============================================================================= 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 -34.544 30.402 8.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA22 MET 1 HA -0.00 -0.05 0.17 -0.75 4.52 3.89 1b4iA22 MET 1 HB2 -0.00 0.00 0.02 -0.04 2.15 2.13 1b4iA22 MET 1 HB3 -0.00 -0.01 0.04 -0.04 2.03 2.01 1b4iA22 MET 1 HG2 -0.00 -0.01 -0.18 -0.04 2.63 2.39 1b4iA22 MET 1 HG3 -0.00 -0.01 -0.13 -0.04 2.56 2.38 1b4iA22 MET 1 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.03 1b4iA22 ILE 2 H -0.00 0.12 0.11 -0.55 8.25 7.92 1b4iA22 ILE 2 HA 0.00 0.16 0.91 -0.75 4.18 4.50 1b4iA22 ILE 2 HB -0.00 -0.04 0.08 -0.04 1.89 1.89 1b4iA22 ILE 2 HG12 -0.00 -0.05 -0.29 -0.04 1.49 1.10 1b4iA22 ILE 2 HG13 -0.00 -0.01 -0.05 -0.04 1.21 1.11 1b4iA22 ILE 2 HG23 0.00 0.03 -0.07 -0.04 0.93 0.86 1b4iA22 ILE 2 HD13 0.00 0.06 -0.03 -0.04 0.88 0.87 1b4iA22 SER 3 H 0.00 0.13 0.13 -0.55 8.46 8.17 1b4iA22 SER 3 HA 0.00 0.15 0.70 -0.75 4.49 4.59 1b4iA22 SER 3 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 1b4iA22 SER 3 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 1b4iA22 SER 4 H 0.01 0.12 0.14 -0.55 8.46 8.18 1b4iA22 SER 4 HA 0.02 -0.01 0.31 -0.75 4.49 4.06 1b4iA22 SER 4 HB2 0.01 -0.08 -0.41 -0.04 3.95 3.43 1b4iA22 SER 4 HB3 0.02 0.13 0.27 -0.04 3.93 4.31 1b4iA22 VAL 5 H 0.01 0.10 -0.12 -0.55 8.24 7.68 1b4iA22 VAL 5 HA 0.02 0.14 0.90 -0.75 4.13 4.43 1b4iA22 VAL 5 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 1b4iA22 VAL 5 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 1b4iA22 VAL 5 HG23 0.00 0.03 -0.55 -0.04 0.95 0.39 1b4iA22 CYS 6 H 0.02 0.23 0.17 -0.55 8.50 8.37 1b4iA22 CYS 6 HA -0.01 0.18 0.66 -0.75 4.58 4.66 1b4iA22 CYS 6 HB2 0.07 -0.07 -0.14 -0.04 2.97 2.79 1b4iA22 CYS 6 HB3 0.06 -0.01 0.06 -0.04 2.97 3.03 1b4iA22 VAL 7 H -0.00 0.24 0.21 -0.55 8.24 8.13 1b4iA22 VAL 7 HA -0.39 0.19 0.79 -0.75 4.13 3.97 1b4iA22 VAL 7 HB -0.07 0.00 -0.01 -0.04 2.12 2.01 1b4iA22 VAL 7 HG13 -0.25 0.04 0.14 -0.04 0.97 0.86 1b4iA22 VAL 7 HG23 -0.14 0.08 -0.31 -0.04 0.95 0.54 1b4iA22 SER 8 H 0.08 0.19 0.11 -0.55 8.46 8.30 1b4iA22 SER 8 HA 0.11 0.03 0.43 -0.75 4.49 4.30 1b4iA22 SER 8 HB2 0.04 -0.07 -0.41 -0.04 3.95 3.47 1b4iA22 SER 8 HB3 0.06 0.11 0.29 -0.04 3.93 4.35 1b4iA22 SER 9 H 0.15 0.67 -0.26 -0.55 8.46 8.47 1b4iA22 