============================================================================= 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 3.606 11.448 -6.200 -99.200 -91.000 TYR 6 0.840 12.842 2.893 10.063 -99.200 -91.000 PHE 8 1.000 5.497 -2.945 4.412 -99.200 -91.000 TRP 40 1.040 -1.260 0.332 8.277 -99.200 -91.000 TRP6 40 1.020 -0.293 -1.007 6.596 -99.200 -91.000 TRP 41 1.040 -1.070 7.363 4.490 -99.200 -91.000 TRP6 41 1.020 0.803 8.757 4.810 -99.200 -91.000 TYR 52 0.840 -3.666 -2.134 0.938 -99.200 -91.000 TYR 55 0.840 3.074 8.679 9.542 -99.200 -91.000 TYR 57 0.840 7.486 -0.385 9.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nm7A3 PHE 310 H -0.08 0.20 0.09 -0.55 8.34 7.99 1nm7A3 PHE 310 HA -0.03 -0.01 0.28 -0.75 4.62 4.10 1nm7A3 PHE 310 HB2 -0.01 0.03 0.18 -0.04 3.15 3.31 1nm7A3 PHE 310 HB3 -0.01 -0.20 0.32 -0.04 3.06 3.12 1nm7A3 PHE 310 HD2 -0.03 -0.01 0.09 -0.04 7.28 7.29 1nm7A3 PHE 310 HE2 -0.02 0.03 0.02 -0.04 7.38 7.37 1nm7A3 PHE 310 HZ -0.02 0.00 0.01 -0.04 7.32 7.27 1nm7A3 ALA 311 H 0.22 0.37 0.37 -0.55 8.40 8.81 1nm7A3 ALA 311 HA 0.11 0.15 0.96 -0.75 4.34 4.80 1nm7A3 ALA 311 HB3 0.15 -0.00 -0.07 -0.04 1.41 1.44 1nm7A3 ARG 312 H 0.06 0.53 0.27 -0.55 8.46 8.76 1nm7A3 ARG 312 HA 0.02 0.07 1.03 -0.75 4.34 4.70 1nm7A3 ARG 312 HB2 0.01 -0.02 -0.18 -0.04 1.90 1.68 1nm7A3 ARG 312 HB3 -0.02 -0.06 -0.12 -0.04 1.80 1.56 1nm7A3 ARG 312 HG2 -0.01 0.20 0.24 -0.04 1.67 2.06 1nm7A3 ARG 312 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 1nm7A3 ARG 312 HD2 -0.04 0.01 -0.12 -0.04 3.22 3.02 1nm7A3 ARG 312 HD3 -0.02 0.09 -0.00 -0.04 3.22 3.24 1nm7A3 ALA 313 H -0.02 0.84 0.15 -0.55 8.40 8.83 1nm7A3 ALA 313 HA -0.04 0.18 0.86 -0.75 4.34 4.59 1nm7A3 ALA 313 HB3 -0.01 -0.04 -0.23 -0.04 1.41 1.09 1nm7A3 LEU 314 H -0.14 0.46 0.07 -0.55 8.37 8.21 1nm7A3 LEU 314 HA -0.34 0.04 0.32 -0.75 4.35 3.62 1nm7A3 LEU 314 HB2 -0.26 -0.01 -0.51 -0.04 1.64 0.82 1nm7A3 LEU 314 HB3 -1.13 0.04 -0.10 -0.04 1.64 0.42 1nm7A3 LEU 314 HG -0.31 0.08 -0.20 -0.04 1.64 1.17 1nm7A3 LEU 314 HD13 -0.40 -0.00 -0.07 -0.04 0.93 0.42 1nm7A3 LEU 314 HD23 -0.19 -0.02 -0.43 -0.04 0.89 0.21 1nm7A3 TYR 315 H -0.15 0.28 0.06 -0.55 8.29 7.94 1nm7A3 TYR 315 HA -0.05 0.15 0.88 -0.75 4.56 4.79 1nm7A3 TYR 315 HB2 -0.26 0.05 -0.07 -0.04 3.06 2.75 1nm7A3 TYR 315 HB3 -0.11 -0.01 0.08 -0.04 2.98 2.91 1nm7A3 TYR 315 HD2 0.03 0.02 -0.00 -0.04 7.15 7.16 1nm7A3 TYR 315 HE2 0.03 0.08 -0.01 -0.04 6.85 6.90 1nm7A3 ASP 316 H 0.06 0.12 0.14 -0.55 8.40 8.18 1nm7A3 ASP 316 HA 0.02 -0.07 0.12 -0.75 4.63 3.96 1nm7A3 ASP 316 HB2 0.00 -0.40 0.31 -0.04 2.71 2.58 1nm7A3 ASP 