka0A1 ARG 185 HD2 0.03 0.00 -0.05 -0.04 3.22 3.16 3ka0A1 ARG 185 HD3 0.04 -0.12 -0.09 -0.04 3.22 3.01 3ka0A1 ASP 186 H 0.61 0.03 -0.73 -0.55 8.40 7.76 3ka0A1 ASP 186 HA 0.10 0.18 0.33 -0.75 4.63 4.49 3ka0A1 ASP 186 HB2 0.24 0.06 -0.20 -0.04 2.71 2.77 3ka0A1 ASP 186 HB3 0.24 0.02 0.08 -0.04 2.70 3.00 3ka0A1 VAL 187 H 0.12 0.09 -0.10 -0.55 8.24 7.79 3ka0A1 VAL 187 HA -0.20 0.11 0.57 -0.75 4.13 3.86 3ka0A1 VAL 187 HB -0.03 0.00 0.14 -0.04 2.12 2.19 3ka0A1 VAL 187 HG13 -0.11 0.01 -0.19 -0.04 0.97 0.65 3ka0A1 VAL 187 HG23 -0.38 -0.02 -0.01 -0.04 0.95 0.49 3ka0A1 LYS 188 H 0.00 0.28 0.18 -0.55 8.42 8.33 3ka0A1 LYS 188 HA 0.06 0.15 0.53 -0.75 4.32 4.31 3ka0A1 LYS 188 HB2 0.03 -0.02 -0.01 -0.04 1.87 1.84 3ka0A1 LYS 188 HB3 0.07 0.16 -0.44 -0.04 1.79 1.53 3ka0A1 LYS 188 HG2 0.08 0.18 -0.16 -0.04 1.46 1.52 3ka0A1 LYS 188 HG3 0.07 -0.21 -0.26 -0.04 1.46 1.01 3ka0A1 LYS 188 HD2 0.05 0.01 -0.18 -0.04 1.69 1.52 3ka0A1 LYS 188 HD3 0.09 0.06 -0.21 -0.04 1.68 1.58 3ka0A1 LYS 188 HE2 0.11 0.03 -0.09 -0.04 2.99 3.00 3ka0A1 LYS 188 HE3 0.06 -0.09 -0.09 -0.04 2.99 2.83 3ka0A1 PRO 189 HA 0.36 0.07 0.26 -0.51 4.44 4.62 3ka0A1 PRO 189 HB2 0.18 0.01 0.09 -0.04 2.28 2.51 3ka0A1 PRO 189 HB3 0.67 -0.00 0.06 -0.04 2.02 2.70 3ka0A1 PRO 189 HG2 -0.26 0.06 0.03 -0.04 2.03 1.81 3ka0A1 PRO 189 HG3 0.11 0.08 0.04 -0.04 2.03 2.22 3ka0A1 PRO 189 HD2 -0.02 0.14 0.11 -0.04 3.68 3.87 3ka0A1 PRO 189 HD3 0.03 0.19 0.15 -0.04 3.65 3.98 3ka0A1 GLU 190 H 0.10 0.15 -0.18 -0.55 8.60 8.13 3ka0A1 GLU 190 HA 0.15 0.09 0.47 -0.75 4.29 4.25 3ka0A1 GLU 190 HB2 0.10 0.02 0.15 -0.04 2.09 2.32 3ka0A1 GLU 190 HB3 0.11 -0.04 0.06 -0.04 1.99 2.09 3ka0A1 GLU 190 HG2 0.08 -0.01 -0.13 -0.04 2.34 2.23 3ka0A1 GLU 190 HG3 0.08 0.04 -0.13 -0.04 2.34 2.29 3ka0A1 ASN 191 H 0.08 0.61 -0.38 -0.55 8.53 8.30 3ka0A1 ASN 191 HA 0.07 0.18 0.93 -0.75 4.76 5.19 3ka0A1 ASN 191 HB2 0.02 -0.07 0.18 -0.04 2.88 2.96 3ka0A1 ASN 191 HB3 0.04 0.12 0.28 -0.04 2.79 3.18 3ka0A1 ASN 191 HD21 0.14 -0.10 -0.02 -0.04 7.03 7.01 3ka0A1 ASN 191 HD22 0.16 0.41 0.18 -0.04 7.74 8.44 3ka0A1 LEU 192 H 0.06 0.33 -0.09 -0.55 8.37 8.12 3ka0A1 LEU 192 HA -0.04 0.37 0.98 -0.75 4.35 4.90 3ka0A1 LEU 192 HB2 -0.00 -0.02 0.21 -0.04 1.64 1.78 3ka0A1 LEU 192 HB3 -0.12 -0.00 -0.01 -0.04 1.64 1.47 3ka0A1 LEU 192 HG -0.03 -0.05 -0.42 -0.04 1.64 1.09 3ka0A1 LEU 192 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 3ka0A1 LEU 192 HD23 -0.09 0.02 -0.10 -0.04 0.89 0.68 3ka0A1 LEU 193 H -0.04 0.70 0.22 -0.55 8.37 8.70 3ka0A1 LEU 193 HA 0.01 0.24 0.82 -0.75 4.35 4.66 3ka0A1 LEU 193 HB2 0.03 0.01 -0.10 -0.04 1.64 1.54 3ka0A1 LEU 193 HB3 0.05 0.07 -0.12 -0.04 1.64 1.60 3ka0A1 LEU 193 HG 0.05 -0.03 -0.42 -0.04 1.64 1.20 3ka0A1 LEU 193 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 3ka0A1 LEU 193 HD23 0.07 0.03 -0.33 -0.04 0.89 0.61 3ka0A1 TYR 194 H 0.15 0.60 0.05 -0.55 8.29 8.54 3ka0A1 TYR 194 HA 0.00 0.21 0.77 -0.75 4.56 4.79 3ka0A1 TYR 194 HB2 -0.01 0.19 -0.12 -0.04 3.06 3.09 3ka0A1 TYR 194 HB3 -0.01 0.05 -0.12 -0.04 2.98 2.86 3ka0A1 TYR 194 HD2 -0.02 -0.01 -0.41 -0.04 7.15 6.67 3ka0A1 TYR 194 HE2 -0.06 0.07 -0.12 -0.04 6.85 6.70 3ka0A1 THR 195 H 0.14 0.60 0.21 -0.55 8.28 8.68 3ka0A1 THR 195 HA 0.04 0.05 0.27 -0.75 4.39 4.00 3ka0A1 THR 195 HB 0.01 0.00 0.06 -0.04 4.32 4.36 3ka0A1 THR 195 HG23 0.01 0.11 0.07 -0.04 1.22 1.37 3ka0A1 SER 196 H 0.06 0.17 -0.10 -0.55 8.46 8.05 3ka0A1 SER 196 HA 0.01 0.11 0.64 -0.75 4.49 4.50 3ka0A1 SER 196 HB2 -0.01 -0.08 0.13 -0.04 3.95 3.95 3ka0A1 SER 196 HB3 -0.01 0.12 -0.12 -0.04 3.93 3.88 3ka0A1 LYS 197 H -0.02 0.13 0.04 -0.55 8.42 8.01 3ka0A1 LYS 197 HA -0.07 0.27 0.49 -0.75 4.32 4.26 3ka0A1 LYS 197 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.79 3ka0A1 LYS 197 HB3 -0.04 0.02 0.08 -0.04 1.79 1.81 3ka0A1 LYS 197 HG2 -0.03 0.10 -0.03 -0.04 1.46 1.46 3ka0A1 LYS 197 HG3 -0.01 0.07 -0.18 -0.04 1.46 1.29 3ka0A1 LYS 197 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 3ka0A1 LYS 197 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 3ka0A1 LYS 197 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 3ka0A1 LYS 197 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 3ka0A1 ARG 198 H -0.05 -0.07 -0.43 -0.55 8.46 7.35 3ka0A1 ARG 198 HA -0.06 0.17 0.47 -0.75 4.34 4.17 3ka0A1 ARG 198 HB2 -0.05 -0.10 -0.09 -0.04 1.90 1.62 3ka0A1 ARG 198 HB3 -0.04 0.06 0.06 -0.04 1.80 1.84 3ka0A1 ARG 198 HG2 -0.03 -0.04 -0.05 -0.04 1.67 1.51 3ka0A1 ARG 198 HG3 -0.03 -0.04 -0.04 -0.04 1.67 1.52 3ka0A1 ARG 198 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 3ka0A1 ARG 198 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.14 3ka0A1 PRO 199 HA -0.14 0.16 0.45 -0.51 4.44 4.40 3ka0A1 PRO 199 HB2 -0.06 0.01 -0.02 -0.04 2.28 2.17 3ka0A1 PRO 199 HB3 -0.07 0.05 0.09 -0.04 2.02 2.05 3ka0A1 PRO 199 HG2 -0.05 0.02 0.07 -0.04 2.03 2.03 3ka0A1 PRO 199 HG3 -0.06 0.09 0.08 -0.04 2.03 2.10 3ka0A1 PRO 199 HD2 -0.05 0.05 0.18 -0.04 3.68 3.81 3ka0A1 PRO 199 HD3 -0.06 0.16 0.22 -0.04 3.65 3.93 3ka0A1 ASN 200 H -0.06 -0.03 -0.42 -0.55 8.53 7.47 3ka0A1 ASN 200 HA -0.03 0.27 0.66 -0.75 4.76 4.91 3ka0A1 ASN 200 HB2 -0.02 0.03 0.09 -0.04 2.88 2.94 3ka0A1 ASN 200 HB3 -0.03 0.02 -0.05 -0.04 2.79 2.69 3ka0A1 ASN 200 HD21 -0.02 -0.03 -0.10 -0.04 7.03 6.84 3ka0A1 ASN 200 HD22 -0.02 0.05 -0.33 -0.04 7.74 7.40 3ka0A1 ALA 201 H -0.08 0.30 -0.42 -0.55 8.40 7.66 3ka0A1 ALA 201 HA 0.03 -0.05 0.36 -0.75 4.34 3.92 3ka0A1 ALA 201 HB3 0.01 -0.05 -0.01 -0.04 1.41 1.32 3ka0A1 ILE 202 H 0.07 0.02 0.19 -0.55 8.25 7.99 3ka0A1 ILE 202 HA 0.11 0.17 0.75 -0.75 4.18 4.45 3ka0A1 ILE 202 HB -0.01 -0.10 0.15 -0.04 1.89 1.88 3ka0A1 ILE 202 HG12 -0.00 -0.08 0.04 -0.04 1.49 1.41 3ka0A1 ILE 202 HG13 -0.07 0.02 0.04 -0.04 1.21 1.17 3ka0A1 ILE 202 HG23 -0.16 0.05 -0.10 -0.04 0.93 0.68 3ka0A1 ILE 202 HD13 -0.00 0.03 -0.01 -0.04 0.88 0.86 3ka0A1 LEU 203 H 0.08 0.17 0.13 -0.55 8.37 8.21 3ka0A1 LEU 203 HA -0.32 0.16 0.73 -0.75 4.35 4.16 3ka0A1 LEU 203 HB2 -0.72 0.01 -0.03 -0.04 1.64 0.86 3ka0A1 LEU 203 HB3 -0.15 -0.02 0.08 -0.04 1.64 1.51 3ka0A1 LEU 203 HG -0.22 0.06 -0.37 -0.04 1.64 1.07 3ka0A1 LEU 203 HD13 -0.70 0.01 -0.37 -0.04 0.93 -0.17 