============================================================================= 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 -30.039 25.568 7.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA7 MET 1 HA -0.00 -0.03 0.12 -0.75 4.52 3.85 1b4iA7 MET 1 HB2 -0.00 -0.00 -0.02 -0.04 2.15 2.08 1b4iA7 MET 1 HB3 0.00 0.08 -0.07 -0.04 2.03 2.00 1b4iA7 MET 1 HG2 0.00 0.03 0.01 -0.04 2.63 2.63 1b4iA7 MET 1 HG3 0.00 -0.05 0.06 -0.04 2.56 2.53 1b4iA7 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 1b4iA7 ILE 2 H 0.00 0.08 0.04 -0.55 8.25 7.82 1b4iA7 ILE 2 HA -0.00 0.00 0.46 -0.75 4.18 3.89 1b4iA7 ILE 2 HB 0.00 -0.01 0.16 -0.04 1.89 2.00 1b4iA7 ILE 2 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 1b4iA7 ILE 2 HG13 0.00 0.01 0.03 -0.04 1.21 1.21 1b4iA7 ILE 2 HG23 0.00 0.00 -0.11 -0.04 0.93 0.79 1b4iA7 ILE 2 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1b4iA7 SER 3 H -0.00 0.11 0.19 -0.55 8.46 8.21 1b4iA7 SER 3 HA -0.01 -0.03 0.29 -0.75 4.49 4.00 1b4iA7 SER 3 HB2 0.00 -0.07 -0.55 -0.04 3.95 3.30 1b4iA7 SER 3 HB3 0.00 0.07 0.26 -0.04 3.93 4.21 1b4iA7 SER 4 H -0.01 0.21 -0.21 -0.55 8.46 7.90 1b4iA7 SER 4 HA -0.02 0.10 0.31 -0.75 4.49 4.13 1b4iA7 SER 4 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 1b4iA7 SER 4 HB3 -0.02 -0.09 0.16 -0.04 3.93 3.93 1b4iA7 VAL 5 H -0.04 0.73 0.04 -0.55 8.24 8.41 1b4iA7 VAL 5 HA -0.06 0.09 0.73 -0.75 4.13 4.13 1b4iA7 VAL 5 HB -0.08 -0.05 -0.21 -0.04 2.12 1.74 1b4iA7 VAL 5 HG13 -0.05 -0.04 0.03 -0.04 0.97 0.86 1b4iA7 VAL 5 HG23 -0.03 0.06 -0.54 -0.04 0.95 0.40 1b4iA7 CYS 6 H -0.12 -0.05 0.08 -0.55 8.50 7.87 1b4iA7 CYS 6 HA -0.25 0.10 0.36 -0.75 4.58 4.03 1b4iA7 CYS 6 HB2 -0.15 -0.20 0.12 -0.04 2.97 2.70 1b4iA7 CYS 6 HB3 -0.20 0.03 -0.01 -0.04 2.97 2.75 1b4iA7 VAL 7 H -0.22 0.55 -0.21 -0.55 8.24 7.81 1b4iA7 VAL 7 HA -0.54 0.11 0.50 -0.75 4.13 3.44 1b4iA7 VAL 7 HB -0.09 0.03 0.15 -0.04 2.12 2.17 1b4iA7 VAL 7 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 1b4iA7 VAL 7 HG23 -0.07 -0.00 -0.08 -0.04 0.95 0.75 1b4iA7 SER 8 H -0.06 0.14 0.03 -0.55 8.46 8.02 1b4iA7 SER 8 HA -0.00 0.01 0.27 -0.75 4.49 4.01 1b4iA7 SER 8 HB2 -0.04 -0.09 -0.14 -0.04 3.95 3.63 1b4iA7 SER 8 HB3 -0.03 0.27 -0.29 -0.04 3.93 3.84 1b4iA7 SER 9 H 0.08 -0.04 -0.53 -0.55 8.46 7.42 1b4iA7 SER 9 HA 0.12 -0.01 