============================================================================= 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 -24.329 33.418 6.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA14 MET 1 HA 0.00 -0.07 0.18 -0.75 4.52 3.88 1b4iA14 MET 1 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 1b4iA14 MET 1 HB3 0.00 -0.00 -0.16 -0.04 2.03 1.82 1b4iA14 MET 1 HG2 0.00 0.01 -0.02 -0.04 2.63 2.58 1b4iA14 MET 1 HG3 0.00 -0.04 0.04 -0.04 2.56 2.53 1b4iA14 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 1b4iA14 ILE 2 H 0.00 0.12 0.08 -0.55 8.25 7.90 1b4iA14 ILE 2 HA 0.00 0.18 0.87 -0.75 4.18 4.47 1b4iA14 ILE 2 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 1b4iA14 ILE 2 HG12 0.00 -0.02 -0.24 -0.04 1.49 1.19 1b4iA14 ILE 2 HG13 0.01 -0.01 -0.04 -0.04 1.21 1.12 1b4iA14 ILE 2 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1b4iA14 ILE 2 HD13 0.00 0.05 -0.06 -0.04 0.88 0.83 1b4iA14 SER 3 H 0.00 0.24 0.00 -0.55 8.46 8.16 1b4iA14 SER 3 HA 0.01 0.02 0.48 -0.75 4.49 4.24 1b4iA14 SER 3 HB2 0.00 0.01 -0.27 -0.04 3.95 3.66 1b4iA14 SER 3 HB3 -0.00 -0.05 -0.03 -0.04 3.93 3.81 1b4iA14 SER 4 H 0.01 0.17 -0.07 -0.55 8.46 8.02 1b4iA14 SER 4 HA -0.00 0.16 0.81 -0.75 4.49 4.70 1b4iA14 SER 4 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 1b4iA14 SER 4 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 1b4iA14 VAL 5 H -0.01 0.15 -0.01 -0.55 8.24 7.82 1b4iA14 VAL 5 HA -0.04 -0.00 0.29 -0.75 4.13 3.63 1b4iA14 VAL 5 HB -0.02 -0.00 0.05 -0.04 2.12 2.10 1b4iA14 VAL 5 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 1b4iA14 VAL 5 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.83 1b4iA14 CYS 6 H -0.05 0.01 -0.07 -0.55 8.50 7.84 1b4iA14 CYS 6 HA 0.02 0.23 0.86 -0.75 4.58 4.93 1b4iA14 CYS 6 HB2 0.01 -0.08 0.09 -0.04 2.97 2.94 1b4iA14 CYS 6 HB3 0.10 -0.02 0.01 -0.04 2.97 3.03 1b4iA14 VAL 7 H -0.09 0.06 0.06 -0.55 8.24 7.73 1b4iA14 VAL 7 HA -0.74 0.01 0.36 -0.75 4.13 3.00 1b4iA14 VAL 7 HB -0.09 0.01 0.02 -0.04 2.12 2.02 1b4iA14 VAL 7 HG13 -0.01 0.01 0.05 -0.04 0.97 0.99 1b4iA14 VAL 7 HG23 0.05 0.03 -0.02 -0.04 0.95 0.97 1b4iA14 SER 8 H -0.39 0.10 0.10 -0.55 8.46 7.72 1b4iA14 SER 8 HA -0.14 0.02 0.28 -0.75 4.49 3.90 1b4iA14 SER 8 HB2 -0.09 -0.06 -0.09 -0.04 3.95 3.67 1b4iA14 SER 8 HB3 -0.12 0.18 -0.16 -0.04 3.93 3.79 1b4iA14 SER 9 H -0.64 -0.11 -0.31 -0.55 8.46 6.85 1b4iA14 SER 9 HA -0.09 0.07 0.52 -0.75 4.49 4.24 1b4iA14 SER 9 HB2 -0.21 0.08 -0.59 -0.04 3.95 3.18 1b4iA14 SER 9 HB3 -0.09 0.01 -0.18 -0.04 3.93 3.63 1b4iA14 TYR 10 H -0.61 0.31 0.11 -0.55 8.29 7.55 1b4iA14 TYR 10 HA 0.00 0.14 0.41 -0.75 4.56 4.36 1b4iA14 TYR 10 HB2 0.00 -0.19 0.21 -0.04 3.06 3.04 1b4iA14 TYR 10 HB3 0.00 0.17 0.18 -0.04 2.98 3.30 1b4iA14 TYR 10 HD2 0.00 0.12 -0.42 -0.04 7.15 6.81 1b4iA14 TYR 10 HE2 0.00 0.12 -0.21 -0.04 6.85 6.72 1b4iA14 ARG 11 H 0.14 0.10 0.15 -0.55 8.46 8.30 1b4iA14 ARG 11 HA 0.09 0.18 0.50 -0.75 4.34 4.36 1b4iA14 ARG 11 HB2 -0.00 -0.08 0.12 -0.04 1.90 1.89 1b4iA14 ARG 11 HB3 0.01 0.05 0.03 -0.04 1.80 1.84 1b4iA14 ARG 11 HG2 0.05 -0.04 0.06 -0.04 1.67 1.71 1b4iA14 ARG 11 HG3 0.02 0.02 0.04 -0.04 1.67 1.70 1b4iA14 ARG 11 HD2 0.05 0.08 -0.03 -0.04 3.22 3.28 1b4iA14 ARG 11 HD3 0.03 0.02 -0.00 -0.04 3.22 3.22 1b4iA14 GLY 12 H -0.22 -0.08 -0.09 -0.55 8.43 7.49 1b4iA14 GLY 12 HA2 -0.05 0.06 0.16 -0.51 4.01 3.66 1b4iA14 GLY 12 HA3 -0.09 0.17 0.50 -0.51 4.01 4.08 1b4iA14 ARG 13 H -2.17 0.11 -0.02 -0.55 8.46 5.82 1b4iA14 ARG 13 HA -0.34 0.20 0.67 -0.75 4.34 4.12 1b4iA14 ARG 13 HB2 -0.93 0.00 0.17 -0.04 1.90 1.10 1b4iA14 ARG 13 HB3 -0.24 0.01 0.20 -0.04 1.80 1.73 1b4iA14 ARG 13 HG2 -0.31 -0.15 -0.07 -0.04 1.67 1.10 1b4iA14 ARG 13 HG3 -0.13 0.08 0.05 -0.04 1.67 1.63 1b4iA14 ARG 13 HD2 -0.14 -0.11 0.04 -0.04 3.22 2.97 1b4iA14 ARG 13 HD3 -0.12 0.04 -0.04 -0.04 3.22 3.06 1b4iA14 LYS 14 H -0.22 0.50 -0.39 -0.55 8.42 7.76 1b4iA14 LYS 14 HA 0.10 0.06 0.11 -0.75 4.32 3.83 1b4iA14 LYS 14 HB2 -0.03 0.02 0.06 -0.04 1.87 1.87 1b4iA14 LYS 14 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 1b4iA14 LYS 14 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1b4iA14 LYS 14 HG3 -0.04 -0.09 -0.09 -0.04 1.46 1.19 1b4iA14 LYS 14 HD2 -0.04 0.05 0.05 -0.04 1.69 1.71 1b4iA14 LYS 14 HD3 -0.08 0.03 0.10 -0.04 1.68 1.69 1b4iA14 LYS 14 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 1b4iA14 LYS 14 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 1b4iA14 GLY 16 H 0.04 0.77 0.17 -0.55 8.43 8.87 1b4iA14 GLY 16 HA2 0.07 -0.09 0.34 -0.51 4.01 3.83 1b4iA14 GLY 16 HA3 0.19 -0.05 0.15 -0.51 4.01 3.80 1b4iA14 ASN 17 H 0.04 0.10 0.14 -0.55 8.53 8.27 1b4iA14 ASN 17 HA 0.03 -0.04 0.65 -0.75 4.76 4.65 1b4iA14 ASN 17 HB2 0.02 0.01 0.22 -0.04 2.88 