============================================================================= 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 7 1.040 0.508 -12.413 3.302 -99.200 -91.000 TRP6 7 1.020 1.692 -10.385 3.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofqB1 PRO 21 HA -0.00 -0.03 0.20 -0.51 4.44 4.10 2ofqB1 PRO 21 HB2 -0.01 -0.02 0.07 -0.04 2.28 2.29 2ofqB1 PRO 21 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 2ofqB1 PRO 21 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.98 2ofqB1 PRO 21 HG3 -0.00 -0.02 0.03 -0.04 2.03 2.00 2ofqB1 PRO 21 HD2 -0.00 -0.02 0.01 -0.04 3.68 3.62 2ofqB1 PRO 21 HD3 -0.00 -0.03 0.01 -0.04 3.65 3.59 2ofqB1 PRO 22 HA -0.00 0.05 0.42 -0.51 4.44 4.40 2ofqB1 PRO 22 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 2ofqB1 PRO 22 HB3 0.00 0.04 0.12 -0.04 2.02 2.13 2ofqB1 PRO 22 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2ofqB1 PRO 22 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 2ofqB1 PRO 22 HD2 0.00 0.12 0.16 -0.04 3.68 3.92 2ofqB1 PRO 22 HD3 -0.00 -0.02 0.16 -0.04 3.65 3.76 2ofqB1 PRO 23 HA -0.01 0.13 0.52 -0.51 4.44 4.57 2ofqB1 PRO 23 HB2 -0.03 -0.05 0.07 -0.04 2.28 2.23 2ofqB1 PRO 23 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2ofqB1 PRO 23 HG2 -0.01 0.02 -0.04 -0.04 2.03 1.97 2ofqB1 PRO 23 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 2ofqB1 PRO 23 HD2 -0.00 0.07 0.20 -0.04 3.68 3.90 2ofqB1 PRO 23 HD3 -0.01 0.14 0.22 -0.04 3.65 3.96 2ofqB1 GLU 24 H -0.03 0.12 0.05 -0.55 8.60 8.20 2ofqB1 GLU 24 HA -0.00 0.10 0.40 -0.75 4.29 4.04 2ofqB1 GLU 24 HB2 0.01 0.29 -0.13 -0.04 2.09 2.21 2ofqB1 GLU 24 HB3 0.01 -0.07 -0.10 -0.04 1.99 1.79 2ofqB1 GLU 24 HG2 0.03 -0.03 -0.10 -0.04 2.34 2.21 2ofqB1 GLU 24 HG3 0.05 0.02 -0.31 -0.04 2.34 2.05 2ofqB1 PRO 25 HA -0.21 0.02 0.59 -0.51 4.44 4.33 2ofqB1 PRO 25 HB2 -0.59 0.05 0.14 -0.04 2.28 1.84 2ofqB1 PRO 25 HB3 -0.51 0.03 0.11 -0.04 2.02 1.62 2ofqB1 PRO 25 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 2ofqB1 PRO 25 HG3 -0.12 0.04 0.07 -0.04 2.03 1.98 2ofqB1 PRO 25 HD2 0.06 0.15 0.15 -0.04 3.68 4.00 2ofqB1 PRO 25 HD3 -0.01 0.13 0.15 -0.04 3.65 3.88 2ofqB1 ASP 26 H -0.08 0.22 0.28 -0.55 8.40 8.27 2ofqB1 ASP 26 HA 0.14 0.20 0.48 -0.75 4.63 4.69 2ofqB1 ASP 26 HB2 0.01 -0.10 0.13 -0.04 2.71 2.72 2ofqB1 ASP 26 HB3 0.06 0.05 0.13 -0.04 2.70 2.89 2ofqB1 TRP 27 H -0.22 0.02 -0.26 -0.55 7.97 6.96 2ofqB1 TRP 27 HA 0.00 -0.01 0.22 -0.75 4.62 4.08 2ofqB1 TRP 27 HB2 0.00 0.25 -0.14 -0.04 3.23 3.29 2ofqB1 TRP 27 HB3 0.00 -0.02 0.15 -0.04 3.23 3.32 2ofqB1 TRP 27 HD1 0.00 0.18 -0.24 -0.04 7.22 7.12 2ofqB1 TRP 27 HE1 0.00 0.01 0.00 -0.04 10.20 10.17 2ofqB1 TRP 27 HE3 0.00 -0.04 0.04 -0.04 7.59 7.55 2ofqB1 TRP 27 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 2ofqB1 TRP 27 HZ3 0.00 0.04 -0.01 -0.04 7.13 7.12 2ofqB1 TRP 27 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 2ofqB1 SER 28 H 0.08 -0.11 -0.80 -0.55 8.46 7.08 2ofqB1 SER 28 HA 0.08 0.13 0.29 -0.75 4.49 4.24 2ofqB1 SER 28 HB2 0.02 -0.13 0.06 -0.04 3.95 3.86 2ofqB1 SER 28 HB3 0.03 0.06 -0.01 -0.04 3.93 3.97 2ofqB1 ASN 29 H 0.04 0.02 -0.25 -0.55 8.53 7.79 2ofqB1 ASN 29 HA 0.05 0.28 0.87 -0.75 4.76 5.20 2ofqB1 ASN 29 HB2 0.02 -0.04 0.12 -0.04 2.88 2.93 2ofqB1 ASN 29 HB3 0.03 0.05 0.08 -0.04 2.79 2.90 2ofqB1 ASN 29 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 2ofqB1 ASN 29 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2ofqB1 THR 30 H 0.15 0.58 -0.38 -0.55 8.28 8.07 2ofqB1 THR 30 HA 0.20 -0.11 0.29 -0.75 4.39 4.01 2ofqB1 THR 30 HB 0.16 -0.02 0.14 -0.04 4.32 4.55 2ofqB1 THR 30 HG23 0.36 -0.01 -0.07 -0.04 1.22 1.46 2ofqB1 VAL 31 H 0.04 -0.05 0.22 -0.55 8.24 7.89 2ofqB1 VAL 31 HA 0.04 0.13 0.78 -0.75 4.13 4.33 2ofqB1 VAL 31 HB 0.01 -0.01 0.13 -0.04 2.12 2.20 2ofqB1 VAL 31 HG13 0.01 0.05 0.07 -0.04 0.97 1.06 2ofqB1 VAL 31 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 2ofqB1 PRO 32 HA 0.05 0.13 0.44 -0.51 4.44 4.55 2ofqB1 PRO 32 HB2 0.02 -0.36 0.21 -0.04 2.28 2.11 2ofqB1 PRO 32 HB3 0.03 0.11 0.14 -0.04 2.02 2.26 2ofqB1 PRO 32 HG2 0.01 0.01 -0.09 -0.04 2.03 1.93 2ofqB1 PRO 32 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 2ofqB1 PRO 32 HD2 0.02 0.10 0.20 -0.04 3.68 3.95 2ofqB1 PRO 32 HD3 0.03 0.19 0.20 -0.04 3.65 4.02 2ofqB1 VAL 33 H 0.02 -0.11 0.20 -0.55 8.24 7.80 2ofqB1 VAL 33 HA 0.00 0.24 0.77 -0.75 4.13 4.39 2ofqB1 VAL 33 HB 0.02 -0.05 0.03 -0.04 2.12 2.08 2ofqB1 VAL 33 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2ofqB1 VAL 33 HG23 0.02 0.02 -0.22 -0.04 0.95 0.72 2ofqB1 ASN 34 H 0.02 -0.03 0.17 -0.55 8.53 8.13 2ofqB1 ASN 34 HA 0.01 0.20 0.56 -0.75 4.76 4.77 2ofqB1 ASN 34 HB2 0.01 -0.03 -0.05 -0.04 2.88 2.77 2ofqB1 ASN 34 HB3 0.01 0.10 -0.03 -0.04 2.79 2.83 2ofqB1 ASN 34 HD21 0.02 -0.13 0.08 -0.04 7.03 6.95 2ofqB1 ASN 34 HD22 0.02 0.06 -0.01 -0.04 7.74 7.77 2ofqB1 LYS 35 H 0.01 -0.11 -0.27 -0.55 8.42 7.50 2ofqB1 LYS 35 HA 0.01 0.02 0.28 -0.75 4.32 3.87 2ofqB1 LYS 35 HB2 0.00 0.13 0.07 -0.04 1.87 2.03 2ofqB1 LYS 35 HB3 0.00 0.01 0.02 -0.04 1.79 1.77 