============================================================================= 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 -29.995 25.491 5.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA1 MET 1 HA 0.01 -0.03 0.13 -0.75 4.52 3.87 1b4iA1 MET 1 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.07 1b4iA1 MET 1 HB3 0.01 0.03 -0.09 -0.04 2.03 1.93 1b4iA1 MET 1 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 1b4iA1 MET 1 HG3 0.00 0.01 0.01 -0.04 2.56 2.53 1b4iA1 MET 1 HE3 0.01 0.03 0.03 -0.04 2.10 2.13 1b4iA1 ILE 2 H 0.01 0.13 0.03 -0.55 8.25 7.87 1b4iA1 ILE 2 HA 0.01 0.14 0.82 -0.75 4.18 4.39 1b4iA1 ILE 2 HB 0.02 0.01 0.09 -0.04 1.89 1.96 1b4iA1 ILE 2 HG12 0.01 -0.06 -0.20 -0.04 1.49 1.21 1b4iA1 ILE 2 HG13 0.01 0.00 -0.04 -0.04 1.21 1.15 1b4iA1 ILE 2 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.73 1b4iA1 ILE 2 HD13 0.01 0.04 -0.05 -0.04 0.88 0.83 1b4iA1 SER 3 H 0.01 0.15 0.08 -0.55 8.46 8.15 1b4iA1 SER 3 HA 0.01 0.01 0.34 -0.75 4.49 4.09 1b4iA1 SER 3 HB2 0.01 -0.04 0.19 -0.04 3.95 4.07 1b4iA1 SER 3 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 1b4iA1 SER 4 H 0.01 0.14 0.24 -0.55 8.46 8.30 1b4iA1 SER 4 HA 0.01 0.12 0.77 -0.75 4.49 4.64 1b4iA1 SER 4 HB2 0.02 0.19 0.05 -0.04 3.95 4.16 1b4iA1 SER 4 HB3 0.03 -0.25 0.11 -0.04 3.93 3.77 1b4iA1 VAL 5 H 0.02 0.04 0.09 -0.55 8.24 7.84 1b4iA1 VAL 5 HA 0.01 0.19 0.68 -0.75 4.13 4.25 1b4iA1 VAL 5 HB 0.01 0.04 0.09 -0.04 2.12 2.22 1b4iA1 VAL 5 HG13 0.02 -0.00 0.05 -0.04 0.97 1.00 1b4iA1 VAL 5 HG23 0.01 0.04 0.12 -0.04 0.95 1.07 1b4iA1 CYS 6 H 0.00 0.09 0.15 -0.55 8.50 8.19 1b4iA1 CYS 6 HA -0.01 0.08 0.36 -0.75 4.58 4.26 1b4iA1 CYS 6 HB2 0.00 -0.08 0.15 -0.04 2.97 3.00 1b4iA1 CYS 6 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96 1b4iA1 VAL 7 H 0.01 -0.06 -0.22 -0.55 8.24 7.43 1b4iA1 VAL 7 HA -0.06 0.09 0.45 -0.75 4.13 3.86 1b4iA1 VAL 7 HB 0.07 -0.02 0.01 -0.04 2.12 2.13 1b4iA1 VAL 7 HG13 0.13 -0.03 -0.00 -0.04 0.97 1.03 1b4iA1 VAL 7 HG23 0.04 0.02 -0.00 -0.04 0.95 0.97 1b4iA1 SER 8 H -0.10 0.10 0.12 -0.55 8.46 8.03 1b4iA1 SER 8 HA 0.00 0.27 0.55 -0.75 4.49 4.56 1b4iA1 SER 8 HB2 -0.06 0.06 0.10 -0.04 3.95 4.01 1b4iA1 SER 8 HB3 -0.06 -0.10 0.11 -0.04 3.93 3.84 1b4iA1 SER 9 H 0.11 0.03 -0.65 -0.55 8.46 7.40 1b4iA1 SER 9 HA 