3.10 1b4iA14 ASN 17 HB3 0.02 0.18 0.10 -0.04 2.79 3.05 1b4iA14 ASN 17 HD21 0.01 0.16 -0.05 -0.04 7.03 7.11 1b4iA14 ASN 17 HD22 0.01 -0.14 -0.25 -0.04 7.74 7.32 1b4iA14 LYS 18 H 0.03 0.15 0.36 -0.55 8.42 8.41 1b4iA14 LYS 18 HA 0.01 -0.01 0.37 -0.75 4.32 3.93 1b4iA14 LYS 18 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.98 1b4iA14 LYS 18 HB3 0.01 -0.04 0.20 -0.04 1.79 1.92 1b4iA14 LYS 18 HG2 0.01 0.24 -0.13 -0.04 1.46 1.54 1b4iA14 LYS 18 HG3 0.00 -0.07 0.04 -0.04 1.46 1.39 1b4iA14 LYS 18 HD2 0.03 -0.03 0.23 -0.04 1.69 1.87 1b4iA14 LYS 18 HD3 0.01 0.07 0.12 -0.04 1.68 1.84 1b4iA14 LYS 18 HE2 -0.00 -0.00 0.05 -0.04 2.99 2.99 1b4iA14 LYS 18 HE3 0.02 -0.05 0.07 -0.04 2.99 2.98 1b4iA14 PRO 19 HA 0.00 0.07 0.33 -0.51 4.44 4.32 1b4iA14 PRO 19 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 1b4iA14 PRO 19 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1b4iA14 PRO 19 HG2 -0.01 0.03 0.05 -0.04 2.03 2.07 1b4iA14 PRO 19 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 1b4iA14 PRO 19 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 1b4iA14 PRO 19 HD3 -0.01 0.06 0.18 -0.04 3.65 3.85 1b4iA14 PRO 20 HA 0.00 0.27 0.74 -0.51 4.44 4.94 1b4iA14 PRO 20 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1b4iA14 PRO 20 HB3 0.00 0.07 -0.05 -0.04 2.02 1.99 1b4iA14 PRO 20 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 1b4iA14 PRO 20 HG3 -0.00 0.05 -0.03 -0.04 2.03 2.01 1b4iA14 PRO 20 HD2 -0.00 0.05 -0.01 -0.04 3.68 3.68 1b4iA14 PRO 20 HD3 -0.00 0.16 -0.22 -0.04 3.65 3.55 1b4iA14 LYS 22 H 0.01 0.20 -0.01 -0.55 8.42 8.07 1b4iA14 LYS 22 HA 0.01 -0.13 0.40 -0.75 4.32 3.85 1b4iA14 LYS 22 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 1b4iA14 LYS 22 HB3 0.01 -0.07 0.11 -0.04 1.79 1.80 1b4iA14 LYS 22 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.28 1b4iA14 LYS 22 HG3 0.01 0.23 -0.57 -0.04 1.46 1.09 1b4iA14 LYS 22 HD2 0.01 0.01 -0.39 -0.04 1.69 1.27 1b4iA14 LYS 22 HD3 0.01 -0.11 -0.05 -0.04 1.68 1.48 1b4iA14 LYS 22 HE2 0.01 -0.10 -0.05 -0.04 2.99 2.81 1b4iA14 LYS 22 HE3 0.01 0.08 -0.13 -0.04 2.99 2.90 1b4iA14 THR 23 H 0.01 0.11 0.19 -0.55 8.28 8.04 1b4iA14 THR 23 HA 0.01 0.23 0.83 -0.75 4.39 4.70 1b4iA14 THR 23 HB 0.01 0.04 -0.18 -0.04 4.32 4.15 1b4iA14 THR 23 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 1b4iA14 CYS 24 H 0.02 0.04 0.12 -0.55 