============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 34 0.840 1.883 -7.909 -5.548 -99.200 -91.000 TYR 35 0.840 7.767 -7.293 -5.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9oA16 ALA 1 HA -0.02 -0.12 0.22 -0.75 4.34 3.67 2k9oA16 ALA 1 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.39 2k9oA16 ALA 2 H -0.03 0.15 0.09 -0.55 8.40 8.06 2k9oA16 ALA 2 HA -0.06 0.19 0.83 -0.75 4.34 4.54 2k9oA16 ALA 2 HB3 -0.05 0.01 0.03 -0.04 1.41 1.37 2k9oA16 ALA 3 H -0.03 0.13 0.19 -0.55 8.40 8.15 2k9oA16 ALA 3 HA -0.02 -0.01 0.38 -0.75 4.34 3.93 2k9oA16 ALA 3 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.36 2k9oA16 ILE 4 H -0.03 0.10 -0.47 -0.55 8.25 7.29 2k9oA16 ILE 4 HA -0.02 0.13 0.60 -0.75 4.18 4.14 2k9oA16 ILE 4 HB -0.02 -0.01 -0.07 -0.04 1.89 1.75 2k9oA16 ILE 4 HG12 -0.04 0.03 -0.24 -0.04 1.49 1.19 2k9oA16 ILE 4 HG13 -0.03 -0.11 -0.50 -0.04 1.21 0.52 2k9oA16 ILE 4 HG23 -0.02 0.08 -0.23 -0.04 0.93 0.72 2k9oA16 ILE 4 HD13 -0.03 0.02 -0.25 -0.04 0.88 0.57 2k9oA16 SER 5 H -0.02 0.17 0.10 -0.55 8.46 8.17 2k9oA16 SER 5 HA -0.02 0.22 0.82 -0.75 4.49 4.76 2k9oA16 SER 5 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 2k9oA16 SER 5 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 2k9oA16 CYS 6 H -0.02 0.65 0.16 -0.55 8.50 8.73 2k9oA16 CYS 6 HA -0.02 0.15 0.34 -0.75 4.58 4.29 2k9oA16 CYS 6 HB2 -0.03 0.01 -0.37 -0.04 2.97 2.55 2k9oA16 CYS 6 HB3 -0.02 -0.02 -0.02 -0.04 2.97 2.88 2k9oA16 VAL 7 H -0.01 0.04 -0.27 -0.55 8.24 7.45 2k9oA16 VAL 7 HA -0.01 0.11 0.44 -0.75 4.13 3.92 2k9oA16 VAL 7 HB -0.01 0.03 0.05 -0.04 2.12 2.15 2k9oA16 VAL 7 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.91 2k9oA16 VAL 7 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 2k9oA16 GLY 8 H -0.01 0.23 -0.39 -0.55 8.43 7.71 2k9oA16 GLY 8 HA2 -0.01 -0.08 0.23 -0.51 4.01 3.65 2k9oA16 GLY 8 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 2k9oA16 SER 9 H -0.01 0.27 -0.07 -0.55 8.46 8.10 2k9oA16 SER 9 HA -0.00 0.08 0.37 -0.75 4.49 4.18 2k9oA16 SER 9 HB2 -0.00 -0.06 -0.04 -0.04 3.95 3.80 2k9oA16 SER 9 HB3 -0.00 -0.08 0.02 -0.04 3.93 3.83 2k9oA16 PRO 10 HA -0.00 0.11 0.63 -0.51 4.44 4.66 2k9oA16 PRO 10 HB2 -0.01 -0.10 -0.11 -0.04 2.28 2.02 2k9oA16 PRO 10 HB3 -0.00 0.04 0.02 -0.04 2.02 2.03 2k9oA16 PRO 10 HG2 -0.01 0.09 -0.33 -0.04 2.03 1.74 2k9oA16 PRO 10 HG3 -0.01 0.07 -0.17 -0.04 2.03 1.88 2k9oA16 PRO 10 HD2 -0.01 0.02 0.11 -0.04 3.68 3.76 2k9oA16 PRO 10 HD3 -0.00 0.13 0.04 -0.04 3.65 3.78 2k9oA16 GLU 11 H -0.01 0.03 0.04 -0.55 8.60 8.12 2k9oA16 GLU 11 HA -0.01 0.26 0.52 -0.75 4.29 4.30 2k9oA16 GLU 11 HB2 -0.01 -0.15 0.21 -0.04 2.09 2.10 2k9oA16 GLU 11 HB3 -0.02 0.03 0.08 -0.04 1.99 2.05 2k9oA16 GLU 11 HG2 -0.01 0.08 0.02 -0.04 2.34 2.40 2k9oA16 GLU 11 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 2k9oA16 CYS 12 H -0.02 0.05 0.03 -0.55 8.50 8.01 2k9oA16 CYS 12 HA -0.03 0.22 0.70 -0.75 4.58 4.72 2k9oA16 CYS 12 HB2 -0.06 0.02 -0.16 -0.04 2.97 2.73 2k9oA16 CYS 12 HB3 -0.07 0.01 -0.31 -0.04 2.97 2.56 2k9oA16 PRO 13 HA -0.01 0.21 0.21 -0.51 4.44 4.33 2k9oA16 PRO 13 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 2k9oA16 PRO 13 HB3 0.02 0.22 -0.11 -0.04 2.02 2.10 2k9oA16 PRO 13 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2k9oA16 PRO 13 HG3 0.01 -0.12 0.09 -0.04 2.03 1.97 2k9oA16 PRO 13 HD2 -0.01 -0.14 0.23 -0.04 3.68 3.71 2k9oA16 PRO 13 HD3 -0.03 0.13 0.17 -0.04 3.65 3.88 2k9oA16 PRO 14 HA 0.00 0.05 0.48 -0.51 4.44 4.46 2k9oA16 PRO 14 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.29 2k9oA16 PRO 14 HB3 0.00 0.03 0.03 -0.04 2.02 2.03 2k9oA16 PRO 14 HG2 -0.01 0.09 -0.20 -0.04 2.03 1.87 2k9oA16 PRO 14 HG3 -0.00 0.02 -0.04 -0.04 2.03 1.97 2k9oA16 PRO 14 HD2 -0.01 -0.06 -0.34 -0.04 3.68 3.23 2k9oA16 PRO 14 HD3 0.00 0.12 0.05 -0.04 3.65 3.78 2k9oA16 LYS 15 H -0.01 0.30 -0.46 -0.55 8.42 7.70 2k9oA16 LYS 15 HA -0.01 0.15 0.59 -0.75 4.32 4.29 2k9oA16 LYS 15 HB2 -0.01 -0.07 -0.19 -0.04 1.87 1.55 2k9oA16 LYS 15 HB3 -0.02 0.08 -0.09 -0.04 1.79 1.72 2k9oA16 LYS 15 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2k9oA16 LYS 15 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2k9oA16 LYS 15 HD2 -0.02 0.00 -0.09 -0.04 1.69 1.54 2k9oA16 LYS 15 HD3 -0.01 -0.11 0.01 -0.04 1.68 1.54 2k9oA16 LYS 15 HE2 -0.01 -0.21 0.03 -0.04 2.99 2.76 2k9oA16 LYS 15 HE3 -0.01 -0.08 -0.12 -0.04 2.99 2.74 2k9oA16 CYS 16 H -0.02 0.42 -0.06 -0.55 8.50 8.30 2k9oA16 CYS 16 HA -0.02 0.04 0.22 -0.75 4.58 4.06 2k9oA16 CYS 16 HB2 -0.02 0.06 -0.01 -0.04 2.97 2.95 