316 HB3 -0.01 0.01 0.24 -0.04 2.70 2.89 1nm7A3 PHE 317 H 0.13 -0.08 0.20 -0.55 8.34 8.03 1nm7A3 PHE 317 HA -0.15 0.16 0.78 -0.75 4.62 4.66 1nm7A3 PHE 317 HB2 -0.02 0.09 0.08 -0.04 3.15 3.26 1nm7A3 PHE 317 HB3 0.01 -0.13 0.08 -0.04 3.06 2.98 1nm7A3 PHE 317 HD2 0.10 0.04 -0.01 -0.04 7.28 7.37 1nm7A3 PHE 317 HE2 0.24 -0.08 0.07 -0.04 7.38 7.57 1nm7A3 PHE 317 HZ 0.38 -0.11 0.03 -0.04 7.32 7.58 1nm7A3 VAL 318 H -1.43 0.19 0.17 -0.55 8.24 6.61 1nm7A3 VAL 318 HA -0.27 0.10 0.76 -0.75 4.13 3.97 1nm7A3 VAL 318 HB -0.25 -0.03 -0.04 -0.04 2.12 1.76 1nm7A3 VAL 318 HG13 -0.11 0.02 -0.14 -0.04 0.97 0.69 1nm7A3 VAL 318 HG23 -0.13 0.02 -0.32 -0.04 0.95 0.47 1nm7A3 PRO 319 HA 0.05 -0.10 0.25 -0.51 4.44 4.14 1nm7A3 PRO 319 HB2 0.00 0.04 -0.16 -0.04 2.28 2.12 1nm7A3 PRO 319 HB3 0.06 0.01 -0.14 -0.04 2.02 1.91 1nm7A3 PRO 319 HG2 -0.03 0.04 -0.07 -0.04 2.03 1.93 1nm7A3 PRO 319 HG3 0.01 0.06 -0.18 -0.04 2.03 1.88 1nm7A3 PRO 319 HD2 -0.11 0.09 0.11 -0.04 3.68 3.73 1nm7A3 PRO 319 HD3 -0.03 0.18 -0.63 -0.04 3.65 3.14 1nm7A3 GLU 320 H 0.14 0.06 0.23 -0.55 8.60 8.48 1nm7A3 GLU 320 HA 0.03 0.10 0.41 -0.75 4.29 4.07 1nm7A3 GLU 320 HB2 0.36 0.00 0.19 -0.04 2.09 2.61 1nm7A3 GLU 320 HB3 0.19 -0.05 0.11 -0.04 1.99 2.20 1nm7A3 GLU 320 HG2 0.09 -0.02 -0.05 -0.04 2.34 2.33 1nm7A3 GLU 320 HG3 0.10 0.04 0.09 -0.04 2.34 2.53 1nm7A3 ASN 321 H 0.10 0.04 -0.23 -0.55 8.53 7.90 1nm7A3 ASN 321 HA 0.03 0.32 0.89 -0.75 4.76 5.24 1nm7A3 ASN 321 HB2 0.02 0.02 -0.11 -0.04 2.88 2.78 1nm7A3 ASN 321 HB3 0.05 -0.13 0.02 -0.04 2.79 2.69 1nm7A3 ASN 321 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1nm7A3 ASN 321 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 1nm7A3 PRO 322 HA 0.03 0.11 0.35 -0.51 4.44 4.41 1nm7A3 PRO 322 HB2 0.01 0.03 0.21 -0.04 2.28 2.50 1nm7A3 PRO 322 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 1nm7A3 PRO 322 HG2 0.01 0.02 0.00 -0.04 2.03 2.03 1nm7A3 PRO 322 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 1nm7A3 PRO 322 HD2 0.02 0.07 0.12 -0.04 3.68 3.85 1nm7A3 PRO 322 HD3 0.01 0.23 0.12 -0.04 3.65 3.97 1nm7A3 GLU 323 H 0.05 0.42 -0.68 -0.55 8.60 7.85 1nm7A3 GLU 323 HA 0.03 0.21 0.85 -0.75 4.29 4.63 1nm7A3 GLU 323 HB2 0.03 0.05 -0.15 -0.04 2.09 1.97 1nm7A3 GLU 323 HB3 0.04 -0.07 -0.07 -0.04 1.99 1.85 1nm7A3 GLU 323 HG2 0.06 0.03 -0.35 -0.04 2.34 2.03 1nm7A3 GLU 323 HG3 0.03 0.02 -0.00 -0.04 2.34 2.34 1nm7A3 MET 324 H 0.10 0.10 0.04 -0.55 8.47 8.16 1nm7A3 MET 324 HA 0.09 0.16 0.65 -0.75 4.52 4.68 1nm7A3 MET 324 HB2 0.12 0.11 -0.24 -0.04 2.15 2.09 1nm7A3 MET 324 HB3 0.24 -0.07 0.13 -0.04 2.03 2.30 1nm7A3 