============================================================================= 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 -26.764 27.058 8.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA9 MET 1 HA 0.01 -0.07 0.15 -0.75 4.52 3.86 1b4iA9 MET 1 HB2 0.01 -0.04 0.03 -0.04 2.15 2.10 1b4iA9 MET 1 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.95 1b4iA9 MET 1 HG2 0.01 -0.00 0.02 -0.04 2.63 2.62 1b4iA9 MET 1 HG3 0.01 -0.02 0.07 -0.04 2.56 2.57 1b4iA9 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 1b4iA9 ILE 2 H 0.00 0.05 0.04 -0.55 8.25 7.80 1b4iA9 ILE 2 HA 0.00 0.11 0.55 -0.75 4.18 4.08 1b4iA9 ILE 2 HB 0.00 -0.03 0.22 -0.04 1.89 2.04 1b4iA9 ILE 2 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 1b4iA9 ILE 2 HG13 0.00 -0.02 0.04 -0.04 1.21 1.20 1b4iA9 ILE 2 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.91 1b4iA9 ILE 2 HD13 0.00 0.02 -0.03 -0.04 0.88 0.84 1b4iA9 SER 3 H -0.00 0.61 0.22 -0.55 8.46 8.74 1b4iA9 SER 3 HA -0.01 0.02 0.68 -0.75 4.49 4.43 1b4iA9 SER 3 HB2 -0.03 -0.10 -0.12 -0.04 3.95 3.66 1b4iA9 SER 3 HB3 -0.01 0.00 -0.24 -0.04 3.93 3.64 1b4iA9 SER 4 H -0.01 0.13 0.02 -0.55 8.46 8.05 1b4iA9 SER 4 HA -0.01 0.15 0.52 -0.75 4.49 4.40 1b4iA9 SER 4 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.05 1b4iA9 SER 4 HB3 -0.01 0.00 0.19 -0.04 3.93 4.07 1b4iA9 VAL 5 H -0.03 0.69 -0.29 -0.55 8.24 8.06 1b4iA9 VAL 5 HA -0.04 0.13 0.71 -0.75 4.13 4.18 1b4iA9 VAL 5 HB -0.07 0.13 -0.18 -0.04 2.12 1.96 1b4iA9 VAL 5 HG13 -0.06 -0.04 0.05 -0.04 0.97 0.88 1b4iA9 VAL 5 HG23 -0.03 0.04 -0.45 -0.04 0.95 0.47 1b4iA9 CYS 6 H -0.09 0.08 0.11 -0.55 8.50 8.05 1b4iA9 CYS 6 HA -0.10 0.10 0.43 -0.75 4.58 4.25 1b4iA9 CYS 6 HB2 -0.16 -0.16 0.22 -0.04 2.97 2.83 1b4iA9 CYS 6 HB3 -0.17 -0.02 0.08 -0.04 2.97 2.82 1b4iA9 VAL 7 H -0.28 -0.02 -0.01 -0.55 8.24 7.37 1b4iA9 VAL 7 HA -1.07 0.00 0.41 -0.75 4.13 2.72 1b4iA9 VAL 7 HB -0.16 0.03 -0.01 -0.04 2.12 1.94 1b4iA9 VAL 7 HG13 -0.08 0.02 -0.03 -0.04 0.97 0.84 1b4iA9 VAL 7 HG23 -0.20 -0.02 0.03 -0.04 0.95 0.71 1b4iA9 SER 8 H -0.05 0.04 0.12 -0.55 8.46 8.02 1b4iA9 SER 8 HA 0.05 0.02 0.31 -0.75 4.49 4.11 1b4iA9 SER 8 HB2 -0.02 -0.13 -0.10 -0.04 3.95 3.66 1b4iA9 SER 8 HB3 -0.05 0.14 -0.38 -0.04 3.93 3.60 1b4iA9 SER 9 H 0.06 -0.17 -0.37 -0.55 8.46 7.44 1b4iA9 SER 9 HA 0.06 0.11 0.66 -0.75 4.49 4.56 1b4iA9 SER 9 HB2 -0.04 0.17 -0.33 -0.04 3.95 3.71 1b4iA9 SER 9 HB3 0.01 -0.12 0.06 -0.04 3.93 3.84 1b4iA9 TYR 10 H 0.12 0.59 0.26 -0.55 8.29 8.71 1b4iA9 TYR 10 HA 0.00 0.08 0.42 -0.75 4.56 4.30 1b4iA9 TYR 10 HB2 0.00 -0.07 0.18 -0.04 3.06 3.13 1b4iA9 TYR 10 HB3 0.00 0.09 0.22 -0.04 2.98 3.25 1b4iA9 TYR 10 HD2 0.00 0.01 -0.06 -0.04 7.15 7.06 1b4iA9 TYR 10 HE2 0.00 -0.01 -0.12 -0.04 6.85 6.68 1b4iA9 ARG 11 H -0.02 0.12 0.16 -0.55 8.46 8.18 1b4iA9 ARG 11 HA -0.06 0.15 0.45 -0.75 4.34 4.12 1b4iA9 ARG 11 HB2 -0.11 -0.02 0.09 -0.04 1.90 1.82 1b4iA9 ARG 11 HB3 -0.09 -0.00 0.11 -0.04 1.80 1.78 1b4iA9 ARG 11 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 1b4iA9 ARG 11 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.67 1b4iA9 ARG 11 HD2 -0.03 -0.02 0.05 -0.04 3.22 3.17 1b4iA9 ARG 11 HD3 -0.02 0.04 0.03 -0.04 3.22 3.23 1b4iA9 GLY 12 H -1.22 0.01 -0.44 -0.55 8.43 6.24 1b4iA9 GLY 12 HA2 -0.69 0.05 0.23 -0.51 4.01 3.09 1b4iA9 GLY 12 HA3 -0.35 0.21 0.74 -0.51 4.01 4.10 1b4iA9 ARG 13 H -0.17 0.21 0.09 -0.55 8.46 8.04 1b4iA9 ARG 13 HA 0.17 -0.06 0.25 -0.75 4.34 3.95 1b4iA9 ARG 13 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 1b4iA9 ARG 13 HB3 0.04 0.25 -0.05 -0.04 1.80 1.99 1b4iA9 ARG 13 HG2 0.09 0.10 0.05 -0.04 1.67 1.88 1b4iA9 ARG 13 HG3 0.27 -0.11 0.05 -0.04 1.67 1.83 1b4iA9 ARG 13 HD2 0.19 -0.05 0.05 -0.04 3.22 3.37 1b4iA9 ARG 13 HD3 0.04 0.01 0.07 -0.04 3.22 3.30 1b4iA9 LYS 14 H -0.15 -0.03 -0.78 -0.55 8.42 6.90 1b4iA9 LYS 14 HA -0.04 0.05 0.09 -0.75 4.32 3.66 1b4iA9 LYS 14 HB2 -0.11 0.05 -0.09 -0.04 1.87 1.68 1b4iA9 LYS 14 HB3 -0.05 0.03 0.02 -0.04 1.79 1.74 1b4iA9 LYS 14 HG2 -0.06 0.03 -0.02 -0.04 1.46 1.37 1b4iA9 LYS 14 HG3 -0.08 -0.12 -0.06 -0.04 1.46 1.15 1b4iA9 LYS 14 HD2 -0.18 -0.02 -0.23 -0.04 1.69 1.22 1b4iA9 LYS 14 HD3 -0.09 0.04 -0.05 -0.04 1.68 1.54 1b4iA9 LYS 14 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 1b4iA9 LYS 14 HE3 -0.10 -0.16 0.05 -0.04 2.99 2.73 1b4iA9 GLY 16 H 0.04 0.21 -0.12 -0.55 8.43 8.01 1b4iA9 GLY 16 HA2 0.11 -0.08 0.23 -0.51 4.01 3.76 1b4iA9 GLY 16 HA3 0.23 -0.16 0.27 -0.51 4.01 3.84 1b4iA9 ASN 17 H 0.10 0.01 0.12 -0.55 8.53 8.22 1b4iA9 ASN 17 HA 0.03 -0.00 0.77 -0.75 4.76 4.81 1b4iA9 ASN 17 HB2 0.04 -0.15 0.10 -0.04 2.88 2.83 1b4iA9 ASN 17 HB3 0.03 0.30 -0.06 -0.04 2.79 3.01 1b4iA9 ASN 17 HD21 0.02 0.43 0.01 -0.04 7.03 7.45 1b4iA9 ASN 17 HD22 0.01 0.13 -0.13 -0.04 7.74 7.72 1b4iA9 LYS 18 H 0.02 0.15 0.22 -0.55 8.42 8.25 1b4iA9 LYS 18 HA 0.02 0.05 0.60 -0.75 4.32 4.23 1b4iA9 LYS 18 HB2 0.01 0.19 0.14 -0.04 1.87 2.17 1b4iA9 LYS 18 HB3 0.00 -0.06 0.10 -0.04 1.79 1.80 1b4iA9 LYS 18 HG2 -0.01 -0.17 -0.23 -0.04 1.46 1.01 1b4iA9 LYS 18 HG3 0.01 0.23 -0.46 -0.04 1.46 1.19 1b4iA9 LYS 18 HD2 -0.00 -0.09 0.05 -0.04 1.69 1.60 1b4iA9 LYS 18 HD3 -0.01 0.19 0.08 -0.04 1.68 1.90 1b4iA9 LYS 18 HE2 0.01 -0.12 0.24 -0.04 2.99 3.07 1b4iA9 LYS 18 HE3 0.00 -0.11 0.12 -0.04 2.99 2.96 1b4iA9 PRO 19 HA 0.01 0.04 0.32 -0.51 4.44 4.30 1b4iA9 PRO 19 HB2 0.00 0.01 0.02 -0.04 2.28 2.28 1b4iA9 PRO 19 HB3 0.01 -0.01 0.10 -0.04 2.02 2.07 1b4iA9 PRO 19 HG2 0.00 0.04 0.04 -0.04 2.03 2.08 1b4iA9 PRO 19 HG3 0.00 0.00 0.06 -0.04 2.03 2.05 1b4iA9 PRO 19 HD2 0.00 0.09 0.17 -0.04 3.68 3.90 1b4iA9 PRO 19 HD3 0.01 0.06 0.13 -0.04 3.65 3.80 1b4iA9 PRO 20 HA 0.00 0.25 0.70 -0.51 4.44 4.89 1b4iA9 PRO 20 HB2 0.00 0.02 0.06 -0.04 2.28 2.33 1b4iA9 PRO 20 HB3 0.00 0.06 -0.06 -0.04 2.02 1.98 1b4iA9 PRO 20 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1b4iA9 PRO 20 HG3 0.00 0.04 -0.05 -0.04 2.03 1.99 1b4iA9 PRO 20 HD2 0.00 0.08 0.02 -0.04 3.68 3.75 1b4iA9 PRO 20 HD3 0.00 0.14 -0.25 -0.04 3.65 3.50 1b4iA9 LYS 22 H 0.01 0.17 0.00 -0.55 8.42 8.05 1b4iA9 LYS 22 HA 0.02 -0.16 0.39 -0.75 4.32 3.82 1b4iA9 LYS 22 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 1b4iA9 LYS 22 HB3 0.01 0.12 0.10 -0.04 1.79 1.98 1b4iA9 LYS 22 HG2 0.02 0.03 -0.17 -0.04 1.46 1.29 1b4iA9 LYS 22 HG3 0.01 0.11 -0.64 -0.04 1.46 0.91 1b4iA9 LYS 22 HD2 0.01 0.05 -0.21 -0.04 1.69 1.49 1b4iA9 LYS 22 HD3 0.01 -0.09 -0.03 -0.04 1.68 1.52 1b4iA9 LYS 22 HE2 0.01 0.02 -0.13 -0.04 2.99 2.84 1b4iA9 LYS 22 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1b4iA9 THR 23 H 0.01 0.11 0.18 -0.55 8.28 8.03 1b4iA9 THR 23 HA 0.01 0.23 0.80 -0.75 4.39 4.68 1b4iA9 THR 23 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 1b4iA9 THR 23 HG23 0.01 0.01 0.00 -0.04 1.22 1.19 1b4iA9 CYS 24 H 0.02 -0.03 0.06 -0.55 8.50 8.01 1b4iA9 