============================================================================= 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 3.670 8.037 -0.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4gA6 MET 1 HA -0.00 -0.05 0.15 -0.75 4.52 3.86 1b4gA6 MET 1 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 1b4gA6 MET 1 HB3 -0.00 -0.02 0.05 -0.04 2.03 2.01 1b4gA6 MET 1 HG2 0.00 -0.01 -0.39 -0.04 2.63 2.19 1b4gA6 MET 1 HG3 0.00 0.03 -0.09 -0.04 2.56 2.46 1b4gA6 MET 1 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 1b4gA6 ILE 2 H -0.00 0.04 0.11 -0.55 8.25 7.85 1b4gA6 ILE 2 HA 0.00 0.32 0.80 -0.75 4.18 4.54 1b4gA6 ILE 2 HB 0.00 -0.07 0.17 -0.04 1.89 1.96 1b4gA6 ILE 2 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.45 1b4gA6 ILE 2 HG13 -0.00 -0.04 -0.11 -0.04 1.21 1.01 1b4gA6 ILE 2 HG23 0.00 0.01 0.04 -0.04 0.93 0.95 1b4gA6 ILE 2 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.81 1b4gA6 SER 3 H 0.00 0.96 0.35 -0.55 8.46 9.23 1b4gA6 SER 3 HA 0.00 0.13 0.59 -0.75 4.49 4.46 1b4gA6 SER 3 HB2 0.00 0.18 -0.32 -0.04 3.95 3.77 1b4gA6 SER 3 HB3 0.00 -0.12 0.01 -0.04 3.93 3.78 1b4gA6 SER 4 H 0.00 0.15 0.12 -0.55 8.46 8.19 1b4gA6 SER 4 HA 0.01 0.11 0.40 -0.75 4.49 4.25 1b4gA6 SER 4 HB2 0.00 -0.05 0.15 -0.04 3.95 4.02 1b4gA6 SER 4 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 1b4gA6 VAL 5 H 0.00 -0.02 -0.16 -0.55 8.24 7.52 1b4gA6 VAL 5 HA 0.00 0.13 0.55 -0.75 4.13 4.06 1b4gA6 VAL 5 HB 0.00 -0.03 0.07 -0.04 2.12 2.13 1b4gA6 VAL 5 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1b4gA6 VAL 5 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.90 1b4gA6 CYS 6 H 0.00 -0.04 -0.18 -0.55 8.50 7.74 1b4gA6 CYS 6 HA 0.00 0.19 0.88 -0.75 4.58 4.90 1b4gA6 CYS 6 HB2 0.00 0.01 0.20 -0.04 2.97 3.14 1b4gA6 CYS 6 HB3 -0.00 0.07 0.05 -0.04 2.97 3.05 1b4gA6 VAL 7 H 0.00 0.22 0.00 -0.55 8.24 7.92 1b4gA6 VAL 7 HA 0.00 0.14 0.79 -0.75 4.13 4.31 1b4gA6 VAL 7 HB 0.01 0.17 -0.22 -0.04 2.12 2.04 1b4gA6 VAL 7 HG13 0.02 0.01 -0.10 -0.04 0.97 0.85 1b4gA6 VAL 7 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 1b4gA6 SER 9 H 0.02 0.00 0.05 -0.55 8.46 7.99 1b4gA6 SER 9 HA 0.10 -0.15 0.27 -0.75 4.49 3.95 1b4gA6 SER 9 HB2 0.13 0.04 0.07 -0.04 3.95 4.15 1b4gA6 SER 9 HB3 0.21 -0.04 -0.03 -0.04 3.93 4.02 1b4gA6 TYR 10 H 0.15 -0.01 0.09 -0.55 8.29 7.97 1b4gA6 TYR 10 HA 0.00 -0.03 