============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 1 1.040 12.886 8.831 -4.324 -99.200 -91.000 TRP6 1 1.020 11.364 8.680 -6.123 -99.200 -91.000 PHE 19 1.000 2.284 -9.457 4.549 -99.200 -91.000 TRP 23 1.040 -6.684 3.774 2.558 -99.200 -91.000 TRP6 23 1.020 -8.714 4.720 3.298 -99.200 -91.000 TYR 26 0.840 -8.166 13.726 -5.503 -99.200 -91.000 TYR 27 0.840 2.199 15.021 -3.553 -99.200 -91.000 HIS 30 0.900 -4.991 21.522 -7.561 -99.200 -91.000 PHE 48 1.000 4.378 -0.683 3.212 -99.200 -91.000 HIS 60 0.900 9.200 0.304 -19.622 -99.200 -91.000 TYR 67 0.840 2.934 9.631 -8.564 -99.200 -91.000 TYR 76 0.840 0.016 6.634 4.945 -99.200 -91.000 TYR 81 0.840 -6.563 5.661 -8.665 -99.200 -91.000 PHE 90 1.000 -11.162 -3.416 -17.132 -99.200 -91.000 PHE 117 1.000 12.722 -1.224 -17.184 -99.200 -91.000 TYR 123 0.840 16.063 -5.237 -9.927 -99.200 -91.000 HIS 125 0.900 6.197 -9.149 -9.936 -99.200 -91.000 PHE 146 1.000 7.236 -3.543 -9.318 -99.200 -91.000 PHE 164 1.000 7.733 -17.954 -3.219 -99.200 -91.000 TRP 168 1.040 -0.993 -17.358 -11.038 -99.200 -91.000 TRP6 168 1.020 -2.701 -17.758 -9.455 -99.200 -91.000 TYR 176 0.840 14.383 -29.186 -7.984 -99.200 -91.000 PHE 179 1.000 11.027 -18.581 -6.754 -99.200 -91.000 TRP 186 1.040 5.065 -22.488 -14.667 -99.200 -91.000 TRP6 186 1.020 5.466 -24.608 -15.613 -99.200 -91.000 PHE 188 1.000 3.143 -13.088 -20.309 -99.200 -91.000 HIS 198 0.900 -13.134 -11.945 -20.432 -99.200 -91.000 TYR 203 0.840 -2.665 -25.711 -13.207 -99.200 -91.000 TYR 219 0.840 -1.401 -35.792 -17.641 -99.200 -91.000 TYR 232 0.840 -3.074 -25.440 -24.436 -99.200 -91.000 TRP 239 1.040 2.742 -23.003 -18.625 -99.200 -91.000 TRP6 239 1.020 0.527 -23.365 -19.358 -99.200 -91.000 PHE 249 1.000 8.765 -12.417 -18.938 -99.200 -91.000 TYR 251 0.840 9.531 -16.168 -29.555 -99.200 -91.000 PHE 259 1.000 0.060 -15.513 -31.275 -99.200 -91.000 PHE 260 1.000 -2.165 -5.852 -30.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxzA1 TRP 238 HA 0.01 0.10 0.21 -0.75 4.62 4.18 3kxzA1 TRP 238 HB2 0.01 -0.06 -0.00 -0.04 3.23 3.14 3kxzA1 TRP 238 HB3 0.02 -0.10 -0.10 -0.04 3.23 3.01 3kxzA1 TRP 238 HD1 0.00 -0.03 -0.02 -0.04 7.22 7.13 3kxzA1 TRP 238 HE1 -0.00 0.02 -0.03 -0.04 10.20 10.15 3kxzA1 TRP 238 HE3 0.01 0.04 -0.23 -0.04 7.59 7.37 3kxzA1 TRP 238 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.41 3kxzA1 TRP 238 HZ3 0.02 0.17 -0.24 -0.04 7.13 7.04 3kxzA1 TRP 238 HH2 -0.00 0.03 -0.04 -0.04 7.19 7.14 3kxzA1 GLU 239 H 0.18 0.14 0.12 -0.55 8.60 8.49 3kxzA1 GLU 239 HA 0.15 0.19 0.79 -0.75 4.29 4.67 3kxzA1 GLU 239 HB2 0.11 -0.07 0.10 -0.04 2.09 2.19 3kxzA1 GLU 239 HB3 0.09 0.01 0.16 -0.04 1.99 2.20 3kxzA1 GLU 239 HG2 0.06 -0.04 -0.05 -0.04 2.34 2.26 3kxzA1 GLU 239 HG3 0.07 0.03 -0.39 -0.04 2.34 2.01 3kxzA1 VAL 240 H 0.13 0.44 0.34 -0.55 8.24 8.60 3kxzA1 VAL 240 HA 0.10 0.18 0.72 -0.75 4.13 4.37 3kxzA1 VAL 240 HB 0.21 -0.02 0.09 -0.04 2.12 2.36 3kxzA1 VAL 240 HG13 0.15 0.04 -0.29 -0.04 0.97 0.83 3kxzA1 VAL 240 HG23 0.27 0.03 -0.23 -0.04 0.95 0.98 3kxzA1 PRO 241 HA 0.04 0.05 0.53 -0.51 4.44 4.56 3kxzA1 PRO 241 HB2 0.03 -0.07 0.03 -0.04 2.28 2.23 3kxzA1 PRO 241 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 3kxzA1 PRO 241 HG2 0.02 0.07 0.07 -0.04 2.03 2.15 3kxzA1 PRO 241 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 3kxzA1 PRO 241 HD2 0.08 0.12 0.20 -0.04 3.68 4.04 3kxzA1 PRO 241 HD3 0.06 0.21 0.16 -0.04 3.65 4.04 3kxzA1 ARG 242 H 0.03 0.17 0.21 -0.55 8.46 8.32 3kxzA1 ARG 242 HA 0.12 0.14 0.50 -0.75 4.34 4.35 3kxzA1 ARG 242 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 3kxzA1 ARG 242 HB3 0.01 -0.03 0.15 -0.04 1.80 1.88 3kxzA1 ARG 242 HG2 0.02 -0.01 -0.15 -0.04 1.67 1.50 3kxzA1 ARG 242 HG3 0.11 -0.01 0.09 -0.04 1.67 1.82 3kxzA1 ARG 242 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 3kxzA1 ARG 242 HD3 0.06 0.02 0.02 -0.04 3.22 3.28 3kxzA1 GLU 243 H 0.02 0.00 -0.30 -0.55 8.60 7.78 3kxzA1 GLU 243 HA 0.01 0.19 0.46 -0.75 4.29 4.20 3kxzA1 GLU 243 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.02 3kxzA1 GLU 243 HB3 -0.01 0.05 0.05 -0.04 1.99 2.03 3kxzA1 GLU 243 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 3kxzA1 GLU 243 HG3 -0.01 0.06 0.02 -0.04 2.34 2.38 3kxzA1 THR 244 H 0.03 0.32 -0.54 -0.55 8.28 7.54 3kxzA1 THR 244 HA -0.10 0.11 0.56 -0.75 4.39 4.19 3kxzA1 THR 244 HB -0.43 -0.16 0.15 -0.04 4.32 3.84 3kxzA1 THR 244 HG23 -0.04 -0.02 -0.00 -0.04 1.22 1.12 3kxzA1 LEU 245 H 0.04 0.34 -0.44 -0.55 8.37 7.76 3kxzA1 LEU 245 HA 0.07 0.40 1.05 -0.75 4.35 5.12 3kxzA1 LEU 245 HB2 0.07 0.08 -0.02 -0.04 1.64 1.73 3kxzA1 LEU 245 HB3 0.04 -0.06 -0.13 -0.04 1.64 1.45 3kxzA1 LEU 245 HG 0.20 -0.06 -0.26 -0.04 1.64 1.48 3kxzA1 LEU 245 HD13 0.17 -0.01 -0.14 -0.04 0.93 0.92 3kxzA1 LEU 245 HD23 0.27 0.00 -0.24 -0.04 0.89 0.88 3kxzA1 LYS 246 H 0.06 0.40 0.21 -0.55 8.42 8.53 3kxzA1 LYS 246 HA -0.02 0.15 0.76 -0.75 4.32 4.46 3kxzA1 LYS 246 HB2 0.00 0.06 -0.07 -0.04 1.87 1.83 3kxzA1 LYS 246 HB3 0.07 -0.06 0.12 -0.04 1.79 1.88 3kxzA1 LYS 246 HG2 0.05 0.04 -0.32 -0.04 1.46 1.18 3kxzA1 LYS 246 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.44 3kxzA1 LYS 246 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 3kxzA1 LYS 246 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 3kxzA1 LYS 246 HE2 0.03 0.02 -0.06 -0.04 2.99 2.93 3kxzA1 LYS 246 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 3kxzA1 LEU 247 H -0.13 0.17 0.04 -0.55 8.37 7.91 3kxzA1 LEU 247 HA -0.03 0.03 0.56 -0.75 4.35 4.16 3kxzA1 LEU 247 HB2 -0.56 0.02 0.03 -0.04 1.64 1.09 3kxzA1 LEU 247 HB3 -0.70 0.02 -0.08 -0.04 1.64 0.84 3kxzA1 LEU 247 HG -0.35 0.01 -0.04 -0.04 1.64 1.22 3kxzA1 LEU 247 HD13 -1.18 0.01 -0.08 -0.04 0.93 -0.36 3kxzA1 LEU 247 HD23 -0.32 -0.01 -0.21 -0.04 0.89 0.30 3kxzA1 VAL 248 H 0.23 0.46 0.37 -0.55 8.24 8.75 3kxzA1 VAL 248 HA 0.16 0.18 0.94 -0.75 4.13 4.66 3kxzA1 VAL 248 HB 0.09 0.05 0.17 -0.04 2.12 2.38 3kxzA1 VAL 248 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.92 3kxzA1 VAL 248 HG23 0.20 0.02 -0.12 -0.04 0.95 1.01 3kxzA1 GLU 249 H 0.18 0.46 0.38 -0.55 8.60 9.07 3kxzA1 GLU 249 HA 0.03 0.20 0.99 -0.75 4.29 4.76 3kxzA1 GLU 249 HB2 0.03 0.01 -0.01 -0.04 2.09 2.08 3kxzA1 GLU 249 HB3 -0.01 -0.08 0.12 -0.04 1.99 1.97 3kxzA1 GLU 249 HG2 -0.11 0.16 -0.05 -0.04 2.34 2.30 3kxzA1 GLU 249 HG3 -0.04 0.01 0.11 -0.04 2.34 2.38 3kxzA1 ARG 250 H -0.42 0.20 0.20 -0.55 8.46 7.89 3kxzA1 ARG 250 HA -1.28 0.15 1.06 -0.75 4.34 3.51 3kxzA1 ARG 250 HB2 -1.97 0.01 0.04 -0.04 1.90 -0.06 3kxzA1 ARG 250 HB3 -0.63 0.00 0.11 -0.04 1.80 1.24 3kxzA1 ARG 250 HG2 -0.50 -0.02 -0.13 -0.04 1.67 0.98 3kxzA1 ARG 250 HG3 -1.22 0.06 0.12 -0.04 1.67 0.59 3kxzA1 ARG 250 HD2 -0.17 0.00 -0.01 -0.04 3.22 3.00 3kxzA1 ARG 250 HD3 -0.52 -0.00 -0.03 -0.04 3.22 2.63 3kxzA1 LEU 251 H -0.39 0.80 0.50 -0.55 8.37 8.74 3kxzA1 LEU 251 HA -0.13 0.19 0.82 -0.75 4.35 4.48 3kxzA1 LEU 251 HB2 -0.06 -0.02 0.00 -0.04 1.64 1.52 3kxzA1 LEU 251 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.56 3kxzA1 LEU 251 HG -0.08 -0.06 -0.17 -0.04 1.64 1.29 3kxzA1 LEU 251 HD13 0.14 -0.01 -0.21 -0.04 0.93 0.80 3kxzA1 LEU 251 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 3kxzA1 GLY 252 H -0.18 0.28 0.40 -0.55 8.43 8.38 3kxzA1 GLY 252 HA2 -0.08 0.16 0.65 -0.51 4.01 4.23 3kxzA1 GLY 252 HA3 -0.05 0.02 0.35 -0.51 4.01 3.82 3kxzA1 ALA 253 H -0.03 0.01 0.21 -0.55 8.40 8.04 3kxzA1 ALA 253 HA -0.00 0.17 1.07 -0.75 4.34 4.81 3kxzA1 ALA 253 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 3kxzA1 GLY 254 H -0.01 -0.06 0.16 -0.55 8.43 7.97 3kxzA1 GLY 254 HA2 -0.03 0.01 0.41 -0.51 4.01 3.90 3kxzA1 GLY 254 HA3 0.02 0.05 0.28 -0.51 4.01 3.84 3kxzA1 GLN 255 H -0.14 0.12 0.18 -0.55 8.47 8.08 3kxzA1 GLN 255 HA -0.20 0.11 0.41 -0.75 4.36 3.93 3kxzA1 GLN 255 HB2 -0.30 -0.02 0.14 -0.04 2.15 1.92 3kxzA1 GLN 255 HB3 -0.90 0.00 0.10 -0.04 2.02 1.19 3kxzA1 GLN 255 HG2 -0.64 0.03 0.02 -0.04 2.40 1.77 3kxzA1 GLN 255 HG3 -0.28 -0.00 0.10 -0.04 2.39 2.17 3kxzA1 GLN 255 HE21 -0.11 0.01 0.02 -0.04 6.97 6.85 3kxzA1 GLN 255 HE22 -0.16 -0.00 0.03 -0.04 7.69 7.52 3kxzA1 PHE 256 H 0.02 0.01 -0.22 -0.55 8.34 7.60 3kxzA1 PHE 256 HA 0.02 0.19 0.82 -0.75 4.62 4.91 3kxzA1 PHE 256 HB2 0.08 0.00 -0.01 -0.04 3.15 3.18 3kxzA1 PHE 256 HB3 0.11 -0.01 0.08 -0.04 3.06 3.19 3kxzA1 PHE 256 HD2 0.02 -0.04 -0.06 -0.04 7.28 7.17 3kxzA1 PHE 256 HE2 -0.01 0.11 0.02 -0.04 7.38 7.46 3kxzA1 PHE 256 HZ -0.02 0.02 -0.00 -0.04 7.32 7.28 3kxzA1 GLY 257 H 0.08 0.36 -0.08 -0.55 8.43 8.25 3kxzA1 GLY 257 HA2 0.08 -0.09 0.29 -0.51 4.01 3.77 3kxzA1 GLY 257 HA3 0.11 0.46 1.01 -0.51 4.01 5.08 3kxzA1 GLU 258 H 0.17 0.09 0.21 -0.55 8.60 8.52 3kxzA1 GLU 258 HA 0.06 0.20 0.85 -0.75 4.29 4.64 3kxzA1 GLU 258 HB2 0.43 -0.07 0.07 -0.04 2.09 2.48 3kxzA1 GLU 258 HB3 -0.04 0.08 0.23 -0.04 1.99 2.22 3kxzA1 GLU 258 HG2 0.05 0.01 0.06 -0.04 2.34 2.42 3kxzA1 GLU 258 HG3 0.13 -0.07 0.01 -0.04 2.34 2.37 3kxzA1 VAL 259 H -0.04 0.40 0.35 -0.55 8.24 8.40 3kxzA1 VAL 259 HA 0.16 0.32 1.02 -0.75 4.13 4.87 3kxzA1 VAL 259 HB -0.01 -0.13 0.12 -0.04 2.12 2.06 3kxzA1 VAL 259 HG13 0.06 0.00 -0.15 -0.04 0.97 0.85 3kxzA1 VAL 259 HG23 0.06 0.02 -0.17 -0.04 0.95 0.82 3kxzA1 TRP 260 H 0.25 0.53 0.34 -0.55 7.97 8.55 3kxzA1 TRP 260 HA -0.02 0.17 1.23 -0.75 4.62 5.24 3kxzA1 TRP 260 HB2 -0.10 0.02 0.10 -0.04 3.23 3.20 3kxzA1 TRP 260 HB3 -0.07 0.04 -0.06 -0.04 3.23 3.09 3kxzA1 TRP 260 HD1 -0.04 0.05 -0.30 -0.04 7.22 6.89 3kxzA1 TRP 260 HE1 -0.00 -0.02 -0.08 -0.04 10.20 10.06 3kxzA1 TRP 260 HE3 -0.03 0.03 -0.36 -0.04 7.59 7.19 3kxzA1 TRP 260 HZ2 0.01 -0.00 -0.06 -0.04 7.44 7.34 3kxzA1 TRP 260 HZ3 -0.00 0.16 -0.44 -0.04 7.13 6.81 3kxzA1 TRP 260 HH2 0.00 0.02 -0.10 -0.04 7.19 7.08 3kxzA1 MET 261 H 0.06 0.56 0.35 -0.55 8.47 8.89 3kxzA1 MET 261 HA -0.18 0.23 1.02 -0.75 4.52 4.84 3kxzA1 MET 261 HB2 -0.03 -0.00 0.12 -0.04 2.15 2.20 3kxzA1 MET 261 HB3 -0.07 -0.11 0.24 -0.04 2.03 2.05 3kxzA1 MET 261 HG2 -1.28 0.04 0.09 -0.04 2.63 1.44 3kxzA1 MET 261 HG3 -0.34 -0.00 0.02 -0.04 2.56 2.20 3kxzA1 MET 261 HE3 -0.04 -0.02 -0.04 -0.04 2.10 1.96 3kxzA1 GLY 262 H -0.26 0.66 0.32 -0.55 8.43 8.61 3kxzA1 GLY 262 HA2 -0.05 0.12 0.83 -0.51 4.01 4.40 3kxzA1 GLY 262 HA3 -0.04 -0.01 0.26 -0.51 4.01 3.71 3kxzA1 TYR 263 H 0.10 0.39 0.25 -0.55 8.29 8.48 3kxzA1 TYR 263 HA 0.04 0.33 1.00 -0.75 4.56 5.17 3kxzA1 TYR 263 HB2 -0.02 -0.03 0.06 -0.04 3.06 3.03 3kxzA1 TYR 263 HB3 -0.02 0.01 -0.19 -0.04 2.98 2.73 3kxzA1 TYR 263 HD2 0.00 -0.02 -0.36 -0.04 7.15 6.73 3kxzA1 TYR 263 HE2 0.01 -0.02 -0.13 -0.04 6.85 6.67 3kxzA1 TYR 264 H 0.28 0.87 0.23 -0.55 8.29 9.11 3kxzA1 TYR 264 HA 0.08 0.36 1.01 -0.75 4.56 5.25 3kxzA1 TYR 264 HB2 0.12 -0.03 -0.14 -0.04 3.06 2.97 3kxzA1 TYR 264 HB3 0.13 0.02 -0.01 -0.04 2.98 3.08 3kxzA1 TYR 264 HD2 0.08 -0.03 -0.22 -0.04 7.15 6.93 3kxzA1 TYR 264 HE2 