============================================================================= 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 2.795 11.412 -5.423 -99.200 -91.000 TYR 6 0.840 13.444 2.484 10.181 -99.200 -91.000 PHE 8 1.000 5.346 -2.849 5.025 -99.200 -91.000 TRP 40 1.040 -1.682 -0.037 8.308 -99.200 -91.000 TRP6 40 1.020 -0.529 -1.333 6.715 -99.200 -91.000 TRP 41 1.040 -0.882 7.207 4.678 -99.200 -91.000 TRP6 41 1.020 0.823 8.833 4.728 -99.200 -91.000 TYR 52 0.840 -3.679 -1.294 1.068 -99.200 -91.000 TYR 55 0.840 2.817 8.896 9.451 -99.200 -91.000 TYR 57 0.840 7.793 -0.295 9.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nm7A4 PHE 310 H -0.03 0.12 0.09 -0.55 8.34 7.96 1nm7A4 PHE 310 HA 0.00 -0.04 0.27 -0.75 4.62 4.10 1nm7A4 PHE 310 HB2 0.01 0.05 0.18 -0.04 3.15 3.35 1nm7A4 PHE 310 HB3 0.02 -0.09 0.34 -0.04 3.06 3.28 1nm7A4 PHE 310 HD2 -0.01 -0.07 0.12 -0.04 7.28 7.27 1nm7A4 PHE 310 HE2 -0.03 0.10 0.08 -0.04 7.38 7.49 1nm7A4 PHE 310 HZ -0.03 0.02 0.05 -0.04 7.32 7.32 1nm7A4 ALA 311 H 0.25 0.38 0.36 -0.55 8.40 8.84 1nm7A4 ALA 311 HA 0.15 0.12 1.00 -0.75 4.34 4.86 1nm7A4 ALA 311 HB3 0.21 -0.05 -0.12 -0.04 1.41 1.40 1nm7A4 ARG 312 H 0.08 0.75 0.30 -0.55 8.46 9.04 1nm7A4 ARG 312 HA 0.04 -0.02 0.95 -0.75 4.34 4.56 1nm7A4 ARG 312 HB2 0.03 -0.04 -0.25 -0.04 1.90 1.61 1nm7A4 ARG 312 HB3 0.00 -0.01 -0.14 -0.04 1.80 1.61 1nm7A4 ARG 312 HG2 0.01 0.04 0.01 -0.04 1.67 1.68 1nm7A4 ARG 312 HG3 0.02 -0.03 0.00 -0.04 1.67 1.62 1nm7A4 ARG 312 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 1nm7A4 ARG 312 HD3 0.00 -0.05 -0.08 -0.04 3.22 3.05 1nm7A4 ALA 313 H 0.01 0.49 0.25 -0.55 8.40 8.60 1nm7A4 ALA 313 HA 0.01 0.01 1.00 -0.75 4.34 4.61 1nm7A4 ALA 313 HB3 0.04 0.03 0.03 -0.04 1.41 1.46 1nm7A4 LEU 314 H -0.01 0.48 0.45 -0.55 8.37 8.75 1nm7A4 LEU 314 HA -0.21 0.10 0.66 -0.75 4.35 4.14 1nm7A4 LEU 314 HB2 -0.02 0.28 0.09 -0.04 1.64 1.95 1nm7A4 LEU 314 HB3 -0.35 -0.05 -0.03 -0.04 1.64 1.17 1nm7A4 LEU 314 HG -0.10 -0.14 -0.18 -0.04 1.64 1.17 1nm7A4 LEU 314 HD13 -0.15 0.01 -0.76 -0.04 0.93 -0.00 1nm7A4 LEU 314 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.64 1nm7A4 TYR 315 H 0.13 0.29 0.21 -0.55 8.29 8.37 1nm7A4 TYR 315 HA 0.03 0.15 0.84 -0.75 4.56 4.82 1nm7A4 TYR 315 HB2 0.08 0.02 -0.02 -0.04 3.06 3.10 1nm7A4 TYR 315 HB3 0.08 -0.02 0.09 -0.04 2.98 3.09 1nm7A4 TYR 315 HD2 -0.15 -0.01 -0.01 -0.04 7.15 6.95 1nm7A4 TYR 315 HE2 -0.13 -0.00 -0.02 -0.04 6.85 6.66 1nm7A4 ASP 316 H 0.23 0.20 0.14 -0.55 8.40 8.42 1nm7A4 ASP 316 HA 0.13 -0.12 0.12 -0.75 4.63 4.01 1nm7A4 ASP 316 HB2 0.08 -0.16 0.22 -0.04 2.71 2.81 1nm7A4 ASP 316 