0.31 -0.75 4.56 4.08 1b4gA6 TYR 10 HB2 0.00 -0.04 0.11 -0.04 3.06 3.09 1b4gA6 TYR 10 HB3 0.00 -0.06 -0.09 -0.04 2.98 2.79 1b4gA6 TYR 10 HD2 0.00 -0.15 -0.33 -0.04 7.15 6.63 1b4gA6 TYR 10 HE2 0.00 -0.13 -0.39 -0.04 6.85 6.29 1b4gA6 ARG 11 H 0.04 0.02 0.10 -0.55 8.46 8.07 1b4gA6 ARG 11 HA -0.24 0.17 0.59 -0.75 4.34 4.11 1b4gA6 ARG 11 HB2 0.01 0.01 0.16 -0.04 1.90 2.05 1b4gA6 ARG 11 HB3 -0.09 -0.14 0.22 -0.04 1.80 1.76 1b4gA6 ARG 11 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.54 1b4gA6 ARG 11 HG3 0.00 0.03 0.04 -0.04 1.67 1.71 1b4gA6 ARG 11 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.15 1b4gA6 ARG 11 HD3 -0.08 0.01 0.05 -0.04 3.22 3.16 1b4gA6 GLY 12 H -0.15 0.13 0.10 -0.55 8.43 7.95 1b4gA6 GLY 12 HA2 -0.27 0.29 0.85 -0.51 4.01 4.37 1b4gA6 GLY 12 HA3 -0.11 0.02 0.36 -0.51 4.01 3.77 1b4gA6 ARG 13 H 0.12 0.08 -0.34 -0.55 8.46 7.78 1b4gA6 ARG 13 HA 0.10 0.22 0.87 -0.75 4.34 4.78 1b4gA6 ARG 13 HB2 0.08 0.11 0.14 -0.04 1.90 2.19 1b4gA6 ARG 13 HB3 0.06 -0.00 -0.02 -0.04 1.80 1.80 1b4gA6 ARG 13 HG2 0.11 -0.16 0.08 -0.04 1.67 1.66 1b4gA6 ARG 13 HG3 0.26 0.03 0.17 -0.04 1.67 2.09 1b4gA6 ARG 13 HD2 0.05 -0.01 0.05 -0.04 3.22 3.27 1b4gA6 ARG 13 HD3 0.09 -0.01 0.06 -0.04 3.22 3.31 1b4gA6 LYS 14 H 0.19 0.25 -0.17 -0.55 8.42 8.13 1b4gA6 LYS 14 HA -0.15 0.08 0.32 -0.75 4.32 3.81 1b4gA6 LYS 14 HB2 -0.02 -0.00 0.15 -0.04 1.87 1.95 1b4gA6 LYS 14 HB3 0.12 0.03 0.02 -0.04 1.79 1.92 1b4gA6 LYS 14 HG2 0.08 0.03 0.01 -0.04 1.46 1.55 1b4gA6 LYS 14 HG3 0.08 -0.04 0.01 -0.04 1.46 1.46 1b4gA6 LYS 14 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 1b4gA6 LYS 14 HD3 0.01 -0.00 0.00 -0.04 1.68 1.66 1b4gA6 LYS 14 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1b4gA6 LYS 14 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1b4gA6 SER 15 H 0.03 0.76 -0.42 -0.55 8.46 8.28 1b4gA6 SER 15 HA -0.01 0.02 0.60 -0.75 4.49 4.34 1b4gA6 SER 15 HB2 0.02 0.01 -0.45 -0.04 3.95 3.48 1b4gA6 SER 15 HB3 0.02 -0.00 0.01 -0.04 3.93 3.92 1b4gA6 GLY 16 H -0.02 0.06 -0.01 -0.55 8.43 7.91 1b4gA6 GLY 16 HA2 -0.01 -0.07 0.38 -0.51 4.01 3.80 1b4gA6 GLY 16 HA3 0.00 0.22 0.87 -0.51 4.01 4.59 1b4gA6 ASN 17 H -0.01 0.04 0.07 -0.55 8.53 8.08 1b4gA6 ASN 17 HA -0.03 0.12 0.51 -0.75 4.76 4.61 1b4gA6 ASN 17 HB2 -0.02 -0.06 0.17 -0.04 2.88 2.92 1b4gA6 ASN 17 HB3 -0.03 -0.03 0.08 -0.04 2.79 2.77 1b4gA6 ASN 17 