============================================================================= 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 2.038 -6.700 -5.504 -99.200 -91.000 TYR 35 0.840 7.552 -7.090 -5.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9oA13 ALA 1 HA 0.00 -0.09 0.20 -0.75 4.34 3.70 2k9oA13 ALA 1 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 2k9oA13 ALA 2 H -0.00 0.19 0.12 -0.55 8.40 8.16 2k9oA13 ALA 2 HA -0.00 0.04 0.33 -0.75 4.34 3.95 2k9oA13 ALA 2 HB3 -0.01 0.07 0.05 -0.04 1.41 1.48 2k9oA13 ALA 3 H -0.00 0.18 0.04 -0.55 8.40 8.07 2k9oA13 ALA 3 HA -0.00 0.12 0.61 -0.75 4.34 4.31 2k9oA13 ALA 3 HB3 -0.00 0.01 0.14 -0.04 1.41 1.51 2k9oA13 ILE 4 H -0.01 0.47 0.20 -0.55 8.25 8.36 2k9oA13 ILE 4 HA -0.01 0.13 0.82 -0.75 4.18 4.37 2k9oA13 ILE 4 HB -0.01 0.04 -0.06 -0.04 1.89 1.82 2k9oA13 ILE 4 HG12 -0.01 0.14 -0.09 -0.04 1.49 1.49 2k9oA13 ILE 4 HG13 -0.02 0.01 -0.27 -0.04 1.21 0.89 2k9oA13 ILE 4 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.67 2k9oA13 ILE 4 HD13 -0.02 0.01 -0.29 -0.04 0.88 0.54 2k9oA13 SER 5 H -0.01 0.14 0.16 -0.55 8.46 8.20 2k9oA13 SER 5 HA -0.01 0.22 0.74 -0.75 4.49 4.69 2k9oA13 SER 5 HB2 -0.01 0.10 0.23 -0.04 3.95 4.23 2k9oA13 SER 5 HB3 -0.01 0.03 0.19 -0.04 3.93 4.10 2k9oA13 CYS 6 H -0.01 0.43 0.00 -0.55 8.50 8.37 2k9oA13 CYS 6 HA -0.02 0.22 0.33 -0.75 4.58 4.35 2k9oA13 CYS 6 HB2 -0.02 -0.12 -0.39 -0.04 2.97 2.40 2k9oA13 CYS 6 HB3 -0.01 -0.05 -0.07 -0.04 2.97 2.79 2k9oA13 VAL 7 H -0.01 -0.01 -0.26 -0.55 8.24 7.41 2k9oA13 VAL 7 HA -0.01 0.04 0.33 -0.75 4.13 3.73 2k9oA13 VAL 7 HB -0.01 -0.09 0.08 -0.04 2.12 2.07 2k9oA13 VAL 7 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.89 2k9oA13 VAL 7 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 2k9oA13 GLY 8 H -0.01 -0.13 -0.20 -0.55 8.43 7.55 2k9oA13 GLY 8 HA2 -0.01 -0.11 0.26 -0.51 4.01 3.64 2k9oA13 GLY 8 HA3 -0.01 0.04 0.25 -0.51 4.01 3.77 2k9oA13 SER 9 H -0.01 0.04 0.09 -0.55 8.46 8.04 2k9oA13 SER 9 HA -0.01 0.13 0.78 -0.75 4.49 4.64 2k9oA13 SER 9 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 2k9oA13 SER 9 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.94 2k9oA13 PRO 10 HA -0.01 0.13 0.58 -0.51 4.44 4.62 2k9oA13 PRO 10 HB2 -0.02 -0.14 0.07 -0.04 2.28 2.16 2k9oA13 