8.50 8.13 1b4iA14 CYS 24 HA 0.01 0.15 0.49 -0.75 4.58 4.48 1b4iA14 CYS 24 HB2 0.03 -0.06 -0.00 -0.04 2.97 2.89 1b4iA14 CYS 24 HB3 0.01 -0.07 -0.07 -0.04 2.97 2.80 1b4iA14 LEU 25 H 0.01 0.15 -0.11 -0.55 8.37 7.88 1b4iA14 LEU 25 HA 0.00 -0.14 0.30 -0.75 4.35 3.76 1b4iA14 LEU 25 HB2 0.01 -0.06 0.08 -0.04 1.64 1.63 1b4iA14 LEU 25 HB3 0.01 0.16 -0.13 -0.04 1.64 1.63 1b4iA14 LEU 25 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1b4iA14 LEU 25 HD13 0.02 0.02 0.05 -0.04 0.93 0.98 1b4iA14 LEU 25 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1b4iA14 LYS 26 H 0.01 -0.03 -0.71 -0.55 8.42 7.13 1b4iA14 LYS 26 HA 0.00 0.04 0.24 -0.75 4.32 3.85 1b4iA14 LYS 26 HB2 0.00 -0.08 -0.13 -0.04 1.87 1.63 1b4iA14 LYS 26 HB3 0.00 0.07 -0.06 -0.04 1.79 1.77 1b4iA14 LYS 26 HG2 0.00 0.01 0.02 -0.04 1.46 1.46 1b4iA14 LYS 26 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 1b4iA14 LYS 26 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1b4iA14 LYS 26 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 1b4iA14 LYS 26 HE2 0.00 -0.01 0.04 -0.04 2.99 2.97 1b4iA14 LYS 26 HE3 0.00 0.04 0.13 -0.04 2.99 3.12 1b4iA14 GLU 27 H 0.00 0.24 -0.19 -0.55 8.60 8.10 1b4iA14 GLU 27 HA -0.00 0.14 0.67 -0.75 4.29 4.35 1b4iA14 GLU 27 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 1b4iA14 GLU 27 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 1b4iA14 GLU 27 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.28 1b4iA14 GLU 27 HG3 -0.00 0.05 -0.04 -0.04 2.34 2.31 1b4iA14 GLU 28 H -0.00 0.48 0.00 -0.55 8.60 8.53 1b4iA14 GLU 28 HA -0.01 0.09 0.44 -0.75 4.29 4.05 1b4iA14 GLU 28 HB2 -0.01 0.02 -0.11 -0.04 2.09 1.94 1b4iA14 GLU 28 HB3 -0.02 -0.17 -0.07 -0.04 1.99 1.69 1b4iA14 GLU 28 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.32 1b4iA14 GLU 28 HG3 -0.01 0.06 -0.00 -0.04 2.34 2.35 1b4iA14 MET 29 H -0.01 0.02 0.08 -0.55 8.47 8.01 1b4iA14 MET 29 HA -0.00 -0.07 0.28 -0.75 4.52 3.97 1b4iA14 MET 29 HB2 -0.00 0.12 -0.54 -0.04 2.15 1.69 1b4iA14 MET 29 HB3 -0.01 0.08 0.09 -0.04 2.03 2.16 1b4iA14 MET 29 HG2 -0.00 -0.05 0.08 -0.04 2.63 2.62 1b4iA14 MET 29 HG3 -0.00 -0.07 0.02 -0.04 2.56 2.46 1b4iA14 MET 29 HE3 -0.00 0.03 -0.04 -0.04 2.10 2.05 1b4iA14 ALA 30 H -0.02 -0.11 -0.39 -0.55 8.40 7.33 1b4iA14 ALA 30 HA -0.02 0.24 0.57 -0.75 4.34 4.38 1b4iA14 ALA 30 HB3 -0.03 0.05 -0.14 -0.04 1.41 1.26