============================================================================= 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 3.553 -6.089 -6.645 -99.200 -91.000 TYR 35 0.840 8.531 -7.472 -5.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9oA12 ALA 1 HA 0.00 -0.17 0.23 -0.75 4.34 3.65 2k9oA12 ALA 1 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2k9oA12 ALA 2 H -0.00 0.17 0.15 -0.55 8.40 8.18 2k9oA12 ALA 2 HA 0.00 0.04 0.54 -0.75 4.34 4.17 2k9oA12 ALA 2 HB3 -0.00 0.05 -0.03 -0.04 1.41 1.39 2k9oA12 ALA 3 H -0.00 0.16 0.12 -0.55 8.40 8.14 2k9oA12 ALA 3 HA -0.00 0.08 0.81 -0.75 4.34 4.47 2k9oA12 ALA 3 HB3 -0.00 0.00 0.14 -0.04 1.41 1.51 2k9oA12 ILE 4 H -0.01 0.20 0.31 -0.55 8.25 8.20 2k9oA12 ILE 4 HA -0.01 0.14 0.80 -0.75 4.18 4.36 2k9oA12 ILE 4 HB -0.01 0.00 -0.03 -0.04 1.89 1.82 2k9oA12 ILE 4 HG12 -0.01 0.03 -0.28 -0.04 1.49 1.19 2k9oA12 ILE 4 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.15 2k9oA12 ILE 4 HG23 -0.01 0.06 -0.30 -0.04 0.93 0.65 2k9oA12 ILE 4 HD13 -0.02 -0.04 -0.35 -0.04 0.88 0.44 2k9oA12 SER 5 H -0.01 0.15 0.13 -0.55 8.46 8.18 2k9oA12 SER 5 HA -0.01 0.20 0.62 -0.75 4.49 4.55 2k9oA12 SER 5 HB2 -0.01 0.00 0.19 -0.04 3.95 4.10 2k9oA12 SER 5 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.92 2k9oA12 CYS 6 H -0.01 0.74 0.27 -0.55 8.50 8.96 2k9oA12 CYS 6 HA -0.01 0.30 0.43 -0.75 4.58 4.55 2k9oA12 CYS 6 HB2 -0.01 -0.01 -0.38 -0.04 2.97 2.53 2k9oA12 CYS 6 HB3 -0.01 -0.02 -0.15 -0.04 2.97 2.75 2k9oA12 VAL 7 H -0.01 0.02 -0.23 -0.55 8.24 7.48 2k9oA12 VAL 7 HA -0.01 0.09 0.30 -0.75 4.13 3.76 2k9oA12 VAL 7 HB -0.00 0.03 0.06 -0.04 2.12 2.17 2k9oA12 VAL 7 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 2k9oA12 VAL 7 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.80 2k9oA12 GLY 8 H -0.01 0.21 -0.52 -0.55 8.43 7.57 2k9oA12 GLY 8 HA2 -0.01 -0.05 0.19 -0.51 4.01 3.63 2k9oA12 GLY 8 HA3 -0.01 0.00 0.30 -0.51 4.01 3.80 2k9oA12 SER 9 H -0.01 0.18 0.01 -0.55 8.46 8.09 2k9oA12 SER 9 HA -0.01 0.13 0.61 -0.75 4.49 4.47 2k9oA12 SER 9 HB2 -0.01 -0.05 0.01 -0.04 3.95 3.86 2k9oA12 SER 9 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.86 2k9oA12 PRO 10 HA -0.02 0.13 0.62 -0.51 4.44 4.66 2k9oA12 PRO 10 HB2 -0.02 -0.11 -0.10 -0.04 2.28 2.01 2k9oA12 PRO 10 