============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 1 1.000 4.536 11.172 -6.758 -99.200 -91.000 TYR 6 0.840 12.018 2.602 10.210 -99.200 -91.000 PHE 8 1.000 5.546 -2.799 4.502 -99.200 -91.000 TRP 40 1.040 -2.564 -0.294 8.116 -99.200 -91.000 TRP6 40 1.020 -1.062 -1.529 6.786 -99.200 -91.000 TRP 41 1.040 -0.367 7.096 5.122 -99.200 -91.000 TRP6 41 1.020 0.726 9.098 4.541 -99.200 -91.000 TYR 52 0.840 -3.950 -1.413 0.918 -99.200 -91.000 TYR 55 0.840 2.823 8.586 9.248 -99.200 -91.000 TYR 57 0.840 8.148 -0.413 9.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nm7A6 PHE 310 H 0.10 0.08 -0.07 -0.55 8.34 7.90 1nm7A6 PHE 310 HA 0.04 -0.03 0.25 -0.75 4.62 4.13 1nm7A6 PHE 310 HB2 0.02 0.04 0.08 -0.04 3.15 3.25 1nm7A6 PHE 310 HB3 0.04 -0.05 0.23 -0.04 3.06 3.24 1nm7A6 PHE 310 HD2 0.02 0.01 0.04 -0.04 7.28 7.31 1nm7A6 PHE 310 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 1nm7A6 PHE 310 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 1nm7A6 ALA 311 H 0.25 0.36 0.27 -0.55 8.40 8.73 1nm7A6 ALA 311 HA 0.13 0.05 0.94 -0.75 4.34 4.71 1nm7A6 ALA 311 HB3 0.17 0.02 0.01 -0.04 1.41 1.56 1nm7A6 ARG 312 H 0.03 0.56 0.21 -0.55 8.46 8.70 1nm7A6 ARG 312 HA 0.01 0.07 1.08 -0.75 4.34 4.75 1nm7A6 ARG 312 HB2 0.01 -0.04 -0.20 -0.04 1.90 1.63 1nm7A6 ARG 312 HB3 -0.04 -0.07 -0.11 -0.04 1.80 1.54 1nm7A6 ARG 312 HG2 -0.03 -0.04 -0.03 -0.04 1.67 1.53 1nm7A6 ARG 312 HG3 -0.00 -0.02 -0.07 -0.04 1.67 1.54 1nm7A6 ARG 312 HD2 -0.07 -0.03 -0.17 -0.04 3.22 2.91 1nm7A6 ARG 312 HD3 -0.04 0.06 -0.06 -0.04 3.22 3.14 1nm7A6 ALA 313 H -0.03 0.39 0.14 -0.55 8.40 8.36 1nm7A6 ALA 313 HA -0.08 0.13 1.05 -0.75 4.34 4.69 1nm7A6 ALA 313 HB3 0.01 -0.03 0.01 -0.04 1.41 1.36 1nm7A6 LEU 314 H -0.24 0.51 -0.04 -0.55 8.37 8.06 1nm7A6 LEU 314 HA -0.39 0.09 0.51 -0.75 4.35 3.80 1nm7A6 LEU 314 HB2 -0.68 -0.06 -0.23 -0.04 1.64 0.62 1nm7A6 LEU 314 HB3 -2.10 0.02 -0.09 -0.04 1.64 -0.57 1nm7A6 LEU 314 HG -0.53 0.09 -0.14 -0.04 1.64 1.02 1nm7A6 LEU 314 HD13 -0.36 -0.00 -0.05 -0.04 0.93 0.48 1nm7A6 LEU 314 HD23 -0.30 -0.03 -0.46 -0.04 0.89 0.06 1nm7A6 TYR 315 H -0.28 0.23 0.12 -0.55 8.29 7.81 1nm7A6 TYR 315 HA -0.01 0.12 0.84 -0.75 4.56 4.76 1nm7A6 TYR 315 HB2 0.00 0.06 -0.09 -0.04 3.06 2.99 1nm7A6 TYR 315 HB3 -0.04 -0.01 0.08 -0.04 2.98 2.97 1nm7A6 TYR 315 HD2 -0.85 0.02 -0.06 -0.04 7.15 6.22 1nm7A6 TYR 315 HE2 -0.38 0.10 -0.01 -0.04 6.85 6.52 1nm7A6 ASP 316 H 0.18 0.12 0.16 -0.55 8.40 8.31 1nm7A6 ASP 316 HA 0.14 -0.08 0.24 -0.75 4.63 4.18 1nm7A6 ASP 316 HB2 0.08 -0.20 0.29 -0.04 2.71 2.84 1nm7A6 ASP 316 HB3 0.11 -0.01 0.25 -0.04 2.70 