============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 12 1.040 -80.669 24.455 -14.866 -99.200 -91.000 TRP6 12 1.020 -82.322 23.705 -13.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bimJ1 ARG 498 HA 0.00 -0.11 0.24 -0.75 4.34 3.72 3bimJ1 ARG 498 HB2 0.00 0.01 0.03 -0.04 1.90 1.91 3bimJ1 ARG 498 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 3bimJ1 ARG 498 HG2 0.00 0.01 -0.27 -0.04 1.67 1.37 3bimJ1 ARG 498 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.56 3bimJ1 ARG 498 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3bimJ1 ARG 498 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 3bimJ1 SER 499 H 0.00 0.05 0.08 -0.55 8.46 8.05 3bimJ1 SER 499 HA 0.00 0.10 0.72 -0.75 4.49 4.56 3bimJ1 SER 499 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 3bimJ1 SER 499 HB3 0.00 -0.03 -0.06 -0.04 3.93 3.80 3bimJ1 GLU 500 H 0.00 0.16 0.07 -0.55 8.60 8.28 3bimJ1 GLU 500 HA 0.00 0.14 0.80 -0.75 4.29 4.47 3bimJ1 GLU 500 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 3bimJ1 GLU 500 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 3bimJ1 GLU 500 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 3bimJ1 GLU 500 HG3 0.00 -0.04 0.18 -0.04 2.34 2.45 3bimJ1 ILE 501 H 0.00 0.27 0.04 -0.55 8.25 8.01 3bimJ1 ILE 501 HA 0.00 0.15 0.83 -0.75 4.18 4.41 3bimJ1 ILE 501 HB 0.00 0.02 -0.07 -0.04 1.89 1.79 3bimJ1 ILE 501 HG12 0.00 -0.01 -0.10 -0.04 1.49 1.34 3bimJ1 ILE 501 HG13 0.00 0.01 -0.51 -0.04 1.21 0.67 3bimJ1 ILE 501 HG23 0.00 -0.02 -0.25 -0.04 0.93 0.62 3bimJ1 ILE 501 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 3bimJ1 ILE 502 H 0.00 0.17 0.16 -0.55 8.25 8.03 3bimJ1 ILE 502 HA 0.00 0.16 0.81 -0.75 4.18 4.40 3bimJ1 ILE 502 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 3bimJ1 ILE 502 HG12 0.00 0.03 -0.04 -0.04 1.49 1.45 3bimJ1 ILE 502 HG13 0.00 0.05 -0.22 -0.04 1.21 1.00 3bimJ1 ILE 502 HG23 0.00 0.00 -0.21 -0.04 0.93 0.68 3bimJ1 ILE 502 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 3bimJ1 SER 503 H 0.01 0.25 0.20 -0.55 8.46 8.37 3bimJ1 SER 503 HA 0.01 0.17 0.87 -0.75 4.49 4.78 3bimJ1 SER 503 HB2 0.01 0.06 0.01 -0.04 3.95 3.99 3bimJ1 SER 503 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 3bimJ1 THR 504 H 0.01 0.16 0.11 -0.55 8.28 8.01 3bimJ1 THR 504 HA 0.01 0.16 0.55 -0.75 4.39 4.35 3bimJ1 THR 504 HB 0.00 -0.03 0.06 -0.04 4.32 4.32 3bimJ1 THR 504 HG23 0.00 0.00 -0.07 -0.04 1.22 1.12 3bimJ1 ALA 505 H 0.01 -0.05 -0.18 -0.55 8.40 7.63 3bimJ1 ALA 505 HA 0.01 0.10 0.36 -0.75 4.34 4.05 3bimJ1 ALA 505 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 3bimJ1 PRO 506 HA 0.01 0.04 0.62 -0.51 4.44 4.60 3bimJ1 PRO 506 HB2 0.00 0.14 -0.08 -0.04 2.28 2.30 3bimJ1 PRO 506 