============================================================================= 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 9 0.840 3.455 7.895 -0.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4gA4 MET 1 HA 0.00 -0.06 0.20 -0.75 4.52 3.90 1b4gA4 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 1b4gA4 MET 1 HB3 0.00 -0.03 -0.12 -0.04 2.03 1.85 1b4gA4 MET 1 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 1b4gA4 MET 1 HG3 0.00 0.00 0.05 -0.04 2.56 2.57 1b4gA4 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1b4gA4 ILE 2 H 0.00 0.12 0.12 -0.55 8.25 7.95 1b4gA4 ILE 2 HA 0.00 0.17 0.92 -0.75 4.18 4.52 1b4gA4 ILE 2 HB 0.00 -0.05 0.08 -0.04 1.89 1.89 1b4gA4 ILE 2 HG12 0.00 -0.00 -0.04 -0.04 1.49 1.41 1b4gA4 ILE 2 HG13 0.00 0.18 -0.43 -0.04 1.21 0.93 1b4gA4 ILE 2 HG23 0.00 0.03 -0.02 -0.04 0.93 0.91 1b4gA4 ILE 2 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 1b4gA4 SER 3 H 0.01 0.15 0.13 -0.55 8.46 8.20 1b4gA4 SER 3 HA 0.01 0.16 0.76 -0.75 4.49 4.67 1b4gA4 SER 3 HB2 0.01 0.05 -0.01 -0.04 3.95 3.97 1b4gA4 SER 3 HB3 0.01 0.08 -0.00 -0.04 3.93 3.97 1b4gA4 SER 4 H 0.01 -0.01 0.13 -0.55 8.46 8.04 1b4gA4 SER 4 HA 0.01 0.26 0.85 -0.75 4.49 4.85 1b4gA4 SER 4 HB2 0.01 0.07 0.06 -0.04 3.95 4.04 1b4gA4 SER 4 HB3 0.00 0.07 0.00 -0.04 3.93 3.96 1b4gA4 VAL 5 H 0.01 0.04 0.18 -0.55 8.24 7.91 1b4gA4 VAL 5 HA 0.01 0.16 0.60 -0.75 4.13 4.15 1b4gA4 VAL 5 HB 0.01 -0.05 0.11 -0.04 2.12 2.15 1b4gA4 VAL 5 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1b4gA4 VAL 5 HG23 0.01 0.04 0.06 -0.04 0.95 1.01 1b4gA4 CYS 6 H 0.01 -0.20 -0.09 -0.55 8.50 7.67 1b4gA4 CYS 6 HA 0.01 -0.08 0.31 -0.75 4.58 4.06 1b4gA4 CYS 6 HB2 0.02 -0.06 -0.02 -0.04 2.97 2.88 1b4gA4 CYS 6 HB3 0.02 0.07 -0.73 -0.04 2.97 2.29 1b4gA4 VAL 7 H 0.01 0.08 0.10 -0.55 8.24 7.87 1b4gA4 VAL 7 HA 0.00 0.14 0.38 -0.75 4.13 3.90 1b4gA4 VAL 7 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 1b4gA4 VAL 7 HG13 0.01 0.00 0.01 -0.04 0.97 0.95 1b4gA4 VAL 7 HG23 -0.00 0.02 0.02 -0.04 0.95 0.94 1b4gA4 SER 9 H 0.02 -0.04 0.03 -0.55 8.46 7.93 1b4gA4 SER 9 HA 0.07 -0.16 0.27 -0.75 4.49 3.91 1b4gA4 SER 9 HB2 0.12 0.06 0.07 -0.04 3.95 4.16 1b4gA4 SER 9 HB3 0.14 -0.02 -0.03 -0.04 3.93 3.98 1b4gA4 TYR 10 H 0.11 -0.02 0.08 -0.55 8.29 7.92 1b4gA4 TYR 10 HA 0.00 -0.04 0.33 -0.75 4.56 4.09 1b4gA4 TYR 10 HB2 0.00 -0.04 0.07 -0.04 3.06 3.05 