============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 11 0.840 -3.683 3.893 5.060 -99.200 -91.000 HIS 13 0.900 -0.654 2.524 -4.816 -99.200 -91.000 TYR 20 0.840 -12.697 -1.262 -0.113 -99.200 -91.000 PHE 33 1.000 -6.975 -4.892 3.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A14 THR 4 HA 0.03 -0.06 0.17 -0.75 4.39 3.78 1c49A14 THR 4 HB 0.07 0.00 0.10 -0.04 4.32 4.45 1c49A14 THR 4 HG23 0.13 -0.01 0.14 -0.04 1.22 1.43 1c49A14 ILE 5 H 0.01 0.03 0.11 -0.55 8.25 7.85 1c49A14 ILE 5 HA -0.07 0.05 0.42 -0.75 4.18 3.83 1c49A14 ILE 5 HB -0.31 -0.02 -0.06 -0.04 1.89 1.45 1c49A14 ILE 5 HG12 -0.13 0.02 0.06 -0.04 1.49 1.40 1c49A14 ILE 5 HG13 -0.24 -0.02 0.11 -0.04 1.21 1.02 1c49A14 ILE 5 HG23 -0.18 -0.03 0.10 -0.04 0.93 0.77 1c49A14 ILE 5 HD13 -0.76 0.00 0.00 -0.04 0.88 0.08 1c49A14 SER 6 H -0.05 0.06 0.17 -0.55 8.46 8.09 1c49A14 SER 6 HA -0.01 0.28 0.56 -0.75 4.49 4.57 1c49A14 SER 6 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 1c49A14 SER 6 HB3 -0.02 -0.09 0.01 -0.04 3.93 3.79 1c49A14 CYS 7 H 0.01 0.17 -0.19 -0.55 8.50 7.93 1c49A14 CYS 7 HA -0.00 0.20 0.62 -0.75 4.58 4.65 1c49A14 CYS 7 HB2 0.03 -0.23 0.04 -0.04 2.97 2.77 1c49A14 CYS 7 HB3 0.03 0.15 -0.36 -0.04 2.97 2.75 1c49A14 THR 8 H 0.01 0.10 0.13 -0.55 8.28 7.97 1c49A14 THR 8 HA 0.00 0.15 0.72 -0.75 4.39 4.52 1c49A14 THR 8 HB -0.00 0.09 -0.11 -0.04 4.32 4.25 1c49A14 THR 8 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1c49A14 ASN 9 H 0.01 0.10 0.14 -0.55 8.53 8.24 1c49A14 ASN 9 HA -0.01 0.21 0.58 -0.75 4.76 4.78 1c49A14 ASN 9 HB2 -0.02 0.06 -0.33 -0.04 2.88 2.56 1c49A14 ASN 9 HB3 -0.03 -0.15 -0.07 -0.04 2.79 2.49 1c49A14 ASN 9 HD21 -0.07 -0.12 0.05 -0.04 7.03 6.86 1c49A14 ASN 9 HD22 -0.05 0.10 0.08 -0.04 7.74 7.83 1c49A14 GLU 10 H -0.04 0.24 0.20 -0.55 8.60 8.46 1c49A14 GLU 10 HA 0.01 -0.04 0.59 -0.75 4.29 4.10 1c49A14 GLU 10 HB2 -0.05 0.04 0.24 -0.04 2.09 2.28 1c49A14 GLU 10 HB3 -0.17 0.01 0.16 -0.04 1.99 1.95 1c49A14 GLU 10 HG2 0.03 0.20 0.13 -0.04 2.34 2.66 1c49A14 GLU 10 HG3 0.03 -0.16 0.27 -0.04 2.34 2.43 1c49A14 LYS 11 H -0.16 0.11 0.02 -0.55 8.42 7.83 1c49A14 LYS 11 HA -0.52 0.16 0.46 -0.75 4.32 3.66 1c49A14 LYS 11 HB2 -0.27 0.01 0.13 -0.04 1.87 1.70 1c49A14 LYS 11 HB3 -0.11 0.02 -0.02 -0.04 1.79 1.64 1c49A14 LYS 11 HG2 -0.06 -0.01 0.15 -0.04 1.46 1.49 1c49A14 LYS 11 HG3 -0.36 0.04 0.10 -0.04 1.46 