============================================================================= 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 -24.427 28.140 7.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA19 MET 1 HA 0.00 -0.07 0.20 -0.75 4.52 3.90 1b4iA19 MET 1 HB2 0.00 0.00 0.04 -0.04 2.15 2.15 1b4iA19 MET 1 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.95 1b4iA19 MET 1 HG2 0.00 -0.03 0.00 -0.04 2.63 2.57 1b4iA19 MET 1 HG3 0.00 0.01 -0.04 -0.04 2.56 2.49 1b4iA19 MET 1 HE3 0.00 -0.01 -0.13 -0.04 2.10 1.93 1b4iA19 ILE 2 H 0.00 0.14 0.08 -0.55 8.25 7.92 1b4iA19 ILE 2 HA 0.01 0.17 0.92 -0.75 4.18 4.52 1b4iA19 ILE 2 HB 0.00 -0.03 0.13 -0.04 1.89 1.95 1b4iA19 ILE 2 HG12 0.00 -0.01 -0.32 -0.04 1.49 1.13 1b4iA19 ILE 2 HG13 0.00 -0.01 -0.05 -0.04 1.21 1.11 1b4iA19 ILE 2 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.74 1b4iA19 ILE 2 HD13 0.01 0.06 -0.03 -0.04 0.88 0.87 1b4iA19 SER 3 H 0.01 0.21 0.13 -0.55 8.46 8.26 1b4iA19 SER 3 HA 0.00 0.18 0.87 -0.75 4.49 4.79 1b4iA19 SER 3 HB2 0.00 0.09 -0.04 -0.04 3.95 3.96 1b4iA19 SER 3 HB3 0.00 0.00 0.16 -0.04 3.93 4.05 1b4iA19 SER 4 H -0.00 0.25 0.10 -0.55 8.46 8.26 1b4iA19 SER 4 HA -0.01 0.14 0.69 -0.75 4.49 4.56 1b4iA19 SER 4 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 1b4iA19 SER 4 HB3 -0.01 0.04 0.20 -0.04 3.93 4.12 1b4iA19 VAL 5 H -0.01 0.05 -0.51 -0.55 8.24 7.22 1b4iA19 VAL 5 HA -0.02 0.26 0.78 -0.75 4.13 4.40 1b4iA19 VAL 5 HB -0.01 -0.02 0.01 -0.04 2.12 2.07 1b4iA19 VAL 5 HG13 -0.01 0.02 0.10 -0.04 0.97 1.03 1b4iA19 VAL 5 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 1b4iA19 CYS 6 H -0.01 0.06 -0.14 -0.55 8.50 7.86 1b4iA19 CYS 6 HA -0.01 0.22 0.86 -0.75 4.58 4.90 1b4iA19 CYS 6 HB2 0.00 -0.05 0.14 -0.04 2.97 3.02 1b4iA19 CYS 6 HB3 0.01 0.02 0.02 -0.04 2.97 2.98 1b4iA19 VAL 7 H -0.00 0.08 0.15 -0.55 8.24 7.91 1b4iA19 VAL 7 HA 0.03 0.07 0.41 -0.75 4.13 3.89 1b4iA19 VAL 7 HB 0.05 0.07 0.15 -0.04 2.12 2.35 1b4iA19 VAL 7 HG13 0.00 0.04 0.04 -0.04 0.97 1.00 1b4iA19 VAL 7 HG23 0.15 -0.04 0.01 -0.04 0.95 1.03 1b4iA19 SER 8 H -0.44 0.08 0.06 -0.55 8.46 7.61 1b4iA19 SER 8 HA -0.28 0.26 0.59 -0.75 4.49 4.30 1b4iA19 SER 8 HB2 -0.61 0.06 0.03 -0.04 3.95 3.38 1b4iA19 SER 8 HB3 -2.33 -0.12 0.03 -0.04 3.93 1.47 1b4iA19 SER 9 H -0.12 0.12 -0.63 -0.55 8.46 7.29 1b4iA19 SER 9 HA 0.00 