MET 324 HG2 0.24 -0.03 -0.02 -0.04 2.63 2.78 1nm7A3 MET 324 HG3 0.11 -0.09 -0.12 -0.04 2.56 2.41 1nm7A3 MET 324 HE3 0.05 -0.01 0.01 -0.04 2.10 2.11 1nm7A3 GLU 325 H 0.12 0.38 0.17 -0.55 8.60 8.72 1nm7A3 GLU 325 HA 0.29 -0.21 0.56 -0.75 4.29 4.18 1nm7A3 GLU 325 HB2 0.23 0.03 -0.29 -0.04 2.09 2.02 1nm7A3 GLU 325 HB3 0.21 0.02 -0.00 -0.04 1.99 2.17 1nm7A3 GLU 325 HG2 0.86 0.14 0.13 -0.04 2.34 3.43 1nm7A3 GLU 325 HG3 0.58 -0.08 0.30 -0.04 2.34 3.10 1nm7A3 VAL 326 H 0.41 0.27 0.16 -0.55 8.24 8.53 1nm7A3 VAL 326 HA 0.12 0.19 0.81 -0.75 4.13 4.50 1nm7A3 VAL 326 HB 0.10 0.13 -0.18 -0.04 2.12 2.13 1nm7A3 VAL 326 HG13 0.18 -0.04 -0.11 -0.04 0.97 0.95 1nm7A3 VAL 326 HG23 0.17 -0.03 -0.39 -0.04 0.95 0.66 1nm7A3 ALA 327 H 0.09 0.16 0.06 -0.55 8.40 8.17 1nm7A3 ALA 327 HA 0.02 0.18 0.77 -0.75 4.34 4.56 1nm7A3 ALA 327 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1nm7A3 LEU 328 H 0.14 0.36 -0.05 -0.55 8.37 8.28 1nm7A3 LEU 328 HA 0.07 0.13 0.83 -0.75 4.35 4.63 1nm7A3 LEU 328 HB2 0.25 -0.09 0.17 -0.04 1.64 1.92 1nm7A3 LEU 328 HB3 0.08 0.03 -0.16 -0.04 1.64 1.55 1nm7A3 LEU 328 HG 0.22 0.01 -0.32 -0.04 1.64 1.50 1nm7A3 LEU 328 HD13 0.03 0.00 -0.19 -0.04 0.93 0.73 1nm7A3 LEU 328 HD23 0.06 0.02 -0.23 -0.04 0.89 0.69 1nm7A3 LYS 329 H 0.03 0.18 0.11 -0.55 8.42 8.18 1nm7A3 LYS 329 HA 0.01 0.14 0.92 -0.75 4.32 4.63 1nm7A3 LYS 329 HB2 0.01 0.09 0.01 -0.04 1.87 1.93 1nm7A3 LYS 329 HB3 0.01 0.04 -0.00 -0.04 1.79 1.80 1nm7A3 LYS 329 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 1nm7A3 LYS 329 HG3 0.01 -0.08 0.18 -0.04 1.46 1.53 1nm7A3 LYS 329 HD2 0.00 0.02 0.00 -0.04 1.69 1.68 1nm7A3 LYS 329 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 1nm7A3 LYS 329 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1nm7A3 LYS 329 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1nm7A3 LYS 330 H 0.01 0.11 0.13 -0.55 8.42 8.12 1nm7A3 LYS 330 HA 0.00 -0.02 0.04 -0.75 4.32 3.59 1nm7A3 LYS 330 HB2 0.02 -0.04 0.20 -0.04 1.87 2.01 1nm7A3 LYS 330 HB3 0.01 0.08 0.01 -0.04 1.79 1.85 1nm7A3 LYS 330 HG2 0.02 0.28 0.20 -0.04 1.46 1.92 1nm7A3 LYS 330 HG3 0.10 -0.24 0.22 -0.04 1.46 1.50 1nm7A3 LYS 330 HD2 0.05 -0.03 0.05 -0.04 1.69 1.71 1nm7A3 LYS 330 HD3 0.03 0.05 0.01 -0.04 1.68 1.72 1nm7A3 LYS 330 HE2 0.35 -0.03 0.10 -0.04 2.99 3.37 1nm7A3 LYS 330 HE3 0.14 -0.03 0.04 -0.04 2.99 3.09 1nm7A3 GLY 331 H -0.04 0.35 0.03 -0.55 8.43 8.23 1nm7A3 GLY 331 HA2 -0.03 0.05 0.43 -0.51 4.01 3.94 1nm7A3 GLY 331 HA3 -0.01 0.07 0.68 -0.51 4.01 4.24 1nm7A3 ASP 332 H -0.01 0.19 -0.35 -0.55 8.40 7.69 1nm7A3 ASP 332 HA 0.00 0.07 0.37 -0.75 4.63 