============================================================================= 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 24.823 46.566 21.290 -99.200 -91.000 TRP6 12 1.020 24.053 46.513 19.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugxB1 SER 4 HA -0.00 -0.03 0.16 -0.75 4.49 3.87 1ugxB1 SER 4 HB2 -0.00 -0.10 0.10 -0.04 3.95 3.91 1ugxB1 SER 4 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 1ugxB1 GLY 5 H -0.00 0.10 0.05 -0.55 8.43 8.03 1ugxB1 GLY 5 HA2 0.00 0.18 0.58 -0.51 4.01 4.26 1ugxB1 GLY 5 HA3 0.00 -0.03 0.36 -0.51 4.01 3.83 1ugxB1 ILE 6 H 0.00 0.20 -0.60 -0.55 8.25 7.30 1ugxB1 ILE 6 HA 0.00 0.14 0.96 -0.75 4.18 4.53 1ugxB1 ILE 6 HB 0.00 0.01 0.02 -0.04 1.89 1.88 1ugxB1 ILE 6 HG12 0.00 0.05 -0.12 -0.04 1.49 1.38 1ugxB1 ILE 6 HG13 0.00 -0.16 -0.20 -0.04 1.21 0.81 1ugxB1 ILE 6 HG23 0.00 0.06 -0.07 -0.04 0.93 0.88 1ugxB1 ILE 6 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1ugxB1 SER 7 H 0.00 0.09 0.11 -0.55 8.46 8.11 1ugxB1 SER 7 HA 0.00 0.06 0.42 -0.75 4.49 4.22 1ugxB1 SER 7 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1ugxB1 SER 7 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 1ugxB1 GLN 8 H 0.00 0.13 0.20 -0.55 8.47 8.25 1ugxB1 GLN 8 HA 0.00 0.20 0.90 -0.75 4.36 4.71 1ugxB1 GLN 8 HB2 0.00 -0.04 0.06 -0.04 2.15 2.12 1ugxB1 GLN 8 HB3 0.00 0.01 -0.02 -0.04 2.02 1.97 1ugxB1 GLN 8 HG2 -0.00 0.03 -0.06 -0.04 2.40 2.33 1ugxB1 GLN 8 HG3 -0.00 0.10 -0.07 -0.04 2.39 2.37 1ugxB1 GLN 8 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1ugxB1 GLN 8 HE22 -0.00 0.08 -0.01 -0.04 7.69 7.72 1ugxB1 THR 9 H 0.00 0.30 0.17 -0.55 8.28 8.21 1ugxB1 THR 9 HA 0.01 0.12 0.81 -0.75 4.39 4.57 1ugxB1 THR 9 HB 0.01 0.01 -0.05 -0.04 4.32 4.25 1ugxB1 THR 9 HG23 0.01 0.07 0.04 -0.04 1.22 1.30 1ugxB1 VAL 10 H 0.01 0.09 0.14 -0.55 8.24 7.93 1ugxB1 VAL 10 HA 0.00 0.07 0.51 -0.75 4.13 3.96 1ugxB1 VAL 10 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 1ugxB1 VAL 10 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 1ugxB1 VAL 10 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 1ugxB1 ILE 11 H 0.00 0.23 0.17 -0.55 8.25 8.10 1ugxB1 ILE 11 HA 0.02 0.14 0.85 -0.75 4.18 4.44 1ugxB1 ILE 11 HB -0.01 -0.02 0.08 -0.04 1.89 1.90 1ugxB1 ILE 11 HG12 0.01 0.03 -0.12 -0.04 1.49 1.36 1ugxB1 ILE 11 HG13 0.00 0.11 -0.49 -0.04 1.21 0.80 1ugxB1 ILE 11 HG23 0.00 0.00 -0.18 -0.04 0.93 0.71 1ugxB1 ILE 11 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 1ugxB1 VAL 12 H 0.06 0.18 0.12 -0.55 8.24 8.05 1ugxB1 VAL 12 HA -0.06 0.21 0.94 -0.75 4.13 4.47 1ugxB1 VAL 12 HB 0.13 0.01 0.03 -0.04 2.12 2.24 1ugxB1 VAL 12 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.88 1ugxB1 VAL 12 HG23 0.27 -0.00 0.00 -0.04 0.95 1.17 1ugxB1 GLY 13 H -0.41 0.22 0.18 -0.55 8.43 7.87 1ugxB1 GLY 13 HA2 -1.54 0.02 0.17 -0.51 4.01 2.15 1ugxB1 GLY 13 HA3 -0.35 0.15 0.80 -0.51 4.01 4.09 1ugxB1 PRO 14 HA -0.17 0.03 0.40 -0.51 4.44 4.19 1ugxB1 PRO 14 HB2 -0.03 0.11 -0.08 -0.04 2.28 2.24 1ugxB1 PRO 14 HB3 -0.05 0.02 0.04 -0.04 2.02 1.98 1ugxB1 PRO 14 HG2 -0.11 0.04 -0.05 -0.04 2.03 1.87 1ugxB1 PRO 14 HG3 -0.07 0.06 0.02 -0.04 2.03 2.00 1ugxB1 PRO 14 HD2 -0.18 0.07 0.36 -0.04 3.68 3.89 1ugxB1 PRO 14 HD3 -0.12 0.10 0.07 -0.04 3.65 3.65 1ugxB1 TRP 15 H 0.24 0.21 0.17 -0.55 7.97 8.05 1ugxB1 TRP 15 HA 0.00 0.17 0.82 -0.75 4.62 4.86 1ugxB1 TRP 15 HB2 0.00 -0.02 0.13 -0.04 3.23 3.31 1ugxB1 TRP 15 HB3 0.00 0.01 0.02 -0.04 3.23 3.21 1ugxB1 TRP 15 HD1 0.00 0.00 0.03 -0.04 7.22 7.21 1ugxB1 TRP 15 HE1 0.00 0.00 -0.03 -0.04 10.20 10.13 1ugxB1 TRP 15 HE3 0.00 -0.01 0.02 -0.04 7.59 7.56 1ugxB1 TRP 15 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.35 1ugxB1 TRP 15 HZ3 0.00 0.12 -0.14 -0.04 7.13 7.06 1ugxB1 TRP 15 HH2 0.00 -0.01 -0.12 -0.04 7.19 7.01 1ugxB1 GLY 16 H 0.14 0.21 0.12 -0.55 8.43 8.36 1ugxB1 GLY 16 HA2 0.09 -0.01 0.28 -0.51 4.01 3.86 1ugxB1 GLY 16 HA3 0.09 0.17 0.93 -0.51 4.01 4.69 1ugxB1 ALA 17 H 0.03 0.10 0.11 -0.55 8.40 8.10 1ugxB1 ALA 17 HA 0.02 0.02 0.43 -0.75 4.34 4.06 1ugxB1 ALA 17 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 1ugxB1 LYS 18 H -0.00 0.06 0.07 -0.55 8.42 8.00 1ugxB1 LYS 18 HA -0.02 0.28 0.61 -0.75 4.32 4.44 1ugxB1 LYS 18 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.88 1ugxB1 LYS 18 HB3 -0.02 0.02 0.06 -0.04 1.79 1.80 1ugxB1 LYS 18 HG2 -0.04 0.09 -0.09 -0.04 1.46 1.37 1ugxB1 LYS 18 HG3 -0.02 0.03 -0.08 -0.04 1.46 1.35 1ugxB1 LYS 18 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1ugxB1 LYS 18 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 1ugxB1 LYS 18 HE2 -0.06 0.06 -0.02 -0.04 2.99 2.93 1ugxB1 LYS 18 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91