============================================================================= 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 3.580 6.931 -1.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4gA13 MET 1 HA 0.00 -0.10 0.10 -0.75 4.52 3.77 1b4gA13 MET 1 HB2 0.01 0.00 0.01 -0.04 2.15 2.13 1b4gA13 MET 1 HB3 0.01 -0.00 -0.13 -0.04 2.03 1.87 1b4gA13 MET 1 HG2 0.01 0.02 -0.01 -0.04 2.63 2.60 1b4gA13 MET 1 HG3 0.01 -0.05 0.02 -0.04 2.56 2.49 1b4gA13 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 1b4gA13 ILE 2 H 0.01 0.02 -0.14 -0.55 8.25 7.59 1b4gA13 ILE 2 HA 0.01 0.16 0.32 -0.75 4.18 3.92 1b4gA13 ILE 2 HB 0.01 0.30 0.01 -0.04 1.89 2.16 1b4gA13 ILE 2 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 1b4gA13 ILE 2 HG13 0.01 -0.09 -0.07 -0.04 1.21 1.02 1b4gA13 ILE 2 HG23 0.01 -0.02 0.04 -0.04 0.93 0.92 1b4gA13 ILE 2 HD13 0.01 0.05 -0.17 -0.04 0.88 0.72 1b4gA13 SER 3 H 0.00 0.33 0.08 -0.55 8.46 8.33 1b4gA13 SER 3 HA 0.00 0.21 0.68 -0.75 4.49 4.63 1b4gA13 SER 3 HB2 0.00 0.21 -0.39 -0.04 3.95 3.74 1b4gA13 SER 3 HB3 0.00 -0.12 0.07 -0.04 3.93 3.84 1b4gA13 SER 4 H 0.00 0.22 -0.01 -0.55 8.46 8.13 1b4gA13 SER 4 HA 0.00 0.03 0.37 -0.75 4.49 4.14 1b4gA13 SER 4 HB2 0.00 -0.02 -0.51 -0.04 3.95 3.38 1b4gA13 SER 4 HB3 0.00 0.05 0.23 -0.04 3.93 4.17 1b4gA13 VAL 5 H 0.00 0.79 0.01 -0.55 8.24 8.49 1b4gA13 VAL 5 HA 0.00 0.11 0.55 -0.75 4.13 4.03 1b4gA13 VAL 5 HB 0.00 0.02 0.12 -0.04 2.12 2.22 1b4gA13 VAL 5 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 1b4gA13 VAL 5 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 1b4gA13 CYS 6 H 0.00 -0.01 -0.31 -0.55 8.50 7.64 1b4gA13 CYS 6 HA 0.00 0.24 0.82 -0.75 4.58 4.88 1b4gA13 CYS 6 HB2 0.00 -0.05 -0.00 -0.04 2.97 2.88 1b4gA13 CYS 6 HB3 0.00 0.01 -0.01 -0.04 2.97 2.94 1b4gA13 VAL 7 H 0.01 0.27 0.05 -0.55 8.24 8.02 1b4gA13 VAL 7 HA 0.01 0.15 0.70 -0.75 4.13 4.23 1b4gA13 VAL 7 HB 0.01 0.05 -0.38 -0.04 2.12 1.75 1b4gA13 VAL 7 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 1b4gA13 VAL 7 HG23 0.02 0.01 0.07 -0.04 0.95 1.00 1b4gA13 SER 9 H 0.05 0.14 0.14 -0.55 8.46 8.24 1b4gA13 SER 9 HA 0.05 -0.06 0.15 -0.75 4.49 3.88 1b4gA13 SER 9 HB2 0.12 0.04 0.08 -0.04 3.95 4.15 1b4gA13 SER 9 HB3 0.22 -0.11 0.09 -0.04 3.93 4.09 1b4gA13 TYR 10 H 0.25 0.06 0.07 -0.55 8.29 8.12 1b4gA13 TYR 10 HA 0.00 0.18 0.44 -0.75 4.56 4.42 1b4gA13 TYR 10 HB2 0.00 -0.22 0.07 -0.04 3.06 2.87 