============================================================================= 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 -24.627 27.366 6.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA15 MET 1 HA 0.00 -0.11 0.13 -0.75 4.52 3.79 1b4iA15 MET 1 HB2 0.01 0.07 0.01 -0.04 2.15 2.21 1b4iA15 MET 1 HB3 0.01 -0.01 -0.08 -0.04 2.03 1.91 1b4iA15 MET 1 HG2 0.01 -0.01 0.01 -0.04 2.63 2.59 1b4iA15 MET 1 HG3 0.00 -0.10 0.07 -0.04 2.56 2.49 1b4iA15 MET 1 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1b4iA15 ILE 2 H 0.00 0.08 0.05 -0.55 8.25 7.83 1b4iA15 ILE 2 HA 0.00 -0.00 0.45 -0.75 4.18 3.88 1b4iA15 ILE 2 HB 0.00 0.00 0.16 -0.04 1.89 2.01 1b4iA15 ILE 2 HG12 0.00 -0.00 0.03 -0.04 1.49 1.48 1b4iA15 ILE 2 HG13 0.00 0.00 0.03 -0.04 1.21 1.20 1b4iA15 ILE 2 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.78 1b4iA15 ILE 2 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1b4iA15 SER 3 H 0.01 0.12 0.19 -0.55 8.46 8.23 1b4iA15 SER 3 HA 0.01 -0.04 0.32 -0.75 4.49 4.02 1b4iA15 SER 3 HB2 0.01 0.11 -0.53 -0.04 3.95 3.50 1b4iA15 SER 3 HB3 0.01 0.00 0.20 -0.04 3.93 4.10 1b4iA15 SER 4 H 0.02 0.37 -0.68 -0.55 8.46 7.61 1b4iA15 SER 4 HA 0.02 -0.03 0.47 -0.75 4.49 4.20 1b4iA15 SER 4 HB2 0.01 0.10 -0.40 -0.04 3.95 3.62 1b4iA15 SER 4 HB3 0.02 -0.03 -0.11 -0.04 3.93 3.76 1b4iA15 VAL 5 H 0.05 0.08 0.05 -0.55 8.24 7.87 1b4iA15 VAL 5 HA 0.14 -0.15 0.35 -0.75 4.13 3.72 1b4iA15 VAL 5 HB 0.04 0.36 -0.04 -0.04 2.12 2.44 1b4iA15 VAL 5 HG13 0.10 -0.02 0.08 -0.04 0.97 1.09 1b4iA15 VAL 5 HG23 0.04 -0.04 -0.13 -0.04 0.95 0.78 1b4iA15 CYS 6 H 0.04 -0.10 -0.15 -0.55 8.50 7.74 1b4iA15 CYS 6 HA -0.01 0.31 0.38 -0.75 4.58 4.51 1b4iA15 CYS 6 HB2 -0.00 -0.16 0.13 -0.04 2.97 2.90 1b4iA15 CYS 6 HB3 -0.02 -0.01 0.00 -0.04 2.97 2.89 1b4iA15 VAL 7 H -0.09 -0.06 -0.07 -0.55 8.24 7.48 1b4iA15 VAL 7 HA -0.21 0.14 0.60 -0.75 4.13 3.91 1b4iA15 VAL 7 HB -1.04 -0.04 -0.01 -0.04 2.12 0.99 1b4iA15 VAL 7 HG13 -0.46 -0.06 0.06 -0.04 0.97 0.48 1b4iA15 VAL 7 HG23 -0.14 0.03 -0.02 -0.04 0.95 0.78 1b4iA15 SER 8 H -0.25 0.07 0.15 -0.55 8.46 7.88 1b4iA15 SER 8 HA 0.04 0.17 0.66 -0.75 4.49 4.62 1b4iA15 SER 8 HB2 -0.03 0.15 -0.22 -0.04 3.95 3.80 1b4iA15 SER 8 HB3 -0.04 -0.02 -0.00 -0.04 3.93 3.83 1b4iA15 SER 9 H -0.32 -0.11 0.08 -0.55 8.46 7.57 1b4iA15 SER 9 HA 0.01 0.22 0.73 -0.75 4.49 4.69 1b4iA15 SER 9 HB2 -0.02 0.05 