2ofqB1 LYS 35 HG2 0.00 0.07 -0.46 -0.04 1.46 1.04 2ofqB1 LYS 35 HG3 0.00 0.03 -0.13 -0.04 1.46 1.32 2ofqB1 LYS 35 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 2ofqB1 LYS 35 HD3 0.01 -0.08 -0.10 -0.04 1.68 1.46 2ofqB1 LYS 35 HE2 -0.00 0.06 -0.15 -0.04 2.99 2.85 2ofqB1 LYS 35 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 2ofqB1 THR 36 H 0.00 0.41 0.36 -0.55 8.28 8.50 2ofqB1 THR 36 HA 0.01 0.08 0.69 -0.75 4.39 4.41 2ofqB1 THR 36 HB 0.00 -0.00 0.01 -0.04 4.32 4.29 2ofqB1 THR 36 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 2ofqB1 ILE 37 H 0.01 0.22 0.07 -0.55 8.25 8.00 2ofqB1 ILE 37 HA 0.01 0.12 0.40 -0.75 4.18 3.95 2ofqB1 ILE 37 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 2ofqB1 ILE 37 HG12 0.01 0.09 -0.04 -0.04 1.49 1.51 2ofqB1 ILE 37 HG13 0.01 0.01 -0.01 -0.04 1.21 1.18 2ofqB1 ILE 37 HG23 0.01 0.00 -0.20 -0.04 0.93 0.69 2ofqB1 ILE 37 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 2ofqB1 PRO 38 HA 0.00 0.00 0.53 -0.51 4.44 4.46 2ofqB1 PRO 38 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 2ofqB1 PRO 38 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2ofqB1 PRO 38 HG2 0.00 0.03 0.17 -0.04 2.03 2.19 2ofqB1 PRO 38 HG3 0.00 0.04 0.12 -0.04 2.03 2.16 2ofqB1 PRO 38 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 2ofqB1 PRO 38 HD3 0.01 0.29 0.29 -0.04 3.65 4.20 2ofqB1 VAL 39 H 0.00 0.20 0.21 -0.55 8.24 8.11 2ofqB1 VAL 39 HA 0.00 0.17 0.61 -0.75 4.13 4.16 2ofqB1 VAL 39 HB 0.00 0.02 0.00 -0.04 2.12 2.11 2ofqB1 VAL 39 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2ofqB1 VAL 39 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 2ofqB1 ASP 40 H 0.00 -0.06 -0.03 -0.55 8.40 7.76 2ofqB1 ASP 40 HA 0.00 -0.13 0.37 -0.75 4.63 4.12 2ofqB1 ASP 40 HB2 0.00 -0.03 -0.16 -0.04 2.71 2.49 2ofqB1 ASP 40 HB3 0.00 0.28 0.04 -0.04 2.70 2.98 2ofqB1 THR 41 H 0.00 -0.04 0.12 -0.55 8.28 7.81 2ofqB1 THR 41 HA 0.00 0.31 0.86 -0.75 4.39 4.81 2ofqB1 THR 41 HB 0.00 0.01 -0.07 -0.04 4.32 4.22 2ofqB1 THR 41 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 2ofqB1 GLN 42 H 0.00 -0.16 0.02 -0.55 8.47 7.78 2ofqB1 GLN 42 HA 0.00 0.23 0.51 -0.75 4.36 4.35 2ofqB1 GLN 42 HB2 0.00 -0.00 0.03 -0.04 2.15 2.14 2ofqB1 GLN 42 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2ofqB1 GLN 42 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 2ofqB1 GLN 42 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 2ofqB1 GLN 42 HE21 0.00 0.01 0.05 -0.04 6.97 6.99 2ofqB1 GLN 42 HE22 0.00 0.01 0.03 -0.04 7.69 7.69