============================================================================= 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 2.466 -7.354 -5.737 -99.200 -91.000 TYR 35 0.840 8.373 -8.461 -4.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9oA11 ALA 1 HA -0.01 -0.11 0.24 -0.75 4.34 3.70 2k9oA11 ALA 1 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 2k9oA11 ALA 2 H -0.02 0.18 0.14 -0.55 8.40 8.15 2k9oA11 ALA 2 HA -0.05 0.15 0.85 -0.75 4.34 4.53 2k9oA11 ALA 2 HB3 -0.05 0.01 -0.03 -0.04 1.41 1.31 2k9oA11 ALA 3 H -0.04 0.14 0.16 -0.55 8.40 8.12 2k9oA11 ALA 3 HA -0.02 -0.04 0.37 -0.75 4.34 3.89 2k9oA11 ALA 3 HB3 -0.02 0.05 0.02 -0.04 1.41 1.41 2k9oA11 ILE 4 H -0.03 0.15 -0.42 -0.55 8.25 7.40 2k9oA11 ILE 4 HA -0.02 0.08 0.36 -0.75 4.18 3.85 2k9oA11 ILE 4 HB -0.02 0.04 -0.09 -0.04 1.89 1.78 2k9oA11 ILE 4 HG12 -0.04 0.03 -0.16 -0.04 1.49 1.28 2k9oA11 ILE 4 HG13 -0.03 -0.07 -0.42 -0.04 1.21 0.65 2k9oA11 ILE 4 HG23 -0.02 0.06 -0.15 -0.04 0.93 0.79 2k9oA11 ILE 4 HD13 -0.03 0.01 -0.23 -0.04 0.88 0.58 2k9oA11 SER 5 H -0.01 0.13 0.15 -0.55 8.46 8.18 2k9oA11 SER 5 HA -0.01 0.18 0.65 -0.75 4.49 4.55 2k9oA11 SER 5 HB2 -0.01 0.03 0.23 -0.04 3.95 4.16 2k9oA11 SER 5 HB3 -0.01 -0.12 0.14 -0.04 3.93 3.89 2k9oA11 CYS 6 H -0.02 0.81 0.32 -0.55 8.50 9.07 2k9oA11 CYS 6 HA -0.02 0.15 0.32 -0.75 4.58 4.27 2k9oA11 CYS 6 HB2 -0.03 -0.08 -0.48 -0.04 2.97 2.35 2k9oA11 CYS 6 HB3 -0.02 -0.03 -0.12 -0.04 2.97 2.76 2k9oA11 VAL 7 H -0.01 0.01 -0.10 -0.55 8.24 7.58 2k9oA11 VAL 7 HA -0.01 0.10 0.51 -0.75 4.13 3.98 2k9oA11 VAL 7 HB -0.01 0.04 -0.01 -0.04 2.12 2.11 2k9oA11 VAL 7 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 2k9oA11 VAL 7 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.88 2k9oA11 GLY 8 H -0.01 -0.15 -0.28 -0.55 8.43 7.44 2k9oA11 GLY 8 HA2 -0.01 -0.11 0.28 -0.51 4.01 3.67 2k9oA11 GLY 8 HA3 -0.01 0.17 0.22 -0.51 4.01 3.88 2k9oA11 SER 9 H -0.01 0.32 0.05 -0.55 8.46 8.27 2k9oA11 SER 9 HA -0.00 0.10 0.48 -0.75 4.49 4.32 2k9oA11 SER 9 HB2 -0.00 0.06 0.01 -0.04 3.95 3.97 2k9oA11 SER 9 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.92 2k9oA11 PRO 10 HA -0.00 0.12 0.70 -0.51 4.44 4.75 2k9oA11 PRO 10 HB2 -0.00 -0.08 -0.10 -0.04 2.28 2.06 2k9oA11 PRO 10 