============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 26 0.840 24.329 16.300 50.423 -99.200 -91.000 PHE 41 1.000 11.373 5.066 55.627 -99.200 -91.000 PHE 43 1.000 14.162 2.823 44.938 -99.200 -91.000 PHE 54 1.000 20.160 6.038 46.990 -99.200 -91.000 PHE 62 1.000 21.991 18.161 54.208 -99.200 -91.000 PHE 85 1.000 21.237 24.549 58.276 -99.200 -91.000 PHE 94 1.000 23.950 17.166 73.502 -99.200 -91.000 TYR 96 0.840 19.101 24.134 81.143 -99.200 -91.000 TYR 110 0.840 16.742 8.458 95.074 -99.200 -91.000 HIS 118 0.900 11.507 27.147 85.253 -99.200 -91.000 HIS 124 0.900 18.846 34.758 76.856 -99.200 -91.000 TYR 127 0.840 11.602 30.331 66.717 -99.200 -91.000 PHE 137 1.000 17.880 17.551 80.265 -99.200 -91.000 TYR 148 0.840 30.939 10.723 85.565 -99.200 -91.000 TRP 155 1.040 19.376 7.009 81.237 -99.200 -91.000 TRP6 155 1.020 17.887 7.584 79.482 -99.200 -91.000 TRP 156 1.040 13.250 4.142 83.604 -99.200 -91.000 TRP6 156 1.020 14.462 3.774 85.604 -99.200 -91.000 HIS 167 0.900 10.733 9.258 86.819 -99.200 -91.000 TYR 170 0.840 21.313 8.952 92.131 -99.200 -91.000 TYR 174 0.840 26.342 9.394 94.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3keyA1 ARG 312 HA 0.02 -0.02 0.18 -0.75 4.34 3.76 3keyA1 ARG 312 HB2 0.03 -0.01 -0.11 -0.04 1.90 1.77 3keyA1 ARG 312 HB3 0.02 0.02 0.02 -0.04 1.80 1.82 3keyA1 ARG 312 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 3keyA1 ARG 312 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 3keyA1 ARG 312 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 3keyA1 ARG 312 HD3 0.01 -0.08 0.08 -0.04 3.22 3.18 3keyA1 THR 313 H 0.02 0.27 0.09 -0.55 8.28 8.11 3keyA1 THR 313 HA 0.03 0.12 0.85 -0.75 4.39 4.65 3keyA1 THR 313 HB 0.04 0.08 -0.16 -0.04 4.32 4.24 3keyA1 THR 313 HG23 0.02 0.00 -0.06 -0.04 1.22 1.13 3keyA1 SER 314 H 0.02 0.10 0.11 -0.55 8.46 8.15 3keyA1 SER 314 HA -0.01 0.19 0.45 -0.75 4.49 4.36 3keyA1 SER 314 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 3keyA1 SER 314 HB3 -0.00 0.15 0.12 -0.04 3.93 4.15 3keyA1 ALA 315 H -0.03 0.20 0.18 -0.55 8.40 8.21 3keyA1 ALA 315 HA -0.00 0.15 0.43 -0.75 4.34 4.16 3keyA1 ALA 315 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 3keyA1 LYS 316 H -0.01 0.10 -0.11 -0.55 8.42 7.85 3keyA1 LYS 316 HA -0.01 0.10 0.38 -0.75 4.32 4.03 3keyA1 LYS 316 HB2 -0.01 0.05 0.08 -0.04 1.87 1.94 3keyA1 LYS 316 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 3keyA1 LYS 316 HG2 -0.00 -0.01 -0.27 -0.04 1.46 1.14 3keyA1 LYS 316 HG3 -0.02 0.06 -0.02 -0.04 1.46 1.43 3keyA1 LYS 316 HD2 -0.00 0.06 -0.19 -0.04 1.69 1.52 3keyA1 LYS 316 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 3keyA1 LYS 316 HE2 0.01 -0.09 -0.06 -0.04 2.99 2.81 3keyA1 LYS 316 HE3 0.01 0.01 -0.12 -0.04 2.99 2.85 3keyA1 SER 317 H 0.01 0.07 -0.31 -0.55 8.46 7.69 3keyA1 SER 317 HA 0.03 0.07 0.45 -0.75 4.49 4.29 3keyA1 SER 317 HB2 0.03 -0.03 0.06 -0.04 3.95 3.97 3keyA1 SER 317 HB3 0.05 0.08 -0.00 -0.04 3.93 4.02 3keyA1 ASN 318 H 0.01 0.40 -0.37 -0.55 8.53 8.02 3keyA1 ASN 318 HA 0.01 0.08 0.44 -0.75 4.76 4.53 3keyA1 ASN 318 HB2 0.01 0.10 0.16 -0.04 2.88 3.11 3keyA1 ASN 318 HB3 0.00 -0.04 -0.03 -0.04 2.79 2.68 3keyA1 ASN 318 HD21 0.01 0.06 -0.09 -0.04 7.03 6.97 3keyA1 ASN 318 HD22 0.00 -0.11 -0.10 -0.04 7.74 7.50 3keyA1 LEU 319 H 0.00 0.49 -0.12 -0.55 8.37 8.20 3keyA1 LEU 319 HA 0.00 0.02 0.42 -0.75 4.35 4.05 3keyA1 LEU 319 HB2 0.01 -0.01 0.06 -0.04 1.64 1.67 3keyA1 LEU 319 HB3 -0.01 0.14 0.12 -0.04 1.64 1.84 3keyA1 LEU 319 HG -0.04 0.00 -0.27 -0.04 1.64 1.29 3keyA1 LEU 319 HD13 0.04 -0.02 0.00 -0.04 0.93 0.92 3keyA1 LEU 319 HD23 -0.07 0.00 -0.14 -0.04 0.89 0.64 3keyA1 MET 320 H 0.00 0.49 -0.17 -0.55 8.47 8.25 3keyA1 MET 320 HA 0.00 -0.00 0.34 -0.75 4.52 4.10 3keyA1 MET 320 HB2 0.03 -0.00 0.06 -0.04 2.15 2.20 3keyA1 MET 320 HB3 0.05 0.10 0.15 -0.04 2.03 2.30 3keyA1 MET 320 HG2 0.14 0.03 -0.27 -0.04 2.63 2.49 3keyA1 MET 320 HG3 0.10 -0.03 -0.02 -0.04 2.56 2.56 3keyA1 MET 320 HE3 0.17 0.02 -0.09 -0.04 2.10 2.17 3keyA1 LEU 321 H 0.00 0.55 -0.28 -0.55 8.37 8.10 3keyA1 LEU 321 HA -0.10 0.03 0.36 -0.75 4.35 3.88 3keyA1 LEU 321 HB2 -0.01 0.11 0.11 -0.04 1.64 1.80 3keyA1 LEU 321 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.52 3keyA1 LEU 321 HG 0.03 0.19 0.07 -0.04 1.64 1.89 3keyA1 LEU 321 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.85 3keyA1 LEU 321 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3keyA1 ILE 322 H -0.02 0.36 -0.36 -0.55 8.25 7.68 3keyA1 ILE 322 HA -0.03 0.03 0.43 -0.75 4.18 3.86 3keyA1 ILE 322 HB -0.01 0.12 0.15 -0.04 1.89 2.12 3keyA1 ILE 322 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.35 3keyA1 ILE 322 HG13 -0.01 0.36 0.07 -0.04 1.21 1.58 3keyA1 ILE 322 HG23 -0.01 -0.04 -0.15 -0.04 0.93 0.70 3keyA1 ILE 322 HD13 -0.00 -0.06 -0.22 -0.04 0.88 0.56 3keyA1 LEU 323 H -0.02 0.58 -0.08 -0.55 8.37 8.29 3keyA1 LEU 323 HA -0.01 -0.04 0.33 -0.75 4.35 3.88 3keyA1 LEU 323 HB2 -0.02 0.14 0.12 -0.04 1.64 1.84 3keyA1 LEU 323 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 3keyA1 LEU 323 HG -0.02 0.17 0.02 -0.04 1.64 1.76 3keyA1 LEU 323 HD13 -0.08 -0.03 -0.12 -0.04 0.93 0.66 3keyA1 LEU 323 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 3keyA1 LEU 324 H -0.08 0.50 -0.22 -0.55 8.37 8.02 3keyA1 LEU 324 HA -0.11 -0.01 0.34 -0.75 4.35 3.82 3keyA1 LEU 324 HB2 -0.30 -0.02 0.04 -0.04 1.64 1.32 3keyA1 LEU 324 HB3 -0.28 0.09 0.08 -0.04 1.64 1.49 3keyA1 LEU 324 HG -0.36 0.03 -0.19 -0.04 1.64 1.08 3keyA1 LEU 324 HD13 -0.31 -0.01 -0.02 -0.04 0.93 0.55 3keyA1 LEU 324 HD23 -1.50 -0.02 -0.05 -0.04 0.89 -0.72 3keyA1 GLY 325 H -0.09 0.35 -0.34 -0.55 8.43 7.80 3keyA1 GLY 325 HA2 -0.08 0.02 0.41 -0.51 4.01 3.85 3keyA1 GLY 325 HA3 -0.07 -0.04 0.29 -0.51 4.01 3.68 3keyA1 LEU 326 H -0.04 0.34 -0.31 -0.55 8.37 7.82 3keyA1 LEU 326 HA -0.01 -0.07 0.41 -0.75 4.35 3.92 3keyA1 LEU 326 HB2 -0.00 0.16 0.09 -0.04 1.64 1.85 3keyA1 LEU 326 HB3 0.01 -0.11 -0.07 -0.04 1.64 1.43 3keyA1 LEU 326 HG -0.01 0.26 0.01 -0.04 1.64 1.86 3keyA1 LEU 326 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.80 3keyA1 LEU 326 HD23 0.00 -0.04 -0.05 -0.04 0.89 0.77 3keyA1 GLN 327 H -0.01 0.07 0.14 -0.55 8.47 8.12 3keyA1 GLN 327 HA -0.01 0.20 0.64 -0.75 4.36 4.44 3keyA1 GLN 327 HB2 -0.01 -0.07 0.25 -0.04 2.15 2.28 3keyA1 GLN 327 HB3 -0.01 -0.03 0.17 -0.04 2.02 2.12 3keyA1 GLN 327 HG2 -0.01 0.06 0.09 -0.04 2.40 2.50 3keyA1 GLN 327 HG3 -0.01 -0.05 0.07 -0.04 2.39 2.35 3keyA1 GLN 327 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.80 3keyA1 GLN 327 HE22 -0.03 0.31 -0.03 -0.04 7.69 7.90 3keyA1 MET 328 H 0.00 0.72 -0.06 -0.55 8.47 8.59 3keyA1 MET 328 HA 0.01 0.05 0.52 -0.75 4.52 4.35 3keyA1 MET 328 HB2 0.02 -0.09 0.13 -0.04 2.15 2.16 3keyA1 MET 328 HB3 0.01 0.12 -0.04 -0.04 2.03 2.08 3keyA1 MET 328 HG2 0.01 -0.09 -0.45 -0.04 2.63 2.06 3keyA1 MET 328 HG3 0.03 -0.00 -0.30 -0.04 2.56 2.25 3keyA1 MET 328 HE3 0.01 -0.02 -0.12 -0.04 2.10 1.94 3keyA1 LYS 329 H 0.02 0.13 0.18 -0.55 8.42 8.19 3keyA1 LYS 329 HA 0.02 0.22 0.77 -0.75 4.32 4.58 3keyA1 LYS 329 HB2 0.02 0.00 0.07 -0.04 1.87 1.92 3keyA1 LYS 329 HB3 0.02 -0.04 0.14 -0.04 1.79 1.87 3keyA1 LYS 329 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 3keyA1 LYS 329 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 3keyA1 LYS 329 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3keyA1 LYS 329 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 3keyA1 LYS 329 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3keyA1 LYS 329 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 3keyA1 