============================================================================= 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 2.995 8.021 -0.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4gA12 MET 1 HA 0.00 -0.08 0.17 -0.75 4.52 3.87 1b4gA12 MET 1 HB2 0.00 -0.02 0.01 -0.04 2.15 2.10 1b4gA12 MET 1 HB3 0.00 0.10 -0.01 -0.04 2.03 2.08 1b4gA12 MET 1 HG2 0.00 0.01 0.02 -0.04 2.63 2.62 1b4gA12 MET 1 HG3 0.00 -0.03 0.06 -0.04 2.56 2.55 1b4gA12 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1b4gA12 ILE 2 H 0.00 0.05 0.08 -0.55 8.25 7.83 1b4gA12 ILE 2 HA 0.00 0.19 0.71 -0.75 4.18 4.33 1b4gA12 ILE 2 HB 0.00 -0.08 0.15 -0.04 1.89 1.93 1b4gA12 ILE 2 HG12 0.00 0.02 0.06 -0.04 1.49 1.53 1b4gA12 ILE 2 HG13 0.00 0.01 -0.15 -0.04 1.21 1.04 1b4gA12 ILE 2 HG23 0.00 0.03 -0.02 -0.04 0.93 0.90 1b4gA12 ILE 2 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1b4gA12 SER 3 H 0.01 0.16 0.15 -0.55 8.46 8.23 1b4gA12 SER 3 HA 0.01 0.14 0.40 -0.75 4.49 4.28 1b4gA12 SER 3 HB2 0.01 0.08 0.10 -0.04 3.95 4.10 1b4gA12 SER 3 HB3 0.01 0.00 0.14 -0.04 3.93 4.04 1b4gA12 SER 4 H 0.01 0.08 -0.11 -0.55 8.46 7.88 1b4gA12 SER 4 HA 0.00 0.02 0.33 -0.75 4.49 4.09 1b4gA12 SER 4 HB2 0.00 0.12 -0.66 -0.04 3.95 3.37 1b4gA12 SER 4 HB3 0.00 0.05 0.17 -0.04 3.93 4.11 1b4gA12 VAL 5 H 0.01 0.80 -0.09 -0.55 8.24 8.41 1b4gA12 VAL 5 HA 0.01 0.09 0.55 -0.75 4.13 4.02 1b4gA12 VAL 5 HB 0.00 -0.02 0.11 -0.04 2.12 2.18 1b4gA12 VAL 5 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1b4gA12 VAL 5 HG23 0.00 0.00 0.07 -0.04 0.95 0.99 1b4gA12 CYS 6 H 0.01 -0.14 -0.52 -0.55 8.50 7.30 1b4gA12 CYS 6 HA 0.02 -0.11 0.26 -0.75 4.58 3.99 1b4gA12 CYS 6 HB2 0.01 -0.02 -0.48 -0.04 2.97 2.44 1b4gA12 CYS 6 HB3 0.01 0.18 0.23 -0.04 2.97 3.35 1b4gA12 VAL 7 H 0.03 0.13 0.01 -0.55 8.24 7.85 1b4gA12 VAL 7 HA 0.01 0.28 0.67 -0.75 4.13 4.34 1b4gA12 VAL 7 HB 0.01 -0.00 -0.27 -0.04 2.12 1.82 1b4gA12 VAL 7 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 1b4gA12 VAL 7 HG23 0.01 0.01 0.06 -0.04 0.95 0.98 1b4gA12 SER 9 H 0.02 -0.00 0.08 -0.55 8.46 8.00 1b4gA12 SER 9 HA 0.07 -0.14 0.23 -0.75 4.49 3.90 1b4gA12 SER 9 HB2 0.24 0.06 0.25 -0.04 3.95 4.46 1b4gA12 SER 9 HB3 0.15 -0.10 0.02 -0.04 3.93 3.95 1b4gA12 TYR 10 H 0.15 -0.01 0.10 -0.55 8.29 7.98 1b4gA12 TYR 10 HA 0.00 -0.04 0.32 -0.75 4.56 4.09 1b4gA12 TYR 10 HB2 0.00 -0.06 0.13 -0.04 3.06 3.08 1b4gA12 TYR 10 HB3 0.00 -0.04 -0.05 -0.04 2.98 2.84 1b4gA12 TYR 10 HD2 0.00 -0.17 -0.32 -0.04 7.15 6.62 1b4gA12 TYR 10 HE2 0.00 -0.13 -0.41 -0.04 6.85 6.27 1b4gA12 ARG 11 H 0.04 0.00 0.11 -0.55 8.46 8.06 1b4gA12 ARG 11 HA -0.25 0.16 0.59 -0.75 4.34 4.09 1b4gA12 ARG 11 HB2 0.01 -0.01 0.17 -0.04 1.90 2.04 1b4gA12 ARG 11 HB3 -0.09 -0.13 0.24 -0.04 1.80 1.78 1b4gA12 ARG 11 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 1b4gA12 ARG 11 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 1b4gA12 ARG 11 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 1b4gA12 ARG 11 HD3 -0.08 0.01 0.05 -0.04 3.22 3.17 1b4gA12 GLY 12 H -0.16 0.10 0.12 -0.55 8.43 7.95 1b4gA12 GLY 12 HA2 -0.27 0.32 0.84 -0.51 4.01 4.39 1b4gA12 GLY 12 HA3 -0.11 0.01 0.34 -0.51 4.01 3.75 1b4gA12 ARG 13 H 0.12 0.04 -0.24 -0.55 8.46 7.83 1b4gA12 ARG 13 HA 0.11 0.23 0.80 -0.75 4.34 4.71 1b4gA12 ARG 13 HB2 0.08 0.05 0.12 -0.04 1.90 2.10 1b4gA12 ARG 13 HB3 0.06 -0.00 0.00 -0.04 1.80 1.82 1b4gA12 ARG 13 HG2 0.12 -0.15 0.11 -0.04 1.67 1.71 1b4gA12 ARG 13 HG3 0.23 0.04 0.19 -0.04 1.67 2.09 1b4gA12 ARG 13 HD2 0.05 0.00 0.05 -0.04 3.22 3.28 1b4gA12 ARG 13 HD3 0.08 0.00 0.07 -0.04 3.22 3.33 1b4gA12 LYS 14 H 0.21 0.28 -0.23 -0.55 8.42 8.13 1b4gA12 LYS 14 HA -0.20 0.07 0.29 -0.75 4.32 3.73 1b4gA12 LYS 14 HB2 -0.03 -0.02 0.12 -0.04 1.87 1.90 1b4gA12 LYS 14 HB3 0.12 0.06 0.04 -0.04 1.79 1.96 1b4gA12 LYS 14 HG2 0.06 -0.05 0.02 -0.04 1.46 1.45 1b4gA12 LYS 14 HG3 0.03 -0.01 0.05 -0.04 1.46 1.50 1b4gA12 LYS 14 HD2 0.08 0.02 -0.00 -0.04 1.69 1.75 1b4gA12 LYS 14 HD3 0.20 0.01 -0.05 -0.04 1.68 1.80 1b4gA12 LYS 14 HE2 0.07 -0.06 0.04 -0.04 2.99 2.99 1b4gA12 LYS 14 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1b4gA12 SER 15 H -0.00 0.69 0.33 -0.55 8.46 8.93 1b4gA12 SER 15 HA -0.02 0.15 0.71 -0.75 4.49 4.58 1b4gA12 SER 15 HB2 0.02 -0.00 -0.38 -0.04 3.95 3.55 1b4gA12 SER 15 HB3 0.02 -0.00 -0.06 -0.04 3.93 3.85 1b4gA12 GLY 16 H -0.02 0.17 0.05 -0.55 8.43 8.08 1b4gA12 GLY 16 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.87 1b4gA12 GLY 16 HA3 -0.01 0.12 0.69 -0.51 4.01 4.30 1b4gA12 ASN 17 H -0.05 0.33 -0.41 -0.55 8.53 7.85 1b4gA12 ASN 17 HA -0.04 0.13 0.64 -0.75 4.76 4.73 1b4gA12 ASN 17 HB2 -0.06 -0.01 0.04 -0.04 2.88 2.82 1b4gA12 ASN 17 HB3 -0.12 0.10 -0.07 -0.04 2.79 2.66 1b4gA12 ASN 17 HD21 -0.03 -0.00 -0.00 -0.04 7.03 6.96 1b4gA12 ASN 17 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.69 