============================================================================= 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 -26.567 30.931 4.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA5 MET 1 HA -0.01 -0.05 0.18 -0.75 4.52 3.89 1b4iA5 MET 1 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.10 1b4iA5 MET 1 HB3 -0.01 0.00 -0.15 -0.04 2.03 1.84 1b4iA5 MET 1 HG2 -0.00 0.01 -0.00 -0.04 2.63 2.59 1b4iA5 MET 1 HG3 -0.01 -0.01 0.06 -0.04 2.56 2.55 1b4iA5 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1b4iA5 ILE 2 H -0.01 0.15 0.09 -0.55 8.25 7.93 1b4iA5 ILE 2 HA -0.02 0.15 0.92 -0.75 4.18 4.48 1b4iA5 ILE 2 HB -0.01 -0.01 0.11 -0.04 1.89 1.93 1b4iA5 ILE 2 HG12 -0.01 -0.03 -0.32 -0.04 1.49 1.09 1b4iA5 ILE 2 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.11 1b4iA5 ILE 2 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1b4iA5 ILE 2 HD13 -0.03 0.08 0.03 -0.04 0.88 0.92 1b4iA5 SER 3 H -0.02 0.12 0.13 -0.55 8.46 8.14 1b4iA5 SER 3 HA -0.01 0.16 0.62 -0.75 4.49 4.50 1b4iA5 SER 3 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 1b4iA5 SER 3 HB3 -0.01 0.06 0.06 -0.04 3.93 3.99 1b4iA5 SER 4 H -0.02 0.04 0.10 -0.55 8.46 8.03 1b4iA5 SER 4 HA -0.01 0.18 0.52 -0.75 4.49 4.42 1b4iA5 SER 4 HB2 -0.01 -0.06 -0.11 -0.04 3.95 3.72 1b4iA5 SER 4 HB3 -0.01 -0.02 0.19 -0.04 3.93 4.05 1b4iA5 VAL 5 H -0.04 0.15 0.07 -0.55 8.24 7.88 1b4iA5 VAL 5 HA -0.07 0.14 0.83 -0.75 4.13 4.27 1b4iA5 VAL 5 HB -0.09 -0.01 0.05 -0.04 2.12 2.03 1b4iA5 VAL 5 HG13 -0.20 0.04 0.03 -0.04 0.97 0.80 1b4iA5 VAL 5 HG23 -0.05 0.01 -0.24 -0.04 0.95 0.63 1b4iA5 CYS 6 H -0.15 0.13 0.15 -0.55 8.50 8.08 1b4iA5 CYS 6 HA -0.05 0.24 0.84 -0.75 4.58 4.85 1b4iA5 CYS 6 HB2 0.04 -0.08 -0.02 -0.04 2.97 2.87 1b4iA5 CYS 6 HB3 0.04 0.06 0.06 -0.04 2.97 3.10 1b4iA5 VAL 7 H 0.03 0.26 0.14 -0.55 8.24 8.12 1b4iA5 VAL 7 HA 0.13 0.16 0.82 -0.75 4.13 4.49 1b4iA5 VAL 7 HB 0.04 0.05 -0.03 -0.04 2.12 2.13 1b4iA5 VAL 7 HG13 0.09 0.03 -0.00 -0.04 0.97 1.05 1b4iA5 VAL 7 HG23 -0.07 0.04 -0.29 -0.04 0.95 0.59 1b4iA5 SER 8 H 0.28 0.20 0.07 -0.55 8.46 8.46 1b4iA5 SER 8 HA 0.05 0.39 0.44 -0.75 4.49 4.62 1b4iA5 SER 8 HB2 0.06 -0.04 -0.04 -0.04 3.95 3.89 1b4iA5 SER 8 HB3 0.06 0.12 -0.09 -0.04 3.93 3.97 1b4iA5 SER 9 H 0.20 -0.11 -0.54 -0.55 8.46 7.46 1b4iA5 SER 9 HA 0.02 0.13 