============================================================================= 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 -24.755 26.342 6.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA17 MET 1 HA 0.00 -0.06 0.18 -0.75 4.52 3.88 1b4iA17 MET 1 HB2 0.00 -0.02 0.02 -0.04 2.15 2.10 1b4iA17 MET 1 HB3 0.00 0.03 -0.14 -0.04 2.03 1.88 1b4iA17 MET 1 HG2 0.00 0.01 0.01 -0.04 2.63 2.61 1b4iA17 MET 1 HG3 0.00 -0.02 0.07 -0.04 2.56 2.57 1b4iA17 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1b4iA17 ILE 2 H 0.00 0.11 0.10 -0.55 8.25 7.92 1b4iA17 ILE 2 HA 0.00 0.16 0.91 -0.75 4.18 4.49 1b4iA17 ILE 2 HB 0.00 -0.04 0.10 -0.04 1.89 1.91 1b4iA17 ILE 2 HG12 0.00 -0.04 -0.26 -0.04 1.49 1.15 1b4iA17 ILE 2 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.11 1b4iA17 ILE 2 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.82 1b4iA17 ILE 2 HD13 -0.00 0.05 -0.02 -0.04 0.88 0.87 1b4iA17 SER 3 H 0.00 0.12 0.15 -0.55 8.46 8.18 1b4iA17 SER 3 HA 0.00 0.19 0.72 -0.75 4.49 4.64 1b4iA17 SER 3 HB2 0.00 0.03 0.00 -0.04 3.95 3.95 1b4iA17 SER 3 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.85 1b4iA17 SER 4 H -0.00 0.27 0.06 -0.55 8.46 8.24 1b4iA17 SER 4 HA -0.01 0.01 0.52 -0.75 4.49 4.26 1b4iA17 SER 4 HB2 -0.00 -0.00 -0.25 -0.04 3.95 3.66 1b4iA17 SER 4 HB3 -0.00 0.01 -0.08 -0.04 3.93 3.81 1b4iA17 VAL 5 H -0.01 0.10 0.08 -0.55 8.24 7.86 1b4iA17 VAL 5 HA -0.03 -0.07 0.37 -0.75 4.13 3.65 1b4iA17 VAL 5 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 1b4iA17 VAL 5 HG13 -0.01 0.03 -0.24 -0.04 0.97 0.71 1b4iA17 VAL 5 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 1b4iA17 CYS 6 H -0.02 -0.01 -0.00 -0.55 8.50 7.92 1b4iA17 CYS 6 HA 0.00 0.13 0.40 -0.75 4.58 4.36 1b4iA17 CYS 6 HB2 -0.01 -0.12 0.16 -0.04 2.97 2.96 1b4iA17 CYS 6 HB3 0.00 0.05 0.00 -0.04 2.97 2.98 1b4iA17 VAL 7 H -0.06 -0.02 0.01 -0.55 8.24 7.62 1b4iA17 VAL 7 HA -0.17 0.17 0.58 -0.75 4.13 3.96 1b4iA17 VAL 7 HB -0.15 -0.01 0.01 -0.04 2.12 1.93 1b4iA17 VAL 7 HG13 -0.34 -0.04 -0.01 -0.04 0.97 0.53 1b4iA17 VAL 7 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 1b4iA17 SER 8 H -1.07 0.08 0.07 -0.55 8.46 6.99 1b4iA17 SER 8 HA -0.17 0.27 0.75 -0.75 4.49 4.58 1b4iA17 SER 8 HB2 -0.07 0.12 -0.03 -0.04 3.95 3.92 1b4iA17 SER 8 HB3 -0.12 -0.11 0.07 -0.04 3.93 3.73 1b4iA17 SER 9 H -0.39 0.07 -0.27 -0.55 8.46 7.33 1b4iA17 