0.10 0.00 0.23 -0.75 4.49 4.07 1b4iA1 SER 9 HB2 0.05 0.15 -0.66 -0.04 3.95 3.44 1b4iA1 SER 9 HB3 0.05 -0.01 0.15 -0.04 3.93 4.08 1b4iA1 TYR 10 H 0.45 -0.16 -0.58 -0.55 8.29 7.45 1b4iA1 TYR 10 HA 0.00 0.15 0.34 -0.75 4.56 4.29 1b4iA1 TYR 10 HB2 0.00 0.04 0.12 -0.04 3.06 3.18 1b4iA1 TYR 10 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 1b4iA1 TYR 10 HD2 0.00 0.02 -0.05 -0.04 7.15 7.08 1b4iA1 TYR 10 HE2 0.00 0.04 -0.13 -0.04 6.85 6.72 1b4iA1 ARG 11 H -0.02 0.16 0.16 -0.55 8.46 8.21 1b4iA1 ARG 11 HA -0.13 0.11 0.38 -0.75 4.34 3.94 1b4iA1 ARG 11 HB2 -0.06 -0.05 0.22 -0.04 1.90 1.97 1b4iA1 ARG 11 HB3 -0.12 0.15 0.02 -0.04 1.80 1.81 1b4iA1 ARG 11 HG2 -0.05 -0.01 0.10 -0.04 1.67 1.67 1b4iA1 ARG 11 HG3 -0.03 -0.02 0.07 -0.04 1.67 1.65 1b4iA1 ARG 11 HD2 -0.08 0.13 0.07 -0.04 3.22 3.31 1b4iA1 ARG 11 HD3 -0.04 -0.05 0.04 -0.04 3.22 3.13 1b4iA1 GLY 12 H -1.13 0.12 -0.48 -0.55 8.43 6.40 1b4iA1 GLY 12 HA2 -0.35 0.01 0.33 -0.51 4.01 3.49 1b4iA1 GLY 12 HA3 -0.75 0.02 -0.01 -0.51 4.01 2.75 1b4iA1 ARG 13 H -0.39 0.52 -0.88 -0.55 8.46 7.15 1b4iA1 ARG 13 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 1b4iA1 ARG 13 HB2 -0.10 0.16 0.00 -0.04 1.90 1.91 1b4iA1 ARG 13 HB3 -0.02 -0.03 0.15 -0.04 1.80 1.86 1b4iA1 ARG 13 HG2 0.17 -0.16 -0.17 -0.04 1.67 1.47 1b4iA1 ARG 13 HG3 0.03 0.24 -0.30 -0.04 1.67 1.61 1b4iA1 ARG 13 HD2 0.05 0.01 0.02 -0.04 3.22 3.26 1b4iA1 ARG 13 HD3 0.10 -0.18 -0.02 -0.04 3.22 3.09 1b4iA1 LYS 14 H -0.10 0.23 -1.00 -0.55 8.42 7.00 1b4iA1 LYS 14 HA -0.03 0.22 0.42 -0.75 4.32 4.18 1b4iA1 LYS 14 HB2 -0.02 -0.34 -0.89 -0.04 1.87 0.57 1b4iA1 LYS 14 HB3 -0.03 0.25 -0.19 -0.04 1.79 1.79 1b4iA1 LYS 14 HG2 -0.12 -0.22 -0.21 -0.04 1.46 0.87 1b4iA1 LYS 14 HG3 -0.06 0.26 0.02 -0.04 1.46 1.64 1b4iA1 LYS 14 HD2 -0.05 0.03 -0.25 -0.04 1.69 1.38 1b4iA1 LYS 14 HD3 -0.12 -0.02 -0.26 -0.04 1.68 1.24 1b4iA1 LYS 14 HE2 -0.05 0.09 -0.02 -0.04 2.99 2.97 1b4iA1 LYS 14 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.82 1b4iA1 GLY 16 H 0.03 0.03 -0.03 -0.55 8.43 7.92 1b4iA1 GLY 16 HA2 0.06 -0.12 0.26 -0.51 4.01 3.69 1b4iA1 GLY 16 HA3 0.06 0.06 0.15 -0.51 4.01 3.77 1b4iA1 ASN 17 H 0.03 0.10 0.06 -0.55 8.53 8.18 1b4iA1 ASN 17 HA 0.01 -0.10 0.51 -0.75 4.76 4.43 1b4iA1 ASN 17 HB2 0.02 -0.05 0.18 -0.04 2.88 2.99 1b4iA1 