============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 3 1.040 -54.729 -30.194 40.053 -99.200 -91.000 TRP6 3 1.020 -54.031 -28.594 38.466 -99.200 -91.000 TYR 24 0.840 -53.845 -17.033 34.444 -99.200 -91.000 PHE 45 1.000 -26.038 49.602 7.180 -99.200 -91.000 TRP 49 1.040 -14.388 57.033 4.959 -99.200 -91.000 TRP6 49 1.020 -14.683 55.121 6.309 -99.200 -91.000 HIS 56 0.900 -15.955 69.085 -5.605 -99.200 -91.000 HIS 60 0.900 -12.054 66.384 -16.234 -99.200 -91.000 PHE 95 1.000 4.205 74.785 1.310 -99.200 -91.000 PHE 97 1.000 -1.405 84.360 0.988 -99.200 -91.000 TYR 98 0.840 0.062 81.550 -5.036 -99.200 -91.000 TRP 113 1.040 -13.020 84.933 -7.992 -99.200 -91.000 TRP6 113 1.020 -12.088 87.013 -8.603 -99.200 -91.000 PHE 120 1.000 -8.057 76.856 5.343 -99.200 -91.000 PHE 137 1.000 14.419 75.944 22.285 -99.200 -91.000 PHE 150 1.000 -0.297 69.713 0.344 -99.200 -91.000 PHE 154 1.000 2.560 71.277 10.590 -99.200 -91.000 TYR 155 0.840 -2.885 74.394 9.585 -99.200 -91.000 PHE 156 1.000 -8.425 68.180 10.265 -99.200 -91.000 TYR 160 0.840 -5.233 63.657 20.283 -99.200 -91.000 PHE 165 1.000 -6.743 82.490 15.539 -99.200 -91.000 PHE 171 1.000 -17.685 75.474 16.693 -99.200 -91.000 HIS 172 0.900 -14.675 73.001 20.176 -99.200 -91.000 PHE 174 1.000 -9.251 65.382 16.709 -99.200 -91.000 TYR 175 0.840 -9.177 60.169 11.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kr6A12 MET 292 HA 0.06 0.01 0.23 -0.75 4.52 4.07 2kr6A12 MET 292 HB2 0.03 0.02 -0.02 -0.04 2.15 2.14 2kr6A12 MET 292 HB3 0.04 0.06 0.07 -0.04 2.03 2.15 2kr6A12 MET 292 HG2 0.05 -0.21 0.11 -0.04 2.63 2.54 2kr6A12 MET 292 HG3 0.03 0.05 -0.03 -0.04 2.56 2.56 2kr6A12 MET 292 HE3 0.03 -0.01 0.04 -0.04 2.10 2.13 2kr6A12 VAL 293 H 0.08 0.31 0.12 -0.55 8.24 8.21 2kr6A12 VAL 293 HA 0.06 0.09 0.43 -0.75 4.13 3.94 2kr6A12 VAL 293 HB 0.07 0.03 0.06 -0.04 2.12 2.24 2kr6A12 VAL 293 HG13 0.04 0.02 0.06 -0.04 0.97 1.06 2kr6A12 VAL 293 HG23 0.10 0.01 -0.01 -0.04 0.95 1.01 2kr6A12 TRP 294 H 0.26 0.19 -0.22 -0.55 7.97 7.65 2kr6A12 TRP 294 HA -0.00 0.11 0.46 -0.75 4.62 4.44 2kr6A12 TRP 294 HB2 0.00 0.03 0.07 -0.04 3.23 3.28 2kr6A12 TRP 294 HB3 -0.00 0.03 0.01 -0.04 3.23 3.23 2kr6A12 TRP 294 HD1 -0.00 -0.01 0.06 -0.04 7.22 7.23 2kr6A12 TRP 294 HE1 -0.00 0.02 -0.01 -0.04 10.20 10.16 2kr6A12 TRP 294 HE3 -0.00 0.01 -0.05 -0.04 7.59 7.50 2kr6A12 TRP 294 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.37 2kr6A12 TRP 294 HZ3 -0.01 0.03 -0.03 -0.04 7.13 7.08 2kr6A12 TRP 294 HH2 -0.02 0.00 -0.04 -0.04 7.19 7.10 2kr6A12 LEU 295 H 0.08 0.16 -0.32 -0.55 8.37 7.75 2kr6A12 LEU 295 HA -0.34 0.08 0.45 -0.75 4.35 3.78 2kr6A12 LEU 295 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.71 2kr6A12 LEU 295 HB3 -0.05 0.07 0.01 -0.04 1.64 1.63 2kr6A12 LEU 295 HG -0.18 -0.01 0.05 -0.04 1.64 1.46 2kr6A12 LEU 295 HD13 -0.10 0.00 -0.00 -0.04 0.93 0.79 2kr6A12 LEU 295 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.79 2kr6A12 VAL 296 H -0.01 0.47 -0.07 -0.55 8.24 8.09 2kr6A12 VAL 296 HA -0.04 0.07 0.45 -0.75 4.13 3.85 2kr6A12 VAL 296 HB -0.00 0.01 0.08 -0.04 2.12 2.17 2kr6A12 VAL 296 HG13 0.02 0.01 -0.00 -0.04 0.97 0.96 2kr6A12 VAL 296 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.91 2kr6A12 ASN 297 H 0.00 0.27 -0.44 -0.55 8.53 7.81 2kr6A12 ASN 297 HA 0.01 0.06 0.43 -0.75 4.76 4.50 2kr6A12 ASN 297 HB2 0.11 0.03 0.24 -0.04 2.88 3.22 2kr6A12 ASN 297 HB3 0.09 -0.04 -0.03 -0.04 2.79 2.77 2kr6A12 ASN 297 HD21 0.14 -0.03 -0.03 -0.04 7.03 7.06 2kr6A12 ASN 297 HD22 0.08 -0.04 -0.03 -0.04 7.74 7.70 2kr6A12 MET 298 H -0.15 0.46 -0.12 -0.55 8.47 8.11 2kr6A12 MET 298 HA -0.07 0.02 0.41 -0.75 4.52 4.13 2kr6A12 MET 298 HB2 -0.36 0.08 0.14 -0.04 2.15 1.97 2kr6A12 MET 298 HB3 -0.21 -0.05 -0.03 -0.04 2.03 1.71 2kr6A12 MET 298 HG2 -0.09 -0.05 0.01 -0.04 2.63 2.46 2kr6A12 MET 298 HG3 -0.70 0.20 0.10 -0.04 2.56 2.12 2kr6A12 MET 298 HE3 0.24 -0.00 -0.03 -0.04 2.10 2.27 2kr6A12 ALA 299 H -0.12 0.42 -0.20 -0.55 8.40 7.94 2kr6A12 ALA 299 HA -0.08 -0.00 0.35 -0.75 4.34 3.85 2kr6A12 ALA 299 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 2kr6A12 GLU 300 H -0.04 0.37 -0.27 -0.55 8.60 8.12 2kr6A12 GLU 300 HA -0.02 0.03 0.50 -0.75 4.29 4.05 2kr6A12 GLU 300 HB2 -0.01 0.16 0.17 -0.04 2.09 2.37 2kr6A12 GLU 300 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 2kr6A12 GLU 300 HG2 -0.01 -0.01 0.11 -0.04 2.34 2.39 2kr6A12 GLU 300 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.29 2kr6A12 GLY 301 H -0.03 0.07 -0.69 -0.55 8.43 7.24 2kr6A12 GLY 301 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 2kr6A12 GLY 301 HA3 -0.01 -0.07 0.35 -0.51 4.01 3.76 2kr6A12 ASP 302 H -0.00 0.04 0.04 -0.55 8.40 7.94 2kr6A12 ASP 302 HA -0.01 0.31 0.89 -0.75 4.63 5.06 2kr6A12 ASP 302 HB2 -0.00 -0.04 0.10 -0.04 2.71 2.73 2kr6A12 ASP 302 HB3 -0.00 0.07 0.01 -0.04 2.70 2.73 2kr6A12 PRO 303 HA -0.02 -0.05 0.39 -0.51 4.44 4.26 2kr6A12 PRO 303 HB2 -0.03 -0.05 0.04 -0.04 2.28 2.19 2kr6A12 PRO 303 HB3 -0.05 -0.00 0.01 -0.04 2.02 1.94 2kr6A12 PRO 303 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.06 2kr6A12 PRO 303 HG3 -0.04 0.09 0.01 -0.04 2.03 2.04 2kr6A12 PRO 303 HD2 -0.02 0.20 0.09 -0.04 3.68 3.90 2kr6A12 PRO 303 HD3 -0.03 0.28 -0.46 -0.04 3.65 3.39 2kr6A12 GLU 304 H -0.01 0.19 0.28 -0.55 8.60 8.52 2kr6A12 GLU 304 HA -0.01 0.20 0.76 -0.75 4.29 4.48 2kr6A12 GLU 304 HB2 -0.00 0.06 0.15 -0.04 2.09 2.26 2kr6A12 GLU 304 HB3 -0.00 -0.00 -0.03 -0.04 1.99 1.92 2kr6A12 GLU 304 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 2kr6A12 GLU 304 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 2kr6A12 ALA 305 H -0.00 0.04 -0.00 -0.55 8.40 7.89 2kr6A12 ALA 305 HA -0.00 0.01 0.39 -0.75 4.34 3.99 2kr6A12 ALA 305 HB3 0.00 0.05 0.01 -0.04 1.41 1.43 2kr6A12 GLN 306 H -0.01 0.08 0.01 -0.55 8.47 8.00 2kr6A12 GLN 306 HA 0.01 0.18 0.67 -0.75 4.36 4.47 2kr6A12 GLN 306 HB2 -0.00 -0.13 -0.12 -0.04 2.15 1.86 2kr6A12 GLN 306 HB3 0.01 0.10 0.02 -0.04 2.02 2.12 2kr6A12 GLN 306 HG2 0.02 0.19 0.16 -0.04 2.40 2.73 2kr6A12 GLN 306 HG3 0.03 -0.03 -0.02 -0.04 2.39 2.34 2kr6A12 GLN 306 HE21 0.10 -0.03 -0.02 -0.04 6.97 6.99 2kr6A12 GLN 306 HE22 0.11 -0.01 -0.01 -0.04 7.69 7.75 2kr6A12 ARG 307 H -0.02 0.07 0.11 -0.55 8.46 8.07 2kr6A12 ARG 307 HA -0.03 0.08 0.35 -0.75 4.34 3.99 2kr6A12 ARG 307 HB2 -0.01 0.01 -0.37 -0.04 1.90 1.49 2kr6A12 ARG 307 HB3 -0.00 -0.13 0.14 -0.04 1.80 1.77 2kr6A12 ARG 307 HG2 -0.02 -0.11 0.14 -0.04 1.67 1.64 2kr6A12 ARG 307 HG3 -0.02 0.08 0.04 -0.04 1.67 1.74 2kr6A12 ARG 307 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.20 2kr6A12 ARG 307 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 2kr6A12 ARG 308 H -0.01 0.15 0.13 -0.55 8.46 8.18 2kr6A12 ARG 308 HA 0.03 0.26 0.80 -0.75 4.34 4.67 2kr6A12 ARG 308 HB2 0.02 -0.00 0.16 -0.04 1.90 2.04 2kr6A12 ARG 308 HB3 -0.01 0.09 -0.10 -0.04 1.80 1.73 2kr6A12 ARG 308 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 2kr6A12 ARG 308 HG3 -0.02 0.05 -0.01 -0.04 1.67 1.65 2kr6A12 ARG 308 HD2 -0.09 0.05 -0.10 -0.04 3.22 3.04 