============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 3 0.840 4.883 10.194 0.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bbpA2 GLY 1 HA2 0.21 -0.07 0.23 -0.51 4.01 3.88 2bbpA2 GLY 1 HA3 0.17 -0.04 0.23 -0.51 4.01 3.87 2bbpA2 ALA 2 H -0.02 0.37 0.31 -0.55 8.40 8.51 2bbpA2 ALA 2 HA -0.50 0.19 0.91 -0.75 4.34 4.19 2bbpA2 ALA 2 HB3 -0.13 0.01 0.05 -0.04 1.41 1.30 2bbpA2 TYR 3 H 0.08 0.18 0.14 -0.55 8.29 8.14 2bbpA2 TYR 3 HA 0.00 -0.05 0.09 -0.75 4.56 3.85 2bbpA2 TYR 3 HB2 0.00 -0.08 -0.02 -0.04 3.06 2.92 2bbpA2 TYR 3 HB3 0.00 0.05 0.03 -0.04 2.98 3.03 2bbpA2 TYR 3 HD2 0.00 -0.04 -0.10 -0.04 7.15 6.96 2bbpA2 TYR 3 HE2 0.00 0.02 -0.10 -0.04 6.85 6.73 2bbpA2 THR 4 H 0.01 0.02 -0.22 -0.55 8.28 7.54 2bbpA2 THR 4 HA -0.00 0.24 0.95 -0.75 4.39 4.82 2bbpA2 THR 4 HB -0.02 -0.09 0.14 -0.04 4.32 4.31 2bbpA2 THR 4 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.19 2bbpA2 GLY 5 H 0.07 0.24 -0.26 -0.55 8.43 7.93 2bbpA2 GLY 5 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 2bbpA2 GLY 5 HA3 0.02 0.17 0.90 -0.51 4.01 4.59 2bbpA2 LEU 6 H 0.04 0.19 -0.05 -0.55 8.37 8.00 2bbpA2 LEU 6 HA 0.02 0.12 0.67 -0.75 4.35 4.40 2bbpA2 LEU 6 HB2 0.06 -0.04 -0.25 -0.04 1.64 1.36 2bbpA2 LEU 6 HB3 0.02 0.07 0.10 -0.04 1.64 1.79 2bbpA2 LEU 6 HG 0.02 -0.05 -0.05 -0.04 1.64 1.52 2bbpA2 LEU 6 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 2bbpA2 LEU 6 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.64 2bbpA2 PRO 7 HA 0.01 0.15 0.52 -0.51 4.44 4.61 2bbpA2 PRO 7 HB2 0.01 0.07 -0.01 -0.04 2.28 2.31 2bbpA2 PRO 7 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2bbpA2 PRO 7 HG2 0.01 0.09 0.01 -0.04 2.03 2.09 2bbpA2 PRO 7 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2bbpA2 PRO 7 HD2 0.01 0.14 -0.13 -0.04 3.68 3.67 2bbpA2 PRO 7 HD3 0.02 -0.06 -0.37 -0.04 3.65 3.20 2bbpA2 ASN 8 H 0.01 -0.03 -0.26 -0.55 8.53 7.70 2bbpA2 ASN 8 HA 0.00 0.14 0.44 -0.75 4.76 4.59 2bbpA2 ASN 8 HB2 0.00 0.13 -0.17 -0.04 2.88 2.80 2bbpA2 ASN 8 HB3 0.00 -0.03 -0.06 -0.04 2.79 2.67 2bbpA2 ASN 8 HD21 0.00 0.08 0.11 -0.04 7.03 7.17 2bbpA2 ASN 8 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 2bbpA2 LYS 9 H 0.01 0.23 0.07 -0.55 8.42 8.17 2bbpA2 LYS 9 HA 0.01 0.04 0.43 -0.75 4.32 4.04 2bbpA2 LYS 9 HB2 0.01 0.01 0.03 -0.04 1.87 1.87 2bbpA2 LYS 9 HB3 0.00 0.21 0.00 -0.04 1.79 1.96 2bbpA2 LYS 9 HG2 0.00 0.02 -0.19 -0.04 1.46 1.26 2bbpA2 LYS 9 HG3 