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 2k9oA11 PRO 10 HG2 -0.01 0.05 -0.22 -0.04 2.03 1.82 2k9oA11 PRO 10 HG3 -0.00 0.07 -0.09 -0.04 2.03 1.97 2k9oA11 PRO 10 HD2 -0.01 0.01 0.18 -0.04 3.68 3.82 2k9oA11 PRO 10 HD3 -0.00 0.12 0.09 -0.04 3.65 3.82 2k9oA11 GLU 11 H -0.00 0.04 0.03 -0.55 8.60 8.12 2k9oA11 GLU 11 HA -0.01 0.27 0.24 -0.75 4.29 4.04 2k9oA11 GLU 11 HB2 -0.00 -0.14 0.17 -0.04 2.09 2.07 2k9oA11 GLU 11 HB3 -0.01 0.02 0.03 -0.04 1.99 2.00 2k9oA11 GLU 11 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.32 2k9oA11 GLU 11 HG3 -0.00 0.11 -0.01 -0.04 2.34 2.39 2k9oA11 CYS 12 H -0.01 0.02 -0.03 -0.55 8.50 7.94 2k9oA11 CYS 12 HA -0.02 0.23 0.67 -0.75 4.58 4.70 2k9oA11 CYS 12 HB2 -0.04 -0.03 -0.15 -0.04 2.97 2.72 2k9oA11 CYS 12 HB3 -0.05 -0.03 -0.29 -0.04 2.97 2.56 2k9oA11 PRO 13 HA -0.01 0.00 0.01 -0.51 4.44 3.93 2k9oA11 PRO 13 HB2 0.01 0.12 0.03 -0.04 2.28 2.40 2k9oA11 PRO 13 HB3 0.02 0.11 -0.30 -0.04 2.02 1.81 2k9oA11 PRO 13 HG2 0.02 0.09 0.09 -0.04 2.03 2.18 2k9oA11 PRO 13 HG3 0.02 -0.09 0.05 -0.04 2.03 1.96 2k9oA11 PRO 13 HD2 -0.00 -0.03 0.15 -0.04 3.68 3.76 2k9oA11 PRO 13 HD3 -0.01 0.10 0.10 -0.04 3.65 3.80 2k9oA11 PRO 14 HA 0.01 0.06 0.36 -0.51 4.44 4.36 2k9oA11 PRO 14 HB2 0.00 0.09 -0.02 -0.04 2.28 2.30 2k9oA11 PRO 14 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2k9oA11 PRO 14 HG2 -0.00 0.06 -0.13 -0.04 2.03 1.91 2k9oA11 PRO 14 HG3 0.00 0.03 -0.01 -0.04 2.03 2.01 2k9oA11 PRO 14 HD2 -0.00 -0.08 -0.35 -0.04 3.68 3.20 2k9oA11 PRO 14 HD3 0.01 0.16 0.07 -0.04 3.65 3.84 2k9oA11 LYS 15 H -0.01 0.24 -0.45 -0.55 8.42 7.64 2k9oA11 LYS 15 HA -0.01 0.12 0.41 -0.75 4.32 4.08 2k9oA11 LYS 15 HB2 -0.01 -0.07 -0.15 -0.04 1.87 1.61 2k9oA11 LYS 15 HB3 -0.01 0.11 -0.11 -0.04 1.79 1.73 2k9oA11 LYS 15 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2k9oA11 LYS 15 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2k9oA11 LYS 15 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.51 2k9oA11 LYS 15 HD3 -0.01 -0.10 -0.01 -0.04 1.68 1.52 2k9oA11 LYS 15 HE2 -0.01 -0.21 0.04 -0.04 2.99 2.76 2k9oA11 LYS 15 HE3 -0.01 -0.09 -0.08 -0.04 2.99 2.77 2k9oA11 CYS 16 H -0.01 0.31 -0.21 -0.55 8.50 8.04 2k9oA11 CYS 16 HA -0.02 0.02 0.17 -0.75 4.58 4.00 2k9oA11 CYS 16 HB2 -0.01 0.05 -0.02 -0.04 2.97 2.95 2k9oA11 CYS 16 HB3 -0.01 0.01 -0.10 -0.04 2.97 2.82 2k9oA11 ARG 17 H -0.00 0.29 -0.50 -0.55 8.46 7.70 2k9oA11 ARG 17 HA -0.00 0.12 0.33 -0.75 4.34 4.04 2k9oA11 ARG 17 HB2 0.00 -0.11 0.12 -0.04 1.90 1.87 2k9oA11 ARG 17 HB3 0.00 0.17 -0.08 -0.04 1.80 1.86 2k9oA11 ARG 17 HG2 0.01 -0.04 -0.40 -0.04 1.67 1.20 2k9oA11 ARG 17 HG3 0.01 -0.23 -0.31 -0.04 1.67 1.10 2k9oA11 ARG 17 HD2 0.01 0.19 -0.16 -0.04 3.22 3.22 2k9oA11 ARG 17 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.07 2k9oA11 ALA 18 H 0.00 0.12 0.10 -0.55 8.40 8.07 2k9oA11 ALA 18 HA 0.00 0.12 0.36 -0.75 4.34 4.07 2k9oA11 ALA 18 HB3 0.00 -0.00 0.14 -0.04 1.41 1.50 2k9oA11 GLN 19 H 0.00 0.04 -0.02 -0.55 8.47 7.94 2k9oA11 GLN 19 HA 0.00 0.10 0.46 -0.75 4.36 4.16 2k9oA11 GLN 19 HB2 0.01 0.01 0.12 -0.04 2.15 2.25 2k9oA11 GLN 19 HB3 0.01 -0.07 0.09 -0.04 2.02 2.00 2k9oA11 GLN 19 HG2 0.01 -0.11 -0.01 -0.04 2.40 2.25 2k9oA11 GLN 19 HG3 0.01 0.23 -0.16 -0.04 2.39 2.43 2k9oA11 GLN 19 HE21 0.01 -0.05 0.02 -0.04 6.97 6.91 2k9oA11 GLN 19 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 2k9oA11 GLY 20 H 0.01 -0.04 -0.83 -0.55 8.43 7.02 2k9oA11 GLY 20 HA2 0.01 0.05 0.21 -0.51 4.01 3.76 2k9oA11 GLY 20 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 2k9oA11 CYS 21 H 0.01 0.57 0.07 -0.55 8.50 8.60 2k9oA11 CYS 21 HA 0.03 0.13 0.70 -0.75 4.58 4.68 2k9oA11 CYS 21 HB2 0.01 0.15 0.02 -0.04 2.97 3.11 2k9oA11 CYS 21 HB3 0.03 -0.09 -0.05 -0.04 2.97 2.81 2k9oA11 LYS 22 H 0.06 0.14 0.04 -0.55 8.42 8.10 2k9oA11 LYS 22 HA 0.06 0.09 0.30 -0.75 4.32 4.02 2k9oA11 LYS 22 HB2 0.17 -0.13 0.11 -0.04 1.87 1.99 2k9oA11 LYS 22 HB3 0.11 0.02 0.03 -0.04 1.79 1.91 2k9oA11 LYS 22 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 2k9oA11 LYS 22 HG3 0.08 0.02 0.07 -0.04 1.46 1.59 2k9oA11 LYS 22 HD2 0.14 0.04 0.08 -0.04 1.69 1.91 2k9oA11 LYS 22 HD3 0.04 -0.05 0.03 -0.04 1.68 1.66 2k9oA11 LYS 22 HE2 0.01 -0.04 0.05 -0.04 2.99 2.96 2k9oA11 LYS 22 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 2k9oA11 ASN 23 H 0.12 0.13 0.11 -0.55 8.53 8.35 2k9oA11 ASN 23 HA 0.07 0.14 0.55 -0.75 4.76 4.77 2k9oA11 ASN 23 HB2 0.14 0.08 -0.19 -0.04 2.88 2.88 2k9oA11 ASN 23 HB3 0.27 -0.04 -0.03 -0.04 2.79 2.95 2k9oA11 ASN 