1.20 1c49A14 LYS 11 HD2 -0.06 0.04 0.02 -0.04 1.69 1.65 1c49A14 LYS 11 HD3 -0.14 0.01 0.03 -0.04 1.68 1.54 1c49A14 LYS 11 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.83 1c49A14 LYS 11 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 1c49A14 GLN 12 H -0.01 0.10 -1.06 -0.55 8.47 6.95 1c49A14 GLN 12 HA 0.03 0.11 0.41 -0.75 4.36 4.16 1c49A14 GLN 12 HB2 0.03 0.31 0.13 -0.04 2.15 2.58 1c49A14 GLN 12 HB3 0.03 0.07 0.04 -0.04 2.02 2.13 1c49A14 GLN 12 HG2 -0.01 -0.05 -0.07 -0.04 2.40 2.23 1c49A14 GLN 12 HG3 0.00 -0.28 0.05 -0.04 2.39 2.12 1c49A14 GLN 12 HE21 0.00 -0.05 0.01 -0.04 6.97 6.90 1c49A14 GLN 12 HE22 0.00 0.07 0.00 -0.04 7.69 7.72 1c49A14 CYS 13 H 0.13 0.42 -0.33 -0.55 8.50 8.17 1c49A14 CYS 13 HA 0.33 0.15 0.77 -0.75 4.58 5.08 1c49A14 CYS 13 HB2 0.12 0.10 -0.20 -0.04 2.97 2.95 1c49A14 CYS 13 HB3 0.20 -0.02 -0.01 -0.04 2.97 3.10 1c49A14 TYR 14 H 0.25 0.25 -0.45 -0.55 8.29 7.79 1c49A14 TYR 14 HA -0.06 0.21 0.61 -0.75 4.56 4.56 1c49A14 TYR 14 HB2 -0.02 0.10 0.25 -0.04 3.06 3.35 1c49A14 TYR 14 HB3 -0.03 -0.01 -0.00 -0.04 2.98 2.90 1c49A14 TYR 14 HD2 -0.05 -0.01 -0.01 -0.04 7.15 7.04 1c49A14 TYR 14 HE2 -0.07 0.14 0.07 -0.04 6.85 6.94 1c49A14 PRO 15 HA 0.04 0.13 0.44 -0.51 4.44 4.54 1c49A14 PRO 15 HB2 0.06 0.06 -0.06 -0.04 2.28 2.30 1c49A14 PRO 15 HB3 0.06 0.03 0.06 -0.04 2.02 2.13 1c49A14 PRO 15 HG2 0.09 0.08 0.02 -0.04 2.03 2.17 1c49A14 PRO 15 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 1c49A14 PRO 15 HD2 0.14 -0.00 -0.22 -0.04 3.68 3.56 1c49A14 PRO 15 HD3 0.17 0.22 0.22 -0.04 3.65 4.21 1c49A14 HIS 16 H 0.14 0.15 -0.35 -0.55 8.41 7.80 1c49A14 HIS 16 HA 0.01 0.15 0.55 -0.75 4.63 4.59 1c49A14 HIS 16 HB2 0.02 0.03 0.05 -0.04 3.26 3.32 1c49A14 HIS 16 HB3 0.03 0.10 0.12 -0.04 3.20 3.40 1c49A14 HIS 16 HD2 0.03 -0.04 0.03 -0.04 6.97 6.95 1c49A14 HIS 16 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 1c49A14 CYS 17 H -0.41 0.29 -0.20 -0.55 8.50 7.63 1c49A14 CYS 17 HA -0.52 0.04 0.55 -0.75 4.58 3.91 1c49A14 CYS 17 HB2 -0.32 0.42 0.19 -0.04 2.97 3.22 1c49A14 CYS 17 HB3 -0.21 0.07 -0.03 -0.04 2.97 2.76 1c49A14 LYS 18 H -0.15 0.31 -0.34 -0.55 8.42 7.69 1c49A14 LYS 18 HA -0.09 -0.04 -0.28 -0.75 4.32 3.16 1c49A14 LYS 18 HB2 -0.14 0.10 0.14 -0.04 1.87 1.92 1c49A14 LYS 18 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.71 1c49A14 LYS 18 HG2 -0.05 0.04 -0.25 -0.04 