0.03 0.25 -0.75 4.49 4.02 1b4iA19 SER 9 HB2 -0.08 -0.01 -0.57 -0.04 3.95 3.26 1b4iA19 SER 9 HB3 -0.03 0.03 0.23 -0.04 3.93 4.12 1b4iA19 TYR 10 H 0.26 -0.03 -0.29 -0.55 8.29 7.68 1b4iA19 TYR 10 HA 0.00 0.18 0.69 -0.75 4.56 4.67 1b4iA19 TYR 10 HB2 0.00 -0.20 0.19 -0.04 3.06 3.01 1b4iA19 TYR 10 HB3 0.00 0.30 -0.29 -0.04 2.98 2.95 1b4iA19 TYR 10 HD2 0.00 0.06 -0.26 -0.04 7.15 6.91 1b4iA19 TYR 10 HE2 0.00 0.11 -0.15 -0.04 6.85 6.77 1b4iA19 ARG 11 H -0.13 0.06 0.19 -0.55 8.46 8.03 1b4iA19 ARG 11 HA -0.04 0.23 0.81 -0.75 4.34 4.58 1b4iA19 ARG 11 HB2 -0.14 -0.01 0.10 -0.04 1.90 1.81 1b4iA19 ARG 11 HB3 -0.09 0.07 0.06 -0.04 1.80 1.80 1b4iA19 ARG 11 HG2 -0.00 -0.18 -0.10 -0.04 1.67 1.35 1b4iA19 ARG 11 HG3 -0.03 0.07 -0.00 -0.04 1.67 1.67 1b4iA19 ARG 11 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.19 1b4iA19 ARG 11 HD3 -0.02 0.03 0.06 -0.04 3.22 3.24 1b4iA19 GLY 12 H -1.30 -0.01 0.01 -0.55 8.43 6.59 1b4iA19 GLY 12 HA2 -0.52 0.02 0.33 -0.51 4.01 3.32 1b4iA19 GLY 12 HA3 -0.32 0.17 0.52 -0.51 4.01 3.88 1b4iA19 ARG 13 H -0.07 0.18 0.10 -0.55 8.46 8.12 1b4iA19 ARG 13 HA 0.17 0.12 0.29 -0.75 4.34 4.17 1b4iA19 ARG 13 HB2 0.10 -0.07 0.11 -0.04 1.90 2.00 1b4iA19 ARG 13 HB3 0.07 0.09 -0.04 -0.04 1.80 1.88 1b4iA19 ARG 13 HG2 0.50 -0.09 0.01 -0.04 1.67 2.05 1b4iA19 ARG 13 HG3 0.17 0.00 0.02 -0.04 1.67 1.83 1b4iA19 ARG 13 HD2 0.09 0.04 0.00 -0.04 3.22 3.31 1b4iA19 ARG 13 HD3 0.15 0.09 -0.04 -0.04 3.22 3.38 1b4iA19 LYS 14 H -0.10 -0.09 -0.59 -0.55 8.42 7.08 1b4iA19 LYS 14 HA -0.02 0.06 0.16 -0.75 4.32 3.76 1b4iA19 LYS 14 HB2 -0.08 0.03 -0.01 -0.04 1.87 1.78 1b4iA19 LYS 14 HB3 -0.04 0.03 0.05 -0.04 1.79 1.78 1b4iA19 LYS 14 HG2 -0.08 -0.10 -0.02 -0.04 1.46 1.22 1b4iA19 LYS 14 HG3 -0.04 0.04 0.00 -0.04 1.46 1.42 1b4iA19 LYS 14 HD2 -0.02 0.05 -0.09 -0.04 1.69 1.58 1b4iA19 LYS 14 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1b4iA19 LYS 14 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1b4iA19 LYS 14 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1b4iA19 GLY 16 H -0.12 0.27 -0.07 -0.55 8.43 7.96 1b4iA19 GLY 16 HA2 0.06 -0.35 -0.08 -0.51 4.01 3.13 1b4iA19 GLY 16 HA3 0.15 -0.12 0.01 -0.51 4.01 3.54 1b4iA19 ASN 17 H 0.05 -0.10 0.17 -0.55 8.53 8.10 1b4iA19 ASN 17 HA 0.02 -0.02 0.46 -0.75 4.76 4.47 1b4iA19 ASN 17 HB2 0.03 0.04 0.20 -0.04 2.88 