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 3bimJ1 PRO 506 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 3bimJ1 PRO 506 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 3bimJ1 PRO 506 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 3bimJ1 PRO 506 HD3 0.01 0.22 0.24 -0.04 3.65 4.07 3bimJ1 SER 507 H 0.02 0.09 0.12 -0.55 8.46 8.15 3bimJ1 SER 507 HA 0.05 0.02 0.54 -0.75 4.49 4.34 3bimJ1 SER 507 HB2 0.06 0.01 0.14 -0.04 3.95 4.12 3bimJ1 SER 507 HB3 0.03 0.04 0.11 -0.04 3.93 4.07 3bimJ1 SER 508 H 0.09 0.08 0.15 -0.55 8.46 8.23 3bimJ1 SER 508 HA 0.05 0.19 0.73 -0.75 4.49 4.70 3bimJ1 SER 508 HB2 0.09 0.00 0.07 -0.04 3.95 4.07 3bimJ1 SER 508 HB3 0.06 0.04 0.09 -0.04 3.93 4.07 3bimJ1 TRP 509 H 0.25 -0.01 -0.06 -0.55 7.97 7.61 3bimJ1 TRP 509 HA 0.00 0.15 0.76 -0.75 4.62 4.78 3bimJ1 TRP 509 HB2 0.00 -0.01 0.04 -0.04 3.23 3.22 3bimJ1 TRP 509 HB3 0.00 -0.04 0.12 -0.04 3.23 3.27 3bimJ1 TRP 509 HD1 0.00 -0.02 -0.09 -0.04 7.22 7.07 3bimJ1 TRP 509 HE1 0.00 -0.01 -0.11 -0.04 10.20 10.04 3bimJ1 TRP 509 HE3 0.00 -0.00 0.03 -0.04 7.59 7.58 3bimJ1 TRP 509 HZ2 0.00 -0.03 -0.03 -0.04 7.44 7.34 3bimJ1 TRP 509 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 3bimJ1 TRP 509 HH2 0.00 -0.02 0.02 -0.04 7.19 7.15 3bimJ1 VAL 510 H -0.65 0.28 0.10 -0.55 8.24 7.43 3bimJ1 VAL 510 HA -0.52 0.12 0.67 -0.75 4.13 3.64 3bimJ1 VAL 510 HB -0.33 -0.02 0.03 -0.04 2.12 1.77 3bimJ1 VAL 510 HG13 -0.24 0.04 -0.16 -0.04 0.97 0.58 3bimJ1 VAL 510 HG23 -0.15 0.01 -0.20 -0.04 0.95 0.57 3bimJ1 VAL 511 H -0.50 0.09 0.03 -0.55 8.24 7.32 3bimJ1 VAL 511 HA -0.56 0.05 0.50 -0.75 4.13 3.37 3bimJ1 VAL 511 HB -0.14 -0.05 0.13 -0.04 2.12 2.03 3bimJ1 VAL 511 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.89 3bimJ1 VAL 511 HG23 0.12 -0.02 0.02 -0.04 0.95 1.04 3bimJ1 PRO 512 HA -0.13 0.05 0.53 -0.51 4.44 4.38 3bimJ1 PRO 512 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.19 3bimJ1 PRO 512 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 3bimJ1 PRO 512 HG2 0.08 0.01 0.07 -0.04 2.03 2.15 3bimJ1 PRO 512 HG3 0.10 0.03 0.10 -0.04 2.03 2.21 3bimJ1 PRO 512 HD2 0.05 0.03 0.24 -0.04 3.68 3.96 3bimJ1 PRO 512 HD3 -0.36 0.21 0.25 -0.04 3.65 3.71 3bimJ1 GLY 513 H -0.05 0.05 0.15 -0.55 8.43 8.03 3bimJ1 GLY 513 HA2 -0.03 0.18 0.59 -0.51 4.01 4.25 3bimJ1 GLY 513 HA3 -0.04 -0.02 0.29 -0.51 4.01 3.73 3bimJ1 PRO 514 HA -0.01 0.08 -0.37 -0.51 4.44 3.63 3bimJ1 PRO 514 HB2 0.00 0.05 0.05 -0.04 2.28 2.34 3bimJ1 PRO 514 HB3 -0.00 0.01 0.03 -0.04 2.02 2.01 3bimJ1 PRO 514 HG2 0.01 0.07 -0.01 -0.04 2.03 2.06 3bimJ1 PRO 514 HG3 0.01 0.03 0.02 -0.04 2.03 2.04 3bimJ1 PRO 514 HD2 -0.00 0.23 -0.41 -0.04 3.68 3.46 3bimJ1 PRO 514 HD3 -0.02 -0.08 -0.03 -0.04 3.65 3.48