2kr6A12 ARG 308 HD3 -0.05 -0.08 -0.03 -0.04 3.22 3.02 2kr6A12 VAL 309 H -0.00 0.15 0.06 -0.55 8.24 7.90 2kr6A12 VAL 309 HA -0.01 0.21 0.79 -0.75 4.13 4.37 2kr6A12 VAL 309 HB -0.01 -0.01 0.09 -0.04 2.12 2.15 2kr6A12 VAL 309 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.91 2kr6A12 VAL 309 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 2kr6A12 SER 310 H 0.01 0.10 -0.02 -0.55 8.46 7.99 2kr6A12 SER 310 HA 0.01 0.23 0.77 -0.75 4.49 4.75 2kr6A12 SER 310 HB2 0.01 -0.05 0.04 -0.04 3.95 3.90 2kr6A12 SER 310 HB3 0.01 0.08 0.04 -0.04 3.93 4.03 2kr6A12 LYS 311 H 0.01 -0.03 -0.58 -0.55 8.42 7.26 2kr6A12 LYS 311 HA 0.03 0.24 0.70 -0.75 4.32 4.53 2kr6A12 LYS 311 HB2 0.05 0.01 -0.03 -0.04 1.87 1.86 2kr6A12 LYS 311 HB3 0.04 -0.03 -0.11 -0.04 1.79 1.65 2kr6A12 LYS 311 HG2 0.06 0.00 -0.12 -0.04 1.46 1.35 2kr6A12 LYS 311 HG3 0.05 0.05 0.04 -0.04 1.46 1.55 2kr6A12 LYS 311 HD2 0.12 0.06 -0.01 -0.04 1.69 1.82 2kr6A12 LYS 311 HD3 0.22 -0.02 -0.03 -0.04 1.68 1.80 2kr6A12 LYS 311 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2kr6A12 LYS 311 HE3 0.10 0.02 -0.02 -0.04 2.99 3.05 2kr6A12 ASN 312 H -0.01 0.03 -0.23 -0.55 8.53 7.77 2kr6A12 ASN 312 HA -0.06 -0.02 0.32 -0.75 4.76 4.25 2kr6A12 ASN 312 HB2 0.01 0.02 -0.18 -0.04 2.88 2.69 2kr6A12 ASN 312 HB3 0.03 0.25 0.07 -0.04 2.79 3.10 2kr6A12 ASN 312 HD21 0.11 0.07 0.05 -0.04 7.03 7.22 2kr6A12 ASN 312 HD22 0.16 -0.04 0.03 -0.04 7.74 7.85 2kr6A12 SER 313 H -0.12 0.13 -0.02 -0.55 8.46 7.90 2kr6A12 SER 313 HA -0.56 0.27 0.82 -0.75 4.49 4.26 2kr6A12 SER 313 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.87 2kr6A12 SER 313 HB3 -0.07 0.02 0.15 -0.04 3.93 3.99 2kr6A12 LYS 314 H -0.36 -0.03 -0.11 -0.55 8.42 7.36 2kr6A12 LYS 314 HA -0.14 0.22 0.91 -0.75 4.32 4.56 2kr6A12 LYS 314 HB2 -0.09 -0.12 0.09 -0.04 1.87 1.71 2kr6A12 LYS 314 HB3 -0.05 0.09 0.03 -0.04 1.79 1.82 2kr6A12 LYS 314 HG2 -0.02 0.08 0.04 -0.04 1.46 1.52 2kr6A12 LYS 314 HG3 -0.04 0.01 0.06 -0.04 1.46 1.45 2kr6A12 LYS 314 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2kr6A12 LYS 314 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 2kr6A12 LYS 314 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2kr6A12 LYS 314 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 2kr6A12 TYR 315 H -0.19 -0.10 0.02 -0.55 8.29 7.47 2kr6A12 TYR 315 HA 0.01 0.02 0.31 -0.75 4.56 4.14 2kr6A12 TYR 315 HB2 0.01 0.25 -0.05 -0.04 3.06 3.23 2kr6A12 TYR 315 HB3 0.01 -0.08 0.05 -0.04 2.98 2.91 2kr6A12 TYR 315 HD2 0.01 0.02 -0.12 -0.04 7.15 7.02 2kr6A12 TYR 315 HE2 0.00 0.05 -0.03 -0.04 6.85 6.83 2kr6A12 ASN 316 H 0.14 0.14 0.00 -0.55 8.53 8.27 2kr6A12 ASN 316 HA 0.07 0.09 0.46 -0.75 4.76 4.62 2kr6A12 ASN 316 HB2 0.06 -0.08 -0.35 -0.04 2.88 2.47 2kr6A12 ASN 316 HB3 0.04 -0.03 -0.00 -0.04 2.79 2.76 2kr6A12 ASN 316 HD21 0.03 -0.03 -0.12 -0.04 7.03 6.86 2kr6A12 ASN 316 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 2kr6A12 ALA 317 H 0.04 0.20 0.06 -0.55 8.40 8.16 2kr6A12 ALA 317 HA 0.01 0.15 0.82 -0.75 4.34 4.57 2kr6A12 ALA 317 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2kr6A12 GLU 318 H 0.01 0.29 0.15 -0.55 8.60 8.51 2kr6A12 GLU 318 HA 0.01 0.18 0.95 -0.75 4.29 4.68 2kr6A12 GLU 318 HB2 0.02 -0.01 -0.09 -0.04 2.09 1.97 2kr6A12 GLU 318 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 2kr6A12 GLU 318 HG2 0.01 -0.00 -0.06 -0.04 2.34 2.25 2kr6A12 GLU 318 HG3 0.01 0.04 0.06 -0.04 2.34 2.40 2kr6A12 SER 319 H 0.01 0.26 0.13 -0.55 8.46 8.31 2kr6A12 SER 319 HA 0.00 0.12 0.72 -0.75 4.49 4.58 2kr6A12 SER 319 HB2 0.00 -0.00 -0.06 -0.04 3.95 3.85 2kr6A12 SER 319 HB3 0.00 0.08 -0.05 -0.04 3.93 3.92 2kr6A12 THR 320 H 0.00 0.26 0.12 -0.55 8.28 8.12 2kr6A12 THR 320 HA 0.00 0.07 0.55 -0.75 4.39 4.25 2kr6A12 THR 320 HB 0.00 0.02 -0.08 -0.04 4.32 4.22 2kr6A12 THR 320 HG23 0.00 0.05 0.15 -0.04 1.22 1.38 2kr6A12 GLU 321 H 0.00 0.25 0.20 -0.55 8.60 8.51 2kr6A12 GLU 321 HA 0.00 0.16 0.68 -0.75 4.29 4.38 2kr6A12 GLU 321 HB2 0.00 -0.00 0.12 -0.04 2.09 2.17 2kr6A12 GLU 321 HB3 0.00 0.08 -0.05 -0.04 1.99 1.98 2kr6A12 GLU 321 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.23 2kr6A12 GLU 321 HG3 0.00 0.03 -0.11 -0.04 2.34 2.22 2kr6A12 ARG 322 H 0.00 0.27 0.21 -0.55 8.46 8.38 2kr6A12 ARG 322 HA 0.00 0.14 0.70 -0.75 4.34 4.43 2kr6A12 ARG 322 HB2 0.00 0.09 -0.14 -0.04 1.90 1.80 2kr6A12 ARG 322 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 2kr6A12 ARG 322 HG2 0.00 -0.01 -0.20 -0.04 1.67 1.42 2kr6A12 ARG 322 HG3 0.00 -0.03 0.07 -0.04 1.67 1.67 2kr6A12 ARG 322 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 2kr6A12 ARG 322 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.12 2kr6A12 GLU 323 H 0.00 0.25 0.13 -0.55 8.60 8.44 2kr6A12 GLU 323 HA 0.00 0.07 0.56 -0.75 4.29 4.17 2kr6A12 GLU 323 HB2 0.00 -0.06 -0.34 -0.04 2.09 1.65 2kr6A12 GLU 323 HB3 0.00 0.01 -0.06 -0.04 1.99 1.89 2kr6A12 GLU 323 HG2 0.00 0.14 0.24 -0.04 2.34 2.68 2kr6A12 GLU 323 HG3 0.00 -0.03 0.00 -0.04 2.34 2.28 2kr6A12 SER 324 H 0.00 0.28 0.18 -0.55 8.46 8.38 2kr6A12 SER 324 HA 0.00 0.08 0.47 -0.75 4.49 4.28 2kr6A12 SER 324 HB2 0.00 -0.08 -0.32 -0.04 3.95 3.50 2kr6A12 SER 324 HB3 0.00 0.01 -0.06 -0.04 3.93 3.84 2kr6A12 GLN 325 H 0.00 0.26 0.16 -0.55 8.47 8.34 2kr6A12 GLN 325 HA 0.00 0.06 0.45 -0.75 4.36 4.11 2kr6A12 GLN 325 HB2 0.00 0.05 -0.42 -0.04 2.15 1.74 2kr6A12 GLN 325 HB3 0.00 -0.01 -0.08 -0.04 2.02 1.89 2kr6A12 GLN 325 HG2 0.00 -0.02 -0.00 -0.04 2.40 2.33 2kr6A12 GLN 325 HG3 0.00 -0.04 0.17 -0.04 2.39 2.48 2kr6A12 GLN 325 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.90 2kr6A12 GLN 325 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 2kr6A12 ASP 326 H 0.00 0.24 0.14 -0.55 8.40 8.23 2kr6A12 ASP 326 HA 0.00 0.05 0.46 -0.75 4.63 4.39 2kr6A12 ASP 326 HB2 0.00 -0.06 -0.42 -0.04 2.71 2.19 2kr6A12 ASP 326 HB3 0.00 0.00 -0.08 -0.04 2.70 2.59 2kr6A12 THR 327 H 0.00 0.29 0.20 -0.55 8.28 8.22 2kr6A12 THR 327 HA 0.00 0.11 0.55 -0.75 4.39 4.29 2kr6A12 THR 327 HB 0.00 0.13 -0.08 -0.04 4.32 4.33 2kr6A12 THR 327 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2kr6A12 VAL 328 H 0.00 0.27 0.19 -0.55 8.24 8.15 2kr6A12 VAL 328 HA 0.00 0.07 0.51 -0.75 4.13 3.96 2kr6A12 VAL 328 HB 0.00 0.15 -0.07 -0.04 2.12 2.16 2kr6A12 VAL 328 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2kr6A12 VAL 328 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 2kr6A12 ALA 329 H 0.00 0.27 0.22 -0.55 8.40 8.35 2kr6A12 ALA 329 HA 0.00 0.14 0.59 -0.75 4.34 4.32 2kr6A12 ALA 329 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 2kr6A12 GLU 330 H 0.00 0.30 0.24 -0.55 8.60 8.59 2kr6A12 GLU 330 HA 0.00 0.08 0.40 -0.75 4.29 4.02 2kr6A12 GLU 330 HB2 0.00 -0.04 -0.42 -0.04 2.09 1.59 2kr6A12 GLU 330 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.91 2kr6A12 GLU 330 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 2kr6A12 GLU 330 HG3 0.00 0.02 0.27 -0.04 2.34 2.59 2kr6A12 ASN 331 H 0.00 0.21 0.07 -0.55 8.53 8.27 2kr6A12 ASN 331 HA 0.01 0.03 0.46 -0.75 4.76 4.51 2kr6A12 ASN 331 HB2 0.01 -0.01 -0.41 -0.04 