3ka0A1 LEU 203 HD23 -0.24 -0.02 -0.10 -0.04 0.89 0.50 3ka0A1 LYS 204 H -0.10 0.89 0.33 -0.55 8.42 8.99 3ka0A1 LYS 204 HA 0.05 0.30 0.91 -0.75 4.32 4.83 3ka0A1 LYS 204 HB2 0.01 -0.01 -0.12 -0.04 1.87 1.70 3ka0A1 LYS 204 HB3 0.04 -0.06 -0.31 -0.04 1.79 1.42 3ka0A1 LYS 204 HG2 -0.01 -0.03 -0.56 -0.04 1.46 0.82 3ka0A1 LYS 204 HG3 -0.02 0.08 -0.59 -0.04 1.46 0.89 3ka0A1 LYS 204 HD2 -0.01 -0.06 -0.19 -0.04 1.69 1.39 3ka0A1 LYS 204 HD3 0.01 -0.10 -0.25 -0.04 1.68 1.30 3ka0A1 LYS 204 HE2 -0.05 0.13 -0.23 -0.04 2.99 2.81 3ka0A1 LYS 204 HE3 -0.11 0.25 -0.04 -0.04 2.99 3.05 3ka0A1 LEU 205 H 0.04 0.84 0.39 -0.55 8.37 9.10 3ka0A1 LEU 205 HA -0.04 0.25 0.95 -0.75 4.35 4.76 3ka0A1 LEU 205 HB2 -0.07 -0.03 0.16 -0.04 1.64 1.66 3ka0A1 LEU 205 HB3 0.03 0.02 0.22 -0.04 1.64 1.87 3ka0A1 LEU 205 HG -0.19 0.03 -0.22 -0.04 1.64 1.22 3ka0A1 LEU 205 HD13 -0.44 0.01 0.10 -0.04 0.93 0.55 3ka0A1 LEU 205 HD23 -0.25 -0.03 -0.08 -0.04 0.89 0.49 3ka0A1 THR 206 H 0.01 0.55 0.37 -0.55 8.28 8.66 3ka0A1 THR 206 HA 0.24 0.14 0.89 -0.75 4.39 4.91 3ka0A1 THR 206 HB 0.11 0.02 -0.24 -0.04 4.32 4.17 3ka0A1 THR 206 HG23 0.09 0.02 -0.12 -0.04 1.22 1.16 3ka0A1 ASP 207 H 0.25 0.09 0.07 -0.55 8.40 8.27 3ka0A1 ASP 207 HA 0.17 -0.06 0.40 -0.75 4.63 4.38 3ka0A1 ASP 207 HB2 0.09 0.01 -0.10 -0.04 2.71 2.68 3ka0A1 ASP 207 HB3 0.09 0.21 0.10 -0.04 2.70 3.05 3ka0A1 PHE 208 H 0.31 0.12 0.03 -0.55 8.34 8.26 3ka0A1 PHE 208 HA -0.27 0.26 0.77 -0.75 4.62 4.63 3ka0A1 PHE 208 HB2 -0.04 -0.01 0.02 -0.04 3.15 3.08 3ka0A1 PHE 208 HB3 -0.06 0.03 0.14 -0.04 3.06 3.13 3ka0A1 PHE 208 HD2 -0.25 -0.12 -0.22 -0.04 7.28 6.65 3ka0A1 PHE 208 HE2 -0.14 0.03 -0.22 -0.04 7.38 7.01 3ka0A1 PHE 208 HZ -0.01 0.06 -0.18 -0.04 7.32 7.15 3ka0A1 GLY 209 H -0.10 0.12 -0.26 -0.55 8.43 7.65 3ka0A1 GLY 209 HA2 -0.16 0.02 0.40 -0.51 4.01 3.77 3ka0A1 GLY 209 HA3 -0.41 0.04 0.25 -0.51 4.01 3.38 3ka0A1 PHE 210 H -0.14 0.07 -0.34 -0.55 8.34 7.38 3ka0A1 PHE 210 HA -0.02 0.21 0.90 -0.75 4.62 4.96 3ka0A1 PHE 210 HB2 -0.10 0.06 -0.10 -0.04 3.15 2.96 3ka0A1 PHE 210 HB3 -0.04 0.02 0.07 -0.04 3.06 3.08 3ka0A1 PHE 210 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.19 3ka0A1 PHE 210 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.26 3ka0A1 PHE 210 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.20 3ka0A1 ALA 211 H -0.01 0.17 -0.22 -0.55 8.40 7.80 3ka0A1 ALA 211 HA -0.00 0.26 0.55 -0.75 4.34 4.39 3ka0A1 ALA 211 HB3 0.11 -0.04 0.02 -0.04 1.41 1.46 3ka0A1 LYS 212 H 0.08 0.43 0.25 -0.55 8.42 8.64 3ka0A1 LYS 212 HA 0.07 0.07 0.81 -0.75 4.32 4.51 3ka0A1 LYS 212 HB2 0.07 0.20 -0.37 -0.04 1.87 1.73 3ka0A1 LYS 212 HB3 0.05 -0.10 -0.01 -0.04 1.79 1.70 3ka0A1 LYS 212 HG2 0.04 0.04 -0.23 -0.04 1.46 1.27 3ka0A1 LYS 212 HG3 0.05 0.00 -0.01 -0.04 1.46 1.45 3ka0A1 LYS 212 HD2 0.05 0.07 -0.07 -0.04 1.69 1.70 3ka0A1 LYS 212 HD3 0.04 -0.10 -0.10 -0.04 1.68 1.49 3ka0A1 LYS 212 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 3ka0A1 LYS 212 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 3ka0A1 GLU 213 H 0.05 0.17 0.17 -0.55 8.60 8.44 3ka0A1 GLU 213 HA 0.06 0.21 0.68 -0.75 4.29 4.48 3ka0A1 GLU 213 HB2 0.06 -0.01 0.10 -0.04 2.09 2.20 3ka0A1 GLU 213 HB3 0.04 -0.05 0.22 -0.04 1.99 2.16 3ka0A1 GLU 213 HG2 0.03 -0.07 -0.18 -0.04 2.34 2.08 3ka0A1 GLU 213 HG3 0.04 0.16 0.01 -0.04 2.34 2.52 3ka0A1 THR 214 H 0.02 0.95 0.38 -0.55 8.28 9.08 3ka0A1 THR 214 HA 0.02 0.07 0.28 -0.75 4.39 4.01 3ka0A1 THR 214 HB -0.00 -0.07 0.15 -0.04 4.32 4.36 3ka0A1 THR 214 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.08 3ka0A1 LYS 239 HA 0.04 -0.08 0.29 -0.75 4.32 3.82 3ka0A1 LYS 239 HB2 -0.01 0.10 0.53 -0.04 1.87 2.45 3ka0A1 LYS 239 HB3 -0.05 -0.10 0.09 -0.04 1.79 1.69 3ka0A1 LYS 239 HG2 -0.03 0.08 0.19 -0.04 1.46 1.66 3ka0A1 LYS 239 HG3 0.01 -0.29 0.01 -0.04 1.46 1.15 3ka0A1 LYS 239 HD2 0.02 0.06 -0.87 -0.04 1.69 0.86 3ka0A1 LYS 239 HD3 0.01 0.11 -0.01 -0.04 1.68 1.75 3ka0A1 LYS 239 HE2 0.05 0.08 0.02 -0.04 2.99 3.10 3ka0A1 LYS 239 HE3 0.09 -0.31 0.12 -0.04 2.99 2.85 3ka0A1 TYR 240 H 0.16 0.15 0.11 -0.55 8.29 8.15 3ka0A1 TYR 240 HA -0.02 0.13 0.47 -0.75 4.56 4.38 3ka0A1 TYR 240 HB2 -0.03 0.02 0.11 -0.04 3.06 3.13 3ka0A1 TYR 240 HB3 -0.03 -0.04 0.14 -0.04 2.98 3.02 3ka0A1 TYR 240 HD2 -0.04 -0.06 -0.07 -0.04 7.15 6.94 3ka0A1 TYR 240 HE2 -0.08 0.17 0.07 -0.04 6.85 6.97 3ka0A1 ASP 241 H 0.11 0.10 -0.01 -0.55 8.40 8.05 3ka0A1 ASP 241 HA -0.04 0.16 0.39 -0.75 4.63 4.39 3ka0A1 ASP 241 HB2 -0.01 -0.06 0.05 -0.04 2.71 2.65 3ka0A1 ASP 241 HB3 0.01 0.01 -0.06 -0.04 2.70 2.63 3ka0A1 LYS 242 H -0.10 0.13 -0.28 -0.55 8.42 7.61 3ka0A1 LYS 242 HA -0.18 -0.04 0.40 -0.75 4.32 3.75 3ka0A1 LYS 242 HB2 -0.16 0.16 0.07 -0.04 1.87 1.91 3ka0A1 LYS 242 HB3 -0.26 -0.03 0.01 -0.04 1.79 1.47 3ka0A1 LYS 242 HG2 -1.54 0.01 0.02 -0.04 1.46 -0.10 3ka0A1 LYS 242 HG3 -0.35 -0.07 -0.05 -0.04 1.46 0.95 3ka0A1 LYS 242 HD2 -0.16 0.06 -0.03 -0.04 1.69 1.52 3ka0A1 LYS 242 HD3 -0.29 -0.02 0.00 -0.04 1.68 1.33 3ka0A1 LYS 242 HE2 -0.21 0.01 -0.15 -0.04 2.99 2.61 3ka0A1 LYS 242 HE3 -0.12 -0.04 -0.09 -0.04 2.99 2.70 3ka0A1 SER 243 H -0.09 0.41 -0.23 -0.55 8.46 8.00 3ka0A1 SER 243 HA 0.01 -0.01 0.31 -0.75 4.49 4.05 3ka0A1 SER 243 HB2 -0.05 0.04 0.09 -0.04 3.95 3.99 3ka0A1 SER 243 HB3 -0.03 0.07 0.07 -0.04 3.93 4.00 3ka0A1 CYS 244 H -0.21 0.41 -0.40 -0.55 8.50 7.76 3ka0A1 CYS 244 HA -0.10 0.07 0.60 -0.75 4.58 4.39 3ka0A1 CYS 244 HB2 -0.10 0.15 0.20 -0.04 2.97 3.18 3ka0A1 CYS 244 HB3 -0.10 -0.07 0.04 -0.04 2.97 2.81 3ka0A1 ASP 245 H 0.06 0.37 0.01 -0.55 8.40 8.29 3ka0A1 ASP 245 HA 0.07 -0.08 0.45 -0.75 4.63 4.31 3ka0A1 ASP 245 HB2 0.24 0.19 0.22 -0.04 2.71 3.32 3ka0A1 ASP 245 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 3ka0A1 MET 246 H 0.07 0.39 -0.16 -0.55 8.47 8.23 3ka0A1 MET 246 HA -0.10 -0.08 0.32 -0.75 4.52 3.91 3ka0A1 MET 246 HB2 0.05 0.20 0.12 -0.04 2.15 2.48 3ka0A1 MET 246 HB3 0.00 -0.04 0.02 -0.04 2.03 1.98 3ka0A1 MET 246 HG2 0.09 -0.01 -0.06 -0.04 2.63 2.61 3ka0A1 MET 246 HG3 0.05 0.43 0.01 -0.04 2.56 3.01 3ka0A1 MET 246 HE3 -0.21 0.03 -0.25 -0.04 2.10 1.62 3ka0A1 TRP 247 H 0.21 0.54 -0.15 -0.55 7.97 8.03 3ka0A1 TRP 247 HA -0.04 0.18 0.44 -0.75 4.62 