0.01 -0.14 -0.16 -0.04 1.46 1.13 2bbpA2 LYS 9 HD2 0.01 0.19 -0.42 -0.04 1.69 1.43 2bbpA2 LYS 9 HD3 0.00 -0.01 -0.11 -0.04 1.68 1.52 2bbpA2 LYS 9 HE2 0.00 -0.04 -0.07 -0.04 2.99 2.85 2bbpA2 LYS 9 HE3 0.00 -0.05 -0.08 -0.04 2.99 2.83 2bbpA2 LYS 10 H 0.01 0.08 0.08 -0.55 8.42 8.04 2bbpA2 LYS 10 HA 0.02 -0.00 0.33 -0.75 4.32 3.91 2bbpA2 LYS 10 HB2 0.01 0.26 -0.25 -0.04 1.87 1.85 2bbpA2 LYS 10 HB3 0.02 -0.34 0.04 -0.04 1.79 1.47 2bbpA2 LYS 10 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 2bbpA2 LYS 10 HG3 0.01 0.18 0.01 -0.04 1.46 1.62 2bbpA2 LYS 10 HD2 0.01 -0.00 0.08 -0.04 1.69 1.73 2bbpA2 LYS 10 HD3 0.01 -0.08 0.07 -0.04 1.68 1.63 2bbpA2 LYS 10 HE2 0.01 -0.01 0.00 -0.04 2.99 2.94 2bbpA2 LYS 10 HE3 0.01 0.07 0.03 -0.04 2.99 3.06 2bbpA2 PRO 11 HA 0.01 0.16 0.65 -0.51 4.44 4.75 2bbpA2 PRO 11 HB2 0.01 0.02 0.12 -0.04 2.28 2.38 2bbpA2 PRO 11 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 2bbpA2 PRO 11 HG2 0.01 -0.04 0.19 -0.04 2.03 2.15 2bbpA2 PRO 11 HG3 0.01 -0.04 -0.01 -0.04 2.03 1.95 2bbpA2 PRO 11 HD2 0.02 -0.06 0.20 -0.04 3.68 3.79 2bbpA2 PRO 11 HD3 0.02 0.08 -0.12 -0.04 3.65 3.59 2bbpA2 ASN 12 H 0.01 -0.00 0.19 -0.55 8.53 8.18 2bbpA2 ASN 12 HA 0.00 0.26 0.91 -0.75 4.76 5.18 2bbpA2 ASN 12 HB2 0.00 0.02 0.07 -0.04 2.88 2.93 2bbpA2 ASN 12 HB3 0.00 -0.02 0.05 -0.04 2.79 2.78 2bbpA2 ASN 12 HD21 0.00 0.01 -0.22 -0.04 7.03 6.78 2bbpA2 ASN 12 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.64 2bbpA2 VAL 13 H 0.01 -0.10 0.07 -0.55 8.24 7.67 2bbpA2 VAL 13 HA 0.00 0.18 0.40 -0.75 4.13 3.95 2bbpA2 VAL 13 HB 0.01 -0.08 0.09 -0.04 2.12 2.09 2bbpA2 VAL 13 HG13 0.01 0.01 0.05 -0.04 0.97 0.99 2bbpA2 VAL 13 HG23 0.02 -0.04 -0.18 -0.04 0.95 0.71 2bbpA2 PRO 14 HA 0.01 0.25 0.54 -0.51 4.44 4.73 2bbpA2 PRO 14 HB2 0.01 -0.02 0.04 -0.04 2.28 2.26 2bbpA2 PRO 14 HB3 0.00 0.13 0.10 -0.04 2.02 2.22 2bbpA2 PRO 14 HG2 0.01 -0.32 0.12 -0.04 2.03 1.80 2bbpA2 PRO 14 HG3 0.00 0.29 0.13 -0.04 2.03 2.41 2bbpA2 PRO 14 HD2 0.01 -0.15 0.17 -0.04 3.68 3.66 2bbpA2 PRO 14 HD3 0.00 0.28 0.22 -0.04 3.65 4.11 2bbpA2 THR 15 H 0.01 -0.02 -0.04 -0.55 8.28 7.69 2bbpA2 THR 15 HA 0.01 0.23 0.61 -0.75 4.39 4.48 2bbpA2 THR 15 HB 0.01 -0.20 0.12 -0.04 4.32 4.21 2bbpA2 THR 15 HG23 0.01 0.03 -0.02 -0.04 1.22 1.21 2bbpA2 ILE 16 H 0.02 0.24 -0.04 -0.55 8.25 7.92 2bbpA2 ILE 16 HA 0.05 0.08 0.25 -0.75 4.18 3.81 2bbpA2 ILE 16 HB 0.04 0.13 -0.09 -0.04 1.89 1.94 2bbpA2 