PRO 10 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 2k9oA13 PRO 10 HG2 -0.02 0.02 -0.21 -0.04 2.03 1.79 2k9oA13 PRO 10 HG3 -0.01 0.06 -0.08 -0.04 2.03 1.95 2k9oA13 PRO 10 HD2 -0.01 -0.08 0.15 -0.04 3.68 3.70 2k9oA13 PRO 10 HD3 -0.01 0.14 0.08 -0.04 3.65 3.82 2k9oA13 GLU 11 H -0.02 -0.01 0.06 -0.55 8.60 8.09 2k9oA13 GLU 11 HA -0.02 0.39 0.62 -0.75 4.29 4.52 2k9oA13 GLU 11 HB2 -0.03 -0.11 0.16 -0.04 2.09 2.07 2k9oA13 GLU 11 HB3 -0.03 -0.00 0.02 -0.04 1.99 1.94 2k9oA13 GLU 11 HG2 -0.02 0.13 -0.08 -0.04 2.34 2.33 2k9oA13 GLU 11 HG3 -0.02 -0.05 0.00 -0.04 2.34 2.23 2k9oA13 CYS 12 H -0.04 0.01 0.02 -0.55 8.50 7.93 2k9oA13 CYS 12 HA -0.05 0.17 0.45 -0.75 4.58 4.40 2k9oA13 CYS 12 HB2 -0.07 0.14 -0.41 -0.04 2.97 2.59 2k9oA13 CYS 12 HB3 -0.10 0.13 -0.31 -0.04 2.97 2.64 2k9oA13 PRO 13 HA -0.07 0.01 0.04 -0.51 4.44 3.91 2k9oA13 PRO 13 HB2 -0.03 0.24 -0.05 -0.04 2.28 2.40 2k9oA13 PRO 13 HB3 -0.08 -0.15 -0.21 -0.04 2.02 1.54 2k9oA13 PRO 13 HG2 -0.04 0.05 0.10 -0.04 2.03 2.10 2k9oA13 PRO 13 HG3 -0.07 0.03 0.12 -0.04 2.03 2.07 2k9oA13 PRO 13 HD2 -0.06 -0.16 0.22 -0.04 3.68 3.64 2k9oA13 PRO 13 HD3 -0.11 0.35 0.17 -0.04 3.65 4.02 2k9oA13 PRO 14 HA -0.01 0.08 0.30 -0.51 4.44 4.30 2k9oA13 PRO 14 HB2 -0.01 0.09 -0.03 -0.04 2.28 2.29 2k9oA13 PRO 14 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 2k9oA13 PRO 14 HG2 -0.02 0.06 -0.09 -0.04 2.03 1.94 2k9oA13 PRO 14 HG3 -0.02 0.03 0.01 -0.04 2.03 2.01 2k9oA13 PRO 14 HD2 -0.03 -0.07 -0.38 -0.04 3.68 3.15 2k9oA13 PRO 14 HD3 -0.03 0.15 0.08 -0.04 3.65 3.81 2k9oA13 LYS 15 H -0.02 0.22 -0.35 -0.55 8.42 7.72 2k9oA13 LYS 15 HA -0.01 0.14 0.42 -0.75 4.32 4.10 2k9oA13 LYS 15 HB2 -0.01 -0.01 -0.03 -0.04 1.87 1.77 2k9oA13 LYS 15 HB3 -0.02 -0.05 -0.08 -0.04 1.79 1.61 2k9oA13 LYS 15 HG2 -0.03 -0.13 -0.25 -0.04 1.46 1.02 2k9oA13 LYS 15 HG3 -0.03 0.09 -0.14 -0.04 1.46 1.34 2k9oA13 LYS 15 HD2 -0.03 0.03 -0.25 -0.04 1.69 1.41 2k9oA13 LYS 15 HD3 -0.02 -0.09 -0.18 -0.04 1.68 1.35 2k9oA13 LYS 15 HE2 -0.02 -0.28 -0.19 -0.04 2.99 2.46 2k9oA13 LYS 15 HE3 -0.02 -0.25 -0.79 -0.04 2.99 1.88 2k9oA13 CYS 16 H -0.02 0.19 -0.27 -0.55 8.50 7.85 2k9oA13 CYS 16 HA -0.02 0.02 0.18 -0.75 4.58 4.01 2k9oA13 CYS 16 HB2 -0.02 0.03 -0.00 -0.04 2.97 2.93 2k9oA13 CYS 16 HB3 -0.02 