SER 9 HA 0.04 0.23 0.79 -0.75 4.49 4.79 1b4iA22 SER 9 HB2 0.05 -0.01 0.02 -0.04 3.95 3.98 1b4iA22 SER 9 HB3 0.04 -0.01 0.00 -0.04 3.93 3.92 1b4iA22 TYR 10 H 0.47 -0.09 -0.47 -0.55 8.29 7.65 1b4iA22 TYR 10 HA 0.00 0.09 0.24 -0.75 4.56 4.13 1b4iA22 TYR 10 HB2 0.00 0.00 0.03 -0.04 3.06 3.05 1b4iA22 TYR 10 HB3 0.00 -0.03 -0.56 -0.04 2.98 2.35 1b4iA22 TYR 10 HD2 0.00 -0.07 -0.19 -0.04 7.15 6.84 1b4iA22 TYR 10 HE2 0.00 0.02 -0.13 -0.04 6.85 6.69 1b4iA22 ARG 11 H 0.06 0.16 0.10 -0.55 8.46 8.22 1b4iA22 ARG 11 HA -0.10 0.11 0.36 -0.75 4.34 3.95 1b4iA22 ARG 11 HB2 0.03 -0.03 0.17 -0.04 1.90 2.03 1b4iA22 ARG 11 HB3 -0.04 0.04 -0.01 -0.04 1.80 1.75 1b4iA22 ARG 11 HG2 -0.00 0.03 0.05 -0.04 1.67 1.71 1b4iA22 ARG 11 HG3 -0.02 0.03 0.08 -0.04 1.67 1.72 1b4iA22 ARG 11 HD2 0.02 0.02 0.04 -0.04 3.22 3.25 1b4iA22 ARG 11 HD3 0.05 -0.11 0.12 -0.04 3.22 3.24 1b4iA22 GLY 12 H -0.46 0.09 -0.28 -0.55 8.43 7.23 1b4iA22 GLY 12 HA2 -0.23 0.16 0.60 -0.51 4.01 4.03 1b4iA22 GLY 12 HA3 -0.17 0.04 0.30 -0.51 4.01 3.67 1b4iA22 ARG 13 H -0.76 0.63 -0.74 -0.55 8.46 7.03 1b4iA22 ARG 13 HA -0.17 -0.04 0.30 -0.75 4.34 3.67 1b4iA22 ARG 13 HB2 -0.00 0.13 -0.12 -0.04 1.90 1.87 1b4iA22 ARG 13 HB3 -0.37 0.05 -0.35 -0.04 1.80 1.09 1b4iA22 ARG 13 HG2 -0.10 0.04 -0.15 -0.04 1.67 1.43 1b4iA22 ARG 13 HG3 -0.16 -0.02 -0.33 -0.04 1.67 1.12 1b4iA22 ARG 13 HD2 -0.04 -0.04 -0.15 -0.04 3.22 2.95 1b4iA22 ARG 13 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.07 1b4iA22 LYS 14 H -0.21 0.06 -0.70 -0.55 8.42 7.02 1b4iA22 LYS 14 HA -0.06 0.08 0.20 -0.75 4.32 3.80 1b4iA22 LYS 14 HB2 -0.06 0.00 0.04 -0.04 1.87 1.81 1b4iA22 LYS 14 HB3 -0.05 0.00 0.06 -0.04 1.79 1.77 1b4iA22 LYS 14 HG2 -0.13 0.05 0.09 -0.04 1.46 1.43 1b4iA22 LYS 14 HG3 -0.07 -0.01 0.04 -0.04 1.46 1.38 1b4iA22 LYS 14 HD2 -0.07 0.00 -0.08 -0.04 1.69 1.50 1b4iA22 LYS 14 HD3 -0.14 -0.11 -0.15 -0.04 1.68 1.24 1b4iA22 LYS 14 HE2 -0.06 -0.03 0.03 -0.04 2.99 2.88 1b4iA22 LYS 14 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.83 1b4iA22 GLY 16 H 0.07 0.19 0.08 -0.55 8.43 8.23 1b4iA22 GLY 16 HA2 0.18 -0.09 0.18 -0.51 4.01 3.77 1b4iA22 GLY 16 HA3 0.08 -0.00 0.21 -0.51 4.01 3.79 1b4iA22 ASN 17 H 0.04 0.15 0.04 -0.55 8.53 8.22 1b4iA22 ASN 17 HA 0.03 -0.03 0.76 -0.75 4.76 4.76 1b4iA22 ASN 17 HB2 0.02 -0.17 0.04 -0.04 2.88 2.73 1b4iA22 ASN 