1b4gA4 TYR 10 HB3 0.00 -0.08 -0.34 -0.04 2.98 2.52 1b4gA4 TYR 10 HD2 0.00 -0.05 -0.11 -0.04 7.15 6.94 1b4gA4 TYR 10 HE2 0.00 -0.04 -0.29 -0.04 6.85 6.48 1b4gA4 ARG 11 H -0.00 0.03 0.10 -0.55 8.46 8.03 1b4gA4 ARG 11 HA -0.26 0.12 0.43 -0.75 4.34 3.88 1b4gA4 ARG 11 HB2 -0.01 0.03 0.15 -0.04 1.90 2.02 1b4gA4 ARG 11 HB3 -0.11 -0.17 0.21 -0.04 1.80 1.69 1b4gA4 ARG 11 HG2 -0.07 0.04 -0.00 -0.04 1.67 1.60 1b4gA4 ARG 11 HG3 0.01 0.01 0.06 -0.04 1.67 1.70 1b4gA4 ARG 11 HD2 -0.00 0.03 0.03 -0.04 3.22 3.24 1b4gA4 ARG 11 HD3 -0.04 -0.03 0.06 -0.04 3.22 3.17 1b4gA4 GLY 12 H -0.19 0.12 0.08 -0.55 8.43 7.89 1b4gA4 GLY 12 HA2 -0.28 0.30 0.82 -0.51 4.01 4.34 1b4gA4 GLY 12 HA3 -0.12 0.02 0.35 -0.51 4.01 3.74 1b4gA4 ARG 13 H 0.06 0.09 -0.37 -0.55 8.46 7.69 1b4gA4 ARG 13 HA 0.10 0.22 0.84 -0.75 4.34 4.75 1b4gA4 ARG 13 HB2 0.08 0.08 0.09 -0.04 1.90 2.11 1b4gA4 ARG 13 HB3 0.05 0.00 -0.04 -0.04 1.80 1.77 1b4gA4 ARG 13 HG2 0.08 -0.13 0.07 -0.04 1.67 1.65 1b4gA4 ARG 13 HG3 0.29 0.01 0.15 -0.04 1.67 2.08 1b4gA4 ARG 13 HD2 0.05 0.00 0.05 -0.04 3.22 3.28 1b4gA4 ARG 13 HD3 0.08 -0.01 0.05 -0.04 3.22 3.31 1b4gA4 LYS 14 H 0.17 0.25 -0.16 -0.55 8.42 8.13 1b4gA4 LYS 14 HA -0.09 0.08 0.34 -0.75 4.32 3.89 1b4gA4 LYS 14 HB2 0.10 0.02 0.08 -0.04 1.87 2.03 1b4gA4 LYS 14 HB3 0.01 -0.00 0.20 -0.04 1.79 1.95 1b4gA4 LYS 14 HG2 -0.11 -0.01 -0.01 -0.04 1.46 1.29 1b4gA4 LYS 14 HG3 -0.15 0.02 -0.10 -0.04 1.46 1.18 1b4gA4 LYS 14 HD2 0.18 0.05 -0.06 -0.04 1.69 1.83 1b4gA4 LYS 14 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 1b4gA4 LYS 14 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1b4gA4 LYS 14 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1b4gA4 SER 15 H 0.04 0.73 -0.29 -0.55 8.46 8.39 1b4gA4 SER 15 HA -0.00 0.05 0.61 -0.75 4.49 4.39 1b4gA4 SER 15 HB2 0.03 -0.07 -0.46 -0.04 3.95 3.40 1b4gA4 SER 15 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 1b4gA4 GLY 16 H -0.02 0.09 0.01 -0.55 8.43 7.97 1b4gA4 GLY 16 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.83 1b4gA4 GLY 16 HA3 0.00 0.22 0.80 -0.51 4.01 4.53 1b4gA4 ASN 17 H -0.03 0.10 0.06 -0.55 8.53 8.12 1b4gA4 ASN 17 HA -0.03 0.23 0.72 -0.75 4.76 4.93 1b4gA4 ASN 17 HB2 -0.08 -0.06 -0.04 -0.04 2.88 2.65 1b4gA4 ASN 17 HB3 -0.05 0.02 0.08 -0.04 2.79 2.79 1b4gA4 ASN 17 HD21 -0.04 0.01 0.19 -0.04 7.03 7.14 1b4gA4 ASN 17 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.66 