0.23 -0.75 4.49 4.07 1b4iA7 SER 9 HB2 0.04 -0.12 -0.34 -0.04 3.95 3.49 1b4iA7 SER 9 HB3 0.05 0.20 0.12 -0.04 3.93 4.27 1b4iA7 TYR 10 H 0.41 0.57 -0.36 -0.55 8.29 8.36 1b4iA7 TYR 10 HA 0.00 0.06 0.36 -0.75 4.56 4.22 1b4iA7 TYR 10 HB2 0.00 -0.14 0.16 -0.04 3.06 3.04 1b4iA7 TYR 10 HB3 0.00 0.29 0.11 -0.04 2.98 3.34 1b4iA7 TYR 10 HD2 0.00 -0.11 0.01 -0.04 7.15 7.01 1b4iA7 TYR 10 HE2 0.00 -0.06 -0.13 -0.04 6.85 6.62 1b4iA7 ARG 11 H -0.03 0.16 0.17 -0.55 8.46 8.21 1b4iA7 ARG 11 HA -0.13 0.11 0.40 -0.75 4.34 3.97 1b4iA7 ARG 11 HB2 -0.10 -0.02 0.14 -0.04 1.90 1.87 1b4iA7 ARG 11 HB3 -0.10 0.01 0.07 -0.04 1.80 1.74 1b4iA7 ARG 11 HG2 -0.03 0.02 0.11 -0.04 1.67 1.73 1b4iA7 ARG 11 HG3 -0.02 0.01 0.08 -0.04 1.67 1.70 1b4iA7 ARG 11 HD2 -0.05 -0.01 0.07 -0.04 3.22 3.19 1b4iA7 ARG 11 HD3 -0.03 0.03 0.04 -0.04 3.22 3.22 1b4iA7 GLY 12 H -1.20 0.09 -0.42 -0.55 8.43 6.35 1b4iA7 GLY 12 HA2 -0.35 0.12 0.56 -0.51 4.01 3.82 1b4iA7 GLY 12 HA3 -0.74 0.04 0.32 -0.51 4.01 3.11 1b4iA7 ARG 13 H -0.45 0.39 -0.84 -0.55 8.46 7.01 1b4iA7 ARG 13 HA 0.13 -0.01 0.31 -0.75 4.34 4.02 1b4iA7 ARG 13 HB2 -0.08 0.16 -0.02 -0.04 1.90 1.92 1b4iA7 ARG 13 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 1b4iA7 ARG 13 HG2 0.33 -0.10 -0.09 -0.04 1.67 1.77 1b4iA7 ARG 13 HG3 0.14 0.15 -0.27 -0.04 1.67 1.65 1b4iA7 ARG 13 HD2 0.07 0.02 -0.00 -0.04 3.22 3.27 1b4iA7 ARG 13 HD3 0.11 -0.16 -0.02 -0.04 3.22 3.12 1b4iA7 LYS 14 H -0.13 0.05 -0.90 -0.55 8.42 6.88 1b4iA7 LYS 14 HA -0.03 0.07 0.23 -0.75 4.32 3.83 1b4iA7 LYS 14 HB2 -0.04 0.02 0.04 -0.04 1.87 1.86 1b4iA7 LYS 14 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.77 1b4iA7 LYS 14 HG2 -0.12 -0.01 0.04 -0.04 1.46 1.33 1b4iA7 LYS 14 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.37 1b4iA7 LYS 14 HD2 -0.05 0.00 -0.09 -0.04 1.69 1.52 1b4iA7 LYS 14 HD3 -0.11 -0.02 -0.09 -0.04 1.68 1.43 1b4iA7 LYS 14 HE2 -0.05 -0.05 0.01 -0.04 2.99 2.87 1b4iA7 LYS 14 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.87 1b4iA7 GLY 16 H 0.10 0.10 -0.13 -0.55 8.43 7.94 1b4iA7 GLY 16 HA2 0.11 -0.12 0.14 -0.51 4.01 3.63 1b4iA7 GLY 16 HA3 0.08 0.04 0.04 -0.51 4.01 3.66 1b4iA7 ASN 17 H 0.02 0.07 0.01 -0.55 8.53 8.08 1b4iA7 ASN 17 HA 0.02 -0.07 0.56 -0.75 4.76 4.51 1b4iA7 ASN 17 HB2 -0.00 -0.16 0.18 -0.04 2.88 2.85 1b4iA7 ASN 17 HB3 0.00 