HB3 0.11 -0.01 0.23 -0.04 2.70 2.99 1nm7A4 PHE 317 H 0.22 -0.13 0.04 -0.55 8.34 7.92 1nm7A4 PHE 317 HA -0.07 0.20 0.77 -0.75 4.62 4.77 1nm7A4 PHE 317 HB2 -0.02 0.05 0.01 -0.04 3.15 3.14 1nm7A4 PHE 317 HB3 -0.01 -0.08 0.06 -0.04 3.06 2.99 1nm7A4 PHE 317 HD2 -0.40 0.13 0.00 -0.04 7.28 6.97 1nm7A4 PHE 317 HE2 -0.22 -0.09 0.04 -0.04 7.38 7.07 1nm7A4 PHE 317 HZ 0.12 -0.08 0.08 -0.04 7.32 7.40 1nm7A4 VAL 318 H -1.98 0.23 0.18 -0.55 8.24 6.13 1nm7A4 VAL 318 HA -0.15 0.08 0.65 -0.75 4.13 3.96 1nm7A4 VAL 318 HB -0.31 0.01 -0.15 -0.04 2.12 1.63 1nm7A4 VAL 318 HG13 -0.09 0.00 -0.02 -0.04 0.97 0.82 1nm7A4 VAL 318 HG23 -0.18 -0.02 -0.37 -0.04 0.95 0.34 1nm7A4 PRO 319 HA 0.14 -0.11 0.19 -0.51 4.44 4.15 1nm7A4 PRO 319 HB2 -0.00 0.02 -0.06 -0.04 2.28 2.19 1nm7A4 PRO 319 HB3 0.05 0.07 -0.07 -0.04 2.02 2.03 1nm7A4 PRO 319 HG2 0.01 0.05 -0.06 -0.04 2.03 1.99 1nm7A4 PRO 319 HG3 0.05 0.11 -0.24 -0.04 2.03 1.92 1nm7A4 PRO 319 HD2 -0.05 0.12 0.06 -0.04 3.68 3.76 1nm7A4 PRO 319 HD3 0.02 0.07 -0.28 -0.04 3.65 3.41 1nm7A4 GLU 320 H 0.28 0.07 0.22 -0.55 8.60 8.64 1nm7A4 GLU 320 HA 0.03 0.09 0.40 -0.75 4.29 4.06 1nm7A4 GLU 320 HB2 0.36 0.00 0.12 -0.04 2.09 2.53 1nm7A4 GLU 320 HB3 0.71 -0.01 0.18 -0.04 1.99 2.83 1nm7A4 GLU 320 HG2 0.08 -0.02 0.02 -0.04 2.34 2.38 1nm7A4 GLU 320 HG3 0.10 -0.12 -0.01 -0.04 2.34 2.27 1nm7A4 ASN 321 H 0.08 0.04 -0.36 -0.55 8.53 7.74 1nm7A4 ASN 321 HA 0.00 0.30 0.77 -0.75 4.76 5.07 1nm7A4 ASN 321 HB2 -0.03 -0.03 -0.14 -0.04 2.88 2.64 1nm7A4 ASN 321 HB3 -0.01 -0.17 -0.07 -0.04 2.79 2.50 1nm7A4 ASN 321 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.95 1nm7A4 ASN 321 HD22 -0.03 0.06 -0.08 -0.04 7.74 7.65 1nm7A4 PRO 322 HA 0.01 0.11 0.38 -0.51 4.44 4.43 1nm7A4 PRO 322 HB2 0.00 0.04 0.21 -0.04 2.28 2.49 1nm7A4 PRO 322 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1nm7A4 PRO 322 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.00 1nm7A4 PRO 322 HG3 -0.01 0.05 0.05 -0.04 2.03 2.09 1nm7A4 PRO 322 HD2 -0.01 0.08 0.13 -0.04 3.68 3.84 1nm7A4 PRO 322 HD3 -0.01 0.21 0.12 -0.04 3.65 3.93 1nm7A4 GLU 323 H 0.02 0.25 -1.02 -0.55 8.60 7.31 1nm7A4 GLU 323 HA 0.01 0.23 0.90 -0.75 4.29 4.68 1nm7A4 GLU 323 HB2 -0.00 0.04 -0.12 -0.04 2.09 1.97 1nm7A4 GLU 323 HB3 -0.00 -0.07 -0.05 -0.04 1.99 1.82 1nm7A4 GLU 323 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.19 1nm7A4 GLU 323 HG3 0.02 0.03 -0.37 -0.04 2.34 1.98 1nm7A4 MET 324 H 0.05 0.06 0.02 -0.55 8.47 8.06 1nm7A4 MET 324 HA 0.08 0.15 0.60 -0.75 4.52 4.60 1nm7A4 MET 324 HB2 0.08 0.17 -0.20 -0.04 2.15 2.16 1nm7A4 MET 324 HB3 0.12 -0.08 0.08 -0.04 2.03 2.11 1nm7A4 