1b4gA12 LYS 18 H -0.06 0.05 0.08 -0.55 8.42 7.94 1b4gA12 LYS 18 HA -0.05 0.07 0.39 -0.75 4.32 3.97 1b4gA12 LYS 18 HB2 -0.05 -0.08 0.16 -0.04 1.87 1.86 1b4gA12 LYS 18 HB3 -0.06 0.03 0.02 -0.04 1.79 1.74 1b4gA12 LYS 18 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 1b4gA12 LYS 18 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.37 1b4gA12 LYS 18 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.54 1b4gA12 LYS 18 HD3 -0.04 0.17 -0.14 -0.04 1.68 1.62 1b4gA12 LYS 18 HE2 -0.03 -0.02 0.07 -0.04 2.99 2.98 1b4gA12 LYS 18 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.87 1b4gA12 PRO 19 HA -0.15 0.17 0.67 -0.51 4.44 4.61 1b4gA12 PRO 19 HB2 -0.03 0.01 -0.07 -0.04 2.28 2.16 1b4gA12 PRO 19 HB3 -0.07 0.11 -0.04 -0.04 2.02 1.97 1b4gA12 PRO 19 HG2 -0.03 -0.08 0.02 -0.04 2.03 1.89 1b4gA12 PRO 19 HG3 -0.03 0.06 0.01 -0.04 2.03 2.02 1b4gA12 PRO 19 HD2 -0.04 -0.01 0.22 -0.04 3.68 3.81 1b4gA12 PRO 19 HD3 -0.05 0.44 0.19 -0.04 3.65 4.19 1b4gA12 PRO 20 HA -0.01 0.12 0.50 -0.51 4.44 4.53 1b4gA12 PRO 20 HB2 0.02 0.06 0.20 -0.04 2.28 2.52 1b4gA12 PRO 20 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1b4gA12 PRO 20 HG2 0.04 0.01 0.08 -0.04 2.03 2.11 1b4gA12 PRO 20 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 1b4gA12 PRO 20 HD2 -0.02 0.05 0.14 -0.04 3.68 3.81 1b4gA12 PRO 20 HD3 -0.08 0.14 0.14 -0.04 3.65 3.81 1b4gA12 SER 21 H -0.01 0.47 -0.06 -0.55 8.46 8.31 1b4gA12 SER 21 HA -0.00 0.04 0.30 -0.75 4.49 4.08 1b4gA12 SER 21 HB2 -0.01 -0.15 0.14 -0.04 3.95 3.89 1b4gA12 SER 21 HB3 -0.01 0.01 0.05 -0.04 3.93 3.95 1b4gA12 LYS 22 H -0.00 0.03 0.08 -0.55 8.42 7.97 1b4gA12 LYS 22 HA 0.00 -0.12 0.44 -0.75 4.32 3.89 1b4gA12 LYS 22 HB2 -0.00 0.48 0.21 -0.04 1.87 2.52 1b4gA12 LYS 22 HB3 -0.00 -0.17 0.17 -0.04 1.79 1.75 1b4gA12 LYS 22 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 1b4gA12 LYS 22 HG3 -0.00 -0.09 -0.08 -0.04 1.46 1.24 1b4gA12 LYS 22 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 1b4gA12 LYS 22 HD3 -0.00 0.12 -0.18 -0.04 1.68 1.57 1b4gA12 LYS 22 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1b4gA12 LYS 22 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1b4gA12 THR 23 H 0.00 0.06 0.13 -0.55 8.28 7.92 1b4gA12 THR 23 HA 0.01 0.22 0.45 -0.75 4.39 4.31 1b4gA12 THR 23 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 1b4gA12 THR 23 