23 HD21 0.16 -0.02 0.01 -0.04 7.03 7.13 2k9oA11 ASN 23 HD22 0.12 0.02 0.06 -0.04 7.74 7.91 2k9oA11 GLY 24 H 0.04 0.26 0.21 -0.55 8.43 8.40 2k9oA11 GLY 24 HA2 -0.53 0.03 0.75 -0.51 4.01 3.75 2k9oA11 GLY 24 HA3 -0.19 0.06 0.32 -0.51 4.01 3.69 2k9oA11 LYS 25 H -0.39 0.74 0.30 -0.55 8.42 8.51 2k9oA11 LYS 25 HA -0.10 0.06 0.74 -0.75 4.32 4.27 2k9oA11 LYS 25 HB2 -0.24 0.04 -0.17 -0.04 1.87 1.46 2k9oA11 LYS 25 HB3 -0.44 -0.01 0.07 -0.04 1.79 1.37 2k9oA11 LYS 25 HG2 0.03 -0.04 -0.05 -0.04 1.46 1.36 2k9oA11 LYS 25 HG3 -0.05 0.14 -0.22 -0.04 1.46 1.29 2k9oA11 LYS 25 HD2 0.01 -0.03 0.14 -0.04 1.69 1.76 2k9oA11 LYS 25 HD3 0.12 -0.03 0.04 -0.04 1.68 1.77 2k9oA11 LYS 25 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 2k9oA11 LYS 25 HE3 0.05 -0.05 0.01 -0.04 2.99 2.96 2k9oA11 CYS 26 H -0.05 0.15 0.15 -0.55 8.50 8.20 2k9oA11 CYS 26 HA -0.06 0.17 0.94 -0.75 4.58 4.87 2k9oA11 CYS 26 HB2 -0.04 0.00 -0.02 -0.04 2.97 2.87 2k9oA11 CYS 26 HB3 -0.03 -0.00 0.05 -0.04 2.97 2.95 2k9oA11 MET 27 H -0.03 0.33 0.27 -0.55 8.47 8.49 2k9oA11 MET 27 HA -0.01 0.17 0.70 -0.75 4.52 4.63 2k9oA11 MET 27 HB2 -0.02 -0.07 0.03 -0.04 2.15 2.05 2k9oA11 MET 27 HB3 -0.01 0.00 0.05 -0.04 2.03 2.03 2k9oA11 MET 27 HG2 -0.04 -0.02 -0.48 -0.04 2.63 2.05 2k9oA11 MET 27 HG3 -0.02 -0.02 -0.09 -0.04 2.56 2.39 2k9oA11 MET 27 HE3 0.00 -0.02 0.01 -0.04 2.10 2.06 2k9oA11 ASN 28 H -0.02 0.05 0.12 -0.55 8.53 8.13 2k9oA11 ASN 28 HA -0.01 0.20 0.54 -0.75 4.76 4.73 2k9oA11 ASN 28 HB2 -0.01 0.05 0.18 -0.04 2.88 3.06 2k9oA11 ASN 28 HB3 -0.01 0.19 -0.03 -0.04 2.79 2.91 2k9oA11 ASN 28 HD21 -0.01 0.08 0.03 -0.04 7.03 7.09 2k9oA11 ASN 28 HD22 -0.01 0.04 0.02 -0.04 7.74 7.75 2k9oA11 ARG 29 H -0.01 0.15 0.19 -0.55 8.46 8.23 2k9oA11 ARG 29 HA -0.01 0.11 0.71 -0.75 4.34 4.39 2k9oA11 ARG 29 HB2 -0.01 0.01 0.02 -0.04 1.90 1.88 2k9oA11 ARG 29 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 2k9oA11 ARG 29 HG2 -0.01 -0.05 0.08 -0.04 1.67 1.65 2k9oA11 ARG 29 HG3 -0.01 0.04 0.05 -0.04 1.67 1.71 2k9oA11 ARG 29 HD2 -0.01 0.03 0.02 -0.04 3.22 3.23 2k9oA11 ARG 29 HD3 -0.01 -0.01 0.07 -0.04 3.22 3.23 2k9oA11 LYS 30 H -0.02 -0.11 -0.03 -0.55 8.42 7.71 2k9oA11 LYS 30 HA -0.03 0.51 0.76 -0.75 4.32 4.81 2k9oA11 LYS 30 