0.03 -0.00 -0.11 -0.04 6.85 6.73 3kxzA1 ASN 265 H -0.59 0.60 0.26 -0.55 8.53 8.25 3kxzA1 ASN 265 HA -0.30 0.06 0.35 -0.75 4.76 4.11 3kxzA1 ASN 265 HB2 -0.41 0.01 -0.24 -0.04 2.88 2.20 3kxzA1 ASN 265 HB3 -0.12 -0.02 0.26 -0.04 2.79 2.86 3kxzA1 ASN 265 HD21 -0.08 0.01 0.00 -0.04 7.03 6.92 3kxzA1 ASN 265 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 3kxzA1 GLY 266 H -0.08 0.14 -0.72 -0.55 8.43 7.22 3kxzA1 GLY 266 HA2 -0.22 0.01 0.22 -0.51 4.01 3.51 3kxzA1 GLY 266 HA3 -0.38 0.12 0.38 -0.51 4.01 3.62 3kxzA1 HIS 267 H 0.02 0.37 -0.15 -0.55 8.41 8.10 3kxzA1 HIS 267 HA 0.02 0.18 0.66 -0.75 4.63 4.74 3kxzA1 HIS 267 HB2 0.05 0.03 0.04 -0.04 3.26 3.34 3kxzA1 HIS 267 HB3 0.04 -0.03 0.12 -0.04 3.20 3.29 3kxzA1 HIS 267 HD2 -0.03 0.00 -0.05 -0.04 6.97 6.85 3kxzA1 HIS 267 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68 3kxzA1 THR 268 H 0.24 0.39 -0.11 -0.55 8.28 8.25 3kxzA1 THR 268 HA 0.22 0.14 0.86 -0.75 4.39 4.86 3kxzA1 THR 268 HB 0.35 0.01 0.09 -0.04 4.32 4.73 3kxzA1 THR 268 HG23 0.22 0.02 -0.15 -0.04 1.22 1.27 3kxzA1 LYS 269 H 0.14 0.15 0.20 -0.55 8.42 8.36 3kxzA1 LYS 269 HA -0.44 0.26 0.73 -0.75 4.32 4.11 3kxzA1 LYS 269 HB2 -0.00 0.01 0.16 -0.04 1.87 2.00 3kxzA1 LYS 269 HB3 0.02 -0.07 0.12 -0.04 1.79 1.81 3kxzA1 LYS 269 HG2 -0.67 -0.01 0.01 -0.04 1.46 0.75 3kxzA1 LYS 269 HG3 -0.76 0.09 0.08 -0.04 1.46 0.82 3kxzA1 LYS 269 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 3kxzA1 LYS 269 HD3 0.07 -0.06 0.00 -0.04 1.68 1.65 3kxzA1 LYS 269 HE2 -0.43 -0.02 -0.03 -0.04 2.99 2.47 3kxzA1 LYS 269 HE3 -0.23 0.02 -0.02 -0.04 2.99 2.73 3kxzA1 VAL 270 H -0.28 0.58 0.32 -0.55 8.24 8.31 3kxzA1 VAL 270 HA -0.00 0.15 0.81 -0.75 4.13 4.34 3kxzA1 VAL 270 HB -0.01 0.11 0.01 -0.04 2.12 2.18 3kxzA1 VAL 270 HG13 0.26 0.01 -0.44 -0.04 0.97 0.75 3kxzA1 VAL 270 HG23 0.04 -0.02 -0.47 -0.04 0.95 0.45 3kxzA1 ALA 271 H -0.03 0.67 0.18 -0.55 8.40 8.68 3kxzA1 ALA 271 HA 0.06 0.34 1.10 -0.75 4.34 5.08 3kxzA1 ALA 271 HB3 0.13 -0.03 0.07 -0.04 1.41 1.54 3kxzA1 VAL 272 H 0.09 0.58 0.32 -0.55 8.24 8.68 3kxzA1 VAL 272 HA 0.01 0.31 1.10 -0.75 4.13 4.80 3kxzA1 VAL 272 HB -0.08 -0.08 0.04 -0.04 2.12 1.96 3kxzA1 VAL 272 HG13 -0.49 0.01 -0.24 -0.04 0.97 0.20 3kxzA1 VAL 272 HG23 -0.06 0.01 -0.35 -0.04 0.95 0.51 3kxzA1 LYS 273 H 0.11 0.77 0.34 -0.55 8.42 9.08 3kxzA1 LYS 273 HA 0.20 0.30 1.13 -0.75 4.32 5.19 3kxzA1 LYS 273 HB2 0.13 -0.06 0.03 -0.04 1.87 1.93 3kxzA1 LYS 273 HB3 0.20 -0.07 0.18 -0.04 1.79 2.05 3kxzA1 LYS 273 HG2 0.65 0.03 -0.37 -0.04 1.46 1.73 3kxzA1 LYS 273 HG3 0.26 0.10 -0.12 -0.04 1.46 1.66 3kxzA1 LYS 273 HD2 -0.05 -0.05 -0.09 -0.04 1.69 1.46 3kxzA1 LYS 273 HD3 0.24 0.02 -0.16 -0.04 1.68 1.74 3kxzA1 LYS 273 HE2 0.11 0.04 -0.14 -0.04 2.99 2.95 3kxzA1 LYS 273 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.88 3kxzA1 SER 274 H 0.23 0.65 0.32 -0.55 8.46 9.13 3kxzA1 SER 274 HA 0.31 0.40 1.07 -0.75 4.49 5.51 3kxzA1 SER 274 HB2 0.38 0.05 0.04 -0.04 3.95 4.37 3kxzA1 SER 274 HB3 0.12 -0.02 -0.06 -0.04 3.93 3.92 3kxzA1 LEU 275 H -0.22 0.34 0.22 -0.55 8.37 8.16 3kxzA1 LEU 275 HA -0.29 0.40 1.00 -0.75 4.35 4.71 3kxzA1 LEU 275 HB2 -1.98 0.02 -0.01 -0.04 1.64 -0.38 3kxzA1 LEU 275 HB3 -0.58 -0.13 0.13 -0.04 1.64 1.02 3kxzA1 LEU 275 HG -0.16 -0.02 -0.49 -0.04 1.64 0.93 3kxzA1 LEU 275 HD13 -0.03 0.07 0.07 -0.04 0.93 0.99 3kxzA1 LEU 275 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.63 3kxzA1 LYS 276 H -0.01 0.53 0.08 -0.55 8.42 8.46 3kxzA1 LYS 276 HA -0.00 0.06 0.60 -0.75 4.32 4.23 3kxzA1 LYS 276 HB2 0.02 0.04 -0.08 -0.04 1.87 1.82 3kxzA1 LYS 276 HB3 0.03 -0.00 0.12 -0.04 1.79 1.90 3kxzA1 LYS 276 HG2 -0.01 0.08 -0.06 -0.04 1.46 1.44 3kxzA1 LYS 276 HG3 0.00 0.00 -0.31 -0.04 1.46 1.11 3kxzA1 LYS 276 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3kxzA1 LYS 276 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 3kxzA1 LYS 276 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 3kxzA1 LYS 276 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 3kxzA1 GLN 277 H -0.02 0.20 0.17 -0.55 8.47 8.27 3kxzA1 GLN 277 HA -0.03 -0.02 0.35 -0.75 4.36 3.91 3kxzA1 GLN 277 HB2 -0.03 0.00 0.18 -0.04 2.15 2.26 3kxzA1 GLN 277 HB3 -0.01 0.01 0.22 -0.04 2.02 2.20 3kxzA1 GLN 277 HG2 -0.01 0.03 -0.08 -0.04 2.40 2.30 3kxzA1 GLN 277 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.31 3kxzA1 GLN 277 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 3kxzA1 GLN 277 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 3kxzA1 GLY 278 H 0.01 0.16 0.35 -0.55 8.43 8.40 3kxzA1 GLY 278 HA2 0.02 -0.04 0.30 -0.51 4.01 3.77 3kxzA1 GLY 278 HA3 0.01 0.21 0.84 -0.51 4.01 4.56 3kxzA1 SER 279 H 0.05 0.71 0.18 -0.55 8.46 8.85 3kxzA1 SER 279 HA 0.10 0.07 0.49 -0.75 4.49 4.39 3kxzA1 SER 279 HB2 0.47 -0.06 0.10 -0.04 3.95 4.42 3kxzA1 SER 279 HB3 0.06 0.09 0.22 -0.04 3.93 4.26 3kxzA1 MET 280 H 0.08 0.17 -0.13 -0.55 8.47 8.04 3kxzA1 MET 280 HA 0.06 0.08 0.29 -0.75 4.52 4.20 3kxzA1 MET 280 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.17 3kxzA1 MET 280 HB3 0.04 0.21 -0.14 -0.04 2.03 2.10 3kxzA1 MET 280 HG2 0.09 -0.07 -0.17 -0.04 2.63 2.44 3kxzA1 MET 280 HG3 0.06 0.23 -0.39 -0.04 2.56 2.42 3kxzA1 MET 280 HE3 -0.46 0.00 -0.11 -0.04 2.10 1.49 3kxzA1 SER 281 H 0.02 0.15 0.11 -0.55 8.46 8.19 3kxzA1 SER 281 HA 0.02 0.14 0.41 -0.75 4.49 4.31 3kxzA1 SER 281 HB2 0.02 0.06 0.16 -0.04 3.95 4.14 3kxzA1 SER 281 HB3 0.02 0.11 0.16 -0.04 3.93 4.17 3kxzA1 PRO 282 HA 0.06 0.11 0.50 -0.51 4.44 4.60 3kxzA1 PRO 282 HB2 0.03 0.02 0.09 -0.04 2.28 2.38 3kxzA1 PRO 282 HB3 0.03 0.06 0.08 -0.04 2.02 2.14 3kxzA1 PRO 282 HG2 0.00 0.09 0.11 -0.04 2.03 2.19 3kxzA1 PRO 282 HG3 -0.01 0.05 0.12 -0.04 2.03 2.14 3kxzA1 PRO 282 HD2 0.01 0.09 0.25 -0.04 3.68 4.00 3kxzA1 PRO 282 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 3kxzA1 ASP 283 H 0.03 0.15 -0.11 -0.55 8.40 7.92 3kxzA1 ASP 283 HA 0.03 0.09 0.32 -0.75 4.63 4.32 3kxzA1 ASP 283 HB2 0.02 -0.04 0.07 -0.04 2.71 2.71 3kxzA1 ASP 283 HB3 0.01 0.09 -0.09 -0.04 2.70 2.67 3kxzA1 ALA 284 H 0.03 0.04 -0.36 -0.55 8.40 7.56 3kxzA1 ALA 284 HA -0.01 0.11 0.41 -0.75 4.34 4.09 3kxzA1 ALA 284 HB3 -0.01 0.05 0.03 -0.04 1.41 1.44 3kxzA1 PHE 285 H 0.17 0.41 -0.27 -0.55 8.34 8.10 3kxzA1 PHE 285 HA -0.06 0.05 0.42 -0.75 4.62 4.28 3kxzA1 PHE 285 HB2 -0.00 0.03 0.02 -0.04 3.15 3.15 3kxzA1 PHE 285 HB3 0.00 0.12 0.13 -0.04 3.06 3.26 3kxzA1 PHE 285 HD2 0.02 0.00 -0.17 -0.04 7.28 7.10 3kxzA1 PHE 285 HE2 0.08 -0.01 -0.35 -0.04 7.38 7.06 3kxzA1 PHE 285 HZ 0.10 0.04 -0.45 -0.04 7.32 6.96 3kxzA1 LEU 286 H 0.11 0.56 -0.14 -0.55 8.37 8.35 3kxzA1 LEU 286 HA -0.10 -0.00 0.30 -0.75 4.35 3.79 3kxzA1 LEU 286 HB2 0.04 0.05 0.08 -0.04 1.64 1.77 3kxzA1 LEU 286 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 3kxzA1 LEU 286 HG 0.22 0.02 -0.07 -0.04 1.64 1.76 3kxzA1 LEU 286 HD13 0.07 -0.03 -0.15 -0.04 0.93 0.78 3kxzA1 LEU 286 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 3kxzA1 ALA 287 H -0.05 0.42 -0.42 -0.55 8.40 7.81 3kxzA1 ALA 287 HA -0.06 -0.04 0.33 -0.75 4.34 3.82 3kxzA1 ALA 287 HB3 -0.05 0.06 0.07 -0.04 1.41 1.45 3kxzA1 GLU 288 H -0.17 0.36 -0.45 -0.55 8.60 7.79 3kxzA1 GLU 288 HA -0.10 0.16 0.33 -0.75 4.29 3.93 3kxzA1 GLU 288 HB2 -0.17 0.04 -0.02 -0.04 2.09 1.90 3kxzA1 GLU 288 HB3 -0.27 0.09 0.03 -0.04 1.99 1.79 3kxzA1 GLU 288 HG2 -0.05 0.03 -0.29 -0.04 2.34 1.99 3kxzA1 GLU 288 HG3 0.04 -0.08 -0.18 -0.04 2.34 2.08 3kxzA1 ALA 289 H -0.20 0.25 -0.17 -0.55 8.40 7.74 3kxzA1 ALA 289 HA -0.22 0.01 0.43 -0.75 4.34 3.80 3kxzA1 ALA 289 HB3 -0.19 0.03 0.06 -0.04 1.41 1.27 3kxzA1 ASN 290 H -0.16 0.49 -0.06 -0.55 8.53 8.25 3kxzA1 ASN 290 HA -0.21 -0.01 0.31 -0.75 4.76 4.10 3kxzA1 ASN 290 HB2 -0.09 0.17 0.06 -0.04 2.88 2.98 3kxzA1 ASN 290 HB3 -0.08 -0.02 -0.02 -0.04 2.79 2.64 3kxzA1 ASN 290 HD21 -0.03 -0.07 -0.10 -0.04 7.03 6.79 3kxzA1 ASN 290 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 3kxzA1 LEU 291 H -0.17 0.33 -0.70 -0.55 8.37 7.29 3kxzA1 LEU 291 HA -0.15 0.04 0.48 -0.75 4.35 3.97 3kxzA1 LEU 291 HB2 -0.09 0.06 0.04 -0.04 1.64 1.61 3kxzA1 LEU 291 HB3 -0.17 0.15 0.12 -0.04 1.64 1.70 3kxzA1 LEU 291 HG -0.33 -0.06 -0.04 -0.04 1.64 1.17 3kxzA1 LEU 291 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 3kxzA1 LEU 291 HD23 -0.45 -0.03 -0.33 -0.04 0.89 0.04 3kxzA1 MET 292 H -0.28 0.49 0.06 -0.55 8.47 8.19 3kxzA1 MET 292 HA -0.46 0.08 0.51 -0.75 4.52 3.90 3kxzA1 MET 292 HB2 -0.29 0.04 0.13 -0.04 2.15 1.98 3kxzA1 MET 292 HB3 -0.25 -0.05 0.09 -0.04 2.03 1.78 3kxzA1 MET 292 HG2 -0.49 -0.01 0.01 -0.04 2.63 2.10 3kxzA1 MET 292 HG3 -0.23 0.34 0.09 -0.04 2.56 2.71 3kxzA1 MET 292 HE3 0.01 0.02 -0.18 -0.04 2.10 1.91 3kxzA1 LYS 293 H -0.34 0.44 -0.40 -0.55 8.42 7.57 3kxzA1 LYS 293 HA -0.29 0.02 0.37 -0.75 4.32 3.66 3kxzA1 LYS 293 HB2 -0.22 0.24 0.02 -0.04 1.87 1.87 3kxzA1 LYS 293 HB3 -0.09 -0.05 -0.03 -0.04 1.79 1.57 3kxzA1 LYS 293 HG2 -1.58 -0.02 -0.06 -0.04 1.46 -0.24 3kxzA1 LYS 293 HG3 -0.85 0.05 -0.11 -0.04 1.46 0.51 3kxzA1 LYS 293 HD2 -0.31 0.01 -0.01 -0.04 1.69 1.34 3kxzA1 LYS 293 HD3 -0.25 -0.02 -0.04 -0.04 1.68 1.34 3kxzA1 LYS 293 HE2 -1.21 0.02 -0.10 -0.04 2.99 1.66 3kxzA1 LYS 293 HE3 -0.76 -0.04 -0.23 -0.04 2.99 1.92 3kxzA1 GLN 294 H -0.18 0.30 -0.48 -0.55 8.47 7.55 3kxzA1 GLN 294 HA -0.01 0.05 0.49 -0.75 4.36 4.14 3kxzA1 GLN 294 HB2 -0.19 0.12 0.07 -0.04 2.15 2.11 3kxzA1 GLN 294 HB3 0.00 -0.07 0.05 -0.04 2.02 1.97 3kxzA1 GLN 294 HG2 -0.09 0.26 0.16 -0.04 2.40 2.70 3kxzA1 GLN 294 HG3 0.02 -0.08 0.02 -0.04 2.39 2.31 3kxzA1 GLN 294 HE21 0.01 -0.07 -0.08 -0.04 6.97 6.80 3kxzA1 GLN 294 HE22 -0.06 0.23 0.01 -0.04 7.69 7.84 3kxzA1 LEU 295 H -0.23 0.30 -0.19 -0.55 8.37 7.69 3kxzA1 LEU 295 HA 0.05 0.14 0.79 -0.75 4.35 4.58 3kxzA1 LEU 295 HB2 -0.48 0.04 0.09 -0.04 1.64 1.25 3kxzA1 LEU 295 HB3 -0.17 -0.09 0.00 -0.04 1.64 1.35 3kxzA1 LEU 295 HG -0.80 0.03 -0.20 -0.04 1.64 0.62 3kxzA1 LEU 295 HD13 -0.61 -0.03 -0.13 -0.04 0.93 0.12 3kxzA1 LEU 295 HD23 -0.30 0.02 -0.11 -0.04 0.89 0.46 3kxzA1 GLN 296 H 0.15 0.28 -0.07 -0.55 8.47 8.29 3kxzA1 GLN 296 HA -0.02 0.18 0.87 -0.75 4.36 4.64 3kxzA1 GLN 296 HB2 0.06 -0.01 0.05 -0.04 2.15 2.20 3kxzA1 GLN 296 HB3 0.02 -0.07 -0.04 -0.04 2.02 1.88 3kxzA1 GLN 296 HG2 0.02 0.00 -0.06 -0.04 2.40 2.32 3kxzA1 GLN 296 HG3 0.01 0.14 -0.31 -0.04 2.39 2.20 3kxzA1 GLN 296 HE21 0.46 -0.06 -0.00 -0.04 6.97 7.33 3kxzA1 GLN 296 HE22 0.20 0.01 -0.03 -0.04 7.69 7.83 3kxzA1 HIS 297 H -0.05 0.46 0.14 -0.55 8.41 8.42 3kxzA1 HIS 297 HA -0.35 0.08 0.55 -0.75 4.63 4.15 3kxzA1 HIS 297 HB2 -1.59 0.18 -0.37 -0.04 3.26 1.44 3kxzA1 HIS 297 HB3 -0.44 -0.04 -0.15 -0.04 3.20 2.53 3kxzA1 HIS 297 HD2 -0.99 0.10 0.05 -0.04 6.97 6.09 3kxzA1 HIS 297 HE1 -0.10 0.04 -0.02 -0.04 7.75 7.63 3kxzA1 GLN 298 H -0.63 0.16 0.13 -0.55 8.47 7.59 3kxzA1 GLN 298 HA -0.08 0.12 0.46 -0.75 4.36 4.10 3kxzA1 GLN 298 HB2 -0.23 -0.04 0.13 -0.04 2.15 1.98 3kxzA1 GLN 298 HB3 -0.08 0.03 0.01 -0.04 2.02 1.94 3kxzA1 GLN 298 HG2 -0.22 -0.01 0.08 -0.04 2.40 2.21 3kxzA1 GLN 298 HG3 -0.12 0.02 0.04 -0.04 2.39 2.28 3kxzA1 GLN 298 HE21 -0.02 0.00 0.01 -0.04 6.97 6.92 3kxzA1 GLN 298 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.61 3kxzA1 ARG 299 H 0.52 0.03 -0.20 -0.55 8.46 8.26 3kxzA1 ARG 299 HA 0.04 0.18 0.40 -0.75 4.34 4.21 3kxzA1 ARG 299 HB2 0.02 -0.03 0.01 -0.04 1.90 1.87 3kxzA1 ARG 299 HB3 0.01 0.01 0.20 -0.04 1.80 1.98 3kxzA1 ARG 299 HG2 0.15 -0.10 -0.01 -0.04 1.67 1.68 3kxzA1 ARG 299 HG3 0.11 -0.02 -0.07 -0.04 1.67 1.65 3kxzA1 ARG 299 HD2 0.04 -0.04 0.03 -0.04 3.22 3.21 3kxzA1 ARG 299 HD3 0.02 0.21 0.14 -0.04 3.22 3.55 3kxzA1 LEU 300 H 0.06 0.50 -0.73 -0.55 8.37 7.65 3kxzA1 LEU 300 HA 0.12 0.04 1.01 -0.75 4.35 4.77 3kxzA1 LEU 300 HB2 0.05 -0.07 -0.02 -0.04 1.64 1.55 3kxzA1 LEU 300 HB3 0.11 0.18 -0.07 -0.04 1.64 1.82 3kxzA1 LEU 300 HG 0.31 -0.02 -0.05 -0.04 1.64 1.84 3kxzA1 LEU 300 HD13 0.02 0.03 -0.41 -0.04 0.93 0.52 3kxzA1 LEU 300 HD23 0.14 0.01 -0.17 -0.04 0.89 0.83 3kxzA1 VAL 301 H 0.15 0.64 0.16 -0.55 8.24 8.63 3kxzA1 VAL 301 HA 0.02 -0.04 0.31 -0.75 4.13 3.66 3kxzA1 VAL 301 HB 0.15 -0.03 0.13 -0.04 2.12 2.34 3kxzA1 VAL 301 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.67 3kxzA1 VAL 301 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.73 3kxzA1 ARG 302 H -0.01 0.02 0.18 -0.55 8.46 8.11 3kxzA1 ARG 302 HA 0.03 0.21 0.70 -0.75 4.34 4.53 3kxzA1 ARG 302 HB2 0.07 0.09 0.10 -0.04 1.90 2.12 3kxzA1 ARG 302 HB3 0.13 -0.16 0.17 -0.04 1.80 1.90 3kxzA1 ARG 302 HG2 0.20 -0.07 -0.02 -0.04 1.67 1.74 3kxzA1 ARG 302 HG3 0.32 0.19 -0.24 -0.04 1.67 1.90 3kxzA1 ARG 302 HD2 0.16 0.02 0.00 -0.04 3.22 3.37 3kxzA1 ARG 302 HD3 0.09 -0.01 0.11 -0.04 3.22 3.37 3kxzA1 LEU 303 H -0.01 0.25 0.15 -0.55 8.37 8.21 3kxzA1 LEU 303 HA -0.02 0.01 0.61 -0.75 4.35 4.20 3kxzA1 LEU 303 HB2 -0.18 -0.03 0.03 -0.04 1.64 1.42 3kxzA1 LEU 303 HB3 -0.26 0.08 -0.03 -0.04 1.64 1.39 3kxzA1 LEU 303 HG -0.12 0.06 -0.46 -0.04 1.64 1.07 3kxzA1 LEU 303 HD13 -0.11 -0.00 -0.00 -0.04 0.93 0.77 3kxzA1 LEU 303 HD23 -0.99 0.02 -0.18 -0.04 0.89 -0.30 3kxzA1 TYR 304 H 0.18 0.69 0.52 -0.55 8.29 9.12 3kxzA1 TYR 304 HA 0.19 0.16 0.86 -0.75 4.56 5.02 3kxzA1 TYR 304 HB2 0.00 0.10 -0.32 -0.04 3.06 2.80 3kxzA1 TYR 304 HB3 -0.10 -0.03 -0.17 -0.04 2.98 2.64 3kxzA1 TYR 304 HD2 -0.02 0.08 -0.51 -0.04 7.15 6.67 3kxzA1 TYR 304 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 3kxzA1 ALA 305 H 0.20 0.37 0.38 -0.55 8.40 8.81 3kxzA1 ALA 305 HA 0.42 0.19 0.65 -0.75 4.34 4.84 3kxzA1 ALA 305 HB3 0.13 0.03 -0.12 -0.04 1.41 1.40 3kxzA1 VAL 306 H 0.19 0.61 0.30 -0.55 8.24 8.80 3kxzA1 VAL 306 HA 0.15 0.24 0.96 -0.75 4.13 4.72 3kxzA1 VAL 306 HB 0.10 0.04 0.08 -0.04 2.12 2.30 3kxzA1 VAL 306 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.72 3kxzA1 VAL 306 HG23 0.11 -0.02 -0.20 -0.04 0.95 0.80 3kxzA1 VAL 307 H 0.17 0.44 0.25 -0.55 8.24 8.55 3kxzA1 VAL 307 HA 0.08 0.20 1.00 -0.75 4.13 4.65 3kxzA1 VAL 307 HB 0.03 -0.02 0.26 -0.04 2.12 2.35 3kxzA1 VAL 307 HG13 -0.09 0.01 0.02 -0.04 0.97 0.86 3kxzA1 VAL 307 HG23 0.18 0.06 -0.15 -0.04 0.95 1.00 3kxzA1 THR 308 H 0.05 0.22 -0.01 -0.55 8.28 7.99 3kxzA1 THR 308 HA 0.03 0.08 0.23 -0.75 4.39 3.98 3kxzA1 THR 308 HB 0.03 -0.01 0.15 -0.04 4.32 4.46 3kxzA1 THR 308 HG23 0.06 0.01 -0.08 -0.04 1.22 1.18 3kxzA1 GLN 309 H -0.05 0.20 -0.65 -0.55 8.47 7.42 3kxzA1 GLN 309 HA -0.03 0.11 0.74 -0.75 4.36 4.42 3kxzA1 GLN 309 HB2 -0.04 -0.05 0.00 -0.04 2.15 2.01 3kxzA1 GLN 309 HB3 -0.05 0.10 -0.03 -0.04 2.02 2.00 3kxzA1 GLN 309 HG2 -0.02 0.01 0.08 -0.04 2.40 2.44 3kxzA1 GLN 309 HG3 -0.01 -0.02 -0.21 -0.04 2.39 2.11 3kxzA1 GLN 309 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 3kxzA1 GLN 309 HE22 -0.02 0.04 0.00 -0.04 7.69 7.66 3kxzA1 GLU 310 H -0.06 0.08 0.05 -0.55 8.60 8.12 3kxzA1 GLU 310 HA -0.13 -0.18 0.23 -0.75 4.29 3.45 3kxzA1 GLU 310 HB2 -0.06 0.02 0.12 -0.04 2.09 2.13 3kxzA1 GLU 310 HB3 -0.07 0.04 0.08 -0.04 1.99 2.00 3kxzA1 GLU 310 HG2 -0.06 -0.06 0.09 -0.04 2.34 2.26 3kxzA1 GLU 310 HG3 -0.04 -0.01 0.09 -0.04 2.34 2.34 3kxzA1 PRO 311 HA -0.14 -0.07 0.47 -0.51 4.44 4.19 3kxzA1 PRO 311 HB2 -0.18 0.05 0.05 -0.04 2.28 2.16 3kxzA1 PRO 311 HB3 -0.06 0.07 0.16 -0.04 2.02 2.15 3kxzA1 PRO 311 HG2 -0.05 0.02 0.11 -0.04 2.03 2.07 3kxzA1 PRO 311 HG3 -0.06 -0.00 0.10 -0.04 2.03 2.03 3kxzA1 PRO 311 HD2 -0.26 0.08 0.27 -0.04 3.68 3.73 3kxzA1 PRO 311 HD3 -0.11 0.12 0.41 -0.04 3.65 4.03 3kxzA1 ILE 312 H -0.16 0.01 0.14 -0.55 8.25 7.69 3kxzA1 ILE 312 HA -0.11 0.40 0.45 -0.75 4.18 4.17 3kxzA1 ILE 312 HB -0.20 -0.07 0.07 -0.04 1.89 1.66 3kxzA1 ILE 312 HG12 -0.08 -0.09 0.05 -0.04 1.49 1.33 3kxzA1 ILE 312 HG13 0.01 -0.05 0.02 -0.04 1.21 1.15 3kxzA1 ILE 312 HG23 0.26 0.02 -0.17 -0.04 0.93 1.00 3kxzA1 ILE 312 HD13 -0.02 0.03 -0.32 -0.04 0.88 0.53 3kxzA1 TYR 313 H 0.12 0.25 0.33 -0.55 8.29 8.45 3kxzA1 TYR 313 HA 0.17 0.46 1.12 -0.75 4.56 5.56 3kxzA1 TYR 313 HB2 0.08 -0.14 0.11 -0.04 3.06 3.07 3kxzA1 TYR 313 HB3 0.09 -0.00 -0.13 -0.04 2.98 2.91 3kxzA1 TYR 313 HD2 0.03 0.09 -0.07 -0.04 7.15 7.15 3kxzA1 TYR 313 HE2 -0.06 -0.05 -0.06 -0.04 6.85 6.63 3kxzA1 ILE 314 H 0.37 0.62 0.31 -0.55 8.25 9.00 3kxzA1 ILE 314 HA 0.12 0.21 0.96 -0.75 4.18 4.72 3kxzA1 ILE 314 HB 0.02 -0.05 0.14 -0.04 1.89 1.96 3kxzA1 ILE 314 HG12 -0.09 0.01 0.01 -0.04 1.49 1.38 3kxzA1 ILE 314 HG13 0.07 -0.04 -0.30 -0.04 1.21 0.90 3kxzA1 ILE 314 HG23 -0.06 0.00 -0.14 -0.04 0.93 0.70 3kxzA1 ILE 314 HD13 -0.63 0.02 -0.09 -0.04 0.88 0.14 3kxzA1 ILE 315 H 0.09 0.78 0.35 -0.55 8.25 8.92 3kxzA1 ILE 315 HA 0.04 0.32 1.05 -0.75 4.18 4.84 3kxzA1 ILE 315 HB 0.13 -0.04 0.05 -0.04 1.89 1.99 3kxzA1 ILE 315 HG12 0.10 0.01 -0.21 -0.04 1.49 1.34 3kxzA1 ILE 315 HG13 0.14 -0.14 -0.54 -0.04 1.21 0.62 3kxzA1 ILE 315 HG23 0.09 0.01 -0.21 -0.04 0.93 0.78 3kxzA1 ILE 315 HD13 0.20 -0.00 -0.38 -0.04 0.88 0.66 3kxzA1 THR 316 H -0.09 0.62 0.38 -0.55 8.28 8.64 3kxzA1 THR 316 HA -0.33 0.09 1.12 -0.75 4.39 4.52 3kxzA1 THR 316 HB -0.14 0.14 -0.02 -0.04 4.32 4.26 3kxzA1 THR 316 HG23 -0.04 -0.02 -0.38 -0.04 1.22 0.74 3kxzA1 GLU 317 H -0.74 0.64 0.25 -0.55 8.60 8.20 3kxzA1 GLU 317 HA -0.50 0.05 0.54 -0.75 4.29 3.63 3kxzA1 GLU 317 HB2 -0.13 0.11 0.25 -0.04 2.09 2.28 3kxzA1 GLU 317 HB3 -0.12 -0.10 0.01 -0.04 1.99 1.74 3kxzA1 GLU 317 HG2 -0.03 0.03 -0.11 -0.04 2.34 2.19 3kxzA1 GLU 317 HG3 0.06 0.03 0.09 -0.04 2.34 2.48 3kxzA1 TYR 318 H 0.04 0.20 0.18 -0.55 8.29 8.16 3kxzA1 TYR 318 HA -0.09 0.18 0.92 -0.75 4.56 4.81 3kxzA1 TYR 318 HB2 -0.08 -0.07 -0.33 -0.04 3.06 2.54 3kxzA1 TYR 318 HB3 -0.05 0.04 -0.08 -0.04 2.98 2.85 3kxzA1 TYR 318 HD2 -0.05 -0.02 -0.17 -0.04 7.15 6.87 3kxzA1 TYR 318 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.67 3kxzA1 MET 319 H -0.51 0.22 0.01 -0.55 8.47 7.64 3kxzA1 MET 319 HA -0.30 0.07 0.86 -0.75 4.52 4.40 3kxzA1 MET 319 HB2 -0.25 -0.02 0.05 -0.04 2.15 1.88 3kxzA1 MET 319 HB3 -0.22 0.13 -0.34 -0.04 2.03 1.56 3kxzA1 MET 319 HG2 -0.15 0.00 -0.34 -0.04 2.63 2.10 3kxzA1 MET 319 HG3 -0.12 0.02 -0.24 -0.04 2.56 2.18 3kxzA1 MET 319 HE3 -0.10 -0.03 -0.42 -0.04 2.10 1.50 3kxzA1 GLU 320 H -0.29 0.06 0.14 -0.55 8.60 7.96 3kxzA1 GLU 320 HA -0.32 0.07 0.21 -0.75 4.29 3.50 3kxzA1 GLU 320 HB2 -0.04 -0.02 0.14 -0.04 2.09 2.13 3kxzA1 GLU 320 HB3 -0.08 -0.03 0.03 -0.04 1.99 1.86 3kxzA1 GLU 320 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 3kxzA1 GLU 320 HG3 0.05 0.04 0.01 -0.04 2.34 2.41 3kxzA1 ASN 321 H -0.22 0.35 -0.18 -0.55 8.53 7.93 3kxzA1 ASN 321 HA -0.04 0.12 0.52 -0.75 4.76 4.62 3kxzA1 ASN 321 HB2 -0.38 0.10 -0.21 -0.04 2.88 2.35 3kxzA1 ASN 321 HB3 -0.48 -0.03 0.02 -0.04 2.79 2.26 3kxzA1 ASN 321 HD21 -0.12 -0.01 -0.07 -0.04 7.03 6.79 3kxzA1 ASN 321 HD22 -0.47 0.09 -0.11 -0.04 7.74 7.21 3kxzA1 GLY 322 H -0.20 0.34 -0.37 -0.55 8.43 7.65 3kxzA1 GLY 322 HA2 -0.11 0.02 0.30 -0.51 4.01 3.70 3kxzA1 GLY 322 HA3 -0.04 0.01 0.31 -0.51 4.01 3.78 3kxzA1 SER 323 H -0.01 0.08 0.22 -0.55 8.46 8.20 3kxzA1 SER 323 HA -0.03 0.31 0.54 -0.75 4.49 4.55 3kxzA1 SER 323 HB2 -0.02 0.06 0.18 -0.04 3.95 4.13 3kxzA1 SER 323 HB3 0.00 -0.07 0.22 -0.04 3.93 4.04 3kxzA1 LEU 324 H -0.01 0.75 0.35 -0.55 8.37 8.91 3kxzA1 LEU 324 HA 0.10 0.04 0.28 -0.75 4.35 4.01 3kxzA1 LEU 324 HB2 -0.01 -0.00 -0.06 -0.04 1.64 1.53 3kxzA1 LEU 324 HB3 0.01 0.16 0.17 -0.04 1.64 1.95 3kxzA1 LEU 324 HG 0.06 0.01 -0.25 -0.04 1.64 1.42 3kxzA1 LEU 324 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 3kxzA1 LEU 324 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.74 3kxzA1 VAL 325 H 0.03 0.16 -0.27 -0.55 8.24 7.61 3kxzA1 VAL 325 HA 0.07 0.11 0.32 -0.75 4.13 3.87 3kxzA1 VAL 325 HB 0.06 0.15 -0.07 -0.04 2.12 2.22 3kxzA1 VAL 325 HG13 0.06 -0.03 -0.18 -0.04 0.97 0.78 3kxzA1 VAL 325 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 3kxzA1 ASP 326 H 0.05 0.05 -0.29 -0.55 8.40 7.66 3kxzA1 ASP 326 HA 0.04 0.11 0.41 -0.75 4.63 4.43 3kxzA1 ASP 326 HB2 0.05 0.08 0.15 -0.04 2.71 2.95 3kxzA1 ASP 326 HB3 0.04 0.01 0.01 -0.04 2.70 2.72 3kxzA1 PHE 327 H 0.18 0.65 0.00 -0.55 8.34 8.62 3kxzA1 PHE 327 HA 0.00 -0.04 0.34 -0.75 4.62 4.17 3kxzA1 PHE 327 HB2 -0.02 0.24 0.03 -0.04 3.15 3.36 3kxzA1 PHE 327 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 3kxzA1 PHE 327 HD2 -0.01 0.05 -0.09 -0.04 7.28 7.19 3kxzA1 PHE 327 HE2 -0.00 0.00 -0.10 -0.04 7.38 7.24 3kxzA1 PHE 327 HZ -0.00 0.01 -0.17 -0.04 7.32 7.12 3kxzA1 LEU 328 H 0.13 0.55 -0.29 -0.55 8.37 8.23 3kxzA1 LEU 328 HA -0.05 -0.04 0.30 -0.75 4.35 3.81 3kxzA1 LEU 328 HB2 0.07 0.16 -0.07 -0.04 1.64 1.76 3kxzA1 LEU 328 HB3 0.09 -0.03 -0.06 -0.04 1.64 1.60 3kxzA1 LEU 328 HG 0.15 -0.03 0.03 -0.04 1.64 1.74 3kxzA1 LEU 328 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 3kxzA1 LEU 328 HD23 -0.05 -0.00 0.04 -0.04 0.89 0.84 3kxzA1 LYS 329 H -0.03 0.36 -0.65 -0.55 8.42 7.55 3kxzA1 LYS 329 HA -0.03 0.18 0.69 -0.75 4.32 4.40 3kxzA1 LYS 329 HB2 -0.01 0.05 0.09 -0.04 1.87 1.95 3kxzA1 LYS 329 HB3 -0.02 -0.12 0.07 -0.04 1.79 1.68 3kxzA1 LYS 329 HG2 0.03 0.10 0.03 -0.04 1.46 1.57 3kxzA1 LYS 329 HG3 0.04 0.10 -0.06 -0.04 1.46 1.50 3kxzA1 LYS 329 HD2 0.03 -0.09 0.02 -0.04 1.69 1.60 3kxzA1 LYS 329 HD3 0.02 -0.12 0.01 -0.04 1.68 1.54 3kxzA1 LYS 329 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.94 3kxzA1 LYS 329 HE3 0.06 0.09 0.07 -0.04 2.99 3.16 3kxzA1 THR 330 H -0.17 0.32 0.01 -0.55 8.28 7.89 3kxzA1 THR 330 HA -0.08 0.07 0.47 -0.75 4.39 4.09 3kxzA1 THR 330 HB -0.10 -0.06 0.16 -0.04 4.32 4.28 3kxzA1 THR 330 HG23 -0.04 0.04 0.10 -0.04 1.22 1.28 3kxzA1 PRO 331 HA -0.08 0.13 0.41 -0.51 4.44 4.38 3kxzA1 PRO 331 HB2 -0.04 -0.03 0.05 -0.04 2.28 2.22 3kxzA1 PRO 331 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 3kxzA1 PRO 331 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 3kxzA1 