============================================================================= 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 -28.107 29.466 4.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA16 MET 1 HA 0.03 -0.05 0.17 -0.75 4.52 3.91 1b4iA16 MET 1 HB2 0.04 -0.00 0.00 -0.04 2.15 2.14 1b4iA16 MET 1 HB3 0.07 -0.01 -0.15 -0.04 2.03 1.89 1b4iA16 MET 1 HG2 0.04 -0.02 0.00 -0.04 2.63 2.61 1b4iA16 MET 1 HG3 0.03 -0.02 0.05 -0.04 2.56 2.58 1b4iA16 MET 1 HE3 0.02 -0.00 0.00 -0.04 2.10 2.08 1b4iA16 ILE 2 H 0.04 0.10 0.07 -0.55 8.25 7.91 1b4iA16 ILE 2 HA 0.05 0.17 0.72 -0.75 4.18 4.36 1b4iA16 ILE 2 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 1b4iA16 ILE 2 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.34 1b4iA16 ILE 2 HG13 0.02 0.02 -0.01 -0.04 1.21 1.19 1b4iA16 ILE 2 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.79 1b4iA16 ILE 2 HD13 0.02 0.03 -0.04 -0.04 0.88 0.85 1b4iA16 SER 3 H 0.06 0.24 0.05 -0.55 8.46 8.26 1b4iA16 SER 3 HA 0.34 0.06 0.56 -0.75 4.49 4.69 1b4iA16 SER 3 HB2 0.01 0.06 0.13 -0.04 3.95 4.12 1b4iA16 SER 3 HB3 -0.05 -0.02 0.20 -0.04 3.93 4.02 1b4iA16 SER 4 H 0.21 0.39 -0.52 -0.55 8.46 7.99 1b4iA16 SER 4 HA 0.15 0.13 0.69 -0.75 4.49 4.71 1b4iA16 SER 4 HB2 0.06 -0.06 -0.20 -0.04 3.95 3.71 1b4iA16 SER 4 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 1b4iA16 VAL 5 H 0.26 0.34 0.04 -0.55 8.24 8.32 1b4iA16 VAL 5 HA -0.06 0.17 0.84 -0.75 4.13 4.32 1b4iA16 VAL 5 HB -0.65 -0.01 -0.01 -0.04 2.12 1.41 1b4iA16 VAL 5 HG13 -0.16 -0.01 0.07 -0.04 0.97 0.82 1b4iA16 VAL 5 HG23 -0.19 0.05 -0.27 -0.04 0.95 0.49 1b4iA16 CYS 6 H -0.06 0.12 0.12 -0.55 8.50 8.14 1b4iA16 CYS 6 HA 0.00 0.10 0.31 -0.75 4.58 4.24 1b4iA16 CYS 6 HB2 -0.04 -0.08 0.11 -0.04 2.97 2.92 1b4iA16 CYS 6 HB3 -0.02 0.03 0.02 -0.04 2.97 2.96 1b4iA16 VAL 7 H -0.14 -0.13 -0.53 -0.55 8.24 6.90 1b4iA16 VAL 7 HA -0.01 0.05 0.40 -0.75 4.13 3.81 1b4iA16 VAL 7 HB -0.31 -0.03 -0.06 -0.04 2.12 1.69 1b4iA16 VAL 7 HG13 0.00 -0.05 0.05 -0.04 0.97 0.94 1b4iA16 VAL 7 HG23 -0.14 0.01 -0.01 -0.04 0.95 0.76 1b4iA16 SER 8 H 0.07 0.06 0.12 -0.55 8.46 8.16 1b4iA16 SER 8 HA 0.18 0.38 0.88 -0.75 4.49 5.18 1b4iA16 SER 8 HB2 0.06 0.05 -0.01 -0.04 3.95 4.00 1b4iA16 SER 8 HB3 0.05 -0.10 0.13 -0.04 3.93 3.97 1b4iA16 SER 9 H 0.25 -0.08 -0.14 -0.55 8.46 7.95 1b4iA16 SER 9 HA 0.06 0.24 0.87 -0.75 4.49 