============================================================================= 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 2.037 -7.457 -6.137 -99.200 -91.000 TYR 35 0.840 8.596 -7.938 -5.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9oA19 ALA 1 HA -0.02 -0.16 0.26 -0.75 4.34 3.67 2k9oA19 ALA 1 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2k9oA19 ALA 2 H -0.03 0.13 0.12 -0.55 8.40 8.06 2k9oA19 ALA 2 HA -0.04 0.14 0.47 -0.75 4.34 4.14 2k9oA19 ALA 2 HB3 -0.07 0.03 0.02 -0.04 1.41 1.34 2k9oA19 ALA 3 H -0.03 0.07 -0.19 -0.55 8.40 7.71 2k9oA19 ALA 3 HA -0.02 0.02 0.35 -0.75 4.34 3.94 2k9oA19 ALA 3 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 2k9oA19 ILE 4 H -0.02 0.24 -0.92 -0.55 8.25 6.99 2k9oA19 ILE 4 HA -0.01 0.05 0.27 -0.75 4.18 3.73 2k9oA19 ILE 4 HB -0.01 0.01 -0.14 -0.04 1.89 1.70 2k9oA19 ILE 4 HG12 -0.03 0.02 -0.11 -0.04 1.49 1.33 2k9oA19 ILE 4 HG13 -0.02 -0.09 -0.25 -0.04 1.21 0.80 2k9oA19 ILE 4 HG23 -0.01 0.05 -0.23 -0.04 0.93 0.70 2k9oA19 ILE 4 HD13 -0.02 0.01 -0.21 -0.04 0.88 0.63 2k9oA19 SER 5 H -0.01 0.14 0.09 -0.55 8.46 8.14 2k9oA19 SER 5 HA -0.01 0.17 0.71 -0.75 4.49 4.60 2k9oA19 SER 5 HB2 -0.01 0.00 0.22 -0.04 3.95 4.13 2k9oA19 SER 5 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 2k9oA19 CYS 6 H -0.01 0.72 0.24 -0.55 8.50 8.89 2k9oA19 CYS 6 HA -0.01 0.20 0.33 -0.75 4.58 4.35 2k9oA19 CYS 6 HB2 -0.02 -0.02 -0.34 -0.04 2.97 2.56 2k9oA19 CYS 6 HB3 -0.01 -0.06 0.04 -0.04 2.97 2.90 2k9oA19 VAL 7 H -0.01 0.05 -0.21 -0.55 8.24 7.52 2k9oA19 VAL 7 HA -0.00 0.07 0.29 -0.75 4.13 3.74 2k9oA19 VAL 7 HB -0.00 -0.05 0.07 -0.04 2.12 2.10 2k9oA19 VAL 7 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 2k9oA19 VAL 7 HG23 -0.00 0.00 0.01 -0.04 0.95 0.92 2k9oA19 GLY 8 H -0.00 0.24 -0.51 -0.55 8.43 7.61 2k9oA19 GLY 8 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.62 2k9oA19 GLY 8 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 2k9oA19 SER 9 H -0.00 0.20 -0.00 -0.55 8.46 8.11 2k9oA19 SER 9 HA 0.00 0.13 0.51 -0.75 4.49 4.38 2k9oA19 SER 9 HB2 0.00 0.02 -0.14 -0.04 3.95 3.79 2k9oA19 SER 9 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 2k9oA19 PRO 10 HA 0.00 0.11 0.64 -0.51 4.44 4.68 2k9oA19 PRO 10 HB2 0.01 -0.11 -0.09 -0.04 2.28 