2.88 2.42 2kr6A12 ASN 331 HB3 0.01 -0.01 0.00 -0.04 2.79 2.75 2kr6A12 ASN 331 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2kr6A12 ASN 331 HD22 0.01 -0.02 0.05 -0.04 7.74 7.73 2kr6A12 ASP 332 H 0.01 0.21 0.04 -0.55 8.40 8.11 2kr6A12 ASP 332 HA 0.01 0.00 0.48 -0.75 4.63 4.37 2kr6A12 ASP 332 HB2 0.01 0.02 -0.37 -0.04 2.71 2.33 2kr6A12 ASP 332 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 2kr6A12 ASP 333 H 0.01 0.08 0.10 -0.55 8.40 8.04 2kr6A12 ASP 333 HA 0.01 0.20 0.81 -0.75 4.63 4.91 2kr6A12 ASP 333 HB2 0.01 -0.08 -0.05 -0.04 2.71 2.55 2kr6A12 ASP 333 HB3 0.02 0.10 -0.02 -0.04 2.70 2.77 2kr6A12 GLY 334 H 0.02 0.08 0.18 -0.55 8.43 8.17 2kr6A12 GLY 334 HA2 0.03 0.04 0.36 -0.51 4.01 3.93 2kr6A12 GLY 334 HA3 0.03 0.15 0.90 -0.51 4.01 4.58 2kr6A12 GLY 335 H 0.06 0.12 0.12 -0.55 8.43 8.19 2kr6A12 GLY 335 HA2 0.08 0.01 0.38 -0.51 4.01 3.96 2kr6A12 GLY 335 HA3 0.07 0.21 0.86 -0.51 4.01 4.64 2kr6A12 PHE 336 H 0.13 0.25 0.19 -0.55 8.34 8.36 2kr6A12 PHE 336 HA 0.02 0.09 0.49 -0.75 4.62 4.47 2kr6A12 PHE 336 HB2 0.02 0.12 -0.26 -0.04 3.15 2.99 2kr6A12 PHE 336 HB3 0.02 -0.02 -0.07 -0.04 3.06 2.95 2kr6A12 PHE 336 HD2 0.02 0.04 0.00 -0.04 7.28 7.31 2kr6A12 PHE 336 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 2kr6A12 PHE 336 HZ 0.03 -0.01 0.01 -0.04 7.32 7.30 2kr6A12 SER 337 H -0.93 0.30 0.22 -0.55 8.46 7.50 2kr6A12 SER 337 HA -0.05 0.08 0.42 -0.75 4.49 4.19 2kr6A12 SER 337 HB2 -0.06 -0.07 -0.42 -0.04 3.95 3.36 2kr6A12 SER 337 HB3 -0.05 0.01 -0.02 -0.04 3.93 3.83 2kr6A12 GLU 338 H 0.04 0.30 0.23 -0.55 8.60 8.62 2kr6A12 GLU 338 HA -0.07 0.05 0.43 -0.75 4.29 3.96 2kr6A12 GLU 338 HB2 0.03 -0.03 0.19 -0.04 2.09 2.24 2kr6A12 GLU 338 HB3 -0.14 0.17 0.06 -0.04 1.99 2.05 2kr6A12 GLU 338 HG2 0.05 -0.03 -0.23 -0.04 2.34 2.09 2kr6A12 GLU 338 HG3 0.15 -0.03 -0.14 -0.04 2.34 2.28 2kr6A12 GLU 339 H 0.02 0.12 0.14 -0.55 8.60 8.33 2kr6A12 GLU 339 HA -0.18 0.23 0.92 -0.75 4.29 4.50 2kr6A12 GLU 339 HB2 -0.16 -0.03 0.03 -0.04 2.09 1.89 2kr6A12 GLU 339 HB3 -0.20 0.04 0.02 -0.04 1.99 1.80 2kr6A12 GLU 339 HG2 -0.81 -0.02 0.14 -0.04 2.34 1.62 2kr6A12 GLU 339 HG3 -0.58 0.06 0.06 -0.04 2.34 1.84 2kr6A12 TRP 340 H -0.68 0.23 0.17 -0.55 7.97 7.15 2kr6A12 TRP 340 HA 0.01 0.13 0.68 -0.75 4.62 4.67 2kr6A12 TRP 340 HB2 0.02 0.00 -0.01 -0.04 3.23 3.21 2kr6A12 TRP 340 HB3 0.02 0.12 -0.11 -0.04 3.23 3.22 2kr6A12 TRP 340 HD1 0.02 -0.01 -0.14 -0.04 7.22 7.05 2kr6A12 TRP 340 HE1 0.04 -0.01 -0.02 -0.04 10.20 10.18 2kr6A12 TRP 340 HE3 0.02 0.05 -0.43 -0.04 7.59 7.19 2kr6A12 TRP 340 HZ2 0.07 -0.01 0.01 -0.04 7.44 7.47 2kr6A12 TRP 340 HZ3 0.01 0.16 0.09 -0.04 7.13 7.35 2kr6A12 TRP 340 HH2 0.04 0.01 0.03 -0.04 7.19 7.22 2kr6A12 GLU 341 H 0.15 0.30 0.16 -0.55 8.60 8.66 2kr6A12 GLU 341 HA 0.07 0.06 0.38 -0.75 4.29 4.05 2kr6A12 GLU 341 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 2kr6A12 GLU 341 HB3 -0.09 0.21 0.06 -0.04 1.99 2.12 2kr6A12 GLU 341 HG2 -0.03 -0.12 -0.41 -0.04 2.34 1.74 2kr6A12 GLU 341 HG3 -0.00 0.09 -0.39 -0.04 2.34 2.00 2kr6A12 ALA 342 H 0.01 0.13 0.08 -0.55 8.40 8.08 2kr6A12 ALA 342 HA -0.00 0.01 0.38 -0.75 4.34 3.97 2kr6A12 ALA 342 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2kr6A12 GLN 343 H 0.00 0.11 0.29 -0.55 8.47 8.33 2kr6A12 GLN 343 HA 0.02 0.08 0.45 -0.75 4.36 4.16 2kr6A12 GLN 343 HB2 0.03 0.04 0.16 -0.04 2.15 2.34 2kr6A12 GLN 343 HB3 0.01 -0.06 0.19 -0.04 2.02 2.12 2kr6A12 GLN 343 HG2 0.02 0.01 -0.25 -0.04 2.40 2.14 2kr6A12 GLN 343 HG3 0.02 -0.00 0.03 -0.04 2.39 2.39 2kr6A12 GLN 343 HE21 0.03 -0.00 0.01 -0.04 6.97 6.96 2kr6A12 GLN 343 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 2kr6A12 ARG 344 H -0.01 0.04 -0.01 -0.55 8.46 7.92 2kr6A12 ARG 344 HA 0.03 0.07 0.59 -0.75 4.34 4.27 2kr6A12 ARG 344 HB2 -0.00 -0.08 0.14 -0.04 1.90 1.91 2kr6A12 ARG 344 HB3 0.09 0.11 0.06 -0.04 1.80 2.02 2kr6A12 ARG 344 HG2 0.08 0.06 0.01 -0.04 1.67 1.77 2kr6A12 ARG 344 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 2kr6A12 ARG 344 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 2kr6A12 ARG 344 HD3 0.02 -0.08 0.01 -0.04 3.22 3.12 2kr6A12 ASP 345 H 0.03 0.18 0.18 -0.55 8.40 8.24 2kr6A12 ASP 345 HA 0.02 -0.02 0.28 -0.75 4.63 4.16 2kr6A12 ASP 345 HB2 0.03 -0.00 0.08 -0.04 2.71 2.78 2kr6A12 ASP 345 HB3 0.03 -0.02 0.06 -0.04 2.70 2.73 2kr6A12 SER 346 H 0.00 0.07 0.13 -0.55 8.46 8.12 2kr6A12 SER 346 HA -0.11 0.12 0.33 -0.75 4.49 4.07 2kr6A12 SER 346 HB2 -0.07 -0.07 -0.06 -0.04 3.95 3.70 2kr6A12 SER 346 HB3 -0.03 0.20 0.06 -0.04 3.93 4.11 2kr6A12 HIS 347 H 0.04 -0.20 0.06 -0.55 8.41 7.77 2kr6A12 HIS 347 HA -0.04 0.16 0.64 -0.75 4.63 4.64 2kr6A12 HIS 347 HB2 -0.02 0.19 -0.34 -0.04 3.26 3.06 2kr6A12 HIS 347 HB3 -0.01 -0.14 0.03 -0.04 3.20 3.03 2kr6A12 HIS 347 HD2 -0.01 0.13 -0.15 -0.04 6.97 6.89 2kr6A12 HIS 347 HE1 0.01 -0.07 0.02 -0.04 7.75 7.66 2kr6A12 LEU 348 H 0.09 0.01 0.18 -0.55 8.37 8.10 2kr6A12 LEU 348 HA 0.07 0.29 0.66 -0.75 4.35 4.63 2kr6A12 LEU 348 HB2 0.02 -0.04 0.15 -0.04 1.64 1.73 2kr6A12 LEU 348 HB3 0.01 -0.02 0.02 -0.04 1.64 1.60 2kr6A12 LEU 348 HG -0.00 -0.09 0.04 -0.04 1.64 1.55 2kr6A12 LEU 348 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 2kr6A12 LEU 348 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 2kr6A12 GLY 349 H 0.01 -0.12 0.06 -0.55 8.43 7.84 2kr6A12 GLY 349 HA2 -0.01 0.23 0.88 -0.51 4.01 4.60 2kr6A12 GLY 349 HA3 -0.01 0.00 0.29 -0.51 4.01 3.78 2kr6A12 PRO 350 HA -0.05 0.09 0.41 -0.51 4.44 4.38 2kr6A12 PRO 350 HB2 0.03 -0.13 0.03 -0.04 2.28 2.16 2kr6A12 PRO 350 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2kr6A12 PRO 350 HG2 0.01 0.32 0.09 -0.04 2.03 2.41 2kr6A12 PRO 350 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 2kr6A12 PRO 350 HD2 -0.00 0.06 0.24 -0.04 3.68 3.94 2kr6A12 PRO 350 HD3 -0.00 0.16 0.18 -0.04 3.65 3.94 2kr6A12 HIS 351 H 0.02 0.12 0.16 -0.55 8.41 8.16 2kr6A12 HIS 351 HA 0.01 0.06 0.40 -0.75 4.63 4.34 2kr6A12 HIS 351 HB2 0.00 -0.05 0.16 -0.04 3.26 3.34 2kr6A12 HIS 351 HB3 0.00 0.01 -0.03 -0.04 3.20 3.15 2kr6A12 HIS 351 HD2 0.01 -0.00 0.06 -0.04 6.97 6.99 2kr6A12 HIS 351 HE1 0.00 0.02 0.02 -0.04 7.75 7.74 2kr6A12 ARG 352 H 0.09 -0.05 -0.27 -0.55 8.46 7.68 2kr6A12 ARG 352 HA 0.05 0.21 0.77 -0.75 4.34 4.62 2kr6A12 ARG 352 HB2 0.05 -0.04 0.00 -0.04 1.90 1.86 2kr6A12 ARG 352 HB3 0.03 0.01 -0.05 -0.04 1.80 1.74 2kr6A12 ARG 352 HG2 0.02 0.00 0.05 -0.04 1.67 1.70 2kr6A12 ARG 352 HG3 0.03 0.04 -0.07 -0.04 1.67 1.63 2kr6A12 ARG 352 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.15 2kr6A12 ARG 352 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 2kr6A12 SER 353 H 0.02 0.18 0.09 -0.55 8.46 8.20 2kr6A12 SER 353 HA 0.01 0.18 0.92 -0.75 4.49 4.85 2kr6A12 SER 353 HB2 0.01 0.02 -0.06 -0.04 3.95 3.88 2kr6A12 SER 353 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 2kr6A12 THR 354 H 0.01 0.20 0.10 -0.55 8.28 8.04 2kr6A12 THR 354 HA 0.01 0.24 0.92 -0.75 4.39 4.80 2kr6A12 THR 354 HB 0.01 0.04 -0.04 -0.04 4.32 4.29 2kr6A12 THR 354 HG23 0.01 0.03 -0.08 -0.04 1.22 1.14 2kr6A12 PRO 355 HA -0.00 