3.01 1nm7A6 PHE 317 H 0.27 -0.08 0.26 -0.55 8.34 8.23 1nm7A6 PHE 317 HA 0.03 0.15 0.70 -0.75 4.62 4.75 1nm7A6 PHE 317 HB2 0.09 0.12 0.14 -0.04 3.15 3.46 1nm7A6 PHE 317 HB3 0.05 -0.10 0.06 -0.04 3.06 3.02 1nm7A6 PHE 317 HD2 -0.25 0.12 0.02 -0.04 7.28 7.13 1nm7A6 PHE 317 HE2 -0.12 -0.06 0.11 -0.04 7.38 7.27 1nm7A6 PHE 317 HZ 0.15 -0.11 0.13 -0.04 7.32 7.46 1nm7A6 VAL 318 H -1.92 0.23 0.22 -0.55 8.24 6.22 1nm7A6 VAL 318 HA -0.17 0.06 0.61 -0.75 4.13 3.88 1nm7A6 VAL 318 HB -0.29 -0.04 -0.14 -0.04 2.12 1.62 1nm7A6 VAL 318 HG13 -0.15 0.00 -0.25 -0.04 0.97 0.53 1nm7A6 VAL 318 HG23 -0.07 0.05 0.02 -0.04 0.95 0.90 1nm7A6 PRO 319 HA 0.08 -0.06 0.26 -0.51 4.44 4.21 1nm7A6 PRO 319 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 1nm7A6 PRO 319 HB3 0.04 0.07 -0.09 -0.04 2.02 1.99 1nm7A6 PRO 319 HG2 0.00 0.05 -0.07 -0.04 2.03 1.97 1nm7A6 PRO 319 HG3 0.04 0.05 -0.30 -0.04 2.03 1.79 1nm7A6 PRO 319 HD2 -0.06 0.12 0.06 -0.04 3.68 3.75 1nm7A6 PRO 319 HD3 -0.02 0.08 -0.10 -0.04 3.65 3.58 1nm7A6 GLU 320 H 0.09 0.14 0.31 -0.55 8.60 8.60 1nm7A6 GLU 320 HA -0.04 0.08 0.38 -0.75 4.29 3.96 1nm7A6 GLU 320 HB2 0.35 0.03 0.21 -0.04 2.09 2.64 1nm7A6 GLU 320 HB3 0.24 -0.03 0.05 -0.04 1.99 2.21 1nm7A6 GLU 320 HG2 0.13 0.00 0.05 -0.04 2.34 2.48 1nm7A6 GLU 320 HG3 0.09 0.02 0.11 -0.04 2.34 2.52 1nm7A6 ASN 321 H 0.08 0.04 -0.36 -0.55 8.53 7.74 1nm7A6 ASN 321 HA 0.02 0.31 0.88 -0.75 4.76 5.21 1nm7A6 ASN 321 HB2 0.02 -0.01 -0.06 -0.04 2.88 2.79 1nm7A6 ASN 321 HB3 0.02 -0.20 -0.01 -0.04 2.79 2.56 1nm7A6 ASN 321 HD21 0.00 -0.09 -0.13 -0.04 7.03 6.77 1nm7A6 ASN 321 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.68 1nm7A6 PRO 322 HA 0.01 0.11 0.36 -0.51 4.44 4.42 1nm7A6 PRO 322 HB2 0.00 0.03 0.21 -0.04 2.28 2.48 1nm7A6 PRO 322 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1nm7A6 PRO 322 HG2 0.00 0.02 -0.01 -0.04 2.03 2.01 1nm7A6 PRO 322 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1nm7A6 PRO 322 HD2 0.00 0.07 0.13 -0.04 3.68 3.84 1nm7A6 PRO 322 HD3 0.00 0.24 0.10 -0.04 3.65 3.95 1nm7A6 GLU 323 H 0.03 0.28 -0.92 -0.55 8.60 7.44 1nm7A6 GLU 323 HA 0.02 0.21 0.83 -0.75 4.29 4.59 1nm7A6 GLU 323 HB2 0.01 0.05 -0.12 -0.04 2.09 1.98 1nm7A6 GLU 323 HB3 0.01 -0.07 -0.08 -0.04 1.99 1.81 1nm7A6 GLU 323 HG2 0.02 0.01 -0.28 -0.04 2.34 2.04 1nm7A6 GLU 323 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 1nm7A6 MET 324 H 0.05 0.07 0.01 -0.55 8.47 8.06 1nm7A6 MET 324 HA 0.06 0.15 0.65 -0.75 4.52 4.62 1nm7A6 MET 324 HB2 0.06 0.09 -0.27 -0.04 2.15 1.99 1nm7A6 MET 324 HB3 0.11 -0.07 0.14 -0.04 2.03 2.18 1nm7A6 MET 324 HG2 