MET 324 HG2 0.28 -0.12 -0.10 -0.04 2.63 2.65 1nm7A4 MET 324 HG3 0.11 0.12 0.01 -0.04 2.56 2.77 1nm7A4 MET 324 HE3 0.05 0.03 0.04 -0.04 2.10 2.17 1nm7A4 GLU 325 H 0.11 0.39 0.23 -0.55 8.60 8.78 1nm7A4 GLU 325 HA 0.25 -0.29 0.68 -0.75 4.29 4.17 1nm7A4 GLU 325 HB2 0.24 0.16 -0.05 -0.04 2.09 2.40 1nm7A4 GLU 325 HB3 0.19 -0.05 0.04 -0.04 1.99 2.12 1nm7A4 GLU 325 HG2 0.61 0.06 0.05 -0.04 2.34 3.01 1nm7A4 GLU 325 HG3 0.42 -0.02 0.34 -0.04 2.34 3.04 1nm7A4 VAL 326 H 0.25 0.26 0.13 -0.55 8.24 8.33 1nm7A4 VAL 326 HA 0.10 0.21 0.81 -0.75 4.13 4.50 1nm7A4 VAL 326 HB 0.07 -0.02 -0.38 -0.04 2.12 1.75 1nm7A4 VAL 326 HG13 0.11 -0.02 -0.15 -0.04 0.97 0.86 1nm7A4 VAL 326 HG23 0.09 -0.04 -0.33 -0.04 0.95 0.64 1nm7A4 ALA 327 H 0.08 0.17 0.06 -0.55 8.40 8.16 1nm7A4 ALA 327 HA 0.09 0.10 0.62 -0.75 4.34 4.39 1nm7A4 ALA 327 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 1nm7A4 LEU 328 H 0.19 0.16 -0.13 -0.55 8.37 8.04 1nm7A4 LEU 328 HA 0.09 0.18 0.78 -0.75 4.35 4.65 1nm7A4 LEU 328 HB2 0.27 -0.14 0.17 -0.04 1.64 1.90 1nm7A4 LEU 328 HB3 0.13 0.10 0.02 -0.04 1.64 1.84 1nm7A4 LEU 328 HG 0.18 0.02 -0.31 -0.04 1.64 1.49 1nm7A4 LEU 328 HD13 0.02 0.02 -0.16 -0.04 0.93 0.76 1nm7A4 LEU 328 HD23 0.07 0.01 -0.30 -0.04 0.89 0.63 1nm7A4 LYS 329 H 0.07 0.20 0.01 -0.55 8.42 8.13 1nm7A4 LYS 329 HA 0.07 0.05 0.77 -0.75 4.32 4.46 1nm7A4 LYS 329 HB2 0.04 0.11 -0.24 -0.04 1.87 1.74 1nm7A4 LYS 329 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 1nm7A4 LYS 329 HG2 0.04 -0.03 -0.04 -0.04 1.46 1.39 1nm7A4 LYS 329 HG3 0.03 0.05 -0.03 -0.04 1.46 1.47 1nm7A4 LYS 329 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1nm7A4 LYS 329 HD3 0.02 -0.05 -0.17 -0.04 1.68 1.43 1nm7A4 LYS 329 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1nm7A4 LYS 329 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1nm7A4 LYS 330 H 0.08 0.09 -0.39 -0.55 8.42 7.64 1nm7A4 LYS 330 HA -0.03 0.12 -0.17 -0.75 4.32 3.49 1nm7A4 LYS 330 HB2 0.01 -0.05 -0.14 -0.04 1.87 1.66 1nm7A4 LYS 330 HB3 -0.03 -0.07 0.13 -0.04 1.79 1.79 1nm7A4 LYS 330 HG2 -0.13 0.31 0.06 -0.04 1.46 1.67 1nm7A4 LYS 330 HG3 0.01 -0.09 0.07 -0.04 1.46 1.41 1nm7A4 LYS 330 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.60 1nm7A4 LYS 330 HD3 -0.07 0.04 0.01 -0.04 1.68 1.62 1nm7A4 LYS 330 HE2 -0.02 -0.04 0.06 -0.04 2.99 2.95 1nm7A4 LYS 330 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.92 1nm7A4 GLY 331 H -0.01 0.05 0.14 -0.55 8.43 8.07 1nm7A4 GLY 331 HA2 -0.02 0.11 0.37 -0.51 4.01 3.96 1nm7A4 GLY 331 HA3 -0.01 -0.05 0.39 -0.51 4.01 3.84 1nm7A4 ASP 332 H 0.02 0.21 -1.33 -0.55 8.40 6.75 1nm7A4 