1.46 1.16 1c49A14 LYS 18 HG3 -0.11 -0.03 -0.07 -0.04 1.46 1.21 1c49A14 LYS 18 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.53 1c49A14 LYS 18 HD3 -0.03 -0.00 -0.10 -0.04 1.68 1.51 1c49A14 LYS 18 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1c49A14 LYS 18 HE3 -0.07 0.02 -0.00 -0.04 2.99 2.89 1c49A14 LYS 19 H -0.04 0.20 -0.50 -0.55 8.42 7.53 1c49A14 LYS 19 HA -0.01 0.10 0.46 -0.75 4.32 4.12 1c49A14 LYS 19 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 1c49A14 LYS 19 HB3 0.01 0.07 0.02 -0.04 1.79 1.85 1c49A14 LYS 19 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1c49A14 LYS 19 HG3 0.01 0.04 -0.08 -0.04 1.46 1.39 1c49A14 LYS 19 HD2 0.00 0.03 0.04 -0.04 1.69 1.73 1c49A14 LYS 19 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1c49A14 LYS 19 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1c49A14 LYS 19 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1c49A14 GLU 20 H -0.05 0.19 -0.32 -0.55 8.60 7.87 1c49A14 GLU 20 HA 0.01 0.06 0.48 -0.75 4.29 4.09 1c49A14 GLU 20 HB2 0.01 0.30 0.23 -0.04 2.09 2.58 1c49A14 GLU 20 HB3 -0.04 -0.10 0.14 -0.04 1.99 1.95 1c49A14 GLU 20 HG2 0.03 0.02 0.01 -0.04 2.34 2.35 1c49A14 GLU 20 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 1c49A14 THR 21 H -0.06 0.32 0.11 -0.55 8.28 8.10 1c49A14 THR 21 HA -0.02 0.14 0.66 -0.75 4.39 4.42 1c49A14 THR 21 HB -0.03 -0.11 0.02 -0.04 4.32 4.15 1c49A14 THR 21 HG23 -0.03 0.02 0.05 -0.04 1.22 1.22 1c49A14 GLY 22 H -0.00 0.34 -0.15 -0.55 8.43 8.07 1c49A14 GLY 22 HA2 0.03 0.24 0.35 -0.51 4.01 4.12 1c49A14 GLY 22 HA3 0.10 0.15 0.81 -0.51 4.01 4.56 1c49A14 TYR 23 H 0.16 0.06 -0.27 -0.55 8.29 7.68 1c49A14 TYR 23 HA -0.08 0.22 0.81 -0.75 4.56 4.76 1c49A14 TYR 23 HB2 -0.02 -0.09 0.09 -0.04 3.06 3.00 1c49A14 TYR 23 HB3 -0.04 -0.10 0.00 -0.04 2.98 2.80 1c49A14 TYR 23 HD2 0.06 -0.11 -0.31 -0.04 7.15 6.75 1c49A14 TYR 23 HE2 0.03 -0.06 -0.05 -0.04 6.85 6.72 1c49A14 PRO 24 HA -0.33 0.14 0.45 -0.51 4.44 4.19 1c49A14 PRO 24 HB2 -0.55 -0.03 0.02 -0.04 2.28 1.68 1c49A14 PRO 24 HB3 -0.24 0.07 0.10 -0.04 2.02 1.90 1c49A14 PRO 24 HG2 -0.26 -0.01 0.06 -0.04 2.03 1.78 1c49A14 PRO 24 HG3 -0.18 0.08 0.08 -0.04 2.03 1.98 1c49A14 PRO 24 HD2 -0.33 0.03 0.27 -0.04 3.68 3.60 1c49A14 PRO 24 HD3 -0.18 0.51 0.32 -0.04 3.65 4.26 1c49A14 ASN 25 H -0.29 0.09 -0.24 -0.55 8.53 7.54 1c49A14 ASN 25 HA -0.47 0.05 0.38 -0.75 4.76 3.96 1c49A14 ASN 25 HB2 -0.16 -0.06 0.14 -0.04 2.88 2.76 1c49A14 ASN 25 HB3 -0.97 0.03 0.06 -0.04 2.79 1.87 1c49A14 ASN 25 HD21 -0.21 -0.01 0.06 -0.04 7.03 6.83 1c49A14 ASN 25 HD22 -0.12 0.03 0.02 -0.04 7.74 7.63 1c49A14 ALA 26 H -0.42 0.35 0.36 -0.55 8.40 8.14 1c49A14 ALA 26 HA -0.32 0.17 0.86 -0.75 4.34 4.29 1c49A14 ALA 26 HB3 -0.09 -0.02 -0.24 -0.04 1.41 1.02 1c49A14 LYS 27 H -0.01 0.66 0.19 -0.55 8.42 8.70 1c49A14 LYS 27 HA 0.06 0.09 0.99 -0.75 4.32 4.71 1c49A14 LYS 27 HB2 0.07 0.06 0.03 -0.04 1.87 1.99 1c49A14 LYS 27 HB3 0.05 -0.02 0.02 -0.04 1.79 1.81 1c49A14 LYS 27 HG2 0.05 -0.02 -0.08 -0.04 1.46 1.38 1c49A14 LYS 27 HG3 -0.03 -0.06 -0.59 -0.04 1.46 0.74 1c49A14 LYS 27 HD2 0.19 -0.01 -0.12 -0.04 1.69 1.71 1c49A14 LYS 27 HD3 0.18 0.10 -0.05 -0.04 1.68 1.87 1c49A14 LYS 27 HE2 0.10 -0.02 -0.05 -0.04 2.99 2.97 1c49A14 LYS 27 HE3 0.17 -0.00 -0.05 -0.04 2.99 3.07 1c49A14 CYS 28 H 0.04 0.04 0.11 -0.55 8.50 8.13 1c49A14 CYS 28 HA 0.05 0.37 0.94 -0.75 4.58 5.19 1c49A14 CYS 28 HB2 0.04 0.15 -0.03 -0.04 2.97 3.09 1c49A14 CYS 28 HB3 0.02 -0.19 -0.33 -0.04 2.97 2.42 1c49A14 MET 29 H 0.04 0.66 0.25 -0.55 8.47 8.86 1c49A14 MET 29 HA 0.02 0.07 0.72 -0.75 4.52 4.57 1c49A14 MET 29 HB2 0.04 0.01 -0.26 -0.04 2.15 1.90 1c49A14 MET 29 HB3 0.03 0.06 -0.10 -0.04 2.03 1.97 1c49A14 MET 29 HG2 0.02 -0.02 0.13 -0.04 2.63 2.71 1c49A14 MET 29 HG3 0.03 0.01 -0.07 -0.04 2.56 2.49 1c49A14 MET 29 HE3 0.02 -0.01 0.03 -0.04 2.10 2.09 1c49A14 ASN 30 H 0.02 0.13 0.09 -0.55 8.53 8.22 1c49A14 ASN 30 HA 0.01 0.00 0.34 -0.75 4.76 4.36 1c49A14 ASN 30 HB2 0.02 -0.00 -0.35 -0.04 2.88 2.50 1c49A14 ASN 30 HB3 0.01 0.08 0.18 -0.04 2.79 3.02 1c49A14 ASN 30 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1c49A14 ASN 30 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 1c49A14 ARG 31 H 0.01 0.00 -0.15 -0.55 8.46 7.77 1c49A14 ARG 31 HA 0.01 0.30 0.40 -0.75 4.34 4.29 1c49A14 ARG 31 HB2 0.01 0.16 0.05 -0.04 1.90 2.07 1c49A14 ARG 31 HB3 0.00 -0.04 0.19 -0.04 1.80 1.91 1c49A14 ARG 31 HG2 0.01 -0.14 -0.02 -0.04 1.67 1.48 1c49A14 ARG 31 HG3 0.00 0.02 -0.10 -0.04 1.67 1.55 1c49A14 ARG 31 HD2 0.00 0.05 0.04 -0.04 3.22 3.27 1c49A14 ARG 31 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 1c49A14 LYS 32 H 0.02 -0.03 -0.31 -0.55 8.42 7.55 1c49A14 LYS 32 HA 0.02 0.28 0.79 -0.75 4.32 4.65 1c49A14 LYS 32 HB2 0.02 