1b4gA13 TYR 10 HB3 0.00 0.13 0.08 -0.04 2.98 3.15 1b4gA13 TYR 10 HD2 0.00 0.03 -0.08 -0.04 7.15 7.06 1b4gA13 TYR 10 HE2 0.00 0.19 -0.29 -0.04 6.85 6.71 1b4gA13 ARG 11 H -0.08 -0.14 0.18 -0.55 8.46 7.87 1b4gA13 ARG 11 HA -0.11 0.16 0.39 -0.75 4.34 4.03 1b4gA13 ARG 11 HB2 -0.20 -0.15 0.15 -0.04 1.90 1.65 1b4gA13 ARG 11 HB3 -0.15 0.08 -0.00 -0.04 1.80 1.69 1b4gA13 ARG 11 HG2 -0.05 0.07 0.08 -0.04 1.67 1.72 1b4gA13 ARG 11 HG3 -0.04 -0.06 0.11 -0.04 1.67 1.63 1b4gA13 ARG 11 HD2 -0.06 0.02 0.02 -0.04 3.22 3.16 1b4gA13 ARG 11 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 1b4gA13 GLY 12 H -1.58 -0.18 -0.28 -0.55 8.43 5.85 1b4gA13 GLY 12 HA2 -0.63 0.04 0.15 -0.51 4.01 3.06 1b4gA13 GLY 12 HA3 -0.29 0.28 0.85 -0.51 4.01 4.34 1b4gA13 ARG 13 H -1.00 -0.15 0.00 -0.55 8.46 6.76 1b4gA13 ARG 13 HA -0.09 0.18 0.45 -0.75 4.34 4.13 1b4gA13 ARG 13 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 1b4gA13 ARG 13 HB3 -0.13 0.03 0.07 -0.04 1.80 1.72 1b4gA13 ARG 13 HG2 -0.10 -0.20 0.09 -0.04 1.67 1.42 1b4gA13 ARG 13 HG3 0.28 0.03 0.09 -0.04 1.67 2.03 1b4gA13 ARG 13 HD2 0.14 0.03 0.07 -0.04 3.22 3.42 1b4gA13 ARG 13 HD3 0.04 0.04 0.08 -0.04 3.22 3.34 1b4gA13 LYS 14 H 0.05 0.57 -0.15 -0.55 8.42 8.33 1b4gA13 LYS 14 HA 0.21 0.06 0.33 -0.75 4.32 4.17 1b4gA13 LYS 14 HB2 0.08 0.03 0.12 -0.04 1.87 2.06 1b4gA13 LYS 14 HB3 0.19 -0.03 0.02 -0.04 1.79 1.93 1b4gA13 LYS 14 HG2 0.06 0.03 0.06 -0.04 1.46 1.57 1b4gA13 LYS 14 HG3 0.04 -0.02 0.08 -0.04 1.46 1.53 1b4gA13 LYS 14 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1b4gA13 LYS 14 HD3 0.03 -0.04 0.04 -0.04 1.68 1.67 1b4gA13 LYS 14 HE2 0.05 0.00 0.03 -0.04 2.99 3.03 1b4gA13 LYS 14 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 1b4gA13 SER 15 H 0.10 0.66 0.11 -0.55 8.46 8.77 1b4gA13 SER 15 HA 0.03 0.00 0.33 -0.75 4.49 4.10 1b4gA13 SER 15 HB2 0.03 0.00 0.06 -0.04 3.95 4.00 1b4gA13 SER 15 HB3 0.05 0.03 0.14 -0.04 3.93 4.10 1b4gA13 GLY 16 H 0.02 0.10 0.07 -0.55 8.43 8.08 1b4gA13 GLY 16 HA2 0.02 0.23 0.76 -0.51 4.01 4.51 1b4gA13 GLY 16 HA3 0.01 -0.01 0.38 -0.51 4.01 3.89 1b4gA13 ASN 17 H 0.02 0.20 -0.44 -0.55 8.53 7.76 1b4gA13 ASN 17 HA 0.01 0.11 0.58 -0.75 4.76 4.70 1b4gA13 ASN 17 HB2 0.01 -0.02 0.06 -0.04 2.88 2.88 1b4gA13 ASN 17 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.72 1b4gA13 ASN 17 HD21 0.01 -0.01 -0.40 -0.04 7.03 6.59 1b4gA13 ASN 17 HD22 0.01 0.01 -0.37 -0.04 