4.91 1b4iA16 SER 9 HB2 0.06 0.03 -0.02 -0.04 3.95 3.99 1b4iA16 SER 9 HB3 0.06 0.02 -0.02 -0.04 3.93 3.95 1b4iA16 TYR 10 H 0.44 -0.09 -0.03 -0.55 8.29 8.06 1b4iA16 TYR 10 HA 0.00 0.08 0.28 -0.75 4.56 4.17 1b4iA16 TYR 10 HB2 0.00 0.01 0.07 -0.04 3.06 3.09 1b4iA16 TYR 10 HB3 0.00 -0.00 0.06 -0.04 2.98 2.99 1b4iA16 TYR 10 HD2 0.00 -0.11 -0.22 -0.04 7.15 6.78 1b4iA16 TYR 10 HE2 0.00 0.29 -0.11 -0.04 6.85 6.98 1b4iA16 ARG 11 H -0.02 0.11 0.08 -0.55 8.46 8.08 1b4iA16 ARG 11 HA -0.14 0.10 0.35 -0.75 4.34 3.89 1b4iA16 ARG 11 HB2 -0.05 -0.03 0.12 -0.04 1.90 1.90 1b4iA16 ARG 11 HB3 -0.15 0.02 -0.05 -0.04 1.80 1.58 1b4iA16 ARG 11 HG2 -0.05 0.01 0.07 -0.04 1.67 1.66 1b4iA16 ARG 11 HG3 -0.03 0.03 0.02 -0.04 1.67 1.64 1b4iA16 ARG 11 HD2 -0.10 0.01 0.08 -0.04 3.22 3.17 1b4iA16 ARG 11 HD3 -0.05 0.02 0.02 -0.04 3.22 3.17 1b4iA16 GLY 12 H -1.22 0.01 -0.40 -0.55 8.43 6.29 1b4iA16 GLY 12 HA2 -0.30 0.12 0.57 -0.51 4.01 3.89 1b4iA16 GLY 12 HA3 -0.49 -0.01 0.27 -0.51 4.01 3.27 1b4iA16 ARG 13 H -0.34 0.53 -0.58 -0.55 8.46 7.51 1b4iA16 ARG 13 HA 0.02 -0.16 -0.01 -0.75 4.34 3.44 1b4iA16 ARG 13 HB2 -0.08 -0.06 0.02 -0.04 1.90 1.74 1b4iA16 ARG 13 HB3 -0.02 0.02 -0.02 -0.04 1.80 1.74 1b4iA16 ARG 13 HG2 -0.01 -0.23 -0.67 -0.04 1.67 0.72 1b4iA16 ARG 13 HG3 -0.10 0.06 -0.13 -0.04 1.67 1.47 1b4iA16 ARG 13 HD2 -0.01 -0.09 0.04 -0.04 3.22 3.12 1b4iA16 ARG 13 HD3 0.01 0.05 0.18 -0.04 3.22 3.42 1b4iA16 LYS 14 H -0.09 -0.05 -0.79 -0.55 8.42 6.94 1b4iA16 LYS 14 HA -0.00 0.11 0.12 -0.75 4.32 3.80 1b4iA16 LYS 14 HB2 -0.00 -0.10 -0.16 -0.04 1.87 1.56 1b4iA16 LYS 14 HB3 0.00 0.25 -0.80 -0.04 1.79 1.20 1b4iA16 LYS 14 HG2 -0.07 -0.08 -0.04 -0.04 1.46 1.23 1b4iA16 LYS 14 HG3 -0.03 -0.10 0.05 -0.04 1.46 1.34 1b4iA16 LYS 14 HD2 -0.02 0.07 -0.02 -0.04 1.69 1.69 1b4iA16 LYS 14 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.53 1b4iA16 LYS 14 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.89 1b4iA16 LYS 14 HE3 -0.02 -0.12 0.06 -0.04 2.99 2.86 1b4iA16 GLY 16 H 0.07 0.06 -0.07 -0.55 8.43 7.94 1b4iA16 GLY 16 HA2 0.06 -0.03 0.30 -0.51 4.01 3.83 1b4iA16 GLY 16 HA3 0.07 -0.08 0.08 -0.51 4.01 3.57 1b4iA16 ASN 17 H 0.03 0.15 0.00 -0.55 8.53 8.16 1b4iA16 ASN 17 HA 0.02 -0.04 0.58 -0.75 4.76 4.56 1b4iA16 ASN 17 HB2 0.01 -0.02 0.06 -0.04 2.88 2.90 1b4iA16 ASN 17 HB3 0.01 0.15 0.07 -0.04 2.79 2.98 1b4iA16 ASN 