1b4gA4 LYS 18 H -0.01 0.07 -0.35 -0.55 8.42 7.58 1b4gA4 LYS 18 HA -0.01 0.17 0.68 -0.75 4.32 4.41 1b4gA4 LYS 18 HB2 -0.01 -0.12 0.04 -0.04 1.87 1.74 1b4gA4 LYS 18 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.75 1b4gA4 LYS 18 HG2 -0.01 0.04 0.00 -0.04 1.46 1.46 1b4gA4 LYS 18 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1b4gA4 LYS 18 HD2 -0.00 0.00 -0.33 -0.04 1.69 1.32 1b4gA4 LYS 18 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 1b4gA4 LYS 18 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1b4gA4 LYS 18 HE3 -0.00 -0.09 -0.05 -0.04 2.99 2.80 1b4gA4 PRO 19 HA 0.00 0.07 0.42 -0.51 4.44 4.42 1b4gA4 PRO 19 HB2 0.00 -0.01 0.00 -0.04 2.28 2.24 1b4gA4 PRO 19 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 1b4gA4 PRO 19 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1b4gA4 PRO 19 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 1b4gA4 PRO 19 HD2 -0.01 0.05 0.29 -0.04 3.68 3.97 1b4gA4 PRO 19 HD3 -0.01 0.33 0.14 -0.04 3.65 4.07 1b4gA4 PRO 20 HA 0.00 0.08 0.50 -0.51 4.44 4.51 1b4gA4 PRO 20 HB2 -0.00 0.13 0.19 -0.04 2.28 2.56 1b4gA4 PRO 20 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.99 1b4gA4 PRO 20 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 1b4gA4 PRO 20 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 1b4gA4 PRO 20 HD2 -0.00 -0.02 -0.03 -0.04 3.68 3.59 1b4gA4 PRO 20 HD3 -0.00 0.08 0.10 -0.04 3.65 3.79 1b4gA4 SER 21 H 0.00 0.55 -0.13 -0.55 8.46 8.34 1b4gA4 SER 21 HA 0.00 0.16 0.82 -0.75 4.49 4.71 1b4gA4 SER 21 HB2 0.00 0.04 0.02 -0.04 3.95 3.97 1b4gA4 SER 21 HB3 0.00 -0.09 -0.05 -0.04 3.93 3.76 1b4gA4 LYS 22 H 0.00 0.24 0.04 -0.55 8.42 8.14 1b4gA4 LYS 22 HA 0.00 0.17 0.91 -0.75 4.32 4.64 1b4gA4 LYS 22 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1b4gA4 LYS 22 HB3 0.00 -0.18 0.04 -0.04 1.79 1.61 1b4gA4 LYS 22 HG2 0.00 -0.09 -0.10 -0.04 1.46 1.23 1b4gA4 LYS 22 HG3 0.00 0.12 -0.04 -0.04 1.46 1.51 1b4gA4 LYS 22 HD2 0.00 0.01 -0.34 -0.04 1.69 1.31 1b4gA4 LYS 22 HD3 0.00 -0.12 -0.93 -0.04 1.68 0.59 1b4gA4 LYS 22 HE2 0.00 -0.28 -0.20 -0.04 2.99 2.47 1b4gA4 LYS 22 HE3 0.00 -0.28 -0.62 -0.04 2.99 2.05 1b4gA4 THR 23 H 0.00 0.21 0.08 -0.55 8.28 8.03 1b4gA4 THR 23 HA 0.00 0.18 0.56 -0.75 4.39 4.38 1b4gA4 THR 23 HB 0.00 0.01 0.06 -0.04 4.32 4.36 1b4gA4 THR 23 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1b4gA4 