SER 9 HA -0.14 0.03 0.26 -0.75 4.49 3.89 1b4iA17 SER 9 HB2 -0.09 -0.05 -0.27 -0.04 3.95 3.50 1b4iA17 SER 9 HB3 -0.07 0.20 0.02 -0.04 3.93 4.05 1b4iA17 TYR 10 H -0.75 -0.18 -0.53 -0.55 8.29 6.28 1b4iA17 TYR 10 HA 0.00 0.21 0.50 -0.75 4.56 4.52 1b4iA17 TYR 10 HB2 0.00 -0.15 0.15 -0.04 3.06 3.02 1b4iA17 TYR 10 HB3 0.00 0.17 0.01 -0.04 2.98 3.12 1b4iA17 TYR 10 HD2 0.00 0.17 -0.40 -0.04 7.15 6.88 1b4iA17 TYR 10 HE2 0.00 0.20 -0.13 -0.04 6.85 6.88 1b4iA17 ARG 11 H 0.14 0.12 0.12 -0.55 8.46 8.28 1b4iA17 ARG 11 HA 0.08 0.14 0.42 -0.75 4.34 4.22 1b4iA17 ARG 11 HB2 0.00 -0.07 0.17 -0.04 1.90 1.97 1b4iA17 ARG 11 HB3 -0.00 0.06 -0.02 -0.04 1.80 1.79 1b4iA17 ARG 11 HG2 0.04 0.03 0.03 -0.04 1.67 1.73 1b4iA17 ARG 11 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 1b4iA17 ARG 11 HD2 0.02 0.02 0.03 -0.04 3.22 3.24 1b4iA17 ARG 11 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1b4iA17 GLY 12 H -0.19 -0.04 -0.08 -0.55 8.43 7.58 1b4iA17 GLY 12 HA2 0.10 0.09 0.19 -0.51 4.01 3.87 1b4iA17 GLY 12 HA3 -0.03 0.14 0.43 -0.51 4.01 4.03 1b4iA17 ARG 13 H -1.98 0.07 -0.02 -0.55 8.46 5.98 1b4iA17 ARG 13 HA -0.35 0.08 0.55 -0.75 4.34 3.87 1b4iA17 ARG 13 HB2 -1.74 -0.04 0.16 -0.04 1.90 0.23 1b4iA17 ARG 13 HB3 -0.36 0.06 0.23 -0.04 1.80 1.69 1b4iA17 ARG 13 HG2 -0.32 -0.05 0.01 -0.04 1.67 1.27 1b4iA17 ARG 13 HG3 -0.25 0.03 0.06 -0.04 1.67 1.47 1b4iA17 ARG 13 HD2 -0.14 -0.05 0.13 -0.04 3.22 3.11 1b4iA17 ARG 13 HD3 -0.11 0.10 0.02 -0.04 3.22 3.19 1b4iA17 LYS 14 H -0.16 0.66 -0.28 -0.55 8.42 8.09 1b4iA17 LYS 14 HA 0.09 0.06 0.14 -0.75 4.32 3.85 1b4iA17 LYS 14 HB2 -0.02 0.06 0.12 -0.04 1.87 1.99 1b4iA17 LYS 14 HB3 0.02 0.02 0.08 -0.04 1.79 1.88 1b4iA17 LYS 14 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.44 1b4iA17 LYS 14 HG3 0.00 -0.10 -0.14 -0.04 1.46 1.18 1b4iA17 LYS 14 HD2 -0.01 0.02 0.06 -0.04 1.69 1.72 1b4iA17 LYS 14 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 1b4iA17 LYS 14 HE2 0.00 -0.02 0.05 -0.04 2.99 2.98 1b4iA17 LYS 14 HE3 0.01 -0.11 0.08 -0.04 2.99 2.93 1b4iA17 GLY 16 H -0.06 0.46 -0.25 -0.55 8.43 8.03 1b4iA17 GLY 16 HA2 -0.06 -0.26 0.27 -0.51 4.01 3.44 1b4iA17 GLY 16 HA3 -0.02 0.07 0.20 -0.51 4.01 3.75 1b4iA17 ASN 17 H -0.01 0.02 0.06 -0.55 8.53 8.06 1b4iA17 ASN 17 HA 0.00 -0.05 0.50 -0.75 4.76 4.46 1b4iA17 ASN 17 HB2 -0.00 0.00 0.15 -0.04 2.88 2.99 1b4iA17 ASN 17 HB3 -0.01 -0.17 0.02 -0.04 2.79 2.60 1b4iA17 ASN 17 HD21 0.01 0.39 -0.27 -0.04 7.03 7.11 1b4iA17 ASN 17 HD22 0.01 -0.03 -0.19 -0.04 7.74 7.49 1b4iA17 LYS 18 H 0.01 0.04 0.26 -0.55 8.42 8.17 1b4iA17 LYS 18 HA 0.02 0.21 0.81 -0.75 4.32 4.61 1b4iA17 LYS 18 HB2 0.01 0.01 0.19 -0.04 1.87 2.03 1b4iA17 LYS 18 HB3 0.01 0.01 0.18 -0.04 1.79 1.94 1b4iA17 LYS 18 HG2 0.01 0.04 -0.23 -0.04 1.46 1.23 1b4iA17 LYS 18 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1b4iA17 LYS 18 HD2 0.02 0.04 0.11 -0.04 1.69 1.82 1b4iA17 LYS 18 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 1b4iA17 LYS 18 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 1b4iA17 LYS 18 HE3 0.01 -0.02 0.07 -0.04 2.99 3.01 1b4iA17 PRO 19 HA 0.01 0.05 0.35 -0.51 4.44 4.34 1b4iA17 PRO 19 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 1b4iA17 PRO 19 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1b4iA17 PRO 19 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 1b4iA17 PRO 19 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1b4iA17 PRO 19 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 1b4iA17 PRO 19 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 1b4iA17 PRO 20 HA 0.00 0.26 0.72 -0.51 4.44 4.92 1b4iA17 PRO 20 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 1b4iA17 PRO 20 HB3 0.00 0.06 -0.04 -0.04 2.02 2.01 1b4iA17 PRO 20 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1b4iA17 PRO 20 HG3 0.00 0.06 -0.01 -0.04 2.03 2.04 1b4iA17 PRO 20 HD2 0.01 0.10 0.09 -0.04 3.68 3.83 1b4iA17 PRO 20 HD3 0.01 0.14 -0.14 -0.04 3.65 3.62 1b4iA17 LYS 22 H 0.00 0.19 0.02 -0.55 8.42 8.08 1b4iA17 LYS 22 HA 0.00 -0.11 0.44 -0.75 4.32 3.89 1b4iA17 LYS 22 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1b4iA17 LYS 22 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.80 1b4iA17 LYS 22 HG2 0.00 -0.04 -0.08 -0.04 1.46 1.30 1b4iA17 LYS 22 HG3 0.00 0.21 -0.27 -0.04 1.46 1.36 1b4iA17 LYS 22 HD2 0.00 0.10 -0.45 -0.04 1.69 1.30 1b4iA17 LYS 22 HD3 0.00 -0.12 -0.05 -0.04 1.68 1.47 1b4iA17 LYS 22 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1b4iA17 LYS 22 HE3 0.00 -0.07 -0.03 -0.04 2.99 2.85 1b4iA17 THR 23 H -0.00 0.07 0.21 -0.55 8.28 8.01 1b4iA17 THR 23 HA -0.01 0.20 0.87 -0.75 4.39 4.71 1b4iA17 THR 23 HB -0.00 -0.00 0.02 -0.04 4.32 4.30 1b4iA17 THR 23 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1b4iA17 