HB3 -0.01 0.06 0.03 -0.04 2.02 2.05 2k9oA12 PRO 10 HG2 -0.02 0.07 -0.23 -0.04 2.03 1.81 2k9oA12 PRO 10 HG3 -0.01 0.07 -0.10 -0.04 2.03 1.94 2k9oA12 PRO 10 HD2 -0.01 -0.04 0.17 -0.04 3.68 3.76 2k9oA12 PRO 10 HD3 -0.01 0.15 0.08 -0.04 3.65 3.83 2k9oA12 GLU 11 H -0.03 0.03 0.04 -0.55 8.60 8.10 2k9oA12 GLU 11 HA -0.02 0.32 0.46 -0.75 4.29 4.30 2k9oA12 GLU 11 HB2 -0.04 -0.14 0.15 -0.04 2.09 2.02 2k9oA12 GLU 11 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.88 2k9oA12 GLU 11 HG2 -0.02 0.13 -0.05 -0.04 2.34 2.35 2k9oA12 GLU 11 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.29 2k9oA12 CYS 12 H -0.04 0.03 -0.04 -0.55 8.50 7.90 2k9oA12 CYS 12 HA -0.03 0.24 0.63 -0.75 4.58 4.66 2k9oA12 CYS 12 HB2 -0.04 0.05 -0.61 -0.04 2.97 2.33 2k9oA12 CYS 12 HB3 -0.08 0.04 -0.33 -0.04 2.97 2.56 2k9oA12 PRO 13 HA -0.06 0.02 -0.03 -0.51 4.44 3.86 2k9oA12 PRO 13 HB2 -0.06 0.26 -0.10 -0.04 2.28 2.34 2k9oA12 PRO 13 HB3 -0.11 -0.16 -0.27 -0.04 2.02 1.44 2k9oA12 PRO 13 HG2 -0.07 0.07 0.09 -0.04 2.03 2.09 2k9oA12 PRO 13 HG3 -0.13 0.03 0.12 -0.04 2.03 2.02 2k9oA12 PRO 13 HD2 -0.07 -0.11 0.15 -0.04 3.68 3.61 2k9oA12 PRO 13 HD3 -0.12 0.18 0.01 -0.04 3.65 3.68 2k9oA12 PRO 14 HA -0.02 0.10 0.46 -0.51 4.44 4.47 2k9oA12 PRO 14 HB2 -0.01 0.09 -0.04 -0.04 2.28 2.28 2k9oA12 PRO 14 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 2k9oA12 PRO 14 HG2 -0.02 0.05 -0.11 -0.04 2.03 1.91 2k9oA12 PRO 14 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.00 2k9oA12 PRO 14 HD2 -0.04 -0.08 -0.30 -0.04 3.68 3.22 2k9oA12 PRO 14 HD3 -0.04 0.16 0.07 -0.04 3.65 3.80 2k9oA12 LYS 15 H -0.02 0.14 -0.41 -0.55 8.42 7.58 2k9oA12 LYS 15 HA -0.01 0.13 0.41 -0.75 4.32 4.10 2k9oA12 LYS 15 HB2 -0.02 -0.08 -0.18 -0.04 1.87 1.55 2k9oA12 LYS 15 HB3 -0.02 0.09 -0.18 -0.04 1.79 1.64 2k9oA12 LYS 15 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2k9oA12 LYS 15 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 2k9oA12 LYS 15 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.53 2k9oA12 LYS 15 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.56 2k9oA12 LYS 15 HE2 -0.01 -0.17 0.05 -0.04 2.99 2.82 2k9oA12 LYS 15 HE3 -0.01 -0.11 -0.07 -0.04 2.99 2.76 2k9oA12 CYS 16 H -0.02 0.23 -0.39 -0.55 8.50 7.77 2k9oA12 CYS 16 HA -0.01 0.02 