3.10 1b4iA19 ASN 17 HB3 0.03 -0.09 0.11 -0.04 2.79 2.80 1b4iA19 ASN 17 HD21 0.02 -0.06 -0.40 -0.04 7.03 6.55 1b4iA19 ASN 17 HD22 0.01 -0.01 -0.13 -0.04 7.74 7.57 1b4iA19 LYS 18 H 0.02 0.06 0.30 -0.55 8.42 8.25 1b4iA19 LYS 18 HA 0.04 0.10 0.78 -0.75 4.32 4.48 1b4iA19 LYS 18 HB2 0.02 0.14 0.18 -0.04 1.87 2.17 1b4iA19 LYS 18 HB3 0.02 -0.09 0.17 -0.04 1.79 1.85 1b4iA19 LYS 18 HG2 0.04 -0.17 0.02 -0.04 1.46 1.30 1b4iA19 LYS 18 HG3 0.04 0.32 -0.13 -0.04 1.46 1.66 1b4iA19 LYS 18 HD2 0.01 -0.15 0.05 -0.04 1.69 1.56 1b4iA19 LYS 18 HD3 0.01 0.16 0.03 -0.04 1.68 1.84 1b4iA19 LYS 18 HE2 0.02 -0.13 0.22 -0.04 2.99 3.06 1b4iA19 LYS 18 HE3 0.01 -0.13 0.09 -0.04 2.99 2.92 1b4iA19 PRO 19 HA 0.01 0.06 0.35 -0.51 4.44 4.35 1b4iA19 PRO 19 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1b4iA19 PRO 19 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 1b4iA19 PRO 19 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1b4iA19 PRO 19 HG3 0.01 -0.00 0.08 -0.04 2.03 2.08 1b4iA19 PRO 19 HD2 0.02 0.09 0.23 -0.04 3.68 3.97 1b4iA19 PRO 19 HD3 0.02 0.09 0.18 -0.04 3.65 3.90 1b4iA19 PRO 20 HA 0.01 0.24 0.73 -0.51 4.44 4.91 1b4iA19 PRO 20 HB2 0.01 0.02 0.08 -0.04 2.28 2.34 1b4iA19 PRO 20 HB3 0.01 0.04 -0.03 -0.04 2.02 1.99 1b4iA19 PRO 20 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1b4iA19 PRO 20 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 1b4iA19 PRO 20 HD2 0.01 0.10 0.07 -0.04 3.68 3.83 1b4iA19 PRO 20 HD3 0.01 0.12 -0.15 -0.04 3.65 3.59 1b4iA19 LYS 22 H 0.01 0.14 0.01 -0.55 8.42 8.02 1b4iA19 LYS 22 HA 0.01 -0.03 0.35 -0.75 4.32 3.90 1b4iA19 LYS 22 HB2 0.01 -0.03 0.06 -0.04 1.87 1.86 1b4iA19 LYS 22 HB3 0.01 0.12 -0.12 -0.04 1.79 1.76 1b4iA19 LYS 22 HG2 0.01 -0.04 0.10 -0.04 1.46 1.48 1b4iA19 LYS 22 HG3 0.01 -0.03 0.13 -0.04 1.46 1.53 1b4iA19 LYS 22 HD2 0.01 0.09 0.00 -0.04 1.69 1.75 1b4iA19 LYS 22 HD3 0.00 -0.05 0.04 -0.04 1.68 1.64 1b4iA19 LYS 22 HE2 0.00 -0.04 0.02 -0.04 2.99 2.94 1b4iA19 LYS 22 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1b4iA19 THR 23 H 0.01 0.03 0.24 -0.55 8.28 8.01 1b4iA19 THR 23 HA 0.00 0.18 0.90 -0.75 4.39 4.72 1b4iA19 THR 23 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 1b4iA19 THR 23 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.12 1b4iA19 CYS 24 H 0.00 -0.06 0.20 -0.55 8.50 8.10 1b4iA19 