2k9oA16 CYS 16 HB3 -0.02 0.04 -0.09 -0.04 2.97 2.85 2k9oA16 ARG 17 H -0.01 0.20 -0.46 -0.55 8.46 7.64 2k9oA16 ARG 17 HA -0.01 0.15 0.40 -0.75 4.34 4.13 2k9oA16 ARG 17 HB2 -0.00 -0.09 0.08 -0.04 1.90 1.84 2k9oA16 ARG 17 HB3 -0.00 0.14 -0.15 -0.04 1.80 1.75 2k9oA16 ARG 17 HG2 0.00 -0.04 -0.36 -0.04 1.67 1.23 2k9oA16 ARG 17 HG3 0.00 -0.22 -0.35 -0.04 1.67 1.06 2k9oA16 ARG 17 HD2 0.01 -0.01 -0.18 -0.04 3.22 2.99 2k9oA16 ARG 17 HD3 0.01 0.27 -0.25 -0.04 3.22 3.21 2k9oA16 ALA 18 H -0.00 0.16 0.09 -0.55 8.40 8.10 2k9oA16 ALA 18 HA -0.00 0.12 0.22 -0.75 4.34 3.92 2k9oA16 ALA 18 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2k9oA16 GLN 19 H 0.00 0.01 -0.32 -0.55 8.47 7.62 2k9oA16 GLN 19 HA 0.00 0.15 0.76 -0.75 4.36 4.51 2k9oA16 GLN 19 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 2k9oA16 GLN 19 HB3 0.00 -0.03 -0.03 -0.04 2.02 1.92 2k9oA16 GLN 19 HG2 0.00 0.21 -0.17 -0.04 2.40 2.41 2k9oA16 GLN 19 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.31 2k9oA16 GLN 19 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2k9oA16 GLN 19 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2k9oA16 GLY 20 H 0.00 0.34 -0.21 -0.55 8.43 8.02 2k9oA16 GLY 20 HA2 0.00 0.08 0.38 -0.51 4.01 3.96 2k9oA16 GLY 20 HA3 0.00 0.00 0.41 -0.51 4.01 3.92 2k9oA16 CYS 21 H 0.01 0.59 0.15 -0.55 8.50 8.70 2k9oA16 CYS 21 HA 0.02 0.10 0.46 -0.75 4.58 4.41 2k9oA16 CYS 21 HB2 0.01 -0.03 -0.36 -0.04 2.97 2.55 2k9oA16 CYS 21 HB3 0.02 0.09 0.02 -0.04 2.97 3.06 2k9oA16 LYS 22 H 0.05 0.11 0.05 -0.55 8.42 8.07 2k9oA16 LYS 22 HA 0.07 0.08 0.39 -0.75 4.32 4.10 2k9oA16 LYS 22 HB2 0.15 -0.04 -0.26 -0.04 1.87 1.69 2k9oA16 LYS 22 HB3 0.20 -0.11 0.11 -0.04 1.79 1.96 2k9oA16 LYS 22 HG2 0.06 -0.00 -0.01 -0.04 1.46 1.47 2k9oA16 LYS 22 HG3 0.07 0.02 0.01 -0.04 1.46 1.52 2k9oA16 LYS 22 HD2 0.16 0.08 0.03 -0.04 1.69 1.92 2k9oA16 LYS 22 HD3 0.07 -0.06 0.03 -0.04 1.68 1.68 2k9oA16 LYS 22 HE2 0.03 -0.04 0.04 -0.04 2.99 2.99 2k9oA16 LYS 22 HE3 0.04 -0.04 0.02 -0.04 2.99 2.96 2k9oA16 ASN 23 H 0.18 0.08 0.15 -0.55 8.53 8.39 2k9oA16 ASN 23 HA 0.04 0.07 0.28 -0.75 4.76 4.40 2k9oA16 ASN 23 HB2 0.28 -0.02 0.13 -0.04 2.88 3.23 2k9oA16 ASN 23 HB3 0.13 0.05 0.10 -0.04 2.79 3.02 2k9oA16 ASN 23 HD21 0.14 0.01 0.05 -0.04 7.03 7.19 