PRO 331 HG3 -0.04 0.08 0.12 -0.04 2.03 2.14 3kxzA1 PRO 331 HD2 -0.05 0.05 0.24 -0.04 3.68 3.88 3kxzA1 PRO 331 HD3 -0.05 0.19 0.23 -0.04 3.65 3.98 3kxzA1 SER 332 H -0.12 0.07 -0.26 -0.55 8.46 7.60 3kxzA1 SER 332 HA -0.05 0.08 0.45 -0.75 4.49 4.22 3kxzA1 SER 332 HB2 -0.15 -0.01 0.03 -0.04 3.95 3.78 3kxzA1 SER 332 HB3 0.06 0.03 -0.06 -0.04 3.93 3.91 3kxzA1 GLY 333 H -0.57 0.09 -0.19 -0.55 8.43 7.22 3kxzA1 GLY 333 HA2 -0.35 -0.08 0.26 -0.51 4.01 3.33 3kxzA1 GLY 333 HA3 -0.55 0.22 0.24 -0.51 4.01 3.41 3kxzA1 ILE 334 H -0.17 0.42 -0.46 -0.55 8.25 7.49 3kxzA1 ILE 334 HA -0.40 0.15 0.37 -0.75 4.18 3.55 3kxzA1 ILE 334 HB -0.13 0.01 0.02 -0.04 1.89 1.75 3kxzA1 ILE 334 HG12 -0.21 -0.01 0.04 -0.04 1.49 1.27 3kxzA1 ILE 334 HG13 -0.15 0.19 -0.25 -0.04 1.21 0.97 3kxzA1 ILE 334 HG23 -0.20 -0.04 -0.10 -0.04 0.93 0.55 3kxzA1 ILE 334 HD13 -0.10 -0.04 -0.06 -0.04 0.88 0.64 3kxzA1 LYS 335 H -0.07 0.32 -0.29 -0.55 8.42 7.82 3kxzA1 LYS 335 HA -0.04 0.05 0.47 -0.75 4.32 4.05 3kxzA1 LYS 335 HB2 -0.02 0.06 0.05 -0.04 1.87 1.93 3kxzA1 LYS 335 HB3 -0.01 -0.12 0.13 -0.04 1.79 1.75 3kxzA1 LYS 335 HG2 -0.04 -0.08 0.02 -0.04 1.46 1.32 3kxzA1 LYS 335 HG3 -0.06 0.29 0.13 -0.04 1.46 1.78 3kxzA1 LYS 335 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 3kxzA1 LYS 335 HD3 -0.02 -0.09 0.01 -0.04 1.68 1.55 3kxzA1 LYS 335 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.87 3kxzA1 LYS 335 HE3 -0.04 0.11 -0.08 -0.04 2.99 2.94 3kxzA1 LEU 336 H 0.06 0.37 -0.61 -0.55 8.37 7.64 3kxzA1 LEU 336 HA 0.05 -0.11 0.42 -0.75 4.35 3.95 3kxzA1 LEU 336 HB2 0.15 0.27 0.13 -0.04 1.64 2.14 3kxzA1 LEU 336 HB3 0.07 -0.14 -0.02 -0.04 1.64 1.51 3kxzA1 LEU 336 HG 0.05 0.15 0.08 -0.04 1.64 1.88 3kxzA1 LEU 336 HD13 0.25 -0.03 -0.06 -0.04 0.93 1.05 3kxzA1 LEU 336 HD23 0.10 -0.05 -0.08 -0.04 0.89 0.82 3kxzA1 THR 337 H 0.04 0.02 0.24 -0.55 8.28 8.02 3kxzA1 THR 337 HA 0.04 0.23 0.55 -0.75 4.39 4.46 3kxzA1 THR 337 HB 0.03 -0.08 0.20 -0.04 4.32 4.43 3kxzA1 THR 337 HG23 0.02 0.06 0.12 -0.04 1.22 1.38 3kxzA1 ILE 338 H 0.03 0.20 0.21 -0.55 8.25 8.14 3kxzA1 ILE 338 HA 0.01 0.17 0.42 -0.75 4.18 4.03 3kxzA1 ILE 338 HB 0.01 0.12 0.18 -0.04 1.89 2.17 3kxzA1 ILE 338 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 3kxzA1 ILE 338 HG13 0.02 -0.05 -0.12 -0.04 1.21 1.02 3kxzA1 ILE 338 HG23 0.02 0.00 0.06 -0.04 0.93 0.97 3kxzA1 ILE 338 HD13 -0.01 0.02 0.08 -0.04 0.88 0.94 3kxzA1 ASN 339 H 0.04 0.07 -0.19 -0.55 8.53 7.90 3kxzA1 ASN 339 HA 0.12 0.09 0.39 -0.75 4.76 4.61 3kxzA1 ASN 339 HB2 0.08 -0.04 0.13 -0.04 2.88 3.01 3kxzA1 ASN 339 HB3 0.06 -0.04 0.08 -0.04 2.79 2.85 3kxzA1 ASN 339 HD21 0.19 0.09 -0.01 -0.04 7.03 7.26 3kxzA1 ASN 339 HD22 0.08 -0.06 -0.02 -0.04 7.74 7.71 3kxzA1 LYS 340 H 0.00 0.12 -0.23 -0.55 8.42 7.76 3kxzA1 LYS 340 HA -0.14 0.06 0.48 -0.75 4.32 3.96 3kxzA1 LYS 340 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 3kxzA1 LYS 340 HB3 0.01 0.10 0.11 -0.04 1.79 1.97 3kxzA1 LYS 340 HG2 0.03 0.02 -0.01 -0.04 1.46 1.45 3kxzA1 LYS 340 HG3 0.01 0.04 -0.21 -0.04 1.46 1.26 3kxzA1 LYS 340 HD2 -0.11 -0.10 0.16 -0.04 1.69 1.59 3kxzA1 LYS 340 HD3 -0.05 -0.00 0.04 -0.04 1.68 1.63 3kxzA1 LYS 340 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3kxzA1 LYS 340 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.88 3kxzA1 LEU 341 H -0.02 0.56 -0.15 -0.55 8.37 8.22 3kxzA1 LEU 341 HA -0.04 0.03 0.43 -0.75 4.35 4.02 3kxzA1 LEU 341 HB2 -0.03 0.05 0.11 -0.04 1.64 1.73 3kxzA1 LEU 341 HB3 -0.07 -0.05 -0.07 -0.04 1.64 1.42 3kxzA1 LEU 341 HG -0.02 0.09 -0.13 -0.04 1.64 1.54 3kxzA1 LEU 341 HD13 -0.11 0.01 -0.10 -0.04 0.93 0.70 3kxzA1 LEU 341 HD23 -0.13 0.03 -0.01 -0.04 0.89 0.73 3kxzA1 LEU 342 H -0.00 0.65 -0.15 -0.55 8.37 8.33 3kxzA1 LEU 342 HA 0.06 -0.01 0.44 -0.75 4.35 4.10 3kxzA1 LEU 342 HB2 0.17 0.16 0.12 -0.04 1.64 2.05 3kxzA1 LEU 342 HB3 0.28 -0.03 -0.00 -0.04 1.64 1.84 3kxzA1 LEU 342 HG 0.07 0.27 0.03 -0.04 1.64 1.98 3kxzA1 LEU 342 HD13 0.16 -0.05 -0.22 -0.04 0.93 0.78 3kxzA1 LEU 342 HD23 0.14 -0.03 -0.02 -0.04 0.89 0.94 3kxzA1 ASP 343 H -0.31 0.47 -0.21 -0.55 8.40 7.80 3kxzA1 ASP 343 HA -0.84 -0.00 0.47 -0.75 4.63 3.50 3kxzA1 ASP 343 HB2 -1.32 0.02 0.13 -0.04 2.71 1.50 3kxzA1 ASP 343 HB3 -0.40 0.21 0.27 -0.04 2.70 2.74 3kxzA1 MET 344 H -0.13 0.67 -0.07 -0.55 8.47 8.39 3kxzA1 MET 344 HA -0.05 -0.04 0.37 -0.75 4.52 4.04 3kxzA1 MET 344 HB2 -0.03 0.18 0.15 -0.04 2.15 2.40 3kxzA1 MET 344 HB3 -0.02 -0.08 -0.05 -0.04 2.03 1.84 3kxzA1 MET 344 HG2 -0.05 -0.07 -0.05 -0.04 2.63 2.41 3kxzA1 MET 344 HG3 -0.06 0.08 0.04 -0.04 2.56 2.58 3kxzA1 MET 344 HE3 -0.02 0.02 -0.12 -0.04 2.10 1.94 3kxzA1 ALA 345 H -0.00 0.46 -0.38 -0.55 8.40 7.94 3kxzA1 ALA 345 HA 0.11 -0.01 0.42 -0.75 4.34 4.11 3kxzA1 ALA 345 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 3kxzA1 ALA 346 H 0.08 0.69 -0.07 -0.55 8.40 8.56 3kxzA1 ALA 346 HA 0.11 -0.04 0.45 -0.75 4.34 4.11 3kxzA1 ALA 346 HB3 0.16 0.03 0.04 -0.04 1.41 1.60 3kxzA1 GLN 347 H 0.03 0.53 -0.26 -0.55 8.47 8.22 3kxzA1 GLN 347 HA 0.03 0.00 0.45 -0.75 4.36 4.08 3kxzA1 GLN 347 HB2 -0.00 0.14 0.13 -0.04 2.15 2.37 3kxzA1 GLN 347 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 3kxzA1 GLN 347 HG2 -0.00 -0.06 0.02 -0.04 2.40 2.32 3kxzA1 GLN 347 HG3 -0.04 0.36 -0.02 -0.04 2.39 2.65 3kxzA1 GLN 347 HE21 -0.06 0.07 0.04 -0.04 6.97 6.98 3kxzA1 GLN 347 HE22 -0.08 0.01 -0.08 -0.04 7.69 7.50 3kxzA1 ILE 348 H 0.07 0.49 -0.21 -0.55 8.25 8.06 3kxzA1 ILE 348 HA -0.01 0.03 0.42 -0.75 4.18 3.87 3kxzA1 ILE 348 HB 0.32 0.15 0.11 -0.04 1.89 2.43 3kxzA1 ILE 348 HG12 0.02 -0.09 -0.09 -0.04 1.49 1.30 3kxzA1 ILE 348 HG13 0.05 0.34 0.09 -0.04 1.21 1.65 3kxzA1 ILE 348 HG23 0.13 -0.03 -0.13 -0.04 0.93 0.86 3kxzA1 ILE 348 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.76 3kxzA1 ALA 349 H 0.06 0.58 -0.10 -0.55 8.40 8.39 3kxzA1 ALA 349 HA -0.40 -0.02 0.44 -0.75 4.34 3.60 3kxzA1 ALA 349 HB3 -0.10 0.05 0.06 -0.04 1.41 1.38 3kxzA1 GLU 350 H -0.02 0.55 -0.31 -0.55 8.60 8.28 3kxzA1 GLU 350 HA -0.01 -0.03 0.42 -0.75 4.29 3.91 3kxzA1 GLU 350 HB2 0.02 0.07 0.14 -0.04 2.09 2.28 3kxzA1 GLU 350 HB3 0.01 0.22 0.21 -0.04 1.99 2.39 3kxzA1 GLU 350 HG2 0.04 -0.04 -0.21 -0.04 2.34 2.08 3kxzA1 GLU 350 HG3 0.04 -0.06 0.04 -0.04 2.34 2.32 3kxzA1 GLY 351 H -0.07 0.54 -0.12 -0.55 8.43 8.23 3kxzA1 GLY 351 HA2 -0.22 -0.03 0.45 -0.51 4.01 3.70 3kxzA1 GLY 351 HA3 -0.09 0.14 0.30 -0.51 4.01 3.84 3kxzA1 MET 352 H -0.27 0.55 -0.17 -0.55 8.47 8.03 3kxzA1 MET 352 HA -0.31 0.02 0.43 -0.75 4.52 3.91 3kxzA1 MET 352 HB2 -1.09 0.11 0.14 -0.04 2.15 1.27 3kxzA1 MET 352 HB3 -2.10 -0.09 0.01 -0.04 2.03 -0.19 3kxzA1 MET 352 HG2 -0.39 0.19 0.02 -0.04 2.63 2.40 3kxzA1 MET 352 HG3 -0.72 -0.02 -0.04 -0.04 2.56 1.73 3kxzA1 MET 352 HE3 -0.29 -0.04 0.00 -0.04 2.10 1.74 3kxzA1 ALA 353 H -0.14 0.60 -0.25 -0.55 8.40 8.06 3kxzA1 ALA 353 HA 0.10 -0.11 0.46 -0.75 4.34 4.03 3kxzA1 ALA 353 HB3 0.04 0.06 -0.01 -0.04 1.41 1.46 3kxzA1 PHE 354 H 0.01 0.40 -0.24 -0.55 8.34 7.96 3kxzA1 PHE 354 HA -0.06 0.03 0.47 -0.75 4.62 4.31 3kxzA1 PHE 354 HB2 -0.44 -0.02 0.10 -0.04 3.15 2.75 3kxzA1 PHE 354 HB3 -0.38 0.22 0.15 -0.04 3.06 3.00 3kxzA1 PHE 354 HD2 -0.05 -0.01 -0.09 -0.04 7.28 7.09 3kxzA1 PHE 354 HE2 0.01 -0.02 -0.17 -0.04 7.38 7.17 3kxzA1 PHE 354 HZ 0.02 0.07 -0.01 -0.04 7.32 7.36 3kxzA1 ILE 355 H -0.00 0.44 -0.13 -0.55 8.25 8.01 3kxzA1 ILE 355 HA -0.22 0.06 0.29 -0.75 4.18 3.55 3kxzA1 ILE 355 HB -0.07 0.05 0.10 -0.04 1.89 1.93 3kxzA1 ILE 355 HG12 0.08 0.02 -0.09 -0.04 1.49 1.46 3kxzA1 ILE 355 HG13 0.11 0.21 0.01 -0.04 1.21 1.50 3kxzA1 ILE 355 HG23 0.09 0.02 -0.29 -0.04 0.93 0.71 3kxzA1 ILE 355 HD13 0.14 -0.04 -0.15 -0.04 0.88 0.79 3kxzA1 GLU 356 H -0.04 0.59 -0.26 -0.55 8.60 8.34 3kxzA1 GLU 356 HA 0.07 0.07 0.52 -0.75 4.29 4.20 3kxzA1 GLU 356 HB2 0.24 -0.06 0.16 -0.04 2.09 2.39 3kxzA1 GLU 356 HB3 0.10 0.10 0.29 -0.04 1.99 2.44 3kxzA1 GLU 356 HG2 0.07 0.05 -0.13 -0.04 2.34 2.29 3kxzA1 GLU 356 HG3 0.08 0.01 0.03 -0.04 2.34 2.42 3kxzA1 GLU 357 H -0.04 0.67 0.00 -0.55 8.60 8.69 3kxzA1 GLU 357 HA -0.01 -0.04 0.44 -0.75 4.29 3.92 3kxzA1 GLU 357 HB2 0.01 -0.07 0.17 -0.04 2.09 2.15 3kxzA1 GLU 357 HB3 -0.10 0.15 0.22 -0.04 1.99 2.22 3kxzA1 GLU 357 HG2 -0.03 0.04 -0.08 -0.04 2.34 2.23 3kxzA1 GLU 357 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 3kxzA1 ARG 358 H -0.20 0.38 -0.43 -0.55 8.46 7.65 3kxzA1 ARG 358 HA -0.08 0.09 0.55 -0.75 4.34 4.14 3kxzA1 ARG 358 HB2 -0.14 0.00 0.02 -0.04 1.90 1.74 3kxzA1 ARG 358 HB3 0.00 -0.02 0.11 -0.04 1.80 1.85 3kxzA1 ARG 358 HG2 -1.11 0.23 -0.04 -0.04 1.67 0.71 3kxzA1 ARG 358 HG3 -0.77 -0.02 -0.04 -0.04 1.67 0.81 3kxzA1 ARG 358 HD2 -0.19 -0.02 -0.27 -0.04 3.22 2.70 3kxzA1 ARG 358 HD3 -0.22 -0.05 -0.04 -0.04 3.22 2.87 3kxzA1 ASN 359 H -0.03 0.47 -0.47 -0.55 8.53 7.96 3kxzA1 ASN 359 HA -0.03 0.03 0.37 -0.75 4.76 4.38 3kxzA1 ASN 359 HB2 -0.11 0.18 -0.12 -0.04 2.88 2.79 3kxzA1 ASN 359 HB3 -0.13 -0.04 0.27 -0.04 2.79 2.85 3kxzA1 ASN 359 HD21 -0.03 -0.06 0.04 -0.04 7.03 6.93 3kxzA1 ASN 359 HD22 -0.06 -0.03 0.01 -0.04 7.74 7.61 3kxzA1 TYR 360 H 0.11 0.51 -0.03 -0.55 8.29 8.33 3kxzA1 TYR 360 HA -0.01 0.22 1.04 -0.75 4.56 5.05 3kxzA1 TYR 360 HB2 -0.06 0.03 -0.04 -0.04 3.06 2.94 3kxzA1 TYR 360 HB3 0.00 -0.05 -0.12 -0.04 2.98 2.77 3kxzA1 TYR 360 HD2 -0.07 -0.00 -0.33 -0.04 7.15 6.70 3kxzA1 TYR 360 HE2 -0.07 0.00 -0.10 -0.04 6.85 6.64 3kxzA1 ILE 361 H 0.14 0.70 0.29 -0.55 8.25 8.83 3kxzA1 ILE 361 HA 0.16 0.10 0.66 -0.75 4.18 4.34 3kxzA1 ILE 361 HB 0.13 -0.13 -0.09 -0.04 1.89 1.77 3kxzA1 ILE 361 HG12 0.04 0.30 0.05 -0.04 1.49 1.84 3kxzA1 ILE 361 HG13 0.03 0.01 -0.29 -0.04 1.21 0.91 3kxzA1 ILE 361 HG23 0.10 -0.00 -0.35 -0.04 0.93 0.64 3kxzA1 ILE 361 HD13 0.04 -0.00 -0.23 -0.04 0.88 0.64 3kxzA1 HIS 362 H 0.22 0.05 0.07 -0.55 8.41 8.21 3kxzA1 HIS 362 HA 0.09 0.20 0.63 -0.75 4.63 4.80 3kxzA1 HIS 362 HB2 0.04 0.06 -0.01 -0.04 3.26 3.32 3kxzA1 HIS 362 HB3 0.06 -0.14 0.08 -0.04 3.20 3.16 3kxzA1 HIS 362 HD2 -0.01 0.01 -0.15 -0.04 6.97 6.77 3kxzA1 HIS 362 HE1 -0.16 0.12 -0.06 -0.04 7.75 7.60 3kxzA1 ARG 363 H 0.22 0.01 0.05 -0.55 8.46 8.19 3kxzA1 ARG 363 HA 0.14 -0.01 0.24 -0.75 4.34 3.95 3kxzA1 ARG 363 HB2 -0.09 0.44 -0.29 -0.04 1.90 1.91 3kxzA1 ARG 363 HB3 -0.20 -0.00 0.05 -0.04 1.80 1.60 3kxzA1 ARG 363 HG2 -0.23 -0.11 -0.12 -0.04 1.67 1.17 3kxzA1 ARG 363 HG3 -0.12 -0.03 -0.45 -0.04 1.67 1.03 3kxzA1 ARG 363 HD2 -1.75 -0.05 -0.09 -0.04 3.22 1.29 3kxzA1 ARG 363 HD3 -0.60 -0.02 -0.14 -0.04 3.22 2.42 3kxzA1 ASP 364 H 0.41 0.00 -0.64 -0.55 8.40 7.63 3kxzA1 ASP 364 HA 0.17 0.21 0.60 -0.75 4.63 4.85 3kxzA1 ASP 364 HB2 0.03 0.06 -0.21 -0.04 2.71 2.55 3kxzA1 ASP 364 HB3 0.05 0.07 0.04 -0.04 2.70 2.81 3kxzA1 LEU 365 H 0.25 0.05 -0.09 -0.55 8.37 8.03 3kxzA1 LEU 365 HA -0.12 0.09 0.43 -0.75 4.35 4.00 3kxzA1 LEU 365 HB2 0.06 -0.11 0.07 -0.04 1.64 1.62 3kxzA1 LEU 365 HB3 