GLU 330 H 0.03 0.20 0.09 -0.55 8.60 8.37 3keyA1 GLU 330 HA 0.07 0.20 0.80 -0.75 4.29 4.61 3keyA1 GLU 330 HB2 0.04 0.11 0.08 -0.04 2.09 2.28 3keyA1 GLU 330 HB3 0.03 -0.07 -0.22 -0.04 1.99 1.69 3keyA1 GLU 330 HG2 0.03 -0.03 -0.29 -0.04 2.34 2.01 3keyA1 GLU 330 HG3 0.03 -0.06 -0.31 -0.04 2.34 1.96 3keyA1 ILE 331 H 0.12 0.50 0.27 -0.55 8.25 8.59 3keyA1 ILE 331 HA 0.07 0.08 0.60 -0.75 4.18 4.18 3keyA1 ILE 331 HB 0.08 0.13 -0.19 -0.04 1.89 1.86 3keyA1 ILE 331 HG12 0.14 0.16 -0.11 -0.04 1.49 1.64 3keyA1 ILE 331 HG13 0.08 -0.07 0.09 -0.04 1.21 1.27 3keyA1 ILE 331 HG23 0.16 -0.00 -0.14 -0.04 0.93 0.92 3keyA1 ILE 331 HD13 0.07 0.01 -0.19 -0.04 0.88 0.73 3keyA1 SER 332 H 0.08 0.13 0.17 -0.55 8.46 8.30 3keyA1 SER 332 HA 0.04 0.22 0.82 -0.75 4.49 4.82 3keyA1 SER 332 HB2 0.03 0.17 0.17 -0.04 3.95 4.28 3keyA1 SER 332 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 3keyA1 ASN 333 H 0.09 0.76 0.41 -0.55 8.53 9.24 3keyA1 ASN 333 HA 0.58 0.05 0.42 -0.75 4.76 5.06 3keyA1 ASN 333 HB2 0.16 0.18 0.26 -0.04 2.88 3.44 3keyA1 ASN 333 HB3 0.16 -0.02 0.16 -0.04 2.79 3.05 3keyA1 ASN 333 HD21 0.34 0.01 -0.05 -0.04 7.03 7.29 3keyA1 ASN 333 HD22 0.18 0.01 -0.08 -0.04 7.74 7.80 3keyA1 SER 334 H 0.11 0.14 -0.11 -0.55 8.46 8.05 3keyA1 SER 334 HA 0.06 0.12 0.44 -0.75 4.49 4.36 3keyA1 SER 334 HB2 0.03 0.05 0.01 -0.04 3.95 4.00 3keyA1 SER 334 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 3keyA1 ASP 335 H 0.09 0.06 -0.21 -0.55 8.40 7.80 3keyA1 ASP 335 HA 0.05 0.12 0.46 -0.75 4.63 4.51 3keyA1 ASP 335 HB2 0.08 -0.04 0.14 -0.04 2.71 2.84 3keyA1 ASP 335 HB3 0.05 0.05 0.01 -0.04 2.70 2.77 3keyA1 LEU 336 H 0.17 0.50 -0.22 -0.55 8.37 8.27 3keyA1 LEU 336 HA 0.09 0.04 0.38 -0.75 4.35 4.10 3keyA1 LEU 336 HB2 0.21 0.01 -0.02 -0.04 1.64 1.80 3keyA1 LEU 336 HB3 0.38 0.10 0.09 -0.04 1.64 2.18 3keyA1 LEU 336 HG 0.32 -0.01 -0.24 -0.04 1.64 1.67 3keyA1 LEU 336 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 3keyA1 LEU 336 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.83 3keyA1 TYR 337 H 0.12 0.45 -0.16 -0.55 8.29 8.15 3keyA1 TYR 337 HA -0.51 0.00 0.34 -0.75 4.56 3.64 3keyA1 TYR 337 HB2 -0.82 0.06 0.12 -0.04 3.06 2.38 3keyA1 TYR 337 HB3 -0.25 0.08 0.06 -0.04 2.98 2.83 3keyA1 TYR 337 HD2 -1.32 0.01 -0.10 -0.04 7.15 5.71 3keyA1 TYR 337 HE2 -0.12 0.00 -0.07 -0.04 6.85 6.62 3keyA1 LYS 338 H 0.03 0.25 -0.63 -0.55 8.42 7.51 3keyA1 LYS 338 HA -0.05 0.08 0.54 -0.75 4.32 4.14 3keyA1 LYS 338 HB2 0.02 0.13 0.08 -0.04 1.87 2.06 3keyA1 LYS 338 HB3 0.00 -0.07 0.08 -0.04 1.79 1.76 3keyA1 LYS 338 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.41 3keyA1 LYS 338 HG3 0.07 0.28 0.05 -0.04 1.46 1.81 3keyA1 LYS 338 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 3keyA1 LYS 338 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 3keyA1 LYS 338 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 3keyA1 LYS 338 HE3 0.04 0.00 -0.09 -0.04 2.99 2.90 3keyA1 LEU 339 H -0.05 0.42 -0.29 -0.55 8.37 7.90 3keyA1 LEU 339 HA -0.03 0.05 0.53 -0.75 4.35 4.15 3keyA1 LEU 339 HB2 -0.02 0.09 0.16 -0.04 1.64 1.82 3keyA1 LEU 339 HB3 -0.02 -0.14 0.04 -0.04 1.64 1.48 3keyA1 LEU 339 HG 0.01 0.20 0.13 -0.04 1.64 1.94 3keyA1 LEU 339 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 3keyA1 LEU 339 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 3keyA1 LYS 340 H -0.03 0.18 0.21 -0.55 8.42 8.23 3keyA1 LYS 340 HA -0.06 0.12 0.37 -0.75 4.32 4.00 3keyA1 LYS 340 HB2 -0.03 0.07 0.17 -0.04 1.87 2.05 3keyA1 LYS 340 HB3 -0.02 -0.05 0.16 -0.04 1.79 1.83 3keyA1 LYS 340 HG2 -0.03 -0.02 -0.19 -0.04 1.46 1.19 3keyA1 LYS 340 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 3keyA1 LYS 340 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 3keyA1 LYS 340 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.62 3keyA1 LYS 340 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 3keyA1 LYS 340 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3keyA1 GLU 341 H -0.03 0.12 -0.07 -0.55 8.60 8.08 3keyA1 GLU 341 HA -0.02 0.07 0.36 -0.75 4.29 3.95 3keyA1 GLU 341 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 3keyA1 GLU 341 HB3 -0.01 0.06 -0.08 -0.04 1.99 1.91 3keyA1 GLU 341 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 3keyA1 GLU 341 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 3keyA1 VAL 342 H -0.04 0.13 -0.46 -0.55 8.24 7.32 3keyA1 VAL 342 HA -0.00 0.01 0.42 -0.75 4.13 3.80 3keyA1 VAL 342 HB -0.10 0.25 0.09 -0.04 2.12 2.32 3keyA1 VAL 342 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 3keyA1 VAL 342 HG23 0.03 -0.01 -0.00 -0.04 0.95 0.92 3keyA1 ARG 343 H -0.13 0.60 -0.07 -0.55 8.46 8.30 3keyA1 ARG 343 HA -0.25 -0.01 0.40 -0.75 4.34 3.72 3keyA1 ARG 343 HB2 -0.10 0.12 0.14 -0.04 1.90 2.01 3keyA1 ARG 343 HB3 -0.12 -0.09 0.02 -0.04 1.80 1.57 3keyA1 ARG 343 HG2 -0.23 0.20 -0.11 -0.04 1.67 1.49 3keyA1 ARG 343 HG3 -0.17 -0.06 -0.02 -0.04 1.67 1.37 3keyA1 ARG 343 HD2 -0.73 -0.08 -0.00 -0.04 3.22 2.36 3keyA1 ARG 343 HD3 -0.72 0.16 0.06 -0.04 3.22 2.68 3keyA1 SER 344 H -0.05 0.47 -0.27 -0.55 8.46 8.06 3keyA1 SER 344 HA -0.00 0.01 0.37 -0.75 4.49 4.11 3keyA1 SER 344 HB2 -0.01 0.13 0.12 -0.04 3.95 4.15 3keyA1 SER 344 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 3keyA1 VAL 345 H -0.01 0.43 -0.11 -0.55 8.24 8.00 3keyA1 VAL 345 HA 0.02 0.02 0.43 -0.75 4.13 3.84 3keyA1 VAL 345 HB 0.02 0.13 0.15 -0.04 2.12 2.38 3keyA1 VAL 345 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.85 3keyA1 VAL 345 HG23 0.01 0.05 0.01 -0.04 0.95 0.97 3keyA1 VAL 346 H -0.00 0.66 -0.11 -0.55 8.24 8.23 3keyA1 VAL 346 HA 0.07 -0.03 0.37 -0.75 4.13 3.78 3keyA1 VAL 346 HB -0.09 0.10 0.16 -0.04 2.12 2.25 3keyA1 VAL 346 HG13 0.07 -0.03 -0.08 -0.04 0.97 0.89 3keyA1 VAL 346 HG23 0.10 0.03 -0.01 -0.04 0.95 1.03 3keyA1 THR 347 H 0.01 0.84 -0.02 -0.55 8.28 8.56 3keyA1 THR 347 HA 0.09 -0.04 0.43 -0.75 4.39 4.11 3keyA1 THR 347 HB 0.06 0.11 0.15 -0.04 4.32 4.61 3keyA1 THR 347 HG23 0.22 -0.02 -0.07 -0.04 1.22 1.31 3keyA1 SER 348 H 0.06 0.54 -0.19 -0.55 8.46 8.33 3keyA1 SER 348 HA 0.10 0.02 0.42 -0.75 4.49 4.27 3keyA1 SER 348 HB2 0.04 0.04 0.14 -0.04 3.95 4.13 3keyA1 SER 348 HB3 0.04 0.12 0.20 -0.04 3.93 4.25 3keyA1 LEU 349 H 0.06 0.55 -0.08 -0.55 8.37 8.35 3keyA1 LEU 349 HA 0.11 0.02 0.46 -0.75 4.35 4.18 3keyA1 LEU 349 HB2 0.05 0.14 0.16 -0.04 1.64 1.95 3keyA1 LEU 349 HB3 0.07 0.04 0.05 -0.04 1.64 1.77 3keyA1 LEU 349 HG 0.02 -0.06 0.05 -0.04 1.64 1.61 3keyA1 LEU 349 HD13 0.05 -0.03 -0.00 -0.04 0.93 0.91 3keyA1 LEU 349 HD23 0.16 -0.01 0.04 -0.04 0.89 1.03 3keyA1 ALA 350 H 0.03 0.64 -0.18 -0.55 8.40 8.35 3keyA1 ALA 350 HA -0.04 0.02 0.38 -0.75 4.34 3.94 3keyA1 ALA 350 HB3 -0.42 0.02 0.02 -0.04 1.41 0.99 3keyA1 SER 351 H 0.17 0.52 -0.22 -0.55 8.46 8.38 3keyA1 SER 351 HA 0.36 -0.01 0.42 -0.75 4.49 4.52 3keyA1 SER 351 HB2 0.18 -0.05 0.10 -0.04 3.95 4.15 3keyA1 SER 351 HB3 0.26 0.08 0.15 -0.04 3.93 4.37 3keyA1 PHE 352 H 0.26 0.31 -0.35 -0.55 8.34 8.01 3keyA1 PHE 352 HA 0.08 0.05 0.51 -0.75 4.62 4.51 3keyA1 PHE 352 HB2 0.05 -0.01 0.12 -0.04 3.15 3.27 3keyA1 PHE 352 HB3 0.04 0.19 0.22 -0.04 3.06 3.48 3keyA1 PHE 352 HD2 0.03 0.02 -0.03 -0.04 7.28 7.26 3keyA1 PHE 352 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 3keyA1 PHE 352 HZ 0.02 0.00 -0.02 -0.04 7.32 7.27 3keyA1 LEU 353 H 0.14 0.46 -0.04 -0.55 8.37 8.39 3keyA1 LEU 353 HA -0.16 0.02 0.37 -0.75 4.35 3.82 3keyA1 LEU 353 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 3keyA1 LEU 353 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.55 3keyA1 LEU 353 HG 0.14 0.17 0.02 -0.04 