CYS 24 H -0.00 -0.04 0.15 -0.55 8.50 8.06 1b4iA17 CYS 24 HA -0.01 0.10 0.29 -0.75 4.58 4.20 1b4iA17 CYS 24 HB2 -0.00 -0.09 0.03 -0.04 2.97 2.87 1b4iA17 CYS 24 HB3 -0.00 0.16 -0.08 -0.04 2.97 3.01 1b4iA17 LEU 25 H -0.01 -0.07 -0.59 -0.55 8.37 7.15 1b4iA17 LEU 25 HA -0.03 0.01 0.20 -0.75 4.35 3.77 1b4iA17 LEU 25 HB2 -0.02 0.10 -0.04 -0.04 1.64 1.64 1b4iA17 LEU 25 HB3 -0.03 -0.10 0.06 -0.04 1.64 1.53 1b4iA17 LEU 25 HG -0.02 -0.09 0.03 -0.04 1.64 1.52 1b4iA17 LEU 25 HD13 -0.01 0.06 -0.06 -0.04 0.93 0.88 1b4iA17 LEU 25 HD23 -0.05 -0.03 0.05 -0.04 0.89 0.83 1b4iA17 LYS 26 H -0.02 0.09 -0.08 -0.55 8.42 7.85 1b4iA17 LYS 26 HA -0.02 -0.02 0.25 -0.75 4.32 3.78 1b4iA17 LYS 26 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 1b4iA17 LYS 26 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.75 1b4iA17 LYS 26 HG2 -0.01 0.08 -1.08 -0.04 1.46 0.41 1b4iA17 LYS 26 HG3 -0.02 0.08 -0.16 -0.04 1.46 1.33 1b4iA17 LYS 26 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1b4iA17 LYS 26 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.52 1b4iA17 LYS 26 HE2 -0.01 0.23 -0.03 -0.04 2.99 3.14 1b4iA17 LYS 26 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.82 1b4iA17 GLU 27 H -0.03 -0.20 -0.58 -0.55 8.60 7.24 1b4iA17 GLU 27 HA -0.03 0.12 0.55 -0.75 4.29 4.18 1b4iA17 GLU 27 HB2 -0.03 0.20 -0.01 -0.04 2.09 2.21 1b4iA17 GLU 27 HB3 -0.05 -0.00 0.04 -0.04 1.99 1.93 1b4iA17 GLU 27 HG2 -0.06 -0.00 -0.20 -0.04 2.34 2.04 1b4iA17 GLU 27 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 1b4iA17 GLU 28 H -0.07 0.13 0.10 -0.55 8.60 8.21 1b4iA17 GLU 28 HA -0.06 0.18 0.64 -0.75 4.29 4.30 1b4iA17 GLU 28 HB2 -0.15 -0.06 0.12 -0.04 2.09 1.96 1b4iA17 GLU 28 HB3 -0.12 0.11 -0.03 -0.04 1.99 1.91 1b4iA17 GLU 28 HG2 -0.08 0.11 -0.09 -0.04 2.34 2.23 1b4iA17 GLU 28 HG3 -0.17 0.16 -0.49 -0.04 2.34 1.80 1b4iA17 MET 29 H -0.05 -0.13 -0.01 -0.55 8.47 7.73 1b4iA17 MET 29 HA -0.03 -0.02 0.26 -0.75 4.52 3.98 1b4iA17 MET 29 HB2 -0.03 0.07 -0.81 -0.04 2.15 1.35 1b4iA17 MET 29 HB3 -0.02 0.03 0.11 -0.04 2.03 2.11 1b4iA17 MET 29 HG2 -0.01 0.07 -0.05 -0.04 2.63 2.60 1b4iA17 MET 29 HG3 -0.02 0.01 0.06 -0.04 2.56 2.57 1b4iA17 MET 29 HE3 -0.02 0.07 -0.29 -0.04 2.10 1.81 1b4iA17 ALA 30 H -0.01 0.07 0.06 -0.55 8.40 7.96 1b4iA17 ALA 30 HA -0.01 0.05 0.20 -0.75 4.34 3.82 1b4iA17 ALA 30 HB3 -0.01 0.06 -0.06 -0.04 1.41 1.36