0.07 0.50 -0.51 4.44 4.50 2kr6A12 PRO 355 HB2 0.00 -0.22 0.10 -0.04 2.28 2.12 2kr6A12 PRO 355 HB3 0.00 0.12 0.13 -0.04 2.02 2.24 2kr6A12 PRO 355 HG2 0.01 -0.02 0.15 -0.04 2.03 2.12 2kr6A12 PRO 355 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 2kr6A12 PRO 355 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 2kr6A12 PRO 355 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 2kr6A12 GLU 356 H -0.00 0.26 0.28 -0.55 8.60 8.59 2kr6A12 GLU 356 HA 0.00 0.13 0.48 -0.75 4.29 4.15 2kr6A12 GLU 356 HB2 -0.01 0.00 0.18 -0.04 2.09 2.22 2kr6A12 GLU 356 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 2kr6A12 GLU 356 HG2 -0.02 0.01 0.05 -0.04 2.34 2.33 2kr6A12 GLU 356 HG3 -0.01 0.07 0.03 -0.04 2.34 2.40 2kr6A12 SER 357 H -0.00 0.09 -0.05 -0.55 8.46 7.95 2kr6A12 SER 357 HA -0.00 0.14 0.39 -0.75 4.49 4.26 2kr6A12 SER 357 HB2 -0.00 -0.07 0.12 -0.04 3.95 3.96 2kr6A12 SER 357 HB3 -0.00 0.09 -0.02 -0.04 3.93 3.95 2kr6A12 ARG 358 H 0.00 0.08 -0.19 -0.55 8.46 7.81 2kr6A12 ARG 358 HA 0.00 0.11 0.47 -0.75 4.34 4.18 2kr6A12 ARG 358 HB2 0.00 0.02 0.08 -0.04 1.90 1.96 2kr6A12 ARG 358 HB3 0.00 0.05 0.07 -0.04 1.80 1.88 2kr6A12 ARG 358 HG2 0.01 0.00 -0.22 -0.04 1.67 1.42 2kr6A12 ARG 358 HG3 0.00 0.00 0.06 -0.04 1.67 1.69 2kr6A12 ARG 358 HD2 0.00 0.03 -0.00 -0.04 3.22 3.20 2kr6A12 ARG 358 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 2kr6A12 ALA 359 H 0.01 0.26 -0.37 -0.55 8.40 7.75 2kr6A12 ALA 359 HA 0.02 0.03 0.42 -0.75 4.34 4.04 2kr6A12 ALA 359 HB3 0.02 0.05 0.09 -0.04 1.41 1.52 2kr6A12 ALA 360 H 0.01 0.71 -0.08 -0.55 8.40 8.50 2kr6A12 ALA 360 HA 0.04 0.03 0.37 -0.75 4.34 4.02 2kr6A12 ALA 360 HB3 0.02 0.06 0.08 -0.04 1.41 1.52 2kr6A12 VAL 361 H 0.01 0.28 -0.39 -0.55 8.24 7.59 2kr6A12 VAL 361 HA 0.01 0.08 0.48 -0.75 4.13 3.94 2kr6A12 VAL 361 HB 0.01 0.02 0.18 -0.04 2.12 2.29 2kr6A12 VAL 361 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 2kr6A12 VAL 361 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 2kr6A12 GLN 362 H 0.01 0.69 0.05 -0.55 8.47 8.67 2kr6A12 GLN 362 HA 0.01 0.03 0.41 -0.75 4.36 4.05 2kr6A12 GLN 362 HB2 0.01 0.04 0.15 -0.04 2.15 2.30 2kr6A12 GLN 362 HB3 0.01 -0.00 0.15 -0.04 2.02 2.14 2kr6A12 GLN 362 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.28 2kr6A12 GLN 362 HG3 0.01 -0.04 -0.09 -0.04 2.39 2.23 2kr6A12 GLN 362 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2kr6A12 GLN 362 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 2kr6A12 GLU 363 H 0.02 0.65 -0.03 -0.55 8.60 8.70 2kr6A12 GLU 363 HA 0.02 -0.04 0.34 -0.75 4.29 3.85 2kr6A12 GLU 363 HB2 0.04 -0.04 0.10 -0.04 2.09 2.15 2kr6A12 GLU 363 HB3 0.04 0.08 0.06 -0.04 1.99 2.13 2kr6A12 GLU 363 HG2 0.04 -0.04 0.08 -0.04 2.34 2.38 2kr6A12 GLU 363 HG3 0.06 -0.06 -0.02 -0.04 2.34 2.28 2kr6A12 LEU 364 H 0.01 0.27 -0.69 -0.55 8.37 7.42 2kr6A12 LEU 364 HA -0.01 0.02 0.43 -0.75 4.35 4.04 2kr6A12 LEU 364 HB2 0.01 0.23 0.32 -0.04 1.64 2.16 2kr6A12 LEU 364 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 2kr6A12 LEU 364 HG 0.02 0.04 0.11 -0.04 1.64 1.76 2kr6A12 LEU 364 HD13 0.01 -0.05 -0.01 -0.04 0.93 0.83 2kr6A12 LEU 364 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.82 2kr6A12 SER 365 H -0.00 0.54 0.03 -0.55 8.46 8.48 2kr6A12 SER 365 HA -0.01 0.01 0.37 -0.75 4.49 4.12 2kr6A12 SER 365 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.93 2kr6A12 SER 365 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 2kr6A12 SER 366 H -0.00 0.42 -0.49 -0.55 8.46 7.84 2kr6A12 SER 366 HA -0.01 0.06 0.34 -0.75 4.49 4.13 2kr6A12 SER 366 HB2 0.00 0.03 -0.01 -0.04 3.95 3.94 2kr6A12 SER 366 HB3 0.00 0.17 0.11 -0.04 3.93 4.17 2kr6A12 SER 367 H -0.01 0.68 0.09 -0.55 8.46 8.67 2kr6A12 SER 367 HA -0.02 -0.04 0.49 -0.75 4.49 4.17 2kr6A12 SER 367 HB2 -0.04 0.02 0.26 -0.04 3.95 4.15 2kr6A12 SER 367 HB3 -0.09 -0.02 0.25 -0.04 3.93 4.03 2kr6A12 ILE 368 H -0.02 0.31 -0.61 -0.55 8.25 7.37 2kr6A12 ILE 368 HA -0.04 0.06 0.67 -0.75 4.18 4.11 2kr6A12 ILE 368 HB -0.02 0.05 0.11 -0.04 1.89 1.99 2kr6A12 ILE 368 HG12 -0.04 -0.08 -0.01 -0.04 1.49 1.32 2kr6A12 ILE 368 HG13 -0.04 0.09 -0.01 -0.04 1.21 1.20 2kr6A12 ILE 368 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.78 2kr6A12 ILE 368 HD13 -0.02 -0.06 -0.18 -0.04 0.88 0.57 2kr6A12 LEU 369 H -0.02 0.57 -0.01 -0.55 8.37 8.37 2kr6A12 LEU 369 HA -0.01 0.08 0.66 -0.75 4.35 4.32 2kr6A12 LEU 369 HB2 -0.01 0.20 0.15 -0.04 1.64 1.93 2kr6A12 LEU 369 HB3 -0.01 -0.05 0.16 -0.04 1.64 1.70 2kr6A12 LEU 369 HG -0.01 -0.07 0.03 -0.04 1.64 1.55 2kr6A12 LEU 369 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2kr6A12 LEU 369 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2kr6A12 ALA 370 H -0.02 0.08 -0.82 -0.55 8.40 7.10 2kr6A12 ALA 370 HA -0.02 -0.03 0.30 -0.75 4.34 3.84 2kr6A12 ALA 370 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.37 2kr6A12 GLY 371 H -0.01 0.23 0.00 -0.55 8.43 8.11 2kr6A12 GLY 371 HA2 -0.01 0.21 0.80 -0.51 4.01 4.49 2kr6A12 GLY 371 HA3 -0.01 -0.04 0.21 -0.51 4.01 3.66 2kr6A12 GLU 372 H -0.00 0.21 0.02 -0.55 8.60 8.28 2kr6A12 GLU 372 HA 0.00 0.07 0.61 -0.75 4.29 4.22 2kr6A12 GLU 372 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.01 2kr6A12 GLU 372 HB3 -0.01 0.12 -0.10 -0.04 1.99 1.95 2kr6A12 GLU 372 HG2 -0.01 0.05 -0.14 -0.04 2.34 2.20 2kr6A12 GLU 372 HG3 -0.01 -0.02 0.12 -0.04 2.34 2.39 2kr6A12 ASP 373 H 0.01 0.16 0.11 -0.55 8.40 8.14 2kr6A12 ASP 373 HA 0.01 0.28 0.93 -0.75 4.63 5.09 2kr6A12 ASP 373 HB2 0.01 -0.04 -0.00 -0.04 2.71 2.65 2kr6A12 ASP 373 HB3 0.01 0.06 -0.09 -0.04 2.70 2.64 2kr6A12 PRO 374 HA 0.02 0.03 0.43 -0.51 4.44 4.40 2kr6A12 PRO 374 HB2 0.02 0.05 0.18 -0.04 2.28 2.48 2kr6A12 PRO 374 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2kr6A12 PRO 374 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 2kr6A12 PRO 374 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2kr6A12 PRO 374 HD2 0.01 0.09 0.16 -0.04 3.68 3.91 2kr6A12 PRO 374 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 2kr6A12 GLU 375 H 0.03 0.31 0.39 -0.55 8.60 8.78 2kr6A12 GLU 375 HA 0.03 0.26 0.87 -0.75 4.29 4.69 2kr6A12 GLU 375 HB2 0.04 0.03 0.04 -0.04 2.09 2.16 2kr6A12 GLU 375 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 2kr6A12 GLU 375 HG2 0.03 0.03 -0.30 -0.04 2.34 2.05 2kr6A12 GLU 375 HG3 0.04 0.01 -0.09 -0.04 2.34 2.26 2kr6A12 GLU 376 H 0.03 0.00 0.18 -0.55 8.60 8.27 2kr6A12 GLU 376 HA 0.04 0.02 0.29 -0.75 4.29 3.88 2kr6A12 GLU 376 HB2 0.03 0.25 0.11 -0.04 2.09 2.44 2kr6A12 GLU 376 HB3 0.03 0.01 0.15 -0.04 1.99 2.13 2kr6A12 GLU 376 HG2 0.03 -0.08 -0.60 -0.04 2.34 1.65 2kr6A12 GLU 376 HG3 0.03 0.04 -0.15 -0.04 2.34 2.22 2kr6A12 ARG 377 H 0.05 -0.14 -0.20 -0.55 8.46 7.63 2kr6A12 ARG 377 HA 0.06 0.27 0.87 -0.75 4.34 4.78 2kr6A12 ARG 377 HB2 0.07 -0.02 -0.17 -0.04 1.90 1.75 2kr6A12 ARG 377 HB3 0.11 0.02 -0.23 -0.04 1.80 1.66 2kr6A12 ARG 377 HG2 0.15 -0.05 -0.08 -0.04 1.67 1.66 2kr6A12 ARG 377 HG3 0.09 0.04 0.00 -0.04 1.67 1.76 2kr6A12 ARG 377 HD2 0.05 0.04 -0.07 -0.04 3.22 3.20 2kr6A12 ARG 377 HD3 0.06 