4.45 3ka0A1 TRP 247 HB2 -0.06 0.13 0.14 -0.04 3.23 3.40 3ka0A1 TRP 247 HB3 -0.07 0.06 0.18 -0.04 3.23 3.36 3ka0A1 TRP 247 HD1 -0.01 0.21 -0.02 -0.04 7.22 7.35 3ka0A1 TRP 247 HE1 0.03 0.04 -0.04 -0.04 10.20 10.19 3ka0A1 TRP 247 HE3 -0.05 0.06 -0.18 -0.04 7.59 7.38 3ka0A1 TRP 247 HZ2 -0.16 -0.02 -0.07 -0.04 7.44 7.15 3ka0A1 TRP 247 HZ3 -0.05 -0.01 -0.07 -0.04 7.13 6.96 3ka0A1 TRP 247 HH2 -0.07 -0.08 -0.06 -0.04 7.19 6.94 3ka0A1 SER 248 H 0.24 0.47 -0.12 -0.55 8.46 8.51 3ka0A1 SER 248 HA -0.12 -0.02 0.38 -0.75 4.49 3.98 3ka0A1 SER 248 HB2 0.02 0.11 0.17 -0.04 3.95 4.21 3ka0A1 SER 248 HB3 0.01 -0.04 -0.04 -0.04 3.93 3.81 3ka0A1 LEU 249 H -0.09 0.49 -0.21 -0.55 8.37 8.01 3ka0A1 LEU 249 HA -0.11 -0.07 0.31 -0.75 4.35 3.73 3ka0A1 LEU 249 HB2 -0.26 0.17 0.16 -0.04 1.64 1.66 3ka0A1 LEU 249 HB3 -0.38 -0.02 -0.05 -0.04 1.64 1.15 3ka0A1 LEU 249 HG -0.31 -0.04 -0.05 -0.04 1.64 1.19 3ka0A1 LEU 249 HD13 -0.17 0.02 -0.11 -0.04 0.93 0.63 3ka0A1 LEU 249 HD23 -0.82 -0.01 -0.09 -0.04 0.89 -0.07 3ka0A1 GLY 250 H -0.15 0.58 -0.10 -0.55 8.43 8.21 3ka0A1 GLY 250 HA2 -0.07 -0.07 0.44 -0.51 4.01 3.80 3ka0A1 GLY 250 HA3 -0.21 0.13 0.25 -0.51 4.01 3.66 3ka0A1 VAL 251 H -0.48 0.60 -0.13 -0.55 8.24 7.68 3ka0A1 VAL 251 HA -0.31 -0.02 0.41 -0.75 4.13 3.45 3ka0A1 VAL 251 HB -0.45 0.12 0.16 -0.04 2.12 1.91 3ka0A1 VAL 251 HG13 -0.20 -0.04 -0.09 -0.04 0.97 0.60 3ka0A1 VAL 251 HG23 -1.28 0.04 -0.01 -0.04 0.95 -0.34 3ka0A1 ILE 252 H -0.07 0.81 -0.00 -0.55 8.25 8.44 3ka0A1 ILE 252 HA 0.22 -0.06 0.35 -0.75 4.18 3.94 3ka0A1 ILE 252 HB 0.05 0.11 0.03 -0.04 1.89 2.04 3ka0A1 ILE 252 HG12 0.00 0.32 -0.12 -0.04 1.49 1.65 3ka0A1 ILE 252 HG13 0.05 -0.07 -0.18 -0.04 1.21 0.97 3ka0A1 ILE 252 HG23 0.19 -0.03 -0.15 -0.04 0.93 0.90 3ka0A1 ILE 252 HD13 0.17 -0.05 -0.12 -0.04 0.88 0.85 3ka0A1 MET 253 H 0.05 0.76 -0.15 -0.55 8.47 8.58 3ka0A1 MET 253 HA 0.15 -0.02 0.43 -0.75 4.52 4.32 3ka0A1 MET 253 HB2 0.06 0.23 0.17 -0.04 2.15 2.57 3ka0A1 MET 253 HB3 0.07 -0.03 -0.06 -0.04 2.03 1.97 3ka0A1 MET 253 HG2 0.20 -0.04 -0.00 -0.04 2.63 2.75 3ka0A1 MET 253 HG3 0.22 0.02 -0.05 -0.04 2.56 2.71 3ka0A1 MET 253 HE3 0.23 -0.00 -0.13 -0.04 2.10 2.15 3ka0A1 TYR 254 H 0.16 0.72 -0.03 -0.55 8.29 8.58 3ka0A1 TYR 254 HA 0.37 -0.04 0.27 -0.75 4.56 4.41 3ka0A1 TYR 254 HB2 -0.09 0.07 0.12 -0.04 3.06 3.13 3ka0A1 TYR 254 HB3 -0.08 0.07 0.18 -0.04 2.98 3.11 3ka0A1 TYR 254 HD2 -0.07 0.06 -0.13 -0.04 7.15 6.98 3ka0A1 TYR 254 HE2 -0.49 0.09 -0.21 -0.04 6.85 6.20 3ka0A1 ILE 255 H 0.20 0.52 -0.20 -0.55 8.25 8.23 3ka0A1 ILE 255 HA 0.06 0.02 0.23 -0.75 4.18 3.73 3ka0A1 ILE 255 HB 0.14 0.11 0.02 -0.04 1.89 2.12 3ka0A1 ILE 255 HG12 0.06 -0.11 -0.39 -0.04 1.49 1.01 3ka0A1 ILE 255 HG13 0.09 0.20 0.02 -0.04 1.21 1.47 3ka0A1 ILE 255 HG23 -0.10 -0.04 -0.26 -0.04 0.93 0.49 3ka0A1 ILE 255 HD13 -0.09 -0.03 -0.12 -0.04 0.88 0.60 3ka0A1 LEU 256 H 0.24 0.65 -0.15 -0.55 8.37 8.56 3ka0A1 LEU 256 HA 0.23 -0.06 0.37 -0.75 4.35 4.14 3ka0A1 LEU 256 HB2 0.14 0.13 0.21 -0.04 1.64 2.08 3ka0A1 LEU 256 HB3 0.09 -0.08 0.01 -0.04 1.64 1.61 3ka0A1 LEU 256 HG 0.16 0.03 0.02 -0.04 1.64 1.80 3ka0A1 LEU 256 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 3ka0A1 LEU 256 HD23 -0.10 -0.03 -0.02 -0.04 0.89 0.70 3ka0A1 LEU 257 H -0.07 0.62 -0.27 -0.55 8.37 8.11 3ka0A1 LEU 257 HA -0.20 0.06 0.45 -0.75 4.35 3.91 3ka0A1 LEU 257 HB2 -0.55 0.12 0.05 -0.04 1.64 1.22 3ka0A1 LEU 257 HB3 -0.72 -0.08 0.09 -0.04 1.64 0.88 3ka0A1 LEU 257 HG -0.02 0.07 -0.05 -0.04 1.64 1.60 3ka0A1 LEU 257 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.60 3ka0A1 LEU 257 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 3ka0A1 CYS 258 H -0.29 0.26 -0.23 -0.55 8.50 7.70 3ka0A1 CYS 258 HA -0.38 0.03 0.87 -0.75 4.58 4.35 3ka0A1 CYS 258 HB2 -0.53 -0.11 -0.01 -0.04 2.97 2.29 3ka0A1 CYS 258 HB3 -1.31 0.04 -0.30 -0.04 2.97 1.35 3ka0A1 GLY 259 H -0.15 0.50 0.27 -0.55 8.43 8.49 3ka0A1 GLY 259 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 3ka0A1 GLY 259 HA3 0.03 0.11 0.63 -0.51 4.01 4.27 3ka0A1 TYR 260 H -0.35 0.23 -0.02 -0.55 8.29 7.59 3ka0A1 TYR 260 HA 0.06 0.11 0.48 -0.75 4.56 4.45 3ka0A1 TYR 260 HB2 -0.36 0.04 0.02 -0.04 3.06 2.72 3ka0A1 TYR 260 HB3 -0.10 0.05 -0.10 -0.04 2.98 2.80 3ka0A1 TYR 260 HD2 -0.09 0.17 -0.33 -0.04 7.15 6.86 3ka0A1 TYR 260 HE2 0.14 -0.01 -0.09 -0.04 6.85 6.85 3ka0A1 PRO 261 HA 0.07 0.09 0.31 -0.51 4.44 4.40 3ka0A1 PRO 261 HB2 0.00 0.16 0.06 -0.04 2.28 2.46 3ka0A1 PRO 261 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 3ka0A1 PRO 261 HG2 0.12 0.11 -0.08 -0.04 2.03 2.14 3ka0A1 PRO 261 HG3 0.05 -0.05 0.02 -0.04 2.03 2.00 3ka0A1 PRO 261 HD2 0.06 0.08 0.10 -0.04 3.68 3.89 3ka0A1 PRO 261 HD3 0.14 0.09 0.13 -0.04 3.65 3.96 3ka0A1 PRO 262 HA -0.71 0.13 0.66 -0.51 4.44 4.01 3ka0A1 PRO 262 HB2 -1.86 0.04 0.00 -0.04 2.28 0.42 3ka0A1 PRO 262 HB3 -1.87 0.05 0.08 -0.04 2.02 0.23 3ka0A1 PRO 262 HG2 -1.02 0.07 -0.04 -0.04 2.03 1.00 3ka0A1 PRO 262 HG3 -1.05 0.06 0.02 -0.04 2.03 1.02 3ka0A1 PRO 262 HD2 -0.22 0.08 0.12 -0.04 3.68 3.62 3ka0A1 PRO 262 HD3 -0.35 0.12 0.20 -0.04 3.65 3.58 3ka0A1 PHE 263 H -0.43 0.10 0.17 -0.55 8.34 7.62 3ka0A1 PHE 263 HA 0.03 0.37 0.36 -0.75 4.62 4.63 3ka0A1 PHE 263 HB2 0.01 0.10 0.09 -0.04 3.15 3.32 3ka0A1 PHE 263 HB3 0.03 -0.05 0.04 -0.04 3.06 3.03 3ka0A1 PHE 263 HD2 -0.01 0.14 -0.34 -0.04 7.28 7.03 3ka0A1 PHE 263 HE2 -0.06 0.01 -0.13 -0.04 7.38 7.15 3ka0A1 PHE 263 HZ -0.04 0.10 -0.08 -0.04 7.32 7.26 3ka0A1 TYR 264 H 0.18 0.04 -0.39 -0.55 8.29 7.58 3ka0A1 TYR 264 HA 0.06 0.10 0.23 -0.75 4.56 4.20 3ka0A1 TYR 264 HB2 0.12 0.10 -0.02 -0.04 3.06 3.21 3ka0A1 TYR 264 HB3 0.04 -0.03 -0.00 -0.04 2.98 2.94 3ka0A1 TYR 264 HD2 -0.01 0.00 -0.06 -0.04 7.15 7.04 3ka0A1 TYR 264 HE2 -0.07 -0.03 -0.03 -0.04 6.85 6.69 3ka0A1 GLY 274 HA2 -0.01 0.01 0.22 -0.51 4.01 3.72 3ka0A1 GLY 274 HA3 -0.02 -0.07 0.19 -0.51 4.01 3.60 3ka0A1 MET 275 H -0.02 0.11 0.14 -0.55 8.47 8.16 3ka0A1 MET 275 HA -0.00 0.21 0.56 -0.75 4.52 4.53 3ka0A1 MET 275 HB2 -0.00 0.04 0.13 -0.04 2.15 2.28 3ka0A1 MET 275 HB3 -0.03 -0.08 0.15 -0.04 2.03 2.04 3ka0A1 MET 275 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 3ka0A1 MET 275 HG3 -0.06 0.01 -0.23 -0.04 2.56 2.23 3ka0A1 MET 275 HE3 0.08 -0.01 -0.02 -0.04 2.10 2.11 3ka0A1 LYS 276 H -0.05 0.08 0.01 -0.55 8.42 7.91 3ka0A1 LYS 276 HA -0.10 0.11 0.36 -0.75 4.32 3.94 3ka0A1 LYS 276 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.87 3ka0A1 LYS 276 HB3 -0.05 -0.00 0.02 -0.04 1.79 1.72 3ka0A1 LYS 276 HG2 -0.08 0.04 0.03 -0.04 1.46 1.41 3ka0A1 LYS 276 HG3 -0.06 0.01 0.00 -0.04 1.46 1.37 3ka0A1 LYS 276 HD2 -0.08 -0.02 -0.12 -0.04 1.69 1.43 3ka0A1 LYS 276 HD3 -0.07 0.06 -0.04 -0.04 1.68 1.58 3ka0A1 LYS 276 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.85 3ka0A1 LYS 276 HE3 -0.05 -0.05 -0.16 -0.04 2.99 2.69 3ka0A1 THR 277 H -0.04 0.05 -0.45 -0.55 8.28 7.29 3ka0A1 THR 277 HA -0.04 0.04 0.30 -0.75 4.39 3.94 3ka0A1 THR 277 HB -0.01 0.23 0.05 -0.04 4.32 4.55 3ka0A1 THR 277 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 3ka0A1 ARG 278 H -0.02 0.44 -0.15 -0.55 8.46 8.18 3ka0A1 ARG 278 HA 0.05 -0.00 0.34 -0.75 4.34 3.97 3ka0A1 ARG 278 HB2 0.05 0.10 0.06 -0.04 1.90 2.07 3ka0A1 ARG 278 HB3 0.19 0.04 0.02 -0.04 1.80 2.00 3ka0A1 ARG 278 HG2 0.07 -0.08 0.05 -0.04 1.67 1.67 3ka0A1 ARG 278 HG3 0.03 0.06 0.02 -0.04 1.67 1.73 3ka0A1 ARG 278 HD2 0.09 0.02 0.05 -0.04 3.22 3.33 3ka0A1 ARG 278 HD3 0.04 -0.08 1.27 -0.04 3.22 4.41 3ka0A1 ILE 279 H -0.17 0.49 -0.23 -0.55 8.25 7.78 3ka0A1 ILE 279 HA -0.64 0.04 0.47 -0.75 4.18 3.29 3ka0A1 ILE 279 HB -0.25 0.13 0.10 -0.04 1.89 1.82 3ka0A1 ILE 279 HG12 -1.38 -0.00 -0.05 -0.04 1.49 0.01 3ka0A1 ILE 279 HG13 -0.61 0.04 -0.04 -0.04 1.21 0.56 3ka0A1 ILE 279 HG23 -0.25 0.00 -0.16 -0.04 0.93 0.48 3ka0A1 ILE 279 HD13 -0.18 -0.03 -0.08 -0.04 0.88 0.55 3ka0A1 ARG 280 H -0.09 0.40 -0.11 -0.55 8.46 8.11 3ka0A1 ARG 280 HA -0.06 0.05 0.38 -0.75 4.34 3.95 3ka0A1 ARG 280 HB2 -0.06 0.03 0.13 -0.04 1.90 1.95 3ka0A1 ARG 280 HB3 -0.03 0.12 0.13 -0.04 1.80 1.97 3ka0A1 ARG 280 HG2 -0.03 -0.08 -0.01 -0.04 1.67 1.51 3ka0A1 ARG 280 HG3 -0.02 -0.00 -0.04 -0.04 1.67 1.56 3ka0A1 ARG 280 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.10 3ka0A1 ARG 280 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.11 3ka0A1 MET 281 H 0.02 0.23 -0.51 -0.55 8.47 7.66 3ka0A1 MET 281 HA 0.03 0.04 0.27 -0.75 4.52 4.10 3ka0A1 MET 281 HB2 0.02 0.14 0.05 -0.04 2.15 2.32 3ka0A1 MET 281 HB3 0.05 -0.01 0.01 -0.04 2.03 2.04 3ka0A1 MET 281 HG2 0.02 -0.05 -0.03 -0.04 2.63 2.53 3ka0A1 MET 281 HG3 0.02 0.00 0.05 -0.04 2.56 2.60 3ka0A1 MET 281 HE3 0.00 0.01 -0.13 -0.04 2.10 1.95 3ka0A1 GLY 282 H 0.13 0.21 -0.46 -0.55 8.43 7.76 3ka0A1 GLY 282 HA2 0.45 0.07 0.26 -0.51 4.01 4.28 3ka0A1 GLY 282 HA3 0.24 0.01 0.53 -0.51 4.01 4.28 3ka0A1 GLN 283 H 0.28 0.66 0.05 -0.55 8.47 8.91 3ka0A1 GLN 283 HA 0.02 0.11 0.47 -0.75 4.36 4.21 3ka0A1 GLN 283 HB2 0.11 0.03 0.13 -0.04 2.15 2.38 3ka0A1 GLN 283 HB3 0.12 -0.05 0.21 -0.04 2.02 2.26 3ka0A1 GLN 283 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.31 3ka0A1 GLN 283 HG3 0.01 0.04 -0.04 -0.04 2.39 2.36 3ka0A1 GLN 283 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 3ka0A1 GLN 283 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 3ka0A1 TYR 284 H -0.27 0.46 0.23 -0.55 8.29 8.16 3ka0A1 TYR 284 HA -0.22 0.06 0.64 -0.75 4.56 4.29 3ka0A1 TYR 284 HB2 -0.73 -0.04 0.16 -0.04 3.06 2.41 3ka0A1 TYR 284 HB3 -0.89 -0.00 -0.11 -0.04 2.98 1.94 3ka0A1 TYR 284 HD2 -0.49 -0.02 -0.35 -0.04 7.15 6.25 3ka0A1 TYR 284 HE2 -0.16 0.02 -0.12 -0.04 6.85 6.55 3ka0A1 GLU 285 H -0.21 0.21 0.18 -0.55 8.60 8.25 3ka0A1 GLU 285 HA -0.57 0.16 0.55 -0.75 4.29 3.68 3ka0A1 GLU 285 HB2 -0.15 -0.06 0.02 -0.04 2.09 1.86 3ka0A1 GLU 285 HB3 -0.18 0.10 -0.11 -0.04 1.99 1.76 3ka0A1 GLU 285 HG2 -0.05 0.01 -0.15 -0.04 2.34 2.10 3ka0A1 GLU 285 HG3 -0.03 0.00 -0.20 -0.04 2.34 2.07 3ka0A1 PHE 286 H -0.22 0.16 0.01 -0.55 8.34 7.74 3ka0A1 PHE 286 HA -1.06 0.25 0.85 -0.75 4.62 3.91 3ka0A1 PHE 286 HB2 -0.33 -0.03 0.13 -0.04 3.15 2.88 3ka0A1 PHE 286 HB3 -0.98 0.05 0.01 -0.04 3.06 2.10 3ka0A1 PHE 286 HD2 -1.75 0.02 -0.04 -0.04 7.28 5.47 3ka0A1 PHE 286 HE2 -0.27 0.01 -0.09 -0.04 7.38 6.99 3ka0A1 PHE 286 HZ 0.03 0.03 -0.08 -0.04 7.32 7.26 3ka0A1 PRO 287 HA 0.13 0.02 0.36 -0.51 4.44 4.44 3ka0A1 PRO 287 HB2 0.27 0.00 -0.14 -0.04 2.28 2.37 3ka0A1 PRO 287 HB3 0.14 0.05 0.01 -0.04 2.02 2.19 3ka0A1 PRO 287 HG2 0.37 0.06 -0.04 -0.04 2.03 2.38 3ka0A1 PRO 287 HG3 0.16 0.02 -0.10 -0.04 2.03 2.08 3ka0A1 PRO 287 HD2 0.50 0.08 0.06 -0.04 3.68 4.28 3ka0A1 PRO 287 HD3 0.01 0.39 -0.15 -0.04 3.65 3.86 3ka0A1 ASN 288 H 0.14 0.15 0.16 -0.55 8.53 8.42 3ka0A1 ASN 288 HA 0.16 0.00 0.48 -0.75 4.76 4.65 3ka0A1 ASN 288 HB2 0.07 0.02 0.06 -0.04 2.88 2.99 3ka0A1 ASN 288 HB3 0.07 0.01 0.10 -0.04 2.79 2.93 3ka0A1 ASN 288 HD21 0.06 0.04 0.03 -0.04 7.03 7.12 3ka0A1 ASN 288 HD22 0.06 -0.01 0.04 -0.04 7.74 7.79 3ka0A1 PRO 289 HA 0.04 0.03 0.39 -0.51 4.44 4.39 3ka0A1 PRO 289 HB2 -0.15 0.06 -0.00 -0.04 2.28 2.14 3ka0A1 PRO 289 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 3ka0A1 PRO 289 HG2 -0.25 0.03 0.11 -0.04 2.03 1.88 3ka0A1 PRO 289 HG3 -0.09 0.06 0.09 -0.04 2.03 2.05 3ka0A1 PRO 289 HD2 0.00 0.10 0.06 -0.04 3.68 3.80 3ka0A1 PRO 289 HD3 0.00 0.15 0.38 -0.04 3.65 4.14 3ka0A1 GLU 290 H -0.04 0.21 -0.01 -0.55 8.60 8.22 3ka0A1 GLU 290 HA -0.10 -0.04 0.29 -0.75 4.29 3.70 3ka0A1 GLU 290 HB2 0.20 0.13 0.05 -0.04 2.09 2.43 3ka0A1 GLU 290 HB3 -0.27 0.04 0.09 -0.04 1.99 1.81 3ka0A1 GLU 290 HG2 0.26 0.15 0.03 -0.04 2.34 2.73 3ka0A1 GLU 290 HG3 -0.14 -0.08 0.10 -0.04 2.34 2.17 3ka0A1 TRP 291 H 0.33 0.37 -0.23 -0.55 7.97 7.89 3ka0A1 TRP 291 HA -0.01 0.19 0.71 -0.75 4.62 4.76 3ka0A1 TRP 291 HB2 0.09 0.12 -0.52 -0.04 3.23 2.87 3ka0A1 TRP 291 HB3 0.01 -0.05 -0.02 -0.04 3.23 3.12 3ka0A1 TRP 291 HD1 0.13 0.31 -0.07 -0.04 7.22 7.55 3ka0A1 TRP 291 HE1 -0.38 0.02 -0.08 -0.04 10.20 9.72 3ka0A1 TRP 291 HE3 -0.27 -0.05 -0.04 -0.04 7.59 7.19 3ka0A1 TRP 291 HZ2 -1.59 0.08 -0.05 -0.04 7.44 5.83 3ka0A1 TRP 291 HZ3 -0.37 -0.06 -0.11 -0.04 7.13 6.55 3ka0A1 TRP 291 HH2 -0.33 -0.01 -0.05 -0.04 7.19 6.76 3ka0A1 SER 292 H 0.14 0.65 0.02 -0.55 8.46 8.72 3ka0A1 SER 292 HA 0.12 0.05 0.33 -0.75 4.49 4.23 3ka0A1 SER 292 HB2 0.06 -0.01 0.02 -0.04 3.95 3.98 3ka0A1 SER 292 HB3 0.08 -0.07 