0.52 -0.75 4.49 4.40 1b4iA5 SER 9 HB2 0.06 0.20 -0.20 -0.04 3.95 3.96 1b4iA5 SER 9 HB3 0.12 -0.15 -0.16 -0.04 3.93 3.69 1b4iA5 TYR 10 H 0.44 0.00 -0.21 -0.55 8.29 7.97 1b4iA5 TYR 10 HA 0.00 0.10 0.26 -0.75 4.56 4.17 1b4iA5 TYR 10 HB2 0.00 -0.01 0.11 -0.04 3.06 3.11 1b4iA5 TYR 10 HB3 0.00 -0.01 0.01 -0.04 2.98 2.93 1b4iA5 TYR 10 HD2 0.00 -0.12 -0.18 -0.04 7.15 6.81 1b4iA5 TYR 10 HE2 0.00 -0.10 0.01 -0.04 6.85 6.72 1b4iA5 ARG 11 H 0.08 0.11 0.10 -0.55 8.46 8.20 1b4iA5 ARG 11 HA -0.09 0.10 0.36 -0.75 4.34 3.96 1b4iA5 ARG 11 HB2 0.07 -0.09 0.14 -0.04 1.90 1.98 1b4iA5 ARG 11 HB3 -0.03 0.03 0.02 -0.04 1.80 1.78 1b4iA5 ARG 11 HG2 0.01 0.03 0.12 -0.04 1.67 1.78 1b4iA5 ARG 11 HG3 0.05 0.00 0.09 -0.04 1.67 1.76 1b4iA5 ARG 11 HD2 -0.01 0.02 0.04 -0.04 3.22 3.22 1b4iA5 ARG 11 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 1b4iA5 GLY 12 H -0.76 0.02 -0.38 -0.55 8.43 6.76 1b4iA5 GLY 12 HA2 -0.26 0.26 0.63 -0.51 4.01 4.13 1b4iA5 GLY 12 HA3 -0.32 -0.07 0.31 -0.51 4.01 3.41 1b4iA5 ARG 13 H -0.34 0.61 -0.28 -0.55 8.46 7.90 1b4iA5 ARG 13 HA -0.23 -0.24 0.11 -0.75 4.34 3.23 1b4iA5 ARG 13 HB2 -0.12 0.06 -0.00 -0.04 1.90 1.80 1b4iA5 ARG 13 HB3 -0.07 -0.01 -0.09 -0.04 1.80 1.58 1b4iA5 ARG 13 HG2 -0.07 -0.04 -0.10 -0.04 1.67 1.42 1b4iA5 ARG 13 HG3 -0.17 0.02 -0.34 -0.04 1.67 1.13 1b4iA5 ARG 13 HD2 -0.18 0.18 -0.06 -0.04 3.22 3.13 1b4iA5 ARG 13 HD3 -0.11 -0.03 0.03 -0.04 3.22 3.07 1b4iA5 LYS 14 H -0.14 0.08 -0.82 -0.55 8.42 6.99 1b4iA5 LYS 14 HA -0.02 0.12 0.15 -0.75 4.32 3.82 1b4iA5 LYS 14 HB2 -0.01 -0.20 -0.28 -0.04 1.87 1.34 1b4iA5 LYS 14 HB3 -0.01 0.27 -0.31 -0.04 1.79 1.70 1b4iA5 LYS 14 HG2 -0.07 -0.10 -0.20 -0.04 1.46 1.05 1b4iA5 LYS 14 HG3 -0.03 0.07 -0.24 -0.04 1.46 1.22 1b4iA5 LYS 14 HD2 -0.03 -0.01 -0.12 -0.04 1.69 1.49 1b4iA5 LYS 14 HD3 -0.07 -0.08 -0.14 -0.04 1.68 1.36 1b4iA5 LYS 14 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.84 1b4iA5 LYS 14 HE3 -0.03 -0.07 -0.03 -0.04 2.99 2.82 1b4iA5 GLY 16 H 0.06 0.04 -0.07 -0.55 8.43 7.92 1b4iA5 GLY 16 HA2 0.06 -0.10 0.18 -0.51 4.01 3.64 1b4iA5 GLY 16 HA3 0.09 0.04 0.14 -0.51 4.01 3.77 1b4iA5 ASN 17 H 0.03 0.15 0.00 -0.55 8.53 8.17 1b4iA5 ASN 17 HA 0.02 -0.10 0.48 -0.75 4.76 4.40 1b4iA5 ASN 17 HB2 0.02 0.03 0.17 -0.04 2.88 3.05 1b4iA5 ASN 17 HB3 0.01 0.19 0.09 -0.04 2.79 3.04 