0.14 -0.19 -0.04 3.22 3.18 2kr6A12 GLY 378 H 0.07 -0.07 0.06 -0.55 8.43 7.94 2kr6A12 GLY 378 HA2 0.06 0.04 0.30 -0.51 4.01 3.90 2kr6A12 GLY 378 HA3 0.15 0.10 0.62 -0.51 4.01 4.36 2kr6A12 VAL 379 H 0.12 0.21 0.07 -0.55 8.24 8.09 2kr6A12 VAL 379 HA 0.19 -0.06 0.23 -0.75 4.13 3.74 2kr6A12 VAL 379 HB 0.39 0.03 0.04 -0.04 2.12 2.55 2kr6A12 VAL 379 HG13 -0.18 0.01 -0.07 -0.04 0.97 0.69 2kr6A12 VAL 379 HG23 0.14 0.03 -0.43 -0.04 0.95 0.64 2kr6A12 LYS 380 H 0.08 -0.05 -0.17 -0.55 8.42 7.72 2kr6A12 LYS 380 HA 0.02 0.21 0.51 -0.75 4.32 4.31 2kr6A12 LYS 380 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 2kr6A12 LYS 380 HB3 -0.02 -0.19 0.17 -0.04 1.79 1.71 2kr6A12 LYS 380 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.42 2kr6A12 LYS 380 HG3 -0.02 0.10 0.02 -0.04 1.46 1.52 2kr6A12 LYS 380 HD2 -0.04 0.06 -0.03 -0.04 1.69 1.65 2kr6A12 LYS 380 HD3 -0.06 -0.05 0.01 -0.04 1.68 1.54 2kr6A12 LYS 380 HE2 -0.08 -0.09 0.03 -0.04 2.99 2.81 2kr6A12 LYS 380 HE3 -0.04 0.06 0.05 -0.04 2.99 3.02 2kr6A12 LEU 381 H 0.07 0.04 0.08 -0.55 8.37 8.01 2kr6A12 LEU 381 HA -0.12 0.01 0.36 -0.75 4.35 3.85 2kr6A12 LEU 381 HB2 -0.09 0.38 0.37 -0.04 1.64 2.26 2kr6A12 LEU 381 HB3 -0.03 -0.05 -0.12 -0.04 1.64 1.39 2kr6A12 LEU 381 HG -0.07 -0.22 -0.02 -0.04 1.64 1.29 2kr6A12 LEU 381 HD13 -0.07 0.03 0.10 -0.04 0.93 0.95 2kr6A12 LEU 381 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.70 2kr6A12 GLY 382 H -0.01 0.24 0.05 -0.55 8.43 8.16 2kr6A12 GLY 382 HA2 0.03 0.16 0.46 -0.51 4.01 4.14 2kr6A12 GLY 382 HA3 0.06 0.11 0.91 -0.51 4.01 4.58 2kr6A12 LEU 383 H 0.04 0.30 0.18 -0.55 8.37 8.35 2kr6A12 LEU 383 HA 0.11 0.07 0.37 -0.75 4.35 4.14 2kr6A12 LEU 383 HB2 0.04 0.01 0.08 -0.04 1.64 1.72 2kr6A12 LEU 383 HB3 0.04 0.09 0.07 -0.04 1.64 1.80 2kr6A12 LEU 383 HG 0.02 -0.08 0.13 -0.04 1.64 1.67 2kr6A12 LEU 383 HD13 0.02 0.02 0.06 -0.04 0.93 1.00 2kr6A12 LEU 383 HD23 0.03 0.03 0.02 -0.04 0.89 0.93 2kr6A12 GLY 384 H 0.07 -0.09 -0.53 -0.55 8.43 7.32 2kr6A12 GLY 384 HA2 0.07 0.26 0.84 -0.51 4.01 4.67 2kr6A12 GLY 384 HA3 0.06 0.07 0.22 -0.51 4.01 3.86 2kr6A12 ASP 385 H 0.08 -0.10 -0.05 -0.55 8.40 7.79 2kr6A12 ASP 385 HA 0.07 0.17 0.58 -0.75 4.63 4.70 2kr6A12 ASP 385 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 2kr6A12 ASP 385 HB3 0.04 0.05 0.15 -0.04 2.70 2.89 2kr6A12 PHE 386 H 0.18 0.15 -0.10 -0.55 8.34 8.02 2kr6A12 PHE 386 HA -0.00 -0.06 0.26 -0.75 4.62 4.06 2kr6A12 PHE 386 HB2 -0.04 -0.02 -0.18 -0.04 3.15 2.88 2kr6A12 PHE 386 HB3 -0.03 0.05 -0.03 -0.04 3.06 3.02 2kr6A12 PHE 386 HD2 -0.07 -0.08 -0.29 -0.04 7.28 6.80 2kr6A12 PHE 386 HE2 -0.20 0.00 -0.32 -0.04 7.38 6.82 2kr6A12 PHE 386 HZ -0.30 -0.11 -0.32 -0.04 7.32 6.54 2kr6A12 ILE 387 H 0.12 0.41 -0.40 -0.55 8.25 7.84 2kr6A12 ILE 387 HA -0.60 -0.01 0.24 -0.75 4.18 3.06 2kr6A12 ILE 387 HB 0.04 0.07 0.01 -0.04 1.89 1.97 2kr6A12 ILE 387 HG12 -0.04 -0.01 -0.07 -0.04 1.49 1.32 2kr6A12 ILE 387 HG13 -0.14 -0.12 0.09 -0.04 1.21 1.00 2kr6A12 ILE 387 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.68 2kr6A12 ILE 387 HD13 -0.03 0.02 0.03 -0.04 0.88 0.86 2kr6A12 PHE 388 H 0.11 0.28 -0.81 -0.55 8.34 7.38 2kr6A12 PHE 388 HA -0.04 0.04 0.48 -0.75 4.62 4.35 2kr6A12 PHE 388 HB2 0.02 0.29 0.26 -0.04 3.15 3.68 2kr6A12 PHE 388 HB3 0.12 -0.06 0.24 -0.04 3.06 3.32 2kr6A12 PHE 388 HD2 -0.02 0.02 -0.14 -0.04 7.28 7.10 2kr6A12 PHE 388 HE2 -0.05 -0.00 -0.04 -0.04 7.38 7.25 2kr6A12 PHE 388 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 2kr6A12 TYR 389 H 0.36 0.47 0.13 -0.55 8.29 8.70 2kr6A12 TYR 389 HA 0.06 0.05 0.44 -0.75 4.56 4.36 2kr6A12 TYR 389 HB2 -0.02 0.04 0.15 -0.04 3.06 3.19 2kr6A12 TYR 389 HB3 -0.04 -0.09 0.12 -0.04 2.98 2.93 2kr6A12 TYR 389 HD2 -0.04 -0.02 0.04 -0.04 7.15 7.09 2kr6A12 TYR 389 HE2 -0.12 0.03 -0.01 -0.04 6.85 6.70 2kr6A12 SER 390 H -0.20 0.39 -0.78 -0.55 8.46 7.32 2kr6A12 SER 390 HA -0.31 0.05 0.51 -0.75 4.49 3.99 2kr6A12 SER 390 HB2 -1.36 -0.02 -0.09 -0.04 3.95 2.44 2kr6A12 SER 390 HB3 -0.77 0.10 0.07 -0.04 3.93 3.29 2kr6A12 VAL 391 H -0.18 0.58 0.02 -0.55 8.24 8.11 2kr6A12 VAL 391 HA -0.07 -0.04 0.47 -0.75 4.13 3.74 2kr6A12 VAL 391 HB 0.07 -0.07 0.06 -0.04 2.12 2.14 2kr6A12 VAL 391 HG13 0.18 0.03 0.09 -0.04 0.97 1.24 2kr6A12 VAL 391 HG23 -0.14 0.08 0.13 -0.04 0.95 0.98 2kr6A12 LEU 392 H -0.13 0.40 -0.22 -0.55 8.37 7.87 2kr6A12 LEU 392 HA -0.20 0.04 0.49 -0.75 4.35 3.92 2kr6A12 LEU 392 HB2 -0.21 -0.02 0.15 -0.04 1.64 1.52 2kr6A12 LEU 392 HB3 -0.21 0.07 0.03 -0.04 1.64 1.49 2kr6A12 LEU 392 HG -0.05 0.27 0.05 -0.04 1.64 1.87 2kr6A12 LEU 392 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.85 2kr6A12 LEU 392 HD23 -0.14 -0.02 0.03 -0.04 0.89 0.72 2kr6A12 VAL 393 H -0.12 0.47 -0.05 -0.55 8.24 7.99 2kr6A12 VAL 393 HA -0.07 0.07 0.47 -0.75 4.13 3.85 2kr6A12 VAL 393 HB -0.02 -0.00 0.32 -0.04 2.12 2.38 2kr6A12 VAL 393 HG13 0.04 -0.05 0.05 -0.04 0.97 0.97 2kr6A12 VAL 393 HG23 -0.01 -0.08 0.12 -0.04 0.95 0.94 2kr6A12 GLY 394 H -0.04 0.56 0.05 -0.55 8.43 8.45 2kr6A12 GLY 394 HA2 0.11 0.06 0.42 -0.51 4.01 4.09 2kr6A12 GLY 394 HA3 0.10 0.04 0.37 -0.51 4.01 4.01 2kr6A12 LYS 395 H -0.14 0.41 -0.40 -0.55 8.42 7.72 2kr6A12 LYS 395 HA -0.11 -0.01 0.53 -0.75 4.32 3.97 2kr6A12 LYS 395 HB2 -0.57 0.07 0.20 -0.04 1.87 1.53 2kr6A12 LYS 395 HB3 -0.31 0.15 0.15 -0.04 1.79 1.73 2kr6A12 LYS 395 HG2 -0.37 -0.05 -0.00 -0.04 1.46 1.00 2kr6A12 LYS 395 HG3 -0.17 -0.17 0.15 -0.04 1.46 1.23 2kr6A12 LYS 395 HD2 -0.14 -0.01 0.09 -0.04 1.69 1.59 2kr6A12 LYS 395 HD3 -1.03 0.02 0.05 -0.04 1.68 0.68 2kr6A12 LYS 395 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.84 2kr6A12 LYS 395 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 2kr6A12 ALA 396 H -0.09 0.40 -0.43 -0.55 8.40 7.74 2kr6A12 ALA 396 HA -0.05 -0.24 0.56 -0.75 4.34 3.85 2kr6A12 ALA 396 HB3 -0.06 0.09 0.11 -0.04 1.41 1.51 2kr6A12 SER 397 H -0.01 0.39 -0.12 -0.55 8.46 8.17 2kr6A12 SER 397 HA -0.01 0.12 0.49 -0.75 4.49 4.34 2kr6A12 SER 397 HB2 0.02 -0.00 0.17 -0.04 3.95 4.10 2kr6A12 SER 397 HB3 0.02 0.03 -0.02 -0.04 3.93 3.92 2kr6A12 ALA 398 H 0.01 0.22 -0.09 -0.55 8.40 7.99 2kr6A12 ALA 398 HA 0.07 0.17 0.67 -0.75 4.34 4.50 2kr6A12 ALA 398 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 2kr6A12 THR 399 H 0.01 0.11 0.14 -0.55 8.28 7.99 2kr6A12 THR 399 HA 0.07 0.09 0.51 -0.75 4.39 4.30 2kr6A12 THR 399 HB -0.03 -0.15 0.20 -0.04 4.32 4.30 2kr6A12 THR 399 HG23 0.03 -0.02 0.02 -0.04 1.22 1.21 2kr6A12 ALA 400 H -0.00 0.52 0.25 -0.55 8.40 8.62 2kr6A12 ALA 400 HA -0.02 0.08 0.42 -0.75 4.34 4.07 2kr6A12 ALA 400 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.27 2kr6A12 SER 401 H -0.01 -0.00 -0.19 -0.55 8.46 7.71 2kr6A12 SER 401 HA 0.03 0.28 0.90 -0.75 4.49 4.95 2kr6A12 SER 401 HB2 0.04 0.20 -0.15 -0.04 3.95 3.99 2kr6A12 SER 401 HB3 0.02 -0.08 -0.07 -0.04 3.93 3.76 2kr6A12 GLY 402 H -0.05 0.08 -0.05 -0.55 8.43 7.86 2kr6A12 GLY 402 HA2 -0.04 -0.06 0.53 -0.51 4.01 3.93 2kr6A12 GLY 402 HA3 -0.11 0.08 0.31 -0.51 4.01 3.78 2kr6A12 ASP 403 H 0.01 0.38 -0.45 -0.55 8.40 7.79 2kr6A12 ASP 403 HA -0.20 