0.23 0.10 -0.04 2.79 3.08 1b4iA7 ASN 17 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 1b4iA7 ASN 17 HD22 0.00 0.42 -0.19 -0.04 7.74 7.93 1b4iA7 LYS 18 H 0.01 0.12 0.30 -0.55 8.42 8.30 1b4iA7 LYS 18 HA 0.01 0.06 0.43 -0.75 4.32 4.07 1b4iA7 LYS 18 HB2 0.01 0.04 0.20 -0.04 1.87 2.08 1b4iA7 LYS 18 HB3 0.01 -0.00 0.16 -0.04 1.79 1.91 1b4iA7 LYS 18 HG2 0.02 -0.02 -0.08 -0.04 1.46 1.33 1b4iA7 LYS 18 HG3 0.01 0.02 0.09 -0.04 1.46 1.54 1b4iA7 LYS 18 HD2 0.01 0.01 0.07 -0.04 1.69 1.74 1b4iA7 LYS 18 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1b4iA7 LYS 18 HE2 0.01 0.01 0.06 -0.04 2.99 3.02 1b4iA7 LYS 18 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1b4iA7 PRO 19 HA 0.00 0.08 0.34 -0.51 4.44 4.35 1b4iA7 PRO 19 HB2 0.00 -0.01 0.02 -0.04 2.28 2.26 1b4iA7 PRO 19 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1b4iA7 PRO 19 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1b4iA7 PRO 19 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1b4iA7 PRO 19 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 1b4iA7 PRO 19 HD3 0.00 0.10 0.18 -0.04 3.65 3.89 1b4iA7 PRO 20 HA 0.00 0.26 0.73 -0.51 4.44 4.92 1b4iA7 PRO 20 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1b4iA7 PRO 20 HB3 0.00 0.05 -0.04 -0.04 2.02 1.99 1b4iA7 PRO 20 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1b4iA7 PRO 20 HG3 0.00 0.04 -0.01 -0.04 2.03 2.03 1b4iA7 PRO 20 HD2 0.00 0.06 0.03 -0.04 3.68 3.73 1b4iA7 PRO 20 HD3 0.00 0.13 -0.15 -0.04 3.65 3.59 1b4iA7 LYS 22 H 0.00 0.17 -0.03 -0.55 8.42 8.01 1b4iA7 LYS 22 HA 0.01 -0.07 0.22 -0.75 4.32 3.72 1b4iA7 LYS 22 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 1b4iA7 LYS 22 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 1b4iA7 LYS 22 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.32 1b4iA7 LYS 22 HG3 0.00 0.22 -0.28 -0.04 1.46 1.35 1b4iA7 LYS 22 HD2 0.00 0.03 -0.47 -0.04 1.69 1.21 1b4iA7 LYS 22 HD3 0.00 -0.11 -0.03 -0.04 1.68 1.50 1b4iA7 LYS 22 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.86 1b4iA7 LYS 22 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1b4iA7 THR 23 H 0.01 0.07 0.17 -0.55 8.28 7.98 1b4iA7 THR 23 HA 0.01 0.21 0.74 -0.75 4.39 4.59 1b4iA7 THR 23 HB 0.01 -0.02 -0.00 -0.04 4.32 4.27 1b4iA7 THR 23 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1b4iA7 