ASP 332 HA 0.02 0.03 0.48 -0.75 4.63 4.40 1nm7A4 ASP 332 HB2 0.04 -0.01 0.05 -0.04 2.71 2.74 1nm7A4 ASP 332 HB3 0.04 -0.03 -0.04 -0.04 2.70 2.63 1nm7A4 LEU 333 H 0.02 0.13 0.26 -0.55 8.37 8.24 1nm7A4 LEU 333 HA 0.03 0.06 1.06 -0.75 4.35 4.74 1nm7A4 LEU 333 HB2 0.02 -0.07 0.19 -0.04 1.64 1.73 1nm7A4 LEU 333 HB3 0.03 0.11 0.14 -0.04 1.64 1.88 1nm7A4 LEU 333 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 1nm7A4 LEU 333 HD13 0.01 0.11 0.10 -0.04 0.93 1.12 1nm7A4 LEU 333 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 1nm7A4 MET 334 H 0.05 0.47 0.06 -0.55 8.47 8.50 1nm7A4 MET 334 HA -0.00 0.14 0.77 -0.75 4.52 4.68 1nm7A4 MET 334 HB2 0.04 0.01 -0.32 -0.04 2.15 1.84 1nm7A4 MET 334 HB3 0.01 -0.09 -0.24 -0.04 2.03 1.67 1nm7A4 MET 334 HG2 0.03 -0.01 -0.39 -0.04 2.63 2.22 1nm7A4 MET 334 HG3 0.02 0.10 -0.38 -0.04 2.56 2.26 1nm7A4 MET 334 HE3 0.04 -0.01 -0.46 -0.04 2.10 1.62 1nm7A4 ALA 335 H -0.08 0.40 0.31 -0.55 8.40 8.49 1nm7A4 ALA 335 HA -0.04 0.07 0.96 -0.75 4.34 4.57 1nm7A4 ALA 335 HB3 -0.66 0.05 0.10 -0.04 1.41 0.86 1nm7A4 ILE 336 H 0.24 0.12 0.17 -0.55 8.25 8.23 1nm7A4 ILE 336 HA 0.07 0.28 0.93 -0.75 4.18 4.71 1nm7A4 ILE 336 HB 0.05 0.00 0.01 -0.04 1.89 1.91 1nm7A4 ILE 336 HG12 0.39 0.05 -0.17 -0.04 1.49 1.73 1nm7A4 ILE 336 HG13 0.23 -0.16 -0.27 -0.04 1.21 0.97 1nm7A4 ILE 336 HG23 -0.14 -0.01 -0.02 -0.04 0.93 0.72 1nm7A4 ILE 336 HD13 0.13 0.01 -0.13 -0.04 0.88 0.84 1nm7A4 LEU 337 H -0.00 0.39 0.36 -0.55 8.37 8.57 1nm7A4 LEU 337 HA -0.02 0.19 0.94 -0.75 4.35 4.71 1nm7A4 LEU 337 HB2 -0.06 0.00 0.03 -0.04 1.64 1.57 1nm7A4 LEU 337 HB3 -0.04 -0.00 -0.04 -0.04 1.64 1.52 1nm7A4 LEU 337 HG -0.07 -0.02 -0.12 -0.04 1.64 1.40 1nm7A4 LEU 337 HD13 -0.06 0.01 0.00 -0.04 0.93 0.84 1nm7A4 LEU 337 HD23 -0.13 0.02 -0.38 -0.04 0.89 0.36 1nm7A4 SER 338 H -0.01 0.04 0.32 -0.55 8.46 8.27 1nm7A4 SER 338 HA -0.00 0.25 0.86 -0.75 4.49 4.84 1nm7A4 SER 338 HB2 -0.02 -0.07 0.17 -0.04 3.95 3.99 1nm7A4 SER 338 HB3 0.19 0.14 0.05 -0.04 3.93 4.27 1nm7A4 LYS 339 H 0.07 0.06 0.04 -0.55 8.42 8.03 1nm7A4 LYS 339 HA -0.16 0.21 0.80 -0.75 4.32 4.42 1nm7A4 LYS 339 HB2 -0.03 0.03 0.06 -0.04 1.87 1.88 1nm7A4 LYS 339 HB3 0.03 -0.20 0.21 -0.04 1.79 1.79 1nm7A4 LYS 339 HG2 -0.15 0.04 -0.02 -0.04 1.46 1.29 1nm7A4 LYS 339 HG3 -0.38 0.02 0.01 -0.04 1.46 1.07 1nm7A4 LYS 339 HD2 -0.56 0.00 -0.19 -0.04 1.69 0.91 1nm7A4 LYS 339 HD3 -0.28 -0.15 -1.21 -0.04 1.68 0.01 1nm7A4 LYS 339 HE2 -0.15 0.07 -0.19 -0.04 2.99 2.68 1nm7A4 LYS 339 HE3 -0.11 -0.01 -0.12 -0.04 2.99 2.71 1nm7A4 LYS 340 H 0.11 0.18 0.07 -0.55 8.42 8.23 1nm7A4 LYS 340 HA 0.22 0.27 0.36 -0.75 