2.04 2k9oA19 PRO 10 HB3 0.00 0.04 0.02 -0.04 2.02 2.05 2k9oA19 PRO 10 HG2 0.00 0.08 -0.32 -0.04 2.03 1.76 2k9oA19 PRO 10 HG3 0.00 0.06 -0.16 -0.04 2.03 1.90 2k9oA19 PRO 10 HD2 0.00 -0.02 0.15 -0.04 3.68 3.77 2k9oA19 PRO 10 HD3 0.00 0.13 0.06 -0.04 3.65 3.80 2k9oA19 GLU 11 H 0.01 0.04 0.08 -0.55 8.60 8.17 2k9oA19 GLU 11 HA 0.00 0.25 0.50 -0.75 4.29 4.29 2k9oA19 GLU 11 HB2 0.01 -0.14 0.22 -0.04 2.09 2.15 2k9oA19 GLU 11 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 2k9oA19 GLU 11 HG2 0.01 0.00 0.07 -0.04 2.34 2.39 2k9oA19 GLU 11 HG3 0.01 0.08 0.03 -0.04 2.34 2.42 2k9oA19 CYS 12 H 0.01 0.02 0.04 -0.55 8.50 8.03 2k9oA19 CYS 12 HA -0.01 0.18 0.67 -0.75 4.58 4.67 2k9oA19 CYS 12 HB2 -0.02 0.11 -0.54 -0.04 2.97 2.48 2k9oA19 CYS 12 HB3 -0.01 0.16 -0.18 -0.04 2.97 2.91 2k9oA19 PRO 13 HA 0.02 0.17 0.22 -0.51 4.44 4.34 2k9oA19 PRO 13 HB2 0.03 0.05 0.06 -0.04 2.28 2.37 2k9oA19 PRO 13 HB3 0.04 0.18 -0.12 -0.04 2.02 2.08 2k9oA19 PRO 13 HG2 0.03 0.04 0.12 -0.04 2.03 2.18 2k9oA19 PRO 13 HG3 0.05 -0.15 0.14 -0.04 2.03 2.03 2k9oA19 PRO 13 HD2 0.02 -0.14 0.27 -0.04 3.68 3.79 2k9oA19 PRO 13 HD3 0.02 0.26 0.25 -0.04 3.65 4.15 2k9oA19 PRO 14 HA 0.01 0.06 0.50 -0.51 4.44 4.50 2k9oA19 PRO 14 HB2 0.01 0.08 -0.01 -0.04 2.28 2.32 2k9oA19 PRO 14 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2k9oA19 PRO 14 HG2 0.01 0.08 -0.16 -0.04 2.03 1.92 2k9oA19 PRO 14 HG3 0.01 0.02 -0.02 -0.04 2.03 2.01 2k9oA19 PRO 14 HD2 0.01 -0.08 -0.30 -0.04 3.68 3.26 2k9oA19 PRO 14 HD3 0.01 0.12 0.07 -0.04 3.65 3.82 2k9oA19 LYS 15 H 0.00 0.32 -0.41 -0.55 8.42 7.77 2k9oA19 LYS 15 HA -0.00 0.16 0.63 -0.75 4.32 4.35 2k9oA19 LYS 15 HB2 -0.00 -0.08 -0.17 -0.04 1.87 1.58 2k9oA19 LYS 15 HB3 -0.00 0.08 -0.08 -0.04 1.79 1.74 2k9oA19 LYS 15 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.34 2k9oA19 LYS 15 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.38 2k9oA19 LYS 15 HD2 -0.01 -0.04 -0.15 -0.04 1.69 1.45 2k9oA19 LYS 15 HD3 -0.00 -0.10 -0.00 -0.04 1.68 1.54 2k9oA19 LYS 15 HE2 -0.00 -0.21 0.04 -0.04 2.99 2.77 2k9oA19 LYS 15 HE3 -0.00 -0.10 -0.11 -0.04 2.99 2.74 2k9oA19 CYS 16 H -0.00 0.44 0.00 -0.55 8.50 8.39 2k9oA19 CYS 16 HA -0.01 0.15 0.25 -0.75 4.58 4.21 2k9oA19 CYS 16 HB2 -0.01 -0.05 -0.12 -0.04 2.97 2.75 