0.25 0.03 0.12 -0.04 1.64 1.99 3kxzA1 LEU 365 HG 0.21 0.04 -0.35 -0.04 1.64 1.51 3kxzA1 LEU 365 HD13 -0.11 0.00 -0.07 -0.04 0.93 0.71 3kxzA1 LEU 365 HD23 0.32 0.02 -0.07 -0.04 0.89 1.12 3kxzA1 ARG 366 H -0.09 0.31 0.27 -0.55 8.46 8.39 3kxzA1 ARG 366 HA 0.04 0.20 0.47 -0.75 4.34 4.29 3kxzA1 ARG 366 HB2 -0.75 -0.13 0.07 -0.04 1.90 1.05 3kxzA1 ARG 366 HB3 -1.21 0.18 -0.05 -0.04 1.80 0.68 3kxzA1 ARG 366 HG2 -0.25 0.28 -0.32 -0.04 1.67 1.34 3kxzA1 ARG 366 HG3 -0.30 -0.20 -0.07 -0.04 1.67 1.06 3kxzA1 ARG 366 HD2 -0.93 0.04 -0.12 -0.04 3.22 2.17 3kxzA1 ARG 366 HD3 -0.35 0.04 -0.07 -0.04 3.22 2.80 3kxzA1 ALA 367 H 0.10 0.26 0.11 -0.55 8.40 8.32 3kxzA1 ALA 367 HA 0.02 0.11 0.28 -0.75 4.34 4.00 3kxzA1 ALA 367 HB3 0.09 0.05 0.01 -0.04 1.41 1.52 3kxzA1 ALA 368 H -0.11 0.12 -0.20 -0.55 8.40 7.66 3kxzA1 ALA 368 HA -0.03 -0.05 0.43 -0.75 4.34 3.93 3kxzA1 ALA 368 HB3 -0.11 0.03 0.04 -0.04 1.41 1.33 3kxzA1 ASN 369 H -0.11 0.27 -0.38 -0.55 8.53 7.77 3kxzA1 ASN 369 HA -0.08 0.11 0.55 -0.75 4.76 4.59 3kxzA1 ASN 369 HB2 -0.09 0.01 0.15 -0.04 2.88 2.91 3kxzA1 ASN 369 HB3 -0.09 0.11 0.14 -0.04 2.79 2.92 3kxzA1 ASN 369 HD21 -0.06 -0.08 0.02 -0.04 7.03 6.86 3kxzA1 ASN 369 HD22 0.00 0.47 0.17 -0.04 7.74 8.33 3kxzA1 ILE 370 H -0.06 0.37 -0.36 -0.55 8.25 7.65 3kxzA1 ILE 370 HA -0.08 0.19 0.94 -0.75 4.18 4.47 3kxzA1 ILE 370 HB -0.02 -0.01 0.12 -0.04 1.89 1.93 3kxzA1 ILE 370 HG12 -0.03 0.07 -0.10 -0.04 1.49 1.39 3kxzA1 ILE 370 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.05 3kxzA1 ILE 370 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.69 3kxzA1 ILE 370 HD13 -0.08 0.01 -0.19 -0.04 0.88 0.58 3kxzA1 LEU 371 H -0.07 0.66 0.25 -0.55 8.37 8.66 3kxzA1 LEU 371 HA -0.09 0.33 0.92 -0.75 4.35 4.76 3kxzA1 LEU 371 HB2 -0.09 -0.00 -0.03 -0.04 1.64 1.47 3kxzA1 LEU 371 HB3 -0.12 -0.03 -0.06 -0.04 1.64 1.38 3kxzA1 LEU 371 HG -0.08 0.01 -0.35 -0.04 1.64 1.18 3kxzA1 LEU 371 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.67 3kxzA1 LEU 371 HD23 -0.07 0.03 -0.30 -0.04 0.89 0.50 3kxzA1 VAL 372 H -0.16 0.74 0.09 -0.55 8.24 8.37 3kxzA1 VAL 372 HA -0.18 0.30 0.94 -0.75 4.13 4.44 3kxzA1 VAL 372 HB -0.44 -0.02 -0.12 -0.04 2.12 1.50 3kxzA1 VAL 372 HG13 -0.59 0.05 -0.15 -0.04 0.97 0.24 3kxzA1 VAL 372 HG23 -0.19 0.02 -0.27 -0.04 0.95 0.47 3kxzA1 SER 373 H -0.16 0.73 0.26 -0.55 8.46 8.74 3kxzA1 SER 373 HA -0.17 -0.02 0.66 -0.75 4.49 4.20 3kxzA1 SER 373 HB2 -0.08 0.01 0.18 -0.04 3.95 4.02 3kxzA1 SER 373 HB3 -0.10 0.16 0.03 -0.04 3.93 3.99 3kxzA1 ASP 374 H -0.08 0.19 0.21 -0.55 8.40 8.18 3kxzA1 ASP 374 HA -0.08 0.16 0.42 -0.75 4.63 4.38 3kxzA1 ASP 374 HB2 -0.00 0.08 0.14 -0.04 2.71 2.89 3kxzA1 ASP 374 HB3 -0.02 -0.03 0.16 -0.04 2.70 2.76 3kxzA1 THR 375 H -0.06 -0.05 -0.40 -0.55 8.28 7.22 3kxzA1 THR 375 HA -0.02 0.29 0.86 -0.75 4.39 4.76 3kxzA1 THR 375 HB -0.02 0.07 0.11 -0.04 4.32 4.44 3kxzA1 THR 375 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 3kxzA1 LEU 376 H -0.13 0.42 -0.39 -0.55 8.37 7.73 3kxzA1 LEU 376 HA -0.23 0.08 0.22 -0.75 4.35 3.66 3kxzA1 LEU 376 HB2 -0.04 0.16 0.07 -0.04 1.64 1.79 3kxzA1 LEU 376 HB3 -0.06 -0.02 0.10 -0.04 1.64 1.62 3kxzA1 LEU 376 HG -0.01 -0.01 -0.41 -0.04 1.64 1.16 3kxzA1 LEU 376 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.89 3kxzA1 LEU 376 HD23 -0.15 0.02 -0.10 -0.04 0.89 0.62 3kxzA1 SER 377 H -0.10 -0.13 -0.23 -0.55 8.46 7.45 3kxzA1 SER 377 HA -0.06 0.23 0.79 -0.75 4.49 4.69 3kxzA1 SER 377 HB2 -0.04 0.07 0.03 -0.04 3.95 3.97 3kxzA1 SER 377 HB3 -0.04 0.06 -0.06 -0.04 3.93 3.84 3kxzA1 CYS 378 H -0.05 0.18 0.11 -0.55 8.50 8.20 3kxzA1 CYS 378 HA -0.08 0.36 1.04 -0.75 4.58 5.15 3kxzA1 CYS 378 HB2 -0.03 -0.04 -0.00 -0.04 2.97 2.86 3kxzA1 CYS 378 HB3 -0.04 0.00 -0.09 -0.04 2.97 2.80 3kxzA1 LYS 379 H -0.06 0.59 0.28 -0.55 8.42 8.68 3kxzA1 LYS 379 HA -0.01 0.34 0.81 -0.75 4.32 4.71 3kxzA1 LYS 379 HB2 -0.03 -0.11 -0.13 -0.04 1.87 1.56 3kxzA1 LYS 379 HB3 0.01 -0.01 -0.36 -0.04 1.79 1.39 3kxzA1 LYS 379 HG2 -0.01 0.15 -0.26 -0.04 1.46 1.30 3kxzA1 LYS 379 HG3 -0.04 -0.16 -0.58 -0.04 1.46 0.64 3kxzA1 LYS 379 HD2 -0.03 -0.15 -0.23 -0.04 1.69 1.24 3kxzA1 LYS 379 HD3 -0.00 0.20 -0.29 -0.04 1.68 1.55 3kxzA1 LYS 379 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.85 3kxzA1 LYS 379 HE3 -0.03 -0.17 -0.14 -0.04 2.99 2.61 3kxzA1 ILE 380 H 0.00 0.58 0.36 -0.55 8.25 8.64 3kxzA1 ILE 380 HA -0.12 0.09 0.68 -0.75 4.18 4.08 3kxzA1 ILE 380 HB 0.08 -0.01 0.10 -0.04 1.89 2.01 3kxzA1 ILE 380 HG12 -0.11 -0.02 0.02 -0.04 1.49 1.34 3kxzA1 ILE 380 HG13 -0.05 0.10 0.13 -0.04 1.21 1.35 3kxzA1 ILE 380 HG23 -0.32 0.01 -0.05 -0.04 0.93 0.52 3kxzA1 ILE 380 HD13 -0.12 0.01 -0.12 -0.04 0.88 0.62 3kxzA1 ALA 381 H -0.23 0.52 0.36 -0.55 8.40 8.49 3kxzA1 ALA 381 HA -0.27 0.12 0.70 -0.75 4.34 4.13 3kxzA1 ALA 381 HB3 -0.09 -0.01 -0.04 -0.04 1.41 1.23 3kxzA1 ASP 382 H -0.20 0.11 0.09 -0.55 8.40 7.85 3kxzA1 ASP 382 HA -0.14 -0.02 0.36 -0.75 4.63 4.08 3kxzA1 ASP 382 HB2 -0.11 -0.01 -0.19 -0.04 2.71 2.36 3kxzA1 ASP 382 HB3 -0.11 0.16 0.18 -0.04 2.70 2.89 3kxzA1 PHE 383 H 0.06 0.14 -0.01 -0.55 8.34 7.98 3kxzA1 PHE 383 HA -0.34 0.19 0.55 -0.75 4.62 4.27 3kxzA1 PHE 383 HB2 -0.13 0.06 0.05 -0.04 3.15 3.08 3kxzA1 PHE 383 HB3 -0.14 0.05 0.09 -0.04 3.06 3.01 3kxzA1 PHE 383 HD2 -0.03 -0.03 -0.10 -0.04 7.28 7.07 3kxzA1 PHE 383 HE2 0.01 0.00 -0.11 -0.04 7.38 7.24 3kxzA1 PHE 383 HZ -0.00 0.07 -0.16 -0.04 7.32 7.19 3kxzA1 GLY 384 H -0.13 0.10 -0.52 -0.55 8.43 7.34 3kxzA1 GLY 384 HA2 -0.10 0.07 0.37 -0.51 4.01 3.84 3kxzA1 GLY 384 HA3 -0.12 0.01 0.24 -0.51 4.01 3.62 3kxzA1 LEU 385 H -0.17 0.08 -0.19 -0.55 8.37 7.55 3kxzA1 LEU 385 HA -0.07 0.16 0.60 -0.75 4.35 4.28 3kxzA1 LEU 385 HB2 -0.10 0.04 -0.06 -0.04 1.64 1.48 3kxzA1 LEU 385 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 3kxzA1 LEU 385 HG -0.08 -0.11 -0.09 -0.04 1.64 1.32 3kxzA1 LEU 385 HD13 0.11 -0.00 -0.07 -0.04 0.93 0.92 3kxzA1 LEU 385 HD23 -0.09 0.02 -0.12 -0.04 0.89 0.66 3kxzA1 ALA 386 H -0.10 0.03 -0.52 -0.55 8.40 7.26 3kxzA1 ALA 386 HA -0.01 0.16 0.46 -0.75 4.34 4.20 3kxzA1 ALA 386 HB3 0.07 -0.02 0.06 -0.04 1.41 1.47 3kxzA1 ARG 387 H 0.11 0.43 0.28 -0.55 8.46 8.73 3kxzA1 ARG 387 HA 0.06 0.13 0.73 -0.75 4.34 4.50 3kxzA1 ARG 387 HB2 -0.01 -0.12 -0.12 -0.04 1.90 1.61 3kxzA1 ARG 387 HB3 -0.02 0.05 -0.09 -0.04 1.80 1.70 3kxzA1 ARG 387 HG2 -0.03 0.26 -0.76 -0.04 1.67 1.10 3kxzA1 ARG 387 HG3 -0.05 -0.07 -0.19 -0.04 1.67 1.32 3kxzA1 ARG 387 HD2 -0.01 -0.08 -0.03 -0.04 3.22 3.06 3kxzA1 ARG 387 HD3 -0.00 0.15 0.07 -0.04 3.22 3.40 3kxzA1 LEU 388 H -0.08 0.15 0.10 -0.55 8.37 8.00 3kxzA1 LEU 388 HA -0.70 0.24 0.81 -0.75 4.35 3.94 3kxzA1 LEU 388 HB2 -0.71 0.02 0.07 -0.04 1.64 0.98 3kxzA1 LEU 388 HB3 -0.21 -0.06 0.15 -0.04 1.64 1.48 3kxzA1 LEU 388 HG -0.25 -0.05 -0.37 -0.04 1.64 0.93 3kxzA1 LEU 388 HD13 -0.51 0.06 -0.02 -0.04 0.93 0.42 3kxzA1 LEU 388 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.66 3kxzA1 ILE 389 H -0.20 0.73 0.23 -0.55 8.25 8.47 3kxzA1 ILE 389 HA -0.06 0.15 0.93 -0.75 4.18 4.44 3kxzA1 ILE 389 HB -0.02 -0.15 -0.31 -0.04 1.89 1.38 3kxzA1 ILE 389 HG12 -0.04 0.09 -0.21 -0.04 1.49 1.29 3kxzA1 ILE 389 HG13 -0.05 0.04 0.11 -0.04 1.21 1.27 3kxzA1 ILE 389 HG23 0.01 0.02 -0.28 -0.04 0.93 0.64 3kxzA1 ILE 389 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.76 3kxzA1 GLU 390 H -0.06 0.22 0.05 -0.55 8.60 8.26 3kxzA1 GLU 390 HA -0.06 0.17 0.61 -0.75 4.29 4.25 3kxzA1 GLU 390 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.09 3kxzA1 GLU 390 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 3kxzA1 GLU 390 HG2 -0.07 0.03 -0.03 -0.04 2.34 2.24 3kxzA1 GLU 390 HG3 -0.08 0.01 -0.08 -0.04 2.34 2.15 3kxzA1 ASP 391 H -0.02 0.13 -0.03 -0.55 8.40 7.93 3kxzA1 ASP 391 HA -0.01 0.23 0.74 -0.75 4.63 4.83 3kxzA1 ASP 391 HB2 -0.01 0.07 0.16 -0.04 2.71 2.90 3kxzA1 ASP 391 HB3 -0.01 0.01 0.23 -0.04 2.70 2.89 3kxzA1 ASN 392 H -0.01 0.30 -0.60 -0.55 8.53 7.66 3kxzA1 ASN 392 HA 0.00 0.03 0.30 -0.75 4.76 4.34 3kxzA1 ASN 392 HB2 -0.00 -0.02 -0.28 -0.04 2.88 2.53 3kxzA1 ASN 392 HB3 -0.00 0.20 0.09 -0.04 2.79 3.04 3kxzA1 ASN 392 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.93 3kxzA1 ASN 392 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.68 3kxzA1 GLU 393 H 0.01 0.44 -0.64 -0.55 8.60 7.86 3kxzA1 GLU 393 HA 0.05 0.29 0.91 -0.75 4.29 4.78 3kxzA1 GLU 393 HB2 0.04 0.02 0.01 -0.04 2.09 2.11 3kxzA1 GLU 393 HB3 0.02 -0.07 -0.23 -0.04 1.99 1.67 3kxzA1 GLU 393 HG2 0.01 0.11 0.06 -0.04 2.34 2.48 3kxzA1 GLU 393 HG3 0.02 0.06 -0.08 -0.04 2.34 2.30 3kxzA1 THR 395 HA 0.13 0.02 0.41 -0.75 4.39 4.20 3kxzA1 THR 395 HB 0.05 -0.06 0.13 -0.04 4.32 4.40 3kxzA1 THR 395 HG23 0.06 0.04 -0.13 -0.04 1.22 1.15 3kxzA1 ALA 396 H 0.26 0.65 0.31 -0.55 8.40 9.07 3kxzA1 ALA 396 HA 0.12 -0.03 0.31 -0.75 4.34 3.99 3kxzA1 ALA 396 HB3 0.35 -0.02 0.05 -0.04 1.41 1.75 3kxzA1 ARG 397 H 0.10 0.06 0.14 -0.55 8.46 8.22 3kxzA1 ARG 397 HA 0.06 0.06 0.59 -0.75 4.34 4.30 3kxzA1 ARG 397 HB2 0.04 0.06 0.01 -0.04 1.90 1.97 3kxzA1 ARG 397 HB3 0.04 0.01 0.13 -0.04 1.80 1.94 3kxzA1 ARG 397 HG2 0.05 0.00 0.10 -0.04 1.67 1.78 3kxzA1 ARG 397 HG3 0.06 -0.07 0.07 -0.04 1.67 1.69 3kxzA1 ARG 397 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 3kxzA1 ARG 397 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 3kxzA1 GLU 398 H 0.06 0.13 0.21 -0.55 8.60 8.45 3kxzA1 GLU 398 HA 0.08 0.05 0.41 -0.75 4.29 4.08 3kxzA1 GLU 398 HB2 0.04 -0.04 0.14 -0.04 2.09 2.18 3kxzA1 GLU 398 HB3 0.04 -0.02 0.03 -0.04 1.99 2.01 3kxzA1 GLU 398 HG2 0.05 0.05 0.12 -0.04 2.34 2.52 3kxzA1 GLU 398 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 3kxzA1 GLY 399 H 0.07 0.17 0.18 -0.55 8.43 8.30 3kxzA1 GLY 399 HA2 0.04 -0.03 0.31 -0.51 4.01 3.82 3kxzA1 GLY 399 HA3 0.03 0.14 0.78 -0.51 4.01 4.45 3kxzA1 ALA 400 H 0.10 0.28 0.04 -0.55 8.40 8.27 3kxzA1 ALA 400 HA -0.03 0.04 0.66 -0.75 4.34 4.25 3kxzA1 ALA 400 HB3 0.14 0.00 0.03 -0.04 1.41 1.53 3kxzA1 LYS 401 H -0.16 0.17 0.18 -0.55 8.42 8.05 3kxzA1 LYS 401 HA 0.09 0.18 0.91 -0.75 4.32 4.74 3kxzA1 LYS 401 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.85 3kxzA1 LYS 401 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 3kxzA1 LYS 401 HG2 0.04 0.03 -0.12 -0.04 1.46 1.36 3kxzA1 LYS 401 HG3 0.01 0.11 -0.26 -0.04 1.46 1.28 3kxzA1 LYS 401 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 3kxzA1 LYS 401 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.59 3kxzA1 LYS 401 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 3kxzA1 LYS 401 HE3 0.01 0.07 -0.03 -0.04 2.99 3.00 3kxzA1 PHE 402 H 0.25 0.22 0.14 -0.55 8.34 8.39 3kxzA1 PHE 402 HA 0.09 0.22 0.86 -0.75 4.62 5.04 3kxzA1 PHE 402 HB2 0.16 -0.01 -0.12 -0.04 3.15 3.14 3kxzA1 PHE 402 HB3 0.18 0.05 -0.08 -0.04 3.06 3.18 3kxzA1 PHE 402 HD2 0.13 0.06 -0.18 -0.04 7.28 7.25 3kxzA1 PHE 402 HE2 -0.01 0.02 -0.13 -0.04 7.38 7.22 3kxzA1 PHE 402 HZ -0.17 -0.00 -0.08 -0.04 7.32 7.02 3kxzA1 PRO 403 HA 0.26 0.02 0.51 -0.51 4.44 4.72 3kxzA1 PRO 403 HB2 0.67 -0.08 0.06 -0.04 2.28 2.89 3kxzA1 PRO 403 HB3 0.21 0.05 0.09 -0.04 2.02 2.34 3kxzA1 PRO 403 HG2 0.35 0.03 0.05 -0.04 2.03 2.42 3kxzA1 PRO 403 HG3 0.10 0.06 0.04 -0.04 2.03 2.19 3kxzA1 PRO 403 HD2 0.38 0.18 0.20 -0.04 3.68 4.40 3kxzA1 PRO 403 HD3 0.13 0.14 0.12 -0.04 3.65 4.00 3kxzA1 ILE 404 H 0.18 0.18 0.27 -0.55 8.25 8.33 3kxzA1 ILE 404 HA 0.11 0.11 0.22 -0.75 4.18 3.86 3kxzA1 ILE 404 HB 0.05 -0.10 0.16 -0.04 1.89 1.96 3kxzA1 ILE 404 HG12 0.08 0.07 0.16 -0.04 1.49 1.76 3kxzA1 ILE 404 HG13 0.02 -0.06 0.03 -0.04 1.21 1.16 3kxzA1 ILE 404 HG23 -0.06 0.03 -0.15 -0.04 0.93 0.71 3kxzA1 ILE 404 HD13 0.04 0.01 -0.00 -0.04 0.88 0.89 3kxzA1 LYS 405 H 0.17 0.02 -0.22 -0.55 8.42 7.83 3kxzA1 LYS 405 HA -0.07 0.12 0.16 -0.75 4.32 3.78 3kxzA1 LYS 405 HB2 -0.28 -0.06 -0.01 -0.04 1.87 1.47 3kxzA1 LYS 405 HB3 -0.24 0.04 -0.05 -0.04 1.79 1.50 3kxzA1 LYS 405 HG2 -0.24 0.02 -0.10 -0.04 1.46 1.11 3kxzA1 LYS 405 HG3 -0.04 -0.14 -0.03 -0.04 1.46 1.21 3kxzA1 LYS 405 HD2 -0.05 -0.09 -0.05 -0.04 1.69 1.46 3kxzA1 LYS 405 HD3 0.05 0.18 -0.19 -0.04 1.68 1.68 3kxzA1 LYS 405 HE2 -0.07 -0.07 -0.15 -0.04 2.99 2.66 3kxzA1 LYS 405 HE3 -0.02 -0.16 -0.13 -0.04 2.99 2.63 3kxzA1 TRP 406 H 0.54 0.20 -0.42 -0.55 7.97 7.75 3kxzA1 TRP 406 HA 0.30 0.17 0.80 -0.75 4.62 5.14 3kxzA1 TRP 406 HB2 0.19 0.01 -0.00 -0.04 3.23 3.39 3kxzA1 TRP 406 HB3 0.23 0.02 0.01 -0.04 3.23 3.45 3kxzA1 TRP 406 HD1 0.17 0.16 0.08 -0.04 7.22 7.60 3kxzA1 TRP 406 HE1 0.09 -0.06 -0.06 -0.04 10.20 10.13 3kxzA1 TRP 406 HE3 0.14 -0.04 -0.09 -0.04 7.59 7.55 3kxzA1 TRP 406 HZ2 0.07 0.02 -0.03 -0.04 7.44 7.46 3kxzA1 TRP 406 HZ3 0.09 -0.03 -0.03 -0.04 7.13 7.12 3kxzA1 TRP 406 HH2 0.07 0.02 -0.02 -0.04 7.19 7.22 3kxzA1 THR 407 H 0.29 0.33 -0.20 -0.55 8.28 8.16 3kxzA1 THR 407 HA 0.22 -0.00 0.43 -0.75 4.39 4.29 3kxzA1 THR 407 HB 0.06 0.03 -0.05 -0.04 4.32 4.31 3kxzA1 THR 407 HG23 -0.11 0.03 -0.16 -0.04 1.22 0.94 3kxzA1 ALA 408 H -0.14 0.07 0.19 -0.55 8.40 7.98 3kxzA1 ALA 408 HA -2.12 0.23 0.48 -0.75 4.34 2.18 3kxzA1 ALA 408 HB3 -0.33 0.00 0.20 -0.04 1.41 1.24 3kxzA1 PRO 409 HA -0.40 0.08 0.37 -0.51 4.44 3.97 3kxzA1 PRO 409 HB2 -0.34 -0.00 0.12 -0.04 2.28 2.02 3kxzA1 PRO 409 HB3 -0.31 0.06 0.07 -0.04 2.02 1.81 3kxzA1 PRO 409 HG2 -0.58 0.16 0.10 -0.04 2.03 1.66 3kxzA1 PRO 409 HG3 -0.58 0.09 0.11 -0.04 2.03 1.60 3kxzA1 PRO 409 HD2 -1.33 0.12 0.21 -0.04 3.68 2.64 3kxzA1 PRO 409 HD3 -2.78 0.23 0.25 -0.04 3.65 1.31 3kxzA1 GLU 410 H -0.33 0.22 -0.06 -0.55 8.60 7.89 3kxzA1 GLU 410 HA -0.23 0.06 0.37 -0.75 4.29 3.74 3kxzA1 GLU 410 HB2 0.11 0.00 0.08 -0.04 2.09 2.25 3kxzA1 GLU 410 HB3 -0.03 0.08 0.13 -0.04 1.99 2.12 3kxzA1 GLU 410 HG2 -0.21 0.19 -0.15 -0.04 2.34 2.13 3kxzA1 GLU 410 HG3 -0.07 -0.03 -0.06 -0.04 2.34 2.15 3kxzA1 ALA 411 H -0.42 0.21 -0.45 -0.55 8.40 7.19 3kxzA1 ALA 411 HA -0.60 -0.02 0.47 -0.75 4.34 3.43 3kxzA1 ALA 411 HB3 -1.22 0.04 -0.01 -0.04 1.41 0.18 3kxzA1 ILE 412 H -0.36 0.44 -0.07 -0.55 8.25 7.71 3kxzA1 ILE 412 HA -0.12 0.02 0.39 -0.75 4.18 3.72 3kxzA1 ILE 412 HB -0.25 0.06 0.15 -0.04 1.89 1.80 3kxzA1 ILE 412 HG12 -0.05 -0.09 -0.06 -0.04 1.49 1.25 3kxzA1 ILE 412 HG13 -0.19 -0.00 -0.18 -0.04 1.21 0.79 3kxzA1 ILE 412 HG23 -0.11 -0.02 -0.16 -0.04 0.93 0.60 3kxzA1 ILE 412 HD13 -0.15 0.03 -0.09 -0.04 0.88 0.62 3kxzA1 ASN 413 H -0.40 0.72 0.03 -0.55 8.53 8.34 3kxzA1 ASN 413 HA -0.25 0.06 0.37 -0.75 4.76 4.18 3kxzA1 ASN 413 HB2 -0.94 0.02 0.04 -0.04 2.88 1.97 3kxzA1 ASN 413 HB3 -0.78 -0.02 -0.02 -0.04 2.79 1.93 3kxzA1 ASN 413 HD21 -0.22 0.01 -0.03 -0.04 7.03 6.75 3kxzA1 ASN 413 HD22 -0.37 -0.02 -0.08 -0.04 7.74 7.24 3kxzA1 TYR 414 H -0.34 0.29 -0.15 -0.55 8.29 7.54 3kxzA1 TYR 414 HA -0.05 0.20 0.95 -0.75 4.56 4.92 3kxzA1 TYR 414 HB2 -0.10 0.01 0.07 -0.04 3.06 3.00 3kxzA1 TYR 414 HB3 -0.05 -0.03 0.08 -0.04 2.98 2.94 3kxzA1 TYR 414 HD2 -0.08 0.05 -0.02 -0.04 7.15 7.07 3kxzA1 TYR 414 HE2 -0.06 -0.01 -0.03 -0.04 6.85 6.70 3kxzA1 GLY 415 H -0.13 0.24 -0.03 -0.55 8.43 7.96 3kxzA1 GLY 415 HA2 -0.04 0.20 0.37 -0.51 4.01 4.02 3kxzA1 GLY 415 HA3 0.07 0.10 0.57 -0.51 4.01 4.25 3kxzA1 THR 416 H -0.10 0.23 -0.05 -0.55 8.28 7.81 3kxzA1 THR 416 HA 0.05 0.20 0.86 -0.75 4.39 4.75 3kxzA1 THR 416 HB -0.01 -0.01 -0.09 -0.04 4.32 4.17 3kxzA1 THR 416 HG23 0.02 0.03 -0.16 -0.04 1.22 1.07 3kxzA1 PHE 417 H 0.21 0.31 0.23 -0.55 8.34 8.54 3kxzA1 PHE 417 HA -0.03 0.09 0.95 -0.75 4.62 4.87 3kxzA1 PHE 417 HB2 -0.03 0.09 0.04 -0.04 3.15 3.21 3kxzA1 PHE 417 HB3 -0.01 -0.03 -0.04 -0.04 3.06 2.93 3kxzA1 PHE 417 HD2 -0.08 -0.01 -0.09 -0.04 7.28 7.06 3kxzA1 PHE 417 HE2 -0.34 0.03 -0.09 -0.04 7.38 6.94 3kxzA1 PHE 417 HZ -1.58 0.03 -0.16 -0.04 7.32 5.57 3kxzA1 THR 418 H 0.12 0.09 0.23 -0.55 8.28 8.18 3kxzA1 THR 418 HA 0.10 0.33 0.58 -0.75 4.39 4.65 3kxzA1 THR 418 HB 0.06 0.03 0.28 -0.04 4.32 4.65 3kxzA1 THR 418 HG23 0.03 0.06 -0.19 -0.04 1.22 1.09 3kxzA1 ILE 419 H 0.09 0.35 0.20 -0.55 8.25 8.34 3kxzA1 ILE 419 HA 0.21 0.05 0.68 -0.75 4.18 4.36 3kxzA1 ILE 419 HB 0.13 0.18 0.17 -0.04 1.89 2.32 3kxzA1 ILE 419 HG12 0.25 0.02 0.09 -0.04 1.49 1.81 3kxzA1 ILE 419 HG13 0.36 -0.07 0.06 -0.04 1.21 1.53 3kxzA1 ILE 419 HG23 0.07 0.03 0.03 -0.04 0.93 1.03 3kxzA1 ILE 419 HD13 0.27 0.05 0.11 -0.04 0.88 1.26 3kxzA1 LYS 420 H 0.08 0.14 -0.07 -0.55 8.42 8.01 3kxzA1 LYS 420 HA 0.03 0.19 0.48 -0.75 4.32 4.27 3kxzA1 LYS 420 HB2 0.05 -0.11 -0.01 -0.04 1.87 1.77 3kxzA1 LYS 420 HB3 0.06 0.19 0.09 -0.04 1.79 2.09 3kxzA1 LYS 420 HG2 0.03 -0.13 0.02 -0.04 1.46 1.33 3kxzA1 LYS 420 HG3 0.02 0.02 -0.23 -0.04 1.46 1.24 3kxzA1 LYS 420 HD2 -0.01 0.25 0.02 -0.04 1.69 1.92 3kxzA1 LYS 420 HD3 -0.02 -0.15 -0.10 -0.04 1.68 1.37 3kxzA1 LYS 420 HE2 -0.00 -0.13 -0.03 -0.04 2.99 2.78 3kxzA1 LYS 420 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 3kxzA1 SER 421 H 0.12 0.02 -0.45 -0.55 8.46 7.60 3kxzA1 SER 421 HA 0.12 0.14 0.58 -0.75 4.49 4.57 3kxzA1 SER 421 HB2 -0.03 0.07 0.18 -0.04 3.95 4.13 3kxzA1 SER 421 HB3 0.16 0.12 0.32 -0.04 3.93 4.48 3kxzA1 ASP 422 H 0.25 0.27 -0.09 -0.55 8.40 8.29 3kxzA1 ASP 422 HA 0.35 0.02 0.62 -0.75 4.63 4.87 3kxzA1 ASP 422 HB2 0.40 0.19 0.26 -0.04 2.71 3.51 3kxzA1 ASP 422 HB3 0.45 0.01 0.03 -0.04 2.70 3.15 3kxzA1 VAL 423 H 0.19 0.43 -0.19 -0.55 8.24 8.11 3kxzA1 VAL 423 HA -0.03 -0.05 0.42 -0.75 4.13 3.72 3kxzA1 VAL 423 HB 0.00 0.19 0.20 -0.04 2.12 2.48 3kxzA1 VAL 423 HG13 -0.11 0.02 -0.07 -0.04 0.97 0.77 3kxzA1 VAL 423 HG23 -0.77 0.08 0.03 -0.04 0.95 0.25 3kxzA1 TRP 424 H 0.43 0.25 -0.29 -0.55 7.97 7.81 3kxzA1 TRP 424 HA 0.34 0.26 0.55 -0.75 4.62 5.01 3kxzA1 TRP 424 HB2 0.18 0.09 0.22 -0.04 3.23 3.69 3kxzA1 TRP 424 HB3 0.18 0.04 0.25 -0.04 3.23 3.66 3kxzA1 TRP 424 HD1 0.22 0.20 -0.54 -0.04 7.22 7.06 3kxzA1 TRP 424 HE1 -0.05 0.07 -0.32 -0.04 10.20 9.86 3kxzA1 TRP 424 HE3 0.20 0.12 0.10 -0.04 7.59 7.97 3kxzA1 TRP 424 HZ2 -0.25 -0.02 -0.03 -0.04 7.44 7.11 3kxzA1 TRP 424 HZ3 0.11 0.25 -0.17 -0.04 7.13 7.28 3kxzA1 TRP 424 HH2 -0.08 0.05 0.02 -0.04 7.19 7.14 3kxzA1 SER 425 H 0.55 0.24 -0.05 -0.55 8.46 8.66 3kxzA1 SER 425 HA 0.60 0.20 0.52 -0.75 4.49 5.07 3kxzA1 SER 425 HB2 0.41 -0.02 0.24 -0.04 3.95 4.54 3kxzA1 SER 425 HB3 0.43 0.22 0.14 -0.04 3.93 4.68 3kxzA1 PHE 426 H 0.50 0.50 -0.28 -0.55 8.34 8.51 3kxzA1 PHE 426 HA 0.21 -0.05 0.41 -0.75 4.62 4.42 3kxzA1 PHE 426 HB2 0.44 -0.03 0.06 -0.04 3.15 3.59 3kxzA1 PHE 426 HB3 0.18 0.23 0.13 -0.04 3.06 3.56 3kxzA1 PHE 426 HD2 0.08 0.04 -0.10 -0.04 7.28 7.26 3kxzA1 PHE 426 HE2 0.04 -0.01 -0.09 -0.04 7.38 7.28 3kxzA1 PHE 426 HZ 0.06 0.11 -0.06 -0.04 7.32 7.39 3kxzA1 GLY 427 H 0.15 0.54 -0.11 -0.55 8.43 8.47 3kxzA1 GLY 427 HA2 -0.40 -0.05 0.49 -0.51 4.01 3.54 3kxzA1 GLY 427 HA3 -0.51 0.19 0.36 -0.51 4.01 3.54 3kxzA1 ILE 428 H 0.32 0.48 -0.18 -0.55 8.25 8.32 3kxzA1 ILE 428 HA 0.23 -0.00 0.44 -0.75 4.18 4.10 3kxzA1 ILE 428 HB 0.32 0.15 0.18 -0.04 1.89 2.50 3kxzA1 ILE 428 HG12 0.27 0.21 0.07 -0.04 1.49 1.99 3kxzA1 ILE 428 HG13 0.24 0.09 0.10 -0.04 1.21 1.60 3kxzA1 ILE 428 HG23 -0.56 -0.04 -0.06 -0.04 0.93 0.23 3kxzA1 ILE 428 HD13 -0.26 -0.03 -0.02 -0.04 0.88 0.53 3kxzA1 LEU 429 H 0.19 0.55 -0.15 -0.55 8.37 8.41 3kxzA1 LEU 429 HA 0.24 -0.11 0.46 -0.75 4.35 4.19 3kxzA1 LEU 429 HB2 0.20 0.15 0.04 -0.04 1.64 1.99 3kxzA1 LEU 429 HB3 -0.19 0.16 0.11 -0.04 1.64 1.68 3kxzA1 LEU 429 HG 0.10 -0.16 -0.08 -0.04 1.64 1.47 3kxzA1 LEU 429 HD13 0.12 -0.01 -0.37 -0.04 0.93 0.63 3kxzA1 LEU 429 HD23 -0.03 0.00 -0.22 -0.04 0.89 0.60 3kxzA1 LEU 430 H -0.29 0.71 -0.13 -0.55 8.37 8.12 3kxzA1 LEU 430 HA -0.21 -0.05 0.30 -0.75 4.35 3.64 3kxzA1 LEU 430 HB2 -0.28 0.30 0.19 -0.04 1.64 1.81 3kxzA1 LEU 430 HB3 -0.18 -0.07 -0.02 -0.04 1.64 1.32 3kxzA1 LEU 430 HG -0.88 0.20 0.00 -0.04 1.64 0.92 3kxzA1 LEU 430 HD13 -0.19 -0.01 -0.06 -0.04 0.93 0.62 3kxzA1 LEU 430 HD23 -0.30 -0.03 -0.03 -0.04 0.89 0.49 3kxzA1 THR 431 H -0.02 0.44 -0.23 -0.55 8.28 7.92 3kxzA1 THR 431 HA -0.00 -0.00 0.45 -0.75 4.39 4.08 3kxzA1 THR 431 HB 0.01 -0.04 0.07 -0.04 4.32 4.32 3kxzA1 THR 431 HG23 0.18 0.05 0.08 -0.04 1.22 1.49 3kxzA1 GLU 432 H 0.03 0.44 -0.34 -0.55 8.60 8.18 3kxzA1 GLU 432 HA 0.05 0.11 0.29 -0.75 4.29 3.98 3kxzA1 GLU 432 HB2 0.17 0.16 0.25 -0.04 2.09 2.63 3kxzA1 GLU 432 HB3 0.11 -0.08 -0.00 -0.04 1.99 1.99 3kxzA1 GLU 432 HG2 0.18 -0.09 -0.03 -0.04 2.34 2.36 3kxzA1 GLU 432 HG3 0.20 0.25 -0.02 -0.04 2.34 2.72 3kxzA1 ILE 433 H -0.03 0.35 -0.51 -0.55 8.25 7.51 3kxzA1 ILE 433 HA -0.06 0.07 0.61 -0.75 4.18 4.04 3kxzA1 ILE 433 HB -0.07 0.14 0.13 -0.04 1.89 2.05 3kxzA1 ILE 433 HG12 -0.02 -0.03 -0.10 -0.04 1.49 1.30 3kxzA1 ILE 433 HG13 -0.03 0.09 -0.16 -0.04 1.21 1.06 3kxzA1 ILE 433 HG23 -0.07 0.01 -0.15 -0.04 0.93 0.67 3kxzA1 ILE 433 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 3kxzA1 VAL 434 H -0.06 0.39 0.04 -0.55 8.24 8.07 3kxzA1 VAL 434 HA -0.10 0.05 0.50 -0.75 4.13 3.82 3kxzA1 VAL 434 HB -0.01 0.08 -0.04 -0.04 2.12 2.11 3kxzA1 VAL 434 HG13 -0.03 -0.03 0.05 -0.04 0.97 0.92 3kxzA1 VAL 434 HG23 -0.01 0.04 0.10 -0.04 0.95 1.03 3kxzA1 THR 435 H -0.02 0.45 -0.24 -0.55 8.28 7.93 3kxzA1 THR 435 HA 0.06 0.17 0.56 -0.75 4.39 4.43 3kxzA1 THR 435 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 3kxzA1 THR 435 HG23 -0.00 0.04 -0.01 -0.04 1.22 1.21 3kxzA1 HIS 436 H -0.14 0.31 -0.80 -0.55 8.41 7.23 3kxzA1 HIS 436 HA 0.01 0.05 0.28 -0.75 4.63 4.21 3kxzA1 HIS 436 HB2 -0.01 0.01 -0.22 -0.04 3.26 3.00 3kxzA1 HIS 436 HB3 -0.02 0.09 0.05 -0.04 3.20 3.27 3kxzA1 HIS 436 HD2 -0.01 0.02 -0.08 -0.04 6.97 6.86 3kxzA1 HIS 436 HE1 -0.03 0.08 0.14 -0.04 7.75 7.90 3kxzA1 GLY 437 H 0.04 0.58 -0.06 -0.55 8.43 8.45 3kxzA1 GLY 437 HA2 0.09 -0.11 0.27 -0.51 4.01 3.74 3kxzA1 GLY 437 HA3 0.07 0.15 0.35 -0.51 4.01 4.08 3kxzA1 ARG 438 H 0.06 0.11 -0.36 -0.55 8.46 7.72 3kxzA1 