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.10 1b4gA12 CYS 24 H 0.00 -0.07 -0.15 -0.55 8.50 7.73 1b4gA12 CYS 24 HA 0.00 0.13 0.57 -0.75 4.58 4.53 1b4gA12 CYS 24 HB2 0.00 -0.08 0.14 -0.04 2.97 2.98 1b4gA12 CYS 24 HB3 0.00 0.04 -0.00 -0.04 2.97 2.96 1b4gA12 LEU 25 H 0.00 0.04 -0.03 -0.55 8.37 7.83 1b4gA12 LEU 25 HA 0.00 0.21 0.74 -0.75 4.35 4.55 1b4gA12 LEU 25 HB2 0.00 -0.08 -0.00 -0.04 1.64 1.52 1b4gA12 LEU 25 HB3 0.00 -0.05 -0.06 -0.04 1.64 1.49 1b4gA12 LEU 25 HG 0.00 0.15 -0.46 -0.04 1.64 1.28 1b4gA12 LEU 25 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.81 1b4gA12 LEU 25 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1b4gA12 LYS 26 H 0.00 0.19 -0.05 -0.55 8.42 8.01 1b4gA12 LYS 26 HA 0.00 0.25 0.84 -0.75 4.32 4.66 1b4gA12 LYS 26 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1b4gA12 LYS 26 HB3 0.01 -0.04 0.10 -0.04 1.79 1.81 1b4gA12 LYS 26 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1b4gA12 LYS 26 HG3 0.00 0.38 -0.07 -0.04 1.46 1.74 1b4gA12 LYS 26 HD2 0.01 0.08 -0.33 -0.04 1.69 1.40 1b4gA12 LYS 26 HD3 0.01 -0.12 -0.14 -0.04 1.68 1.39 1b4gA12 LYS 26 HE2 0.01 -0.12 -0.06 -0.04 2.99 2.78 1b4gA12 LYS 26 HE3 0.02 -0.08 -0.02 -0.04 2.99 2.86 1b4gA12 GLU 27 H -0.00 0.19 -0.18 -0.55 8.60 8.06 1b4gA12 GLU 27 HA 0.00 0.09 0.38 -0.75 4.29 4.01 1b4gA12 GLU 27 HB2 -0.00 0.01 0.01 -0.04 2.09 2.06 1b4gA12 GLU 27 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1b4gA12 GLU 27 HG2 0.00 0.03 -0.00 -0.04 2.34 2.32 1b4gA12 GLU 27 HG3 0.00 -0.02 -0.07 -0.04 2.34 2.21 1b4gA12 GLU 28 H -0.00 0.06 -0.44 -0.55 8.60 7.66 1b4gA12 GLU 28 HA -0.01 0.09 0.36 -0.75 4.29 3.98 1b4gA12 GLU 28 HB2 -0.02 0.04 0.05 -0.04 2.09 2.12 1b4gA12 GLU 28 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1b4gA12 GLU 28 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 1b4gA12 GLU 28 HG3 -0.02 0.12 0.03 -0.04 2.34 2.43 1b4gA12 MET 29 H -0.00 0.55 0.03 -0.55 8.47 8.50 1b4gA12 MET 29 HA 0.01 0.09 0.46 -0.75 4.52 4.32 1b4gA12 MET 29 HB2 0.00 0.09 0.19 -0.04 2.15 2.39 1b4gA12 MET 29 HB3 0.01 -0.12 0.19 -0.04 2.03 2.06 1b4gA12 MET 29 HG2 0.02 -0.04 0.02 -0.04 2.63 2.58 1b4gA12 MET 29 HG3 0.01 0.22 -0.08 -0.04 2.56 2.66 1b4gA12 MET 29 HE3 0.01 0.14 -0.11 -0.04 2.10 2.10 1b4gA12 ALA 30 H -0.01 0.38 0.03 -0.55 8.40 8.25 1b4gA12 ALA 30 HA -0.03 0.07 0.14 -0.75 4.34 3.77 1b4gA12 ALA 30 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33