4.32 1nm7A3 ASP 332 HB2 0.01 0.28 0.15 -0.04 2.71 3.11 1nm7A3 ASP 332 HB3 0.02 -0.11 -0.10 -0.04 2.70 2.46 1nm7A3 LEU 333 H 0.01 0.18 0.21 -0.55 8.37 8.22 1nm7A3 LEU 333 HA 0.01 0.00 0.94 -0.75 4.35 4.55 1nm7A3 LEU 333 HB2 0.00 -0.07 0.13 -0.04 1.64 1.67 1nm7A3 LEU 333 HB3 0.02 0.10 0.11 -0.04 1.64 1.82 1nm7A3 LEU 333 HG 0.00 0.09 -0.00 -0.04 1.64 1.69 1nm7A3 LEU 333 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1nm7A3 LEU 333 HD23 0.02 0.00 0.01 -0.04 0.89 0.87 1nm7A3 MET 334 H 0.03 0.46 0.01 -0.55 8.47 8.42 1nm7A3 MET 334 HA -0.02 0.16 0.81 -0.75 4.52 4.72 1nm7A3 MET 334 HB2 0.03 0.01 -0.34 -0.04 2.15 1.81 1nm7A3 MET 334 HB3 0.01 -0.05 -0.27 -0.04 2.03 1.68 1nm7A3 MET 334 HG2 0.03 0.01 -0.38 -0.04 2.63 2.26 1nm7A3 MET 334 HG3 0.01 0.09 -0.30 -0.04 2.56 2.32 1nm7A3 MET 334 HE3 0.01 -0.00 -0.56 -0.04 2.10 1.51 1nm7A3 ALA 335 H -0.06 0.48 0.30 -0.55 8.40 8.57 1nm7A3 ALA 335 HA 0.04 0.07 0.96 -0.75 4.34 4.65 1nm7A3 ALA 335 HB3 -0.54 0.04 0.08 -0.04 1.41 0.95 1nm7A3 ILE 336 H 0.24 0.14 0.12 -0.55 8.25 8.21 1nm7A3 ILE 336 HA 0.09 0.28 0.92 -0.75 4.18 4.71 1nm7A3 ILE 336 HB -0.15 0.05 -0.00 -0.04 1.89 1.75 1nm7A3 ILE 336 HG12 0.10 -0.06 -0.08 -0.04 1.49 1.42 1nm7A3 ILE 336 HG13 -0.01 0.01 0.10 -0.04 1.21 1.27 1nm7A3 ILE 336 HG23 0.33 -0.01 -0.22 -0.04 0.93 0.99 1nm7A3 ILE 336 HD13 -0.38 0.02 -0.04 -0.04 0.88 0.45 1nm7A3 LEU 337 H 0.05 0.53 0.36 -0.55 8.37 8.77 1nm7A3 LEU 337 HA 0.01 0.20 0.85 -0.75 4.35 4.64 1nm7A3 LEU 337 HB2 0.02 0.02 -0.03 -0.04 1.64 1.60 1nm7A3 LEU 337 HB3 0.01 -0.00 0.10 -0.04 1.64 1.72 1nm7A3 LEU 337 HG 0.00 -0.02 -0.09 -0.04 1.64 1.49 1nm7A3 LEU 337 HD13 0.08 0.09 0.04 -0.04 0.93 1.10 1nm7A3 LEU 337 HD23 -0.03 -0.02 -0.53 -0.04 0.89 0.28 1nm7A3 SER 338 H 0.03 0.04 0.26 -0.55 8.46 8.24 1nm7A3 SER 338 HA 0.06 0.29 0.98 -0.75 4.49 5.07 1nm7A3 SER 338 HB2 0.18 0.00 0.10 -0.04 3.95 4.19 1nm7A3 SER 338 HB3 0.34 -0.05 0.16 -0.04 3.93 4.34 1nm7A3 LYS 339 H 0.14 0.07 0.02 -0.55 8.42 8.09 1nm7A3 LYS 339 HA 0.04 0.24 0.79 -0.75 4.32 4.63 1nm7A3 LYS 339 HB2 0.05 -0.01 0.05 -0.04 1.87 1.93 1nm7A3 LYS 339 HB3 0.07 -0.00 0.18 -0.04 1.79 2.00 1nm7A3 LYS 339 HG2 -0.05 0.05 -0.03 -0.04 1.46 1.39 1nm7A3 LYS 339 HG3 -0.19 0.10 -0.10 -0.04 1.46 1.23 1nm7A3 LYS 339 HD2 -0.08 -0.17 -0.81 -0.04 1.69 0.59 1nm7A3 LYS 339 HD3 -0.02 0.05 -0.15 -0.04 1.68 1.52 1nm7A3 LYS 339 HE2 -0.06 0.04 -0.12 -0.04 2.99 2.81 1nm7A3 LYS 339 HE3 -0.07 -0.00 -0.08 -0.04 2.99 2.80 1nm7A3 LYS 340 H 0.12 0.16 0.05 -0.55 8.42 8.19 1nm7A3 LYS 340 HA 0.17 0.32 0.38 -0.75 4.32 4.43 1nm7A3 LYS 340 HB2 0.08 -0.07 0.07 -0.04 1.87 