0.04 -0.13 -0.04 2.97 2.83 2k9oA13 ARG 17 H -0.01 0.27 -0.33 -0.55 8.46 7.83 2k9oA13 ARG 17 HA -0.00 0.14 0.42 -0.75 4.34 4.14 2k9oA13 ARG 17 HB2 0.00 -0.10 0.06 -0.04 1.90 1.82 2k9oA13 ARG 17 HB3 -0.00 0.19 -0.14 -0.04 1.80 1.82 2k9oA13 ARG 17 HG2 -0.00 -0.07 -0.42 -0.04 1.67 1.13 2k9oA13 ARG 17 HG3 0.00 -0.12 -0.39 -0.04 1.67 1.12 2k9oA13 ARG 17 HD2 0.01 0.19 -0.25 -0.04 3.22 3.12 2k9oA13 ARG 17 HD3 0.01 -0.05 -0.12 -0.04 3.22 3.01 2k9oA13 ALA 18 H -0.00 0.15 0.10 -0.55 8.40 8.09 2k9oA13 ALA 18 HA -0.00 0.11 0.27 -0.75 4.34 3.96 2k9oA13 ALA 18 HB3 -0.00 0.00 0.12 -0.04 1.41 1.50 2k9oA13 GLN 19 H 0.00 0.04 -0.08 -0.55 8.47 7.88 2k9oA13 GLN 19 HA 0.00 0.10 0.53 -0.75 4.36 4.23 2k9oA13 GLN 19 HB2 0.00 0.01 0.14 -0.04 2.15 2.27 2k9oA13 GLN 19 HB3 0.00 -0.06 0.06 -0.04 2.02 1.99 2k9oA13 GLN 19 HG2 0.00 0.25 -0.20 -0.04 2.40 2.41 2k9oA13 GLN 19 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.31 2k9oA13 GLN 19 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 2k9oA13 GLN 19 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 2k9oA13 GLY 20 H -0.00 0.31 -0.67 -0.55 8.43 7.53 2k9oA13 GLY 20 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 2k9oA13 GLY 20 HA3 -0.01 0.02 0.41 -0.51 4.01 3.92 2k9oA13 CYS 21 H -0.01 0.63 0.14 -0.55 8.50 8.71 2k9oA13 CYS 21 HA 0.01 0.10 0.71 -0.75 4.58 4.65 2k9oA13 CYS 21 HB2 -0.03 0.11 0.07 -0.04 2.97 3.08 2k9oA13 CYS 21 HB3 -0.01 -0.12 -0.04 -0.04 2.97 2.76 2k9oA13 LYS 22 H 0.04 0.15 0.04 -0.55 8.42 8.10 2k9oA13 LYS 22 HA 0.05 0.09 0.28 -0.75 4.32 3.99 2k9oA13 LYS 22 HB2 0.18 -0.13 0.03 -0.04 1.87 1.92 2k9oA13 LYS 22 HB3 0.13 0.03 0.02 -0.04 1.79 1.93 2k9oA13 LYS 22 HG2 0.06 0.02 0.04 -0.04 1.46 1.54 2k9oA13 LYS 22 HG3 0.08 -0.03 0.01 -0.04 1.46 1.48 2k9oA13 LYS 22 HD2 0.13 0.17 0.08 -0.04 1.69 2.03 2k9oA13 LYS 22 HD3 0.07 -0.04 0.03 -0.04 1.68 1.69 2k9oA13 LYS 22 HE2 0.03 -0.03 0.04 -0.04 2.99 3.00 2k9oA13 LYS 22 HE3 0.04 -0.03 0.03 -0.04 2.99 2.99 2k9oA13 ASN 23 H 0.01 0.08 -0.06 -0.55 8.53 8.02 2k9oA13 ASN 23 HA -0.05 0.19 0.54 -0.75 4.76 4.69 2k9oA13 ASN 23 HB2 0.19 0.10 -0.17 -0.04 2.88 2.96 2k9oA13 ASN 23 HB3 -0.07 -0.10 -0.04 -0.04 2.79 2.54 2k9oA13 ASN 23 HD21 0.05 0.13 0.15 -0.04 7.03 7.31 2k9oA13 ASN 23 HD22 0.02 0.00 0.07 -0.04 