0.14 -0.04 3.93 4.05 3ka0A1 GLU 293 H 0.05 0.18 -0.20 -0.55 8.60 8.09 3ka0A1 GLU 293 HA 0.03 0.17 0.76 -0.75 4.29 4.49 3ka0A1 GLU 293 HB2 -0.00 0.07 0.15 -0.04 2.09 2.26 3ka0A1 GLU 293 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 3ka0A1 GLU 293 HG2 0.05 -0.01 -0.00 -0.04 2.34 2.33 3ka0A1 GLU 293 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 3ka0A1 VAL 294 H 0.06 0.48 -0.49 -0.55 8.24 7.73 3ka0A1 VAL 294 HA -0.01 0.09 0.91 -0.75 4.13 4.36 3ka0A1 VAL 294 HB 0.17 0.15 0.08 -0.04 2.12 2.48 3ka0A1 VAL 294 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 3ka0A1 VAL 294 HG23 -0.22 -0.00 -0.07 -0.04 0.95 0.61 3ka0A1 SER 295 H -0.01 0.15 0.13 -0.55 8.46 8.18 3ka0A1 SER 295 HA -0.01 0.07 0.41 -0.75 4.49 4.20 3ka0A1 SER 295 HB2 0.03 0.15 0.18 -0.04 3.95 4.27 3ka0A1 SER 295 HB3 -0.06 -0.10 0.17 -0.04 3.93 3.90 3ka0A1 GLU 296 H -0.03 0.19 0.22 -0.55 8.60 8.44 3ka0A1 GLU 296 HA -0.10 0.16 0.53 -0.75 4.29 4.12 3ka0A1 GLU 296 HB2 -0.03 0.09 0.17 -0.04 2.09 2.29 3ka0A1 GLU 296 HB3 -0.02 -0.05 0.14 -0.04 1.99 2.02 3ka0A1 GLU 296 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 3ka0A1 GLU 296 HG3 -0.02 -0.02 -0.15 -0.04 2.34 2.11 3ka0A1 GLU 297 H -0.02 0.07 -0.15 -0.55 8.60 7.95 3ka0A1 GLU 297 HA 0.01 0.11 0.45 -0.75 4.29 4.11 3ka0A1 GLU 297 HB2 0.04 0.05 0.09 -0.04 2.09 2.22 3ka0A1 GLU 297 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 3ka0A1 GLU 297 HG2 0.19 0.02 -0.33 -0.04 2.34 2.18 3ka0A1 GLU 297 HG3 0.15 0.04 -0.00 -0.04 2.34 2.49 3ka0A1 VAL 298 H -0.17 0.07 -0.23 -0.55 8.24 7.36 3ka0A1 VAL 298 HA -0.60 0.05 0.42 -0.75 4.13 3.24 3ka0A1 VAL 298 HB -0.30 0.17 0.08 -0.04 2.12 2.03 3ka0A1 VAL 298 HG13 -0.69 0.02 -0.12 -0.04 0.97 0.13 3ka0A1 VAL 298 HG23 -0.87 -0.02 0.05 -0.04 0.95 0.06 3ka0A1 LYS 299 H -0.24 0.37 -0.30 -0.55 8.42 7.70 3ka0A1 LYS 299 HA -0.50 0.05 0.31 -0.75 4.32 3.42 3ka0A1 LYS 299 HB2 -0.30 0.06 0.13 -0.04 1.87 1.73 3ka0A1 LYS 299 HB3 -0.85 -0.02 -0.01 -0.04 1.79 0.87 3ka0A1 LYS 299 HG2 -0.82 -0.02 -0.06 -0.04 1.46 0.52 3ka0A1 LYS 299 HG3 -0.29 0.20 -0.08 -0.04 1.46 1.25 3ka0A1 LYS 299 HD2 -0.27 -0.05 -0.00 -0.04 1.69 1.32 3ka0A1 LYS 299 HD3 -0.93 -0.05 -0.02 -0.04 1.68 0.64 3ka0A1 LYS 299 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 3ka0A1 LYS 299 HE3 -0.06 0.20 -0.06 -0.04 2.99 3.03 3ka0A1 MET 300 H -0.11 0.68 -0.04 -0.55 8.47 8.45 3ka0A1 MET 300 HA 0.01 0.01 0.42 -0.75 4.52 4.21 3ka0A1 MET 300 HB2 -0.02 0.11 0.15 -0.04 2.15 2.36 3ka0A1 MET 300 HB3 0.02 0.07 0.07 -0.04 2.03 2.15 3ka0A1 MET 300 HG2 0.03 -0.04 0.00 -0.04 2.63 2.58 3ka0A1 MET 300 HG3 0.05 -0.00 -0.04 -0.04 2.56 2.53 3ka0A1 MET 300 HE3 0.01 0.00 -0.00 -0.04 2.10 2.06 3ka0A1 LEU 301 H -0.13 0.38 -0.46 -0.55 8.37 7.61 3ka0A1 LEU 301 HA -0.01 -0.00 0.40 -0.75 4.35 3.98 3ka0A1 LEU 301 HB2 -0.42 -0.02 0.10 -0.04 1.64 1.26 3ka0A1 LEU 301 HB3 -0.35 0.24 0.18 -0.04 1.64 1.67 3ka0A1 LEU 301 HG -0.11 0.02 -0.18 -0.04 1.64 1.34 3ka0A1 LEU 301 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 3ka0A1 LEU 301 HD23 -0.73 -0.02 -0.05 -0.04 0.89 0.05 3ka0A1 ILE 302 H -0.11 0.48 -0.00 -0.55 8.25 8.07 3ka0A1 ILE 302 HA 0.01 -0.01 0.45 -0.75 4.18 3.87 3ka0A1 ILE 302 HB 0.14 0.08 0.15 -0.04 1.89 2.21 3ka0A1 ILE 302 HG12 0.06 0.01 0.02 -0.04 1.49 1.54 3ka0A1 ILE 302 HG13 -0.09 0.01 0.04 -0.04 1.21 1.13 3ka0A1 ILE 302 HG23 0.17 -0.00 -0.11 -0.04 0.93 0.95 3ka0A1 ILE 302 HD13 0.18 -0.01 -0.12 -0.04 0.88 0.89 3ka0A1 ARG 303 H 0.12 0.78 -0.15 -0.55 8.46 8.66 3ka0A1 ARG 303 HA 0.26 -0.01 0.32 -0.75 4.34 4.16 3ka0A1 ARG 303 HB2 0.10 0.06 0.17 -0.04 1.90 2.19 3ka0A1 ARG 303 HB3 0.12 -0.04 -0.02 -0.04 1.80 1.81 3ka0A1 ARG 303 HG2 0.25 -0.01 -0.02 -0.04 1.67 1.85 3ka0A1 ARG 303 HG3 0.34 0.04 -0.06 -0.04 1.67 1.96 3ka0A1 ARG 303 HD2 0.07 -0.00 -0.03 -0.04 3.22 3.21 3ka0A1 ARG 303 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 3ka0A1 ASN 304 H 0.07 0.52 -0.13 -0.55 8.53 8.44 3ka0A1 ASN 304 HA 0.08 0.04 0.50 -0.75 4.76 4.63 3ka0A1 ASN 304 HB2 0.09 0.08 0.17 -0.04 2.88 3.18 3ka0A1 ASN 304 HB3 0.09 -0.11 0.05 -0.04 2.79 2.77 3ka0A1 ASN 304 HD21 0.06 -0.07 -0.01 -0.04 7.03 6.97 3ka0A1 ASN 304 HD22 0.07 0.05 0.02 -0.04 7.74 7.84 3ka0A1 LEU 305 H 0.06 0.49 -0.06 -0.55 8.37 8.30 3ka0A1 LEU 305 HA 0.06 -0.02 0.44 -0.75 4.35 4.08 3ka0A1 LEU 305 HB2 -0.02 0.05 0.19 -0.04 1.64 1.82 3ka0A1 LEU 305 HB3 -0.04 0.05 0.10 -0.04 1.64 1.70 3ka0A1 LEU 305 HG 0.10 0.13 0.05 -0.04 1.64 1.89 3ka0A1 LEU 305 HD13 0.12 -0.04 -0.14 -0.04 0.93 0.82 3ka0A1 LEU 305 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 3ka0A1 LEU 306 H 0.02 0.51 -0.15 -0.55 8.37 8.20 3ka0A1 LEU 306 HA 0.05 0.10 0.44 -0.75 4.35 4.19 3ka0A1 LEU 306 HB2 -0.14 0.04 -0.04 -0.04 1.64 1.47 3ka0A1 LEU 306 HB3 -0.22 -0.05 0.03 -0.04 1.64 1.36 3ka0A1 LEU 306 HG -0.24 0.10 -0.04 -0.04 1.64 1.43 3ka0A1 LEU 306 HD13 -0.91 -0.02 -0.14 -0.04 0.93 -0.19 3ka0A1 LEU 306 HD23 -0.57 -0.03 -0.20 -0.04 0.89 0.06 3ka0A1 LYS 307 H 0.12 0.22 -0.58 -0.55 8.42 7.63 3ka0A1 LYS 307 HA 0.14 -0.09 0.37 -0.75 4.32 3.99 3ka0A1 LYS 307 HB2 0.10 0.09 -0.08 -0.04 1.87 1.95 3ka0A1 LYS 307 HB3 0.09 -0.14 -0.09 -0.04 1.79 1.61 3ka0A1 LYS 307 HG2 0.10 0.21 0.14 -0.04 1.46 1.87 3ka0A1 LYS 307 HG3 0.08 0.02 -0.11 -0.04 1.46 1.41 3ka0A1 LYS 307 HD2 0.08 -0.11 0.02 -0.04 1.69 1.63 3ka0A1 LYS 307 HD3 0.11 -0.00 0.05 -0.04 1.68 1.79 3ka0A1 LYS 307 HE2 0.08 0.02 -0.09 -0.04 2.99 2.96 3ka0A1 LYS 307 HE3 0.07 0.01 -0.04 -0.04 2.99 2.98 3ka0A1 THR 308 H 0.12 0.03 0.17 -0.55 8.28 8.06 3ka0A1 THR 308 HA 0.10 0.15 0.41 -0.75 4.39 4.30 3ka0A1 THR 308 HB 0.11 -0.07 0.15 -0.04 4.32 4.47 3ka0A1 THR 308 HG23 0.04 -0.05 -0.10 -0.04 1.22 1.08 3ka0A1 GLU 309 H 0.07 0.01 -0.13 -0.55 8.60 8.00 3ka0A1 GLU 309 HA 0.04 0.17 0.67 -0.75 4.29 4.42 3ka0A1 GLU 309 HB2 0.04 0.04 0.05 -0.04 2.09 2.17 3ka0A1 GLU 309 HB3 0.05 -0.02 0.11 -0.04 1.99 2.09 3ka0A1 GLU 309 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 3ka0A1 GLU 309 HG3 0.04 -0.20 -0.20 -0.04 2.34 1.94 3ka0A1 PRO 310 HA 0.01 0.19 0.31 -0.51 4.44 4.44 3ka0A1 PRO 310 HB2 0.09 -0.06 0.07 -0.04 2.28 2.33 3ka0A1 PRO 310 HB3 -0.11 0.05 0.08 -0.04 2.02 2.00 3ka0A1 PRO 310 HG2 