CYS 24 H 0.02 -0.02 0.07 -0.55 8.50 8.02 1b4iA7 CYS 24 HA 0.02 0.07 0.28 -0.75 4.58 4.20 1b4iA7 CYS 24 HB2 0.03 -0.12 -0.27 -0.04 2.97 2.57 1b4iA7 CYS 24 HB3 0.04 -0.02 -0.18 -0.04 2.97 2.76 1b4iA7 LEU 25 H 0.03 -0.03 -0.35 -0.55 8.37 7.47 1b4iA7 LEU 25 HA 0.07 0.16 0.52 -0.75 4.35 4.35 1b4iA7 LEU 25 HB2 0.02 -0.05 0.14 -0.04 1.64 1.70 1b4iA7 LEU 25 HB3 -0.00 -0.14 0.14 -0.04 1.64 1.59 1b4iA7 LEU 25 HG 0.11 0.04 -0.05 -0.04 1.64 1.70 1b4iA7 LEU 25 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.72 1b4iA7 LEU 25 HD23 -0.03 0.05 -0.05 -0.04 0.89 0.82 1b4iA7 LYS 26 H 0.00 0.03 0.05 -0.55 8.42 7.95 1b4iA7 LYS 26 HA 0.01 0.27 0.41 -0.75 4.32 4.25 1b4iA7 LYS 26 HB2 -0.00 -0.12 -0.20 -0.04 1.87 1.51 1b4iA7 LYS 26 HB3 0.00 -0.18 0.17 -0.04 1.79 1.74 1b4iA7 LYS 26 HG2 0.01 0.33 0.33 -0.04 1.46 2.10 1b4iA7 LYS 26 HG3 0.02 -0.01 -0.10 -0.04 1.46 1.33 1b4iA7 LYS 26 HD2 0.01 -0.03 0.10 -0.04 1.69 1.72 1b4iA7 LYS 26 HD3 0.01 0.05 0.05 -0.04 1.68 1.75 1b4iA7 LYS 26 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1b4iA7 LYS 26 HE3 0.00 -0.06 0.00 -0.04 2.99 2.89 1b4iA7 GLU 27 H -0.00 0.18 0.13 -0.55 8.60 8.37 1b4iA7 GLU 27 HA -0.00 0.18 0.40 -0.75 4.29 4.11 1b4iA7 GLU 27 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 1b4iA7 GLU 27 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 1b4iA7 GLU 27 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 1b4iA7 GLU 27 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1b4iA7 GLU 28 H -0.01 -0.06 -0.40 -0.55 8.60 7.58 1b4iA7 GLU 28 HA -0.02 0.14 0.39 -0.75 4.29 4.05 1b4iA7 GLU 28 HB2 -0.03 -0.12 0.08 -0.04 2.09 1.99 1b4iA7 GLU 28 HB3 -0.03 -0.08 0.01 -0.04 1.99 1.85 1b4iA7 GLU 28 HG2 -0.02 0.05 0.00 -0.04 2.34 2.33 1b4iA7 GLU 28 HG3 -0.02 0.08 -0.02 -0.04 2.34 2.35 1b4iA7 MET 29 H -0.02 -0.03 -0.10 -0.55 8.47 7.77 1b4iA7 MET 29 HA -0.01 -0.09 0.29 -0.75 4.52 3.95 1b4iA7 MET 29 HB2 -0.01 0.05 -0.40 -0.04 2.15 1.75 1b4iA7 MET 29 HB3 -0.01 0.23 0.14 -0.04 2.03 2.35 1b4iA7 MET 29 HG2 -0.01 0.06 0.13 -0.04 2.63 2.77 1b4iA7 MET 29 HG3 -0.00 -0.05 -0.05 -0.04 2.56 2.41 1b4iA7 MET 29 HE3 -0.00 0.05 -0.17 -0.04 2.10 1.95 1b4iA7 ALA 30 H -0.05 -0.11 -0.37 -0.55 8.40 7.33 1b4iA7 ALA 30 HA -0.04 0.20 0.41 -0.75 4.34 4.15 1b4iA7 ALA 30 HB3 -0.03 0.08 -0.13 -0.04 1.41 1.29