2k9oA19 CYS 16 HB3 -0.00 -0.01 -0.07 -0.04 2.97 2.85 2k9oA19 ARG 17 H 0.00 0.19 -0.55 -0.55 8.46 7.54 2k9oA19 ARG 17 HA -0.00 0.14 0.27 -0.75 4.34 3.99 2k9oA19 ARG 17 HB2 0.00 -0.10 0.11 -0.04 1.90 1.87 2k9oA19 ARG 17 HB3 0.00 0.19 -0.05 -0.04 1.80 1.90 2k9oA19 ARG 17 HG2 0.01 -0.05 -0.34 -0.04 1.67 1.25 2k9oA19 ARG 17 HG3 0.01 -0.24 -0.33 -0.04 1.67 1.06 2k9oA19 ARG 17 HD2 0.01 -0.04 -0.20 -0.04 3.22 2.96 2k9oA19 ARG 17 HD3 0.01 0.21 -0.25 -0.04 3.22 3.14 2k9oA19 ALA 18 H 0.00 0.16 0.09 -0.55 8.40 8.11 2k9oA19 ALA 18 HA 0.00 0.12 0.21 -0.75 4.34 3.92 2k9oA19 ALA 18 HB3 0.00 0.01 0.10 -0.04 1.41 1.47 2k9oA19 GLN 19 H 0.00 0.01 -0.26 -0.55 8.47 7.67 2k9oA19 GLN 19 HA 0.00 0.15 0.76 -0.75 4.36 4.53 2k9oA19 GLN 19 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 2k9oA19 GLN 19 HB3 0.00 -0.04 -0.02 -0.04 2.02 1.92 2k9oA19 GLN 19 HG2 0.01 0.16 -0.16 -0.04 2.40 2.36 2k9oA19 GLN 19 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.32 2k9oA19 GLN 19 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2k9oA19 GLN 19 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 2k9oA19 GLY 20 H 0.01 0.35 -0.28 -0.55 8.43 7.95 2k9oA19 GLY 20 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 2k9oA19 GLY 20 HA3 0.01 0.02 0.41 -0.51 4.01 3.93 2k9oA19 CYS 21 H 0.02 0.60 0.16 -0.55 8.50 8.73 2k9oA19 CYS 21 HA 0.02 0.11 0.52 -0.75 4.58 4.48 2k9oA19 CYS 21 HB2 0.03 -0.19 0.12 -0.04 2.97 2.88 2k9oA19 CYS 21 HB3 0.02 0.12 -0.28 -0.04 2.97 2.79 2k9oA19 LYS 22 H 0.05 0.09 0.04 -0.55 8.42 8.05 2k9oA19 LYS 22 HA 0.06 0.08 0.39 -0.75 4.32 4.10 2k9oA19 LYS 22 HB2 0.15 -0.08 -0.23 -0.04 1.87 1.67 2k9oA19 LYS 22 HB3 0.14 -0.05 0.09 -0.04 1.79 1.93 2k9oA19 LYS 22 HG2 0.05 0.01 -0.01 -0.04 1.46 1.47 2k9oA19 LYS 22 HG3 0.07 -0.00 -0.03 -0.04 1.46 1.46 2k9oA19 LYS 22 HD2 0.15 0.11 -0.05 -0.04 1.69 1.86 2k9oA19 LYS 22 HD3 0.04 -0.04 0.00 -0.04 1.68 1.65 2k9oA19 LYS 22 HE2 0.04 -0.02 0.03 -0.04 2.99 2.99 2k9oA19 LYS 22 HE3 0.03 -0.04 0.00 -0.04 2.99 2.95 2k9oA19 ASN 23 H 0.15 0.09 0.14 -0.55 8.53 8.37 2k9oA19 ASN 23 HA 0.10 0.10 0.29 -0.75 4.76 4.50 2k9oA19 ASN 23 HB2 0.21 -0.01 0.14 -0.04 2.88 3.18 2k9oA19 ASN 23 HB3 0.20 0.04 0.05 -0.04 2.79 3.03 2k9oA19 ASN 23 HD21 0.08 0.01 0.03 -0.04 7.03 7.11 