4.32 4.42 1nm7A4 LYS 340 HB2 0.09 0.08 -0.04 -0.04 1.87 1.96 1nm7A4 LYS 340 HB3 0.08 -0.23 0.02 -0.04 1.79 1.62 1nm7A4 LYS 340 HG2 0.10 0.51 -0.13 -0.04 1.46 1.90 1nm7A4 LYS 340 HG3 0.06 -0.34 0.12 -0.04 1.46 1.26 1nm7A4 LYS 340 HD2 0.09 -0.01 0.16 -0.04 1.69 1.89 1nm7A4 LYS 340 HD3 0.12 0.21 0.11 -0.04 1.68 2.08 1nm7A4 LYS 340 HE2 0.05 -0.13 0.05 -0.04 2.99 2.92 1nm7A4 LYS 340 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 1nm7A4 ASP 341 H 0.12 -0.13 -0.70 -0.55 8.40 7.14 1nm7A4 ASP 341 HA 0.16 -0.12 0.23 -0.75 4.63 4.15 1nm7A4 ASP 341 HB2 0.24 0.13 -0.04 -0.04 2.71 3.00 1nm7A4 ASP 341 HB3 0.09 0.12 0.47 -0.04 2.70 3.34 1nm7A4 PRO 342 HA 0.04 0.20 0.58 -0.51 4.44 4.75 1nm7A4 PRO 342 HB2 0.02 -0.02 0.13 -0.04 2.28 2.36 1nm7A4 PRO 342 HB3 0.02 0.09 0.05 -0.04 2.02 2.14 1nm7A4 PRO 342 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 1nm7A4 PRO 342 HG3 0.01 0.12 0.03 -0.04 2.03 2.15 1nm7A4 PRO 342 HD2 0.06 -0.19 -0.25 -0.04 3.68 3.26 1nm7A4 PRO 342 HD3 0.06 0.53 -0.21 -0.04 3.65 3.99 1nm7A4 LEU 343 H 0.03 0.08 0.08 -0.55 8.37 8.02 1nm7A4 LEU 343 HA 0.02 0.18 0.52 -0.75 4.35 4.31 1nm7A4 LEU 343 HB2 0.02 -0.10 0.03 -0.04 1.64 1.55 1nm7A4 LEU 343 HB3 0.01 0.08 0.04 -0.04 1.64 1.73 1nm7A4 LEU 343 HG 0.02 -0.06 0.07 -0.04 1.64 1.63 1nm7A4 LEU 343 HD13 0.02 -0.01 0.06 -0.04 0.93 0.95 1nm7A4 LEU 343 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 1nm7A4 GLY 344 H 0.04 -0.10 -0.01 -0.55 8.43 7.82 1nm7A4 GLY 344 HA2 0.05 -0.21 0.25 -0.51 4.01 3.59 1nm7A4 GLY 344 HA3 0.02 0.32 0.91 -0.51 4.01 4.75 1nm7A4 ARG 345 H 0.05 -0.15 0.11 -0.55 8.46 7.91 1nm7A4 ARG 345 HA 0.03 0.19 0.53 -0.75 4.34 4.34 1nm7A4 ARG 345 HB2 0.03 -0.06 0.16 -0.04 1.90 1.99 1nm7A4 ARG 345 HB3 0.04 -0.24 0.28 -0.04 1.80 1.84 1nm7A4 ARG 345 HG2 0.03 0.06 0.04 -0.04 1.67 1.76 1nm7A4 ARG 345 HG3 0.02 0.04 0.02 -0.04 1.67 1.71 1nm7A4 ARG 345 HD2 0.02 0.04 0.03 -0.04 3.22 3.26 1nm7A4 ARG 345 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 1nm7A4 ASP 346 H 0.05 0.02 0.11 -0.55 8.40 8.04 1nm7A4 ASP 346 HA 0.06 0.29 0.85 -0.75 4.63 5.07 1nm7A4 ASP 346 HB2 0.04 -0.02 0.11 -0.04 2.71 2.79 1nm7A4 ASP 346 HB3 0.04 -0.12 0.22 -0.04 2.70 2.81 1nm7A4 SER 347 H 0.05 0.06 0.10 -0.55 8.46 8.13 1nm7A4 SER 347 HA 0.07 -0.01 0.39 -0.75 4.49 4.19 1nm7A4 SER 347 HB2 0.14 0.27 -0.02 -0.04 3.95 4.29 1nm7A4 SER 347 HB3 0.20 0.00 0.02 -0.04 3.93 4.11 1nm7A4 ASP 348 H 0.08 0.13 0.11 -0.55 8.40 8.17 1nm7A4 ASP 348 HA -0.10 0.27 0.86 -0.75 4.63 4.91 1nm7A4 ASP 348 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 1nm7A4 ASP 348 HB3 -0.04 0.04 0.03 -0.04 2.70 