1.64 1.93 3keyA1 LEU 353 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 3keyA1 LEU 353 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 3keyA1 PHE 354 H 0.18 0.52 -0.23 -0.55 8.34 8.25 3keyA1 PHE 354 HA -0.01 -0.02 0.41 -0.75 4.62 4.25 3keyA1 PHE 354 HB2 0.14 -0.04 0.10 -0.04 3.15 3.31 3keyA1 PHE 354 HB3 0.10 0.15 0.15 -0.04 3.06 3.42 3keyA1 PHE 354 HD2 0.08 0.01 -0.08 -0.04 7.28 7.25 3keyA1 PHE 354 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 3keyA1 PHE 354 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.27 3keyA1 GLN 355 H 0.08 0.35 -0.21 -0.55 8.47 8.14 3keyA1 GLN 355 HA -0.08 0.02 0.42 -0.75 4.36 3.97 3keyA1 GLN 355 HB2 -0.16 0.09 0.10 -0.04 2.15 2.14 3keyA1 GLN 355 HB3 -0.03 -0.06 0.08 -0.04 2.02 1.97 3keyA1 GLN 355 HG2 0.21 -0.08 0.08 -0.04 2.40 2.57 3keyA1 GLN 355 HG3 0.11 0.26 0.21 -0.04 2.39 2.93 3keyA1 GLN 355 HE21 0.09 -0.04 0.01 -0.04 6.97 6.98 3keyA1 GLN 355 HE22 0.13 -0.01 0.02 -0.04 7.69 7.79 3keyA1 GLN 356 H -0.30 0.30 -0.30 -0.55 8.47 7.62 3keyA1 GLN 356 HA -0.20 0.06 0.50 -0.75 4.36 3.96 3keyA1 GLN 356 HB2 -0.31 0.04 0.07 -0.04 2.15 1.91 3keyA1 GLN 356 HB3 -0.20 -0.09 0.09 -0.04 2.02 1.77 3keyA1 GLN 356 HG2 -1.19 0.29 0.04 -0.04 2.40 1.50 3keyA1 GLN 356 HG3 -0.89 -0.10 -0.03 -0.04 2.39 1.33 3keyA1 GLN 356 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.85 3keyA1 GLN 356 HE22 -0.10 -0.03 0.02 -0.04 7.69 7.54 3keyA1 GLN 357 H -0.22 0.33 -0.43 -0.55 8.47 7.60 3keyA1 GLN 357 HA -0.11 -0.12 0.43 -0.75 4.36 3.80 3keyA1 GLN 357 HB2 -0.31 0.15 0.15 -0.04 2.15 2.10 3keyA1 GLN 357 HB3 -0.15 0.08 0.01 -0.04 2.02 1.91 3keyA1 GLN 357 HG2 -0.09 -0.15 -0.00 -0.04 2.40 2.12 3keyA1 GLN 357 HG3 -0.15 0.26 0.12 -0.04 2.39 2.57 3keyA1 GLN 357 HE21 -0.26 -0.10 0.09 -0.04 6.97 6.65 3keyA1 GLN 357 HE22 -0.79 0.40 0.21 -0.04 7.69 7.46 3keyA1 ASN 358 H -0.07 -0.02 0.19 -0.55 8.53 8.09 3keyA1 ASN 358 HA -0.07 0.10 0.47 -0.75 4.76 4.51 3keyA1 ASN 358 HB2 -0.04 -0.04 0.08 -0.04 2.88 2.84 3keyA1 ASN 358 HB3 -0.04 -0.02 0.14 -0.04 2.79 2.83 3keyA1 ASN 358 HD21 -0.03 -0.01 0.04 -0.04 7.03 7.00 3keyA1 ASN 358 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.69 3keyA1 VAL 359 H -0.04 0.08 0.18 -0.55 8.24 7.90 3keyA1 VAL 359 HA -0.05 0.08 0.45 -0.75 4.13 3.86 3keyA1 VAL 359 HB -0.03 0.04 0.14 -0.04 2.12 2.23 3keyA1 VAL 359 HG13 -0.02 -0.00 0.11 -0.04 0.97 1.01 3keyA1 VAL 359 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 3keyA1 GLY 360 H -0.04 0.15 0.14 -0.55 8.43 8.14 3keyA1 GLY 360 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 3keyA1 GLY 360 HA3 -0.02 0.11 0.54 -0.51 4.01 4.13 3keyA1 VAL 361 H -0.05 0.60 -0.45 -0.55 8.24 7.79 3keyA1 VAL 361 HA -0.03 0.08 0.84 -0.75 4.13 4.27 3keyA1 VAL 361 HB -0.07 0.16 0.07 -0.04 2.12 2.24 3keyA1 VAL 361 HG13 -0.04 -0.04 -0.11 -0.04 0.97 0.74 3keyA1 VAL 361 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.73 3keyA1 MET 362 H -0.01 0.19 -0.01 -0.55 8.47 8.09 3keyA1 MET 362 HA -0.05 0.18 0.71 -0.75 4.52 4.61 3keyA1 MET 362 HB2 0.01 -0.02 -0.00 -0.04 2.15 2.10 3keyA1 MET 362 HB3 0.06 -0.02 0.02 -0.04 2.03 2.04 3keyA1 MET 362 HG2 -0.06 0.14 -0.43 -0.04 2.63 2.24 3keyA1 MET 362 HG3 0.01 -0.06 -0.11 -0.04 2.56 2.35 3keyA1 MET 362 HE3 0.18 -0.03 -0.02 -0.04 2.10 2.18 3keyA1 LYS 363 H 0.03 0.19 0.03 -0.55 8.42 8.11 3keyA1 LYS 363 HA 0.05 0.14 0.75 -0.75 4.32 4.50 3keyA1 LYS 363 HB2 0.04 0.05 -0.00 -0.04 1.87 1.91 3keyA1 LYS 363 HB3 0.04 -0.07 0.07 -0.04 1.79 1.78 3keyA1 LYS 363 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 3keyA1 LYS 363 HG3 0.00 -0.02 -0.09 -0.04 1.46 1.31 3keyA1 LYS 363 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 3keyA1 LYS 363 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 3keyA1 LYS 363 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 3keyA1 LYS 363 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 3keyA1 SER 364 H 0.06 0.10 0.16 -0.55 8.46 8.23 3keyA1 SER 364 HA 0.13 0.17 0.45 -0.75 4.49 4.48 3keyA1 SER 364 HB2 0.09 -0.02 0.14 -0.04 3.95 4.12 3keyA1 SER 364 HB3 0.06 0.14 0.16 -0.04 3.93 4.25 3keyA1 PHE 365 H 0.24 0.21 0.19 -0.55 8.34 8.42 3keyA1 PHE 365 HA 0.08 0.17 0.40 -0.75 4.62 4.51 3keyA1 PHE 365 HB2 -0.03 0.08 0.15 -0.04 3.15 3.31 3keyA1 PHE 365 HB3 0.00 -0.02 0.07 -0.04 3.06 3.08 3keyA1 PHE 365 HD2 -0.05 0.01 -0.07 -0.04 7.28 7.13 3keyA1 PHE 365 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 3keyA1 PHE 365 HZ -0.00 0.12 -0.00 -0.04 7.32 7.40 3keyA1 ASP 366 H 0.16 0.10 -0.11 -0.55 8.40 8.01 3keyA1 ASP 366 HA 0.09 0.11 0.39 -0.75 4.63 4.47 3keyA1 ASP 366 HB2 0.10 0.06 0.09 -0.04 2.71 2.91 3keyA1 ASP 366 HB3 0.07 -0.04 0.05 -0.04 2.70 2.74 3keyA1 SER 367 H 0.05 0.06 -0.40 -0.55 8.46 7.62 3keyA1 SER 367 HA 0.02 0.06 0.39 -0.75 4.49 4.21 3keyA1 SER 367 HB2 0.04 -0.11 0.11 -0.04 3.95 3.94 3keyA1 SER 367 HB3 0.03 0.14 0.00 -0.04 3.93 4.07 3keyA1 LEU 368 H -0.03 0.43 -0.25 -0.55 8.37 7.97 3keyA1 LEU 368 HA -0.02 0.03 0.39 -0.75 4.35 4.00 3keyA1 LEU 368 HB2 -0.31 0.10 0.15 -0.04 1.64 1.54 3keyA1 LEU 368 HB3 -0.13 -0.00 0.04 -0.04 1.64 1.51 3keyA1 LEU 368 HG 0.05 0.10 -0.13 -0.04 1.64 1.61 3keyA1 LEU 368 HD13 0.27 -0.00 -0.08 -0.04 0.93 1.07 3keyA1 LEU 368 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 3keyA1 GLU 369 H -0.15 0.51 -0.19 -0.55 8.60 8.23 3keyA1 GLU 369 HA -0.06 0.06 0.47 -0.75 4.29 4.00 3keyA1 GLU 369 HB2 0.05 0.11 0.16 -0.04 2.09 2.36 3keyA1 GLU 369 HB3 0.09 -0.04 -0.04 -0.04 1.99 1.96 3keyA1 GLU 369 HG2 -0.18 -0.00 -0.06 -0.04 2.34 2.06 3keyA1 GLU 369 HG3 -0.48 0.18 -0.00 -0.04 2.34 2.00 3keyA1 LYS 370 H 0.05 0.54 -0.08 -0.55 8.42 8.38 3keyA1 LYS 370 HA 0.14 0.02 0.47 -0.75 4.32 4.20 3keyA1 LYS 370 HB2 0.01 0.11 0.15 -0.04 1.87 2.10 3keyA1 LYS 370 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 3keyA1 LYS 370 HG2 -0.28 -0.03 0.03 -0.04 1.46 1.14 3keyA1 LYS 370 HG3 0.01 0.08 0.07 -0.04 1.46 1.57 3keyA1 LYS 370 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 3keyA1 LYS 370 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.54 3keyA1 LYS 370 HE2 -0.19 0.00 -0.02 -0.04 2.99 2.73 3keyA1 LYS 370 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3keyA1 GLU 371 H 0.04 0.44 -0.32 -0.55 8.60 8.22 3keyA1 GLU 371 HA 0.05 0.03 0.46 -0.75 4.29 4.07 3keyA1 GLU 371 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 3keyA1 GLU 371 HB3 0.02 0.14 0.14 -0.04 1.99 2.24 3keyA1 GLU 371 HG2 0.03 -0.00 -0.21 -0.04 2.34 2.11 3keyA1 GLU 371 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 3keyA1 ALA 372 H 0.07 0.44 -0.21 -0.55 8.40 8.15 3keyA1 ALA 372 HA 0.07 0.03 0.43 -0.75 4.34 4.11 3keyA1 ALA 372 HB3 0.07 0.03 0.09 -0.04 1.41 1.55 3keyA1 PHE 373 H 0.29 0.65 -0.09 -0.55 8.34 8.64 3keyA1 PHE 373 HA 0.07 -0.01 0.40 -0.75 4.62 4.32 3keyA1 PHE 373 HB2 0.30 0.04 0.11 -0.04 3.15 3.56 3keyA1 PHE 373 HB3 0.17 0.12 0.16 -0.04 3.06 3.46 3keyA1 PHE 373 HD2 0.06 0.02 -0.03 -0.04 7.28 7.29 3keyA1 PHE 373 HE2 0.08 -0.01 -0.08 -0.04 7.38 7.33 3keyA1 PHE 373 HZ 0.15 0.00 0.01 -0.04 7.32 7.44 3keyA1 ARG 374 H 0.12 0.49 -0.25 -0.55 8.46 8.26 3keyA1 ARG 374 HA -0.20 -0.01 0.42 -0.75 4.34 3.79 3keyA1 ARG 374 HB2 0.04 0.04 0.11 -0.04 1.90 2.05 3keyA1 ARG 374 HB3 0.02 0.13 0.14 -0.04 1.80 2.05 3keyA1 ARG 374 HG2 -0.02 -0.08 -0.08 -0.04 1.67 1.45 3keyA1 ARG 374 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 3keyA1 ARG 374 HD2 0.01 0.04 -0.12 -0.04 3.22 3.10 3keyA1 ARG 374 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.11 3keyA1 ASP 375 H 0.01 0.50 -0.26 -0.55 8.40 8.10 3keyA1 ASP 375 HA -0.02 0.02 0.42 -0.75 4.63 