============================================================================= 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 10 0.840 -29.409 28.524 6.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA11 MET 1 HA -0.01 -0.09 0.14 -0.75 4.52 3.81 1b4iA11 MET 1 HB2 -0.01 0.20 0.02 -0.04 2.15 2.32 1b4iA11 MET 1 HB3 -0.02 0.04 0.06 -0.04 2.03 2.08 1b4iA11 MET 1 HG2 -0.01 -0.10 0.05 -0.04 2.63 2.53 1b4iA11 MET 1 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.53 1b4iA11 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1b4iA11 ILE 2 H -0.01 0.07 0.08 -0.55 8.25 7.83 1b4iA11 ILE 2 HA -0.01 0.17 0.83 -0.75 4.18 4.42 1b4iA11 ILE 2 HB -0.01 -0.03 0.04 -0.04 1.89 1.85 1b4iA11 ILE 2 HG12 -0.01 -0.06 -0.21 -0.04 1.49 1.17 1b4iA11 ILE 2 HG13 -0.01 -0.02 -0.03 -0.04 1.21 1.11 1b4iA11 ILE 2 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.90 1b4iA11 ILE 2 HD13 -0.01 0.05 -0.05 -0.04 0.88 0.83 1b4iA11 SER 3 H -0.01 0.08 0.12 -0.55 8.46 8.10 1b4iA11 SER 3 HA -0.01 0.06 0.38 -0.75 4.49 4.17 1b4iA11 SER 3 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 1b4iA11 SER 3 HB3 -0.01 -0.04 0.15 -0.04 3.93 3.98 1b4iA11 SER 4 H -0.02 0.28 0.21 -0.55 8.46 8.38 1b4iA11 SER 4 HA -0.02 -0.03 0.54 -0.75 4.49 4.23 1b4iA11 SER 4 HB2 -0.03 0.13 -0.18 -0.04 3.95 3.83 1b4iA11 SER 4 HB3 -0.03 -0.07 -0.06 -0.04 3.93 3.73 1b4iA11 VAL 5 H -0.02 0.06 0.08 -0.55 8.24 7.81 1b4iA11 VAL 5 HA -0.02 -0.06 0.40 -0.75 4.13 3.70 1b4iA11 VAL 5 HB -0.06 0.40 0.11 -0.04 2.12 2.53 1b4iA11 VAL 5 HG13 -0.05 -0.06 0.04 -0.04 0.97 0.86 1b4iA11 VAL 5 HG23 -0.05 -0.02 -0.14 -0.04 0.95 0.70 1b4iA11 CYS 6 H -0.01 0.05 0.15 -0.55 8.50 8.14 1b4iA11 CYS 6 HA 0.00 0.10 0.44 -0.75 4.58 4.36 1b4iA11 CYS 6 HB2 0.01 -0.08 0.16 -0.04 2.97 3.02 1b4iA11 CYS 6 HB3 0.01 0.03 0.01 -0.04 2.97 2.99 1b4iA11 VAL 7 H 0.01 -0.06 -0.03 -0.55 8.24 7.61 1b4iA11 VAL 7 HA 0.05 0.12 0.41 -0.75 4.13 3.94 1b4iA11 VAL 7 HB 0.03 -0.01 -0.03 -0.04 2.12 2.07 1b4iA11 VAL 7 HG13 0.24 0.01 -0.02 -0.04 0.97 1.16 1b4iA11 VAL 7 HG23 0.09 0.01 0.01 -0.04 0.95 1.02 1b4iA11 SER 8 H 0.08 0.09 0.04 -0.55 8.46 8.13 1b4iA11 SER 8 HA -0.00 0.28 0.48 -0.75 4.49 4.50 1b4iA11 SER 8 HB2 0.02 0.17 0.16 -0.04 3.95 4.27 1b4iA11 SER 8 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 1b4iA11 SER 9 H -0.11 0.15 -0.99 -0.55 