CYS 24 HA 0.02 0.12 0.47 -0.75 4.58 4.43 1b4iA9 CYS 24 HB2 0.03 0.17 0.16 -0.04 2.97 3.29 1b4iA9 CYS 24 HB3 0.03 0.01 0.08 -0.04 2.97 3.05 1b4iA9 LEU 25 H 0.04 0.03 -0.29 -0.55 8.37 7.60 1b4iA9 LEU 25 HA 0.03 0.12 0.42 -0.75 4.35 4.17 1b4iA9 LEU 25 HB2 0.06 -0.13 0.17 -0.04 1.64 1.70 1b4iA9 LEU 25 HB3 0.02 -0.03 0.18 -0.04 1.64 1.77 1b4iA9 LEU 25 HG 0.11 0.11 0.09 -0.04 1.64 1.91 1b4iA9 LEU 25 HD13 0.02 -0.05 0.06 -0.04 0.93 0.92 1b4iA9 LEU 25 HD23 -0.02 0.00 0.05 -0.04 0.89 0.88 1b4iA9 LYS 26 H 0.02 0.05 -0.05 -0.55 8.42 7.89 1b4iA9 LYS 26 HA 0.01 0.10 0.23 -0.75 4.32 3.90 1b4iA9 LYS 26 HB2 0.01 -0.03 -0.78 -0.04 1.87 1.03 1b4iA9 LYS 26 HB3 0.00 0.08 0.06 -0.04 1.79 1.89 1b4iA9 LYS 26 HG2 0.00 -0.03 0.04 -0.04 1.46 1.44 1b4iA9 LYS 26 HG3 0.01 0.09 0.00 -0.04 1.46 1.52 1b4iA9 LYS 26 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1b4iA9 LYS 26 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1b4iA9 LYS 26 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1b4iA9 LYS 26 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 1b4iA9 GLU 27 H -0.01 -0.18 -0.42 -0.55 8.60 7.45 1b4iA9 GLU 27 HA -0.01 0.26 0.77 -0.75 4.29 4.56 1b4iA9 GLU 27 HB2 -0.03 -0.23 0.13 -0.04 2.09 1.92 1b4iA9 GLU 27 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.98 1b4iA9 GLU 27 HG2 -0.00 0.38 -0.16 -0.04 2.34 2.51 1b4iA9 GLU 27 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 1b4iA9 GLU 28 H -0.04 -0.09 0.15 -0.55 8.60 8.08 1b4iA9 GLU 28 HA -0.02 0.28 0.81 -0.75 4.29 4.61 1b4iA9 GLU 28 HB2 -0.03 0.07 0.06 -0.04 2.09 2.15 1b4iA9 GLU 28 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 1b4iA9 GLU 28 HG2 -0.05 0.10 -0.27 -0.04 2.34 2.08 1b4iA9 GLU 28 HG3 -0.06 0.05 -0.04 -0.04 2.34 2.24 1b4iA9 MET 29 H -0.03 -0.14 0.11 -0.55 8.47 7.87 1b4iA9 MET 29 HA -0.01 0.22 0.79 -0.75 4.52 4.77 1b4iA9 MET 29 HB2 -0.02 -0.13 0.12 -0.04 2.15 2.08 1b4iA9 MET 29 HB3 0.01 0.06 -0.01 -0.04 2.03 2.05 1b4iA9 MET 29 HG2 -0.01 0.12 -0.04 -0.04 2.63 2.66 1b4iA9 MET 29 HG3 -0.04 -0.07 -0.09 -0.04 2.56 2.32 1b4iA9 MET 29 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 1b4iA9 ALA 30 H 0.00 0.15 0.02 -0.55 8.40 8.02 1b4iA9 ALA 30 HA 0.01 0.21 0.60 -0.75 4.34 4.41 1b4iA9 ALA 30 HB3 0.00 0.04 -0.02 -0.04 1.41 1.39