0.24 0.87 -0.75 4.63 4.78 2kr6A12 ASP 403 HB2 0.04 0.03 -0.18 -0.04 2.71 2.55 2kr6A12 ASP 403 HB3 0.26 0.01 -0.03 -0.04 2.70 2.90 2kr6A12 TRP 404 H 0.16 0.08 0.15 -0.55 7.97 7.81 2kr6A12 TRP 404 HA -0.01 0.22 0.73 -0.75 4.62 4.81 2kr6A12 TRP 404 HB2 -0.01 -0.00 0.04 -0.04 3.23 3.22 2kr6A12 TRP 404 HB3 -0.00 0.01 0.20 -0.04 3.23 3.39 2kr6A12 TRP 404 HD1 -0.01 -0.05 -0.22 -0.04 7.22 6.89 2kr6A12 TRP 404 HE1 -0.01 0.00 -0.06 -0.04 10.20 10.09 2kr6A12 TRP 404 HE3 -0.00 -0.03 0.06 -0.04 7.59 7.57 2kr6A12 TRP 404 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.38 2kr6A12 TRP 404 HZ3 -0.00 -0.02 0.01 -0.04 7.13 7.08 2kr6A12 TRP 404 HH2 -0.00 -0.01 0.00 -0.04 7.19 7.14 2kr6A12 ASN 405 H 0.05 -0.00 0.11 -0.55 8.53 8.15 2kr6A12 ASN 405 HA 0.09 0.32 0.95 -0.75 4.76 5.37 2kr6A12 ASN 405 HB2 0.05 0.14 0.19 -0.04 2.88 3.21 2kr6A12 ASN 405 HB3 0.05 -0.14 0.19 -0.04 2.79 2.84 2kr6A12 ASN 405 HD21 0.05 0.07 0.03 -0.04 7.03 7.15 2kr6A12 ASN 405 HD22 0.05 -0.06 0.07 -0.04 7.74 7.76 2kr6A12 THR 406 H 0.04 0.26 0.16 -0.55 8.28 8.20 2kr6A12 THR 406 HA 0.03 0.13 0.43 -0.75 4.39 4.22 2kr6A12 THR 406 HB 0.03 0.01 0.09 -0.04 4.32 4.41 2kr6A12 THR 406 HG23 0.03 0.03 0.03 -0.04 1.22 1.28 2kr6A12 THR 407 H 0.03 0.06 -0.49 -0.55 8.28 7.33 2kr6A12 THR 407 HA 0.09 0.10 0.32 -0.75 4.39 4.14 2kr6A12 THR 407 HB -0.05 0.03 -0.13 -0.04 4.32 4.13 2kr6A12 THR 407 HG23 0.05 0.03 -0.03 -0.04 1.22 1.23 2kr6A12 ILE 408 H -0.03 0.22 -0.29 -0.55 8.25 7.61 2kr6A12 ILE 408 HA -0.11 0.07 0.33 -0.75 4.18 3.71 2kr6A12 ILE 408 HB -0.05 0.02 -0.07 -0.04 1.89 1.74 2kr6A12 ILE 408 HG12 -0.08 0.09 -0.09 -0.04 1.49 1.38 2kr6A12 ILE 408 HG13 -0.02 -0.16 0.01 -0.04 1.21 0.99 2kr6A12 ILE 408 HG23 -0.13 -0.03 -0.07 -0.04 0.93 0.66 2kr6A12 ILE 408 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 2kr6A12 ALA 409 H -0.01 0.18 -0.24 -0.55 8.40 7.78 2kr6A12 ALA 409 HA -0.07 0.05 0.44 -0.75 4.34 4.01 2kr6A12 ALA 409 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 2kr6A12 CYS 410 H 0.04 0.55 -0.23 -0.55 8.50 8.31 2kr6A12 CYS 410 HA 0.02 0.02 0.36 -0.75 4.58 4.22 2kr6A12 CYS 410 HB2 0.13 0.05 0.22 -0.04 2.97 3.33 2kr6A12 CYS 410 HB3 0.19 -0.02 -0.02 -0.04 2.97 3.08 2kr6A12 PHE 411 H 0.30 0.57 -0.08 -0.55 8.34 8.58 2kr6A12 PHE 411 HA -0.05 -0.01 0.48 -0.75 4.62 4.28 2kr6A12 PHE 411 HB2 -0.09 0.17 0.12 -0.04 3.15 3.30 2kr6A12 PHE 411 HB3 -0.07 -0.05 0.01 -0.04 3.06 2.91 2kr6A12 PHE 411 HD2 0.04 -0.01 0.04 -0.04 7.28 7.30 2kr6A12 PHE 411 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.40 2kr6A12 PHE 411 HZ 0.10 0.05 -0.02 -0.04 7.32 7.42 2kr6A12 VAL 412 H -0.09 0.42 -0.18 -0.55 8.24 7.85 2kr6A12 VAL 412 HA -0.37 0.01 0.38 -0.75 4.13 3.39 2kr6A12 VAL 412 HB -0.24 0.08 0.21 -0.04 2.12 2.12 2kr6A12 VAL 412 HG13 -0.32 -0.01 -0.09 -0.04 0.97 0.51 2kr6A12 VAL 412 HG23 -1.16 -0.01 0.05 -0.04 0.95 -0.21 2kr6A12 ALA 413 H -0.11 0.70 -0.18 -0.55 8.40 8.26 2kr6A12 ALA 413 HA -0.14 0.04 0.49 -0.75 4.34 3.97 2kr6A12 ALA 413 HB3 -0.12 0.03 0.10 -0.04 1.41 1.38 2kr6A12 ILE 414 H -0.16 0.45 -0.13 -0.55 8.25 7.86 2kr6A12 ILE 414 HA -0.35 0.01 0.49 -0.75 4.18 3.58 2kr6A12 ILE 414 HB -0.28 0.09 0.27 -0.04 1.89 1.92 2kr6A12 ILE 414 HG12 -0.00 -0.11 -0.01 -0.04 1.49 1.33 2kr6A12 ILE 414 HG13 -0.11 0.19 0.15 -0.04 1.21 1.39 2kr6A12 ILE 414 HG23 -0.32 -0.06 -0.03 -0.04 0.93 0.48 2kr6A12 ILE 414 HD13 -0.32 -0.04 -0.16 -0.04 0.88 0.33 2kr6A12 LEU 415 H -0.15 0.80 0.09 -0.55 8.37 8.57 2kr6A12 LEU 415 HA -0.08 -0.06 0.40 -0.75 4.35 3.86 2kr6A12 LEU 415 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 2kr6A12 LEU 415 HB3 0.10 -0.06 0.13 -0.04 1.64 1.77 2kr6A12 LEU 415 HG -0.12 0.18 0.18 -0.04 1.64 1.83 2kr6A12 LEU 415 HD13 -0.08 -0.00 -0.14 -0.04 0.93 0.67 2kr6A12 LEU 415 HD23 -0.10 -0.02 -0.16 -0.04 0.89 0.56 2kr6A12 ILE 416 H -0.13 0.35 -0.54 -0.55 8.25 7.38 2kr6A12 ILE 416 HA -0.05 0.01 0.41 -0.75 4.18 3.80 2kr6A12 ILE 416 HB -0.13 0.16 0.27 -0.04 1.89 2.15 2kr6A12 ILE 416 HG12 -0.02 -0.08 0.06 -0.04 1.49 1.40 2kr6A12 ILE 416 HG13 -0.07 0.07 0.12 -0.04 1.21 1.29 2kr6A12 ILE 416 HG23 -0.08 -0.03 -0.10 -0.04 0.93 0.68 2kr6A12 ILE 416 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 2kr6A12 GLY 417 H -0.22 0.53 0.01 -0.55 8.43 8.21 2kr6A12 GLY 417 HA2 -0.11 0.04 0.46 -0.51 4.01 3.88 2kr6A12 GLY 417 HA3 -0.24 0.06 0.39 -0.51 4.01 3.72 2kr6A12 LEU 418 H -0.12 0.48 0.00 -0.55 8.37 8.19 2kr6A12 LEU 418 HA 0.01 0.04 0.40 -0.75 4.35 4.05 2kr6A12 LEU 418 HB2 -0.06 -0.12 0.16 -0.04 1.64 1.58 2kr6A12 LEU 418 HB3 -0.04 0.09 0.10 -0.04 1.64 1.74 2kr6A12 LEU 418 HG 0.10 -0.01 -0.04 -0.04 1.64 1.64 2kr6A12 LEU 418 HD13 0.07 0.00 -0.06 -0.04 0.93 0.91 2kr6A12 LEU 418 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.99 2kr6A12 CYS 419 H -0.03 0.49 -0.44 -0.55 8.50 7.97 2kr6A12 CYS 419 HA 0.02 -0.05 0.39 -0.75 4.58 4.18 2kr6A12 CYS 419 HB2 -0.00 0.06 0.15 -0.04 2.97 3.13 2kr6A12 CYS 419 HB3 -0.01 0.21 0.24 -0.04 2.97 3.36 2kr6A12 LEU 420 H -0.02 0.51 -0.11 -0.55 8.37 8.21 2kr6A12 LEU 420 HA 0.01 0.00 0.40 -0.75 4.35 4.00 2kr6A12 LEU 420 HB2 -0.02 0.12 0.24 -0.04 1.64 1.94 2kr6A12 LEU 420 HB3 -0.01 -0.01 0.15 -0.04 1.64 1.73 2kr6A12 LEU 420 HG -0.00 -0.04 0.07 -0.04 1.64 1.64 2kr6A12 LEU 420 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 2kr6A12 LEU 420 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 2kr6A12 THR 421 H 0.01 0.36 -0.07 -0.55 8.28 8.03 2kr6A12 THR 421 HA 0.02 0.05 0.47 -0.75 4.39 4.18 2kr6A12 THR 421 HB 0.04 0.02 0.11 -0.04 4.32 4.44 2kr6A12 THR 421 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 2kr6A12 LEU 422 H 0.05 0.67 0.03 -0.55 8.37 8.57 2kr6A12 LEU 422 HA 0.10 -0.01 0.34 -0.75 4.35 4.02 2kr6A12 LEU 422 HB2 0.13 -0.04 0.10 -0.04 1.64 1.79 2kr6A12 LEU 422 HB3 0.07 0.08 0.11 -0.04 1.64 1.86 2kr6A12 LEU 422 HG 0.16 -0.04 0.00 -0.04 1.64 1.72 2kr6A12 LEU 422 HD13 0.37 -0.02 -0.02 -0.04 0.93 1.22 2kr6A12 LEU 422 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 2kr6A12 LEU 423 H 0.04 0.53 -0.58 -0.55 8.37 7.82 2kr6A12 LEU 423 HA 0.06 -0.01 0.48 -0.75 4.35 4.11 2kr6A12 LEU 423 HB2 0.03 0.05 0.12 -0.04 1.64 1.80 2kr6A12 LEU 423 HB3 0.03 0.20 0.22 -0.04 1.64 2.05 2kr6A12 LEU 423 HG 0.03 -0.06 -0.02 -0.04 1.64 1.55 2kr6A12 LEU 423 HD13 0.03 0.00 -0.18 -0.04 0.93 0.74 2kr6A12 LEU 423 HD23 0.04 -0.04 0.02 -0.04 0.89 0.87 2kr6A12 LEU 424 H 0.04 0.52 0.07 -0.55 8.37 8.44 2kr6A12 LEU 424 HA 0.05 0.00 0.40 -0.75 4.35 4.05 2kr6A12 LEU 424 HB2 0.01 0.16 0.24 -0.04 1.64 2.02 2kr6A12 LEU 424 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 2kr6A12 LEU 424 HG 0.02 0.08 0.14 -0.04 1.64 1.83 2kr6A12 LEU 424 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2kr6A12 LEU 424 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 2kr6A12 LEU 425 H 0.06 0.44 -0.40 -0.55 8.37 7.93 2kr6A12 LEU 425 HA 0.16 0.09 0.61 -0.75 4.35 4.46 2kr6A12 LEU 425 HB2 0.06 0.06 0.03 -0.04 1.64 1.74 2kr6A12 LEU 425 HB3 0.10 -0.03 -0.14 -0.04 1.64 1.53 2kr6A12 LEU 425 HG 0.07 0.08 0.04 -0.04 1.64 1.78 2kr6A12 LEU 425 HD13 