============================================================================= 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 13 1.040 29.970 103.250 51.481 -99.200 -91.000 TRP6 13 1.020 29.534 101.493 53.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ws5H1 GLN 3 HA -0.00 -0.04 0.20 -0.75 4.36 3.76 1ws5H1 SER 4 H -0.00 0.19 0.13 -0.55 8.46 8.23 1ws5H1 SER 4 HA -0.00 0.18 0.94 -0.75 4.49 4.86 1ws5H1 SER 4 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 1ws5H1 SER 4 HB3 -0.00 0.08 0.09 -0.04 3.93 4.06 1ws5H1 GLY 5 H -0.00 0.14 0.12 -0.55 8.43 8.14 1ws5H1 GLY 5 HA2 0.00 0.18 0.55 -0.51 4.01 4.23 1ws5H1 GLY 5 HA3 0.00 -0.00 0.35 -0.51 4.01 3.85 1ws5H1 ILE 6 H -0.00 0.06 -0.53 -0.55 8.25 7.23 1ws5H1 ILE 6 HA 0.00 0.13 0.87 -0.75 4.18 4.44 1ws5H1 ILE 6 HB -0.00 -0.02 0.03 -0.04 1.89 1.86 1ws5H1 ILE 6 HG12 0.00 0.05 -0.08 -0.04 1.49 1.42 1ws5H1 ILE 6 HG13 -0.00 -0.17 -0.13 -0.04 1.21 0.87 1ws5H1 ILE 6 HG23 0.00 0.08 -0.07 -0.04 0.93 0.89 1ws5H1 ILE 6 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 1ws5H1 SER 7 H 0.00 0.09 0.12 -0.55 8.46 8.13 1ws5H1 SER 7 HA 0.00 0.06 0.41 -0.75 4.49 4.21 1ws5H1 SER 7 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 1ws5H1 SER 7 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94 1ws5H1 GLN 8 H 0.00 0.13 0.20 -0.55 8.47 8.26 1ws5H1 GLN 8 HA 0.00 0.23 0.99 -0.75 4.36 4.83 1ws5H1 GLN 8 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 1ws5H1 GLN 8 HB3 -0.00 0.06 -0.01 -0.04 2.02 2.03 1ws5H1 GLN 8 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 1ws5H1 GLN 8 HG3 0.00 -0.03 -0.03 -0.04 2.39 2.28 1ws5H1 GLN 8 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1ws5H1 GLN 8 HE22 -0.00 0.00 0.00 -0.04 7.69 7.66 1ws5H1 THR 9 H 0.00 0.28 0.16 -0.55 8.28 8.18 1ws5H1 THR 9 HA 0.01 0.13 0.84 -0.75 4.39 4.61 1ws5H1 THR 9 HB 0.01 0.03 -0.08 -0.04 4.32 4.24 1ws5H1 THR 9 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 1ws5H1 VAL 10 H 0.01 0.10 0.14 -0.55 8.24 7.94 1ws5H1 VAL 10 HA 0.00 0.07 0.49 -0.75 4.13 3.94 1ws5H1 VAL 10 HB 0.02 -0.02 0.12 -0.04 2.12 2.19 1ws5H1 VAL 10 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.77 1ws5H1 VAL 10 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 1ws5H1 ILE 11 H -0.00 0.23 0.19 -0.55 8.25 8.12 1ws5H1 ILE 11 HA 0.02 0.14 0.83 -0.75 4.18 4.42 1ws5H1 ILE 11 HB -0.01 -0.02 0.08 -0.04 1.89 1.90 1ws5H1 ILE 11 HG12 0.01 0.04 -0.13 -0.04 1.49 1.37 1ws5H1 ILE 11 HG13 0.00 0.15 -0.41 -0.04 1.21 0.92 1ws5H1 ILE 11 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1ws5H1 ILE 11 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1ws5H1 VAL 12 H 0.05 0.19 0.12 -0.55 8.24 8.06 1ws5H1 VAL 12 HA -0.08 0.23 0.99 -0.75 4.13 4.51 1ws5H1 VAL 12 HB 0.12 0.00 0.02 -0.04 2.12 2.23 1ws5H1 VAL 12 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.86 1ws5H1 VAL 12 HG23 0.26 -0.00 -0.00 -0.04 0.95 1.16 1ws5H1 GLY 13 H -0.46 0.20 0.17 -0.55 8.43 7.79 1ws5H1 GLY 13 HA2 -1.62 0.02 0.18 -0.51 4.01 2.08 1ws5H1 GLY 13 HA3 -0.41 0.15 0.84 -0.51 4.01 4.09 1ws5H1 PRO 14 HA -0.18 0.04 0.39 -0.51 4.44 4.19 1ws5H1 PRO 14 HB2 -0.02 0.09 -0.08 -0.04 2.28 2.23 1ws5H1 PRO 14 HB3 -0.05 0.02 0.04 -0.04 2.02 1.98 1ws5H1 PRO 14 HG2 -0.12 0.03 -0.08 -0.04 2.03 1.82 1ws5H1 PRO 14 HG3 -0.07 0.07 0.01 -0.04 2.03 2.00 1ws5H1 PRO 14 HD2 -0.18 0.07 0.29 -0.04 3.68 3.82 1ws5H1 PRO 14 HD3 -0.13 0.09 0.15 -0.04 3.65 3.73 1ws5H1 TRP 15 H 0.24 0.23 0.17 -0.55 7.97 8.06 1ws5H1 TRP 15 HA 0.00 0.17 0.80 -0.75 4.62 4.83 1ws5H1 TRP 15 HB2 0.00 -0.02 0.13 -0.04 3.23 3.30 1ws5H1 TRP 15 HB3 0.00 0.01 0.02 -0.04 3.23 3.22 1ws5H1 TRP 15 HD1 0.00 0.00 0.03 -0.04 7.22 7.21 1ws5H1 TRP 15 HE1 0.00 0.00 -0.03 -0.04 10.20 10.13 1ws5H1 TRP 15 HE3 0.00 -0.01 0.01 -0.04 7.59 7.55 1ws5H1 TRP 15 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.36 1ws5H1 TRP 15 HZ3 0.00 0.11 -0.14 -0.04 7.13 7.05 1ws5H1 TRP 15 HH2 0.00 -0.01 -0.12 -0.04 7.19 7.01 1ws5H1 GLY 16 H 0.14 0.23 0.12 -0.55 8.43 8.37 1ws5H1 GLY 16 HA2 0.09 -0.01 0.27 -0.51 4.01 3.86 1ws5H1 GLY 16 HA3 0.09 0.18 0.92 -0.51 4.01 4.68 1ws5H1 ALA 17 H 0.04 0.11 0.11 -0.55 8.40 8.11 1ws5H1 ALA 17 HA 0.02 0.01 0.42 -0.75 4.34 4.04 1ws5H1 ALA 17 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1ws5H1 LYS 18 H 0.00 0.07 0.08 -0.55 8.42 8.02 1ws5H1 LYS 18 HA -0.02 0.23 0.40 -0.75 4.32 4.18 1ws5H1 LYS 18 HB2 -0.01 0.05 0.04 -0.04 1.87 1.91 1ws5H1 LYS 18 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.82 1ws5H1 LYS 18 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1ws5H1 LYS 18 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 1ws5H1 LYS 18 HD2 -0.04 0.04 0.03 -0.04 1.69 1.68 1ws5H1 LYS 18 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 1ws5H1 LYS 18 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1ws5H1 LYS 18 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94