1b4iA5 ASN 17 HD21 0.01 0.10 -0.01 -0.04 7.03 7.09 1b4iA5 ASN 17 HD22 0.01 0.01 -0.14 -0.04 7.74 7.58 1b4iA5 LYS 18 H 0.02 0.33 0.23 -0.55 8.42 8.45 1b4iA5 LYS 18 HA 0.01 0.01 0.31 -0.75 4.32 3.90 1b4iA5 LYS 18 HB2 0.01 0.05 0.19 -0.04 1.87 2.08 1b4iA5 LYS 18 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1b4iA5 LYS 18 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1b4iA5 LYS 18 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 1b4iA5 LYS 18 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 1b4iA5 LYS 18 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1b4iA5 LYS 18 HE2 0.01 0.02 0.05 -0.04 2.99 3.03 1b4iA5 LYS 18 HE3 0.00 0.00 0.03 -0.04 2.99 2.99 1b4iA5 PRO 19 HA 0.00 0.05 0.33 -0.51 4.44 4.31 1b4iA5 PRO 19 HB2 0.00 0.01 0.01 -0.04 2.28 2.25 1b4iA5 PRO 19 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 1b4iA5 PRO 19 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1b4iA5 PRO 19 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 1b4iA5 PRO 19 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 1b4iA5 PRO 19 HD3 0.00 0.08 0.18 -0.04 3.65 3.86 1b4iA5 PRO 20 HA 0.00 0.23 0.63 -0.51 4.44 4.79 1b4iA5 PRO 20 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 1b4iA5 PRO 20 HB3 0.00 0.04 0.00 -0.04 2.02 2.03 1b4iA5 PRO 20 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1b4iA5 PRO 20 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 1b4iA5 PRO 20 HD2 0.00 0.06 0.03 -0.04 3.68 3.73 1b4iA5 PRO 20 HD3 0.00 0.12 -0.03 -0.04 3.65 3.70 1b4iA5 LYS 22 H 0.01 0.21 -0.03 -0.55 8.42 8.05 1b4iA5 LYS 22 HA 0.01 -0.14 0.31 -0.75 4.32 3.74 1b4iA5 LYS 22 HB2 0.01 -0.12 0.05 -0.04 1.87 1.77 1b4iA5 LYS 22 HB3 0.01 0.43 -0.23 -0.04 1.79 1.96 1b4iA5 LYS 22 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 1b4iA5 LYS 22 HG3 0.01 -0.06 0.07 -0.04 1.46 1.44 1b4iA5 LYS 22 HD2 0.00 0.04 0.03 -0.04 1.69 1.73 1b4iA5 LYS 22 HD3 0.00 -0.07 0.04 -0.04 1.68 1.61 1b4iA5 LYS 22 HE2 0.00 -0.09 0.02 -0.04 2.99 2.88 1b4iA5 LYS 22 HE3 0.01 0.07 -0.04 -0.04 2.99 2.99 1b4iA5 THR 23 H 0.01 0.15 0.19 -0.55 8.28 8.08 1b4iA5 THR 23 HA 0.01 0.17 0.87 -0.75 4.39 4.69 1b4iA5 THR 23 HB 0.01 0.02 0.01 -0.04 4.32 4.31 1b4iA5 THR 23 HG23 0.00 0.00 -0.13 -0.04 1.22 1.06 1b4iA5 CYS 24 H 0.01 0.05 0.11 -0.55 8.50 8.12 1b4iA5 CYS 