2k9oA16 ASN 23 HD22 0.08 0.03 0.05 -0.04 7.74 7.85 2k9oA16 GLY 24 H -0.02 0.20 0.26 -0.55 8.43 8.32 2k9oA16 GLY 24 HA2 -0.46 0.07 0.92 -0.51 4.01 4.03 2k9oA16 GLY 24 HA3 -0.20 0.07 0.22 -0.51 4.01 3.59 2k9oA16 LYS 25 H -0.47 0.74 0.36 -0.55 8.42 8.50 2k9oA16 LYS 25 HA -0.07 0.09 0.85 -0.75 4.32 4.43 2k9oA16 LYS 25 HB2 0.03 -0.02 -0.11 -0.04 1.87 1.73 2k9oA16 LYS 25 HB3 -0.30 0.02 0.11 -0.04 1.79 1.58 2k9oA16 LYS 25 HG2 0.01 -0.04 0.09 -0.04 1.46 1.49 2k9oA16 LYS 25 HG3 0.11 -0.03 0.01 -0.04 1.46 1.51 2k9oA16 LYS 25 HD2 0.08 -0.06 -0.06 -0.04 1.69 1.60 2k9oA16 LYS 25 HD3 -0.03 0.08 -0.37 -0.04 1.68 1.31 2k9oA16 LYS 25 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 2k9oA16 LYS 25 HE3 0.06 -0.07 -0.00 -0.04 2.99 2.93 2k9oA16 CYS 26 H -0.04 0.12 0.19 -0.55 8.50 8.22 2k9oA16 CYS 26 HA -0.06 0.13 0.62 -0.75 4.58 4.53 2k9oA16 CYS 26 HB2 -0.03 -0.01 0.02 -0.04 2.97 2.90 2k9oA16 CYS 26 HB3 -0.02 -0.02 0.11 -0.04 2.97 3.00 2k9oA16 MET 27 H -0.03 0.55 0.12 -0.55 8.47 8.56 2k9oA16 MET 27 HA -0.01 0.16 0.61 -0.75 4.52 4.53 2k9oA16 MET 27 HB2 -0.02 0.10 -0.20 -0.04 2.15 1.98 2k9oA16 MET 27 HB3 -0.02 -0.04 0.04 -0.04 2.03 1.97 2k9oA16 MET 27 HG2 -0.01 0.03 0.02 -0.04 2.63 2.64 2k9oA16 MET 27 HG3 -0.01 -0.13 0.12 -0.04 2.56 2.51 2k9oA16 MET 27 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 2k9oA16 ASN 28 H -0.01 0.17 0.09 -0.55 8.53 8.23 2k9oA16 ASN 28 HA -0.01 0.11 0.61 -0.75 4.76 4.72 2k9oA16 ASN 28 HB2 -0.01 0.05 0.16 -0.04 2.88 3.04 2k9oA16 ASN 28 HB3 -0.01 0.03 0.14 -0.04 2.79 2.91 2k9oA16 ASN 28 HD21 -0.01 0.03 0.07 -0.04 7.03 7.09 2k9oA16 ASN 28 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 2k9oA16 ARG 29 H -0.01 0.34 0.22 -0.55 8.46 8.46 2k9oA16 ARG 29 HA -0.01 0.05 0.26 -0.75 4.34 3.89 2k9oA16 ARG 29 HB2 -0.01 -0.08 0.19 -0.04 1.90 1.96 2k9oA16 ARG 29 HB3 -0.01 0.03 0.09 -0.04 1.80 1.87 2k9oA16 ARG 29 HG2 -0.01 -0.06 -0.38 -0.04 1.67 1.18 2k9oA16 ARG 29 HG3 -0.01 0.15 -0.01 -0.04 1.67 1.76 2k9oA16 ARG 29 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 2k9oA16 ARG 29 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 2k9oA16 LYS 30 H -0.02 0.11 -1.00 -0.55 8.42 6.95 2k9oA16 LYS 30 HA -0.03 0.39 0.76 -0.75 4.32 4.70 2k9oA16 LYS 30 HB2 -0.02 -0.09 -0.03 -0.04 