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.79 2k9oA11 LYS 30 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 2k9oA11 LYS 30 HG2 -0.02 -0.15 -0.15 -0.04 1.46 1.11 2k9oA11 LYS 30 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.40 2k9oA11 LYS 30 HD2 -0.02 -0.03 -0.17 -0.04 1.69 1.43 2k9oA11 LYS 30 HD3 -0.02 0.12 -0.34 -0.04 1.68 1.40 2k9oA11 LYS 30 HE2 -0.01 -0.08 -0.06 -0.04 2.99 2.79 2k9oA11 LYS 30 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2k9oA11 CYS 31 H -0.04 0.26 0.15 -0.55 8.50 8.32 2k9oA11 CYS 31 HA -0.08 0.20 0.82 -0.75 4.58 4.78 2k9oA11 CYS 31 HB2 -0.04 0.04 -0.33 -0.04 2.97 2.59 2k9oA11 CYS 31 HB3 -0.05 0.01 -0.21 -0.04 2.97 2.67 2k9oA11 LYS 32 H -0.15 0.66 0.26 -0.55 8.42 8.64 2k9oA11 LYS 32 HA -0.10 0.14 0.99 -0.75 4.32 4.59 2k9oA11 LYS 32 HB2 -0.10 -0.09 -0.05 -0.04 1.87 1.59 2k9oA11 LYS 32 HB3 -0.18 0.03 0.13 -0.04 1.79 1.73 2k9oA11 LYS 32 HG2 -0.20 0.01 -0.33 -0.04 1.46 0.90 2k9oA11 LYS 32 HG3 -0.09 0.13 -0.03 -0.04 1.46 1.43 2k9oA11 LYS 32 HD2 -0.05 -0.05 -0.05 -0.04 1.69 1.50 2k9oA11 LYS 32 HD3 -0.08 -0.05 -0.05 -0.04 1.68 1.46 2k9oA11 LYS 32 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 2k9oA11 LYS 32 HE3 -0.04 0.10 -0.04 -0.04 2.99 2.97 2k9oA11 CYS 33 H -0.10 0.89 0.41 -0.55 8.50 9.15 2k9oA11 CYS 33 HA -0.18 -0.02 0.99 -0.75 4.58 4.61 2k9oA11 CYS 33 HB2 -0.04 0.33 0.15 -0.04 2.97 3.37 2k9oA11 CYS 33 HB3 -0.02 -0.14 0.02 -0.04 2.97 2.79 2k9oA11 TYR 34 H -0.09 0.41 0.29 -0.55 8.29 8.35 2k9oA11 TYR 34 HA -0.28 0.10 0.28 -0.75 4.56 3.89 2k9oA11 TYR 34 HB2 -0.47 -0.06 0.04 -0.04 3.06 2.53 2k9oA11 TYR 34 HB3 -1.18 0.02 -0.03 -0.04 2.98 1.74 2k9oA11 TYR 34 HD2 -0.14 -0.02 -0.13 -0.04 7.15 6.82 2k9oA11 TYR 34 HE2 -0.05 0.04 -0.08 -0.04 6.85 6.72 2k9oA11 TYR 35 H 0.06 0.07 -0.03 -0.55 8.29 7.84 2k9oA11 TYR 35 HA 0.05 0.21 0.74 -0.75 4.56 4.81 2k9oA11 TYR 35 HB2 0.05 -0.07 0.08 -0.04 3.06 3.08 2k9oA11 TYR 35 HB3 0.03 0.03 0.15 -0.04 2.98 3.15 2k9oA11 TYR 35 HD2 0.04 0.01 -0.04 -0.04 7.15 7.12 2k9oA11 TYR 35 HE2 -0.07 0.00 -0.04 -0.04 6.85 6.70 2k9oA11 CYS 36 H 0.06 0.44 -0.27 -0.55 8.50 8.18 2k9oA11 CYS 36 HA 0.06 0.13 0.17 -0.75 4.58 4.18 2k9oA11 CYS 36 HB2 0.07 0.17 0.11 -0.04 2.97 3.28 2k9oA11 CYS 36 HB3 0.05 -0.13 -0.09 -0.04 2.97 2.76