24 HA 0.01 0.13 0.29 -0.75 4.58 4.26 1b4iA5 CYS 24 HB2 0.03 0.03 0.01 -0.04 2.97 2.99 1b4iA5 CYS 24 HB3 0.03 0.06 -0.44 -0.04 2.97 2.58 1b4iA5 LEU 25 H 0.02 0.03 -0.51 -0.55 8.37 7.36 1b4iA5 LEU 25 HA 0.00 0.12 0.45 -0.75 4.35 4.17 1b4iA5 LEU 25 HB2 0.02 -0.13 -0.03 -0.04 1.64 1.46 1b4iA5 LEU 25 HB3 0.01 0.12 -0.14 -0.04 1.64 1.59 1b4iA5 LEU 25 HG 0.03 -0.04 -0.15 -0.04 1.64 1.44 1b4iA5 LEU 25 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 1b4iA5 LEU 25 HD23 0.00 0.03 -0.12 -0.04 0.89 0.76 1b4iA5 LYS 26 H 0.01 -0.04 -0.35 -0.55 8.42 7.48 1b4iA5 LYS 26 HA 0.01 0.03 0.31 -0.75 4.32 3.90 1b4iA5 LYS 26 HB2 0.01 -0.01 0.15 -0.04 1.87 1.97 1b4iA5 LYS 26 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 1b4iA5 LYS 26 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 1b4iA5 LYS 26 HG3 0.01 0.04 0.13 -0.04 1.46 1.60 1b4iA5 LYS 26 HD2 0.00 -0.01 0.08 -0.04 1.69 1.73 1b4iA5 LYS 26 HD3 0.00 0.02 0.22 -0.04 1.68 1.87 1b4iA5 LYS 26 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1b4iA5 LYS 26 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1b4iA5 GLU 27 H 0.00 0.23 -0.17 -0.55 8.60 8.12 1b4iA5 GLU 27 HA -0.00 0.16 0.75 -0.75 4.29 4.44 1b4iA5 GLU 27 HB2 -0.00 0.01 0.17 -0.04 2.09 2.23 1b4iA5 GLU 27 HB3 0.00 -0.04 0.02 -0.04 1.99 1.92 1b4iA5 GLU 27 HG2 -0.00 0.10 -0.17 -0.04 2.34 2.23 1b4iA5 GLU 27 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1b4iA5 GLU 28 H -0.00 0.56 -0.45 -0.55 8.60 8.16 1b4iA5 GLU 28 HA -0.01 0.14 0.89 -0.75 4.29 4.56 1b4iA5 GLU 28 HB2 -0.00 0.08 0.15 -0.04 2.09 2.28 1b4iA5 GLU 28 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.91 1b4iA5 GLU 28 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.34 1b4iA5 GLU 28 HG3 -0.00 -0.02 -0.15 -0.04 2.34 2.13 1b4iA5 MET 29 H -0.00 0.35 0.20 -0.55 8.47 8.48 1b4iA5 MET 29 HA -0.00 -0.09 0.36 -0.75 4.52 4.03 1b4iA5 MET 29 HB2 -0.01 0.00 -0.49 -0.04 2.15 1.61 1b4iA5 MET 29 HB3 -0.01 0.14 0.11 -0.04 2.03 2.22 1b4iA5 MET 29 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.58 1b4iA5 MET 29 HG3 -0.00 -0.09 0.09 -0.04 2.56 2.51 1b4iA5 MET 29 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 1b4iA5 ALA 30 H -0.01 0.08 0.04 -0.55 8.40 7.96 1b4iA5 ALA 30 HA -0.03 -0.00 0.16 -0.75 4.34 3.72 1b4iA5 ALA 30 HB3 -0.03 0.09 -0.06 -0.04 1.41 1.37