ASN 17 HB3 0.01 0.20 0.06 -0.04 2.79 3.03 1b4iA1 ASN 17 HD21 0.01 0.07 0.01 -0.04 7.03 7.08 1b4iA1 ASN 17 HD22 0.00 0.17 -0.07 -0.04 7.74 7.80 1b4iA1 LYS 18 H 0.01 0.11 0.33 -0.55 8.42 8.32 1b4iA1 LYS 18 HA 0.01 0.03 0.35 -0.75 4.32 3.96 1b4iA1 LYS 18 HB2 0.01 0.03 0.22 -0.04 1.87 2.08 1b4iA1 LYS 18 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 1b4iA1 LYS 18 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1b4iA1 LYS 18 HG3 0.01 0.00 0.12 -0.04 1.46 1.55 1b4iA1 LYS 18 HD2 0.01 0.02 0.09 -0.04 1.69 1.76 1b4iA1 LYS 18 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1b4iA1 LYS 18 HE2 0.01 0.02 0.07 -0.04 2.99 3.04 1b4iA1 LYS 18 HE3 0.01 -0.01 0.05 -0.04 2.99 2.99 1b4iA1 PRO 19 HA 0.01 0.06 0.34 -0.51 4.44 4.33 1b4iA1 PRO 19 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 1b4iA1 PRO 19 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1b4iA1 PRO 19 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 1b4iA1 PRO 19 HG3 0.00 0.01 0.08 -0.04 2.03 2.09 1b4iA1 PRO 19 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1b4iA1 PRO 19 HD3 0.01 0.09 0.18 -0.04 3.65 3.89 1b4iA1 PRO 20 HA 0.00 0.26 0.74 -0.51 4.44 4.94 1b4iA1 PRO 20 HB2 0.00 0.02 0.07 -0.04 2.28 2.34 1b4iA1 PRO 20 HB3 0.00 0.06 -0.04 -0.04 2.02 2.00 1b4iA1 PRO 20 HG2 0.00 0.01 0.05 -0.04 2.03 2.06 1b4iA1 PRO 20 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 1b4iA1 PRO 20 HD2 0.00 0.06 0.03 -0.04 3.68 3.73 1b4iA1 PRO 20 HD3 0.00 0.14 -0.16 -0.04 3.65 3.59 1b4iA1 LYS 22 H 0.00 0.18 -0.02 -0.55 8.42 8.03 1b4iA1 LYS 22 HA 0.01 -0.10 0.24 -0.75 4.32 3.71 1b4iA1 LYS 22 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 1b4iA1 LYS 22 HB3 0.00 -0.10 0.14 -0.04 1.79 1.79 1b4iA1 LYS 22 HG2 0.01 -0.08 -0.07 -0.04 1.46 1.28 1b4iA1 LYS 22 HG3 0.01 0.18 -0.32 -0.04 1.46 1.28 1b4iA1 LYS 22 HD2 0.00 -0.03 -0.35 -0.04 1.69 1.28 1b4iA1 LYS 22 HD3 0.00 -0.09 -0.03 -0.04 1.68 1.52 1b4iA1 LYS 22 HE2 0.01 -0.11 -0.05 -0.04 2.99 2.79 1b4iA1 LYS 22 HE3 0.01 0.10 -0.13 -0.04 2.99 2.93 1b4iA1 THR 23 H 0.00 0.12 0.19 -0.55 8.28 8.05 1b4iA1 THR 23 HA -0.00 0.21 0.82 -0.75 4.39 4.66 1b4iA1 THR 23 HB 0.00 -0.01 0.02 -0.04 4.32 4.29 1b4iA1 THR 23 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.14 1b4iA1 CYS 24 H 0.00 -0.05 0.06 -0.55 