4.29 3keyA1 ASP 375 HB2 0.02 0.12 0.19 -0.04 2.71 3.01 3keyA1 ASP 375 HB3 0.01 -0.07 0.01 -0.04 2.70 2.61 3keyA1 LEU 376 H -0.04 0.60 -0.13 -0.55 8.37 8.26 3keyA1 LEU 376 HA -0.04 -0.02 0.41 -0.75 4.35 3.94 3keyA1 LEU 376 HB2 -0.06 0.13 0.14 -0.04 1.64 1.81 3keyA1 LEU 376 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.46 3keyA1 LEU 376 HG 0.02 0.21 0.04 -0.04 1.64 1.88 3keyA1 LEU 376 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.81 3keyA1 LEU 376 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.69 3keyA1 VAL 377 H -0.31 0.63 -0.05 -0.55 8.24 7.95 3keyA1 VAL 377 HA -0.29 0.00 0.36 -0.75 4.13 3.45 3keyA1 VAL 377 HB -0.54 -0.06 -0.02 -0.04 2.12 1.46 3keyA1 VAL 377 HG13 -0.79 0.03 0.02 -0.04 0.97 0.19 3keyA1 VAL 377 HG23 -0.27 0.05 0.08 -0.04 0.95 0.77 3keyA1 ASN 378 H -0.11 0.64 -0.23 -0.55 8.53 8.28 3keyA1 ASN 378 HA -0.02 -0.03 0.40 -0.75 4.76 4.36 3keyA1 ASN 378 HB2 -0.03 0.13 0.15 -0.04 2.88 3.08 3keyA1 ASN 378 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.70 3keyA1 ASN 378 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.89 3keyA1 ASN 378 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.62 3keyA1 ARG 379 H -0.05 0.52 -0.25 -0.55 8.46 8.13 3keyA1 ARG 379 HA -0.02 0.03 0.42 -0.75 4.34 4.02 3keyA1 ARG 379 HB2 -0.03 0.12 0.17 -0.04 1.90 2.11 3keyA1 ARG 379 HB3 -0.02 -0.10 0.01 -0.04 1.80 1.65 3keyA1 ARG 379 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 3keyA1 ARG 379 HG3 -0.02 0.48 0.10 -0.04 1.67 2.20 3keyA1 ARG 379 HD2 -0.02 -0.08 -0.00 -0.04 3.22 3.08 3keyA1 ARG 379 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.11 3keyA1 LEU 380 H -0.06 0.46 -0.18 -0.55 8.37 8.04 3keyA1 LEU 380 HA -0.01 0.00 0.43 -0.75 4.35 4.01 3keyA1 LEU 380 HB2 -0.11 0.16 0.14 -0.04 1.64 1.79 3keyA1 LEU 380 HB3 -0.04 -0.07 -0.06 -0.04 1.64 1.43 3keyA1 LEU 380 HG -0.06 0.15 0.05 -0.04 1.64 1.74 3keyA1 LEU 380 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 3keyA1 LEU 380 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 3keyA1 VAL 381 H -0.03 0.63 -0.00 -0.55 8.24 8.29 3keyA1 VAL 381 HA 0.06 0.29 0.47 -0.75 4.13 4.19 3keyA1 VAL 381 HB 0.04 0.06 0.10 -0.04 2.12 2.28 3keyA1 VAL 381 HG13 0.09 -0.01 -0.04 -0.04 0.97 0.97 3keyA1 VAL 381 HG23 0.11 0.04 -0.10 -0.04 0.95 0.96 3keyA1 SER 382 H -0.00 0.53 -0.32 -0.55 8.46 8.11 3keyA1 SER 382 HA -0.02 0.02 0.41 -0.75 4.49 4.15 3keyA1 SER 382 HB2 -0.01 0.01 0.14 -0.04 3.95 4.04 3keyA1 SER 382 HB3 -0.01 0.12 0.19 -0.04 3.93 4.19 3keyA1 GLN 383 H 0.01 0.32 -0.33 -0.55 8.47 7.92 3keyA1 GLN 383 HA 0.01 0.11 0.79 -0.75 4.36 4.51 3keyA1 GLN 383 HB2 0.01 0.04 0.11 -0.04 2.15 2.28 3keyA1 GLN 383 HB3 0.01 -0.22 0.17 -0.04 2.02 1.94 3keyA1 GLN 383 HG2 0.01 -0.05 -0.03 -0.04 2.40 2.29 3keyA1 GLN 383 HG3 0.00 0.38 0.05 -0.04 2.39 2.78 3keyA1 GLN 383 HE21 0.01 0.02 -0.16 -0.04 6.97 6.80 3keyA1 GLN 383 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.55 3keyA1 GLY 384 H 0.05 0.40 -0.40 -0.55 8.43 7.93 3keyA1 GLY 384 HA2 0.12 0.08 0.18 -0.51 4.01 3.88 3keyA1 GLY 384 HA3 0.09 0.07 0.05 -0.51 4.01 3.71 3keyA1 LEU 385 H 0.03 0.31 -0.19 -0.55 8.37 7.97 3keyA1 LEU 385 HA 0.03 0.08 0.33 -0.75 4.35 4.04 3keyA1 LEU 385 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 3keyA1 LEU 385 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.59 3keyA1 LEU 385 HG 0.02 -0.00 -0.11 -0.04 1.64 1.51 3keyA1 LEU 385 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 3keyA1 LEU 385 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 3keyA1 ILE 386 H 0.04 0.27 -0.22 -0.55 8.25 7.80 3keyA1 ILE 386 HA 0.06 0.18 0.71 -0.75 4.18 4.37 3keyA1 ILE 386 HB 0.07 0.08 0.04 -0.04 1.89 2.04 3keyA1 ILE 386 HG12 -0.04 -0.12 -0.25 -0.04 1.49 1.04 3keyA1 ILE 386 HG13 0.04 -0.02 -0.36 -0.04 1.21 0.83 3keyA1 ILE 386 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 3keyA1 ILE 386 HD13 -0.32 0.01 -0.11 -0.04 0.88 0.42 3keyA1 GLY 387 H 0.11 0.39 0.27 -0.55 8.43 8.65 3keyA1 GLY 387 HA2 0.14 0.25 0.98 -0.51 4.01 4.87 3keyA1 GLY 387 HA3 0.09 0.07 0.27 -0.51 4.01 3.94 3keyA1 LEU 388 H 0.11 0.26 0.09 -0.55 8.37 8.28 3keyA1 LEU 388 HA -0.07 0.13 0.65 -0.75 4.35 4.29 3keyA1 LEU 388 HB2 0.07 0.04 0.05 -0.04 1.64 1.75 3keyA1 LEU 388 HB3 0.02 0.03 0.17 -0.04 1.64 1.82 3keyA1 LEU 388 HG -0.12 -0.13 -0.37 -0.04 1.64 0.99 3keyA1 LEU 388 HD13 -0.46 0.04 -0.16 -0.04 0.93 0.30 3keyA1 LEU 388 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.82 3keyA1 LYS 389 H -0.02 0.27 0.20 -0.55 8.42 8.32 3keyA1 LYS 389 HA 0.00 0.13 0.52 -0.75 4.32 4.22 3keyA1 LYS 389 HB2 -0.00 0.03 0.05 -0.04 1.87 1.90 3keyA1 LYS 389 HB3 0.01 -0.05 0.00 -0.04 1.79 1.72 3keyA1 LYS 389 HG2 -0.01 -0.01 -0.38 -0.04 1.46 1.02 3keyA1 LYS 389 HG3 -0.04 -0.00 -0.23 -0.04 1.46 1.14 3keyA1 LYS 389 HD2 -0.01 -0.04 -0.15 -0.04 1.69 1.45 3keyA1 LYS 389 HD3 -0.01 0.01 -0.15 -0.04 1.68 1.50 3keyA1 LYS 389 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 3keyA1 LYS 389 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 3keyA1 ASP 390 H -0.10 0.38 -0.11 -0.55 8.40 8.02 3keyA1 ASP 390 HA -0.04 0.20 0.74 -0.75 4.63 4.78 3keyA1 ASP 390 HB2 -0.04 0.14 -0.19 -0.04 2.71 2.58 3keyA1 ASP 390 HB3 -0.06 -0.12 0.07 -0.04 2.70 2.55 3keyA1 LYS 391 H -0.04 0.27 0.06 -0.55 8.42 8.16 3keyA1 LYS 391 HA -0.08 0.09 0.44 -0.75 4.32 4.01 3keyA1 LYS 391 HB2 -0.03 0.07 0.09 -0.04 1.87 1.97 3keyA1 LYS 391 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.87 3keyA1 LYS 391 HG2 -0.02 0.03 -0.04 -0.04 1.46 1.40 3keyA1 LYS 391 HG3 -0.03 0.03 -0.38 -0.04 1.46 1.04 3keyA1 LYS 391 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3keyA1 LYS 391 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.64 3keyA1 LYS 391 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 3keyA1 LYS 391 HE3 -0.04 -0.04 0.05 -0.04 2.99 2.91 3keyA1 THR 392 H -0.03 0.10 -0.03 -0.55 8.28 7.78 3keyA1 THR 392 HA -0.02 0.12 0.33 -0.75 4.39 4.07 3keyA1 THR 392 HB -0.02 0.05 0.09 -0.04 4.32 4.40 3keyA1 THR 392 HG23 -0.02 -0.02 0.04 -0.04 1.22 1.18 3keyA1 SER 393 H -0.05 0.03 -0.35 -0.55 8.46 7.54 3keyA1 SER 393 HA -0.03 0.22 0.76 -0.75 4.49 4.69 3keyA1 SER 393 HB2 -0.02 0.00 0.07 -0.04 3.95 3.96 3keyA1 SER 393 HB3 -0.03 0.01 -0.02 -0.04 3.93 3.85 3keyA1 GLU 394 H -0.10 0.25 -0.35 -0.55 8.60 7.86 3keyA1 GLU 394 HA -0.24 0.05 0.36 -0.75 4.29 3.70 3keyA1 GLU 394 HB2 -0.06 0.08 0.09 -0.04 2.09 2.16 3keyA1 GLU 394 HB3 -0.12 -0.10 0.23 -0.04 1.99 1.96 3keyA1 GLU 394 HG2 -0.05 0.14 -0.19 -0.04 2.34 2.20 3keyA1 GLU 394 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.20 3keyA1 THR 395 H -0.20 0.42 0.05 -0.55 8.28 8.00 3keyA1 THR 395 HA -0.14 0.14 0.90 -0.75 4.39 4.53 3keyA1 THR 395 HB -0.08 -0.08 0.01 -0.04 4.32 4.14 3keyA1 THR 395 HG23 -0.00 0.01 -0.27 -0.04 1.22 0.92 3keyA1 PHE 396 H 0.08 0.75 0.32 -0.55 8.34 8.94 3keyA1 PHE 396 HA 0.02 0.11 1.08 -0.75 4.62 5.07 3keyA1 PHE 396 HB2 0.03 0.01 0.07 -0.04 3.15 3.22 3keyA1 PHE 396 HB3 0.02 0.10 -0.02 -0.04 3.06 3.12 3keyA1 PHE 396 HD2 0.03 0.09 -0.18 -0.04 7.28 7.18 3keyA1 PHE 396 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.25 3keyA1 PHE 396 HZ -0.05 0.00 -0.07 -0.04 7.32 7.17 3keyA1 ASP 397 H 0.15 0.87 0.41 -0.55 8.40 9.28 3keyA1 ASP 397 HA 0.06 0.15 0.85 -0.75 4.63 4.94 3keyA1 ASP 397 HB2 0.04 -0.03 0.08 -0.04 2.71 2.76 3keyA1 ASP 397 HB3 0.07 -0.09 0.21 -0.04 2.70 2.85 3keyA1 LEU 398 H 0.06 0.74 0.36 -0.55 8.37 8.99 3keyA1 LEU 398 HA 0.05 0.13 0.84 -0.75 4.35 4.61 3keyA1 LEU 398 HB2 0.03 0.11 -0.06 -0.04 1.64 1.69 3keyA1 LEU 398 HB3 0.03 0.06 0.06 -0.04 1.64 1.75 3keyA1 