2.69 1nm7A4 TRP 349 H 0.16 0.40 -0.11 -0.55 7.97 7.87 1nm7A4 TRP 349 HA -0.05 -0.07 0.58 -0.75 4.62 4.33 1nm7A4 TRP 349 HB2 0.07 -0.04 -0.26 -0.04 3.23 2.96 1nm7A4 TRP 349 HB3 0.14 0.07 -0.04 -0.04 3.23 3.36 1nm7A4 TRP 349 HD1 0.02 -0.07 -0.10 -0.04 7.22 7.03 1nm7A4 TRP 349 HE1 0.02 -0.00 0.03 -0.04 10.20 10.21 1nm7A4 TRP 349 HE3 0.18 0.05 -0.25 -0.04 7.59 7.53 1nm7A4 TRP 349 HZ2 0.07 0.03 0.04 -0.04 7.44 7.53 1nm7A4 TRP 349 HZ3 0.15 -0.11 -0.19 -0.04 7.13 6.94 1nm7A4 TRP 349 HH2 0.23 -0.01 0.01 -0.04 7.19 7.38 1nm7A4 TRP 350 H 0.09 0.48 0.07 -0.55 7.97 8.07 1nm7A4 TRP 350 HA 0.21 0.26 0.83 -0.75 4.62 5.17 1nm7A4 TRP 350 HB2 0.07 0.03 -0.07 -0.04 3.23 3.22 1nm7A4 TRP 350 HB3 0.08 0.08 0.08 -0.04 3.23 3.44 1nm7A4 TRP 350 HD1 0.15 0.39 -0.60 -0.04 7.22 7.13 1nm7A4 TRP 350 HE1 0.02 0.04 -0.09 -0.04 10.20 10.13 1nm7A4 TRP 350 HE3 0.10 0.01 -0.10 -0.04 7.59 7.55 1nm7A4 TRP 350 HZ2 -0.12 -0.00 -0.03 -0.04 7.44 7.25 1nm7A4 TRP 350 HZ3 0.15 0.02 -0.08 -0.04 7.13 7.17 1nm7A4 TRP 350 HH2 0.20 -0.01 -0.02 -0.04 7.19 7.31 1nm7A4 LYS 351 H 0.21 0.10 0.21 -0.55 8.42 8.38 1nm7A4 LYS 351 HA 0.01 0.10 1.10 -0.75 4.32 4.78 1nm7A4 LYS 351 HB2 -0.61 0.17 -0.06 -0.04 1.87 1.32 1nm7A4 LYS 351 HB3 -0.61 -0.04 0.02 -0.04 1.79 1.13 1nm7A4 LYS 351 HG2 -0.20 0.06 -0.01 -0.04 1.46 1.26 1nm7A4 LYS 351 HG3 -0.07 -0.46 0.25 -0.04 1.46 1.14 1nm7A4 LYS 351 HD2 -0.10 -0.07 -0.19 -0.04 1.69 1.29 1nm7A4 LYS 351 HD3 -0.14 0.22 -0.37 -0.04 1.68 1.35 1nm7A4 LYS 351 HE2 -0.10 -0.00 -0.15 -0.04 2.99 2.69 1nm7A4 LYS 351 HE3 -0.22 0.03 -0.19 -0.04 2.99 2.58 1nm7A4 VAL 352 H 0.01 0.43 0.24 -0.55 8.24 8.37 1nm7A4 VAL 352 HA -0.00 0.38 1.12 -0.75 4.13 4.88 1nm7A4 VAL 352 HB 0.03 -0.07 -0.08 -0.04 2.12 1.95 1nm7A4 VAL 352 HG13 0.13 0.00 -0.44 -0.04 0.97 0.62 1nm7A4 VAL 352 HG23 0.02 -0.01 -0.31 -0.04 0.95 0.61 1nm7A4 ARG 353 H -0.05 0.37 0.28 -0.55 8.46 8.50 1nm7A4 ARG 353 HA -0.02 0.60 1.07 -0.75 4.34 5.23 1nm7A4 ARG 353 HB2 -0.08 0.03 -0.11 -0.04 1.90 1.70 1nm7A4 ARG 353 HB3 -0.09 -0.08 0.04 -0.04 1.80 1.63 1nm7A4 ARG 353 HG2 -0.04 -0.20 -0.28 -0.04 1.67 1.11 1nm7A4 ARG 353 HG3 -0.03 0.09 -0.33 -0.04 1.67 1.36 1nm7A4 ARG 353 HD2 -0.05 0.01 -0.14 -0.04 3.22 3.01 1nm7A4 ARG 353 HD3 -0.04 0.05 -0.19 -0.04 3.22 3.01 1nm7A4 THR 354 H -0.00 0.52 0.25 -0.55 8.28 8.50 1nm7A4 THR 354 HA -0.01 0.25 1.09 -0.75 4.39 4.97 1nm7A4 THR 354 HB 0.02 0.22 0.08 -0.04 4.32 4.59 1nm7A4 THR 354 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1nm7A4 LYS 355 H -0.01 0.30 0.21 -0.55 8.42 8.37 1nm7A4 LYS 355 HA -0.01 0.08 0.33 -0.75 4.32 3.96 1nm7A4 LYS 355 HB2 0.00 0.10 0.04 -0.04 1.87 1.96 1nm7A4 LYS 355 HB3 -0.00 0.04 0.17 -0.04 1.79 1.96 1nm7A4 LYS 355 HG2 0.00 0.04 0.04 -0.04 1.46 1.51 1nm7A4 LYS 355 HG3 0.00 -0.07 -0.05 -0.04 1.46 1.30 1nm7A4 LYS 355 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.50 1nm7A4 LYS 355 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1nm7A4 LYS 355 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1nm7A4 LYS 355 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1nm7A4 ASN 356 H -0.03 0.04 -0.71 -0.55 8.53 7.28 1nm7A4 ASN 356 HA -0.04 -0.02 0.07 -0.75 4.76 4.01 1nm7A4 ASN 356 HB2 -0.02 0.14 0.08 -0.04 2.88 3.04 1nm7A4 ASN 356 HB3 -0.03 -0.00 0.06 -0.04 2.79 2.77 1nm7A4 ASN 356 HD21 -0.01 0.10 -0.18 -0.04 7.03 6.89 1nm7A4 ASN 356 HD22 -0.02 -0.02 -0.14 -0.04 7.74 7.52 1nm7A4 GLY 357 H -0.01 0.40 -0.48 -0.55 8.43 7.79 1nm7A4 GLY 357 HA2 -0.00 0.20 0.91 -0.51 4.01 4.61 1nm7A4 GLY 357 HA3 0.00 0.04 0.23 -0.51 4.01 3.77 1nm7A4 ASN 358 H 0.00 0.31 0.19 -0.55 8.53 8.48 1nm7A4 ASN 358 HA 0.02 0.23 0.91 -0.75 4.76 5.17 1nm7A4 ASN 358 HB2 0.02 0.04 0.18 -0.04 2.88 3.08 1nm7A4 ASN 358 HB3 0.04 -0.06 0.08 -0.04 2.79 2.81 1nm7A4 ASN 358 HD21 0.03 0.02 0.04 -0.04 7.03 7.08 1nm7A4 ASN 358 HD22 0.03 0.13 0.08 -0.04 7.74 7.94 1nm7A4 ILE 359 H 0.02 0.30 0.05 -0.55 8.25 8.07 1nm7A4 ILE 359 HA -0.01 0.25 0.95 -0.75 4.18 4.62 1nm7A4 ILE 359 HB 0.00 0.02 0.09 -0.04 1.89 1.96 1nm7A4 ILE 359 HG12 -0.02 -0.05 -0.33 -0.04 1.49 1.04 1nm7A4 ILE 359 HG13 -0.00 0.04 -0.33 -0.04 1.21 0.88 1nm7A4 ILE 359 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.70 1nm7A4 ILE 359 HD13 -0.01 0.02 -0.11 -0.04 0.88 0.74 1nm7A4 GLY 360 H 0.00 0.67 0.23 -0.55 8.43 8.78 1nm7A4 GLY 360 HA2 0.08 0.17 0.36 -0.51 4.01 4.10 1nm7A4 GLY 360 HA3 0.13 -0.23 0.16 -0.51 4.01 3.56 1nm7A4 TYR 361 H 0.40 0.11 0.31 -0.55 8.29 8.56 1nm7A4 TYR 361 HA 0.22 0.13 0.94 -0.75 4.56 5.10 1nm7A4 TYR 361 HB2 0.28 0.00 0.15 -0.04 3.06 3.44 1nm7A4 TYR 361 HB3 0.63 -0.03 0.03 -0.04 2.98 3.57 1nm7A4 TYR 361 HD2 0.16 0.08 -0.13 -0.04 7.15 7.23 1nm7A4 TYR 361 HE2 0.04 0.02 -0.08 -0.04 6.85 6.80 1nm7A4 ILE 362 H 0.56 0.33 0.12 -0.55 8.25 8.71 1nm7A4 ILE 362 HA -0.99 0.02 0.48 -0.75 4.18 2.94 1nm7A4 ILE 362 HB -0.53 0.09 0.12 -0.04 1.89 1.53 1nm7A4 ILE 362 HG12 -0.25 -0.06 -0.17 -0.04 1.49 0.97 1nm7A4 ILE 362 HG13 -0.46 0.21 -0.50 -0.04 1.21 0.42 1nm7A4 ILE 362 HG23 -0.00 -0.06 -0.35 -0.04 0.93 0.48 1nm7A4 ILE 362 HD13 -0.93 -0.04 -0.06 -0.04 0.88 -0.19 1nm7A4 PRO 363 HA -1.38 0.16 0.52 -0.51 4.44 3.23 1nm7A4 PRO 363 HB2 -0.38 -0.11 -0.02 -0.04 2.28 1.73 1nm7A4 PRO 363 HB3 -0.98 0.12 0.20 -0.04 2.02 1.32 1nm7A4 