HD21 -0.01 -0.09 0.04 -0.04 7.03 6.93 1b4gA6 ASN 17 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.70 1b4gA6 LYS 18 H -0.01 0.05 0.10 -0.55 8.42 8.01 1b4gA6 LYS 18 HA 0.00 0.10 0.43 -0.75 4.32 4.10 1b4gA6 LYS 18 HB2 -0.00 -0.07 0.18 -0.04 1.87 1.93 1b4gA6 LYS 18 HB3 -0.00 0.01 0.03 -0.04 1.79 1.78 1b4gA6 LYS 18 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 1b4gA6 LYS 18 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1b4gA6 LYS 18 HD2 0.00 0.18 0.03 -0.04 1.69 1.86 1b4gA6 LYS 18 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 1b4gA6 LYS 18 HE2 0.00 -0.07 -0.04 -0.04 2.99 2.84 1b4gA6 LYS 18 HE3 0.00 -0.05 -0.24 -0.04 2.99 2.65 1b4gA6 PRO 19 HA 0.00 0.11 0.49 -0.51 4.44 4.53 1b4gA6 PRO 19 HB2 0.00 -0.00 -0.08 -0.04 2.28 2.16 1b4gA6 PRO 19 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 1b4gA6 PRO 19 HG2 0.01 -0.04 0.11 -0.04 2.03 2.06 1b4gA6 PRO 19 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1b4gA6 PRO 19 HD2 0.01 -0.01 0.24 -0.04 3.68 3.87 1b4gA6 PRO 19 HD3 0.01 0.39 0.27 -0.04 3.65 4.28 1b4gA6 PRO 20 HA 0.00 0.07 0.71 -0.51 4.44 4.72 1b4gA6 PRO 20 HB2 -0.00 0.09 0.05 -0.04 2.28 2.38 1b4gA6 PRO 20 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1b4gA6 PRO 20 HG2 -0.00 0.01 0.17 -0.04 2.03 2.17 1b4gA6 PRO 20 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1b4gA6 PRO 20 HD2 -0.00 0.04 0.24 -0.04 3.68 3.92 1b4gA6 PRO 20 HD3 -0.00 0.36 0.24 -0.04 3.65 4.21 1b4gA6 SER 21 H 0.00 0.09 0.12 -0.55 8.46 8.12 1b4gA6 SER 21 HA 0.00 0.15 0.47 -0.75 4.49 4.36 1b4gA6 SER 21 HB2 0.00 0.07 0.06 -0.04 3.95 4.04 1b4gA6 SER 21 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90 1b4gA6 LYS 22 H 0.00 0.15 -0.00 -0.55 8.42 8.01 1b4gA6 LYS 22 HA 0.00 0.14 0.69 -0.75 4.32 4.39 1b4gA6 LYS 22 HB2 0.00 -0.01 0.02 -0.04 1.87 1.84 1b4gA6 LYS 22 HB3 0.00 -0.02 0.14 -0.04 1.79 1.88 1b4gA6 LYS 22 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 1b4gA6 LYS 22 HG3 0.00 0.16 0.07 -0.04 1.46 1.65 1b4gA6 LYS 22 HD2 0.00 -0.08 -0.42 -0.04 1.69 1.15 1b4gA6 LYS 22 HD3 0.00 -0.05 -0.08 -0.04 1.68 1.51 1b4gA6 LYS 22 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1b4gA6 LYS 22 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1b4gA6 THR 23 H 0.00 0.19 -0.04 -0.55 8.28 7.88 1b4gA6 THR 23 HA 0.00 0.23 0.83 -0.75 4.39 4.70 1b4gA6 THR 23 HB 0.00 -0.03 -0.10 -0.04 4.32 4.15 1b4gA6 THR 23 HG23 0.00 0.00 -0.07 -0.04 1.22 1.12 1b4gA6 CYS 24 H 0.00 0.11 -0.18 -0.55 8.50 7.88 1b4gA6 CYS 24 HA 0.00 0.21 0.81 -0.75 4.58 4.85 1b4gA6 CYS 24 HB2 0.00 0.03 0.07 -0.04 2.97 3.03 1b4gA6 CYS 24 HB3 0.00 0.05 -0.13 -0.04 2.97 2.85 1b4gA6 LEU 25 H 0.00 0.18 -0.04 -0.55 8.37 7.96 1b4gA6 LEU 25 HA 0.00 0.11 0.68 -0.75 4.35 4.39 1b4gA6 LEU 25 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1b4gA6 LEU 25 HB3 0.00 0.05 -0.04 -0.04 1.64 1.60 1b4gA6 LEU 25 HG 0.00 -0.07 -0.20 -0.04 1.64 1.32 1b4gA6 LEU 25 HD13 0.00 0.01 -0.05 -0.04 0.93 0.86 1b4gA6 LEU 25 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1b4gA6 LYS 26 H 0.00 0.22 0.20 -0.55 8.42 8.29 1b4gA6 LYS 26 HA 0.00 0.20 0.84 -0.75 4.32 4.60 1b4gA6 LYS 26 HB2 0.00 0.04 0.04 -0.04 1.87 1.91 1b4gA6 LYS 26 HB3 0.00 -0.08 0.05 -0.04 1.79 1.71 1b4gA6 LYS 26 HG2 0.00 -0.00 -0.07 -0.04 1.46 1.35 1b4gA6 LYS 26 HG3 0.00 0.19 -0.29 -0.04 1.46 1.32 1b4gA6 LYS 26 HD2 0.00 -0.01 -0.23 -0.04 1.69 1.40 1b4gA6 LYS 26 HD3 0.00 0.07 -0.45 -0.04 1.68 1.26 1b4gA6 LYS 26 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1b4gA6 LYS 26 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1b4gA6 GLU 27 H 0.00 0.18 0.09 -0.55 8.60 8.32 1b4gA6 GLU 27 HA -0.00 0.21 0.70 -0.75 4.29 4.45 1b4gA6 GLU 27 HB2 0.00 0.04 0.19 -0.04 2.09 2.28 1b4gA6 GLU 27 HB3 0.00 0.02 0.03 -0.04 1.99 1.99 1b4gA6 GLU 27 HG2 0.00 0.01 -0.15 -0.04 2.34 2.16 1b4gA6 GLU 27 HG3 0.00 0.03 0.04 -0.04 2.34 2.36 1b4gA6 GLU 28 H -0.00 0.08 -0.49 -0.55 8.60 7.64 1b4gA6 GLU 28 HA -0.00 0.10 0.45 -0.75 4.29 4.09 1b4gA6 GLU 28 HB2 -0.00 0.02 0.13 -0.04 2.09 2.19 1b4gA6 GLU 28 HB3 -0.00 0.03 0.12 -0.04 1.99 2.10 1b4gA6 GLU 28 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 1b4gA6 GLU 28 HG3 -0.00 -0.16 -0.02 -0.04 2.34 2.12 1b4gA6 MET 29 H -0.00 0.63 0.07 -0.55 8.47 8.62 1b4gA6 MET 29 HA -0.00 0.12 0.73 -0.75 4.52 4.62 1b4gA6 MET 29 HB2 -0.00 -0.01 -0.39 -0.04 2.15 1.72 1b4gA6 MET 29 HB3 -0.00 -0.00 -0.06 -0.04 2.03 1.92 1b4gA6 MET 29 HG2 -0.00 -0.03 0.05 -0.04 2.63 2.62 1b4gA6 MET 29 HG3 -0.00 0.01 -0.01 -0.04 2.56 2.52 1b4gA6 MET 29 HE3 -0.00 0.04 -0.21 -0.04 2.10 1.89 1b4gA6 ALA 30 H -0.00 0.22 0.03 -0.55 8.40 8.10 1b4gA6 ALA 30 HA -0.00 0.26 0.72 -0.75 4.34 4.57 1b4gA6 ALA 30 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37