1.91 1nm7A3 LYS 340 HB3 0.07 -0.15 -0.01 -0.04 1.79 1.66 1nm7A3 LYS 340 HG2 0.07 0.56 -0.18 -0.04 1.46 1.87 1nm7A3 LYS 340 HG3 0.05 -0.32 0.13 -0.04 1.46 1.27 1nm7A3 LYS 340 HD2 0.08 0.09 0.23 -0.04 1.69 2.04 1nm7A3 LYS 340 HD3 0.05 0.03 -0.06 -0.04 1.68 1.67 1nm7A3 LYS 340 HE2 0.03 -0.16 0.06 -0.04 2.99 2.88 1nm7A3 LYS 340 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 1nm7A3 ASP 341 H 0.14 -0.13 -0.75 -0.55 8.40 7.11 1nm7A3 ASP 341 HA 0.17 -0.10 0.21 -0.75 4.63 4.16 1nm7A3 ASP 341 HB2 0.07 0.30 0.63 -0.04 2.71 3.67 1nm7A3 ASP 341 HB3 0.12 -0.06 -0.00 -0.04 2.70 2.72 1nm7A3 PRO 342 HA 0.04 0.18 0.56 -0.51 4.44 4.72 1nm7A3 PRO 342 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 1nm7A3 PRO 342 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 1nm7A3 PRO 342 HG2 0.01 -0.00 0.04 -0.04 2.03 2.04 1nm7A3 PRO 342 HG3 0.01 0.10 0.01 -0.04 2.03 2.10 1nm7A3 PRO 342 HD2 0.05 -0.20 -0.23 -0.04 3.68 3.26 1nm7A3 PRO 342 HD3 0.05 0.52 -0.20 -0.04 3.65 3.98 1nm7A3 LEU 343 H 0.03 0.04 0.01 -0.55 8.37 7.90 1nm7A3 LEU 343 HA 0.02 0.26 0.74 -0.75 4.35 4.62 1nm7A3 LEU 343 HB2 0.02 -0.20 0.20 -0.04 1.64 1.62 1nm7A3 LEU 343 HB3 0.02 0.08 -0.00 -0.04 1.64 1.70 1nm7A3 LEU 343 HG 0.02 -0.01 -0.10 -0.04 1.64 1.50 1nm7A3 LEU 343 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1nm7A3 LEU 343 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 1nm7A3 GLY 344 H 0.04 -0.13 0.16 -0.55 8.43 7.95 1nm7A3 GLY 344 HA2 0.06 -0.25 0.31 -0.51 4.01 3.61 1nm7A3 GLY 344 HA3 0.03 0.26 0.73 -0.51 4.01 4.52 1nm7A3 ARG 345 H 0.04 -0.19 0.18 -0.55 8.46 7.94 1nm7A3 ARG 345 HA 0.02 0.17 0.53 -0.75 4.34 4.31 1nm7A3 ARG 345 HB2 0.02 -0.06 0.20 -0.04 1.90 2.02 1nm7A3 ARG 345 HB3 0.03 -0.19 0.29 -0.04 1.80 1.89 1nm7A3 ARG 345 HG2 0.02 0.06 0.07 -0.04 1.67 1.78 1nm7A3 ARG 345 HG3 0.01 0.03 0.05 -0.04 1.67 1.73 1nm7A3 ARG 345 HD2 0.01 0.03 0.05 -0.04 3.22 3.26 1nm7A3 ARG 345 HD3 0.01 -0.04 0.08 -0.04 3.22 3.23 1nm7A3 ASP 346 H 0.03 0.01 0.12 -0.55 8.40 8.01 1nm7A3 ASP 346 HA 0.04 0.29 0.84 -0.75 4.63 5.04 1nm7A3 ASP 346 HB2 0.02 -0.02 0.12 -0.04 2.71 2.78 1nm7A3 ASP 346 HB3 0.01 -0.12 0.24 -0.04 2.70 2.79 1nm7A3 SER 347 H 0.01 0.05 0.11 -0.55 8.46 8.09 1nm7A3 SER 347 HA 0.02 -0.02 0.39 -0.75 4.49 4.13 1nm7A3 SER 347 HB2 0.07 0.27 -0.02 -0.04 3.95 4.22 1nm7A3 SER 347 HB3 0.09 -0.00 0.03 -0.04 3.93 4.01 1nm7A3 ASP 348 H 0.01 0.12 0.09 -0.55 8.40 8.08 1nm7A3 ASP 348 HA -0.24 0.29 0.93 -0.75 4.63 4.86 1nm7A3 ASP 348 HB2 -0.15 -0.03 0.16 -0.04 2.71 2.65 1nm7A3 ASP 348 HB3 -0.25 -0.13 0.12 -0.04 2.70 2.41 1nm7A3 TRP 349 H -0.09 0.43 -0.08 -0.55 7.97 7.69 1nm7A3 TRP 349 HA -0.24 -0.05 0.72 -0.75 4.62 4.30 1nm7A3 TRP 349 HB2 -0.06 -0.06 -0.24 -0.04 3.23 2.83 1nm7A3 TRP 349 HB3 0.00 0.06 -0.08 -0.04 3.23 3.17 1nm7A3 TRP 349 HD1 -0.08 -0.05 -0.08 -0.04 7.22 6.97 1nm7A3 TRP 349 HE1 -0.06 0.00 0.03 -0.04 10.20 10.14 1nm7A3 TRP 349 HE3 0.08 0.09 -0.18 -0.04 7.59 7.54 1nm7A3 TRP 349 HZ2 0.08 0.02 0.01 -0.04 7.44 7.52 1nm7A3 TRP 349 HZ3 0.18 -0.13 -0.23 -0.04 7.13 6.91 1nm7A3 TRP 349 HH2 0.26 0.00 -0.05 -0.04 7.19 7.35 1nm7A3 TRP 350 H -0.05 0.54 0.22 -0.55 7.97 8.13 1nm7A3 TRP 350 HA 0.21 0.25 0.85 -0.75 4.62 5.18 1nm7A3 TRP 350 HB2 0.05 -0.00 -0.13 -0.04 3.23 3.11 1nm7A3 TRP 350 HB3 0.09 -0.07 0.06 -0.04 3.23 3.26 1nm7A3 TRP 350 HD1 0.11 0.46 -0.37 -0.04 7.22 7.39 1nm7A3 TRP 350 HE1 0.00 0.02 -0.10 -0.04 10.20 10.08 1nm7A3 TRP 350 HE3 0.05 -0.02 -0.15 -0.04 7.59 7.44 1nm7A3 TRP 350 HZ2 -0.09 0.00 -0.05 -0.04 7.44 7.26 1nm7A3 TRP 350 HZ3 0.12 0.04 -0.15 -0.04 7.13 7.10 1nm7A3 TRP 350 HH2 0.19 -0.01 -0.05 -0.04 7.19 7.28 1nm7A3 LYS 351 H 0.35 0.07 0.20 -0.55 8.42 8.47 1nm7A3 LYS 351 HA 0.21 0.11 1.09 -0.75 4.32 4.97 1nm7A3 LYS 351 HB2 -0.16 0.21 -0.01 -0.04 1.87 1.87 1nm7A3 LYS 351 HB3 0.17 -0.05 -0.00 -0.04 1.79 1.87 1nm7A3 LYS 351 HG2 0.05 0.07 -0.12 -0.04 1.46 1.42 1nm7A3 LYS 351 HG3 0.09 -0.31 0.08 -0.04 1.46 1.28 1nm7A3 LYS 351 HD2 0.01 -0.08 -0.42 -0.04 1.69 1.16 1nm7A3 LYS 351 HD3 -0.07 0.13 -0.21 -0.04 1.68 1.48 1nm7A3 LYS 351 HE2 0.00 -0.02 -0.13 -0.04 2.99 2.80 1nm7A3 LYS 351 HE3 -0.03 0.01 -0.15 -0.04 2.99 2.77 1nm7A3 VAL 352 H 0.07 0.39 0.15 -0.55 8.24 8.30 1nm7A3 VAL 352 HA 0.05 0.43 1.10 -0.75 4.13 4.96 1nm7A3 VAL 352 HB 0.08 -0.02 -0.35 -0.04 2.12 1.78 1nm7A3 VAL 352 HG13 0.03 -0.03 -0.41 -0.04 0.97 0.52 1nm7A3 VAL 352 HG23 0.07 -0.05 -0.48 -0.04 0.95 0.45 1nm7A3 ARG 353 H -0.02 0.44 0.27 -0.55 8.46 8.60 1nm7A3 ARG 353 HA -0.01 0.34 0.86 -0.75 4.34 4.77 1nm7A3 ARG 353 HB2 -0.09 -0.02 0.11 -0.04 1.90 1.86 1nm7A3 ARG 353 HB3 -0.05 -0.06 -0.11 -0.04 1.80 1.53 1nm7A3 ARG 353 HG2 -0.03 0.02 -0.16 -0.04 1.67 1.45 1nm7A3 ARG 353 HG3 -0.03 -0.01 -0.40 -0.04 1.67 1.19 1nm7A3 ARG 353 HD2 -0.07 -0.00 -0.10 -0.04 3.22 3.00 1nm7A3 ARG 353 HD3 -0.05 -0.00 -0.11 -0.04 3.22 3.01 1nm7A3 THR 354 H 0.00 0.46 0.11 -0.55 8.28 8.31 1nm7A3 THR 354 HA -0.01 0.26 1.06 -0.75 4.39 4.94 1nm7A3 THR 354 HB 0.02 0.11 0.09 -0.04 4.32 4.49 1nm7A3 THR 354 HG23 0.04 0.08 -0.07 -0.04 1.22 1.23 1nm7A3 LYS 355 H -0.02 0.32 0.23 -0.55 8.42 8.40 1nm7A3 LYS 355 HA -0.02 0.08 0.33 -0.75 4.32 3.95 1nm7A3 LYS 355 HB2 -0.00 0.04 -0.16 -0.04 1.87 1.71 1nm7A3 LYS 355 