============================================================================= 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 4.036 1.655 35.068 -99.200 -91.000 TRP6 12 1.020 4.998 1.553 32.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m26B1 SER 4 HA -0.00 -0.03 0.16 -0.75 4.49 3.87 1m26B1 SER 4 HB2 -0.00 -0.13 0.11 -0.04 3.95 3.89 1m26B1 SER 4 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 1m26B1 GLY 5 H -0.00 0.09 0.06 -0.55 8.43 8.03 1m26B1 GLY 5 HA2 0.00 0.17 0.51 -0.51 4.01 4.18 1m26B1 GLY 5 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1m26B1 ILE 6 H -0.00 0.16 -0.49 -0.55 8.25 7.37 1m26B1 ILE 6 HA 0.00 0.09 0.83 -0.75 4.18 4.36 1m26B1 ILE 6 HB -0.00 0.01 0.03 -0.04 1.89 1.90 1m26B1 ILE 6 HG12 0.00 0.02 -0.09 -0.04 1.49 1.38 1m26B1 ILE 6 HG13 -0.00 -0.12 -0.07 -0.04 1.21 0.99 1m26B1 ILE 6 HG23 0.00 0.04 -0.10 -0.04 0.93 0.83 1m26B1 ILE 6 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 1m26B1 SER 7 H 0.00 0.10 0.12 -0.55 8.46 8.14 1m26B1 SER 7 HA 0.00 0.07 0.48 -0.75 4.49 4.29 1m26B1 SER 7 HB2 0.00 0.00 0.09 -0.04 3.95 4.01 1m26B1 SER 7 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 1m26B1 GLN 8 H 0.00 0.10 0.19 -0.55 8.47 8.22 1m26B1 GLN 8 HA 0.00 0.17 0.77 -0.75 4.36 4.55 1m26B1 GLN 8 HB2 0.00 -0.04 0.07 -0.04 2.15 2.14 1m26B1 GLN 8 HB3 0.00 0.00 -0.08 -0.04 2.02 1.90 1m26B1 GLN 8 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.37 1m26B1 GLN 8 HG3 -0.00 0.10 -0.03 -0.04 2.39 2.41 1m26B1 GLN 8 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1m26B1 GLN 8 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 1m26B1 THR 9 H 0.00 0.33 0.18 -0.55 8.28 8.24 1m26B1 THR 9 HA 0.01 0.09 0.73 -0.75 4.39 4.46 1m26B1 THR 9 HB 0.01 -0.00 -0.05 -0.04 4.32 4.24 1m26B1 THR 9 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 1m26B1 VAL 10 H 0.01 0.10 0.13 -0.55 8.24 7.93 1m26B1 VAL 10 HA 0.01 0.08 0.53 -0.75 4.13 3.99 1m26B1 VAL 10 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 1m26B1 VAL 10 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 1m26B1 VAL 10 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 1m26B1 ILE 11 H 0.00 0.23 0.19 -0.55 8.25 8.12 1m26B1 ILE 11 HA 0.03 0.14 0.84 -0.75 4.18 4.44 1m26B1 ILE 11 HB -0.01 -0.01 0.08 -0.04 1.89 1.90 1m26B1 ILE 11 HG12 0.01 0.02 -0.14 -0.04 1.49 1.35 1m26B1 ILE 11 HG13 0.01 0.11 -0.52 -0.04 1.21 0.76 1m26B1 ILE 11 HG23 0.00 0.00 -0.15 -0.04 0.93 0.75 1m26B1 ILE 11 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 1m26B1 VAL 12 H 0.06 0.19 0.12 -0.55 8.24 8.06 1m26B1 VAL 12 HA -0.07 0.22 0.98 -0.75 4.13 4.50 1m26B1 VAL 12 HB 0.13 0.01 0.02 -0.04 2.12 2.23 1m26B1 VAL 12 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.85 1m26B1 VAL 12 HG23 0.29 -0.00 0.02 -0.04 0.95 1.21 1m26B1 GLY 13 H -0.42 0.23 0.18 -0.55 8.43 7.87 1m26B1 GLY 13 HA2 -1.52 0.03 0.20 -0.51 4.01 2.21 1m26B1 GLY 13 HA3 -0.40 0.14 0.76 -0.51 4.01 4.01 1m26B1 PRO 14 HA -0.31 0.03 0.45 -0.51 4.44 4.09 1m26B1 PRO 14 HB2 -0.04 0.09 -0.24 -0.04 2.28 2.05 1m26B1 PRO 14 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 1m26B1 PRO 14 HG2 -0.07 0.08 -0.03 -0.04 2.03 1.96 1m26B1 PRO 14 HG3 -0.06 0.02 0.00 -0.04 2.03 1.96 1m26B1 PRO 14 HD2 -0.16 0.06 0.20 -0.04 3.68 3.74 1m26B1 PRO 14 HD3 -0.12 0.12 0.25 -0.04 3.65 3.86 1m26B1 TRP 15 H 0.20 0.22 0.16 -0.55 7.97 8.00 1m26B1 TRP 15 HA 0.00 0.16 0.83 -0.75 4.62 4.85 1m26B1 TRP 15 HB2 0.00 -0.01 0.15 -0.04 3.23 3.33 1m26B1 TRP 15 HB3 0.00 0.02 0.01 -0.04 3.23 3.22 1m26B1 TRP 15 HD1 0.00 0.02 0.03 -0.04 7.22 7.22 1m26B1 TRP 15 HE1 0.00 0.01 -0.03 -0.04 10.20 10.13 1m26B1 TRP 15 HE3 0.00 -0.00 0.03 -0.04 7.59 7.58 1m26B1 TRP 15 HZ2 0.00 0.01 -0.06 -0.04 7.44 7.35 1m26B1 TRP 15 HZ3 0.00 0.13 -0.13 -0.04 7.13 7.08 1m26B1 TRP 15 HH2 0.00 -0.01 -0.12 -0.04 7.19 7.02 1m26B1 GLY 16 H 0.14 0.28 0.15 -0.55 8.43 8.46 1m26B1 GLY 16 HA2 0.09 -0.01 0.29 -0.51 4.01 3.88 1m26B1 GLY 16 HA3 0.08 0.16 0.88 -0.51 4.01 4.62 1m26B1 ALA 17 H 0.04 0.10 0.12 -0.55 8.40 8.10 1m26B1 ALA 17 HA 0.02 0.10 0.48 -0.75 4.34 4.18 1m26B1 ALA 17 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1m26B1 LYS 18 H 0.00 0.10 0.04 -0.55 8.42 8.00 1m26B1 LYS 18 HA -0.01 0.63 1.77 -0.75 4.32 5.96 1m26B1 LYS 18 HB2 -0.01 -0.02 0.00 -0.04 1.87 1.80 1m26B1 LYS 18 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 1m26B1 LYS 18 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.36 1m26B1 LYS 18 HG3 -0.03 0.09 -0.48 -0.04 1.46 1.01 1m26B1 LYS 18 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.53 1m26B1 LYS 18 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.55 1m26B1 LYS 18 HE2 -0.09 0.00 -0.04 -0.04 2.99 2.83 1m26B1 LYS 18 HE3 -0.09 0.09 -0.09 -0.04 2.99 2.86