============================================================================= 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 -27.925 29.303 5.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA8 MET 1 HA 0.00 -0.09 0.18 -0.75 4.52 3.86 1b4iA8 MET 1 HB2 0.00 -0.06 0.03 -0.04 2.15 2.08 1b4iA8 MET 1 HB3 0.00 0.10 -0.13 -0.04 2.03 1.97 1b4iA8 MET 1 HG2 0.00 0.02 -0.01 -0.04 2.63 2.60 1b4iA8 MET 1 HG3 0.00 -0.02 0.05 -0.04 2.56 2.55 1b4iA8 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1b4iA8 ILE 2 H -0.00 0.10 0.07 -0.55 8.25 7.87 1b4iA8 ILE 2 HA 0.00 0.12 0.90 -0.75 4.18 4.45 1b4iA8 ILE 2 HB -0.00 -0.03 0.15 -0.04 1.89 1.98 1b4iA8 ILE 2 HG12 -0.00 -0.03 -0.21 -0.04 1.49 1.21 1b4iA8 ILE 2 HG13 -0.00 -0.04 -0.02 -0.04 1.21 1.11 1b4iA8 ILE 2 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1b4iA8 ILE 2 HD13 -0.00 0.04 -0.03 -0.04 0.88 0.85 1b4iA8 SER 3 H 0.00 0.09 0.12 -0.55 8.46 8.12 1b4iA8 SER 3 HA 0.00 -0.01 0.31 -0.75 4.49 4.04 1b4iA8 SER 3 HB2 -0.00 -0.11 -0.21 -0.04 3.95 3.59 1b4iA8 SER 3 HB3 -0.00 0.25 0.04 -0.04 3.93 4.18 1b4iA8 SER 4 H 0.00 0.09 0.08 -0.55 8.46 8.09 1b4iA8 SER 4 HA 0.00 0.10 0.79 -0.75 4.49 4.63 1b4iA8 SER 4 HB2 0.00 0.19 0.22 -0.04 3.95 4.32 1b4iA8 SER 4 HB3 0.01 -0.14 0.39 -0.04 3.93 4.15 1b4iA8 VAL 5 H 0.00 0.65 0.29 -0.55 8.24 8.64 1b4iA8 VAL 5 HA -0.01 0.16 0.86 -0.75 4.13 4.39 1b4iA8 VAL 5 HB 0.01 -0.00 -0.07 -0.04 2.12 2.02 1b4iA8 VAL 5 HG13 0.01 0.06 -0.36 -0.04 0.97 0.63 1b4iA8 VAL 5 HG23 -0.02 0.01 0.05 -0.04 0.95 0.95 1b4iA8 CYS 6 H -0.04 0.05 0.10 -0.55 8.50 8.07 1b4iA8 CYS 6 HA -0.02 0.17 0.89 -0.75 4.58 4.85 1b4iA8 CYS 6 HB2 -0.04 -0.09 0.16 -0.04 2.97 2.96 1b4iA8 CYS 6 HB3 -0.03 -0.03 0.04 -0.04 2.97 2.91 1b4iA8 VAL 7 H -0.07 0.08 0.17 -0.55 8.24 7.87 1b4iA8 VAL 7 HA -0.10 0.01 0.42 -0.75 4.13 3.70 1b4iA8 VAL 7 HB -0.09 0.05 0.17 -0.04 2.12 2.20 1b4iA8 VAL 7 HG13 -0.15 0.00 0.08 -0.04 0.97 0.86 1b4iA8 VAL 7 HG23 -0.19 -0.02 -0.01 -0.04 0.95 0.69 1b4iA8 SER 8 H -0.15 0.08 0.20 -0.55 8.46 8.04 1b4iA8 SER 8 HA -0.75 0.13 0.55 -0.75 4.49 3.66 1b4iA8 SER 8 HB2 -0.05 0.16 -0.31 -0.04 3.95 3.70 1b4iA8 SER 8 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 1b4iA8 SER 9 H -0.19 0.02 0.12 -0.55 8.46 7.86 1b4iA8 SER 9 HA 0.04 0.16 0.55 -0.75 4.49 4.49 