0.13 -0.75 4.58 3.97 2k9oA12 CYS 16 HB2 -0.02 0.02 -0.09 -0.04 2.97 2.84 2k9oA12 CYS 16 HB3 -0.01 0.02 -0.07 -0.04 2.97 2.86 2k9oA12 ARG 17 H -0.01 0.29 -0.40 -0.55 8.46 7.79 2k9oA12 ARG 17 HA -0.00 0.11 0.33 -0.75 4.34 4.02 2k9oA12 ARG 17 HB2 0.00 -0.11 0.06 -0.04 1.90 1.82 2k9oA12 ARG 17 HB3 0.00 0.24 -0.14 -0.04 1.80 1.86 2k9oA12 ARG 17 HG2 0.00 -0.09 -0.47 -0.04 1.67 1.07 2k9oA12 ARG 17 HG3 0.00 -0.19 -0.35 -0.04 1.67 1.09 2k9oA12 ARG 17 HD2 0.01 0.23 -0.21 -0.04 3.22 3.21 2k9oA12 ARG 17 HD3 0.01 -0.08 -0.11 -0.04 3.22 3.00 2k9oA12 ALA 18 H 0.00 0.16 0.09 -0.55 8.40 8.11 2k9oA12 ALA 18 HA -0.00 0.10 0.28 -0.75 4.34 3.96 2k9oA12 ALA 18 HB3 0.00 0.01 0.10 -0.04 1.41 1.47 2k9oA12 GLN 19 H 0.00 0.04 -0.17 -0.55 8.47 7.80 2k9oA12 GLN 19 HA 0.00 0.12 0.67 -0.75 4.36 4.40 2k9oA12 GLN 19 HB2 0.00 0.01 0.14 -0.04 2.15 2.26 2k9oA12 GLN 19 HB3 0.00 -0.05 0.03 -0.04 2.02 1.95 2k9oA12 GLN 19 HG2 0.01 0.22 -0.16 -0.04 2.40 2.43 2k9oA12 GLN 19 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.32 2k9oA12 GLN 19 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 2k9oA12 GLN 19 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 2k9oA12 GLY 20 H -0.00 0.31 -0.46 -0.55 8.43 7.73 2k9oA12 GLY 20 HA2 -0.01 0.03 0.30 -0.51 4.01 3.83 2k9oA12 GLY 20 HA3 -0.01 0.01 0.42 -0.51 4.01 3.93 2k9oA12 CYS 21 H -0.01 0.55 0.13 -0.55 8.50 8.63 2k9oA12 CYS 21 HA 0.01 0.16 0.71 -0.75 4.58 4.72 2k9oA12 CYS 21 HB2 -0.02 0.12 0.02 -0.04 2.97 3.05 2k9oA12 CYS 21 HB3 -0.00 -0.15 -0.06 -0.04 2.97 2.72 2k9oA12 LYS 22 H 0.04 0.14 0.03 -0.55 8.42 8.08 2k9oA12 LYS 22 HA 0.05 0.11 0.31 -0.75 4.32 4.03 2k9oA12 LYS 22 HB2 0.19 -0.17 0.11 -0.04 1.87 1.95 2k9oA12 LYS 22 HB3 0.17 0.03 0.04 -0.04 1.79 1.98 2k9oA12 LYS 22 HG2 0.07 0.03 0.03 -0.04 1.46 1.55 2k9oA12 LYS 22 HG3 0.09 0.04 0.05 -0.04 1.46 1.59 2k9oA12 LYS 22 HD2 0.19 0.02 0.05 -0.04 1.69 1.91 2k9oA12 LYS 22 HD3 0.10 -0.04 0.02 -0.04 1.68 1.73 2k9oA12 LYS 22 HE2 0.03 -0.04 0.03 -0.04 2.99 2.98 2k9oA12 LYS 22 HE3 0.05 -0.02 0.03 -0.04 2.99 3.00 2k9oA12 ASN 23 H -0.01 0.07 0.08 -0.55 8.53 8.12 2k9oA12 ASN 23 HA -0.14 0.20 0.56 -0.75 4.76 4.63 2k9oA12 ASN 23 HB2 0.02 0.10 -0.19 -0.04 2.88 2.77 2k9oA12 ASN 23 HB3 -0.18 -0.07 -0.00 -0.04 2.79 2.50 2k9oA12 ASN 23 HD21 