0.02 -0.04 3.95 3.97 1b4iA15 SER 9 HB3 -0.06 0.02 0.06 -0.04 3.93 3.91 1b4iA15 TYR 10 H -0.20 -0.14 -0.06 -0.55 8.29 7.34 1b4iA15 TYR 10 HA 0.00 0.14 0.30 -0.75 4.56 4.24 1b4iA15 TYR 10 HB2 0.00 -0.08 0.10 -0.04 3.06 3.04 1b4iA15 TYR 10 HB3 0.00 0.04 0.05 -0.04 2.98 3.03 1b4iA15 TYR 10 HD2 0.00 0.11 -0.45 -0.04 7.15 6.77 1b4iA15 TYR 10 HE2 0.00 0.09 -0.19 -0.04 6.85 6.72 1b4iA15 ARG 11 H -0.03 0.08 0.04 -0.55 8.46 8.00 1b4iA15 ARG 11 HA -0.01 0.25 0.62 -0.75 4.34 4.45 1b4iA15 ARG 11 HB2 -0.11 -0.13 0.07 -0.04 1.90 1.70 1b4iA15 ARG 11 HB3 -0.08 -0.10 0.09 -0.04 1.80 1.67 1b4iA15 ARG 11 HG2 0.01 0.02 -0.19 -0.04 1.67 1.48 1b4iA15 ARG 11 HG3 -0.01 0.24 -0.10 -0.04 1.67 1.76 1b4iA15 ARG 11 HD2 -0.03 -0.15 0.04 -0.04 3.22 3.05 1b4iA15 ARG 11 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1b4iA15 GLY 12 H -1.09 0.00 -0.14 -0.55 8.43 6.66 1b4iA15 GLY 12 HA2 -0.43 0.08 0.27 -0.51 4.01 3.42 1b4iA15 GLY 12 HA3 -0.28 0.13 0.55 -0.51 4.01 3.90 1b4iA15 ARG 13 H -0.17 0.25 0.10 -0.55 8.46 8.08 1b4iA15 ARG 13 HA -0.01 0.05 0.33 -0.75 4.34 3.97 1b4iA15 ARG 13 HB2 0.13 0.04 0.19 -0.04 1.90 2.22 1b4iA15 ARG 13 HB3 0.05 0.07 -0.00 -0.04 1.80 1.88 1b4iA15 ARG 13 HG2 0.44 0.01 0.07 -0.04 1.67 2.15 1b4iA15 ARG 13 HG3 0.22 -0.10 0.12 -0.04 1.67 1.87 1b4iA15 ARG 13 HD2 0.09 -0.05 0.05 -0.04 3.22 3.27 1b4iA15 ARG 13 HD3 0.07 0.02 0.04 -0.04 3.22 3.31 1b4iA15 LYS 14 H -0.11 -0.04 -0.51 -0.55 8.42 7.21 1b4iA15 LYS 14 HA -0.03 0.07 0.20 -0.75 4.32 3.80 1b4iA15 LYS 14 HB2 -0.07 -0.01 -0.02 -0.04 1.87 1.72 1b4iA15 LYS 14 HB3 -0.04 0.09 0.04 -0.04 1.79 1.84 1b4iA15 LYS 14 HG2 -0.03 0.06 0.01 -0.04 1.46 1.46 1b4iA15 LYS 14 HG3 -0.04 -0.13 0.01 -0.04 1.46 1.26 1b4iA15 LYS 14 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.59 1b4iA15 LYS 14 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.55 1b4iA15 LYS 14 HE2 -0.03 0.06 0.00 -0.04 2.99 2.99 1b4iA15 LYS 14 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 1b4iA15 GLY 16 H -0.11 0.03 -0.20 -0.55 8.43 7.60 1b4iA15 GLY 16 HA2 -0.18 -0.18 0.14 -0.51 4.01 3.28 1b4iA15 GLY 16 HA3 -0.13 -0.04 0.16 -0.51 4.01 3.49 1b4iA15 ASN 17 H -0.06 0.11 0.03 -0.55 8.53 8.06 1b4iA15 ASN 17 HA -0.03 -0.14 0.49 -0.75 4.76 4.32 1b4iA15 ASN 17 HB2 -0.03 -0.05 0.17 -0.04 2.88 2.93 1b4iA15 ASN 17 HB3 -0.02 0.28 0.04 -0.04 2.79 3.05 1b4iA15 ASN 17 HD21 -0.02 0.37 0.09 -0.04 7.03 7.44 1b4iA15 ASN 17 HD22 -0.02 0.06 -0.04 -0.04 7.74 7.70 1b4iA15 LYS 18 H -0.01 0.04 0.31 -0.55 8.42 8.21 1b4iA15 LYS 18 HA 0.00 0.03 0.39 -0.75 4.32 3.99 1b4iA15 LYS 18 HB2 -0.00 0.02 0.22 -0.04 1.87 2.07 1b4iA15 LYS 18 HB3 0.00 0.01 0.15 -0.04 1.79 1.91 1b4iA15 LYS 18 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 1b4iA15 LYS 18 HG3 -0.00 -0.00 0.12 -0.04 1.46 1.53 1b4iA15 LYS 18 HD2 0.01 0.02 0.09 -0.04 1.69 1.77 1b4iA15 LYS 18 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 1b4iA15 LYS 18 HE2 0.00 -0.00 0.06 -0.04 2.99 3.01 1b4iA15 LYS 18 HE3 0.00 0.01 0.06 -0.04 2.99 3.02 1b4iA15 PRO 19 HA 0.00 0.07 0.34 -0.51 4.44 4.35 1b4iA15 PRO 19 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 1b4iA15 PRO 19 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1b4iA15 PRO 19 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1b4iA15 PRO 19 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 1b4iA15 PRO 19 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 1b4iA15 PRO 19 HD3 0.01 0.09 0.18 -0.04 3.65 3.88 1b4iA15 PRO 20 HA -0.00 0.26 0.74 -0.51 4.44 4.93 1b4iA15 PRO 20 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 1b4iA15 PRO 20 HB3 0.00 0.06 -0.05 -0.04 2.02 1.99 1b4iA15 PRO 20 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1b4iA15 PRO 20 HG3 0.00 0.05 -0.02 -0.04 2.03 2.02 1b4iA15 PRO 20 HD2 0.00 0.06 0.04 -0.04 3.68 3.75 1b4iA15 PRO 20 HD3 0.00 0.14 -0.17 -0.04 3.65 3.58 1b4iA15 LYS 22 H -0.01 0.16 -0.01 -0.55 8.42 8.01 1b4iA15 LYS 22 HA -0.01 -0.06 0.22 -0.75 4.32 3.71 1b4iA15 LYS 22 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 1b4iA15 LYS 22 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.81 1b4iA15 LYS 22 HG2 -0.01 0.21 -0.06 -0.04 1.46 1.55 1b4iA15 LYS 22 HG3 -0.01 0.21 -0.33 -0.04 1.46 1.30 1b4iA15 LYS 22 HD2 -0.00 0.10 -0.08 -0.04 1.69 1.66 1b4iA15 LYS 22 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.57 1b4iA15 LYS 22 HE2 -0.00 0.11 -0.04 -0.04 2.99 3.01 1b4iA15 LYS 22 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1b4iA15 THR 23 H -0.01 0.10 0.20 -0.55 8.28 8.02 1b4iA15 THR 23 HA -0.01 0.22 0.74 -0.75 4.39 4.59 1b4iA15 THR 23 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 1b4iA15 THR 23 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1b4iA15 CYS 24 H -0.02 -0.05 0.07 -0.55 8.50 7.96 