0.13 -0.10 -0.06 -0.04 2.63 2.57 1nm7A6 MET 324 HG3 0.05 0.10 0.10 -0.04 2.56 2.77 1nm7A6 MET 324 HE3 0.03 0.01 0.03 -0.04 2.10 2.13 1nm7A6 GLU 325 H 0.08 0.36 0.17 -0.55 8.60 8.66 1nm7A6 GLU 325 HA 0.19 -0.14 0.55 -0.75 4.29 4.14 1nm7A6 GLU 325 HB2 0.17 0.04 -0.23 -0.04 2.09 2.03 1nm7A6 GLU 325 HB3 0.17 -0.02 -0.00 -0.04 1.99 2.09 1nm7A6 GLU 325 HG2 0.64 0.16 0.16 -0.04 2.34 3.26 1nm7A6 GLU 325 HG3 0.41 -0.04 0.37 -0.04 2.34 3.04 1nm7A6 VAL 326 H 0.28 0.27 0.12 -0.55 8.24 8.36 1nm7A6 VAL 326 HA 0.10 0.19 0.83 -0.75 4.13 4.50 1nm7A6 VAL 326 HB 0.06 0.07 -0.25 -0.04 2.12 1.96 1nm7A6 VAL 326 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.84 1nm7A6 VAL 326 HG23 0.11 -0.01 -0.33 -0.04 0.95 0.68 1nm7A6 ALA 327 H 0.09 0.16 0.08 -0.55 8.40 8.19 1nm7A6 ALA 327 HA 0.12 0.14 0.63 -0.75 4.34 4.48 1nm7A6 ALA 327 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 1nm7A6 LEU 328 H 0.18 0.48 -0.01 -0.55 8.37 8.46 1nm7A6 LEU 328 HA 0.10 0.18 0.88 -0.75 4.35 4.76 1nm7A6 LEU 328 HB2 0.31 -0.07 0.14 -0.04 1.64 1.98 1nm7A6 LEU 328 HB3 0.14 0.07 -0.11 -0.04 1.64 1.69 1nm7A6 LEU 328 HG 0.16 -0.01 -0.44 -0.04 1.64 1.30 1nm7A6 LEU 328 HD13 0.02 0.03 -0.14 -0.04 0.93 0.79 1nm7A6 LEU 328 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.72 1nm7A6 LYS 329 H 0.06 0.21 0.02 -0.55 8.42 8.15 1nm7A6 LYS 329 HA 0.07 0.17 0.95 -0.75 4.32 4.75 1nm7A6 LYS 329 HB2 0.03 -0.01 0.11 -0.04 1.87 1.96 1nm7A6 LYS 329 HB3 0.04 0.04 0.02 -0.04 1.79 1.84 1nm7A6 LYS 329 HG2 0.03 0.05 -0.10 -0.04 1.46 1.41 1nm7A6 LYS 329 HG3 0.05 -0.08 -0.40 -0.04 1.46 0.99 1nm7A6 LYS 329 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 1nm7A6 LYS 329 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 1nm7A6 LYS 329 HE2 0.03 0.02 -0.10 -0.04 2.99 2.91 1nm7A6 LYS 329 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1nm7A6 LYS 330 H 0.09 0.13 0.01 -0.55 8.42 8.10 1nm7A6 LYS 330 HA 0.05 -0.04 -0.01 -0.75 4.32 3.57 1nm7A6 LYS 330 HB2 0.05 -0.02 0.07 -0.04 1.87 1.92 1nm7A6 LYS 330 HB3 0.02 -0.20 0.09 -0.04 1.79 1.66 1nm7A6 LYS 330 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 1nm7A6 LYS 330 HG3 0.02 0.30 0.01 -0.04 1.46 1.75 1nm7A6 LYS 330 HD2 0.10 -0.15 0.14 -0.04 1.69 1.75 1nm7A6 LYS 330 HD3 0.05 -0.01 0.06 -0.04 1.68 1.73 1nm7A6 LYS 330 HE2 0.05 0.08 0.05 -0.04 2.99 3.14 1nm7A6 LYS 330 HE3 0.11 -0.01 0.06 -0.04 2.99 3.11 1nm7A6 GLY 331 H 0.01 0.04 0.10 -0.55 8.43 8.03 1nm7A6 GLY 331 HA2 -0.02 0.22 0.45 -0.51 4.01 4.14 1nm7A6 GLY 331 HA3 -0.00 -0.06 0.40 -0.51 4.01 3.84 1nm7A6 ASP 332 H 0.01 0.28 -1.10 -0.55 8.40 7.04 1nm7A6 ASP 332 