8.46 6.97 1b4iA11 SER 9 HA -0.34 0.01 0.29 -0.75 4.49 3.69 1b4iA11 SER 9 HB2 -0.09 0.05 -0.37 -0.04 3.95 3.50 1b4iA11 SER 9 HB3 -0.09 0.03 0.31 -0.04 3.93 4.14 1b4iA11 TYR 10 H -0.01 0.67 -0.25 -0.55 8.29 8.16 1b4iA11 TYR 10 HA 0.00 -0.09 0.23 -0.75 4.56 3.94 1b4iA11 TYR 10 HB2 0.00 -0.21 0.13 -0.04 3.06 2.94 1b4iA11 TYR 10 HB3 0.00 -0.12 -0.10 -0.04 2.98 2.72 1b4iA11 TYR 10 HD2 0.00 -0.17 -0.54 -0.04 7.15 6.40 1b4iA11 TYR 10 HE2 0.00 -0.06 -0.19 -0.04 6.85 6.56 1b4iA11 ARG 11 H 0.25 -0.05 0.06 -0.55 8.46 8.17 1b4iA11 ARG 11 HA 0.13 0.21 0.78 -0.75 4.34 4.71 1b4iA11 ARG 11 HB2 0.08 -0.03 0.12 -0.04 1.90 2.03 1b4iA11 ARG 11 HB3 0.07 0.01 0.06 -0.04 1.80 1.89 1b4iA11 ARG 11 HG2 0.07 -0.24 -0.22 -0.04 1.67 1.25 1b4iA11 ARG 11 HG3 0.05 0.28 0.15 -0.04 1.67 2.10 1b4iA11 ARG 11 HD2 0.04 -0.02 0.05 -0.04 3.22 3.25 1b4iA11 ARG 11 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.13 1b4iA11 GLY 12 H 0.11 -0.11 0.10 -0.55 8.43 7.98 1b4iA11 GLY 12 HA2 0.11 0.22 0.50 -0.51 4.01 4.34 1b4iA11 GLY 12 HA3 -0.01 0.02 0.35 -0.51 4.01 3.85 1b4iA11 ARG 13 H -0.13 0.21 0.08 -0.55 8.46 8.07 1b4iA11 ARG 13 HA -0.41 0.15 0.55 -0.75 4.34 3.88 1b4iA11 ARG 13 HB2 -0.09 0.01 0.15 -0.04 1.90 1.93 1b4iA11 ARG 13 HB3 -0.11 0.04 0.22 -0.04 1.80 1.91 1b4iA11 ARG 13 HG2 -0.10 -0.05 -0.04 -0.04 1.67 1.43 1b4iA11 ARG 13 HG3 -0.06 0.03 0.04 -0.04 1.67 1.64 1b4iA11 ARG 13 HD2 -0.20 0.02 0.00 -0.04 3.22 3.00 1b4iA11 ARG 13 HD3 -0.06 0.02 -0.05 -0.04 3.22 3.09 1b4iA11 LYS 14 H -0.26 0.15 -0.81 -0.55 8.42 6.95 1b4iA11 LYS 14 HA -0.07 0.17 0.35 -0.75 4.32 4.02 1b4iA11 LYS 14 HB2 -0.05 -0.16 -0.05 -0.04 1.87 1.56 1b4iA11 LYS 14 HB3 -0.03 0.09 -0.03 -0.04 1.79 1.78 1b4iA11 LYS 14 HG2 -0.03 0.11 -0.05 -0.04 1.46 1.45 1b4iA11 LYS 14 HG3 -0.08 -0.17 -0.17 -0.04 1.46 1.01 1b4iA11 LYS 14 HD2 0.02 -0.31 0.04 -0.04 1.69 1.39 1b4iA11 LYS 14 HD3 0.01 -0.01 0.05 -0.04 1.68 1.70 1b4iA11 LYS 14 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1b4iA11 LYS 14 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1b4iA11 GLY 16 H -0.02 0.00 0.07 -0.55 8.43 7.94 1b4iA11 GLY 16 HA2 0.19 -0.12 0.18 -0.51 4.01 3.75 1b4iA11 GLY 16 HA3 0.16 -0.04 0.14 -0.51 4.01 3.76 1b4iA11 ASN 17 H 0.07 0.16 0.09 -0.55 8.53 8.30 1b4iA11 ASN 17 HA 0.03 0.03 0.83 -0.75 4.76 4.89 1b4iA11 ASN 17 HB2 0.03 -0.01 0.22 -0.04 2.88 3.07 1b4iA11 ASN 17 HB3 0.02 0.22 0.07 -0.04 2.79 3.06 1b4iA11 ASN 17 HD21 0.01 0.12 -0.20 -0.04 7.03 6.92 1b4iA11 ASN 17 HD22 0.02 0.32 -0.51 -0.04 7.74 7.52 1b4iA11 LYS 18 H 0.02 0.18 0.22 -0.55 8.42 8.29 1b4iA11 LYS 18 HA 0.02 0.01 0.40 -0.75 4.32 4.00 1b4iA11 LYS 18 HB2 0.01 0.19 0.21 -0.04 1.87 2.24 1b4iA11 LYS 18 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 1b4iA11 LYS 18 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1b4iA11 LYS 18 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.39 1b4iA11 LYS 18 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1b4iA11 LYS 18 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 1b4iA11 LYS 18 HE2 0.01 0.10 0.15 -0.04 2.99 3.21 1b4iA11 LYS 18 HE3 0.00 -0.02 0.11 -0.04 2.99 3.03 1b4iA11 PRO 19 HA 0.01 0.07 0.33 -0.51 4.44 4.34 1b4iA11 PRO 19 HB2 0.00 -0.00 0.03 -0.04 2.28 2.27 1b4iA11 PRO 19 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 1b4iA11 PRO 19 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1b4iA11 PRO 19 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 1b4iA11 PRO 19 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1b4iA11 PRO 19 HD3 0.01 0.08 0.19 -0.04 3.65 3.89 1b4iA11 PRO 20 HA 0.00 0.26 0.71 -0.51 4.44 4.91 1b4iA11 PRO 20 HB2 0.00 0.01 0.07 -0.04 2.28 2.33 1b4iA11 PRO 20 HB3 0.00 0.06 -0.05 -0.04 2.02 1.99 1b4iA11 PRO 20 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1b4iA11 PRO 20 HG3 0.00 0.04 -0.03 -0.04 2.03 2.00 1b4iA11 PRO 20 HD2 0.01 0.07 0.04 -0.04 3.68 3.76 1b4iA11 PRO 20 HD3 0.00 0.14 -0.19 -0.04 3.65 3.56 1b4iA11 LYS 22 H 0.01 0.18 0.04 -0.55 8.42 8.10 1b4iA11 LYS 22 HA 0.01 -0.20 0.43 -0.75 4.32 3.80 1b4iA11 LYS 22 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 1b4iA11 LYS 22 HB3 0.01 0.11 0.17 -0.04 1.79 2.04 1b4iA11 LYS 22 HG2 0.01 -0.18 -0.10 -0.04 1.46 1.16 1b4iA11 LYS 22 HG3 0.01 0.17 -0.50 -0.04 1.46 1.10 1b4iA11 LYS 22 HD2 0.01 -0.02 -0.30 -0.04 1.69 1.33 1b4iA11 LYS 22 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 1b4iA11 LYS 22 HE2 0.01 -0.14 -0.07 -0.04 2.99 2.75 1b4iA11 LYS 22 HE3 0.01 0.17 -0.19 -0.04 2.99 2.94 1b4iA11 THR 23 H 0.01 0.09 0.18 -0.55 8.28 8.01 1b4iA11 THR 23 HA 0.01 0.38 0.83 -0.75 4.39 4.86 1b4iA11 THR 23 HB 0.00 -0.00 -0.09 -0.04 4.32 4.19 1b4iA11 THR 23 