HB3 -0.01 0.06 0.18 -0.04 1.79 1.97 1nm7A3 LYS 355 HG2 -0.01 0.02 0.15 -0.04 1.46 1.58 1nm7A3 LYS 355 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.36 1nm7A3 LYS 355 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1nm7A3 LYS 355 HD3 -0.00 0.02 0.05 -0.04 1.68 1.71 1nm7A3 LYS 355 HE2 0.00 -0.02 0.06 -0.04 2.99 2.99 1nm7A3 LYS 355 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 1nm7A3 ASN 356 H -0.04 0.00 -0.76 -0.55 8.53 7.19 1nm7A3 ASN 356 HA -0.05 -0.03 0.11 -0.75 4.76 4.04 1nm7A3 ASN 356 HB2 -0.03 0.05 -0.41 -0.04 2.88 2.45 1nm7A3 ASN 356 HB3 -0.03 0.04 0.23 -0.04 2.79 2.99 1nm7A3 ASN 356 HD21 -0.03 0.03 0.01 -0.04 7.03 6.99 1nm7A3 ASN 356 HD22 -0.05 -0.01 -0.02 -0.04 7.74 7.62 1nm7A3 GLY 357 H -0.02 0.15 -0.19 -0.55 8.43 7.83 1nm7A3 GLY 357 HA2 -0.01 0.11 0.58 -0.51 4.01 4.18 1nm7A3 GLY 357 HA3 -0.00 0.09 0.24 -0.51 4.01 3.83 1nm7A3 ASN 358 H 0.00 0.49 0.19 -0.55 8.53 8.66 1nm7A3 ASN 358 HA 0.02 0.22 0.72 -0.75 4.76 4.97 1nm7A3 ASN 358 HB2 0.03 -0.12 0.27 -0.04 2.88 3.02 1nm7A3 ASN 358 HB3 0.05 -0.08 0.15 -0.04 2.79 2.86 1nm7A3 ASN 358 HD21 0.04 0.05 0.07 -0.04 7.03 7.15 1nm7A3 ASN 358 HD22 0.02 0.04 0.04 -0.04 7.74 7.81 1nm7A3 ILE 359 H 0.00 0.49 0.09 -0.55 8.25 8.28 1nm7A3 ILE 359 HA -0.01 0.26 0.90 -0.75 4.18 4.58 1nm7A3 ILE 359 HB -0.02 0.03 0.14 -0.04 1.89 1.99 1nm7A3 ILE 359 HG12 -0.03 -0.08 -0.20 -0.04 1.49 1.14 1nm7A3 ILE 359 HG13 -0.01 0.01 -0.35 -0.04 1.21 0.81 1nm7A3 ILE 359 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.69 1nm7A3 ILE 359 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.77 1nm7A3 GLY 360 H -0.00 0.64 0.22 -0.55 8.43 8.74 1nm7A3 GLY 360 HA2 -0.17 0.16 0.47 -0.51 4.01 3.96 1nm7A3 GLY 360 HA3 0.06 -0.15 0.10 -0.51 4.01 3.51 1nm7A3 TYR 361 H 0.29 0.09 0.18 -0.55 8.29 8.30 1nm7A3 TYR 361 HA 0.26 0.16 1.02 -0.75 4.56 5.25 1nm7A3 TYR 361 HB2 0.44 -0.01 0.08 -0.04 3.06 3.52 1nm7A3 TYR 361 HB3 0.66 0.01 0.04 -0.04 2.98 3.64 1nm7A3 TYR 361 HD2 0.17 0.10 -0.07 -0.04 7.15 7.30 1nm7A3 TYR 361 HE2 0.05 0.02 -0.07 -0.04 6.85 6.82 1nm7A3 ILE 362 H 0.50 0.55 0.26 -0.55 8.25 9.01 1nm7A3 ILE 362 HA -0.85 0.07 0.54 -0.75 4.18 3.18 1nm7A3 ILE 362 HB -0.33 0.08 -0.12 -0.04 1.89 1.47 1nm7A3 ILE 362 HG12 -0.26 -0.04 -0.31 -0.04 1.49 0.84 1nm7A3 ILE 362 HG13 -0.63 0.18 -0.33 -0.04 1.21 0.38 1nm7A3 ILE 362 HG23 0.01 -0.06 -0.31 -0.04 0.93 0.52 1nm7A3 ILE 362 HD13 -0.60 -0.00 -0.07 -0.04 0.88 0.17 1nm7A3 PRO 363 HA -2.31 0.12 0.59 -0.51 4.44 2.33 1nm7A3 PRO 363 HB2 -0.98 -0.07 0.02 -0.04 2.28 1.21 1nm7A3 PRO 363 HB3 -0.99 0.09 0.15 -0.04 2.02 1.23 1nm7A3 PRO 363 