CYS 24 HA 0.00 0.35 0.63 -0.75 4.58 4.81 1b4iA19 CYS 24 HB2 -0.00 0.03 0.12 -0.04 2.97 3.08 1b4iA19 CYS 24 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96 1b4iA19 LEU 25 H -0.00 0.12 0.12 -0.55 8.37 8.06 1b4iA19 LEU 25 HA 0.03 -0.12 0.90 -0.75 4.35 4.40 1b4iA19 LEU 25 HB2 0.01 0.15 0.08 -0.04 1.64 1.84 1b4iA19 LEU 25 HB3 0.02 -0.27 0.23 -0.04 1.64 1.58 1b4iA19 LEU 25 HG 0.01 0.12 -0.71 -0.04 1.64 1.02 1b4iA19 LEU 25 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.83 1b4iA19 LEU 25 HD23 0.02 -0.05 0.09 -0.04 0.89 0.91 1b4iA19 LYS 26 H 0.04 0.05 0.20 -0.55 8.42 8.15 1b4iA19 LYS 26 HA -0.04 0.15 0.64 -0.75 4.32 4.32 1b4iA19 LYS 26 HB2 0.10 -0.24 0.32 -0.04 1.87 2.01 1b4iA19 LYS 26 HB3 0.15 0.09 0.19 -0.04 1.79 2.18 1b4iA19 LYS 26 HG2 0.05 -0.05 0.12 -0.04 1.46 1.53 1b4iA19 LYS 26 HG3 0.05 -0.08 0.12 -0.04 1.46 1.51 1b4iA19 LYS 26 HD2 0.11 0.04 0.09 -0.04 1.69 1.89 1b4iA19 LYS 26 HD3 0.05 0.04 0.08 -0.04 1.68 1.81 1b4iA19 LYS 26 HE2 0.15 -0.26 0.25 -0.04 2.99 3.09 1b4iA19 LYS 26 HE3 0.09 0.22 0.09 -0.04 2.99 3.35 1b4iA19 GLU 27 H 0.02 0.04 0.16 -0.55 8.60 8.27 1b4iA19 GLU 27 HA -0.01 0.09 0.26 -0.75 4.29 3.88 1b4iA19 GLU 27 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 1b4iA19 GLU 27 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 1b4iA19 GLU 27 HG2 0.03 -0.18 0.04 -0.04 2.34 2.18 1b4iA19 GLU 27 HG3 0.02 0.08 -0.04 -0.04 2.34 2.36 1b4iA19 GLU 28 H 0.02 -0.11 -0.51 -0.55 8.60 7.46 1b4iA19 GLU 28 HA 0.01 0.06 0.38 -0.75 4.29 3.98 1b4iA19 GLU 28 HB2 0.02 -0.13 0.10 -0.04 2.09 2.03 1b4iA19 GLU 28 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 1b4iA19 GLU 28 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1b4iA19 GLU 28 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 1b4iA19 MET 29 H 0.01 0.01 -0.08 -0.55 8.47 7.86 1b4iA19 MET 29 HA 0.00 0.18 0.84 -0.75 4.52 4.78 1b4iA19 MET 29 HB2 0.01 -0.04 -0.14 -0.04 2.15 1.93 1b4iA19 MET 29 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.94 1b4iA19 MET 29 HG2 0.00 0.00 0.02 -0.04 2.63 2.62 1b4iA19 MET 29 HG3 0.00 -0.00 0.02 -0.04 2.56 2.54 1b4iA19 MET 29 HE3 0.00 0.02 -0.09 -0.04 2.10 1.99 1b4iA19 ALA 30 H -0.00 0.12 0.02 -0.55 8.40 7.99 1b4iA19 ALA 30 HA -0.01 0.17 0.16 -0.75 4.34 3.90 1b4iA19 ALA 30 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44