LEU 398 HG 0.08 -0.07 -0.29 -0.04 1.64 1.32 3keyA1 LEU 398 HD13 0.03 0.06 -0.21 -0.04 0.93 0.77 3keyA1 LEU 398 HD23 0.05 -0.01 -0.22 -0.04 0.89 0.67 3keyA1 LEU 399 H 0.04 0.09 0.06 -0.55 8.37 8.01 3keyA1 LEU 399 HA 0.03 0.08 0.43 -0.75 4.35 4.13 3keyA1 LEU 399 HB2 0.03 0.01 0.10 -0.04 1.64 1.74 3keyA1 LEU 399 HB3 0.03 0.04 0.02 -0.04 1.64 1.69 3keyA1 LEU 399 HG 0.02 0.01 0.17 -0.04 1.64 1.81 3keyA1 LEU 399 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 3keyA1 LEU 399 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 3keyA1 PRO 400 HA 0.03 0.10 0.42 -0.51 4.44 4.48 3keyA1 PRO 400 HB2 0.04 0.20 -0.13 -0.04 2.28 2.35 3keyA1 PRO 400 HB3 0.02 0.10 -0.04 -0.04 2.02 2.06 3keyA1 PRO 400 HG2 0.04 -0.05 -0.07 -0.04 2.03 1.92 3keyA1 PRO 400 HG3 0.02 0.09 -0.02 -0.04 2.03 2.08 3keyA1 PRO 400 HD2 0.05 0.19 -0.33 -0.04 3.68 3.54 3keyA1 PRO 400 HD3 0.03 -0.01 -0.01 -0.04 3.65 3.62 3keyA1 LEU 401 H 0.05 0.17 -0.19 -0.55 8.37 7.86 3keyA1 LEU 401 HA 0.10 0.01 0.46 -0.75 4.35 4.17 3keyA1 LEU 401 HB2 0.06 0.19 0.15 -0.04 1.64 2.00 3keyA1 LEU 401 HB3 0.05 0.14 0.17 -0.04 1.64 1.96 3keyA1 LEU 401 HG 0.09 0.00 -0.22 -0.04 1.64 1.47 3keyA1 LEU 401 HD13 0.22 -0.04 0.01 -0.04 0.93 1.08 3keyA1 LEU 401 HD23 0.02 0.03 -0.07 -0.04 0.89 0.82 3keyA1 LYS 402 H 0.05 0.48 -0.00 -0.55 8.42 8.40 3keyA1 LYS 402 HA 0.08 0.05 0.52 -0.75 4.32 4.20 3keyA1 LYS 402 HB2 0.03 -0.00 0.12 -0.04 1.87 1.98 3keyA1 LYS 402 HB3 0.02 -0.02 0.06 -0.04 1.79 1.81 3keyA1 LYS 402 HG2 -0.03 0.04 0.08 -0.04 1.46 1.50 3keyA1 LYS 402 HG3 0.01 0.11 0.10 -0.04 1.46 1.64 3keyA1 LYS 402 HD2 0.01 -0.12 -0.03 -0.04 1.69 1.51 3keyA1 LYS 402 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 3keyA1 LYS 402 HE2 -0.04 0.24 0.13 -0.04 2.99 3.28 3keyA1 LYS 402 HE3 -0.01 -0.10 0.06 -0.04 2.99 2.90 3keyA1 ASN 403 H 0.06 0.66 -0.16 -0.55 8.53 8.54 3keyA1 ASN 403 HA 0.06 0.02 0.54 -0.75 4.76 4.62 3keyA1 ASN 403 HB2 0.04 0.13 0.15 -0.04 2.88 3.15 3keyA1 ASN 403 HB3 0.05 -0.05 0.03 -0.04 2.79 2.79 3keyA1 ASN 403 HD21 0.03 -0.10 -0.03 -0.04 7.03 6.90 3keyA1 ASN 403 HD22 0.04 0.02 -0.09 -0.04 7.74 7.67 3keyA1 LEU 404 H 0.06 0.55 -0.18 -0.55 8.37 8.25 3keyA1 LEU 404 HA -0.03 0.01 0.46 -0.75 4.35 4.03 3keyA1 LEU 404 HB2 0.03 0.17 0.21 -0.04 1.64 2.00 3keyA1 LEU 404 HB3 -0.10 -0.12 -0.02 -0.04 1.64 1.37 3keyA1 LEU 404 HG -0.02 0.19 0.06 -0.04 1.64 1.83 3keyA1 LEU 404 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 3keyA1 LEU 404 HD23 -0.11 -0.03 -0.04 -0.04 0.89 0.67 3keyA1 PHE 405 H 0.21 0.52 -0.16 -0.55 8.34 8.35 3keyA1 PHE 405 HA -0.12 -0.01 0.43 -0.75 4.62 4.16 3keyA1 PHE 405 HB2 -0.04 0.15 0.19 -0.04 3.15 3.41 3keyA1 PHE 405 HB3 -0.06 0.00 -0.05 -0.04 3.06 2.91 3keyA1 PHE 405 HD2 -0.07 0.10 0.01 -0.04 7.28 7.28 3keyA1 PHE 405 HE2 -0.06 -0.03 -0.08 -0.04 7.38 7.16 3keyA1 PHE 405 HZ -0.05 -0.03 -0.03 -0.04 7.32 7.17 3keyA1 GLU 406 H 0.12 0.49 -0.19 -0.55 8.60 8.46 3keyA1 GLU 406 HA 0.04 0.01 0.43 -0.75 4.29 4.02 3keyA1 GLU 406 HB2 0.07 0.11 0.23 -0.04 2.09 2.46 3keyA1 GLU 406 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.94 3keyA1 GLU 406 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 3keyA1 GLU 406 HG3 0.04 0.07 0.06 -0.04 2.34 2.47 3keyA1 TYR 407 H 0.14 0.62 -0.16 -0.55 8.29 8.34 3keyA1 TYR 407 HA -0.02 -0.01 0.36 -0.75 4.56 4.13 3keyA1 TYR 407 HB2 -0.01 0.08 0.12 -0.04 3.06 3.21 3keyA1 TYR 407 HB3 -0.05 0.13 0.18 -0.04 2.98 3.20 3keyA1 TYR 407 HD2 0.03 0.04 -0.18 -0.04 7.15 7.01 3keyA1 TYR 407 HE2 0.12 -0.02 -0.07 -0.04 6.85 6.84 3keyA1 ALA 408 H -0.09 0.61 -0.17 -0.55 8.40 8.21 3keyA1 ALA 408 HA -0.45 -0.03 0.41 -0.75 4.34 3.51 3keyA1 ALA 408 HB3 -1.05 0.01 0.02 -0.04 1.41 0.36 3keyA1 GLU 409 H -0.15 0.69 -0.10 -0.55 8.60 8.50 3keyA1 GLU 409 HA -0.13 -0.02 0.38 -0.75 4.29 3.76 3keyA1 GLU 409 HB2 -0.03 0.15 0.20 -0.04 2.09 2.36 3keyA1 GLU 409 HB3 -0.04 -0.05 -0.02 -0.04 1.99 1.83 3keyA1 GLU 409 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.27 3keyA1 GLU 409 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.32 3keyA1 LYS 410 H -0.10 0.63 -0.15 -0.55 8.42 8.24 3keyA1 LYS 410 HA -0.08 0.01 0.45 -0.75 4.32 3.95 3keyA1 LYS 410 HB2 -0.15 0.13 0.13 -0.04 1.87 1.93 3keyA1 LYS 410 HB3 -0.10 -0.06 -0.02 -0.04 1.79 1.56 3keyA1 LYS 410 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.33 3keyA1 LYS 410 HG3 -0.05 0.10 0.04 -0.04 1.46 1.52 3keyA1 LYS 410 HD2 -0.04 0.02 -0.11 -0.04 1.69 1.52 3keyA1 LYS 410 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 3keyA1 LYS 410 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 3keyA1 LYS 410 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 3keyA1 ARG 411 H -0.18 0.59 -0.09 -0.55 8.46 8.23 3keyA1 ARG 411 HA -0.10 -0.00 0.41 -0.75 4.34 3.89 3keyA1 ARG 411 HB2 -0.21 0.02 0.10 -0.04 1.90 1.76 3keyA1 ARG 411 HB3 0.09 0.09 0.18 -0.04 1.80 2.12 3keyA1 ARG 411 HG2 0.14 -0.05 -0.07 -0.04 1.67 1.65 3keyA1 ARG 411 HG3 0.13 0.00 -0.29 -0.04 1.67 1.47 3keyA1 ARG 411 HD2 0.00 -0.00 -0.06 -0.04 3.22 3.12 3keyA1 ARG 411 HD3 -0.02 -0.05 0.06 -0.04 3.22 3.17 3keyA1 ILE 412 H -0.04 0.71 -0.08 -0.55 8.25 8.29 3keyA1 ILE 412 HA 0.02 -0.02 0.33 -0.75 4.18 3.76 3keyA1 ILE 412 HB -0.09 0.13 0.10 -0.04 1.89 1.99 3keyA1 ILE 412 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.41 3keyA1 ILE 412 HG13 0.11 0.01 0.03 -0.04 1.21 1.33 3keyA1 ILE 412 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.60 3keyA1 ILE 412 HD13 -0.17 -0.01 -0.17 -0.04 0.88 0.49 3keyA1 SER 413 H -0.08 0.55 -0.25 -0.55 8.46 8.12 3keyA1 SER 413 HA -0.13 -0.00 0.37 -0.75 4.49 3.98 3keyA1 SER 413 HB2 -0.11 0.05 0.12 -0.04 3.95 3.98 3keyA1 SER 413 HB3 -0.08 0.10 0.20 -0.04 3.93 4.11 3keyA1 VAL 414 H -0.06 0.60 -0.09 -0.55 8.24 8.14 3keyA1 VAL 414 HA -0.04 0.03 0.44 -0.75 4.13 3.81 3keyA1 VAL 414 HB -0.05 0.01 0.10 -0.04 2.12 2.15 3keyA1 VAL 414 HG13 -0.04 0.04 0.06 -0.04 0.97 0.99 3keyA1 VAL 414 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.81 3keyA1 LEU 415 H -0.01 0.59 -0.13 -0.55 8.37 8.27 3keyA1 LEU 415 HA 0.02 -0.02 0.35 -0.75 4.35 3.95 3keyA1 LEU 415 HB2 0.03 0.12 0.10 -0.04 1.64 1.85 3keyA1 LEU 415 HB3 0.06 -0.00 -0.08 -0.04 1.64 1.58 3keyA1 LEU 415 HG 0.01 0.15 0.01 -0.04 1.64 1.77 3keyA1 LEU 415 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 3keyA1 LEU 415 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 3keyA1 MET 416 H 0.01 0.58 -0.20 -0.55 8.47 8.32 3keyA1 MET 416 HA 0.28 0.04 0.43 -0.75 4.52 4.53 3keyA1 MET 416 HB2 -0.07 0.13 0.13 -0.04 2.15 2.31 3keyA1 MET 416 HB3 -0.03 -0.05 -0.03 -0.04 2.03 1.88 3keyA1 MET 416 HG2 0.15 -0.04 -0.05 -0.04 2.63 2.66 3keyA1 MET 416 HG3 0.01 0.19 0.03 -0.04 2.56 2.75 3keyA1 MET 416 HE3 -0.01 -0.01 -0.13 -0.04 2.10 1.92 3keyA1 LYS 417 H -0.02 0.48 -0.13 -0.55 8.42 8.19 3keyA1 LYS 417 HA 0.05 0.03 0.41 -0.75 4.32 4.05 3keyA1 LYS 417 HB2 -0.02 0.08 0.16 -0.04 1.87 2.05 3keyA1 LYS 417 HB3 -0.00 -0.07 0.07 -0.04 1.79 1.75 3keyA1 LYS 417 HG2 -0.03 -0.06 0.04 -0.04 1.46 1.37 3keyA1 LYS 417 HG3 -0.07 0.12 0.09 -0.04 1.46 1.56 3keyA1 LYS 417 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.50 3keyA1 LYS 417 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.55 3keyA1 LYS 417 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3keyA1 LYS 417 HE3 -0.08 0.02 -0.05 -0.04 2.99 2.84 3keyA1 LEU 418 H -0.00 0.33 -0.51 -0.55 8.37 7.64 3keyA1 LEU 418 HA -0.03 0.11 0.73 -0.75 4.35 4.40 3keyA1 LEU 418 HB2 -0.01 0.05 0.05 -0.04 1.64 1.70 3keyA1 LEU 418 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.60 3keyA1 LEU 418 HG -0.01 0.07 -0.08 -0.04 1.64 1.58 3keyA1 LEU 418 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.78 3keyA1 LEU 418 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3keyA1 GLN 419 H -0.07 0.40 -0.43 -0.55 8.47 7.83 3keyA1 GLN 419 HA -0.66 0.06 0.31 -0.75 4.36 3.32 3keyA1 GLN 419 HB2 -0.32 0.02 -0.18 -0.04 2.15 1.62 3keyA1 GLN 419 HB3 -0.26 0.03 0.13 -0.04 2.02 1.88 3keyA1 GLN 419 HG2 -0.68 -0.07 0.06 -0.04 2.40 1.67 3keyA1 GLN 419 HG3 -1.12 0.03 0.02 -0.04 2.39 1.28 3keyA1 GLN 419 HE21 -0.10 -0.07 0.01 -0.04 6.97 6.76 3keyA1 GLN 419 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 3keyA1 CYS 420 H 0.00 0.55 -0.07 -0.55 8.50 8.44 3keyA1 CYS 420 HA -0.01 0.06 0.62 -0.75 4.58 4.51 3keyA1 CYS 420 HB2 0.02 0.03 0.00 -0.04 2.97 2.98 3keyA1 CYS 420 HB3 0.05 -0.00 0.04 -0.04 2.97 3.02 3keyA1 TYR 421 H 0.24 0.11 0.19 -0.55 8.29 8.28 3keyA1 TYR 421 HA 0.23 0.29 0.81 -0.75 4.56 5.13 3keyA1 TYR 421 HB2 0.12 -0.06 0.12 -0.04 3.06 3.19 3keyA1 TYR 421 HB3 0.15 -0.01 0.14 -0.04 2.98 3.22 3keyA1 TYR 421 HD2 0.17 0.04 0.14 -0.04 7.15 7.46 3keyA1 TYR 421 HE2 0.20 -0.04 0.06 -0.04 6.85 7.03 3keyA1 THR 422 H 0.15 0.12 0.05 -0.55 8.28 8.05 3keyA1 THR 422 HA -0.04 0.50 0.94 -0.75 4.39 5.04 3keyA1 THR 422 HB 0.06 -0.05 0.08 -0.04 4.32 4.36 3keyA1 THR 422 HG23 -0.16 -0.01 -0.16 -0.04 1.22 0.84 3keyA1 GLY 423 H -0.08 0.54 0.26 -0.55 8.43 8.61 3keyA1 GLY 423 HA2 -0.02 0.13 0.84 -0.51 4.01 4.45 3keyA1 GLY 423 HA3 -0.02 0.06 0.25 -0.51 4.01 3.80 3keyA1 THR 424 H -0.03 0.16 0.16 -0.55 8.28 8.02 3keyA1 THR 424 HA -0.09 0.26 1.00 -0.75 4.39 4.81 3keyA1 THR 424 HB -0.03 -0.01 0.09 -0.04 4.32 4.33 3keyA1 THR 424 HG23 -0.08 -0.02 -0.27 -0.04 1.22 0.81 3keyA1 VAL 425 H -0.12 0.64 0.26 -0.55 8.24 8.48 3keyA1 VAL 425 HA -0.02 0.17 0.81 -0.75 4.13 4.33 3keyA1 VAL 425 HB -0.28 -0.07 0.13 -0.04 2.12 1.86 3keyA1 VAL 425 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.74 3keyA1 VAL 425 HG23 -0.27 0.03 -0.19 -0.04 0.95 0.48 3keyA1 GLN 426 H -0.11 0.20 0.06 -0.55 8.47 8.07 3keyA1 GLN 426 HA -0.14 0.20 0.87 -0.75 4.36 4.53 3keyA1 GLN 426 HB2 -0.87 -0.06 0.16 -0.04 2.15 1.34 3keyA1 GLN 426 HB3 -0.37 -0.00 0.11 -0.04 2.02 1.71 3keyA1 GLN 426 HG2 -0.19 0.06 -0.03 -0.04 2.40 2.20 3keyA1 GLN 426 HG3 -0.25 -0.00 -0.04 -0.04 2.39 2.05 3keyA1 GLN 426 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.94 3keyA1 GLN 426 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.56 3keyA1 LEU 427 H -0.08 0.58 0.19 -0.55 8.37 8.51 3keyA1 LEU 427 HA -0.04 0.05 0.29 -0.75 4.35 3.89 3keyA1 LEU 427 HB2 -0.04 -0.06 -0.15 -0.04 1.64 1.36 3keyA1 LEU 427 HB3 -0.04 0.07 0.01 -0.04 1.64 1.64 3keyA1 LEU 427 HG -0.01 0.02 -0.28 -0.04 1.64 1.32 3keyA1 LEU 427 HD13 -0.02 0.04 -0.29 -0.04 0.93 0.62 3keyA1 LEU 427 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.86 3keyA1 SER 428 H -0.05 0.19 -0.06 -0.55 8.46 7.99 3keyA1 SER 428 HA 0.01 0.11 0.38 -0.75 4.49 4.23 3keyA1 SER 428 HB2 0.05 0.04 0.04 -0.04 3.95 4.04 3keyA1 SER 428 HB3 0.00 0.05 0.12 -0.04 3.93 4.06 3keyA1 HIS 429 H 0.01 0.13 -0.37 -0.55 8.41 7.63 3keyA1 HIS 429 HA -0.01 0.06 0.43 -0.75 4.63 4.36 3keyA1 HIS 429 HB2 0.04 0.14 0.14 -0.04 3.26 3.54 3keyA1 HIS 429 HB3 0.06 0.03 0.01 -0.04 3.20 3.27 3keyA1 HIS 429 HD2 -0.00 -0.05 -0.13 -0.04 6.97 6.74 3keyA1 HIS 429 HE1 0.01 0.03 0.01 -0.04 7.75 7.76 3keyA1 VAL 430 H 0.02 0.39 -0.13 -0.55 8.24 7.97 3keyA1 VAL 430 HA -0.33 0.04 0.40 -0.75 4.13 3.48 3keyA1 VAL 430 HB -0.11 0.13 0.08 -0.04 2.12 2.18 3keyA1 VAL 430 HG13 -0.39 -0.01 -0.13 -0.04 0.97 0.41 3keyA1 VAL 430 HG23 -0.11 0.03 -0.06 -0.04 0.95 0.77 3keyA1 GLN 431 H -0.04 0.55 -0.14 -0.55 8.47 8.29 3keyA1 GLN 431 HA -0.07 0.07 0.36 -0.75 4.36 3.96 3keyA1 GLN 431 HB2 -0.01 0.03 0.07 -0.04 2.15 2.19 3keyA1 GLN 431 HB3 -0.02 -0.06 -0.14 -0.04 2.02 1.75 3keyA1 GLN 431 HG2 -0.02 0.08 0.01 -0.04 2.40 2.43 3keyA1 GLN 431 HG3 -0.03 0.31 0.01 -0.04 2.39 2.64 3keyA1 GLN 431 HE21 0.03 -0.09 0.02 -0.04 6.97 6.89 3keyA1 GLN 431 HE22 0.02 0.30 0.01 -0.04 7.69 7.98 3keyA1 GLU 432 H -0.04 0.53 -0.18 -0.55 8.60 8.36 3keyA1 GLU 432 HA -0.12 0.02 0.45 -0.75 4.29 3.89 3keyA1 GLU 432 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 3keyA1 GLU 432 HB3 -0.04 0.05 0.16 -0.04 1.99 2.12 3keyA1 GLU 432 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 3keyA1 GLU 432 HG3 -0.08 0.03 -0.17 -0.04 2.34 2.07 3keyA1 LYS 433 H -0.08 0.61 -0.06 -0.55 8.42 8.34 3keyA1 LYS 433 HA -0.11 0.02 0.41 -0.75 4.32 3.88 3keyA1 LYS 433 HB2 0.07 -0.01 0.12 -0.04 1.87 2.01 3keyA1 LYS 433 HB3 -0.04 0.05 0.15 -0.04 1.79 1.90 3keyA1 LYS 433 HG2 0.42 -0.05 -0.04 -0.04 1.46 1.76 3keyA1 LYS 433 HG3 0.12 0.02 -0.24 -0.04 1.46 1.32 3keyA1 LYS 433 HD2 0.03 0.02 0.11 -0.04 1.69 1.80 3keyA1 LYS 433 HD3 0.07 -0.03 0.03 -0.04 1.68 1.71 3keyA1 LYS 433 HE2 0.10 -0.01 -0.02 -0.04 2.99 3.02 3keyA1 LYS 433 HE3 0.09 0.00 -0.00 -0.04 2.99 3.04 3keyA1 LEU 434 H -0.17 0.39 -0.26 -0.55 8.37 7.79 3keyA1 LEU 434 HA 0.01 0.18 0.83 -0.75 4.35 4.62 3keyA1 LEU 434 HB2 -0.09 0.03 -0.03 -0.04 1.64 1.51 3keyA1 LEU 434 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.59 3keyA1 LEU 434 HG -0.21 0.02 -0.07 -0.04 1.64 1.34 3keyA1 LEU 434 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.57 3keyA1 LEU 434 HD23 0.09 0.02 -0.15 -0.04 0.89 0.80 3keyA1 HIS 435 H -0.36 0.22 -0.39 -0.55 8.41 7.34 3keyA1 HIS 435 HA -0.03 0.05 0.35 -0.75 4.63 4.24 3keyA1 HIS 435 HB2 -0.03 0.11 0.11 -0.04 3.26 3.42 3keyA1 HIS 435 HB3 -0.04 -0.09 0.17 -0.04 3.20 3.20 3keyA1 HIS 435 HD2 -0.01 -0.07 0.03 -0.04 6.97 6.87 3keyA1 HIS 435 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 3keyA1 LEU 436 H -0.05 0.42 -0.05 -0.55 8.37 8.14 3keyA1 LEU 436 HA -0.07 0.17 0.85 -0.75 4.35 4.55 3keyA1 LEU 436 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.61 3keyA1 LEU 436 HB3 -0.02 -0.06 0.05 -0.04 1.64 1.57 3keyA1 LEU 436 HG -0.01 0.20 -0.49 -0.04 1.64 1.30 3keyA1 LEU 436 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 3keyA1 LEU 436 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 3keyA1 PRO 437 HA 0.01 0.07 0.41 -0.51 4.44 4.42 3keyA1 PRO 437 HB2 -0.09 0.02 -0.01 -0.04 2.28 2.15 3keyA1 PRO 437 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 3keyA1 PRO 437 HG2 -0.12 0.04 0.01 -0.04 2.03 1.92 3keyA1 PRO 437 HG3 -0.03 0.04 -0.04 -0.04 2.03 1.95 3keyA1 PRO 437 HD2 -0.28 0.07 0.11 -0.04 3.68 3.54 3keyA1 PRO 437 HD3 -0.08 0.30 -0.40 -0.04 3.65 3.43 3keyA1 TYR 438 H -0.06 0.07 -0.28 -0.55 8.29 7.47 3keyA1 TYR 438 HA 0.00 0.16 0.51 -0.75 4.56 4.48 3keyA1 TYR 438 HB2 0.01 -0.00 -0.01 -0.04 3.06 3.01 3keyA1 TYR 438 HB3 0.01 0.05 0.05 -0.04 2.98 3.05 3keyA1 TYR 438 HD2 0.01 0.03 -0.22 -0.04 7.15 6.93 3keyA1 TYR 438 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 3keyA1 ILE 439 H 0.06 0.27 -0.37 -0.55 8.25 7.66 3keyA1 ILE 439 HA 0.05 0.20 0.50 -0.75 4.18 4.17 3keyA1 ILE 439 HB -0.00 0.02 0.04 -0.04 1.89 1.91 3keyA1 ILE 439 HG12 -0.00 0.06 -0.10 -0.04 1.49 1.40 3keyA1 ILE 439 HG13 0.01 0.02 -0.02 -0.04 1.21 1.18 3keyA1 ILE 439 HG23 -0.02 0.04 -0.08 -0.04 0.93 0.82 3keyA1 ILE 439 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.66 3keyA1 THR 440 H 0.02 0.33 0.30 -0.55 8.28 8.38 3keyA1 THR 440 HA 0.01 0.29 0.90 -0.75 4.39 4.83 3keyA1 THR 440 HB 0.01 -0.13 0.21 -0.04 4.32 4.37 3keyA1 THR 440 HG23 0.01 0.11 0.01 -0.04 1.22 1.31 3keyA1 THR 441 H 0.00 0.25 0.18 -0.55 8.28 8.16 3keyA1 THR 441 HA -0.01 0.10 0.41 -0.75 4.39 4.14 3keyA1 THR 441 HB -0.01 0.03 0.02 -0.04 4.32 4.31 3keyA1 THR 441 HG23 -0.02 -0.00 -0.04 -0.04 1.22 1.13 3keyA1 ASN 442 H 0.01 