0.26 -0.02 0.11 -0.04 2.03 2.33 3ka0A1 PRO 310 HG3 0.03 0.14 0.09 -0.04 2.03 2.26 3ka0A1 PRO 310 HD2 0.07 -0.03 0.22 -0.04 3.68 3.90 3ka0A1 PRO 310 HD3 0.04 0.44 0.36 -0.04 3.65 4.45 3ka0A1 THR 311 H 0.05 0.08 -0.15 -0.55 8.28 7.71 3ka0A1 THR 311 HA 0.04 0.10 0.25 -0.75 4.39 4.03 3ka0A1 THR 311 HB 0.03 0.02 0.07 -0.04 4.32 4.40 3ka0A1 THR 311 HG23 0.05 -0.01 0.01 -0.04 1.22 1.23 3ka0A1 GLN 312 H 0.05 0.28 -0.71 -0.55 8.47 7.54 3ka0A1 GLN 312 HA 0.05 0.05 0.70 -0.75 4.36 4.40 3ka0A1 GLN 312 HB2 0.06 0.22 0.07 -0.04 2.15 2.46 3ka0A1 GLN 312 HB3 0.06 -0.03 -0.01 -0.04 2.02 2.00 3ka0A1 GLN 312 HG2 0.04 -0.00 -0.00 -0.04 2.40 2.39 3ka0A1 GLN 312 HG3 0.04 -0.09 -0.06 -0.04 2.39 2.24 3ka0A1 GLN 312 HE21 0.04 -0.01 0.00 -0.04 6.97 6.96 3ka0A1 GLN 312 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 3ka0A1 ARG 313 H 0.06 0.37 -0.04 -0.55 8.46 8.29 3ka0A1 ARG 313 HA 0.08 0.23 0.43 -0.75 4.34 4.33 3ka0A1 ARG 313 HB2 0.06 -0.07 0.02 -0.04 1.90 1.87 3ka0A1 ARG 313 HB3 0.08 -0.04 0.14 -0.04 1.80 1.93 3ka0A1 ARG 313 HG2 0.10 -0.02 -0.01 -0.04 1.67 1.69 3ka0A1 ARG 313 HG3 0.05 0.03 0.15 -0.04 1.67 1.86 3ka0A1 ARG 313 HD2 0.09 -0.09 0.07 -0.04 3.22 3.25 3ka0A1 ARG 313 HD3 0.16 0.38 0.09 -0.04 3.22 3.82 3ka0A1 MET 314 H 0.09 0.09 0.00 -0.55 8.47 8.10 3ka0A1 MET 314 HA 0.08 0.12 0.56 -0.75 4.52 4.52 3ka0A1 MET 314 HB2 0.12 -0.15 0.08 -0.04 2.15 2.16 3ka0A1 MET 314 HB3 0.11 0.03 0.05 -0.04 2.03 2.18 3ka0A1 MET 314 HG2 0.14 0.02 -0.05 -0.04 2.63 2.70 3ka0A1 MET 314 HG3 0.19 0.06 -0.22 -0.04 2.56 2.54 3ka0A1 MET 314 HE3 0.16 -0.01 -0.04 -0.04 2.10 2.17 3ka0A1 THR 315 H 0.09 0.01 0.14 -0.55 8.28 7.98 3ka0A1 THR 315 HA 0.09 0.27 0.64 -0.75 4.39 4.64 3ka0A1 THR 315 HB 0.09 -0.04 0.15 -0.04 4.32 4.49 3ka0A1 THR 315 HG23 0.06 0.07 -0.01 -0.04 1.22 1.30 3ka0A1 ILE 316 H 0.15 0.21 0.10 -0.55 8.25 8.16 3ka0A1 ILE 316 HA 0.09 0.14 0.46 -0.75 4.18 4.11 3ka0A1 ILE 316 HB -0.06 0.04 0.04 -0.04 1.89 1.87 3ka0A1 ILE 316 HG12 -0.11 0.01 -0.16 -0.04 1.49 1.19 3ka0A1 ILE 316 HG13 0.07 -0.01 -0.04 -0.04 1.21 1.19 3ka0A1 ILE 316 HG23 0.08 0.02 -0.05 -0.04 0.93 0.94 3ka0A1 ILE 316 HD13 -0.10 0.01 0.03 -0.04 0.88 0.78 3ka0A1 THR 317 H 0.10 0.10 -0.14 -0.55 8.28 7.79 3ka0A1 THR 317 HA 0.09 0.13 0.33 -0.75 4.39 4.18 3ka0A1 THR 317 HB 0.07 -0.04 0.03 -0.04 4.32 4.35 3ka0A1 THR 317 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 3ka0A1 GLU 318 H 0.11 0.04 -0.30 -0.55 8.60 7.90 3ka0A1 GLU 318 HA 0.08 0.10 0.32 -0.75 4.29 4.04 3ka0A1 GLU 318 HB2 0.12 0.03 0.05 -0.04 2.09 2.25 3ka0A1 GLU 318 HB3 0.10 0.05 0.02 -0.04 1.99 2.11 3ka0A1 GLU 318 HG2 0.06 0.05 -0.02 -0.04 2.34 2.39 3ka0A1 GLU 318 HG3 0.08 -0.12 0.04 -0.04 2.34 2.30 3ka0A1 PHE 319 H 0.26 0.45 -0.28 -0.55 8.34 8.22 3ka0A1 PHE 319 HA 0.10 0.00 0.43 -0.75 4.62 4.40 3ka0A1 PHE 319 HB2 0.05 0.05 0.01 -0.04 3.15 3.22 3ka0A1 PHE 319 HB3 0.04 0.11 0.16 -0.04 3.06 3.32 3ka0A1 PHE 319 HD2 0.02 0.02 -0.10 -0.04 7.28 7.19 3ka0A1 PHE 319 HE2 0.02 0.03 -0.12 -0.04 7.38 7.28 3ka0A1 PHE 319 HZ 0.09 -0.02 -0.13 -0.04 7.32 7.23 3ka0A1 MET 320 H 0.22 0.66 -0.14 -0.55 8.47 8.66 3ka0A1 MET 320 HA -0.01 0.02 0.22 -0.75 4.52 3.99 3ka0A1 MET 320 HB2 0.15 0.20 0.11 -0.04 2.15 2.57 3ka0A1 MET 320 HB3 0.07 0.00 -0.05 -0.04 2.03 2.02 3ka0A1 MET 320 HG2 0.08 -0.04 -0.06 -0.04 2.63 2.57 3ka0A1 MET 320 HG3 0.04 0.00 0.01 -0.04 2.56 2.58 3ka0A1 MET 320 HE3 0.41 -0.03 -0.04 -0.04 2.10 2.41 3ka0A1 ASN 321 H 0.06 0.26 -0.61 -0.55 8.53 7.70 3ka0A1 ASN 321 HA 0.01 0.12 0.77 -0.75 4.76 4.91 3ka0A1 ASN 321 HB2 0.04 0.06 0.05 -0.04 2.88 2.99 3ka0A1 ASN 321 HB3 0.01 -0.09 0.08 -0.04 2.79 2.75 3ka0A1 ASN 321 HD21 0.04 -0.09 -0.07 -0.04 7.03 6.87 3ka0A1 ASN 321 HD22 0.05 0.43 -0.05 -0.04 7.74 8.14 3ka0A1 HIS 322 H 0.05 0.51 -0.23 -0.55 8.41 8.19 3ka0A1 HIS 322 HA 0.00 0.10 0.57 -0.75 4.63 4.54 3ka0A1 HIS 322 HB2 -0.05 0.17 0.19 -0.04 3.26 3.54 3ka0A1 HIS 322 HB3 -0.11 -0.06 0.13 -0.04 3.20 3.12 3ka0A1 HIS 322 HD2 0.02 0.05 -0.00 -0.04 6.97 6.99 3ka0A1 HIS 322 HE1 0.06 -0.07 -0.08 -0.04 7.75 7.62 3ka0A1 PRO 323 HA 0.01 0.06 0.33 -0.51 4.44 4.34 3ka0A1 PRO 323 HB2 0.07 -0.04 0.06 -0.04 2.28 2.33 3ka0A1 PRO 323 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 3ka0A1 PRO 323 HG2 -0.15 0.01 0.09 -0.04 2.03 1.95 3ka0A1 PRO 323 HG3 -0.08 0.09 0.11 -0.04 2.03 2.11 3ka0A1 PRO 323 HD2 -0.99 0.04 0.21 -0.04 3.68 2.90 3ka0A1 PRO 323 HD3 -0.27 0.27 0.29 -0.04 3.65 3.90 3ka0A1 TRP 324 H 0.79 0.09 -0.27 -0.55 7.97 8.04 3ka0A1 TRP 324 HA 0.01 0.06 0.22 -0.75 4.62 4.16 3ka0A1 TRP 324 HB2 0.07 -0.08 -0.01 -0.04 3.23 3.17 3ka0A1 TRP 324 HB3 -0.18 0.05 -0.09 -0.04 3.23 2.97 3ka0A1 TRP 324 HD1 -0.01 -0.05 0.00 -0.04 7.22 7.12 3ka0A1 TRP 324 HE1 -0.04 -0.02 0.00 -0.04 10.20 10.09 3ka0A1 TRP 324 HE3 -0.20 0.03 -0.24 -0.04 7.59 7.13 3ka0A1 TRP 324 HZ2 -0.06 0.03 -0.02 -0.04 7.44 7.35 3ka0A1 TRP 324 HZ3 -0.02 0.02 -0.09 -0.04 7.13 6.99 3ka0A1 TRP 324 HH2 -0.03 0.04 -0.25 -0.04 7.19 6.91 3ka0A1 ILE 325 H 0.13 0.27 -0.44 -0.55 8.25 7.66 3ka0A1 ILE 325 HA -0.25 0.10 0.58 -0.75 4.18 3.85 3ka0A1 ILE 325 HB -0.19 0.16 0.05 -0.04 1.89 1.87 3ka0A1 ILE 325 HG12 -0.18 -0.15 -0.12 -0.04 1.49 0.99 3ka0A1 ILE 325 HG13 -1.37 0.04 -0.12 -0.04 1.21 -0.28 3ka0A1 ILE 325 HG23 -0.17 -0.02 -0.20 -0.04 0.93 0.50 3ka0A1 ILE 325 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.65 3ka0A1 MET 326 H -0.01 0.68 -0.08 -0.55 8.47 8.51 3ka0A1 MET 326 HA -0.05 0.08 0.27 -0.75 4.52 4.07 3ka0A1 MET 326 HB2 -0.01 0.09 -0.11 -0.04 2.15 2.07 3ka0A1 MET 326 HB3 -0.01 -0.04 -0.23 -0.04 2.03 1.71 3ka0A1 MET 326 HG2 -0.02 -0.08 -0.15 -0.04 2.63 2.35 3ka0A1 MET 326 HG3 -0.02 -0.03 -0.30 -0.04 2.56 2.16 3ka0A1 MET 326 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 3ka0A1 GLN 327 H -0.05 0.50 -0.14 -0.55 8.47 8.23 3ka0A1 GLN 327 HA -0.07 0.16 0.85 -0.75 4.36 4.55 3ka0A1 GLN 327 HB2 -0.05 -0.09 0.04 -0.04 2.15 2.02 3ka0A1 GLN 327 HB3 -0.04 0.02 -0.00 -0.04 2.02 1.96 3ka0A1 GLN 327 HG2 -0.03 -0.01 -0.13 -0.04 2.40 2.19 3ka0A1 GLN 327 HG3 -0.02 0.12 0.07 -0.04 2.39 2.52 3ka0A1 GLN 327 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3ka0A1 GLN 327 