8.50 7.96 1b4iA1 CYS 24 HA -0.00 0.17 0.31 -0.75 4.58 4.30 1b4iA1 CYS 24 HB2 0.01 -0.11 -0.05 -0.04 2.97 2.78 1b4iA1 CYS 24 HB3 0.01 0.11 -0.11 -0.04 2.97 2.93 1b4iA1 LEU 25 H 0.01 0.03 -0.44 -0.55 8.37 7.42 1b4iA1 LEU 25 HA -0.03 0.07 0.21 -0.75 4.35 3.85 1b4iA1 LEU 25 HB2 0.02 -0.13 0.08 -0.04 1.64 1.57 1b4iA1 LEU 25 HB3 0.01 -0.09 -0.04 -0.04 1.64 1.48 1b4iA1 LEU 25 HG 0.04 0.05 0.05 -0.04 1.64 1.73 1b4iA1 LEU 25 HD13 0.09 -0.03 0.07 -0.04 0.93 1.02 1b4iA1 LEU 25 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 1b4iA1 LYS 26 H 0.00 -0.01 -0.30 -0.55 8.42 7.55 1b4iA1 LYS 26 HA -0.00 -0.00 0.20 -0.75 4.32 3.76 1b4iA1 LYS 26 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.92 1b4iA1 LYS 26 HB3 -0.00 -0.03 -0.23 -0.04 1.79 1.49 1b4iA1 LYS 26 HG2 -0.01 0.36 -0.65 -0.04 1.46 1.12 1b4iA1 LYS 26 HG3 -0.02 0.15 -0.20 -0.04 1.46 1.35 1b4iA1 LYS 26 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.58 1b4iA1 LYS 26 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1b4iA1 LYS 26 HE2 -0.01 -0.05 0.10 -0.04 2.99 2.99 1b4iA1 LYS 26 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.92 1b4iA1 GLU 27 H -0.01 -0.20 -0.74 -0.55 8.60 7.11 1b4iA1 GLU 27 HA -0.01 0.21 0.60 -0.75 4.29 4.33 1b4iA1 GLU 27 HB2 -0.04 0.14 -0.09 -0.04 2.09 2.06 1b4iA1 GLU 27 HB3 -0.04 -0.06 0.13 -0.04 1.99 1.98 1b4iA1 GLU 27 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 1b4iA1 GLU 27 HG3 -0.02 0.34 -0.06 -0.04 2.34 2.56 1b4iA1 GLU 28 H 0.00 0.17 -0.08 -0.55 8.60 8.15 1b4iA1 GLU 28 HA 0.01 0.02 0.28 -0.75 4.29 3.86 1b4iA1 GLU 28 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1b4iA1 GLU 28 HB3 0.01 0.02 -0.00 -0.04 1.99 1.97 1b4iA1 GLU 28 HG2 -0.00 -0.11 -0.79 -0.04 2.34 1.40 1b4iA1 GLU 28 HG3 0.00 0.12 -0.05 -0.04 2.34 2.37 1b4iA1 MET 29 H 0.03 -0.05 -0.20 -0.55 8.47 7.70 1b4iA1 MET 29 HA 0.11 -0.07 0.25 -0.75 4.52 4.07 1b4iA1 MET 29 HB2 0.06 -0.08 -0.33 -0.04 2.15 1.76 1b4iA1 MET 29 HB3 0.09 0.22 0.16 -0.04 2.03 2.46 1b4iA1 MET 29 HG2 0.09 0.03 0.04 -0.04 2.63 2.76 1b4iA1 MET 29 HG3 0.31 -0.03 0.16 -0.04 2.56 2.95 1b4iA1 MET 29 HE3 0.01 0.01 0.01 -0.04 2.10 2.10 1b4iA1 ALA 30 H -0.03 0.14 -0.59 -0.55 8.40 7.37 1b4iA1 ALA 30 HA -0.18 -0.08 0.34 -0.75 4.34 3.66 1b4iA1 ALA 30 HB3 -0.03 0.05 -0.13 -0.04 1.41 1.27