ILE 16 HG12 0.02 -0.11 -0.18 -0.04 1.49 1.18 2bbpA2 ILE 16 HG13 0.02 0.09 -0.07 -0.04 1.21 1.20 2bbpA2 ILE 16 HG23 0.08 0.01 0.05 -0.04 0.93 1.03 2bbpA2 ILE 16 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 2bbpA2 ARG 17 H 0.02 -0.06 -0.49 -0.55 8.46 7.38 2bbpA2 ARG 17 HA 0.01 0.01 0.18 -0.75 4.34 3.78 2bbpA2 ARG 17 HB2 0.02 -0.26 -0.28 -0.04 1.90 1.33 2bbpA2 ARG 17 HB3 -0.02 0.02 0.11 -0.04 1.80 1.86 2bbpA2 ARG 17 HG2 -0.01 0.05 0.03 -0.04 1.67 1.71 2bbpA2 ARG 17 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 2bbpA2 ARG 17 HD2 -0.06 0.02 -0.07 -0.04 3.22 3.06 2bbpA2 ARG 17 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.13 2bbpA2 THR 18 H 0.02 -0.20 -0.07 -0.55 8.28 7.48 2bbpA2 THR 18 HA 0.02 0.20 0.72 -0.75 4.39 4.58 2bbpA2 THR 18 HB 0.06 0.13 -0.22 -0.04 4.32 4.24 2bbpA2 THR 18 HG23 0.03 0.05 -0.07 -0.04 1.22 1.18 2bbpA2 ALA 19 H 0.01 -0.04 0.14 -0.55 8.40 7.97 2bbpA2 ALA 19 HA 0.01 0.19 0.56 -0.75 4.34 4.34 2bbpA2 ALA 19 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2bbpA2 LYS 20 H 0.00 -0.04 -0.06 -0.55 8.42 7.77 2bbpA2 LYS 20 HA 0.00 0.23 0.89 -0.75 4.32 4.68 2bbpA2 LYS 20 HB2 0.00 -0.08 0.11 -0.04 1.87 1.86 2bbpA2 LYS 20 HB3 -0.00 0.18 0.06 -0.04 1.79 1.99 2bbpA2 LYS 20 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 2bbpA2 LYS 20 HG3 0.00 -0.03 -0.36 -0.04 1.46 1.03 2bbpA2 LYS 20 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.57 2bbpA2 LYS 20 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 2bbpA2 LYS 20 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2bbpA2 LYS 20 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 2bbpA2 VAL 21 H -0.00 0.29 -0.27 -0.55 8.24 7.71 2bbpA2 VAL 21 HA -0.01 -0.01 0.28 -0.75 4.13 3.64 2bbpA2 VAL 21 HB -0.01 -0.00 -0.01 -0.04 2.12 2.06 2bbpA2 VAL 21 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.77 2bbpA2 VAL 21 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.70 2bbpA2 GLN 22 H -0.01 0.02 -0.27 -0.55 8.47 7.67 2bbpA2 GLN 22 HA -0.01 0.15 0.22 -0.75 4.36 3.96 2bbpA2 GLN 22 HB2 -0.01 0.01 0.01 -0.04 2.15 2.12 2bbpA2 GLN 22 HB3 -0.00 0.00 -0.00 -0.04 2.02 1.98 2bbpA2 GLN 22 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 2bbpA2 GLN 22 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 2bbpA2 GLN 22 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 2bbpA2 GLN 22 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64