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.61 3ka0A1 SER 328 H -0.12 0.35 -0.22 -0.55 8.46 7.93 3ka0A1 SER 328 HA -0.32 0.16 0.29 -0.75 4.49 3.87 3ka0A1 SER 328 HB2 -0.14 -0.02 -0.01 -0.04 3.95 3.74 3ka0A1 SER 328 HB3 -0.21 -0.06 0.08 -0.04 3.93 3.70 3ka0A1 THR 329 H -0.10 0.11 -1.10 -0.55 8.28 6.64 3ka0A1 THR 329 HA -0.09 0.16 0.71 -0.75 4.39 4.41 3ka0A1 THR 329 HB -0.06 0.00 0.11 -0.04 4.32 4.34 3ka0A1 THR 329 HG23 -0.05 0.00 0.03 -0.04 1.22 1.17 3ka0A1 LYS 330 H -0.10 -0.70 0.08 -0.55 8.42 7.15 3ka0A1 LYS 330 HA -0.04 0.05 0.34 -0.75 4.32 3.92 3ka0A1 LYS 330 HB2 -0.05 -0.03 -0.32 -0.04 1.87 1.43 3ka0A1 LYS 330 HB3 -0.03 0.00 -0.00 -0.04 1.79 1.72 3ka0A1 LYS 330 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.40 3ka0A1 LYS 330 HG3 -0.02 -0.04 0.14 -0.04 1.46 1.49 3ka0A1 LYS 330 HD2 -0.03 0.42 0.18 -0.04 1.69 2.21 3ka0A1 LYS 330 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.53 3ka0A1 LYS 330 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.91 3ka0A1 LYS 330 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 3ka0A1 VAL 331 H -0.11 -0.45 0.04 -0.55 8.24 7.18 3ka0A1 VAL 331 HA -0.03 0.16 0.78 -0.75 4.13 4.29 3ka0A1 VAL 331 HB -0.26 0.02 0.05 -0.04 2.12 1.89 3ka0A1 VAL 331 HG13 -0.18 0.00 -0.19 -0.04 0.97 0.56 3ka0A1 VAL 331 HG23 -0.36 0.09 -0.01 -0.04 0.95 0.63 3ka0A1 PRO 332 HA -0.01 0.03 0.37 -0.51 4.44 4.32 3ka0A1 PRO 332 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 3ka0A1 PRO 332 HB3 0.01 0.07 0.14 -0.04 2.02 2.20 3ka0A1 PRO 332 HG2 0.08 0.01 0.17 -0.04 2.03 2.24 3ka0A1 PRO 332 HG3 0.06 0.05 0.14 -0.04 2.03 2.23 3ka0A1 PRO 332 HD2 0.07 0.09 0.29 -0.04 3.68 4.08 3ka0A1 PRO 332 HD3 0.03 0.24 0.24 -0.04 3.65 4.12 3ka0A1 GLN 333 H -0.03 0.16 0.16 -0.55 8.47 8.22 3ka0A1 GLN 333 HA -0.04 0.01 0.48 -0.75 4.36 4.05 3ka0A1 GLN 333 HB2 -0.03 -0.01 0.12 -0.04 2.15 2.19 3ka0A1 GLN 333 HB3 -0.04 0.03 0.22 -0.04 2.02 2.19 3ka0A1 GLN 333 HG2 -0.04 0.05 0.07 -0.04 2.40 2.44 3ka0A1 GLN 333 HG3 -0.03 0.00 0.06 -0.04 2.39 2.38 3ka0A1 GLN 333 HE21 -0.05 0.02 0.02 -0.04 6.97 6.92 3ka0A1 GLN 333 HE22 -0.05 -0.07 0.05 -0.04 7.69 7.59 3ka0A1 THR 334 H -0.01 0.18 -0.92 -0.55 8.28 6.98 3ka0A1 THR 334 HA -0.03 0.07 0.32 -0.75 4.39 3.99 3ka0A1 THR 334 HB -0.02 -0.03 0.11 -0.04 4.32 4.34 3ka0A1 THR 334 HG23 0.01 -0.04 0.08 -0.04 1.22 1.23 3ka0A1 PRO 335 HA -0.09 0.19 0.63 -0.51 4.44 4.66 3ka0A1 PRO 335 HB2 -0.14 0.02 -0.00 -0.04 2.28 2.11 3ka0A1 PRO 335 HB3 -0.08 0.03 0.17 -0.04 2.02 2.10 3ka0A1 PRO 335 HG2 -0.10 0.00 0.09 -0.04 2.03 1.98 3ka0A1 PRO 335 HG3 -0.07 0.01 0.11 -0.04 2.03 2.04 3ka0A1 PRO 335 HD2 -0.05 0.03 0.25 -0.04 3.68 3.86 3ka0A1 PRO 335 HD3 -0.05 0.17 0.24 -0.04 3.65 3.96 3ka0A1 LEU 336 H -0.13 0.29 0.27 -0.55 8.37 8.25 3ka0A1 LEU 336 HA -0.22 0.21 0.94 -0.75 4.35 4.53 3ka0A1 LEU 336 HB2 -0.10 -0.01 0.09 -0.04 1.64 1.58 3ka0A1 LEU 336 HB3 -0.16 0.06 0.05 -0.04 1.64 1.55 3ka0A1 LEU 336 HG -0.08 0.01 -0.22 -0.04 1.64 1.31 3ka0A1 LEU 336 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.69 3ka0A1 LEU 336 HD23 -0.15 0.06 -0.06 -0.04 0.89 0.70 3ka0A1 HIS 337 H -0.10 0.32 0.20 -0.55 8.41 8.28 3ka0A1 HIS 337 HA -0.05 0.07 0.50 -0.75 4.63 4.39 3ka0A1 HIS 337 HB2 -0.08 0.12 0.16 -0.04 3.26 3.43 3ka0A1 HIS 337 HB3 -0.01 -0.05 0.18 -0.04 3.20 3.27 3ka0A1 HIS 337 HD2 -0.12 0.21 0.16 -0.04 6.97 7.17 3ka0A1 HIS 337 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 3ka0A1 THR 338 H -0.07 0.11 -0.64 -0.55 8.28 7.14 3ka0A1 THR 338 HA -0.02 0.15 -0.28 -0.75 4.39 3.49 3ka0A1 THR 338 HB -0.04 -0.04 0.02 -0.04 4.32 4.21 3ka0A1 THR 338 HG23 0.03 -0.00 -0.17 -0.04 1.22 1.04 3ka0A1 SER 339 H -0.03 0.19 -0.15 -0.55 8.46 7.92 3ka0A1 SER 339 HA -0.03 0.10 0.20 -0.75 4.49 4.01 3ka0A1 SER 339 HB2 -0.04 0.01 0.13 -0.04 3.95 4.02 3ka0A1 SER 339 HB3 -0.03 -0.05 -0.02 -0.04 3.93 3.79 3ka0A1 ARG 340 H 0.00 0.16 -0.17 -0.55 8.46 7.89 3ka0A1 ARG 340 HA 0.01 0.08 0.55 -0.75 4.34 4.22 3ka0A1 ARG 340 HB2 0.02 -0.01 0.10 -0.04 1.90 1.97 3ka0A1 ARG 340 HB3 0.06 0.10 0.14 -0.04 1.80 2.05 3ka0A1 ARG 340 HG2 0.03 -0.03 -0.16 -0.04 1.67 1.47 3ka0A1 ARG 340 HG3 0.02 -0.00 0.05 -0.04 1.67 1.70 3ka0A1 ARG 340 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.19 3ka0A1 ARG 340 HD3 0.05 -0.00 0.01 -0.04 3.22 3.24 3ka0A1 VAL 341 H 0.05 0.61 -0.02 -0.55 8.24 8.33 3ka0A1 VAL 341 HA 0.06 -0.06 0.43 -0.75 4.13 3.80 3ka0A1 VAL 341 HB 0.09 0.20 0.16 -0.04 2.12 2.53 3ka0A1 VAL 341 HG13 0.22 0.02 -0.17 -0.04 0.97 0.99 3ka0A1 VAL 341 HG23 0.11 -0.01 0.06 -0.04 0.95 1.07 3ka0A1 LEU 342 H 0.01 0.71 -0.07 -0.55 8.37 8.47 3ka0A1 LEU 342 HA -0.02 0.05 0.32 -0.75 4.35 3.95 3ka0A1 LEU 342 HB2 -0.04 0.30 0.09 -0.04 1.64 1.95 3ka0A1 LEU 342 HB3 -0.10 0.04 -0.09 -0.04 1.64 1.45 3ka0A1 LEU 342 HG -0.42 -0.06 -0.02 -0.04 1.64 1.10 3ka0A1 LEU 342 HD13 -0.21 -0.04 -0.02 -0.04 0.93 0.62 3ka0A1 LEU 342 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.74 3ka0A1 LYS 343 H -0.00 0.21 -0.81 -0.55 8.42 7.26 3ka0A1 LYS 343 HA -0.03 0.07 0.68 -0.75 4.32 4.30 3ka0A1 LYS 343 HB2 -0.02 0.14 0.11 -0.04 1.87 2.06 3ka0A1 LYS 343 HB3 -0.00 0.07 0.23 -0.04 1.79 2.05 3ka0A1 LYS 343 HG2 -0.00 -0.06 -0.06 -0.04 1.46 1.30 3ka0A1 LYS 343 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 3ka0A1 LYS 343 HD2 -0.02 0.09 -0.05 -0.04 1.69 1.66 3ka0A1 LYS 343 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 3ka0A1 LYS 343 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 3ka0A1 LYS 343 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 3ka0A1 GLU 344 H 0.02 0.58 0.20 -0.55 8.60 8.86 3ka0A1 GLU 344 HA 0.03 0.03 0.56 -0.75 4.29 4.14 3ka0A1 GLU 344 HB2 0.04 0.04 0.22 -0.04 2.09 2.35 3ka0A1 GLU 344 HB3 0.04 -0.03 0.02 -0.04 1.99 1.98 3ka0A1 GLU 344 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 3ka0A1 GLU 344 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 3ka0A1 ASP 345 H 0.05 0.65 0.02 -0.55 8.40 8.58 3ka0A1 ASP 345 HA 0.08 0.04 0.42 -0.75 4.63 4.42 3ka0A1 ASP 345 HB2 0.09 -0.05 0.12 -0.04 2.71 2.82 3ka0A1 ASP 345 HB3 0.11 0.15 0.04 -0.04 2.70 2.96 3ka0A1 LYS 346 H 0.05 0.30 -0.86 -0.55 8.42 7.36 3ka0A1 LYS 346 HA 0.15 -0.11 0.69 -0.75 4.32 4.30 3ka0A1 LYS 346 