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.04 1b4iA11 CYS 24 H 0.02 0.03 -0.04 -0.55 8.50 7.96 1b4iA11 CYS 24 HA 0.01 0.11 0.36 -0.75 4.58 4.31 1b4iA11 CYS 24 HB2 0.05 -0.12 -0.29 -0.04 2.97 2.57 1b4iA11 CYS 24 HB3 0.04 -0.21 -0.13 -0.04 2.97 2.63 1b4iA11 LEU 25 H 0.04 -0.01 -0.24 -0.55 8.37 7.62 1b4iA11 LEU 25 HA 0.05 0.11 0.46 -0.75 4.35 4.22 1b4iA11 LEU 25 HB2 0.03 -0.11 0.05 -0.04 1.64 1.57 1b4iA11 LEU 25 HB3 0.02 0.10 -0.12 -0.04 1.64 1.60 1b4iA11 LEU 25 HG 0.09 -0.18 -0.12 -0.04 1.64 1.39 1b4iA11 LEU 25 HD13 0.05 0.03 0.13 -0.04 0.93 1.11 1b4iA11 LEU 25 HD23 0.01 0.05 -0.09 -0.04 0.89 0.82 1b4iA11 LYS 26 H 0.02 -0.04 -0.25 -0.55 8.42 7.59 1b4iA11 LYS 26 HA 0.01 0.21 0.43 -0.75 4.32 4.22 1b4iA11 LYS 26 HB2 0.01 -0.04 0.11 -0.04 1.87 1.90 1b4iA11 LYS 26 HB3 0.01 0.15 -0.26 -0.04 1.79 1.65 1b4iA11 LYS 26 HG2 0.01 -0.23 -0.27 -0.04 1.46 0.94 1b4iA11 LYS 26 HG3 0.01 -0.10 -0.07 -0.04 1.46 1.25 1b4iA11 LYS 26 HD2 0.01 0.01 -0.26 -0.04 1.69 1.41 1b4iA11 LYS 26 HD3 0.01 0.02 -0.67 -0.04 1.68 1.00 1b4iA11 LYS 26 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1b4iA11 LYS 26 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 1b4iA11 GLU 27 H 0.01 0.12 0.07 -0.55 8.60 8.24 1b4iA11 GLU 27 HA 0.01 0.17 0.58 -0.75 4.29 4.29 1b4iA11 GLU 27 HB2 0.00 -0.04 0.17 -0.04 2.09 2.18 1b4iA11 GLU 27 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1b4iA11 GLU 27 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1b4iA11 GLU 27 HG3 0.01 -0.03 0.00 -0.04 2.34 2.27 1b4iA11 GLU 28 H 0.01 0.13 -0.04 -0.55 8.60 8.15 1b4iA11 GLU 28 HA 0.01 0.14 0.65 -0.75 4.29 4.33 1b4iA11 GLU 28 HB2 0.00 -0.05 0.07 -0.04 2.09 2.08 1b4iA11 GLU 28 HB3 0.01 0.03 0.12 -0.04 1.99 2.10 1b4iA11 GLU 28 HG2 0.01 0.19 0.06 -0.04 2.34 2.56 1b4iA11 GLU 28 HG3 0.00 -0.09 -0.35 -0.04 2.34 1.86 1b4iA11 MET 29 H 0.01 -0.04 -0.10 -0.55 8.47 7.80 1b4iA11 MET 29 HA 0.01 -0.08 0.33 -0.75 4.52 4.02 1b4iA11 MET 29 HB2 0.01 -0.06 -0.52 -0.04 2.15 1.54 1b4iA11 MET 29 HB3 0.00 0.22 0.09 -0.04 2.03 2.31 1b4iA11 MET 29 HG2 -0.00 0.07 0.01 -0.04 2.63 2.67 1b4iA11 MET 29 HG3 -0.00 -0.12 0.14 -0.04 2.56 2.54 1b4iA11 MET 29 HE3 0.01 0.09 0.01 -0.04 2.10 2.17 1b4iA11 ALA 30 H -0.00 0.13 0.04 -0.55 8.40 8.02 1b4iA11 ALA 30 HA 0.00 0.21 0.67 -0.75 4.34 4.46 1b4iA11 ALA 30 HB3 -0.00 0.00 -0.03 -0.04 1.41 1.34