PRO 363 HG2 -0.71 0.02 0.06 -0.04 2.03 1.36 1nm7A4 PRO 363 HG3 -0.56 0.10 0.10 -0.04 2.03 1.63 1nm7A4 PRO 363 HD2 -1.79 0.12 0.24 -0.04 3.68 2.20 1nm7A4 PRO 363 HD3 -2.24 0.14 0.17 -0.04 3.65 1.68 1nm7A4 TYR 364 H -0.49 0.32 -0.20 -0.55 8.29 7.36 1nm7A4 TYR 364 HA -0.88 0.20 0.49 -0.75 4.56 3.62 1nm7A4 TYR 364 HB2 -2.22 0.07 0.04 -0.04 3.06 0.91 1nm7A4 TYR 364 HB3 -0.74 -0.17 0.07 -0.04 2.98 2.10 1nm7A4 TYR 364 HD2 -0.77 -0.03 -0.05 -0.04 7.15 6.26 1nm7A4 TYR 364 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 1nm7A4 ASN 365 H -0.29 0.06 -0.19 -0.55 8.53 7.57 1nm7A4 ASN 365 HA -0.58 0.16 0.42 -0.75 4.76 4.00 1nm7A4 ASN 365 HB2 -0.11 -0.06 0.09 -0.04 2.88 2.77 1nm7A4 ASN 365 HB3 -0.14 0.02 -0.01 -0.04 2.79 2.62 1nm7A4 ASN 365 HD21 -0.27 0.01 0.05 -0.04 7.03 6.77 1nm7A4 ASN 365 HD22 -0.16 0.00 0.04 -0.04 7.74 7.58 1nm7A4 TYR 366 H -0.26 0.17 -0.91 -0.55 8.29 6.74 1nm7A4 TYR 366 HA -0.04 0.19 0.88 -0.75 4.56 4.83 1nm7A4 TYR 366 HB2 -0.36 0.09 -0.04 -0.04 3.06 2.71 1nm7A4 TYR 366 HB3 -0.12 -0.03 -0.08 -0.04 2.98 2.70 1nm7A4 TYR 366 HD2 -0.02 -0.08 -0.21 -0.04 7.15 6.79 1nm7A4 TYR 366 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 1nm7A4 ILE 367 H -0.24 0.17 -0.01 -0.55 8.25 7.62 1nm7A4 ILE 367 HA -0.04 -0.04 1.14 -0.75 4.18 4.48 1nm7A4 ILE 367 HB 0.03 0.15 0.00 -0.04 1.89 2.03 1nm7A4 ILE 367 HG12 -0.21 0.14 -0.02 -0.04 1.49 1.35 1nm7A4 ILE 367 HG13 -0.22 0.02 0.14 -0.04 1.21 1.11 1nm7A4 ILE 367 HG23 -0.04 -0.04 -0.21 -0.04 0.93 0.61 1nm7A4 ILE 367 HD13 0.24 -0.01 -0.18 -0.04 0.88 0.89 1nm7A4 GLU 368 H -0.04 0.29 0.09 -0.55 8.60 8.40 1nm7A4 GLU 368 HA -0.08 0.11 0.58 -0.75 4.29 4.15 1nm7A4 GLU 368 HB2 -0.06 0.00 -0.07 -0.04 2.09 1.91 1nm7A4 GLU 368 HB3 -0.01 -0.04 -0.13 -0.04 1.99 1.77 1nm7A4 GLU 368 HG2 -0.00 0.07 -0.13 -0.04 2.34 2.24 1nm7A4 GLU 368 HG3 -0.01 -0.11 0.11 -0.04 2.34 2.28 1nm7A4 ILE 369 H 0.06 0.14 0.17 -0.55 8.25 8.08 1nm7A4 ILE 369 HA 0.18 0.20 0.95 -0.75 4.18 4.76 1nm7A4 ILE 369 HB 0.18 -0.02 0.12 -0.04 1.89 2.13 1nm7A4 ILE 369 HG12 0.62 -0.02 0.00 -0.04 1.49 2.05 1nm7A4 ILE 369 HG13 0.61 0.06 -0.10 -0.04 1.21 1.74 1nm7A4 ILE 369 HG23 0.13 0.00 -0.04 -0.04 0.93 0.98 1nm7A4 ILE 369 HD13 0.31 0.00 0.02 -0.04 0.88 1.17 1nm7A4 ILE 370 H 0.09 0.58 0.16 -0.55 8.25 8.52 1nm7A4 ILE 370 HA 0.03 0.23 0.74 -0.75 4.18 4.42 1nm7A4 ILE 370 HB 0.02 -0.03 -0.02 -0.04 1.89 1.82 1nm7A4 ILE 370 HG12 0.08 -0.07 -0.34 -0.04 1.49 1.12 1nm7A4 ILE 370 HG13 0.08 0.03 -0.49 -0.04 1.21 0.79 1nm7A4 ILE 370 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 1nm7A4 ILE 370 HD13 0.06 0.04 -0.32 -0.04 0.88 0.62