1.87 1.68 2k9oA16 LYS 30 HB3 -0.03 -0.06 0.09 -0.04 1.79 1.75 2k9oA16 LYS 30 HG2 -0.02 0.09 -0.02 -0.04 1.46 1.47 2k9oA16 LYS 30 HG3 -0.02 0.13 0.03 -0.04 1.46 1.57 2k9oA16 LYS 30 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.64 2k9oA16 LYS 30 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2k9oA16 LYS 30 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2k9oA16 LYS 30 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2k9oA16 CYS 31 H -0.04 0.21 0.12 -0.55 8.50 8.24 2k9oA16 CYS 31 HA -0.08 0.17 0.65 -0.75 4.58 4.57 2k9oA16 CYS 31 HB2 -0.05 0.01 -0.44 -0.04 2.97 2.45 2k9oA16 CYS 31 HB3 -0.06 0.00 -0.28 -0.04 2.97 2.59 2k9oA16 LYS 32 H -0.18 0.64 0.22 -0.55 8.42 8.55 2k9oA16 LYS 32 HA -0.13 0.20 0.92 -0.75 4.32 4.56 2k9oA16 LYS 32 HB2 -0.12 -0.06 -0.08 -0.04 1.87 1.57 2k9oA16 LYS 32 HB3 -0.26 0.02 0.16 -0.04 1.79 1.67 2k9oA16 LYS 32 HG2 -0.10 -0.06 -0.07 -0.04 1.46 1.19 2k9oA16 LYS 32 HG3 -0.32 -0.02 -0.35 -0.04 1.46 0.72 2k9oA16 LYS 32 HD2 -0.10 0.31 -0.01 -0.04 1.69 1.85 2k9oA16 LYS 32 HD3 -0.06 -0.12 -0.05 -0.04 1.68 1.41 2k9oA16 LYS 32 HE2 -0.00 -0.10 -0.06 -0.04 2.99 2.78 2k9oA16 LYS 32 HE3 -0.02 0.08 -0.11 -0.04 2.99 2.90 2k9oA16 CYS 33 H -0.14 0.94 0.35 -0.55 8.50 9.10 2k9oA16 CYS 33 HA -0.25 -0.04 0.89 -0.75 4.58 4.42 2k9oA16 CYS 33 HB2 -0.07 0.30 0.12 -0.04 2.97 3.28 2k9oA16 CYS 33 HB3 -0.06 -0.06 -0.07 -0.04 2.97 2.74 2k9oA16 TYR 34 H -0.29 0.49 0.39 -0.55 8.29 8.33 2k9oA16 TYR 34 HA -0.23 0.09 0.35 -0.75 4.56 4.01 2k9oA16 TYR 34 HB2 -1.20 -0.02 0.07 -0.04 3.06 1.87 2k9oA16 TYR 34 HB3 -0.93 -0.01 -0.01 -0.04 2.98 1.99 2k9oA16 TYR 34 HD2 -0.22 0.00 -0.06 -0.04 7.15 6.83 2k9oA16 TYR 34 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 2k9oA16 TYR 35 H -0.13 0.21 -0.04 -0.55 8.29 7.77 2k9oA16 TYR 35 HA 0.06 0.20 0.72 -0.75 4.56 4.79 2k9oA16 TYR 35 HB2 0.05 -0.09 0.04 -0.04 3.06 3.02 2k9oA16 TYR 35 HB3 0.04 0.02 0.14 -0.04 2.98 3.14 2k9oA16 TYR 35 HD2 0.06 0.01 -0.05 -0.04 7.15 7.12 2k9oA16 TYR 35 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 2k9oA16 CYS 36 H 0.04 0.24 -0.35 -0.55 8.50 7.88 2k9oA16 CYS 36 HA 0.05 0.14 0.16 -0.75 4.58 4.18 2k9oA16 CYS 36 HB2 0.06 -0.00 -0.04 -0.04 2.97 2.94 2k9oA16 CYS 36 HB3 0.03 0.04 -0.02 -0.04 2.97 2.98