ARG 438 HA 0.06 0.05 0.61 -0.75 4.34 4.31 3kxzA1 ARG 438 HB2 0.04 0.19 0.03 -0.04 1.90 2.12 3kxzA1 ARG 438 HB3 0.02 -0.06 -0.02 -0.04 1.80 1.70 3kxzA1 ARG 438 HG2 0.01 0.18 -0.10 -0.04 1.67 1.72 3kxzA1 ARG 438 HG3 0.02 -0.07 0.06 -0.04 1.67 1.64 3kxzA1 ARG 438 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 3kxzA1 ARG 438 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.12 3kxzA1 ILE 439 H 0.06 0.06 0.11 -0.55 8.25 7.93 3kxzA1 ILE 439 HA 0.11 0.04 0.37 -0.75 4.18 3.96 3kxzA1 ILE 439 HB 0.03 -0.04 -0.03 -0.04 1.89 1.82 3kxzA1 ILE 439 HG12 0.13 -0.01 0.04 -0.04 1.49 1.61 3kxzA1 ILE 439 HG13 0.08 -0.02 0.16 -0.04 1.21 1.39 3kxzA1 ILE 439 HG23 0.08 0.03 -0.01 -0.04 0.93 0.99 3kxzA1 ILE 439 HD13 0.06 -0.01 0.03 -0.04 0.88 0.92 3kxzA1 PRO 440 HA -0.24 0.06 0.46 -0.51 4.44 4.21 3kxzA1 PRO 440 HB2 -0.32 0.05 -0.08 -0.04 2.28 1.89 3kxzA1 PRO 440 HB3 -0.45 0.08 0.08 -0.04 2.02 1.69 3kxzA1 PRO 440 HG2 -0.80 -0.06 -0.00 -0.04 2.03 1.13 3kxzA1 PRO 440 HG3 -1.74 0.02 -0.05 -0.04 2.03 0.22 3kxzA1 PRO 440 HD2 -0.14 -0.01 0.18 -0.04 3.68 3.67 3kxzA1 PRO 440 HD3 -0.13 0.21 0.11 -0.04 3.65 3.80 3kxzA1 TYR 441 H -0.46 0.11 0.11 -0.55 8.29 7.50 3kxzA1 TYR 441 HA -0.08 0.01 0.31 -0.75 4.56 4.03 3kxzA1 TYR 441 HB2 -0.12 0.13 -0.01 -0.04 3.06 3.03 3kxzA1 TYR 441 HB3 -0.08 -0.05 0.07 -0.04 2.98 2.87 3kxzA1 TYR 441 HD2 -0.18 -0.00 -0.22 -0.04 7.15 6.71 3kxzA1 TYR 441 HE2 -0.22 0.17 -0.07 -0.04 6.85 6.68 3kxzA1 PRO 442 HA 0.01 0.00 0.28 -0.51 4.44 4.22 3kxzA1 PRO 442 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.20 3kxzA1 PRO 442 HB3 -0.00 0.07 0.06 -0.04 2.02 2.11 3kxzA1 PRO 442 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 3kxzA1 PRO 442 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 3kxzA1 PRO 442 HD2 -0.08 -0.04 0.15 -0.04 3.68 3.67 3kxzA1 PRO 442 HD3 -0.06 0.34 0.03 -0.04 3.65 3.91 3kxzA1 GLY 443 H 0.02 0.13 0.17 -0.55 8.43 8.20 3kxzA1 GLY 443 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 3kxzA1 GLY 443 HA3 0.01 0.09 0.40 -0.51 4.01 4.00 3kxzA1 MET 444 H 0.03 0.55 -0.20 -0.55 8.47 8.31 3kxzA1 MET 444 HA 0.00 0.10 0.86 -0.75 4.52 4.73 3kxzA1 MET 444 HB2 0.01 0.09 -0.01 -0.04 2.15 2.20 3kxzA1 MET 444 HB3 -0.02 -0.11 0.02 -0.04 2.03 1.87 3kxzA1 MET 444 HG2 0.02 -0.03 -0.17 -0.04 2.63 2.41 3kxzA1 MET 444 HG3 0.04 0.18 -0.35 -0.04 2.56 2.39 3kxzA1 MET 444 HE3 0.01 -0.01 -0.15 -0.04 2.10 1.91 3kxzA1 THR 445 H -0.02 0.07 0.17 -0.55 8.28 7.95 3kxzA1 THR 445 HA -0.01 0.19 0.67 -0.75 4.39 4.48 3kxzA1 THR 445 HB -0.01 -0.00 0.17 -0.04 4.32 4.44 3kxzA1 THR 445 HG23 -0.00 0.04 0.06 -0.04 1.22 1.28 3kxzA1 ASN 446 H -0.02 0.16 0.17 -0.55 8.53 8.30 3kxzA1 ASN 446 HA -0.09 0.14 0.47 -0.75 4.76 4.52 3kxzA1 ASN 446 HB2 -0.01 0.03 0.16 -0.04 2.88 3.03 3kxzA1 ASN 446 HB3 -0.02 0.03 0.05 -0.04 2.79 2.81 3kxzA1 ASN 446 HD21 0.06 0.02 0.06 -0.04 7.03 7.13 3kxzA1 ASN 446 HD22 0.03 0.04 0.08 -0.04 7.74 7.84 3kxzA1 PRO 447 HA -0.05 0.13 0.49 -0.51 4.44 4.50 3kxzA1 PRO 447 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.21 3kxzA1 PRO 447 HB3 -0.03 0.09 0.05 -0.04 2.02 2.10 3kxzA1 PRO 447 HG2 -0.01 0.08 0.06 -0.04 2.03 2.11 3kxzA1 PRO 447 HG3 -0.02 0.10 0.06 -0.04 2.03 2.13 3kxzA1 PRO 447 HD2 -0.02 0.00 0.07 -0.04 3.68 3.69 3kxzA1 PRO 447 HD3 -0.02 0.09 0.19 -0.04 3.65 3.87 3kxzA1 GLU 448 H -0.04 0.06 -0.32 -0.55 8.60 7.76 3kxzA1 GLU 448 HA -0.03 0.06 0.43 -0.75 4.29 4.00 3kxzA1 GLU 448 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 3kxzA1 GLU 448 HB3 -0.05 0.16 0.11 -0.04 1.99 2.17 3kxzA1 GLU 448 HG2 -0.02 0.06 -0.22 -0.04 2.34 2.12 3kxzA1 GLU 448 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 3kxzA1 VAL 449 H -0.13 0.45 -0.27 -0.55 8.24 7.73 3kxzA1 VAL 449 HA -0.23 0.01 0.28 -0.75 4.13 3.44 3kxzA1 VAL 449 HB -0.30 0.11 0.10 -0.04 2.12 1.99 3kxzA1 VAL 449 HG13 -0.74 -0.00 -0.22 -0.04 0.97 -0.03 3kxzA1 VAL 449 HG23 -0.54 0.05 -0.07 -0.04 0.95 0.34 3kxzA1 ILE 450 H -0.12 0.42 -0.18 -0.55 8.25 7.82 3kxzA1 ILE 450 HA -0.12 0.06 0.36 -0.75 4.18 3.73 3kxzA1 ILE 450 HB -0.07 0.04 0.17 -0.04 1.89 1.98 3kxzA1 ILE 450 HG12 -0.11 0.01 -0.00 -0.04 1.49 1.34 3kxzA1 ILE 450 HG13 -0.11 0.09 0.04 -0.04 1.21 1.19 3kxzA1 ILE 450 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 3kxzA1 ILE 450 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 3kxzA1 GLN 451 H -0.06 0.57 -0.13 -0.55 8.47 8.31 3kxzA1 GLN 451 HA -0.04 0.02 0.42 -0.75 4.36 4.00 3kxzA1 GLN 451 HB2 -0.02 0.11 0.20 -0.04 2.15 2.40 3kxzA1 GLN 451 HB3 -0.02 -0.04 0.00 -0.04 2.02 1.93 3kxzA1 GLN 451 HG2 -0.04 0.04 0.05 -0.04 2.40 2.41 3kxzA1 GLN 451 HG3 -0.02 -0.06 -0.01 -0.04 2.39 2.26 3kxzA1 GLN 451 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.88 3kxzA1 GLN 451 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.56 3kxzA1 ASN 452 H -0.01 0.59 -0.08 -0.55 8.53 8.49 3kxzA1 ASN 452 HA 0.08 -0.04 0.36 -0.75 4.76 4.41 3kxzA1 ASN 452 HB2 0.04 0.14 0.09 -0.04 2.88 3.11 3kxzA1 ASN 452 HB3 0.25 -0.04 -0.09 -0.04 2.79 2.87 3kxzA1 ASN 452 HD21 0.13 -0.04 -0.02 -0.04 7.03 7.06 3kxzA1 ASN 452 HD22 0.18 -0.05 -0.02 -0.04 7.74 7.82 3kxzA1 LEU 453 H -0.02 0.58 -0.18 -0.55 8.37 8.21 3kxzA1 LEU 453 HA 0.08 0.33 0.50 -0.75 4.35 4.51 3kxzA1 LEU 453 HB2 -0.05 0.06 0.12 -0.04 1.64 1.73 3kxzA1 LEU 453 HB3 0.04 -0.06 0.08 -0.04 1.64 1.65 3kxzA1 LEU 453 HG -0.04 0.17 0.03 -0.04 1.64 1.75 3kxzA1 LEU 453 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.88 3kxzA1 LEU 453 HD23 0.17 0.06 0.02 -0.04 0.89 1.10 3kxzA1 GLU 454 H -0.04 0.45 -0.28 -0.55 8.60 8.18 3kxzA1 GLU 454 HA -0.04 0.03 0.58 -0.75 4.29 4.10 3kxzA1 GLU 454 HB2 -0.05 0.14 0.25 -0.04 2.09 2.38 3kxzA1 GLU 454 HB3 -0.05 -0.09 0.04 -0.04 1.99 1.85 3kxzA1 GLU 454 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.24 3kxzA1 GLU 454 HG3 -0.08 0.03 0.02 -0.04 2.34 2.27 3kxzA1 ARG 455 H -0.09 0.40 -0.16 -0.55 8.46 8.06 3kxzA1 ARG 455 HA -0.13 0.04 0.55 -0.75 4.34 4.04 3kxzA1 ARG 455 HB2 -0.44 0.08 0.14 -0.04 1.90 1.64 3kxzA1 ARG 455 HB3 -0.45 -0.07 0.11 -0.04 1.80 1.35 3kxzA1 ARG 455 HG2 -0.12 -0.04 -0.01 -0.04 1.67 1.46 3kxzA1 ARG 455 HG3 -0.10 0.21 -0.05 -0.04 1.67 1.69 3kxzA1 ARG 455 HD2 -0.05 -0.05 -0.06 -0.04 3.22 3.02 3kxzA1 ARG 455 HD3 -0.10 -0.02 -0.04 -0.04 3.22 3.02 3kxzA1 GLY 456 H -0.04 0.30 -0.58 -0.55 8.43 7.56 3kxzA1 GLY 456 HA2 0.04 0.06 0.27 -0.51 4.01 3.86 3kxzA1 GLY 456 HA3 -0.02 0.05 0.68 -0.51 4.01 4.21 3kxzA1 TYR 457 H -0.02 0.37 -0.05 -0.55 8.29 8.04 3kxzA1 TYR 457 HA 0.05 0.03 0.57 -0.75 4.56 4.46 3kxzA1 TYR 457 HB2 0.02 0.02 -0.07 -0.04 3.06 2.99 3kxzA1 TYR 457 HB3 0.04 0.06 -0.10 -0.04 2.98 2.93 3kxzA1 TYR 457 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 3kxzA1 TYR 457 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.76 3kxzA1 ARG 458 H 0.17 0.11 0.09 -0.55 8.46 8.28 3kxzA1 ARG 458 HA -0.04 0.19 0.65 -0.75 4.34 4.39 3kxzA1 ARG 458 HB2 0.16 -0.02 -0.02 -0.04 1.90 1.97 3kxzA1 ARG 458 HB3 -0.13 -0.07 0.10 -0.04 1.80 1.66 3kxzA1 ARG 458 HG2 0.14 0.03 -0.32 -0.04 1.67 1.47 3kxzA1 ARG 458 HG3 0.21 0.01 -0.06 -0.04 1.67 1.78 3kxzA1 ARG 458 HD2 -0.35 -0.08 0.04 -0.04 3.22 2.79 3kxzA1 ARG 458 HD3 0.08 0.20 0.05 -0.04 3.22 3.51 3kxzA1 MET 459 H -0.61 0.14 0.05 -0.55 8.47 7.51 3kxzA1 MET 459 HA -0.10 -0.01 0.31 -0.75 4.52 3.97 3kxzA1 MET 459 HB2 -1.04 0.00 0.09 -0.04 2.15 1.16 3kxzA1 MET 459 HB3 -0.29 0.04 0.04 -0.04 2.03 1.77 3kxzA1 MET 459 HG2 -0.20 0.21 -0.02 -0.04 2.63 2.58 3kxzA1 MET 459 HG3 -0.70 -0.11 0.10 -0.04 2.56 1.80 3kxzA1 MET 459 HE3 -0.82 0.02 0.05 -0.04 2.10 1.30 3kxzA1 VAL 460 H -0.05 0.04 0.14 -0.55 8.24 7.82 3kxzA1 VAL 460 HA -0.01 0.03 0.39 -0.75 4.13 3.78 3kxzA1 VAL 460 HB -0.06 -0.02 0.02 -0.04 2.12 2.01 3kxzA1 VAL 460 HG13 -0.08 0.05 -0.09 -0.04 0.97 0.80 3kxzA1 VAL 460 HG23 -0.07 -0.00 0.05 -0.04 0.95 0.88 3kxzA1 ARG 461 H -0.23 0.04 0.12 -0.55 8.46 7.84 3kxzA1 ARG 461 HA -0.51 0.08 0.43 -0.75 4.34 3.59 3kxzA1 ARG 461 HB2 -0.27 -0.08 0.12 -0.04 1.90 1.63 3kxzA1 ARG 461 HB3 -0.36 0.09 -0.00 -0.04 1.80 1.48 3kxzA1 ARG 461 HG2 -1.70 0.02 0.04 -0.04 1.67 -0.01 3kxzA1 ARG 461 HG3 -0.73 -0.02 0.09 -0.04 1.67 0.98 3kxzA1 ARG 461 HD2 -0.23 -0.03 0.03 -0.04 3.22 2.95 3kxzA1 ARG 461 HD3 -0.28 0.01 0.01 -0.04 3.22 2.92 3kxzA1 PRO 462 HA -0.04 0.02 0.46 -0.51 4.44 4.37 3kxzA1 PRO 462 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.17 3kxzA1 PRO 462 HB3 -0.01 0.04 0.07 -0.04 2.02 2.07 3kxzA1 PRO 462 HG2 0.06 -0.02 0.07 -0.04 2.03 2.09 3kxzA1 PRO 462 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 3kxzA1 PRO 462 HD2 0.06 -0.01 0.17 -0.04 3.68 3.85 3kxzA1 PRO 462 HD3 0.14 0.28 0.17 -0.04 3.65 4.20 3kxzA1 ASP 463 H -0.03 0.09 0.12 -0.55 8.40 8.03 3kxzA1 ASP 463 HA -0.05 0.01 0.44 -0.75 4.63 4.28 3kxzA1 ASP 463 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 3kxzA1 ASP 463 HB3 -0.02 0.01 0.01 -0.04 2.70 2.66 3kxzA1 ASN 464 H -0.04 0.08 0.14 -0.55 8.53 8.18 3kxzA1 ASN 464 HA -0.03 -0.04 0.28 -0.75 4.76 4.22 3kxzA1 ASN 464 HB2 0.00 0.24 -0.06 -0.04 2.88 3.02 3kxzA1 ASN 464 HB3 -0.00 -0.04 0.15 -0.04 2.79 2.85 3kxzA1 ASN 464 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.87 3kxzA1 ASN 464 HD22 0.01 0.14 -0.15 -0.04 7.74 7.70 3kxzA1 CYS 465 H -0.05 0.26 -0.39 -0.55 8.50 7.77 3kxzA1 CYS 465 HA -0.02 0.18 0.71 -0.75 4.58 4.69 3kxzA1 CYS 465 HB2 -0.02 0.05 -0.14 -0.04 2.97 2.82 3kxzA1 CYS 465 HB3 -0.06 0.02 0.01 -0.04 2.97 2.91 3kxzA1 PRO 466 HA -0.06 0.04 0.46 -0.51 4.44 4.38 3kxzA1 PRO 466 HB2 -0.11 -0.17 0.07 -0.04 2.28 2.02 3kxzA1 PRO 466 HB3 -0.11 0.05 0.10 -0.04 2.02 2.02 3kxzA1 PRO 466 HG2 -0.05 0.04 0.09 -0.04 2.03 2.07 3kxzA1 PRO 466 HG3 -0.04 0.08 0.10 -0.04 2.03 2.13 3kxzA1 PRO 466 HD2 -0.02 0.06 0.22 -0.04 3.68 3.89 3kxzA1 PRO 466 HD3 -0.02 0.46 0.33 -0.04 3.65 4.38 3kxzA1 GLU 467 H -0.05 0.18 0.21 -0.55 8.60 8.39 3kxzA1 GLU 467 HA 0.03 0.14 0.35 -0.75 4.29 4.05 3kxzA1 GLU 467 HB2 -0.03 0.08 0.16 -0.04 2.09 2.26 3kxzA1 GLU 467 HB3 -0.03 -0.03 0.14 -0.04 1.99 2.03 3kxzA1 GLU 467 HG2 0.01 0.03 0.00 -0.04 2.34 2.35 3kxzA1 GLU 467 HG3 0.03 -0.03 -0.16 -0.04 2.34 2.15 3kxzA1 GLU 468 H -0.12 0.12 -0.11 -0.55 8.60 7.94 3kxzA1 GLU 468 HA -0.03 0.08 0.39 -0.75 4.29 3.98 3kxzA1 GLU 468 HB2 -0.50 0.00 0.02 -0.04 2.09 1.57 3kxzA1 GLU 468 HB3 -0.44 0.05 0.00 -0.04 1.99 1.57 3kxzA1 GLU 468 HG2 -0.06 0.03 0.03 -0.04 2.34 2.29 3kxzA1 GLU 468 HG3 -0.12 -0.06 0.05 -0.04 2.34 2.17 3kxzA1 LEU 469 H -0.13 0.17 -0.45 -0.55 8.37 7.41 3kxzA1 LEU 469 HA 0.14 0.06 0.52 -0.75 4.35 4.32 3kxzA1 LEU 469 HB2 -0.07 -0.06 0.04 -0.04 1.64 1.52 3kxzA1 LEU 469 HB3 -0.02 0.22 0.04 -0.04 1.64 1.84 3kxzA1 LEU 469 HG -0.02 -0.00 -0.17 -0.04 1.64 1.41 3kxzA1 LEU 469 HD13 0.13 -0.01 0.01 -0.04 0.93 1.02 3kxzA1 LEU 469 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3kxzA1 TYR 470 H 0.09 0.41 -0.14 -0.55 8.29 8.10 