0.21 -0.02 -0.03 -0.04 0.93 1.04 2kr6A12 LEU 425 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2kr6A12 ALA 426 H 0.09 0.28 -0.30 -0.55 8.40 7.93 2kr6A12 ALA 426 HA 0.10 -0.05 0.49 -0.75 4.34 4.12 2kr6A12 ALA 426 HB3 0.08 -0.00 0.15 -0.04 1.41 1.60 2kr6A12 ILE 427 H 0.10 0.39 -0.22 -0.55 8.25 7.96 2kr6A12 ILE 427 HA 0.05 0.17 0.74 -0.75 4.18 4.38 2kr6A12 ILE 427 HB 0.08 0.05 0.02 -0.04 1.89 2.00 2kr6A12 ILE 427 HG12 0.05 0.07 -0.06 -0.04 1.49 1.51 2kr6A12 ILE 427 HG13 0.04 -0.06 -0.03 -0.04 1.21 1.11 2kr6A12 ILE 427 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.89 2kr6A12 ILE 427 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 2kr6A12 PHE 428 H 0.21 0.14 -0.21 -0.55 8.34 7.93 2kr6A12 PHE 428 HA 0.02 0.03 0.45 -0.75 4.62 4.36 2kr6A12 PHE 428 HB2 0.02 0.10 0.20 -0.04 3.15 3.43 2kr6A12 PHE 428 HB3 0.02 -0.04 0.19 -0.04 3.06 3.19 2kr6A12 PHE 428 HD2 0.02 0.00 -0.01 -0.04 7.28 7.24 2kr6A12 PHE 428 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.33 2kr6A12 PHE 428 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 2kr6A12 LYS 429 H 0.12 0.22 -0.42 -0.55 8.42 7.78 2kr6A12 LYS 429 HA -0.10 0.05 0.32 -0.75 4.32 3.84 2kr6A12 LYS 429 HB2 -0.25 -0.07 -0.41 -0.04 1.87 1.10 2kr6A12 LYS 429 HB3 -0.03 0.01 -0.04 -0.04 1.79 1.70 2kr6A12 LYS 429 HG2 -0.14 -0.07 0.09 -0.04 1.46 1.31 2kr6A12 LYS 429 HG3 -0.39 0.24 0.26 -0.04 1.46 1.53 2kr6A12 LYS 429 HD2 -0.32 -0.01 0.01 -0.04 1.69 1.33 2kr6A12 LYS 429 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.53 2kr6A12 LYS 429 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2kr6A12 LYS 429 HE3 -0.10 -0.00 0.02 -0.04 2.99 2.87 2kr6A12 LYS 430 H 0.13 0.19 0.10 -0.55 8.42 8.29 2kr6A12 LYS 430 HA 0.07 0.02 0.47 -0.75 4.32 4.13 2kr6A12 LYS 430 HB2 0.05 -0.02 -0.06 -0.04 1.87 1.80 2kr6A12 LYS 430 HB3 0.03 0.23 0.20 -0.04 1.79 2.21 2kr6A12 LYS 430 HG2 0.03 -0.11 -0.47 -0.04 1.46 0.86 2kr6A12 LYS 430 HG3 0.06 0.02 -0.15 -0.04 1.46 1.34 2kr6A12 LYS 430 HD2 0.02 -0.05 -0.10 -0.04 1.69 1.52 2kr6A12 LYS 430 HD3 0.02 0.01 -0.10 -0.04 1.68 1.57 2kr6A12 LYS 430 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2kr6A12 LYS 430 HE3 0.00 0.12 -0.13 -0.04 2.99 2.95 2kr6A12 ALA 431 H 0.10 0.13 0.03 -0.55 8.40 8.11 2kr6A12 ALA 431 HA 0.10 0.00 0.31 -0.75 4.34 4.00 2kr6A12 ALA 431 HB3 0.12 -0.01 0.10 -0.04 1.41 1.59 2kr6A12 LEU 432 H 0.05 0.14 -0.13 -0.55 8.37 7.88 2kr6A12 LEU 432 HA 0.04 0.08 0.25 -0.75 4.35 3.97 2kr6A12 LEU 432 HB2 0.05 -0.10 -0.43 -0.04 1.64 1.12 2kr6A12 LEU 432 HB3 0.04 -0.05 -0.07 -0.04 1.64 1.51 2kr6A12 LEU 432 HG 0.05 0.24 0.28 -0.04 1.64 2.17 2kr6A12 LEU 432 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 2kr6A12 LEU 432 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 2kr6A12 PRO 433 HA -0.02 0.03 0.40 -0.51 4.44 4.34 2kr6A12 PRO 433 HB2 -0.16 0.02 -0.07 -0.04 2.28 2.02 2kr6A12 PRO 433 HB3 -0.03 0.07 -0.05 -0.04 2.02 1.97 2kr6A12 PRO 433 HG2 -0.18 0.03 0.12 -0.04 2.03 1.97 2kr6A12 PRO 433 HG3 -0.05 -0.04 0.09 -0.04 2.03 1.99 2kr6A12 PRO 433 HD2 0.03 -0.06 0.12 -0.04 3.68 3.73 2kr6A12 PRO 433 HD3 0.03 0.15 0.07 -0.04 3.65 3.86 2kr6A12 ALA 434 H -0.02 0.10 0.11 -0.55 8.40 8.04 2kr6A12 ALA 434 HA -0.02 -0.07 0.36 -0.75 4.34 3.86 2kr6A12 ALA 434 HB3 -0.05 -0.00 -0.23 -0.04 1.41 1.08 2kr6A12 LEU 435 H 0.00 0.05 0.06 -0.55 8.37 7.93 2kr6A12 LEU 435 HA 0.01 0.09 0.28 -0.75 4.35 3.98 2kr6A12 LEU 435 HB2 0.01 -0.07 0.16 -0.04 1.64 1.70 2kr6A12 LEU 435 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 2kr6A12 LEU 435 HG 0.01 0.05 0.02 -0.04 1.64 1.68 2kr6A12 LEU 435 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2kr6A12 LEU 435 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 2kr6A12 PRO 436 HA 0.03 0.11 0.36 -0.51 4.44 4.43 2kr6A12 PRO 436 HB2 0.03 -0.00 0.11 -0.04 2.28 2.38 2kr6A12 PRO 436 HB3 0.02 0.03 0.06 -0.04 2.02 2.08 2kr6A12 PRO 436 HG2 0.02 0.01 0.00 -0.04 2.03 2.02 2kr6A12 PRO 436 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2kr6A12 PRO 436 HD2 0.01 -0.09 -0.04 -0.04 3.68 3.51 2kr6A12 PRO 436 HD3 0.01 0.11 0.10 -0.04 3.65 3.82 2kr6A12 ILE 437 H 0.05 0.50 0.31 -0.55 8.25 8.57 2kr6A12 ILE 437 HA 0.12 0.05 0.55 -0.75 4.18 4.15 2kr6A12 ILE 437 HB 0.18 -0.09 0.05 -0.04 1.89 1.98 2kr6A12 ILE 437 HG12 0.07 0.05 0.24 -0.04 1.49 1.80 2kr6A12 ILE 437 HG13 0.07 -0.02 0.33 -0.04 1.21 1.55 2kr6A12 ILE 437 HG23 0.06 0.04 0.02 -0.04 0.93 1.02 2kr6A12 ILE 437 HD13 0.09 0.02 0.14 -0.04 0.88 1.09 2kr6A12 SER 438 H 0.22 0.26 0.24 -0.55 8.46 8.63 2kr6A12 SER 438 HA 0.07 0.17 0.77 -0.75 4.49 4.75 2kr6A12 SER 438 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.85 2kr6A12 SER 438 HB3 0.04 0.08 -0.25 -0.04 3.93 3.77 2kr6A12 ILE 439 H -0.01 0.15 0.08 -0.55 8.25 7.92 2kr6A12 ILE 439 HA -0.03 0.06 0.41 -0.75 4.18 3.87 2kr6A12 ILE 439 HB 0.20 -0.02 -0.03 -0.04 1.89 2.00 2kr6A12 ILE 439 HG12 -0.11 0.03 0.09 -0.04 1.49 1.46 2kr6A12 ILE 439 HG13 -0.25 0.06 0.14 -0.04 1.21 1.12 2kr6A12 ILE 439 HG23 0.04 0.00 0.04 -0.04 0.93 0.97 2kr6A12 ILE 439 HD13 -0.66 -0.01 -0.05 -0.04 0.88 0.12 2kr6A12 THR 440 H 0.01 0.24 0.32 -0.55 8.28 8.30 2kr6A12 THR 440 HA 0.20 0.21 0.84 -0.75 4.39 4.88 2kr6A12 THR 440 HB 0.32 -0.01 -0.01 -0.04 4.32 4.58 2kr6A12 THR 440 HG23 0.23 -0.02 0.03 -0.04 1.22 1.42 2kr6A12 PHE 441 H 0.51 0.18 0.11 -0.55 8.34 8.58 2kr6A12 PHE 441 HA 0.00 0.06 0.39 -0.75 4.62 4.32 2kr6A12 PHE 441 HB2 0.04 0.02 0.19 -0.04 3.15 3.36 2kr6A12 PHE 441 HB3 0.00 -0.11 0.07 -0.04 3.06 2.97 2kr6A12 PHE 441 HD2 0.05 -0.04 0.08 -0.04 7.28 7.33 2kr6A12 PHE 441 HE2 0.06 0.05 0.02 -0.04 7.38 7.47 2kr6A12 PHE 441 HZ 0.07 0.06 -0.03 -0.04 7.32 7.37 2kr6A12 GLY 442 H -0.13 0.21 0.20 -0.55 8.43 8.17 2kr6A12 GLY 442 HA2 -0.84 0.08 0.40 -0.51 4.01 3.14 2kr6A12 GLY 442 HA3 -0.82 0.09 0.36 -0.51 4.01 3.13 2kr6A12 LEU 443 H 0.10 0.02 -0.52 -0.55 8.37 7.42 2kr6A12 LEU 443 HA 0.13 0.12 0.33 -0.75 4.35 4.17 2kr6A12 LEU 443 HB2 0.08 -0.07 0.09 -0.04 1.64 1.69 2kr6A12 LEU 443 HB3 -0.09 0.08 0.01 -0.04 1.64 1.60 2kr6A12 LEU 443 HG 0.01 0.07 0.01 -0.04 1.64 1.69 2kr6A12 LEU 443 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 2kr6A12 LEU 443 HD23 0.18 -0.02 -0.03 -0.04 0.89 0.98 2kr6A12 VAL 444 H 0.04 0.13 -0.02 -0.55 8.24 7.84 2kr6A12 VAL 444 HA 0.00 0.09 0.42 -0.75 4.13 3.89 2kr6A12 VAL 444 HB 0.06 0.03 0.03 -0.04 2.12 2.20 2kr6A12 VAL 444 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2kr6A12 VAL 444 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 2kr6A12 PHE 445 H 0.17 0.30 -0.36 -0.55 8.34 7.89 2kr6A12 PHE 445 HA 0.05 0.09 0.36 -0.75 4.62 4.37 2kr6A12 PHE 445 HB2 -0.05 0.18 -0.10 -0.04 3.15 3.14 2kr6A12 PHE 445 HB3 -0.33 -0.12 0.08 -0.04 3.06 2.64 2kr6A12 PHE 445 HD2 0.10 -0.04 -0.18 -0.04 7.28 7.13 2kr6A12 PHE 445 HE2 0.09 0.06 0.00 -0.04 7.38 7.50 2kr6A12 PHE 445 HZ 0.08 0.03 -0.04 -0.04 7.32 7.34 2kr6A12 TYR 446 H 0.01 0.57 0.04 -0.55 8.29 8.35 2kr6A12 TYR 446 HA 0.22 -0.02 0.40 -0.75 4.56 4.41 2kr6A12 TYR 446 HB2 0.27 0.16 0.16 -0.04 3.06 3.61 2kr6A12 TYR 446 HB3 0.07 -0.08 