HB2 0.05 -0.19 0.17 -0.04 1.87 1.86 3ka0A1 LYS 346 HB3 -0.00 0.34 0.22 -0.04 1.79 2.31 3ka0A1 LYS 346 HG2 0.03 0.32 0.09 -0.04 1.46 1.86 3ka0A1 LYS 346 HG3 0.05 -0.14 -0.22 -0.04 1.46 1.11 3ka0A1 LYS 346 HD2 0.02 -0.12 0.03 -0.04 1.69 1.58 3ka0A1 LYS 346 HD3 -0.01 0.06 0.12 -0.04 1.68 1.81 3ka0A1 LYS 346 HE2 0.01 -0.05 0.05 -0.04 2.99 2.95 3ka0A1 LYS 346 HE3 0.01 0.21 0.09 -0.04 2.99 3.26 3ka0A1 GLU 347 H 0.17 0.06 0.15 -0.55 8.60 8.43 3ka0A1 GLU 347 HA 0.10 0.00 0.42 -0.75 4.29 4.05 3ka0A1 GLU 347 HB2 0.07 0.12 0.20 -0.04 2.09 2.44 3ka0A1 GLU 347 HB3 0.07 0.11 0.22 -0.04 1.99 2.35 3ka0A1 GLU 347 HG2 0.05 0.02 0.03 -0.04 2.34 2.40 3ka0A1 GLU 347 HG3 0.06 -0.08 0.07 -0.04 2.34 2.35 3ka0A1 ARG 348 H 0.14 0.54 -0.49 -0.55 8.46 8.09 3ka0A1 ARG 348 HA 0.09 0.08 0.72 -0.75 4.34 4.48 3ka0A1 ARG 348 HB2 0.13 0.02 0.09 -0.04 1.90 2.10 3ka0A1 ARG 348 HB3 0.18 0.37 0.14 -0.04 1.80 2.45 3ka0A1 ARG 348 HG2 0.15 -0.08 -0.07 -0.04 1.67 1.64 3ka0A1 ARG 348 HG3 0.12 -0.07 0.09 -0.04 1.67 1.77 3ka0A1 ARG 348 HD2 0.25 0.09 0.01 -0.04 3.22 3.53 3ka0A1 ARG 348 HD3 0.33 -0.02 -0.01 -0.04 3.22 3.48 3ka0A1 TRP 349 H 0.31 0.06 -0.04 -0.55 7.97 7.76 3ka0A1 TRP 349 HA 0.01 0.10 0.28 -0.75 4.62 4.26 3ka0A1 TRP 349 HB2 0.02 0.16 0.15 -0.04 3.23 3.53 3ka0A1 TRP 349 HB3 0.03 -0.06 0.11 -0.04 3.23 3.26 3ka0A1 TRP 349 HD1 0.04 0.01 -0.12 -0.04 7.22 7.11 3ka0A1 TRP 349 HE1 0.06 -0.02 -0.07 -0.04 10.20 10.13 3ka0A1 TRP 349 HE3 -0.05 0.06 -0.02 -0.04 7.59 7.53 3ka0A1 TRP 349 HZ2 0.01 -0.08 -0.04 -0.04 7.44 7.29 3ka0A1 TRP 349 HZ3 -0.33 0.06 -0.11 -0.04 7.13 6.71 3ka0A1 TRP 349 HH2 -1.27 0.02 -0.07 -0.04 7.19 5.83 3ka0A1 GLU 350 H 0.15 0.14 -0.26 -0.55 8.60 8.08 3ka0A1 GLU 350 HA -0.08 0.06 0.48 -0.75 4.29 3.99 3ka0A1 GLU 350 HB2 0.04 0.11 0.03 -0.04 2.09 2.23 3ka0A1 GLU 350 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 3ka0A1 GLU 350 HG2 0.14 -0.09 0.05 -0.04 2.34 2.40 3ka0A1 GLU 350 HG3 0.08 0.05 0.04 -0.04 2.34 2.47 3ka0A1 ASP 351 H 0.00 0.30 -0.34 -0.55 8.40 7.81 3ka0A1 ASP 351 HA -0.04 0.06 0.55 -0.75 4.63 4.46 3ka0A1 ASP 351 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 3ka0A1 ASP 351 HB3 0.00 -0.04 0.09 -0.04 2.70 2.72 3ka0A1 VAL 352 H -0.16 0.42 -0.07 -0.55 8.24 7.87 3ka0A1 VAL 352 HA -0.10 0.08 0.62 -0.75 4.13 3.97 3ka0A1 VAL 352 HB -0.20 -0.01 0.04 -0.04 2.12 1.91 3ka0A1 VAL 352 HG13 0.04 0.04 -0.02 -0.04 0.97 0.99 3ka0A1 VAL 352 HG23 -0.60 0.01 0.02 -0.04 0.95 0.35 3ka0A1 LYS 353 H -0.60 0.61 0.02 -0.55 8.42 7.89 3ka0A1 LYS 353 HA -0.36 -0.00 0.48 -0.75 4.32 3.68 3ka0A1 LYS 353 HB2 -0.29 0.13 0.13 -0.04 1.87 1.79 3ka0A1 LYS 353 HB3 -0.18 -0.03 -0.00 -0.04 1.79 1.54 3ka0A1 LYS 353 HG2 -0.71 -0.07 0.05 -0.04 1.46 0.69 3ka0A1 LYS 353 HG3 -1.16 0.18 0.03 -0.04 1.46 0.47 3ka0A1 LYS 353 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.60 3ka0A1 LYS 353 HD3 0.06 -0.08 -0.02 -0.04 1.68 1.59 3ka0A1 LYS 353 HE2 0.24 -0.00 -0.04 -0.04 2.99 3.14 3ka0A1 LYS 353 HE3 0.26 -0.01 -0.09 -0.04 2.99 3.10 3ka0A1 GLU 354 H -0.14 0.23 -0.62 -0.55 8.60 7.52 3ka0A1 GLU 354 HA -0.05 0.04 0.36 -0.75 4.29 3.88 3ka0A1 GLU 354 HB2 -0.04 0.06 0.10 -0.04 2.09 2.16 3ka0A1 GLU 354 HB3 -0.05 0.11 0.20 -0.04 1.99 2.21 3ka0A1 GLU 354 HG2 -0.03 -0.01 -0.21 -0.04 2.34 2.05 3ka0A1 GLU 354 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 3ka0A1 GLU 355 H -0.06 0.61 0.06 -0.55 8.60 8.66 3ka0A1 GLU 355 HA -0.03 0.00 0.50 -0.75 4.29 4.02 3ka0A1 GLU 355 HB2 -0.02 0.06 0.19 -0.04 2.09 2.28 3ka0A1 GLU 355 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 3ka0A1 GLU 355 HG2 -0.02 0.26 0.18 -0.04 2.34 2.71 3ka0A1 GLU 355 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3ka0A1 MET 356 H -0.06 0.67 -0.11 -0.55 8.47 8.41 3ka0A1 MET 356 HA 0.10 0.01 0.30 -0.75 4.52 4.17 3ka0A1 MET 356 HB2 -0.04 0.05 0.09 -0.04 2.15 2.20 3ka0A1 MET 356 HB3 -0.05 0.04 0.03 -0.04 2.03 2.01 3ka0A1 MET 356 HG2 0.12 -0.01 -0.07 -0.04 2.63 2.63 3ka0A1 MET 356 HG3 0.17 -0.00 0.05 -0.04 2.56 2.73 3ka0A1 MET 356 HE3 -0.06 0.05 0.04 -0.04 2.10 2.09 3ka0A1 THR 357 H -0.03 0.40 -0.37 -0.55 8.28 7.72 3ka0A1 THR 357 HA -0.00 0.03 0.49 -0.75 4.39 4.16 3ka0A1 THR 357 HB -0.02 0.14 0.18 -0.04 4.32 4.57 3ka0A1 THR 357 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 3ka0A1 SER 358 H -0.03 0.45 -0.21 -0.55 8.46 8.13 3ka0A1 SER 358 HA -0.07 0.08 0.63 -0.75 4.49 4.39 3ka0A1 SER 358 HB2 -0.05 -0.04 0.07 -0.04 3.95 3.88 3ka0A1 SER 358 HB3 -0.04 0.04 0.07 -0.04 3.93 3.97 3ka0A1 ALA 359 H -0.03 0.62 0.04 -0.55 8.40 8.49 3ka0A1 ALA 359 HA -0.15 0.02 0.53 -0.75 4.34 3.99 3ka0A1 ALA 359 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3ka0A1 LEU 360 H -0.02 0.55 -0.18 -0.55 8.37 8.17 3ka0A1 LEU 360 HA -0.18 0.01 0.29 -0.75 4.35 3.71 3ka0A1 LEU 360 HB2 -0.05 0.11 0.12 -0.04 1.64 1.77 3ka0A1 LEU 360 HB3 -0.08 0.09 0.01 -0.04 1.64 1.62 3ka0A1 LEU 360 HG 0.17 0.13 0.07 -0.04 1.64 1.96 3ka0A1 LEU 360 HD13 0.08 -0.01 -0.21 -0.04 0.93 0.75 3ka0A1 LEU 360 HD23 0.17 -0.02 -0.09 -0.04 0.89 0.92 3ka0A1 ALA 361 H -0.13 0.38 -0.22 -0.55 8.40 7.89 3ka0A1 ALA 361 HA -0.25 0.01 0.38 -0.75 4.34 3.72 3ka0A1 ALA 361 HB3 -0.13 0.01 0.14 -0.04 1.41 1.39 3ka0A1 THR 362 H -0.14 0.52 -0.41 -0.55 8.28 7.70 3ka0A1 THR 362 HA -0.10 -0.03 0.46 -0.75 4.39 3.96 3ka0A1 THR 362 HB -0.16 0.21 0.26 -0.04 4.32 4.59 3ka0A1 THR 362 HG23 -0.12 -0.04 -0.05 -0.04 1.22 0.97 3ka0A1 MET 363 H -0.19 0.41 -0.14 -0.55 8.47 8.00 3ka0A1 MET 363 HA -0.06 0.10 0.55 -0.75 4.52 4.35 3ka0A1 MET 363 HB2 -0.19 -0.05 0.01 -0.04 2.15 1.87 3ka0A1 MET 363 HB3 -0.25 -0.02 0.06 -0.04 2.03 1.77 3ka0A1 MET 363 HG2 -0.38 0.26 -0.00 -0.04 2.63 2.46 3ka0A1 MET 363 HG3 -0.29 0.03 0.05 -0.04 2.56 2.31 3ka0A1 MET 363 HE3 -0.32 0.00 0.03 -0.04 2.10 1.77 3ka0A1 ARG 364 H -0.11 0.37 -0.33 -0.55 8.46 7.84 3ka0A1 ARG 364 HA 0.03 0.01 0.32 -0.75 4.34 3.94 3ka0A1 ARG 364 HB2 -0.16 0.17 0.10 -0.04 1.90 1.97 3ka0A1 ARG 364 HB3 -0.09 -0.04 0.06 -0.04 1.80 1.69 3ka0A1 ARG 364 HG2 -0.07 -0.05 0.02 -0.04 1.67 1.53 3ka0A1 ARG 364 HG3 -0.03 -0.06 0.02 -0.04 1.67 1.56 3ka0A1 ARG 364 HD2 -0.14 -0.00 -0.01 -0.04 3.22 3.03 3ka0A1 ARG 364 HD3 -0.17 0.11 0.01 -0.04 3.22 3.12