HA 0.02 0.04 0.54 -0.75 4.63 4.47 1nm7A6 ASP 332 HB2 0.04 0.08 0.07 -0.04 2.71 2.86 1nm7A6 ASP 332 HB3 0.04 -0.04 -0.05 -0.04 2.70 2.61 1nm7A6 LEU 333 H 0.02 0.16 0.23 -0.55 8.37 8.23 1nm7A6 LEU 333 HA 0.02 -0.00 1.08 -0.75 4.35 4.70 1nm7A6 LEU 333 HB2 0.03 -0.06 0.21 -0.04 1.64 1.78 1nm7A6 LEU 333 HB3 0.04 0.13 0.12 -0.04 1.64 1.89 1nm7A6 LEU 333 HG 0.01 -0.02 -0.13 -0.04 1.64 1.45 1nm7A6 LEU 333 HD13 0.01 0.10 0.11 -0.04 0.93 1.11 1nm7A6 LEU 333 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1nm7A6 MET 334 H 0.03 0.24 -0.03 -0.55 8.47 8.17 1nm7A6 MET 334 HA -0.01 0.14 0.90 -0.75 4.52 4.80 1nm7A6 MET 334 HB2 0.02 0.02 -0.25 -0.04 2.15 1.90 1nm7A6 MET 334 HB3 0.00 -0.03 -0.17 -0.04 2.03 1.79 1nm7A6 MET 334 HG2 0.02 0.01 -0.27 -0.04 2.63 2.34 1nm7A6 MET 334 HG3 -0.01 -0.04 -0.06 -0.04 2.56 2.41 1nm7A6 MET 334 HE3 0.01 -0.01 0.03 -0.04 2.10 2.09 1nm7A6 ALA 335 H -0.10 0.50 0.29 -0.55 8.40 8.54 1nm7A6 ALA 335 HA -0.00 0.06 0.95 -0.75 4.34 4.59 1nm7A6 ALA 335 HB3 -0.72 0.04 0.10 -0.04 1.41 0.80 1nm7A6 ILE 336 H 0.15 0.14 0.12 -0.55 8.25 8.11 1nm7A6 ILE 336 HA 0.06 0.31 1.01 -0.75 4.18 4.80 1nm7A6 ILE 336 HB 0.21 -0.02 0.10 -0.04 1.89 2.13 1nm7A6 ILE 336 HG12 0.20 -0.13 -0.25 -0.04 1.49 1.27 1nm7A6 ILE 336 HG13 0.48 0.06 -0.08 -0.04 1.21 1.63 1nm7A6 ILE 336 HG23 0.16 -0.05 -0.02 -0.04 0.93 0.97 1nm7A6 ILE 336 HD13 0.27 0.00 -0.37 -0.04 0.88 0.74 1nm7A6 LEU 337 H -0.02 0.65 0.19 -0.55 8.37 8.64 1nm7A6 LEU 337 HA -0.05 0.17 0.82 -0.75 4.35 4.53 1nm7A6 LEU 337 HB2 -0.06 0.01 0.02 -0.04 1.64 1.57 1nm7A6 LEU 337 HB3 -0.05 0.00 0.15 -0.04 1.64 1.70 1nm7A6 LEU 337 HG -0.05 -0.02 -0.09 -0.04 1.64 1.44 1nm7A6 LEU 337 HD13 0.01 0.10 -0.07 -0.04 0.93 0.93 1nm7A6 LEU 337 HD23 -0.09 -0.02 -0.34 -0.04 0.89 0.40 1nm7A6 SER 338 H -0.20 0.28 -0.01 -0.55 8.46 7.99 1nm7A6 SER 338 HA -0.12 0.11 0.47 -0.75 4.49 4.19 1nm7A6 SER 338 HB2 0.00 0.20 0.14 -0.04 3.95 4.25 1nm7A6 SER 338 HB3 0.02 -0.46 0.03 -0.04 3.93 3.48 1nm7A6 LYS 339 H -0.15 0.09 0.02 -0.55 8.42 7.82 1nm7A6 LYS 339 HA -0.90 0.24 0.82 -0.75 4.32 3.73 1nm7A6 LYS 339 HB2 -0.12 -0.20 0.15 -0.04 1.87 1.66 1nm7A6 LYS 339 HB3 -0.20 0.12 0.14 -0.04 1.79 1.80 1nm7A6 LYS 339 HG2 -0.17 0.00 -0.12 -0.04 1.46 1.13 1nm7A6 LYS 339 HG3 -0.15 0.09 -0.04 -0.04 1.46 1.31 1nm7A6 LYS 339 HD2 -0.54 0.06 -0.14 -0.04 1.69 1.03 1nm7A6 LYS 339 HD3 -0.42 -0.11 -0.85 -0.04 1.68 0.26 1nm7A6 LYS 339 HE2 -0.18 0.01 -0.06 -0.04 2.99 2.72 1nm7A6 LYS 339 HE3 -0.22 0.02 -0.11 -0.04 2.99 2.64 1nm7A6 LYS 340 H -0.03 0.18 0.08 -0.55 8.42 8.09 1nm7A6 LYS 340 HA 0.18 0.20 0.33 -0.75 4.32 