0.04 -0.04 2.98 2.97 2kr6A12 TYR 446 HD2 0.18 0.02 -0.02 -0.04 7.15 7.29 2kr6A12 TYR 446 HE2 -0.01 0.02 0.02 -0.04 6.85 6.83 2kr6A12 PHE 447 H 0.53 0.46 -0.21 -0.55 8.34 8.57 2kr6A12 PHE 447 HA -0.08 0.06 0.35 -0.75 4.62 4.20 2kr6A12 PHE 447 HB2 0.04 0.11 0.16 -0.04 3.15 3.42 2kr6A12 PHE 447 HB3 0.01 -0.06 -0.00 -0.04 3.06 2.97 2kr6A12 PHE 447 HD2 0.08 -0.04 0.07 -0.04 7.28 7.36 2kr6A12 PHE 447 HE2 0.10 -0.04 -0.32 -0.04 7.38 7.08 2kr6A12 PHE 447 HZ 0.07 0.21 -0.16 -0.04 7.32 7.40 2kr6A12 ALA 448 H 0.18 0.37 -0.49 -0.55 8.40 7.91 2kr6A12 ALA 448 HA 0.15 0.05 0.56 -0.75 4.34 4.34 2kr6A12 ALA 448 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.48 2kr6A12 THR 449 H 0.04 0.80 0.17 -0.55 8.28 8.73 2kr6A12 THR 449 HA 0.04 0.06 0.42 -0.75 4.39 4.16 2kr6A12 THR 449 HB -0.01 0.06 0.13 -0.04 4.32 4.46 2kr6A12 THR 449 HG23 0.26 0.08 -0.01 -0.04 1.22 1.51 2kr6A12 ASP 450 H 0.05 0.32 -0.79 -0.55 8.40 7.43 2kr6A12 ASP 450 HA -0.04 -0.09 0.37 -0.75 4.63 4.11 2kr6A12 ASP 450 HB2 -0.24 -0.02 0.07 -0.04 2.71 2.49 2kr6A12 ASP 450 HB3 -0.25 0.29 0.03 -0.04 2.70 2.73 2kr6A12 TYR 451 H 0.19 0.40 -0.60 -0.55 8.29 7.72 2kr6A12 TYR 451 HA 0.11 0.14 0.58 -0.75 4.56 4.65 2kr6A12 TYR 451 HB2 0.13 0.12 0.12 -0.04 3.06 3.38 2kr6A12 TYR 451 HB3 0.08 -0.04 0.09 -0.04 2.98 3.07 2kr6A12 TYR 451 HD2 0.22 0.02 0.07 -0.04 7.15 7.42 2kr6A12 TYR 451 HE2 0.01 -0.03 0.01 -0.04 6.85 6.80 2kr6A12 LEU 452 H 0.09 0.37 -0.59 -0.55 8.37 7.69 2kr6A12 LEU 452 HA 0.09 0.17 0.82 -0.75 4.35 4.68 2kr6A12 LEU 452 HB2 0.07 -0.07 0.18 -0.04 1.64 1.78 2kr6A12 LEU 452 HB3 0.06 0.01 0.01 -0.04 1.64 1.68 2kr6A12 LEU 452 HG 0.11 0.16 -0.41 -0.04 1.64 1.45 2kr6A12 LEU 452 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 2kr6A12 LEU 452 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2kr6A12 VAL 453 H 0.06 0.15 0.21 -0.55 8.24 8.11 2kr6A12 VAL 453 HA 0.02 0.22 0.91 -0.75 4.13 4.53 2kr6A12 VAL 453 HB 0.06 -0.11 0.00 -0.04 2.12 2.04 2kr6A12 VAL 453 HG13 0.03 0.01 -0.07 -0.04 0.97 0.91 2kr6A12 VAL 453 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.86 2kr6A12 GLN 454 H 0.04 0.08 -0.04 -0.55 8.47 8.01 2kr6A12 GLN 454 HA -0.00 -0.03 0.24 -0.75 4.36 3.82 2kr6A12 GLN 454 HB2 -0.05 0.14 -0.20 -0.04 2.15 2.00 2kr6A12 GLN 454 HB3 -0.05 0.18 0.23 -0.04 2.02 2.35 2kr6A12 GLN 454 HG2 -0.10 -0.06 -0.11 -0.04 2.40 2.08 2kr6A12 GLN 454 HG3 -0.13 -0.05 0.03 -0.04 2.39 2.20 2kr6A12 GLN 454 HE21 -0.15 -0.06 -0.15 -0.04 6.97 6.57 2kr6A12 GLN 454 HE22 -0.05 0.03 -0.05 -0.04 7.69 7.58 2kr6A12 PRO 455 HA -0.01 0.16 0.37 -0.51 4.44 4.46 2kr6A12 PRO 455 HB2 -0.36 -0.17 0.18 -0.04 2.28 1.89 2kr6A12 PRO 455 HB3 -0.17 0.09 0.12 -0.04 2.02 2.01 2kr6A12 PRO 455 HG2 -0.22 -0.07 -0.00 -0.04 2.03 1.70 2kr6A12 PRO 455 HG3 -0.15 0.03 0.09 -0.04 2.03 1.96 2kr6A12 PRO 455 HD2 -0.03 0.21 0.13 -0.04 3.68 3.95 2kr6A12 PRO 455 HD3 0.11 0.12 0.11 -0.04 3.65 3.94 2kr6A12 PHE 456 H 0.01 0.17 0.16 -0.55 8.34 8.13 2kr6A12 PHE 456 HA -0.12 0.19 0.45 -0.75 4.62 4.39 2kr6A12 PHE 456 HB2 -0.18 0.02 0.24 -0.04 3.15 3.19 2kr6A12 PHE 456 HB3 -0.17 -0.02 0.03 -0.04 3.06 2.86 2kr6A12 PHE 456 HD2 -0.09 -0.02 0.03 -0.04 7.28 7.16 2kr6A12 PHE 456 HE2 -0.05 0.03 0.01 -0.04 7.38 7.34 2kr6A12 PHE 456 HZ -0.04 0.03 0.02 -0.04 7.32 7.29 2kr6A12 MET 457 H -0.17 0.03 -0.57 -0.55 8.47 7.21 2kr6A12 MET 457 HA -0.15 -0.12 0.31 -0.75 4.52 3.81 2kr6A12 MET 457 HB2 -0.17 0.06 -0.10 -0.04 2.15 1.90 2kr6A12 MET 457 HB3 -0.16 0.14 -0.07 -0.04 2.03 1.90 2kr6A12 MET 457 HG2 -0.30 -0.06 -0.01 -0.04 2.63 2.22 2kr6A12 MET 457 HG3 -0.37 -0.05 -0.01 -0.04 2.56 2.09 2kr6A12 MET 457 HE3 -0.17 -0.01 -0.04 -0.04 2.10 1.85 2kr6A12 ASP 458 H -0.15 0.32 -0.66 -0.55 8.40 7.36 2kr6A12 ASP 458 HA -0.13 0.18 0.18 -0.75 4.63 4.11 2kr6A12 ASP 458 HB2 -0.10 0.00 -0.07 -0.04 2.71 2.50 2kr6A12 ASP 458 HB3 -0.11 0.09 -0.00 -0.04 2.70 2.63 2kr6A12 GLN 459 H -0.26 0.21 -0.17 -0.55 8.47 7.70 2kr6A12 GLN 459 HA -0.26 0.15 0.63 -0.75 4.36 4.12 2kr6A12 GLN 459 HB2 -0.33 0.01 0.06 -0.04 2.15 1.86 2kr6A12 GLN 459 HB3 -0.36 -0.07 0.16 -0.04 2.02 1.72 2kr6A12 GLN 459 HG2 -0.11 -0.02 -0.13 -0.04 2.40 2.10 2kr6A12 GLN 459 HG3 -0.13 0.03 0.02 -0.04 2.39 2.26 2kr6A12 GLN 459 HE21 -0.11 0.02 -0.01 -0.04 6.97 6.84 2kr6A12 GLN 459 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.53 2kr6A12 LEU 460 H -0.14 0.32 0.09 -0.55 8.37 8.10 2kr6A12 LEU 460 HA 0.01 0.07 0.39 -0.75 4.35 4.07 2kr6A12 LEU 460 HB2 -0.02 0.01 0.04 -0.04 1.64 1.62 2kr6A12 LEU 460 HB3 -0.03 0.01 -0.07 -0.04 1.64 1.50 2kr6A12 LEU 460 HG 0.07 -0.03 -0.01 -0.04 1.64 1.63 2kr6A12 LEU 460 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 2kr6A12 LEU 460 HD23 0.08 0.01 0.02 -0.04 0.89 0.96 2kr6A12 ALA 461 H -0.07 -0.02 -0.00 -0.55 8.40 7.76 2kr6A12 ALA 461 HA 0.03 -0.00 0.43 -0.75 4.34 4.04 2kr6A12 ALA 461 HB3 -0.05 -0.06 0.07 -0.04 1.41 1.33 2kr6A12 PHE 462 H 0.02 -0.13 -1.30 -0.55 8.34 6.37 2kr6A12 PHE 462 HA -0.31 0.18 0.30 -0.75 4.62 4.04 2kr6A12 PHE 462 HB2 -0.10 -0.00 -0.52 -0.04 3.15 2.49 2kr6A12 PHE 462 HB3 -0.11 -0.02 0.04 -0.04 3.06 2.93 2kr6A12 PHE 462 HD2 -0.13 0.15 0.05 -0.04 7.28 7.31 2kr6A12 PHE 462 HE2 -0.08 -0.03 0.03 -0.04 7.38 7.26 2kr6A12 PHE 462 HZ -0.07 -0.05 0.02 -0.04 7.32 7.19 2kr6A12 HIS 463 H -0.46 0.07 0.10 -0.55 8.41 7.57 2kr6A12 HIS 463 HA -0.09 0.12 0.59 -0.75 4.63 4.49 2kr6A12 HIS 463 HB2 -0.01 -0.04 0.23 -0.04 3.26 3.40 2kr6A12 HIS 463 HB3 -0.04 0.02 0.12 -0.04 3.20 3.26 2kr6A12 HIS 463 HD2 -0.20 0.04 -0.08 -0.04 6.97 6.69 2kr6A12 HIS 463 HE1 -0.30 -0.03 0.01 -0.04 7.75 7.38 2kr6A12 GLN 464 H -0.03 0.47 -0.10 -0.55 8.47 8.25 2kr6A12 GLN 464 HA 0.13 0.15 0.69 -0.75 4.36 4.57 2kr6A12 GLN 464 HB2 -0.07 0.09 -0.06 -0.04 2.15 2.08 2kr6A12 GLN 464 HB3 0.06 -0.14 -0.02 -0.04 2.02 1.88 2kr6A12 GLN 464 HG2 0.11 -0.02 -0.18 -0.04 2.40 2.27 2kr6A12 GLN 464 HG3 0.09 0.12 -0.02 -0.04 2.39 2.54 2kr6A12 GLN 464 HE21 0.09 0.02 -0.03 -0.04 6.97 7.01 2kr6A12 GLN 464 HE22 0.10 -0.04 -0.02 -0.04 7.69 7.69 2kr6A12 PHE 465 H 0.22 0.24 0.04 -0.55 8.34 8.28 2kr6A12 PHE 465 HA 0.05 0.00 0.39 -0.75 4.62 4.30 2kr6A12 PHE 465 HB2 0.03 0.03 -0.46 -0.04 3.15 2.71 2kr6A12 PHE 465 HB3 0.10 -0.02 -0.12 -0.04 3.06 2.97 2kr6A12 PHE 465 HD2 0.13 -0.02 -0.04 -0.04 7.28 7.31 2kr6A12 PHE 465 HE2 0.05 -0.00 -0.02 -0.04 7.38 7.37 2kr6A12 PHE 465 HZ -0.36 0.00 -0.08 -0.04 7.32 6.84 2kr6A12 TYR 466 H 0.80 0.15 0.06 -0.55 8.29 8.74 2kr6A12 TYR 466 HA 0.28 -0.04 0.36 -0.75 4.56 4.41 2kr6A12 TYR 466 HB2 0.22 0.08 -0.39 -0.04 3.06 2.93 2kr6A12 TYR 466 HB3 0.10 0.01 0.15 -0.04 2.98 3.20 2kr6A12 TYR 466 HD2 0.24 -0.01 0.00 -0.04 7.15 7.34 2kr6A12 TYR 466 HE2 0.16 0.01 -0.01 -0.04 6.85 6.97 2kr6A12 ILE 467 H -0.25 0.08 -0.05 -0.55 8.25 7.48 2kr6A12 ILE 467 HA -0.32 -0.01 0.12 -0.75 4.18 3.21 2kr6A12 ILE 467 HB 0.05 0.26 -0.10 -0.04 1.89 2.06 2kr6A12 ILE 467 HG12 -0.06 -0.00 -0.05 -0.04 1.49 1.33 2kr6A12 ILE 467 HG13 -0.17 -0.09 -0.08 -0.04 1.21 0.82 2kr6A12 ILE 467 HG23 0.01 -0.00 0.01 -0.04 0.93 0.90 2kr6A12 ILE 467 HD13 0.04 0.02 -0.15 -0.04 0.88 0.74