3kxzA1 TYR 470 HA -0.12 0.07 0.43 -0.75 4.56 4.19 3kxzA1 TYR 470 HB2 -0.05 0.05 0.01 -0.04 3.06 3.03 3kxzA1 TYR 470 HB3 -0.04 0.07 0.14 -0.04 2.98 3.10 3kxzA1 TYR 470 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.04 3kxzA1 TYR 470 HE2 0.09 0.08 -0.14 -0.04 6.85 6.84 3kxzA1 GLN 471 H 0.03 0.53 -0.11 -0.55 8.47 8.37 3kxzA1 GLN 471 HA -0.17 0.07 0.42 -0.75 4.36 3.92 3kxzA1 GLN 471 HB2 0.03 0.07 0.09 -0.04 2.15 2.30 3kxzA1 GLN 471 HB3 -0.00 -0.02 0.00 -0.04 2.02 1.96 3kxzA1 GLN 471 HG2 0.08 0.11 0.02 -0.04 2.40 2.57 3kxzA1 GLN 471 HG3 0.04 -0.03 -0.01 -0.04 2.39 2.35 3kxzA1 GLN 471 HE21 0.20 0.03 -0.06 -0.04 6.97 7.09 3kxzA1 GLN 471 HE22 0.23 -0.01 -0.04 -0.04 7.69 7.83 3kxzA1 LEU 472 H -0.01 0.37 -0.28 -0.55 8.37 7.91 3kxzA1 LEU 472 HA -0.04 0.02 0.54 -0.75 4.35 4.11 3kxzA1 LEU 472 HB2 0.19 0.07 0.14 -0.04 1.64 2.00 3kxzA1 LEU 472 HB3 0.05 0.14 0.10 -0.04 1.64 1.89 3kxzA1 LEU 472 HG -0.02 -0.01 -0.09 -0.04 1.64 1.48 3kxzA1 LEU 472 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 3kxzA1 LEU 472 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.77 3kxzA1 MET 473 H -0.30 0.49 -0.26 -0.55 8.47 7.85 3kxzA1 MET 473 HA -0.75 -0.03 0.50 -0.75 4.52 3.49 3kxzA1 MET 473 HB2 -0.43 0.13 0.26 -0.04 2.15 2.07 3kxzA1 MET 473 HB3 -1.04 0.09 0.02 -0.04 2.03 1.06 3kxzA1 MET 473 HG2 -1.14 -0.01 0.02 -0.04 2.63 1.46 3kxzA1 MET 473 HG3 -0.48 -0.04 0.11 -0.04 2.56 2.11 3kxzA1 MET 473 HE3 -0.08 -0.03 -0.30 -0.04 2.10 1.65 3kxzA1 ARG 474 H -0.50 0.17 -0.55 -0.55 8.46 7.03 3kxzA1 ARG 474 HA -0.34 0.05 0.35 -0.75 4.34 3.65 3kxzA1 ARG 474 HB2 -0.23 0.27 0.26 -0.04 1.90 2.16 3kxzA1 ARG 474 HB3 -0.12 -0.06 -0.06 -0.04 1.80 1.53 3kxzA1 ARG 474 HG2 -0.70 0.09 -0.05 -0.04 1.67 0.96 3kxzA1 ARG 474 HG3 -0.31 -0.11 -0.07 -0.04 1.67 1.14 3kxzA1 ARG 474 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3kxzA1 ARG 474 HD3 0.01 0.02 -0.03 -0.04 3.22 3.19 3kxzA1 LEU 475 H -0.21 0.38 -0.07 -0.55 8.37 7.92 3kxzA1 LEU 475 HA -0.07 0.03 0.47 -0.75 4.35 4.03 3kxzA1 LEU 475 HB2 -0.10 0.15 0.21 -0.04 1.64 1.86 3kxzA1 LEU 475 HB3 -0.07 -0.02 0.03 -0.04 1.64 1.53 3kxzA1 LEU 475 HG -0.05 0.00 0.08 -0.04 1.64 1.63 3kxzA1 LEU 475 HD13 -0.04 0.02 0.03 -0.04 0.93 0.90 3kxzA1 LEU 475 HD23 0.05 -0.03 0.03 -0.04 0.89 0.90 3kxzA1 CYS 476 H -0.37 0.35 -0.32 -0.55 8.50 7.61 3kxzA1 CYS 476 HA -0.07 -0.03 0.28 -0.75 4.58 4.00 3kxzA1 CYS 476 HB2 -0.88 0.19 0.11 -0.04 2.97 2.35 3kxzA1 CYS 476 HB3 -0.15 0.12 0.13 -0.04 2.97 3.04 3kxzA1 TRP 477 H -0.16 0.37 -1.01 -0.55 7.97 6.62 3kxzA1 TRP 477 HA -0.56 0.13 0.77 -0.75 4.62 4.20 3kxzA1 TRP 477 HB2 -0.34 0.07 0.08 -0.04 3.23 3.00 3kxzA1 TRP 477 HB3 -0.60 -0.06 0.13 -0.04 3.23 2.65 3kxzA1 TRP 477 HD1 -1.70 0.11 -0.25 -0.04 7.22 5.33 3kxzA1 TRP 477 HE1 -0.68 0.01 -0.02 -0.04 10.20 9.47 3kxzA1 TRP 477 HE3 -0.32 -0.01 -0.09 -0.04 7.59 7.13 3kxzA1 TRP 477 HZ2 -0.31 -0.02 -0.41 -0.04 7.44 6.66 3kxzA1 TRP 477 HZ3 -0.27 0.07 -0.09 -0.04 7.13 6.80 3kxzA1 TRP 477 HH2 -0.21 -0.02 -0.06 -0.04 7.19 6.86 3kxzA1 LYS 478 H 0.15 0.38 -0.23 -0.55 8.42 8.17 3kxzA1 LYS 478 HA 0.15 -0.02 0.41 -0.75 4.32 4.11 3kxzA1 LYS 478 HB2 0.12 0.03 -0.16 -0.04 1.87 1.82 3kxzA1 LYS 478 HB3 0.09 -0.19 -0.04 -0.04 1.79 1.61 3kxzA1 LYS 478 HG2 0.03 0.21 0.17 -0.04 1.46 1.83 3kxzA1 LYS 478 HG3 0.02 0.15 -0.16 -0.04 1.46 1.43 3kxzA1 LYS 478 HD2 0.04 -0.11 0.03 -0.04 1.69 1.60 3kxzA1 LYS 478 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 3kxzA1 LYS 478 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.94 3kxzA1 LYS 478 HE3 -0.01 0.09 0.05 -0.04 2.99 3.07 3kxzA1 GLU 479 H 0.13 0.08 0.15 -0.55 8.60 8.42 3kxzA1 GLU 479 HA 0.16 0.14 0.46 -0.75 4.29 4.29 3kxzA1 GLU 479 HB2 0.09 0.08 0.16 -0.04 2.09 2.37 3kxzA1 GLU 479 HB3 0.07 -0.11 0.13 -0.04 1.99 2.03 3kxzA1 GLU 479 HG2 0.04 -0.02 -0.00 -0.04 2.34 2.32 3kxzA1 GLU 479 HG3 0.05 -0.05 -0.13 -0.04 2.34 2.16 3kxzA1 ARG 480 H 0.07 0.05 -0.10 -0.55 8.46 7.93 3kxzA1 ARG 480 HA 0.04 0.19 0.67 -0.75 4.34 4.49 3kxzA1 ARG 480 HB2 0.03 -0.01 0.10 -0.04 1.90 1.99 3kxzA1 ARG 480 HB3 0.02 -0.08 -0.01 -0.04 1.80 1.70 3kxzA1 ARG 480 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 3kxzA1 ARG 480 HG3 0.03 -0.01 -0.04 -0.04 1.67 1.61 3kxzA1 ARG 480 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 3kxzA1 ARG 480 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 3kxzA1 PRO 481 HA 0.09 0.18 0.31 -0.51 4.44 4.50 3kxzA1 PRO 481 HB2 0.02 0.00 -0.00 -0.04 2.28 2.26 3kxzA1 PRO 481 HB3 0.03 -0.07 0.00 -0.04 2.02 1.94 3kxzA1 PRO 481 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 3kxzA1 PRO 481 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 3kxzA1 PRO 481 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 3kxzA1 PRO 481 HD3 0.03 0.45 0.37 -0.04 3.65 4.46 3kxzA1 GLU 482 H 0.02 0.09 -0.30 -0.55 8.60 7.87 3kxzA1 GLU 482 HA 0.00 0.08 0.32 -0.75 4.29 3.94 3kxzA1 GLU 482 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 3kxzA1 GLU 482 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 3kxzA1 GLU 482 HG2 0.00 0.05 -0.17 -0.04 2.34 2.18 3kxzA1 GLU 482 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.25 3kxzA1 ASP 483 H 0.03 0.50 -0.55 -0.55 8.40 7.83 3kxzA1 ASP 483 HA -0.02 0.09 0.59 -0.75 4.63 4.53 3kxzA1 ASP 483 HB2 0.03 0.15 0.05 -0.04 2.71 2.91 3kxzA1 ASP 483 HB3 0.01 -0.02 0.09 -0.04 2.70 2.73 3kxzA1 ARG 484 H 0.02 0.33 -0.22 -0.55 8.46 8.04 3kxzA1 ARG 484 HA -0.02 0.19 0.64 -0.75 4.34 4.40 3kxzA1 ARG 484 HB2 0.03 -0.02 0.15 -0.04 1.90 2.02 3kxzA1 ARG 484 HB3 0.02 -0.02 0.05 -0.04 1.80 1.80 3kxzA1 ARG 484 HG2 0.14 0.07 -0.08 -0.04 1.67 1.76 3kxzA1 ARG 484 HG3 0.12 -0.05 -0.08 -0.04 1.67 1.62 3kxzA1 ARG 484 HD2 0.17 -0.15 0.07 -0.04 3.22 3.27 3kxzA1 ARG 484 HD3 0.32 0.15 0.06 -0.04 3.22 3.71 3kxzA1 PRO 485 HA -0.14 0.08 0.35 -0.51 4.44 4.21 3kxzA1 PRO 485 HB2 -0.03 -0.06 0.05 -0.04 2.28 2.20 3kxzA1 PRO 485 HB3 -0.26 0.05 0.07 -0.04 2.02 1.83 3kxzA1 PRO 485 HG2 -0.07 0.00 -0.09 -0.04 2.03 1.83 3kxzA1 PRO 485 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.99 3kxzA1 PRO 485 HD2 -0.07 0.09 -0.01 -0.04 3.68 3.65 3kxzA1 PRO 485 HD3 -0.07 0.21 0.06 -0.04 3.65 3.81 3kxzA1 THR 486 H -0.07 0.06 0.17 -0.55 8.28 7.90 3kxzA1 THR 486 HA -0.11 0.21 0.59 -0.75 4.39 4.32 3kxzA1 THR 486 HB 0.03 -0.05 0.17 -0.04 4.32 4.43 3kxzA1 THR 486 HG23 -0.01 0.06 0.07 -0.04 1.22 1.29 3kxzA1 PHE 487 H 0.05 0.23 0.16 -0.55 8.34 8.23 3kxzA1 PHE 487 HA -0.12 0.15 0.51 -0.75 4.62 4.40 3kxzA1 PHE 487 HB2 -0.06 0.00 0.01 -0.04 3.15 3.07 3kxzA1 PHE 487 HB3 -0.14 0.18 0.04 -0.04 3.06 3.10 3kxzA1 PHE 487 HD2 -0.29 -0.01 0.02 -0.04 7.28 6.96 3kxzA1 PHE 487 HE2 -0.19 0.02 -0.02 -0.04 7.38 7.14 3kxzA1 PHE 487 HZ 0.07 -0.02 -0.43 -0.04 7.32 6.90 3kxzA1 ASP 488 H 0.09 0.09 -0.16 -0.55 8.40 7.87 3kxzA1 ASP 488 HA 0.04 0.14 0.49 -0.75 4.63 4.56 3kxzA1 ASP 488 HB2 0.06 0.03 0.09 -0.04 2.71 2.85 3kxzA1 ASP 488 HB3 0.06 0.01 0.00 -0.04 2.70 2.73 3kxzA1 TYR 489 H 0.13 0.08 -0.29 -0.55 8.29 7.66 3kxzA1 TYR 489 HA -0.04 0.10 0.52 -0.75 4.56 4.38 3kxzA1 TYR 489 HB2 -0.04 -0.03 0.10 -0.04 3.06 3.05 3kxzA1 TYR 489 HB3 -0.07 0.15 0.10 -0.04 2.98 3.12 3kxzA1 TYR 489 HD2 -0.06 0.02 -0.09 -0.04 7.15 6.98 3kxzA1 TYR 489 HE2 -0.05 0.03 -0.02 -0.04 6.85 6.76 3kxzA1 LEU 490 H 0.05 0.36 -0.24 -0.55 8.37 7.99 3kxzA1 LEU 490 HA -0.09 0.05 0.37 -0.75 4.35 3.93 3kxzA1 LEU 490 HB2 -0.04 0.07 0.13 -0.04 1.64 1.76 3kxzA1 LEU 490 HB3 0.06 -0.00 -0.02 -0.04 1.64 1.64 3kxzA1 LEU 490 HG -0.01 0.17 -0.02 -0.04 1.64 1.73 3kxzA1 LEU 490 HD13 -0.29 -0.01 -0.11 -0.04 0.93 0.48 3kxzA1 LEU 490 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 3kxzA1 ARG 491 H -0.02 0.52 -0.20 -0.55 8.46 8.20 3kxzA1 ARG 491 HA 0.00 0.02 0.41 -0.75 4.34 4.02 3kxzA1 ARG 491 HB2 0.00 -0.01 -0.04 -0.04 1.90 1.81 3kxzA1 ARG 491 HB3 -0.01 0.04 0.14 -0.04 1.80 1.94 3kxzA1 ARG 491 HG2 -0.00 -0.02 -0.35 -0.04 1.67 1.26 3kxzA1 ARG 491 HG3 0.03 0.06 0.01 -0.04 1.67 1.74 3kxzA1 ARG 491 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.17 3kxzA1 ARG 491 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 3kxzA1 SER 492 H -0.11 0.49 -0.22 -0.55 8.46 8.08 3kxzA1 SER 492 HA -0.10 0.00 0.29 -0.75 4.49 3.93 3kxzA1 SER 492 HB2 -0.08 -0.02 0.11 -0.04 3.95 3.92 3kxzA1 SER 492 HB3 -0.20 0.10 0.22 -0.04 3.93 4.01 3kxzA1 VAL 493 H -0.42 0.57 -0.12 -0.55 8.24 7.72 3kxzA1 VAL 493 HA -0.41 0.02 0.47 -0.75 4.13 3.46 3kxzA1 VAL 493 HB -0.51 0.09 0.14 -0.04 2.12 1.80 3kxzA1 VAL 493 HG13 -0.96 -0.02 -0.10 -0.04 0.97 -0.15 3kxzA1 VAL 493 HG23 -0.79 0.04 0.05 -0.04 0.95 0.20 3kxzA1 LEU 494 H -0.24 0.69 -0.07 -0.55 8.37 8.20 3kxzA1 LEU 494 HA -0.18 -0.05 0.39 -0.75 4.35 3.76 3kxzA1 LEU 494 HB2 0.02 0.12 0.20 -0.04 1.64 1.93 3kxzA1 LEU 494 HB3 0.12 -0.01 0.01 -0.04 1.64 1.72 3kxzA1 LEU 494 HG -0.04 0.02 0.05 -0.04 1.64 1.63 3kxzA1 LEU 494 HD13 0.27 -0.02 -0.30 -0.04 0.93 0.83 3kxzA1 LEU 494 HD23 0.15 -0.02 -0.00 -0.04 0.89 0.98 3kxzA1 GLU 495 H -0.05 0.81 -0.08 -0.55 8.60 8.73 3kxzA1 GLU 495 HA 0.03 -0.01 0.44 -0.75 4.29 4.00 3kxzA1 GLU 495 HB2 -0.07 0.14 0.10 -0.04 2.09 2.22 3kxzA1 GLU 495 HB3 -0.11 -0.04 -0.01 -0.04 1.99 1.78 3kxzA1 GLU 495 HG2 0.19 -0.04 0.01 -0.04 2.34 2.46 3kxzA1 GLU 495 HG3 0.09 0.04 0.03 -0.04 2.34 2.45 3kxzA1 ASP 496 H -0.17 0.44 -0.28 -0.55 8.40 7.84 3kxzA1 ASP 496 HA -0.12 0.01 0.54 -0.75 4.63 4.30 3kxzA1 ASP 496 HB2 -0.20 0.19 0.29 -0.04 2.71 2.94 3kxzA1 ASP 496 HB3 -0.02 -0.08 -0.01 -0.04 2.70 2.56 3kxzA1 PHE 497 H -0.05 0.60 -0.01 -0.55 8.34 8.33 3kxzA1 PHE 497 HA -0.02 -0.01 0.31 -0.75 4.62 4.16 3kxzA1 PHE 497 HB2 0.05 0.14 0.19 -0.04 3.15 3.49 3kxzA1 PHE 497 HB3 0.04 -0.07 -0.05 -0.04 3.06 2.94 3kxzA1 PHE 497 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.15 3kxzA1 PHE 497 HE2 -0.03 0.01 -0.09 -0.04 7.38 7.23 3kxzA1 PHE 497 HZ -0.02 0.04 -0.06 -0.04 7.32 7.23 3kxzA1 PHE 498 H 0.20 0.54 -0.15 -0.55 8.34 8.37 3kxzA1 PHE 498 HA 0.06 0.04 0.50 -0.75 4.62 4.47 3kxzA1 PHE 498 HB2 0.04 0.05 0.20 -0.04 3.15 3.40 3kxzA1 PHE 498 HB3 0.07 -0.04 -0.01 -0.04 3.06 3.03 3kxzA1 PHE 498 HD2 0.03 0.03 -0.15 -0.04 7.28 7.16 3kxzA1 PHE 498 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.28 3kxzA1 PHE 498 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 3kxzA1 THR 499 H -0.39 0.39 -0.33 -0.55 8.28 7.40 3kxzA1 THR 499 HA -0.25 0.06 0.70 -0.75 4.39 4.15 3kxzA1 THR 499 HB -0.15 -0.09 0.09 -0.04 4.32 4.13 3kxzA1 THR 499 HG23 -0.47 0.01 0.06 -0.04 1.22 0.78 3kxzA1 ALA 500 H -0.01 0.34 -0.46 -0.55 8.40 7.72 3kxzA1 ALA 500 HA -0.01 0.09 0.59 -0.75 4.34 4.26 3kxzA1 ALA 500 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 3kxzA1 THR 501 H 0.04 0.28 -0.84 -0.55 8.28 7.22 3kxzA1 THR 501 HA 0.02 0.17 0.54 -0.75 4.39 4.37 3kxzA1 THR 501 HB 0.04 -0.08 0.07 -0.04 4.32 4.31 3kxzA1 THR 501 HG23 0.03 0.05 -0.23 -0.04 1.22 1.04