1b4iA8 SER 9 HB2 -0.04 -0.06 0.14 -0.04 3.95 3.95 1b4iA8 SER 9 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.89 1b4iA8 TYR 10 H -0.07 -0.08 -0.26 -0.55 8.29 7.33 1b4iA8 TYR 10 HA 0.00 0.08 0.30 -0.75 4.56 4.19 1b4iA8 TYR 10 HB2 0.00 -0.11 0.12 -0.04 3.06 3.03 1b4iA8 TYR 10 HB3 0.00 0.03 0.05 -0.04 2.98 3.02 1b4iA8 TYR 10 HD2 0.00 0.04 -0.35 -0.04 7.15 6.80 1b4iA8 TYR 10 HE2 0.00 0.05 -0.16 -0.04 6.85 6.70 1b4iA8 ARG 11 H 0.03 0.10 0.12 -0.55 8.46 8.15 1b4iA8 ARG 11 HA -0.02 0.21 0.56 -0.75 4.34 4.33 1b4iA8 ARG 11 HB2 -0.06 -0.05 0.14 -0.04 1.90 1.89 1b4iA8 ARG 11 HB3 -0.07 0.02 0.04 -0.04 1.80 1.76 1b4iA8 ARG 11 HG2 0.01 0.06 -0.03 -0.04 1.67 1.67 1b4iA8 ARG 11 HG3 -0.00 -0.00 0.04 -0.04 1.67 1.66 1b4iA8 ARG 11 HD2 -0.02 -0.00 0.06 -0.04 3.22 3.21 1b4iA8 ARG 11 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 1b4iA8 GLY 12 H -0.68 0.01 -0.18 -0.55 8.43 7.04 1b4iA8 GLY 12 HA2 -0.29 0.13 0.51 -0.51 4.01 3.85 1b4iA8 GLY 12 HA3 -0.61 0.03 0.33 -0.51 4.01 3.26 1b4iA8 ARG 13 H -0.19 0.58 -0.55 -0.55 8.46 7.74 1b4iA8 ARG 13 HA 0.26 0.06 0.23 -0.75 4.34 4.14 1b4iA8 ARG 13 HB2 -0.01 0.01 0.03 -0.04 1.90 1.89 1b4iA8 ARG 13 HB3 0.05 -0.01 -0.03 -0.04 1.80 1.76 1b4iA8 ARG 13 HG2 0.09 -0.03 0.02 -0.04 1.67 1.71 1b4iA8 ARG 13 HG3 0.22 0.07 -0.09 -0.04 1.67 1.83 1b4iA8 ARG 13 HD2 0.03 0.17 0.06 -0.04 3.22 3.44 1b4iA8 ARG 13 HD3 0.00 -0.06 0.04 -0.04 3.22 3.17 1b4iA8 LYS 14 H -0.10 -0.01 -0.79 -0.55 8.42 6.96 1b4iA8 LYS 14 HA -0.01 0.05 0.13 -0.75 4.32 3.74 1b4iA8 LYS 14 HB2 -0.05 0.04 0.01 -0.04 1.87 1.83 1b4iA8 LYS 14 HB3 -0.02 0.02 0.07 -0.04 1.79 1.81 1b4iA8 LYS 14 HG2 -0.03 0.02 -0.00 -0.04 1.46 1.41 1b4iA8 LYS 14 HG3 -0.06 -0.06 -0.03 -0.04 1.46 1.28 1b4iA8 LYS 14 HD2 -0.08 0.00 0.01 -0.04 1.69 1.58 1b4iA8 LYS 14 HD3 -0.08 0.01 0.00 -0.04 1.68 1.58 1b4iA8 LYS 14 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1b4iA8 LYS 14 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1b4iA8 GLY 16 H 0.06 0.22 0.15 -0.55 8.43 8.31 1b4iA8 GLY 16 HA2 0.06 -0.11 0.20 -0.51 4.01 3.65 1b4iA8 GLY 16 HA3 0.09 0.03 0.26 -0.51 4.01 3.88 1b4iA8 ASN 17 H 0.03 0.18 0.09 -0.55 8.53 8.29 1b4iA8 ASN 17 HA 0.02 -0.02 0.76 -0.75 4.76 4.76 1b4iA8 ASN 17 HB2 0.01 -0.08 0.17 -0.04 2.88 2.94 1b4iA8 ASN 17 HB3 0.01 0.13 0.07 -0.04 2.79 2.96 1b4iA8 ASN 17 HD21 0.01 0.14 -0.26 -0.04 7.03 6.87 1b4iA8 ASN 17 HD22 0.01 -0.07 -0.13 -0.04 7.74 7.51 1b4iA8 LYS 18 H 0.02 0.14 0.20 -0.55 8.42 8.22 1b4iA8 LYS 18 HA 0.02 0.11 0.60 -0.75 4.32 4.29 1b4iA8 LYS 18 HB2 0.01 0.14 0.17 -0.04 1.87 2.15 1b4iA8 LYS 18 HB3 0.01 -0.02 0.12 -0.04 1.79 1.85 1b4iA8 LYS 18 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.34 1b4iA8 LYS 18 HG3 0.02 0.00 -0.17 -0.04 1.46 1.27 1b4iA8 LYS 18 HD2 0.02 0.08 -0.28 -0.04 1.69 1.47 1b4iA8 LYS 18 HD3 0.03 -0.17 -0.50 -0.04 1.68 0.99 1b4iA8 LYS 18 HE2 0.01 0.03 0.18 -0.04 2.99 3.16 1b4iA8 LYS 18 HE3 0.01 -0.08 0.08 -0.04 2.99 2.96 1b4iA8 PRO 19 HA 0.01 0.06 0.32 -0.51 4.44 4.32 1b4iA8 PRO 19 HB2 0.00 -0.00 0.02 -0.04 2.28 2.25 1b4iA8 PRO 19 HB3 0.00 -0.00 0.10 -0.04 2.02 2.09 1b4iA8 PRO 19 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1b4iA8 PRO 19 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 1b4iA8 PRO 19 HD2 0.01 0.08 0.19 -0.04 3.68 3.91 1b4iA8 PRO 19 HD3 0.01 0.09 0.17 -0.04 3.65 3.88 1b4iA8 PRO 20 HA 0.00 0.26 0.72 -0.51 4.44 4.92 1b4iA8 PRO 20 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1b4iA8 PRO 20 HB3 0.00 0.06 -0.06 -0.04 2.02 1.98 1b4iA8 PRO 20 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1b4iA8 PRO 20 HG3 0.00 0.04 -0.04 -0.04 2.03 1.99 1b4iA8 PRO 20 HD2 0.01 0.09 0.05 -0.04 3.68 3.78 1b4iA8 PRO 20 HD3 0.00 0.14 -0.19 -0.04 3.65 3.55 1b4iA8 LYS 22 H 0.01 0.17 0.02 -0.55 8.42 8.05 1b4iA8 LYS 22 HA 0.01 -0.11 0.47 -0.75 4.32 3.94 1b4iA8 LYS 22 HB2 0.01 -0.01 0.13 -0.04 1.87 1.95 1b4iA8 LYS 22 HB3 0.01 -0.12 0.08 -0.04 1.79 1.72 1b4iA8 LYS 22 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.27 1b4iA8 LYS 22 HG3 0.01 0.17 -0.36 -0.04 1.46 1.23 1b4iA8 LYS 22 HD2 0.01 0.01 -0.38 -0.04 1.69 1.28 1b4iA8 LYS 22 HD3 0.00 -0.12 -0.04 -0.04 1.68 1.49 1b4iA8 LYS 22 HE2 0.00 -0.15 -0.05 -0.04 2.99 2.76 1b4iA8 LYS 22 HE3 0.01 0.08 -0.13 -0.04 2.99 2.90 1b4iA8 THR 23 H 0.01 0.14 0.22 -0.55 8.28 8.11 1b4iA8 THR 23 HA 0.01 0.23 0.81 -0.75 4.39 4.68 1b4iA8 THR 23 HB 0.01 -0.00 0.07 -0.04 4.32 4.35 1b4iA8 THR 23 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1b4iA8 CYS 24 H 0.02 0.08 0.13 -0.55 8.50 8.17 1b4iA8 CYS 24 HA 0.02 0.09 0.49 -0.75 4.58 4.43 1b4iA8 CYS 24 HB2 0.03 