4.27 1nm7A6 LYS 340 HB2 0.04 0.07 0.02 -0.04 1.87 1.97 1nm7A6 LYS 340 HB3 0.04 -0.22 0.03 -0.04 1.79 1.61 1nm7A6 LYS 340 HG2 0.09 0.42 -0.39 -0.04 1.46 1.54 1nm7A6 LYS 340 HG3 0.05 -0.47 0.04 -0.04 1.46 1.05 1nm7A6 LYS 340 HD2 0.10 -0.06 0.07 -0.04 1.69 1.76 1nm7A6 LYS 340 HD3 0.15 0.10 0.12 -0.04 1.68 2.00 1nm7A6 LYS 340 HE2 0.08 0.01 0.07 -0.04 2.99 3.12 1nm7A6 LYS 340 HE3 0.06 -0.13 0.10 -0.04 2.99 2.97 1nm7A6 ASP 341 H -0.00 -0.15 -0.69 -0.55 8.40 7.00 1nm7A6 ASP 341 HA 0.05 -0.10 0.23 -0.75 4.63 4.06 1nm7A6 ASP 341 HB2 0.16 0.35 0.19 -0.04 2.71 3.38 1nm7A6 ASP 341 HB3 0.04 -0.04 0.18 -0.04 2.70 2.85 1nm7A6 PRO 342 HA 0.00 0.18 0.51 -0.51 4.44 4.62 1nm7A6 PRO 342 HB2 0.00 -0.07 0.12 -0.04 2.28 2.29 1nm7A6 PRO 342 HB3 -0.01 0.08 0.06 -0.04 2.02 2.12 1nm7A6 PRO 342 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1nm7A6 PRO 342 HG3 -0.01 0.10 0.03 -0.04 2.03 2.10 1nm7A6 PRO 342 HD2 0.03 -0.17 -0.24 -0.04 3.68 3.27 1nm7A6 PRO 342 HD3 0.04 0.49 -0.13 -0.04 3.65 4.02 1nm7A6 LEU 343 H 0.01 0.04 0.06 -0.55 8.37 7.94 1nm7A6 LEU 343 HA -0.00 0.24 0.70 -0.75 4.35 4.53 1nm7A6 LEU 343 HB2 0.01 -0.17 0.12 -0.04 1.64 1.56 1nm7A6 LEU 343 HB3 0.00 0.08 -0.01 -0.04 1.64 1.66 1nm7A6 LEU 343 HG 0.00 0.04 -0.09 -0.04 1.64 1.55 1nm7A6 LEU 343 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1nm7A6 LEU 343 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1nm7A6 GLY 344 H 0.01 -0.11 0.10 -0.55 8.43 7.89 1nm7A6 GLY 344 HA2 -0.00 -0.24 0.30 -0.51 4.01 3.56 1nm7A6 GLY 344 HA3 -0.01 0.31 0.92 -0.51 4.01 4.72 1nm7A6 ARG 345 H 0.03 -0.14 0.14 -0.55 8.46 7.94 1nm7A6 ARG 345 HA 0.02 0.24 0.78 -0.75 4.34 4.63 1nm7A6 ARG 345 HB2 0.02 -0.08 0.15 -0.04 1.90 1.95 1nm7A6 ARG 345 HB3 0.03 -0.27 0.33 -0.04 1.80 1.85 1nm7A6 ARG 345 HG2 0.01 0.01 0.01 -0.04 1.67 1.67 1nm7A6 ARG 345 HG3 0.02 -0.01 0.08 -0.04 1.67 1.72 1nm7A6 ARG 345 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 1nm7A6 ARG 345 HD3 0.01 0.07 -0.02 -0.04 3.22 3.25 1nm7A6 ASP 346 H 0.04 0.04 0.18 -0.55 8.40 8.11 1nm7A6 ASP 346 HA 0.04 0.19 0.70 -0.75 4.63 4.81 1nm7A6 ASP 346 HB2 0.03 -0.02 0.14 -0.04 2.71 2.82 1nm7A6 ASP 346 HB3 0.05 0.02 0.03 -0.04 2.70 2.76 1nm7A6 SER 347 H 0.05 0.07 0.12 -0.55 8.46 8.15 1nm7A6 SER 347 HA 0.08 -0.01 0.38 -0.75 4.49 4.18 1nm7A6 SER 347 HB2 0.14 0.34 0.33 -0.04 3.95 4.72 1nm7A6 SER 347 HB3 0.18 -0.03 0.09 -0.04 3.93 4.12 1nm7A6 ASP 348 H 0.08 0.13 0.10 -0.55 8.40 8.15 1nm7A6 ASP 348 HA 0.29 0.30 0.91 -0.75 4.63 5.38 1nm7A6 ASP 348 HB2 0.07 -0.05 0.14 -0.04 2.71 2.83 1nm7A6 ASP 348 HB3 -0.07 -0.09 0.06 -0.04 2.70 2.56 