17 HB3 0.01 0.29 -0.04 -0.04 2.79 3.01 1b4iA22 ASN 17 HD21 0.00 0.35 0.01 -0.04 7.03 7.35 1b4iA22 ASN 17 HD22 -0.00 -0.00 0.05 -0.04 7.74 7.75 1b4iA22 LYS 18 H 0.02 0.16 0.06 -0.55 8.42 8.11 1b4iA22 LYS 18 HA 0.01 0.05 0.40 -0.75 4.32 4.03 1b4iA22 LYS 18 HB2 0.01 0.06 0.16 -0.04 1.87 2.07 1b4iA22 LYS 18 HB3 0.01 0.02 0.11 -0.04 1.79 1.89 1b4iA22 LYS 18 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 1b4iA22 LYS 18 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1b4iA22 LYS 18 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 1b4iA22 LYS 18 HD3 0.01 -0.00 0.00 -0.04 1.68 1.64 1b4iA22 LYS 18 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 1b4iA22 LYS 18 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 1b4iA22 PRO 19 HA 0.01 0.07 0.34 -0.51 4.44 4.34 1b4iA22 PRO 19 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 1b4iA22 PRO 19 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 1b4iA22 PRO 19 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1b4iA22 PRO 19 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1b4iA22 PRO 19 HD2 0.01 0.08 0.20 -0.04 3.68 3.92 1b4iA22 PRO 19 HD3 0.01 0.09 0.17 -0.04 3.65 3.88 1b4iA22 PRO 20 HA 0.01 0.27 0.72 -0.51 4.44 4.92 1b4iA22 PRO 20 HB2 0.01 0.02 0.07 -0.04 2.28 2.33 1b4iA22 PRO 20 HB3 0.00 0.06 -0.06 -0.04 2.02 1.99 1b4iA22 PRO 20 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 1b4iA22 PRO 20 HG3 0.00 0.05 -0.03 -0.04 2.03 2.01 1b4iA22 PRO 20 HD2 0.01 0.08 0.04 -0.04 3.68 3.77 1b4iA22 PRO 20 HD3 0.00 0.14 -0.21 -0.04 3.65 3.55 1b4iA22 LYS 22 H 0.01 0.21 -0.04 -0.55 8.42 8.04 1b4iA22 LYS 22 HA 0.02 -0.17 0.52 -0.75 4.32 3.93 1b4iA22 LYS 22 HB2 0.01 -0.02 0.03 -0.04 1.87 1.84 1b4iA22 LYS 22 HB3 0.01 0.46 -0.31 -0.04 1.79 1.91 1b4iA22 LYS 22 HG2 0.00 -0.10 0.06 -0.04 1.46 1.39 1b4iA22 LYS 22 HG3 0.00 0.03 0.06 -0.04 1.46 1.52 1b4iA22 LYS 22 HD2 0.01 0.19 -0.22 -0.04 1.69 1.63 1b4iA22 LYS 22 HD3 0.00 -0.10 -0.02 -0.04 1.68 1.52 1b4iA22 LYS 22 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.90 1b4iA22 LYS 22 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.88 1b4iA22 THR 23 H 0.02 0.13 0.19 -0.55 8.28 8.06 1b4iA22 THR 23 HA -0.00 0.24 0.82 -0.75 4.39 4.69 1b4iA22 THR 23 HB 0.01 -0.02 0.01 -0.04 4.32 4.29 1b4iA22 THR 23 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1b4iA22 