7.74 7.35 1b4gA13 LYS 18 H 0.01 0.06 0.12 -0.55 8.42 8.06 1b4gA13 LYS 18 HA 0.00 0.11 0.46 -0.75 4.32 4.14 1b4gA13 LYS 18 HB2 0.00 -0.05 0.16 -0.04 1.87 1.95 1b4gA13 LYS 18 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 1b4gA13 LYS 18 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1b4gA13 LYS 18 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1b4gA13 LYS 18 HD2 0.00 0.06 0.14 -0.04 1.69 1.85 1b4gA13 LYS 18 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1b4gA13 LYS 18 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1b4gA13 LYS 18 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1b4gA13 PRO 19 HA 0.00 0.26 0.81 -0.51 4.44 5.00 1b4gA13 PRO 19 HB2 0.00 -0.01 0.17 -0.04 2.28 2.40 1b4gA13 PRO 19 HB3 0.00 0.05 0.01 -0.04 2.02 2.05 1b4gA13 PRO 19 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 1b4gA13 PRO 19 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1b4gA13 PRO 19 HD2 0.01 -0.05 0.10 -0.04 3.68 3.69 1b4gA13 PRO 19 HD3 0.00 0.11 0.01 -0.04 3.65 3.74 1b4gA13 PRO 20 HA 0.00 0.09 0.51 -0.51 4.44 4.53 1b4gA13 PRO 20 HB2 -0.01 -0.02 0.18 -0.04 2.28 2.39 1b4gA13 PRO 20 HB3 0.00 0.07 0.03 -0.04 2.02 2.08 1b4gA13 PRO 20 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.04 1b4gA13 PRO 20 HG3 -0.00 0.07 0.01 -0.04 2.03 2.07 1b4gA13 PRO 20 HD2 -0.00 0.14 0.09 -0.04 3.68 3.87 1b4gA13 PRO 20 HD3 0.00 0.21 -0.58 -0.04 3.65 3.24 1b4gA13 SER 21 H 0.00 0.53 -0.04 -0.55 8.46 8.41 1b4gA13 SER 21 HA -0.01 0.12 0.61 -0.75 4.49 4.46 1b4gA13 SER 21 HB2 -0.00 0.13 -0.37 -0.04 3.95 3.66 1b4gA13 SER 21 HB3 -0.00 -0.04 -0.14 -0.04 3.93 3.71 1b4gA13 LYS 22 H -0.00 0.19 0.06 -0.55 8.42 8.11 1b4gA13 LYS 22 HA 0.01 0.07 0.53 -0.75 4.32 4.18 1b4gA13 LYS 22 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 1b4gA13 LYS 22 HB3 0.00 0.03 0.23 -0.04 1.79 2.01 1b4gA13 LYS 22 HG2 0.01 0.00 0.08 -0.04 1.46 1.51 1b4gA13 LYS 22 HG3 0.01 -0.04 0.00 -0.04 1.46 1.39 1b4gA13 LYS 22 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1b4gA13 LYS 22 HD3 0.00 -0.02 0.11 -0.04 1.68 1.73 1b4gA13 LYS 22 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 1b4gA13 LYS 22 HE3 0.00 -0.10 -0.10 -0.04 2.99 2.75 1b4gA13 THR 23 H 0.00 0.61 -0.09 -0.55 8.28 8.25 1b4gA13 THR 23 HA 0.00 0.13 0.55 -0.75 4.39 4.32 1b4gA13 THR 23 HB 0.00 -0.03 -0.05 -0.04 4.32 4.19 1b4gA13 THR 23 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 