1nm7A6 TRP 349 H 0.53 0.43 -0.08 -0.55 7.97 8.30 1nm7A6 TRP 349 HA 0.22 0.01 0.84 -0.75 4.62 4.94 1nm7A6 TRP 349 HB2 0.13 0.06 0.02 -0.04 3.23 3.40 1nm7A6 TRP 349 HB3 0.15 0.03 -0.01 -0.04 3.23 3.37 1nm7A6 TRP 349 HD1 0.06 -0.01 -0.08 -0.04 7.22 7.14 1nm7A6 TRP 349 HE1 0.04 0.00 -0.01 -0.04 10.20 10.19 1nm7A6 TRP 349 HE3 0.21 0.04 -0.21 -0.04 7.59 7.59 1nm7A6 TRP 349 HZ2 0.06 0.02 0.01 -0.04 7.44 7.49 1nm7A6 TRP 349 HZ3 0.18 -0.02 -0.30 -0.04 7.13 6.95 1nm7A6 TRP 349 HH2 0.18 0.01 -0.00 -0.04 7.19 7.33 1nm7A6 TRP 350 H 0.45 0.32 0.03 -0.55 7.97 8.22 1nm7A6 TRP 350 HA 0.20 0.20 0.83 -0.75 4.62 5.10 1nm7A6 TRP 350 HB2 0.09 0.08 -0.06 -0.04 3.23 3.30 1nm7A6 TRP 350 HB3 0.09 0.02 -0.08 -0.04 3.23 3.22 1nm7A6 TRP 350 HD1 0.14 -0.22 -0.99 -0.04 7.22 6.11 1nm7A6 TRP 350 HE1 -0.09 -0.03 -0.17 -0.04 10.20 9.87 1nm7A6 TRP 350 HE3 0.09 -0.02 -0.05 -0.04 7.59 7.56 1nm7A6 TRP 350 HZ2 -0.19 -0.03 -0.03 -0.04 7.44 7.16 1nm7A6 TRP 350 HZ3 0.10 -0.02 -0.02 -0.04 7.13 7.15 1nm7A6 TRP 350 HH2 0.04 -0.02 -0.01 -0.04 7.19 7.15 1nm7A6 LYS 351 H 0.18 0.13 0.09 -0.55 8.42 8.26 1nm7A6 LYS 351 HA 0.07 0.13 1.04 -0.75 4.32 4.80 1nm7A6 LYS 351 HB2 -0.48 0.18 -0.00 -0.04 1.87 1.53 1nm7A6 LYS 351 HB3 -0.05 -0.06 -0.04 -0.04 1.79 1.61 1nm7A6 LYS 351 HG2 -0.11 0.15 -0.16 -0.04 1.46 1.31 1nm7A6 LYS 351 HG3 -0.05 -0.35 -0.28 -0.04 1.46 0.74 1nm7A6 LYS 351 HD2 -0.08 -0.18 -0.43 -0.04 1.69 0.96 1nm7A6 LYS 351 HD3 -0.18 0.19 -0.20 -0.04 1.68 1.45 1nm7A6 LYS 351 HE2 -0.10 0.15 -0.04 -0.04 2.99 2.96 1nm7A6 LYS 351 HE3 -0.09 -0.06 -0.13 -0.04 2.99 2.67 1nm7A6 VAL 352 H -0.01 0.39 0.16 -0.55 8.24 8.23 1nm7A6 VAL 352 HA 0.01 0.30 1.08 -0.75 4.13 4.77 1nm7A6 VAL 352 HB 0.05 0.02 -0.37 -0.04 2.12 1.77 1nm7A6 VAL 352 HG13 0.01 -0.02 -0.39 -0.04 0.97 0.53 1nm7A6 VAL 352 HG23 0.03 -0.05 -0.51 -0.04 0.95 0.38 1nm7A6 ARG 353 H -0.06 0.65 0.31 -0.55 8.46 8.81 1nm7A6 ARG 353 HA -0.05 0.21 0.89 -0.75 4.34 4.64 1nm7A6 ARG 353 HB2 -0.08 0.07 -0.11 -0.04 1.90 1.74 1nm7A6 ARG 353 HB3 -0.13 -0.02 0.13 -0.04 1.80 1.74 1nm7A6 ARG 353 HG2 -0.08 -0.24 -0.24 -0.04 1.67 1.07 1nm7A6 ARG 353 HG3 -0.05 0.02 -0.13 -0.04 1.67 1.46 1nm7A6 ARG 353 HD2 -0.06 0.07 -0.09 -0.04 3.22 3.10 1nm7A6 ARG 353 HD3 -0.09 0.04 -0.07 -0.04 3.22 3.06 1nm7A6 THR 354 H -0.02 0.45 0.06 -0.55 8.28 8.22 1nm7A6 THR 354 HA -0.03 0.18 1.03 -0.75 4.39 4.82 1nm7A6 THR 354 HB 0.01 0.08 0.06 -0.04 4.32 4.43 1nm7A6 THR 354 HG23 0.02 0.11 -0.10 -0.04 1.22 1.21 1nm7A6 LYS 355 H -0.04 0.27 0.16 -0.55 8.42 8.26 1nm7A6 LYS 355 HA -0.03 0.07 0.31 -0.75 4.32 3.92 1nm7A6 LYS 355 HB2 -0.01 0.10 -0.01 -0.04 1.87 1.91 1nm7A6 LYS 355 HB3 -0.01 0.05 0.15 -0.04 1.79 1.94 1nm7A6 LYS 355 HG2 -0.00 0.05 0.04 -0.04 1.46 1.50 1nm7A6 LYS 355 HG3 -0.01 -0.11 -0.04 -0.04 1.46 1.26 1nm7A6 LYS 355 HD2 0.00 0.04 -0.08 -0.04 1.69 1.61 1nm7A6 LYS 355 HD3 0.01 0.03 -0.02 -0.04 1.68 1.65 1nm7A6 LYS 355 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1nm7A6 LYS 355 HE3 0.01 -0.08 -0.22 -0.04 2.99 2.65 1nm7A6 ASN 356 H -0.05 -0.01 -0.62 -0.55 8.53 7.31 1nm7A6 ASN 356 HA -0.04 -0.03 0.13 -0.75 4.76 4.07 1nm7A6 ASN 356 HB2 -0.04 -0.06 -0.13 -0.04 2.88 2.61 1nm7A6 ASN 356 HB3 -0.02 0.19 0.01 -0.04 2.79 2.93 1nm7A6 ASN 356 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 1nm7A6 ASN 356 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1nm7A6 GLY 357 H -0.02 0.15 -0.27 -0.55 8.43 7.75 1nm7A6 GLY 357 HA2 -0.01 0.18 0.85 -0.51 4.01 4.52 1nm7A6 GLY 357 HA3 -0.00 0.06 0.24 -0.51 4.01 3.79 1nm7A6 ASN 358 H -0.01 0.33 0.20 -0.55 8.53 8.50 1nm7A6 ASN 358 HA 0.01 0.28 0.99 -0.75 4.76 5.28 1nm7A6 ASN 358 HB2 0.02 -0.07 0.24 -0.04 2.88 3.03 1nm7A6 ASN 358 HB3 0.03 0.02 0.11 -0.04 2.79 2.91 1nm7A6 ASN 358 HD21 0.03 0.00 0.06 -0.04 7.03 7.08 1nm7A6 ASN 358 HD22 0.02 0.04 -0.01 -0.04 7.74 7.74 1nm7A6 ILE 359 H -0.01 0.32 0.00 -0.55 8.25 8.02 1nm7A6 ILE 359 HA -0.04 0.41 1.17 -0.75 4.18 4.97 1nm7A6 ILE 359 HB -0.05 0.02 0.06 -0.04 1.89 1.88 1nm7A6 ILE 359 HG12 -0.05 -0.09 -0.17 -0.04 1.49 1.14 1nm7A6 ILE 359 HG13 -0.03 -0.11 -0.33 -0.04 1.21 0.70 1nm7A6 ILE 359 HG23 -0.08 -0.00 -0.12 -0.04 0.93 0.68 1nm7A6 ILE 359 HD13 -0.03 0.03 -0.11 -0.04 0.88 0.73 1nm7A6 GLY 360 H -0.05 0.51 0.20 -0.55 8.43 8.55 1nm7A6 GLY 360 HA2 -0.14 0.17 0.46 -0.51 4.01 4.00 1nm7A6 GLY 360 HA3 0.05 -0.14 0.19 -0.51 4.01 3.60 1nm7A6 TYR 361 H 0.27 0.15 0.22 -0.55 8.29 8.38 1nm7A6 TYR 361 HA 0.21 0.19 0.97 -0.75 4.56 5.18 1nm7A6 TYR 361 HB2 0.09 0.00 0.06 -0.04 3.06 3.18 1nm7A6 TYR 361 HB3 0.34 -0.03 -0.02 -0.04 2.98 3.23 1nm7A6 TYR 361 HD2 0.06 0.05 -0.12 -0.04 7.15 7.10 1nm7A6 TYR 361 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.73 1nm7A6 ILE 362 H 0.71 0.34 0.11 -0.55 8.25 8.86 1nm7A6 ILE 362 HA -0.19 0.01 0.47 -0.75 4.18 3.72 1nm7A6 ILE 362 HB -1.04 0.10 0.16 -0.04 1.89 1.08 1nm7A6 ILE 362 HG12 -0.46 0.17 -0.49 -0.04 1.49 0.67 1nm7A6 ILE 362 HG13 -1.60 -0.05 0.02 -0.04 1.21 -0.46 1nm7A6 ILE 362 HG23 -0.06 -0.02 -0.37 -0.04 0.93 0.43 1nm7A6 ILE 362 HD13 -0.45 -0.01 -0.13 -0.04 0.88 0.25 1nm7A6 PRO 363 HA -0.83 0.15 0.59 -0.51 4.44 3.84 1nm7A6 PRO 363 HB2 -0.15 -0.11 0.03 -0.04 2.28 2.01 1nm7A6 PRO 363 HB3 -0.54 0.08 0.19 -0.04 2.02 1.71 