0.14 -0.05 -0.55 8.53 8.08 3keyA1 ASN 442 HA 0.02 0.10 0.43 -0.75 4.76 4.55 3keyA1 ASN 442 HB2 0.01 0.02 0.06 -0.04 2.88 2.94 3keyA1 ASN 442 HB3 0.02 0.03 0.02 -0.04 2.79 2.81 3keyA1 ASN 442 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 3keyA1 ASN 442 HD22 0.01 0.04 0.04 -0.04 7.74 7.78 3keyA1 GLY 443 H 0.01 0.10 -0.33 -0.55 8.43 7.67 3keyA1 GLY 443 HA2 0.01 0.04 0.45 -0.51 4.01 4.00 3keyA1 GLY 443 HA3 0.01 0.19 0.30 -0.51 4.01 4.00 3keyA1 ILE 444 H 0.02 0.46 -0.11 -0.55 8.25 8.06 3keyA1 ILE 444 HA 0.06 0.05 0.37 -0.75 4.18 3.91 3keyA1 ILE 444 HB 0.02 0.05 0.09 -0.04 1.89 2.01 3keyA1 ILE 444 HG12 0.02 0.00 -0.04 -0.04 1.49 1.43 3keyA1 ILE 444 HG13 0.00 0.12 -0.02 -0.04 1.21 1.27 3keyA1 ILE 444 HG23 0.14 -0.01 -0.16 -0.04 0.93 0.87 3keyA1 ILE 444 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.67 3keyA1 VAL 445 H 0.03 0.53 -0.24 -0.55 8.24 8.02 3keyA1 VAL 445 HA 0.06 0.01 0.39 -0.75 4.13 3.84 3keyA1 VAL 445 HB 0.04 0.09 0.15 -0.04 2.12 2.37 3keyA1 VAL 445 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.85 3keyA1 VAL 445 HG23 0.02 0.06 -0.01 -0.04 0.95 0.98 3keyA1 ASP 446 H 0.03 0.48 -0.19 -0.55 8.40 8.18 3keyA1 ASP 446 HA 0.03 0.02 0.42 -0.75 4.63 4.35 3keyA1 ASP 446 HB2 0.02 0.12 0.13 -0.04 2.71 2.94 3keyA1 ASP 446 HB3 0.03 -0.07 0.03 -0.04 2.70 2.65 3keyA1 VAL 447 H -0.05 0.43 -0.26 -0.55 8.24 7.81 3keyA1 VAL 447 HA -0.44 0.03 0.42 -0.75 4.13 3.38 3keyA1 VAL 447 HB -0.21 0.08 0.11 -0.04 2.12 2.06 3keyA1 VAL 447 HG13 -1.06 -0.01 -0.24 -0.04 0.97 -0.38 3keyA1 VAL 447 HG23 -0.17 0.05 -0.02 -0.04 0.95 0.77 3keyA1 PHE 448 H 0.10 0.60 -0.08 -0.55 8.34 8.41 3keyA1 PHE 448 HA -0.25 0.01 0.39 -0.75 4.62 4.01 3keyA1 PHE 448 HB2 -0.11 0.11 0.13 -0.04 3.15 3.24 3keyA1 PHE 448 HB3 -0.18 -0.02 -0.05 -0.04 3.06 2.77 3keyA1 PHE 448 HD2 -0.11 0.16 0.01 -0.04 7.28 7.30 3keyA1 PHE 448 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 3keyA1 PHE 448 HZ 0.14 0.02 -0.07 -0.04 7.32 7.37 3keyA1 LYS 449 H -0.03 0.60 -0.16 -0.55 8.42 8.27 3keyA1 LYS 449 HA -0.61 0.02 0.37 -0.75 4.32 3.34 3keyA1 LYS 449 HB2 0.03 0.07 0.15 -0.04 1.87 2.08 3keyA1 LYS 449 HB3 0.12 -0.01 -0.02 -0.04 1.79 1.83 3keyA1 LYS 449 HG2 0.39 -0.03 0.01 -0.04 1.46 1.80 3keyA1 LYS 449 HG3 0.12 0.11 0.03 -0.04 1.46 1.68 3keyA1 LYS 449 HD2 0.12 -0.05 -0.08 -0.04 1.69 1.64 3keyA1 LYS 449 HD3 0.21 0.01 -0.01 -0.04 1.68 1.85 3keyA1 LYS 449 HE2 0.28 0.01 0.01 -0.04 2.99 3.25 3keyA1 LYS 449 HE3 0.18 -0.02 -0.03 -0.04 2.99 3.08 3keyA1 GLU 450 H -0.09 0.49 -0.18 -0.55 8.60 8.27 3keyA1 GLU 450 HA 0.02 0.02 0.42 -0.75 4.29 3.99 3keyA1 GLU 450 HB2 0.06 0.19 0.19 -0.04 2.09 2.50 3keyA1 GLU 450 HB3 0.30 -0.00 -0.06 -0.04 1.99 2.19 3keyA1 GLU 450 HG2 0.10 -0.03 0.03 -0.04 2.34 2.40 3keyA1 GLU 450 HG3 0.20 -0.02 -0.00 -0.04 2.34 2.48 3keyA1 CYS 451 H -0.23 0.54 -0.11 -0.55 8.50 8.15 3keyA1 CYS 451 HA -0.01 0.03 0.46 -0.75 4.58 4.30 3keyA1 CYS 451 HB2 -0.35 0.06 0.09 -0.04 2.97 2.72 3keyA1 CYS 451 HB3 -0.20 -0.03 -0.07 -0.04 2.97 2.63 3keyA1 LEU 452 H -0.43 0.74 -0.11 -0.55 8.37 8.02 3keyA1 LEU 452 HA -0.38 -0.00 0.37 -0.75 4.35 3.59 3keyA1 LEU 452 HB2 -1.60 0.11 0.12 -0.04 1.64 0.22 3keyA1 LEU 452 HB3 -2.10 -0.04 -0.05 -0.04 1.64 -0.60 3keyA1 LEU 452 HG -0.34 0.03 0.02 -0.04 1.64 1.31 3keyA1 LEU 452 HD13 -0.38 -0.03 -0.15 -0.04 0.93 0.33 3keyA1 LEU 452 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.58 3keyA1 LYS 453 H -0.29 0.55 -0.26 -0.55 8.42 7.86 3keyA1 LYS 453 HA 0.23 0.01 0.38 -0.75 4.32 4.19 3keyA1 LYS 453 HB2 0.13 0.09 0.12 -0.04 1.87 2.17 3keyA1 LYS 453 HB3 0.03 0.13 0.17 -0.04 1.79 2.07 3keyA1 LYS 453 HG2 0.08 -0.02 -0.13 -0.04 1.46 1.34 3keyA1 LYS 453 HG3 0.16 -0.02 0.02 -0.04 1.46 1.58 3keyA1 LYS 453 HD2 0.14 0.01 -0.04 -0.04 1.69 1.76 3keyA1 LYS 453 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.66 3keyA1 LYS 453 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 3keyA1 LYS 453 HE3 0.07 0.00 -0.04 -0.04 2.99 2.99 3keyA1 ARG 454 H -0.03 0.50 -0.18 -0.55 8.46 8.20 3keyA1 ARG 454 HA 0.03 0.01 0.42 -0.75 4.34 4.05 3keyA1 ARG 454 HB2 0.01 0.12 0.15 -0.04 1.90 2.14 3keyA1 ARG 454 HB3 0.03 -0.06 0.01 -0.04 1.80 1.74 3keyA1 ARG 454 HG2 0.02 -0.06 0.02 -0.04 1.67 1.60 3keyA1 ARG 454 HG3 0.03 0.24 0.10 -0.04 1.67 2.01 3keyA1 ARG 454 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.19 3keyA1 ARG 454 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.15 3keyA1 THR 455 H -0.04 0.63 -0.12 -0.55 8.28 8.19 3keyA1 THR 455 HA 0.16 -0.01 0.38 -0.75 4.39 4.16 3keyA1 THR 455 HB -0.08 0.08 0.11 -0.04 4.32 4.39 3keyA1 THR 455 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.96 3keyA1 LYS 456 H 0.04 0.61 -0.17 -0.55 8.42 8.35 3keyA1 LYS 456 HA 0.10 0.08 0.31 -0.75 4.32 4.05 3keyA1 LYS 456 HB2 0.22 -0.04 -0.00 -0.04 1.87 2.01 3keyA1 LYS 456 HB3 0.16 0.07 0.07 -0.04 1.79 2.06 3keyA1 LYS 456 HG2 0.07 -0.05 -0.21 -0.04 1.46 1.23 3keyA1 LYS 456 HG3 0.08 0.20 -0.00 -0.04 1.46 1.70 3keyA1 LYS 456 HD2 0.09 -0.09 -0.13 -0.04 1.69 1.52 3keyA1 LYS 456 HD3 0.09 -0.07 -0.03 -0.04 1.68 1.63 3keyA1 LYS 456 HE2 -0.00 -0.10 0.02 -0.04 2.99 2.86 3keyA1 LYS 456 HE3 -0.01 0.26 0.10 -0.04 2.99 3.30 3keyA1 LYS 457 H 0.06 0.34 -0.32 -0.55 8.42 7.94 3keyA1 LYS 457 HA 0.02 0.03 0.47 -0.75 4.32 4.09 3keyA1 LYS 457 HB2 0.03 0.10 0.18 -0.04 1.87 2.13 3keyA1 LYS 457 HB3 0.00 -0.07 -0.01 -0.04 1.79 1.67 3keyA1 LYS 457 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 3keyA1 LYS 457 HG3 0.05 0.13 0.05 -0.04 1.46 1.65 3keyA1 LYS 457 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 3keyA1 LYS 457 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 3keyA1 LYS 457 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 3keyA1 LYS 457 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 3keyA1 GLN 458 H 0.05 0.54 -0.06 -0.55 8.47 8.46 3keyA1 GLN 458 HA -0.16 0.05 0.61 -0.75 4.36 4.11 3keyA1 GLN 458 HB2 0.09 0.04 0.07 -0.04 2.15 2.30 3keyA1 GLN 458 HB3 -0.38 -0.08 0.08 -0.04 2.02 1.60 3keyA1 GLN 458 HG2 -0.05 -0.06 -0.01 -0.04 2.40 2.23 3keyA1 GLN 458 HG3 0.02 0.29 0.08 -0.04 2.39 2.74 3keyA1 GLN 458 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.88 3keyA1 GLN 458 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 3keyA1 TYR 459 H 0.15 0.59 -0.25 -0.55 8.29 8.22 3keyA1 TYR 459 HA -0.01 0.14 0.91 -0.75 4.56 4.85 3keyA1 TYR 459 HB2 -0.03 0.07 0.18 -0.04 3.06 3.25 3keyA1 TYR 459 HB3 -0.05 -0.15 0.16 -0.04 2.98 2.90 3keyA1 TYR 459 HD2 -0.04 0.07 -0.01 -0.04 7.15 7.13 3keyA1 TYR 459 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 3keyA1 PRO 460 HA 0.06 0.30 0.55 -0.51 4.44 4.84 3keyA1 PRO 460 HB2 0.03 -0.07 0.03 -0.04 2.28 2.23 3keyA1 PRO 460 HB3 0.02 0.13 0.15 -0.04 2.02 2.28 3keyA1 PRO 460 HG2 0.00 -0.09 0.02 -0.04 2.03 1.92 3keyA1 PRO 460 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 3keyA1 PRO 460 HD2 -0.06 0.14 -0.22 -0.04 3.68 3.49 3keyA1 PRO 460 HD3 -0.02 0.40 -0.29 -0.04 3.65 3.70 3keyA1 GLU 461 H 0.06 0.12 -0.35 -0.55 8.60 7.89 3keyA1 GLU 461 HA 0.08 0.06 0.47 -0.75 4.29 4.14 3keyA1 GLU 461 HB2 0.07 0.04 -0.06 -0.04 2.09 2.11 3keyA1 GLU 461 HB3 0.08 -0.04 0.05 -0.04 1.99 2.03 3keyA1 GLU 461 HG2 0.04 0.00 -0.00 -0.04 2.34 2.33 3keyA1 GLU 461 HG3 0.04 -0.00 -0.06 -0.04 2.34 2.27 3keyA1 VAL 462 H 0.10 0.35 -0.40 -0.55 8.24 7.74 3keyA1 VAL 462 HA 0.11 0.14 1.00 -0.75 4.13 4.64 3keyA1 VAL 462 HB -0.02 0.07 0.11 -0.04 2.12 2.24 3keyA1 VAL 462 HG13 -0.54 0.00 -0.10 -0.04 0.97 0.29 3keyA1 VAL 462 HG23 -0.12 -0.02 -0.15 -0.04 0.95 0.62 3keyA1 LEU 463 H 0.09 0.56 0.18 -0.55 8.37 8.65 3keyA1 LEU 