0.06 0.31 -0.04 2.97 3.34 1b4iA8 CYS 24 HB3 0.04 0.00 0.02 -0.04 2.97 2.99 1b4iA8 LEU 25 H 0.02 0.03 -0.32 -0.55 8.37 7.56 1b4iA8 LEU 25 HA -0.00 0.28 0.35 -0.75 4.35 4.23 1b4iA8 LEU 25 HB2 0.02 -0.10 0.05 -0.04 1.64 1.57 1b4iA8 LEU 25 HB3 0.00 -0.04 0.06 -0.04 1.64 1.63 1b4iA8 LEU 25 HG -0.00 0.09 -0.05 -0.04 1.64 1.64 1b4iA8 LEU 25 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 1b4iA8 LEU 25 HD23 -0.01 0.01 0.12 -0.04 0.89 0.96 1b4iA8 LYS 26 H 0.01 -0.03 -0.18 -0.55 8.42 7.65 1b4iA8 LYS 26 HA 0.00 0.05 0.25 -0.75 4.32 3.87 1b4iA8 LYS 26 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 1b4iA8 LYS 26 HB3 0.01 0.09 -0.27 -0.04 1.79 1.57 1b4iA8 LYS 26 HG2 0.01 0.21 -0.73 -0.04 1.46 0.91 1b4iA8 LYS 26 HG3 0.00 0.37 -0.47 -0.04 1.46 1.31 1b4iA8 LYS 26 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 1b4iA8 LYS 26 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 1b4iA8 LYS 26 HE2 0.00 -0.08 0.04 -0.04 2.99 2.91 1b4iA8 LYS 26 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1b4iA8 GLU 27 H -0.00 -0.20 -0.52 -0.55 8.60 7.33 1b4iA8 GLU 27 HA -0.00 0.16 0.78 -0.75 4.29 4.47 1b4iA8 GLU 27 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.11 1b4iA8 GLU 27 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.87 1b4iA8 GLU 27 HG2 -0.00 0.21 -0.46 -0.04 2.34 2.05 1b4iA8 GLU 27 HG3 -0.00 0.06 -0.03 -0.04 2.34 2.32 1b4iA8 GLU 28 H -0.01 0.11 0.10 -0.55 8.60 8.25 1b4iA8 GLU 28 HA -0.01 0.10 0.45 -0.75 4.29 4.08 1b4iA8 GLU 28 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.12 1b4iA8 GLU 28 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 1b4iA8 GLU 28 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.29 1b4iA8 GLU 28 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 1b4iA8 MET 29 H -0.00 -0.06 -0.07 -0.55 8.47 7.79 1b4iA8 MET 29 HA 0.00 0.22 0.79 -0.75 4.52 4.78 1b4iA8 MET 29 HB2 0.00 -0.10 0.01 -0.04 2.15 2.02 1b4iA8 MET 29 HB3 0.00 0.12 -0.04 -0.04 2.03 2.08 1b4iA8 MET 29 HG2 0.00 0.06 -0.03 -0.04 2.63 2.62 1b4iA8 MET 29 HG3 -0.00 -0.07 -0.35 -0.04 2.56 2.10 1b4iA8 MET 29 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 1b4iA8 ALA 30 H 0.00 0.14 -0.01 -0.55 8.40 7.98 1b4iA8 ALA 30 HA 0.00 0.19 0.32 -0.75 4.34 4.10 1b4iA8 ALA 30 HB3 0.00 0.03 0.03 -0.04 1.41 1.43