1b4iA15 CYS 24 HA -0.02 0.10 0.26 -0.75 4.58 4.16 1b4iA15 CYS 24 HB2 -0.03 -0.17 -0.21 -0.04 2.97 2.51 1b4iA15 CYS 24 HB3 -0.05 -0.02 -0.32 -0.04 2.97 2.55 1b4iA15 LEU 25 H -0.04 -0.02 -0.30 -0.55 8.37 7.47 1b4iA15 LEU 25 HA -0.05 0.07 0.39 -0.75 4.35 4.01 1b4iA15 LEU 25 HB2 -0.04 0.03 0.15 -0.04 1.64 1.74 1b4iA15 LEU 25 HB3 -0.03 -0.03 0.14 -0.04 1.64 1.68 1b4iA15 LEU 25 HG -0.08 -0.23 -0.06 -0.04 1.64 1.22 1b4iA15 LEU 25 HD13 -0.06 0.09 0.05 -0.04 0.93 0.97 1b4iA15 LEU 25 HD23 -0.07 0.03 0.01 -0.04 0.89 0.82 1b4iA15 LYS 26 H -0.02 0.13 -0.04 -0.55 8.42 7.93 1b4iA15 LYS 26 HA -0.01 0.02 0.18 -0.75 4.32 3.75 1b4iA15 LYS 26 HB2 -0.02 0.10 -0.58 -0.04 1.87 1.33 1b4iA15 LYS 26 HB3 -0.01 0.09 0.07 -0.04 1.79 1.89 1b4iA15 LYS 26 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 1b4iA15 LYS 26 HG3 -0.01 0.08 0.08 -0.04 1.46 1.57 1b4iA15 LYS 26 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.61 1b4iA15 LYS 26 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 1b4iA15 LYS 26 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1b4iA15 LYS 26 HE3 -0.01 0.09 0.06 -0.04 2.99 3.09 1b4iA15 GLU 27 H -0.02 -0.14 -0.50 -0.55 8.60 7.40 1b4iA15 GLU 27 HA -0.01 0.23 0.81 -0.75 4.29 4.56 1b4iA15 GLU 27 HB2 -0.02 -0.19 0.06 -0.04 2.09 1.90 1b4iA15 GLU 27 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.91 1b4iA15 GLU 27 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.22 1b4iA15 GLU 27 HG3 -0.02 0.33 -0.36 -0.04 2.34 2.26 1b4iA15 GLU 28 H -0.02 -0.06 0.08 -0.55 8.60 8.06 1b4iA15 GLU 28 HA -0.01 0.25 0.87 -0.75 4.29 4.64 1b4iA15 GLU 28 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 1b4iA15 GLU 28 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 1b4iA15 GLU 28 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.28 1b4iA15 GLU 28 HG3 -0.01 0.02 -0.54 -0.04 2.34 1.77 1b4iA15 MET 29 H -0.01 0.01 0.17 -0.55 8.47 8.09 1b4iA15 MET 29 HA -0.01 0.22 0.86 -0.75 4.52 4.83 1b4iA15 MET 29 HB2 -0.00 0.01 0.07 -0.04 2.15 2.19 1b4iA15 MET 29 HB3 -0.00 0.03 -0.01 -0.04 2.03 2.00 1b4iA15 MET 29 HG2 -0.02 -0.16 0.15 -0.04 2.63 2.56 1b4iA15 MET 29 HG3 -0.01 0.06 -0.13 -0.04 2.56 2.44 1b4iA15 MET 29 HE3 -0.02 0.02 0.10 -0.04 2.10 2.16 1b4iA15 ALA 30 H -0.01 0.15 0.05 -0.55 8.40 8.05 1b4iA15 ALA 30 HA -0.01 0.14 0.65 -0.75 4.34 4.37 1b4iA15 ALA 30 HB3 -0.01 0.04 0.01 -0.04 1.41 1.42