============================================================================= 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 30.068 103.689 51.868 -99.200 -91.000 TRP6 13 1.020 29.701 101.926 53.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugwH1 GLN 3 HA -0.00 -0.05 0.19 -0.75 4.36 3.75 1ugwH1 SER 4 H -0.00 0.18 0.14 -0.55 8.46 8.24 1ugwH1 SER 4 HA -0.00 0.14 0.85 -0.75 4.49 4.72 1ugwH1 SER 4 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1ugwH1 SER 4 HB3 -0.00 0.10 0.13 -0.04 3.93 4.12 1ugwH1 GLY 5 H -0.00 0.15 0.11 -0.55 8.43 8.14 1ugwH1 GLY 5 HA2 0.00 0.18 0.56 -0.51 4.01 4.24 1ugwH1 GLY 5 HA3 0.00 -0.00 0.34 -0.51 4.01 3.84 1ugwH1 ILE 6 H -0.00 -0.00 -0.66 -0.55 8.25 7.04 1ugwH1 ILE 6 HA 0.00 0.15 0.90 -0.75 4.18 4.47 1ugwH1 ILE 6 HB -0.00 -0.03 0.03 -0.04 1.89 1.85 1ugwH1 ILE 6 HG12 0.00 0.06 -0.10 -0.04 1.49 1.41 1ugwH1 ILE 6 HG13 -0.00 -0.17 -0.14 -0.04 1.21 0.86 1ugwH1 ILE 6 HG23 0.00 0.07 -0.10 -0.04 0.93 0.86 1ugwH1 ILE 6 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 1ugwH1 SER 7 H 0.00 0.11 0.12 -0.55 8.46 8.14 1ugwH1 SER 7 HA 0.00 0.05 0.40 -0.75 4.49 4.19 1ugwH1 SER 7 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 1ugwH1 SER 7 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 1ugwH1 GLN 8 H 0.00 0.12 0.20 -0.55 8.47 8.25 1ugwH1 GLN 8 HA 0.00 0.22 0.97 -0.75 4.36 4.80 1ugwH1 GLN 8 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 1ugwH1 GLN 8 HB3 -0.00 0.06 -0.01 -0.04 2.02 2.03 1ugwH1 GLN 8 HG2 0.00 -0.02 0.10 -0.04 2.40 2.44 1ugwH1 GLN 8 HG3 0.00 -0.03 -0.08 -0.04 2.39 2.24 1ugwH1 GLN 8 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1ugwH1 GLN 8 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1ugwH1 THR 9 H 0.00 0.29 0.17 -0.55 8.28 8.19 1ugwH1 THR 9 HA 0.01 0.12 0.80 -0.75 4.39 4.56 1ugwH1 THR 9 HB 0.01 0.02 -0.07 -0.04 4.32 4.24 1ugwH1 THR 9 HG23 0.01 0.05 0.05 -0.04 1.22 1.29 1ugwH1 VAL 10 H 0.01 0.10 0.14 -0.55 8.24 7.94 1ugwH1 VAL 10 HA 0.01 0.07 0.51 -0.75 4.13 3.96 1ugwH1 VAL 10 HB 0.02 -0.02 0.12 -0.04 2.12 2.19 1ugwH1 VAL 10 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 1ugwH1 VAL 10 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 1ugwH1 ILE 11 H 0.00 0.23 0.19 -0.55 8.25 8.12 1ugwH1 ILE 11 HA 0.02 0.15 0.87 -0.75 4.18 4.47 1ugwH1 ILE 11 HB -0.01 -0.02 0.08 -0.04 1.89 1.90 1ugwH1 ILE 11 HG12 0.01 0.03 -0.13 -0.04 1.49 1.35 1ugwH1 ILE 11 HG13 0.00 0.12 -0.45 -0.04 1.21 0.85 1ugwH1 ILE 11 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 1ugwH1 ILE 11 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1ugwH1 VAL 12 H 0.06 0.19 0.13 -0.55 8.24 8.07 1ugwH1 VAL 12 HA -0.06 0.23 0.99 -0.75 4.13 4.53 1ugwH1 VAL 12 HB 0.15 0.00 0.03 -0.04 2.12 2.26 1ugwH1 VAL 12 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.86 1ugwH1 VAL 12 HG23 0.26 -0.00 -0.01 -0.04 0.95 1.16 1ugwH1 GLY 13 H -0.42 0.20 0.17 -0.55 8.43 7.83 1ugwH1 GLY 13 HA2 -1.65 0.03 0.18 -0.51 4.01 2.06 1ugwH1 GLY 13 HA3 -0.43 0.15 0.84 -0.51 4.01 4.07 1ugwH1 PRO 14 HA -0.23 0.04 0.40 -0.51 4.44 4.14 1ugwH1 PRO 14 HB2 -0.04 0.08 -0.06 -0.04 2.28 2.23 1ugwH1 PRO 14 HB3 -0.06 0.02 0.04 -0.04 2.02 1.98 1ugwH1 PRO 14 HG2 -0.13 0.04 -0.08 -0.04 2.03 1.83 1ugwH1 PRO 14 HG3 -0.08 0.07 0.01 -0.04 2.03 2.00 1ugwH1 PRO 14 HD2 -0.19 0.08 0.34 -0.04 3.68 3.88 1ugwH1 PRO 14 HD3 -0.13 0.09 0.06 -0.04 3.65 3.63 1ugwH1 TRP 15 H 0.21 0.24 0.16 -0.55 7.97 8.03 1ugwH1 TRP 15 HA 0.00 0.17 0.80 -0.75 4.62 4.84 1ugwH1 TRP 15 HB2 0.00 -0.02 0.12 -0.04 3.23 3.29 1ugwH1 TRP 15 HB3 0.00 0.01 0.02 -0.04 3.23 3.21 1ugwH1 TRP 15 HD1 0.00 0.00 0.03 -0.04 7.22 7.21 1ugwH1 TRP 15 HE1 0.00 0.00 -0.03 -0.04 10.20 10.13 1ugwH1 TRP 15 HE3 0.00 -0.01 -0.00 -0.04 7.59 7.54 1ugwH1 TRP 15 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.35 1ugwH1 TRP 15 HZ3 0.00 0.10 -0.15 -0.04 7.13 7.04 1ugwH1 TRP 15 HH2 0.00 -0.01 -0.13 -0.04 7.19 7.01 1ugwH1 GLY 16 H 0.14 0.23 0.11 -0.55 8.43 8.37 1ugwH1 GLY 16 HA2 0.09 -0.00 0.28 -0.51 4.01 3.86 1ugwH1 GLY 16 HA3 0.08 0.18 0.92 -0.51 4.01 4.68 1ugwH1 ALA 17 H 0.03 0.11 0.11 -0.55 8.40 8.11 1ugwH1 ALA 17 HA 0.02 0.02 0.42 -0.75 4.34 4.04 1ugwH1 ALA 17 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1ugwH1 LYS 18 H 0.00 0.09 0.08 -0.55 8.42 8.03 1ugwH1 LYS 18 HA -0.02 0.18 0.23 -0.75 4.32 3.95 1ugwH1 LYS 18 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 1ugwH1 LYS 18 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 1ugwH1 LYS 18 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1ugwH1 LYS 18 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 1ugwH1 LYS 18 HD2 -0.04 0.05 0.02 -0.04 1.69 1.68 1ugwH1 LYS 18 HD3 -0.03 0.00 0.01 -0.04 1.68 1.61 1ugwH1 LYS 18 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 1ugwH1 LYS 18 HE3 -0.05 0.02 0.01 -0.04 2.99 2.94