0.08 -0.00 0.00 -0.04 7.03 7.07 2k9oA12 ASN 23 HD22 -0.07 0.02 0.04 -0.04 7.74 7.69 2k9oA12 GLY 24 H -0.48 0.33 0.24 -0.55 8.43 7.97 2k9oA12 GLY 24 HA2 -0.48 0.08 0.61 -0.51 4.01 3.71 2k9oA12 GLY 24 HA3 -0.21 0.04 0.37 -0.51 4.01 3.70 2k9oA12 LYS 25 H -0.11 0.66 0.33 -0.55 8.42 8.75 2k9oA12 LYS 25 HA -0.10 0.11 0.86 -0.75 4.32 4.43 2k9oA12 LYS 25 HB2 0.07 0.01 0.07 -0.04 1.87 1.97 2k9oA12 LYS 25 HB3 0.01 0.10 0.04 -0.04 1.79 1.90 2k9oA12 LYS 25 HG2 -0.31 -0.06 -0.37 -0.04 1.46 0.67 2k9oA12 LYS 25 HG3 0.19 0.01 -0.05 -0.04 1.46 1.58 2k9oA12 LYS 25 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 2k9oA12 LYS 25 HD3 0.03 0.02 0.03 -0.04 1.68 1.73 2k9oA12 LYS 25 HE2 -0.04 -0.06 0.17 -0.04 2.99 3.02 2k9oA12 LYS 25 HE3 -0.11 0.11 0.18 -0.04 2.99 3.13 2k9oA12 CYS 26 H -0.03 0.15 0.17 -0.55 8.50 8.24 2k9oA12 CYS 26 HA -0.01 0.31 0.93 -0.75 4.58 5.05 2k9oA12 CYS 26 HB2 -0.02 0.03 -0.17 -0.04 2.97 2.77 2k9oA12 CYS 26 HB3 -0.02 -0.03 0.03 -0.04 2.97 2.90 2k9oA12 MET 27 H -0.00 0.76 0.22 -0.55 8.47 8.90 2k9oA12 MET 27 HA 0.00 0.11 0.70 -0.75 4.52 4.57 2k9oA12 MET 27 HB2 0.01 0.06 -0.02 -0.04 2.15 2.15 2k9oA12 MET 27 HB3 0.00 -0.00 0.13 -0.04 2.03 2.12 2k9oA12 MET 27 HG2 0.00 -0.05 -0.13 -0.04 2.63 2.41 2k9oA12 MET 27 HG3 0.00 0.01 0.02 -0.04 2.56 2.56 2k9oA12 MET 27 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 2k9oA12 ASN 28 H -0.00 0.22 0.01 -0.55 8.53 8.21 2k9oA12 ASN 28 HA -0.00 0.07 0.38 -0.75 4.76 4.46 2k9oA12 ASN 28 HB2 -0.00 0.00 0.00 -0.04 2.88 2.84 2k9oA12 ASN 28 HB3 -0.00 0.02 0.10 -0.04 2.79 2.87 2k9oA12 ASN 28 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 2k9oA12 ASN 28 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.69 2k9oA12 ARG 29 H -0.00 0.48 0.63 -0.55 8.46 9.01 2k9oA12 ARG 29 HA -0.00 0.11 0.82 -0.75 4.34 4.51 2k9oA12 ARG 29 HB2 -0.00 0.04 0.07 -0.04 1.90 1.97 2k9oA12 ARG 29 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.84 2k9oA12 ARG 29 HG2 -0.00 -0.11 -0.27 -0.04 1.67 1.24 2k9oA12 ARG 29 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.63 2k9oA12 ARG 29 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2k9oA12 ARG 29 HD3 -0.00 0.07 -0.04 -0.04 3.22 3.20 2k9oA12 LYS 30 H -0.00 0.41 0.27 -0.55 8.42 8.54 2k9oA12 LYS 30 HA -0.01 0.39 0.90 -0.75 4.32 4.86 2k9oA12 LYS 30 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 2k9oA12 LYS 30 HB3 -0.00 0.01 0.10 -0.04 1.79 1.86 2k9oA12 LYS 30 HG2 -0.00 -0.12 -0.15 -0.04 1.46 1.15 2k9oA12 LYS 30 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.42 2k9oA12 LYS 30 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 2k9oA12 LYS 30 HD3 -0.00 0.21 -0.15 -0.04 1.68 1.70 2k9oA12 LYS 30 HE2 -0.00 0.02 -0.10 -0.04 2.99 2.87 2k9oA12 LYS 30 HE3 -0.00 -0.05 -0.09 -0.04 2.99 2.80 2k9oA12 CYS 31 H -0.01 0.18 0.28 -0.55 8.50 8.40 2k9oA12 CYS 31 HA -0.01 0.22 0.93 -0.75 4.58 4.97 2k9oA12 CYS 31 HB2 -0.02 0.08 -0.23 -0.04 2.97 2.75 2k9oA12 CYS 31 HB3 -0.01 -0.01 0.12 -0.04 2.97 3.02 2k9oA12 LYS 32 H -0.00 0.72 0.32 -0.55 8.42 8.89 2k9oA12 LYS 32 HA 0.01 0.13 0.84 -0.75 4.32 4.55 2k9oA12 LYS 32 HB2 0.02 0.01 -0.03 -0.04 1.87 1.83 2k9oA12 LYS 32 HB3 0.05 -0.04 0.15 -0.04 1.79 1.91 2k9oA12 LYS 32 HG2 0.05 0.05 -0.28 -0.04 1.46 1.24 2k9oA12 LYS 32 HG3 0.02 0.03 -0.02 -0.04 1.46 1.46 2k9oA12 LYS 32 HD2 0.01 0.04 -0.06 -0.04 1.69 1.63 2k9oA12 LYS 32 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2k9oA12 LYS 32 HE2 0.13 -0.07 -0.04 -0.04 2.99 2.97 2k9oA12 LYS 32 HE3 0.04 0.02 -0.11 -0.04 2.99 2.89 2k9oA12 CYS 33 H 0.01 0.22 0.12 -0.55 8.50 8.30 2k9oA12 CYS 33 HA -0.05 0.04 0.79 -0.75 4.58 4.60 2k9oA12 CYS 33 HB2 0.00 0.06 0.16 -0.04 2.97 3.15 2k9oA12 CYS 33 HB3 -0.02 -0.02 0.04 -0.04 2.97 2.93 2k9oA12 TYR 34 H -0.06 0.43 0.25 -0.55 8.29 8.35 2k9oA12 TYR 34 HA -0.30 0.08 0.20 -0.75 4.56 3.78 2k9oA12 TYR 34 HB2 -0.66 -0.07 0.01 -0.04 3.06 2.30 2k9oA12 TYR 34 HB3 -1.94 0.06 -0.07 -0.04 2.98 0.99 2k9oA12 TYR 34 HD2 -0.31 0.03 -0.08 -0.04 7.15 6.75 2k9oA12 TYR 34 HE2 -0.05 0.02 -0.04 -0.04 6.85 6.73 2k9oA12 TYR 35 H -0.06 0.06 -0.01 -0.55 8.29 7.73 2k9oA12 TYR 35 HA 0.05 0.24 0.74 -0.75 4.56 4.83 2k9oA12 TYR 35 HB2 0.07 -0.06 0.08 -0.04 3.06 3.10 2k9oA12 TYR 35 HB3 0.04 0.06 0.14 -0.04 2.98 3.18 2k9oA12 TYR 35 HD2 0.06 0.07 -0.11 -0.04 7.15 7.13 2k9oA12 TYR 35 HE2 0.04 0.03 -0.06 -0.04 6.85 6.82 2k9oA12 CYS 36 H 0.07 0.20 -0.31 -0.55 8.50 7.91 2k9oA12 CYS 36 HA 0.06 0.16 0.35 -0.75 4.58 4.39 2k9oA12 CYS 36 HB2 0.07 0.11 -0.13 -0.04 2.97 2.98 2k9oA12 CYS 36 HB3 0.04 -0.12 -0.10 -0.04 2.97 2.75