1nm7A6 PRO 363 HG2 -0.37 0.04 0.11 -0.04 2.03 1.76 1nm7A6 PRO 363 HG3 -0.32 0.09 0.12 -0.04 2.03 1.88 1nm7A6 PRO 363 HD2 -0.57 0.14 0.27 -0.04 3.68 3.48 1nm7A6 PRO 363 HD3 -1.09 0.13 0.19 -0.04 3.65 2.84 1nm7A6 TYR 364 H -0.22 0.50 0.21 -0.55 8.29 8.23 1nm7A6 TYR 364 HA -0.63 0.18 0.43 -0.75 4.56 3.78 1nm7A6 TYR 364 HB2 -2.60 0.06 0.02 -0.04 3.06 0.50 1nm7A6 TYR 364 HB3 -0.70 -0.05 0.03 -0.04 2.98 2.21 1nm7A6 TYR 364 HD2 -0.98 -0.02 -0.03 -0.04 7.15 6.09 1nm7A6 TYR 364 HE2 -0.23 -0.01 -0.04 -0.04 6.85 6.52 1nm7A6 ASN 365 H -0.24 0.05 -0.28 -0.55 8.53 7.51 1nm7A6 ASN 365 HA -0.66 0.14 0.43 -0.75 4.76 3.92 1nm7A6 ASN 365 HB2 -0.04 -0.02 0.03 -0.04 2.88 2.80 1nm7A6 ASN 365 HB3 -0.11 0.04 0.09 -0.04 2.79 2.77 1nm7A6 ASN 365 HD21 -0.02 0.02 0.04 -0.04 7.03 7.02 1nm7A6 ASN 365 HD22 0.01 -0.01 0.03 -0.04 7.74 7.74 1nm7A6 TYR 366 H -0.15 0.39 -0.73 -0.55 8.29 7.24 1nm7A6 TYR 366 HA -0.12 0.13 0.83 -0.75 4.56 4.64 1nm7A6 TYR 366 HB2 -0.20 0.13 0.04 -0.04 3.06 2.99 1nm7A6 TYR 366 HB3 -0.06 -0.02 0.16 -0.04 2.98 3.02 1nm7A6 TYR 366 HD2 0.14 0.00 -0.14 -0.04 7.15 7.11 1nm7A6 TYR 366 HE2 0.09 0.02 -0.09 -0.04 6.85 6.83 1nm7A6 ILE 367 H -0.37 0.45 -0.28 -0.55 8.25 7.49 1nm7A6 ILE 367 HA -0.17 -0.00 0.91 -0.75 4.18 4.16 1nm7A6 ILE 367 HB -0.06 0.09 0.01 -0.04 1.89 1.90 1nm7A6 ILE 367 HG12 -0.15 0.07 -0.21 -0.04 1.49 1.16 1nm7A6 ILE 367 HG13 -0.38 0.14 0.19 -0.04 1.21 1.13 1nm7A6 ILE 367 HG23 -0.07 0.01 -0.26 -0.04 0.93 0.57 1nm7A6 ILE 367 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 1nm7A6 GLU 368 H -0.13 0.41 0.01 -0.55 8.60 8.34 1nm7A6 GLU 368 HA -0.18 0.15 0.62 -0.75 4.29 4.13 1nm7A6 GLU 368 HB2 -0.14 0.03 -0.11 -0.04 2.09 1.83 1nm7A6 GLU 368 HB3 -0.06 -0.07 -0.12 -0.04 1.99 1.70 1nm7A6 GLU 368 HG2 -0.05 -0.19 0.12 -0.04 2.34 2.18 1nm7A6 GLU 368 HG3 -0.10 0.02 -0.01 -0.04 2.34 2.21 1nm7A6 ILE 369 H -0.01 0.18 0.15 -0.55 8.25 8.02 1nm7A6 ILE 369 HA 0.14 0.17 1.04 -0.75 4.18 4.79 1nm7A6 ILE 369 HB 0.10 -0.02 0.16 -0.04 1.89 2.10 1nm7A6 ILE 369 HG12 0.42 -0.01 -0.00 -0.04 1.49 1.85 1nm7A6 ILE 369 HG13 0.38 0.06 -0.06 -0.04 1.21 1.56 1nm7A6 ILE 369 HG23 0.16 0.00 -0.08 -0.04 0.93 0.98 1nm7A6 ILE 369 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 1nm7A6 ILE 370 H 0.10 0.52 0.19 -0.55 8.25 8.52 1nm7A6 ILE 370 HA 0.03 0.21 0.72 -0.75 4.18 4.39 1nm7A6 ILE 370 HB 0.03 -0.05 -0.06 -0.04 1.89 1.77 1nm7A6 ILE 370 HG12 0.04 -0.07 -0.49 -0.04 1.49 0.93 1nm7A6 ILE 370 HG13 0.10 0.24 -0.87 -0.04 1.21 0.63 1nm7A6 ILE 370 HG23 0.01 0.01 -0.09 -0.04 0.93 0.83 1nm7A6 ILE 370 HD13 0.06 0.05 -0.36 -0.04 0.88 0.58