0.24 -0.16 -0.04 1.87 1.92 1c49A14 LYS 32 HB3 0.03 -0.16 -0.06 -0.04 1.79 1.56 1c49A14 LYS 32 HG2 0.03 -0.08 -0.05 -0.04 1.46 1.32 1c49A14 LYS 32 HG3 0.03 0.07 0.06 -0.04 1.46 1.57 1c49A14 LYS 32 HD2 0.01 0.05 0.06 -0.04 1.69 1.78 1c49A14 LYS 32 HD3 0.01 0.15 -0.03 -0.04 1.68 1.78 1c49A14 LYS 32 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 1c49A14 LYS 32 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 1c49A14 CYS 33 H 0.04 0.58 0.03 -0.55 8.50 8.60 1c49A14 CYS 33 HA 0.08 0.05 0.68 -0.75 4.58 4.64 1c49A14 CYS 33 HB2 0.11 0.11 0.09 -0.04 2.97 3.24 1c49A14 CYS 33 HB3 0.24 -0.06 0.01 -0.04 2.97 3.11 1c49A14 LYS 34 H 0.07 0.48 0.15 -0.55 8.42 8.56 1c49A14 LYS 34 HA 0.08 0.14 0.70 -0.75 4.32 4.49 1c49A14 LYS 34 HB2 0.07 0.01 0.11 -0.04 1.87 2.02 1c49A14 LYS 34 HB3 0.12 -0.07 0.19 -0.04 1.79 1.98 1c49A14 LYS 34 HG2 0.07 0.06 0.01 -0.04 1.46 1.57 1c49A14 LYS 34 HG3 0.06 -0.02 -0.04 -0.04 1.46 1.42 1c49A14 LYS 34 HD2 0.07 -0.05 -0.03 -0.04 1.69 1.64 1c49A14 LYS 34 HD3 0.13 -0.04 -0.05 -0.04 1.68 1.68 1c49A14 LYS 34 HE2 0.10 0.07 -0.06 -0.04 2.99 3.06 1c49A14 LYS 34 HE3 0.07 0.04 -0.01 -0.04 2.99 3.05 1c49A14 CYS 35 H 0.08 0.27 0.11 -0.55 8.50 8.42 1c49A14 CYS 35 HA -0.06 0.06 0.76 -0.75 4.58 4.59 1c49A14 CYS 35 HB2 0.01 0.01 -0.02 -0.04 2.97 2.93 1c49A14 CYS 35 HB3 -0.07 0.04 0.05 -0.04 2.97 2.94 1c49A14 PHE 36 H 0.03 0.34 0.20 -0.55 8.34 8.35 1c49A14 PHE 36 HA 0.01 0.16 0.62 -0.75 4.62 4.66 1c49A14 PHE 36 HB2 0.15 -0.04 0.16 -0.04 3.15 3.38 1c49A14 PHE 36 HB3 0.08 -0.05 0.04 -0.04 3.06 3.08 1c49A14 PHE 36 HD2 0.06 0.00 -0.25 -0.04 7.28 7.05 1c49A14 PHE 36 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.28 1c49A14 PHE 36 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.20 1c49A14 GLY 37 H 0.11 0.06 0.01 -0.55 8.43 8.06 1c49A14 GLY 37 HA2 -0.09 -0.02 0.27 -0.51 4.01 3.66 1c49A14 GLY 37 HA3 -0.04 0.05 0.27 -0.51 4.01 3.78 1c49A14 ARG 38 H -0.29 -0.12 -0.65 -0.55 8.46 6.85 1c49A14 ARG 38 HA -0.24 0.22 0.45 -0.75 4.34 4.02 1c49A14 ARG 38 HB2 -0.00 -0.08 -0.04 -0.04 1.90 1.74 1c49A14 ARG 38 HB3 -0.11 -0.02 0.02 -0.04 1.80 1.65 1c49A14 ARG 38 HG2 -0.11 0.08 0.00 -0.04 1.67 1.61 1c49A14 ARG 38 HG3 -0.08 -0.00 -0.01 -0.04 1.67 1.53 1c49A14 ARG 38 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.12 1c49A14 ARG 38 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17