7.74 7.79 2k9oA13 GLY 24 H -0.27 0.27 0.18 -0.55 8.43 8.06 2k9oA13 GLY 24 HA2 -0.80 0.15 0.60 -0.51 4.01 3.45 2k9oA13 GLY 24 HA3 -0.28 0.02 0.29 -0.51 4.01 3.53 2k9oA13 LYS 25 H -0.47 0.67 0.32 -0.55 8.42 8.38 2k9oA13 LYS 25 HA -0.14 0.11 0.69 -0.75 4.32 4.22 2k9oA13 LYS 25 HB2 -0.26 0.01 0.01 -0.04 1.87 1.59 2k9oA13 LYS 25 HB3 -0.03 0.04 0.14 -0.04 1.79 1.90 2k9oA13 LYS 25 HG2 -0.11 0.05 0.06 -0.04 1.46 1.42 2k9oA13 LYS 25 HG3 -0.32 -0.10 -0.46 -0.04 1.46 0.54 2k9oA13 LYS 25 HD2 0.13 -0.01 -0.04 -0.04 1.69 1.72 2k9oA13 LYS 25 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2k9oA13 LYS 25 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 2k9oA13 LYS 25 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2k9oA13 CYS 26 H -0.03 0.16 0.18 -0.55 8.50 8.27 2k9oA13 CYS 26 HA -0.01 0.31 0.96 -0.75 4.58 5.08 2k9oA13 CYS 26 HB2 -0.02 0.02 -0.01 -0.04 2.97 2.93 2k9oA13 CYS 26 HB3 -0.01 -0.17 0.06 -0.04 2.97 2.81 2k9oA13 MET 27 H 0.00 0.03 0.19 -0.55 8.47 8.15 2k9oA13 MET 27 HA 0.01 0.18 0.71 -0.75 4.52 4.68 2k9oA13 MET 27 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 2k9oA13 MET 27 HB3 0.01 0.04 0.04 -0.04 2.03 2.08 2k9oA13 MET 27 HG2 0.03 0.10 -0.09 -0.04 2.63 2.64 2k9oA13 MET 27 HG3 0.03 -0.06 -0.40 -0.04 2.56 2.10 2k9oA13 MET 27 HE3 0.01 0.00 -0.02 -0.04 2.10 2.06 2k9oA13 ASN 28 H 0.00 0.07 0.10 -0.55 8.53 8.16 2k9oA13 ASN 28 HA 0.00 0.21 0.78 -0.75 4.76 5.00 2k9oA13 ASN 28 HB2 0.00 0.05 -0.12 -0.04 2.88 2.78 2k9oA13 ASN 28 HB3 0.00 -0.00 0.14 -0.04 2.79 2.89 2k9oA13 ASN 28 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 2k9oA13 ASN 28 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2k9oA13 ARG 29 H -0.00 0.24 -0.04 -0.55 8.46 8.11 2k9oA13 ARG 29 HA -0.01 0.04 0.27 -0.75 4.34 3.89 2k9oA13 ARG 29 HB2 -0.01 -0.06 0.21 -0.04 1.90 2.01 2k9oA13 ARG 29 HB3 -0.00 0.05 0.08 -0.04 1.80 1.88 2k9oA13 ARG 29 HG2 -0.00 -0.05 -0.41 -0.04 1.67 1.17 2k9oA13 ARG 29 HG3 -0.00 0.09 -0.02 -0.04 1.67 1.70 2k9oA13 ARG 29 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.18 2k9oA13 ARG 29 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.18 2k9oA13 LYS 30 H -0.00 -0.09 -0.35 -0.55 8.42 7.42 2k9oA13 LYS 30 HA -0.01 0.22 0.89 -0.75 4.32 4.67 2k9oA13 LYS 30 HB2 -0.00 -0.11 -0.00 -0.04 1.87 1.72 2k9oA13 LYS 30 HB3 -0.00 0.09 -0.01 -0.04 1.79 1.82 2k9oA13 LYS 30 HG2 -0.00 0.02 -0.10 -0.04 1.46 1.34 2k9oA13 LYS 30 HG3 -0.00 0.06 -0.28 -0.04 1.46 1.20 2k9oA13 LYS 30 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.60 2k9oA13 LYS 30 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 2k9oA13 LYS 30 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2k9oA13 LYS 30 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 2k9oA13 CYS 31 H -0.01 0.52 0.27 -0.55 8.50 8.72 2k9oA13 CYS 31 HA -0.04 0.10 0.58 -0.75 4.58 4.47 2k9oA13 CYS 31 HB2 -0.03 0.09 -0.13 -0.04 2.97 2.85 2k9oA13 CYS 31 HB3 -0.03 0.05 0.10 -0.04 2.97 3.05 2k9oA13 LYS 32 H -0.05 0.69 0.32 -0.55 8.42 8.82 2k9oA13 LYS 32 HA 0.01 0.12 0.88 -0.75 4.32 4.57 2k9oA13 LYS 32 HB2 0.08 0.02 0.13 -0.04 1.87 2.06 2k9oA13 LYS 32 HB3 0.13 0.04 -0.00 -0.04 1.79 1.92 2k9oA13 LYS 32 HG2 0.02 0.09 -0.11 -0.04 1.46 1.42 2k9oA13 LYS 32 HG3 0.02 -0.04 -0.23 -0.04 1.46 1.18 2k9oA13 LYS 32 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.56 2k9oA13 LYS 32 HD3 0.06 -0.03 -0.08 -0.04 1.68 1.59 2k9oA13 LYS 32 HE2 0.06 0.02 -0.05 -0.04 2.99 2.99 2k9oA13 LYS 32 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 2k9oA13 CYS 33 H -0.02 0.20 0.09 -0.55 8.50 8.22 2k9oA13 CYS 33 HA -0.19 0.07 0.98 -0.75 4.58 4.70 2k9oA13 CYS 33 HB2 -0.03 0.06 0.07 -0.04 2.97 3.04 2k9oA13 CYS 33 HB3 -0.04 -0.04 0.01 -0.04 2.97 2.85 2k9oA13 TYR 34 H -0.17 0.44 0.21 -0.55 8.29 8.22 2k9oA13 TYR 34 HA -0.24 0.17 0.42 -0.75 4.56 4.16 2k9oA13 TYR 34 HB2 -1.11 -0.08 0.01 -0.04 3.06 1.84 2k9oA13 TYR 34 HB3 -1.22 0.04 -0.09 -0.04 2.98 1.66 2k9oA13 TYR 34 HD2 -0.32 0.02 -0.28 -0.04 7.15 6.53 2k9oA13 TYR 34 HE2 -0.06 0.01 -0.07 -0.04 6.85 6.70 2k9oA13 TYR 35 H -0.11 0.05 0.09 -0.55 8.29 7.77 2k9oA13 TYR 35 HA 0.05 0.25 0.68 -0.75 4.56 4.78 2k9oA13 TYR 35 HB2 0.06 -0.06 0.08 -0.04 3.06 3.09 2k9oA13 TYR 35 HB3 0.04 0.05 0.14 -0.04 2.98 3.17 2k9oA13 TYR 35 HD2 0.06 0.07 -0.14 -0.04 7.15 7.10 2k9oA13 TYR 35 HE2 0.05 0.03 -0.07 -0.04 6.85 6.82 2k9oA13 CYS 36 H 0.07 0.24 -0.26 -0.55 8.50 7.99 2k9oA13 CYS 36 HA 0.06 0.24 0.68 -0.75 4.58 4.81 2k9oA13 CYS 36 HB2 0.03 0.11 0.04 -0.04 2.97 3.11 2k9oA13 CYS 36 HB3 0.05 -0.22 -0.12 -0.04 2.97 2.64