CYS 24 H 0.00 -0.05 -0.08 -0.55 8.50 7.82 1b4gA4 CYS 24 HA 0.00 0.15 0.57 -0.75 4.58 4.55 1b4gA4 CYS 24 HB2 0.00 -0.02 0.09 -0.04 2.97 3.00 1b4gA4 CYS 24 HB3 0.00 -0.05 0.04 -0.04 2.97 2.92 1b4gA4 LEU 25 H 0.00 -0.08 -0.26 -0.55 8.37 7.49 1b4gA4 LEU 25 HA 0.00 0.25 0.76 -0.75 4.35 4.61 1b4gA4 LEU 25 HB2 0.00 -0.05 0.03 -0.04 1.64 1.58 1b4gA4 LEU 25 HB3 0.00 -0.14 0.12 -0.04 1.64 1.59 1b4gA4 LEU 25 HG 0.00 -0.00 -0.33 -0.04 1.64 1.27 1b4gA4 LEU 25 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1b4gA4 LEU 25 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 1b4gA4 LYS 26 H 0.00 0.10 0.06 -0.55 8.42 8.03 1b4gA4 LYS 26 HA 0.00 0.26 0.68 -0.75 4.32 4.51 1b4gA4 LYS 26 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 1b4gA4 LYS 26 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 1b4gA4 LYS 26 HG2 0.00 -0.17 -0.03 -0.04 1.46 1.23 1b4gA4 LYS 26 HG3 0.00 0.07 0.02 -0.04 1.46 1.51 1b4gA4 LYS 26 HD2 0.00 0.04 0.02 -0.04 1.69 1.72 1b4gA4 LYS 26 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 1b4gA4 LYS 26 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 1b4gA4 LYS 26 HE3 0.00 0.03 0.01 -0.04 2.99 2.98 1b4gA4 GLU 27 H 0.00 0.23 -0.51 -0.55 8.60 7.78 1b4gA4 GLU 27 HA 0.00 -0.04 0.26 -0.75 4.29 3.76 1b4gA4 GLU 27 HB2 -0.00 0.09 -0.40 -0.04 2.09 1.73 1b4gA4 GLU 27 HB3 -0.00 0.06 0.21 -0.04 1.99 2.22 1b4gA4 GLU 27 HG2 0.00 0.06 0.11 -0.04 2.34 2.47 1b4gA4 GLU 27 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 1b4gA4 GLU 28 H 0.00 -0.13 -0.27 -0.55 8.60 7.65 1b4gA4 GLU 28 HA -0.00 0.22 0.67 -0.75 4.29 4.43 1b4gA4 GLU 28 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 1b4gA4 GLU 28 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.91 1b4gA4 GLU 28 HG2 0.00 0.07 -0.25 -0.04 2.34 2.12 1b4gA4 GLU 28 HG3 0.00 0.02 -0.07 -0.04 2.34 2.26 1b4gA4 MET 29 H 0.00 -0.13 -0.10 -0.55 8.47 7.70 1b4gA4 MET 29 HA -0.00 0.22 0.68 -0.75 4.52 4.67 1b4gA4 MET 29 HB2 0.00 -0.07 0.02 -0.04 2.15 2.06 1b4gA4 MET 29 HB3 0.00 -0.03 0.01 -0.04 2.03 1.97 1b4gA4 MET 29 HG2 0.00 -0.03 0.09 -0.04 2.63 2.65 1b4gA4 MET 29 HG3 0.00 0.06 -0.03 -0.04 2.56 2.55 1b4gA4 MET 29 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 1b4gA4 ALA 30 H -0.00 0.09 -0.00 -0.55 8.40 7.94 1b4gA4 ALA 30 HA -0.00 0.24 0.38 -0.75 4.34 4.21 1b4gA4 ALA 30 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43