HG2 -0.13 0.08 0.08 -0.04 2.03 2.02 1nm7A3 PRO 363 HG3 -0.51 0.07 0.10 -0.04 2.03 1.65 1nm7A3 PRO 363 HD2 -0.93 0.12 0.17 -0.04 3.68 3.00 1nm7A3 PRO 363 HD3 -1.14 0.14 0.19 -0.04 3.65 2.80 1nm7A3 TYR 364 H -0.77 0.48 0.10 -0.55 8.29 7.55 1nm7A3 TYR 364 HA -0.82 0.13 0.34 -0.75 4.56 3.45 1nm7A3 TYR 364 HB2 -1.58 0.01 -0.05 -0.04 3.06 1.41 1nm7A3 TYR 364 HB3 -0.68 0.02 0.03 -0.04 2.98 2.30 1nm7A3 TYR 364 HD2 -0.75 -0.01 -0.08 -0.04 7.15 6.27 1nm7A3 TYR 364 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.75 1nm7A3 ASN 365 H -0.52 0.07 -0.33 -0.55 8.53 7.20 1nm7A3 ASN 365 HA -0.47 0.14 0.45 -0.75 4.76 4.13 1nm7A3 ASN 365 HB2 -0.55 -0.00 0.01 -0.04 2.88 2.29 1nm7A3 ASN 365 HB3 -0.21 0.03 0.14 -0.04 2.79 2.71 1nm7A3 ASN 365 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1nm7A3 ASN 365 HD22 -0.07 0.03 0.03 -0.04 7.74 7.69 1nm7A3 TYR 366 H -0.40 0.41 -0.74 -0.55 8.29 7.01 1nm7A3 TYR 366 HA -0.02 0.15 0.87 -0.75 4.56 4.80 1nm7A3 TYR 366 HB2 -0.34 0.12 0.03 -0.04 3.06 2.83 1nm7A3 TYR 366 HB3 -0.05 -0.02 0.14 -0.04 2.98 3.01 1nm7A3 TYR 366 HD2 0.15 0.11 -0.00 -0.04 7.15 7.37 1nm7A3 TYR 366 HE2 0.10 0.01 -0.02 -0.04 6.85 6.90 1nm7A3 ILE 367 H -0.31 0.43 -0.07 -0.55 8.25 7.75 1nm7A3 ILE 367 HA -0.10 -0.06 0.94 -0.75 4.18 4.20 1nm7A3 ILE 367 HB 0.03 0.09 0.02 -0.04 1.89 1.99 1nm7A3 ILE 367 HG12 -0.27 0.11 -0.23 -0.04 1.49 1.06 1nm7A3 ILE 367 HG13 -0.23 0.06 0.03 -0.04 1.21 1.02 1nm7A3 ILE 367 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.63 1nm7A3 ILE 367 HD13 0.18 -0.02 -0.25 -0.04 0.88 0.75 1nm7A3 GLU 368 H -0.05 0.38 0.13 -0.55 8.60 8.51 1nm7A3 GLU 368 HA -0.06 0.20 0.79 -0.75 4.29 4.47 1nm7A3 GLU 368 HB2 -0.08 -0.01 -0.08 -0.04 2.09 1.88 1nm7A3 GLU 368 HB3 -0.01 -0.03 -0.11 -0.04 1.99 1.79 1nm7A3 GLU 368 HG2 -0.01 0.06 -0.06 -0.04 2.34 2.29 1nm7A3 GLU 368 HG3 -0.01 -0.08 0.13 -0.04 2.34 2.34 1nm7A3 ILE 369 H 0.08 0.18 0.16 -0.55 8.25 8.11 1nm7A3 ILE 369 HA 0.13 0.25 1.05 -0.75 4.18 4.85 1nm7A3 ILE 369 HB 0.15 -0.03 0.14 -0.04 1.89 2.11 1nm7A3 ILE 369 HG12 0.43 0.01 -0.02 -0.04 1.49 1.86 1nm7A3 ILE 369 HG13 0.49 0.08 -0.19 -0.04 1.21 1.54 1nm7A3 ILE 369 HG23 0.04 0.02 -0.02 -0.04 0.93 0.92 1nm7A3 ILE 369 HD13 0.45 0.03 -0.03 -0.04 0.88 1.29 1nm7A3 ILE 370 H 0.04 0.65 0.13 -0.55 8.25 8.53 1nm7A3 ILE 370 HA 0.01 0.23 0.75 -0.75 4.18 4.42 1nm7A3 ILE 370 HB 0.01 -0.01 -0.01 -0.04 1.89 1.83 1nm7A3 ILE 370 HG12 0.05 -0.10 -0.35 -0.04 1.49 1.05 1nm7A3 ILE 370 HG13 0.06 0.05 -0.47 -0.04 1.21 0.81 1nm7A3 ILE 370 HG23 0.02 0.00 -0.13 -0.04 0.93 0.77 1nm7A3 ILE 370 HD13 0.05 0.03 -0.31 -0.04 0.88 0.61