2k9oA19 ASN 23 HD22 0.05 0.03 0.04 -0.04 7.74 7.82 2k9oA19 GLY 24 H 0.10 0.24 0.25 -0.55 8.43 8.48 2k9oA19 GLY 24 HA2 -0.13 0.11 0.80 -0.51 4.01 4.27 2k9oA19 GLY 24 HA3 -0.06 0.04 0.28 -0.51 4.01 3.76 2k9oA19 LYS 25 H -0.28 0.60 0.31 -0.55 8.42 8.49 2k9oA19 LYS 25 HA 0.02 0.12 0.81 -0.75 4.32 4.52 2k9oA19 LYS 25 HB2 0.25 -0.05 -0.07 -0.04 1.87 1.96 2k9oA19 LYS 25 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 2k9oA19 LYS 25 HG2 0.05 0.21 -0.02 -0.04 1.46 1.65 2k9oA19 LYS 25 HG3 0.08 -0.03 0.07 -0.04 1.46 1.54 2k9oA19 LYS 25 HD2 0.16 -0.00 -0.03 -0.04 1.69 1.78 2k9oA19 LYS 25 HD3 0.08 0.03 0.00 -0.04 1.68 1.76 2k9oA19 LYS 25 HE2 0.30 -0.05 -0.03 -0.04 2.99 3.17 2k9oA19 LYS 25 HE3 0.11 0.00 -0.01 -0.04 2.99 3.05 2k9oA19 CYS 26 H 0.00 0.12 0.14 -0.55 8.50 8.22 2k9oA19 CYS 26 HA -0.03 0.11 0.62 -0.75 4.58 4.53 2k9oA19 CYS 26 HB2 -0.01 -0.02 0.00 -0.04 2.97 2.90 2k9oA19 CYS 26 HB3 -0.00 -0.00 0.06 -0.04 2.97 2.98 2k9oA19 MET 27 H -0.03 0.61 0.13 -0.55 8.47 8.64 2k9oA19 MET 27 HA -0.01 0.14 0.68 -0.75 4.52 4.57 2k9oA19 MET 27 HB2 -0.04 0.05 -0.09 -0.04 2.15 2.03 2k9oA19 MET 27 HB3 -0.03 -0.11 0.08 -0.04 2.03 1.92 2k9oA19 MET 27 HG2 -0.01 0.05 -0.00 -0.04 2.63 2.63 2k9oA19 MET 27 HG3 -0.02 0.02 -0.03 -0.04 2.56 2.49 2k9oA19 MET 27 HE3 -0.02 0.01 0.02 -0.04 2.10 2.07 2k9oA19 ASN 28 H -0.01 -0.00 0.10 -0.55 8.53 8.07 2k9oA19 ASN 28 HA -0.01 0.23 0.78 -0.75 4.76 5.01 2k9oA19 ASN 28 HB2 -0.01 0.07 0.11 -0.04 2.88 3.01 2k9oA19 ASN 28 HB3 -0.01 0.05 0.09 -0.04 2.79 2.89 2k9oA19 ASN 28 HD21 -0.01 0.06 0.05 -0.04 7.03 7.09 2k9oA19 ASN 28 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 2k9oA19 ARG 29 H -0.01 0.00 0.19 -0.55 8.46 8.09 2k9oA19 ARG 29 HA -0.01 0.21 0.67 -0.75 4.34 4.46 2k9oA19 ARG 29 HB2 -0.01 -0.05 0.19 -0.04 1.90 2.00 2k9oA19 ARG 29 HB3 -0.01 0.07 -0.03 -0.04 1.80 1.79 2k9oA19 ARG 29 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.59 2k9oA19 ARG 29 HG3 -0.01 0.06 -0.11 -0.04 1.67 1.57 2k9oA19 ARG 29 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.18 2k9oA19 ARG 29 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 2k9oA19 LYS 30 H -0.02 -0.20 0.16 -0.55 8.42 7.81 2k9oA19 LYS 30 HA -0.02 0.48 0.83 -0.75 4.32 4.85 2k9oA19 LYS 30 HB2 -0.03 -0.12 0.08 -0.04 1.87 1.76 2k9oA19 LYS 30 HB3 -0.03 0.13 0.16 -0.04 1.79 2.01 2k9oA19 LYS 30 HG2 -0.02 0.17 -0.04 -0.04 1.46 1.54 2k9oA19 LYS 30 HG3 -0.02 -0.18 -0.00 -0.04 1.46 1.22 2k9oA19 LYS 30 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2k9oA19 LYS 30 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2k9oA19 LYS 30 HE2 -0.02 0.05 0.02 -0.04 2.99 2.99 2k9oA19 LYS 30 HE3 -0.02 0.06 0.02 -0.04 2.99 3.01 2k9oA19 CYS 31 H -0.04 0.52 0.28 -0.55 8.50 8.71 2k9oA19 CYS 31 HA -0.06 0.15 0.85 -0.75 4.58 4.76 2k9oA19 CYS 31 HB2 -0.04 0.04 -0.18 -0.04 2.97 2.75 2k9oA19 CYS 31 HB3 -0.05 0.08 0.04 -0.04 2.97 2.99 2k9oA19 LYS 32 H -0.17 0.70 0.20 -0.55 8.42 8.61 2k9oA19 LYS 32 HA -0.18 0.11 0.69 -0.75 4.32 4.18 2k9oA19 LYS 32 HB2 -0.17 0.01 -0.01 -0.04 1.87 1.66 2k9oA19 LYS 32 HB3 -0.47 -0.06 0.16 -0.04 1.79 1.38 2k9oA19 LYS 32 HG2 -0.15 0.02 0.04 -0.04 1.46 1.33 2k9oA19 LYS 32 HG3 -0.15 -0.01 -0.02 -0.04 1.46 1.23 2k9oA19 LYS 32 HD2 -0.34 -0.04 -0.13 -0.04 1.69 1.14 2k9oA19 LYS 32 HD3 -0.55 -0.00 -0.55 -0.04 1.68 0.54 2k9oA19 LYS 32 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.78 2k9oA19 LYS 32 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.81 2k9oA19 CYS 33 H -0.17 0.19 0.01 -0.55 8.50 7.99 2k9oA19 CYS 33 HA -0.17 0.02 0.85 -0.75 4.58 4.53 2k9oA19 CYS 33 HB2 -0.07 0.08 0.05 -0.04 2.97 2.99 2k9oA19 CYS 33 HB3 -0.04 -0.00 -0.04 -0.04 2.97 2.85 2k9oA19 TYR 34 H -0.06 0.49 0.40 -0.55 8.29 8.57 2k9oA19 TYR 34 HA -0.29 0.11 0.42 -0.75 4.56 4.04 2k9oA19 TYR 34 HB2 -0.14 0.03 0.07 -0.04 3.06 2.97 2k9oA19 TYR 34 HB3 -0.76 -0.00 -0.01 -0.04 2.98 2.17 2k9oA19 TYR 34 HD2 -0.10 -0.02 -0.10 -0.04 7.15 6.89 2k9oA19 TYR 34 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 2k9oA19 TYR 35 H 0.09 0.23 0.04 -0.55 8.29 8.10 2k9oA19 TYR 35 HA 0.05 0.23 0.77 -0.75 4.56 4.86 2k9oA19 TYR 35 HB2 0.06 -0.10 0.03 -0.04 3.06 3.01 2k9oA19 TYR 35 HB3 0.04 0.02 0.11 -0.04 2.98 3.11 2k9oA19 TYR 35 HD2 0.05 -0.03 -0.01 -0.04 7.15 7.13 2k9oA19 TYR 35 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 2k9oA19 CYS 36 H 0.05 0.14 -0.24 -0.55 8.50 7.90 2k9oA19 CYS 36 HA 0.05 0.22 0.58 -0.75 4.58 4.68 2k9oA19 CYS 36 HB2 0.05 -0.18 -0.07 -0.04 2.97 2.73 2k9oA19 CYS 36 HB3 0.04 0.06 -0.09 -0.04 2.97 2.93