CYS 24 H 0.04 0.08 0.09 -0.55 8.50 8.16 1b4iA22 CYS 24 HA 0.07 0.11 0.45 -0.75 4.58 4.46 1b4iA22 CYS 24 HB2 0.11 0.15 0.27 -0.04 2.97 3.46 1b4iA22 CYS 24 HB3 0.25 0.04 0.09 -0.04 2.97 3.31 1b4iA22 LEU 25 H 0.07 0.05 -0.29 -0.55 8.37 7.65 1b4iA22 LEU 25 HA -0.17 0.07 0.46 -0.75 4.35 3.95 1b4iA22 LEU 25 HB2 0.06 -0.08 0.04 -0.04 1.64 1.62 1b4iA22 LEU 25 HB3 0.01 -0.11 0.03 -0.04 1.64 1.53 1b4iA22 LEU 25 HG 0.28 0.10 0.02 -0.04 1.64 2.00 1b4iA22 LEU 25 HD13 0.08 0.03 0.08 -0.04 0.93 1.07 1b4iA22 LEU 25 HD23 0.08 0.01 0.12 -0.04 0.89 1.06 1b4iA22 LYS 26 H -0.01 0.02 -0.24 -0.55 8.42 7.63 1b4iA22 LYS 26 HA -0.02 0.14 0.21 -0.75 4.32 3.90 1b4iA22 LYS 26 HB2 -0.03 -0.00 0.10 -0.04 1.87 1.90 1b4iA22 LYS 26 HB3 -0.02 -0.03 -0.24 -0.04 1.79 1.45 1b4iA22 LYS 26 HG2 -0.07 0.15 -0.52 -0.04 1.46 0.97 1b4iA22 LYS 26 HG3 -0.08 0.26 -0.21 -0.04 1.46 1.39 1b4iA22 LYS 26 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 1b4iA22 LYS 26 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.56 1b4iA22 LYS 26 HE2 -0.05 -0.05 -0.01 -0.04 2.99 2.84 1b4iA22 LYS 26 HE3 -0.08 0.03 -0.07 -0.04 2.99 2.83 1b4iA22 GLU 27 H -0.03 -0.20 -0.58 -0.55 8.60 7.24 1b4iA22 GLU 27 HA -0.03 0.21 0.76 -0.75 4.29 4.48 1b4iA22 GLU 27 HB2 -0.07 -0.16 0.04 -0.04 2.09 1.86 1b4iA22 GLU 27 HB3 -0.04 -0.04 -0.03 -0.04 1.99 1.84 1b4iA22 GLU 27 HG2 -0.07 0.27 -0.50 -0.04 2.34 2.00 1b4iA22 GLU 27 HG3 -0.11 -0.07 -0.07 -0.04 2.34 2.05 1b4iA22 GLU 28 H -0.01 -0.01 0.07 -0.55 8.60 8.11 1b4iA22 GLU 28 HA -0.00 0.17 0.58 -0.75 4.29 4.29 1b4iA22 GLU 28 HB2 0.02 -0.12 0.17 -0.04 2.09 2.12 1b4iA22 GLU 28 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 1b4iA22 GLU 28 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1b4iA22 GLU 28 HG3 -0.00 0.08 -0.08 -0.04 2.34 2.29 1b4iA22 MET 29 H 0.01 -0.10 0.05 -0.55 8.47 7.88 1b4iA22 MET 29 HA 0.01 0.19 0.75 -0.75 4.52 4.71 1b4iA22 MET 29 HB2 0.02 -0.18 0.14 -0.04 2.15 2.09 1b4iA22 MET 29 HB3 0.01 0.13 0.03 -0.04 2.03 2.17 1b4iA22 MET 29 HG2 0.02 -0.07 -0.17 -0.04 2.63 2.37 1b4iA22 MET 29 HG3 0.02 0.03 0.01 -0.04 2.56 2.58 1b4iA22 MET 29 HE3 0.01 0.04 -0.10 -0.04 2.10 2.01 1b4iA22 ALA 30 H 0.00 0.13 0.03 -0.55 8.40 8.02 1b4iA22 ALA 30 HA 0.00 0.21 0.60 -0.75 4.34 4.40 1b4iA22 ALA 30 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37