463 HA -0.00 0.14 0.83 -0.75 4.35 4.57 3keyA1 LEU 463 HB2 0.03 -0.03 0.02 -0.04 1.64 1.62 3keyA1 LEU 463 HB3 0.07 0.01 0.01 -0.04 1.64 1.69 3keyA1 LEU 463 HG -0.04 -0.03 -0.07 -0.04 1.64 1.46 3keyA1 LEU 463 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 3keyA1 LEU 463 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 3keyA1 LYS 464 H 0.02 0.52 0.35 -0.55 8.42 8.76 3keyA1 LYS 464 HA 0.04 0.15 0.67 -0.75 4.32 4.42 3keyA1 LYS 464 HB2 0.09 -0.06 -0.34 -0.04 1.87 1.52 3keyA1 LYS 464 HB3 0.07 0.01 -0.23 -0.04 1.79 1.60 3keyA1 LYS 464 HG2 0.03 -0.02 -0.24 -0.04 1.46 1.19 3keyA1 LYS 464 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.43 3keyA1 LYS 464 HD2 0.09 -0.02 -0.09 -0.04 1.69 1.63 3keyA1 LYS 464 HD3 0.11 0.02 -0.15 -0.04 1.68 1.61 3keyA1 LYS 464 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.92 3keyA1 LYS 464 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.95 3keyA1 ASN 465 H -0.04 0.40 0.26 -0.55 8.53 8.61 3keyA1 ASN 465 HA -0.33 0.17 0.64 -0.75 4.76 4.50 3keyA1 ASN 465 HB2 -0.15 -0.06 -0.06 -0.04 2.88 2.57 3keyA1 ASN 465 HB3 -1.28 0.00 0.02 -0.04 2.79 1.48 3keyA1 ASN 465 HD21 -0.00 -0.00 -0.10 -0.04 7.03 6.88 3keyA1 ASN 465 HD22 0.08 -0.05 -0.16 -0.04 7.74 7.57 3keyA1 TRP 466 H -1.22 0.28 0.20 -0.55 7.97 6.69 3keyA1 TRP 466 HA -0.11 0.29 0.80 -0.75 4.62 4.85 3keyA1 TRP 466 HB2 -0.04 0.03 0.11 -0.04 3.23 3.30 3keyA1 TRP 466 HB3 -0.13 0.05 -0.10 -0.04 3.23 3.01 3keyA1 TRP 466 HD1 -0.15 0.04 -0.21 -0.04 7.22 6.86 3keyA1 TRP 466 HE1 -0.09 0.04 -0.19 -0.04 10.20 9.92 3keyA1 TRP 466 HE3 -0.00 0.02 -0.48 -0.04 7.59 7.09 3keyA1 TRP 466 HZ2 -0.05 0.02 -0.03 -0.04 7.44 7.34 3keyA1 TRP 466 HZ3 0.02 -0.07 -0.08 -0.04 7.13 6.96 3keyA1 TRP 466 HH2 -0.01 -0.03 -0.00 -0.04 7.19 7.10 3keyA1 TRP 467 H 0.66 0.64 0.40 -0.55 7.97 9.12 3keyA1 TRP 467 HA 0.05 0.13 0.72 -0.75 4.62 4.76 3keyA1 TRP 467 HB2 0.10 -0.03 -0.01 -0.04 3.23 3.24 3keyA1 TRP 467 HB3 0.02 -0.01 0.02 -0.04 3.23 3.23 3keyA1 TRP 467 HD1 -0.14 -0.02 0.02 -0.04 7.22 7.05 3keyA1 TRP 467 HE1 -0.14 -0.01 -0.03 -0.04 10.20 9.97 3keyA1 TRP 467 HE3 0.12 0.05 -0.29 -0.04 7.59 7.43 3keyA1 TRP 467 HZ2 -0.09 0.01 -0.07 -0.04 7.44 7.24 3keyA1 TRP 467 HZ3 0.04 0.04 -0.35 -0.04 7.13 6.82 3keyA1 TRP 467 HH2 -0.03 0.01 -0.13 -0.04 7.19 7.01 3keyA1 ILE 468 H 0.42 0.23 0.17 -0.55 8.25 8.52 3keyA1 ILE 468 HA 0.28 0.32 1.11 -0.75 4.18 5.13 3keyA1 ILE 468 HB 0.28 -0.03 0.11 -0.04 1.89 2.22 3keyA1 ILE 468 HG12 0.16 0.06 -0.08 -0.04 1.49 1.59 3keyA1 ILE 468 HG13 0.50 -0.05 -0.35 -0.04 1.21 1.26 3keyA1 ILE 468 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 3keyA1 ILE 468 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.77 3keyA1 ASP 469 H 0.18 0.73 0.34 -0.55 8.40 9.10 3keyA1 ASP 469 HA 0.12 0.17 0.94 -0.75 4.63 5.11 3keyA1 ASP 469 HB2 0.22 0.01 0.05 -0.04 2.71 2.94 3keyA1 ASP 469 HB3 0.11 0.09 -0.00 -0.04 2.70 2.85 3keyA1 LEU 470 H 0.05 0.19 0.20 -0.55 8.37 8.26 3keyA1 LEU 470 HA 0.01 0.14 0.93 -0.75 4.35 4.68 3keyA1 LEU 470 HB2 0.02 0.01 0.17 -0.04 1.64 1.80 3keyA1 LEU 470 HB3 0.01 0.04 0.11 -0.04 1.64 1.75 3keyA1 LEU 470 HG 0.04 0.00 0.00 -0.04 1.64 1.64 3keyA1 LEU 470 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 3keyA1 LEU 470 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 3keyA1 ASP 471 H -0.01 0.54 0.22 -0.55 8.40 8.60 3keyA1 ASP 471 HA -0.00 0.24 0.66 -0.75 4.63 4.77 3keyA1 ASP 471 HB2 -0.03 -0.03 -0.21 -0.04 2.71 2.40 3keyA1 ASP 471 HB3 -0.02 0.02 -0.06 -0.04 2.70 2.60 3keyA1 ASN 480 HA -0.01 -0.08 0.28 -0.75 4.76 4.20 3keyA1 ASN 480 HB2 -0.00 0.01 0.11 -0.04 2.88 2.96 3keyA1 ASN 480 HB3 -0.01 0.03 0.04 -0.04 2.79 2.82 3keyA1 ASN 480 HD21 -0.00 0.03 0.05 -0.04 7.03 7.06 3keyA1 ASN 480 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 3keyA1 SER 481 H -0.02 0.22 -0.03 -0.55 8.46 8.08 3keyA1 SER 481 HA -0.03 0.16 0.88 -0.75 4.49 4.75 3keyA1 SER 481 HB2 -0.04 -0.04 0.14 -0.04 3.95 3.97 3keyA1 SER 481 HB3 -0.02 0.05 0.09 -0.04 3.93 4.00 3keyA1 GLY 482 H -0.04 0.24 -0.00 -0.55 8.43 8.08 3keyA1 GLY 482 HA2 -0.06 0.01 0.40 -0.51 4.01 3.84 3keyA1 GLY 482 HA3 -0.08 0.15 0.62 -0.51 4.01 4.18 3keyA1 ILE 483 H -0.11 0.60 0.37 -0.55 8.25 8.56 3keyA1 ILE 483 HA -0.04 0.14 1.08 -0.75 4.18 4.61 3keyA1 ILE 483 HB -0.07 0.10 0.09 -0.04 1.89 1.97 3keyA1 ILE 483 HG12 -0.23 0.01 0.08 -0.04 1.49 1.31 3keyA1 ILE 483 HG13 -0.27 -0.01 -0.22 -0.04 1.21 0.67 3keyA1 ILE 483 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.66 3keyA1 ILE 483 HD13 -0.49 0.00 -0.14 -0.04 0.88 0.21 3keyA1 LEU 484 H -0.02 0.76 0.28 -0.55 8.37 8.84 3keyA1 LEU 484 HA -0.11 0.23 0.95 -0.75 4.35 4.66 3keyA1 LEU 484 HB2 -0.04 -0.04 -0.23 -0.04 1.64 1.29 3keyA1 LEU 484 HB3 -0.00 -0.09 0.04 -0.04 1.64 1.54 3keyA1 LEU 484 HG -0.40 0.08 -0.25 -0.04 1.64 1.02 3keyA1 LEU 484 HD13 -0.08 0.02 -0.25 -0.04 0.93 0.58 3keyA1 LEU 484 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.76 3keyA1 LEU 485 H -0.13 0.71 0.29 -0.55 8.37 8.69 3keyA1 LEU 485 HA 0.05 0.17 0.94 -0.75 4.35 4.76 3keyA1 LEU 485 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.61 3keyA1 LEU 485 HB3 0.03 0.07 -0.03 -0.04 1.64 1.67 3keyA1 LEU 485 HG -0.24 -0.04 -0.09 -0.04 1.64 1.23 3keyA1 LEU 485 HD13 -0.15 0.00 -0.12 -0.04 0.93 0.62 3keyA1 LEU 485 HD23 -0.24 -0.00 -0.10 -0.04 0.89 0.51 3keyA1 HIS 486 H 0.35 0.73 0.43 -0.55 8.41 9.37 3keyA1 HIS 486 HA 0.19 0.39 1.10 -0.75 4.63 5.56 3keyA1 HIS 486 HB2 0.53 -0.13 0.16 -0.04 3.26 3.78 3keyA1 HIS 486 HB3 0.29 0.04 -0.02 -0.04 3.20 3.47 3keyA1 HIS 486 HD2 0.18 -0.01 -0.26 -0.04 6.97 6.84 3keyA1 HIS 486 HE1 -0.02 -0.02 -0.10 -0.04 7.75 7.56 3keyA1 LEU 487 H 0.26 0.73 0.30 -0.55 8.37 9.12 3keyA1 LEU 487 HA 0.18 0.19 1.10 -0.75 4.35 5.06 3keyA1 LEU 487 HB2 -0.08 0.18 0.09 -0.04 1.64 1.78 3keyA1 LEU 487 HB3 -0.31 0.01 -0.01 -0.04 1.64 1.29 3keyA1 LEU 487 HG 0.09 -0.10 -0.45 -0.04 1.64 1.14 3keyA1 LEU 487 HD13 0.06 0.03 -0.15 -0.04 0.93 0.83 3keyA1 LEU 487 HD23 0.08 0.03 -0.09 -0.04 0.89 0.88 3keyA1 GLU 488 H 0.04 0.70 0.33 -0.55 8.60 9.13 3keyA1 GLU 488 HA 0.26 0.16 0.91 -0.75 4.29 4.86 3keyA1 GLU 488 HB2 0.50 -0.01 -0.07 -0.04 2.09 2.47 3keyA1 GLU 488 HB3 0.20 -0.11 0.11 -0.04 1.99 2.15 3keyA1 GLU 488 HG2 0.17 0.06 -0.25 -0.04 2.34 2.27 3keyA1 GLU 488 HG3 0.24 0.03 0.04 -0.04 2.34 2.61 3keyA1 TYR 489 H 0.35 0.17 0.13 -0.55 8.29 8.39 3keyA1 TYR 489 HA 0.16 0.16 1.06 -0.75 4.56 5.19 3keyA1 TYR 489 HB2 0.20 0.02 0.05 -0.04 3.06 3.30 3keyA1 TYR 489 HB3 0.29 0.09 0.06 -0.04 2.98 3.38 3keyA1 TYR 489 HD2 0.06 0.06 -0.05 -0.04 7.15 7.18 3keyA1 TYR 489 HE2 -0.29 -0.02 -0.31 -0.04 6.85 6.19 3keyA1 ALA 490 H 0.26 0.52 0.04 -0.55 8.40 8.68 3keyA1 ALA 490 HA 0.14 0.04 0.44 -0.75 4.34 4.21 3keyA1 ALA 490 HB3 0.12 0.04 -0.20 -0.04 1.41 1.33 3keyA1 ALA 491 H 0.10 0.10 0.14 -0.55 8.40 8.19 3keyA1 ALA 491 HA 0.09 0.15 0.39 -0.75 4.34 4.22 3keyA1 ALA 491 HB3 0.06 -0.01 0.10 -0.04 1.41 1.53 3keyA1 ALA 492 H 0.09 0.07 -0.05 -0.55 8.40 7.97 3keyA1 ALA 492 HA 0.07 0.02 0.36 -0.75 4.34 4.03 3keyA1 ALA 492 HB3 0.09 0.04 0.10 -0.04 1.41 1.60 3keyA1 TYR 493 H 0.24 0.30 -0.16 -0.55 8.29 8.12 3keyA1 TYR 493 HA 0.03 -0.01 0.43 -0.75 4.56 4.26 3keyA1 TYR 493 HB2 0.08 0.01 0.16 -0.04 3.06 3.28 3keyA1 TYR 493 HB3 0.10 0.12 0.10 -0.04 2.98 3.26 3keyA1 TYR 493 HD2 -0.03 0.00 0.02 -0.04 7.15 7.11 3keyA1 TYR 493 HE2 -0.34 0.01 0.03 -0.04 6.85 6.51 3keyA1 SER 494 H 0.12 0.21 -0.63 -0.55 8.46 7.62 3keyA1 SER 494 HA 0.04 0.10 0.18 -0.75 4.49 4.05 3keyA1 SER 494 HB2 -0.04 0.02 -0.23 -0.04 3.95 3.66 3keyA1 SER 494 HB3 -0.16 0.23 0.43 -0.04 3.93 4.39