1b4gA13 CYS 24 H 0.00 0.01 -0.16 -0.55 8.50 7.81 1b4gA13 CYS 24 HA 0.00 0.13 0.56 -0.75 4.58 4.51 1b4gA13 CYS 24 HB2 0.01 -0.03 0.10 -0.04 2.97 3.00 1b4gA13 CYS 24 HB3 0.01 0.03 0.10 -0.04 2.97 3.07 1b4gA13 LEU 25 H 0.00 0.12 0.08 -0.55 8.37 8.03 1b4gA13 LEU 25 HA 0.00 0.21 0.59 -0.75 4.35 4.39 1b4gA13 LEU 25 HB2 0.00 -0.03 0.17 -0.04 1.64 1.74 1b4gA13 LEU 25 HB3 0.00 0.00 0.21 -0.04 1.64 1.82 1b4gA13 LEU 25 HG 0.00 0.06 -0.15 -0.04 1.64 1.51 1b4gA13 LEU 25 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1b4gA13 LEU 25 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1b4gA13 LYS 26 H 0.01 0.37 -0.60 -0.55 8.42 7.64 1b4gA13 LYS 26 HA 0.01 0.17 0.76 -0.75 4.32 4.50 1b4gA13 LYS 26 HB2 0.01 -0.03 -0.05 -0.04 1.87 1.76 1b4gA13 LYS 26 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.68 1b4gA13 LYS 26 HG2 0.01 0.01 -0.05 -0.04 1.46 1.38 1b4gA13 LYS 26 HG3 0.00 0.29 -0.12 -0.04 1.46 1.60 1b4gA13 LYS 26 HD2 0.00 0.06 -0.12 -0.04 1.69 1.60 1b4gA13 LYS 26 HD3 0.00 -0.25 -0.40 -0.04 1.68 1.00 1b4gA13 LYS 26 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1b4gA13 LYS 26 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1b4gA13 GLU 27 H 0.01 0.19 0.05 -0.55 8.60 8.30 1b4gA13 GLU 27 HA 0.01 0.21 0.60 -0.75 4.29 4.36 1b4gA13 GLU 27 HB2 0.01 0.02 0.18 -0.04 2.09 2.26 1b4gA13 GLU 27 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 1b4gA13 GLU 27 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.20 1b4gA13 GLU 27 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 1b4gA13 GLU 28 H 0.01 0.20 -0.71 -0.55 8.60 7.56 1b4gA13 GLU 28 HA 0.02 0.09 0.43 -0.75 4.29 4.08 1b4gA13 GLU 28 HB2 0.02 0.04 0.12 -0.04 2.09 2.22 1b4gA13 GLU 28 HB3 0.02 0.03 0.14 -0.04 1.99 2.13 1b4gA13 GLU 28 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 1b4gA13 GLU 28 HG3 0.01 -0.12 -0.09 -0.04 2.34 2.10 1b4gA13 MET 29 H 0.03 0.58 0.06 -0.55 8.47 8.59 1b4gA13 MET 29 HA 0.05 0.14 0.62 -0.75 4.52 4.58 1b4gA13 MET 29 HB2 0.02 0.02 -0.04 -0.04 2.15 2.11 1b4gA13 MET 29 HB3 0.03 0.03 0.13 -0.04 2.03 2.17 1b4gA13 MET 29 HG2 0.02 -0.01 0.07 -0.04 2.63 2.68 1b4gA13 MET 29 HG3 0.03 -0.03 0.09 -0.04 2.56 2.60 1b4gA13 MET 29 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 1b4gA13 ALA 30 H 0.05 0.28 -0.62 -0.55 8.40 7.57 1b4gA13 ALA 30 HA 0.10 0.16 0.74 -0.75 4.34 4.58 1b4gA13 ALA 30 HB3 0.02 0.05 -0.05 -0.04 1.41 1.39