17 HD21 0.01 -0.16 0.02 -0.04 7.03 6.86 1b4iA16 ASN 17 HD22 0.01 0.24 -0.10 -0.04 7.74 7.85 1b4iA16 LYS 18 H 0.02 0.22 0.20 -0.55 8.42 8.30 1b4iA16 LYS 18 HA 0.01 0.02 0.27 -0.75 4.32 3.87 1b4iA16 LYS 18 HB2 0.01 0.06 0.17 -0.04 1.87 2.07 1b4iA16 LYS 18 HB3 0.01 0.01 0.12 -0.04 1.79 1.88 1b4iA16 LYS 18 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 1b4iA16 LYS 18 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1b4iA16 LYS 18 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 1b4iA16 LYS 18 HD3 0.00 -0.05 0.01 -0.04 1.68 1.61 1b4iA16 LYS 18 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 1b4iA16 LYS 18 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 1b4iA16 PRO 19 HA 0.00 0.07 0.34 -0.51 4.44 4.35 1b4iA16 PRO 19 HB2 0.00 -0.00 0.02 -0.04 2.28 2.25 1b4iA16 PRO 19 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 1b4iA16 PRO 19 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1b4iA16 PRO 19 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 1b4iA16 PRO 19 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1b4iA16 PRO 19 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 1b4iA16 PRO 20 HA 0.00 0.26 0.74 -0.51 4.44 4.93 1b4iA16 PRO 20 HB2 0.00 0.02 0.06 -0.04 2.28 2.33 1b4iA16 PRO 20 HB3 0.00 0.05 -0.06 -0.04 2.02 1.98 1b4iA16 PRO 20 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1b4iA16 PRO 20 HG3 0.00 0.04 -0.03 -0.04 2.03 2.00 1b4iA16 PRO 20 HD2 0.00 0.06 0.01 -0.04 3.68 3.71 1b4iA16 PRO 20 HD3 0.00 0.14 -0.20 -0.04 3.65 3.55 1b4iA16 LYS 22 H 0.00 0.17 -0.03 -0.55 8.42 8.01 1b4iA16 LYS 22 HA 0.01 -0.10 0.27 -0.75 4.32 3.74 1b4iA16 LYS 22 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 1b4iA16 LYS 22 HB3 0.01 -0.15 0.08 -0.04 1.79 1.68 1b4iA16 LYS 22 HG2 0.01 0.10 -0.30 -0.04 1.46 1.22 1b4iA16 LYS 22 HG3 0.01 0.02 -0.51 -0.04 1.46 0.94 1b4iA16 LYS 22 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 1b4iA16 LYS 22 HD3 0.01 -0.19 -0.02 -0.04 1.68 1.43 1b4iA16 LYS 22 HE2 0.01 0.09 -0.09 -0.04 2.99 2.95 1b4iA16 LYS 22 HE3 0.00 -0.08 -0.03 -0.04 2.99 2.84 1b4iA16 THR 23 H 0.01 0.12 0.17 -0.55 8.28 8.03 1b4iA16 THR 23 HA 0.00 0.22 0.77 -0.75 4.39 4.63 1b4iA16 THR 23 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 1b4iA16 THR 23 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1b4iA16 CYS 24 H 0.01 -0.08 0.04 -0.55 8.50 7.93 1b4iA16 CYS 24 HA 0.01 0.17 0.37 -0.75 4.58 4.38 1b4iA16 CYS 24 HB2 0.02 -0.15 -0.14 -0.04 2.97 2.66 1b4iA16 CYS 24 HB3 0.03 0.10 0.08 -0.04 2.97 3.13 1b4iA16 LEU 25 H 0.02 -0.02 -0.42 -0.55 8.37 7.39 1b4iA16 LEU 25 HA -0.00 0.10 0.38 -0.75 4.35 4.07 1b4iA16 LEU 25 HB2 0.01 -0.10 0.06 -0.04 1.64 1.57 1b4iA16 LEU 25 HB3 0.00 -0.05 0.08 -0.04 1.64 1.64 1b4iA16 LEU 25 HG 0.02 -0.08 -0.02 -0.04 1.64 1.52 1b4iA16 LEU 25 HD13 0.03 0.03 0.11 -0.04 0.93 1.05 1b4iA16 LEU 25 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.88 1b4iA16 LYS 26 H 0.00 0.01 -0.08 -0.55 8.42 7.80 1b4iA16 LYS 26 HA 0.00 0.03 0.27 -0.75 4.32 3.87 1b4iA16 LYS 26 HB2 0.00 -0.01 -0.75 -0.04 1.87 1.07 1b4iA16 LYS 26 HB3 -0.00 0.07 0.06 -0.04 1.79 1.88 1b4iA16 LYS 26 HG2 0.00 -0.06 0.09 -0.04 1.46 1.45 1b4iA16 LYS 26 HG3 0.00 0.19 0.10 -0.04 1.46 1.71 1b4iA16 LYS 26 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 1b4iA16 LYS 26 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 1b4iA16 LYS 26 HE2 0.00 -0.02 0.05 -0.04 2.99 2.99 1b4iA16 LYS 26 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 1b4iA16 GLU 27 H -0.00 -0.19 -0.49 -0.55 8.60 7.37 1b4iA16 GLU 27 HA -0.01 0.20 0.78 -0.75 4.29 4.51 1b4iA16 GLU 27 HB2 -0.01 0.04 -0.04 -0.04 2.09 2.03 1b4iA16 GLU 27 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.91 1b4iA16 GLU 27 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 1b4iA16 GLU 27 HG3 -0.01 0.26 -0.02 -0.04 2.34 2.53 1b4iA16 GLU 28 H -0.01 0.08 0.10 -0.55 8.60 8.23 1b4iA16 GLU 28 HA -0.01 0.19 0.63 -0.75 4.29 4.35 1b4iA16 GLU 28 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 1b4iA16 GLU 28 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 1b4iA16 GLU 28 HG2 -0.01 -0.13 0.09 -0.04 2.34 2.24 1b4iA16 GLU 28 HG3 -0.01 0.02 -0.26 -0.04 2.34 2.05 1b4iA16 MET 29 H -0.00 -0.09 -0.05 -0.55 8.47 7.78 1b4iA16 MET 29 HA 0.00 0.24 0.75 -0.75 4.52 4.76 1b4iA16 MET 29 HB2 0.01 -0.10 -0.03 -0.04 2.15 1.99 1b4iA16 MET 29 HB3 0.01 0.05 -0.04 -0.04 2.03 2.00 1b4iA16 MET 29 HG2 0.01 0.04 0.05 -0.04 2.63 2.69 1b4iA16 MET 29 HG3 0.01 0.11 -0.21 -0.04 2.56 2.43 1b4iA16 MET 29 HE3 0.02 0.00 -0.05 -0.04 2.10 2.03 1b4iA16 ALA 30 H 0.01 0.22 0.01 -0.55 8.40 8.09 1b4iA16 ALA 30 HA 0.00 0.22 0.65 -0.75 4.34 4.46 1b4iA16 ALA 30 HB3 0.00 0.04 -0.02 -0.04 1.41 1.39