============================================================================= 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 -3.114 3.282 5.795 -99.200 -91.000 HIS 13 0.900 -0.298 2.597 -3.948 -99.200 -91.000 TYR 20 0.840 -13.137 -0.693 0.396 -99.200 -91.000 PHE 33 1.000 -7.518 -6.035 3.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A13 THR 4 HA 0.01 -0.07 0.17 -0.75 4.39 3.74 1c49A13 THR 4 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 1c49A13 THR 4 HG23 0.03 -0.02 0.10 -0.04 1.22 1.29 1c49A13 ILE 5 H -0.00 -0.04 0.08 -0.55 8.25 7.74 1c49A13 ILE 5 HA -0.03 0.11 0.44 -0.75 4.18 3.95 1c49A13 ILE 5 HB -0.03 0.00 0.10 -0.04 1.89 1.92 1c49A13 ILE 5 HG12 -0.15 -0.04 -0.02 -0.04 1.49 1.23 1c49A13 ILE 5 HG13 -0.06 0.13 0.09 -0.04 1.21 1.33 1c49A13 ILE 5 HG23 -0.21 -0.03 -0.18 -0.04 0.93 0.47 1c49A13 ILE 5 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 1c49A13 SER 6 H -0.09 0.03 -0.07 -0.55 8.46 7.78 1c49A13 SER 6 HA -0.06 0.03 0.03 -0.75 4.49 3.73 1c49A13 SER 6 HB2 -0.04 -0.16 0.02 -0.04 3.95 3.73 1c49A13 SER 6 HB3 -0.04 0.43 0.30 -0.04 3.93 4.58 1c49A13 CYS 7 H -0.08 0.19 -0.09 -0.55 8.50 7.97 1c49A13 CYS 7 HA -0.06 0.25 0.83 -0.75 4.58 4.85 1c49A13 CYS 7 HB2 -0.07 0.00 0.05 -0.04 2.97 2.91 1c49A13 CYS 7 HB3 -0.12 0.04 -0.27 -0.04 2.97 2.57 1c49A13 THR 8 H -0.04 0.19 0.07 -0.55 8.28 7.95 1c49A13 THR 8 HA -0.04 0.26 0.89 -0.75 4.39 4.74 1c49A13 THR 8 HB -0.03 0.04 -0.01 -0.04 4.32 4.28 1c49A13 THR 8 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 1c49A13 ASN 9 H -0.06 0.18 -0.24 -0.55 8.53 7.85 1c49A13 ASN 9 HA -0.03 0.19 0.69 -0.75 4.76 4.85 1c49A13 ASN 9 HB2 -0.02 0.08 -0.26 -0.04 2.88 2.64 1c49A13 ASN 9 HB3 -0.01 -0.23 0.03 -0.04 2.79 2.54 1c49A13 ASN 9 HD21 -0.00 0.14 0.08 -0.04 7.03 7.21 1c49A13 ASN 9 HD22 0.01 0.03 0.07 -0.04 7.74 7.81 1c49A13 GLU 10 H -0.04 0.27 0.14 -0.55 8.60 8.42 1c49A13 GLU 10 HA -0.31 0.06 0.33 -0.75 4.29 3.62 1c49A13 GLU 10 HB2 0.05 -0.02 0.14 -0.04 2.09 2.22 1c49A13 GLU 10 HB3 -0.54 0.12 0.06 -0.04 1.99 1.58 1c49A13 GLU 10 HG2 -0.10 0.11 0.10 -0.04 2.34 2.41 1c49A13 GLU 10 HG3 -0.11 -0.09 0.09 -0.04 2.34 2.19 1c49A13 LYS 11 H 0.06 0.10 -0.19 -0.55 8.42 7.83 1c49A13 LYS 11 HA 0.39 0.11 0.44 -0.75 4.32 4.50 1c49A13 LYS 11 HB2 0.13 0.02 0.10 -0.04 1.87 2.08 1c49A13 LYS 11 HB3 0.07 0.01 -0.01 -0.04 1.79 1.82 1c49A13 LYS 11 HG2 0.07 0.04 -0.01 -0.04 1.46 1.52 1c49A13 LYS 11 HG3 0.10 0.01 0.01 -0.04 1.46 1.53 1c49A13 LYS 11 HD2 0.06 0.05 0.03 -0.04 1.69 1.79 1c49A13 LYS 11 HD3 0.20 -0.02 0.08 -0.04 1.68 1.90 1c49A13 LYS 11 HE2 0.19 -0.06 0.01 -0.04 2.99 3.09 1c49A13 LYS 11 HE3 0.08 0.01 0.02 -0.04 2.99 3.06 1c49A13 GLN 12 H -0.01 0.08 -0.42 -0.55 8.47 7.57 1c49A13 GLN 12 HA 0.01 0.09 0.37 -0.75 4.36 4.07 1c49A13 GLN 12 HB2 -0.04 0.04 0.14 -0.04 2.15 2.24 1c49A13 GLN 12 HB3 -0.06 -0.00 -0.04 -0.04 2.02 1.88 1c49A13 GLN 12 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.35 1c49A13 GLN 12 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.30 1c49A13 GLN 12 HE21 -0.04 -0.06 0.04 -0.04 6.97 6.87 1c49A13 GLN 12 HE22 -0.03 0.06 0.02 -0.04 7.69 7.70 1c49A13 CYS 13 H -0.09 0.34 -0.56 -0.55 8.50 7.64 1c49A13 CYS 13 HA -0.08 0.16 0.81 -0.75 4.58 4.72 1c49A13 CYS 13 HB2 -0.17 -0.03 -0.23 -0.04 2.97 2.49 1c49A13 CYS 13 HB3 -0.16 0.03 -0.21 -0.04 2.97 2.58 1c49A13 TYR 14 H 0.08 0.25 -0.16 -0.55 8.29 7.91 1c49A13 TYR 14 HA 0.07 0.01 0.46 -0.75 4.56 4.34 1c49A13 TYR 14 HB2 0.03 0.00 0.27 -0.04 3.06 3.32 1c49A13 TYR 14 HB3 0.04 0.01 -0.01 -0.04 2.98 2.97 1c49A13 TYR 14 HD2 0.04 -0.10 -0.23 -0.04 7.15 6.83 1c49A13 TYR 14 HE2 0.05 -0.08 0.07 -0.04 6.85 6.85 1c49A13 PRO 15 HA 0.09 0.12 0.43 -0.51 4.44 4.57 1c49A13 PRO 15 HB2 0.07 0.06 -0.08 -0.04 2.28 2.30 1c49A13 PRO 15 HB3 0.07 0.04 0.05 -0.04 2.02 2.14 1c49A13 PRO 15 HG2 0.09 0.05 0.00 -0.04 2.03 2.14 1c49A13 PRO 15 HG3 0.09 0.04 0.07 -0.04 2.03 2.18 1c49A13 PRO 15 HD2 0.14 -0.01 -0.10 -0.04 3.68 3.67 1c49A13 PRO 15 HD3 0.22 0.09 0.27 -0.04 3.65 4.19 1c49A13 HIS 16 H 0.20 0.16 -0.40 -0.55 8.41 7.83 1c49A13 HIS 16 HA 0.02 0.12 0.38 -0.75 4.63 4.40 1c49A13 HIS 16 HB2 0.01 0.04 0.04 -0.04 3.26 3.32 1c49A13 HIS 16 HB3 0.01 0.08 0.08 -0.04 3.20 3.33 1c49A13 HIS 16 HD2 0.00 0.03 -0.04 -0.04 6.97 6.91 1c49A13 HIS 16 HE1 -0.02 -0.03 -0.12 -0.04 7.75 7.54 1c49A13 CYS 17 H 0.26 0.31 -0.42 -0.55 8.50 8.10 1c49A13 CYS 17 HA -0.25 0.04 0.41 -0.75 4.58 4.03 1c49A13 CYS 17 HB2 0.16 0.25 0.13 -0.04 2.97 3.47 1c49A13 CYS 17 HB3 0.10 -0.01 -0.03 -0.04 2.97 2.98 1c49A13 LYS 18 H 0.09 0.37 -0.29 -0.55 8.42 8.04 1c49A13 LYS 18 HA 0.06 -0.12 -0.20 -0.75 4.32 3.31 1c49A13 LYS 18 HB2 0.08 0.08 0.01 -0.04 1.87 2.00 1c49A13 LYS 18 HB3 0.03 0.09 -0.08 -0.04 1.79 1.79 1c49A13 LYS 18 HG2 -0.00 0.04 -0.36 -0.04 1.46 1.09 1c49A13 LYS 18 HG3 0.01 -0.05 -0.11 -0.04 1.46 1.27 1c49A13 LYS 18 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 1c49A13 LYS 18 HD3 -0.00 0.03 -0.23 -0.04 1.68 1.43 1c49A13 LYS 18 HE2 -0.04 0.02 0.00 -0.04 2.99 2.93 1c49A13 LYS 18 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 1c49A13 LYS 19 H -0.02 0.28 -0.68 -0.55 8.42 7.44 1c49A13 LYS 19 HA -0.02 0.07 0.40 -0.75 4.32 4.02 1c49A13 LYS 19 HB2 -0.05 0.10 0.06 -0.04 1.87 1.94 1c49A13 LYS 19 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.67 1c49A13 LYS 19 HG2 0.00 -0.06 -0.09 -0.04 1.46 1.27 1c49A13 LYS 19 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.38 1c49A13 LYS 19 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 1c49A13 LYS 19 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1c49A13 LYS 19 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.92 1c49A13 LYS 19 HE3 -0.00 -0.01 -0.13 -0.04 2.99 2.81 1c49A13 GLU 20 H -0.13 0.24 -0.27 -0.55 8.60 7.90 1c49A13 GLU 20 HA -0.07 0.03 0.45 -0.75 4.29 3.94 1c49A13 GLU 20 HB2 -0.31 0.05 0.16 -0.04 2.09 1.95 1c49A13 GLU 20 HB3 -0.10 -0.08 0.17 -0.04 1.99 1.94 1c49A13 GLU 20 HG2 -0.04 0.03 -0.05 -0.04 2.34 2.24 1c49A13 GLU 20 HG3 -0.09 -0.02 0.03 -0.04 2.34 2.22 1c49A13 THR 21 H -0.00 0.33 0.03 -0.55 8.28 8.09 1c49A13 THR 21 HA 0.03 0.23 0.90 -0.75 4.39 4.79 1c49A13 THR 21 HB 0.10 0.06 0.06 -0.04 4.32 4.50 1c49A13 THR 21 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 1c49A13 GLY 22 H 0.06 0.00 0.11 -0.55 8.43 8.07 1c49A13 GLY 22 HA2 -0.01 0.28 0.37 -0.51 4.01 4.14 1c49A13 GLY 22 HA3 -0.01 0.14 0.77 -0.51 4.01 4.40 1c49A13 TYR 23 H 0.21 -0.01 0.08 -0.55 8.29 8.03 1c49A13 TYR 23 HA 0.05 0.28 0.81 -0.75 4.56 4.94 1c49A13 TYR 23 HB2 0.08 -0.11 0.20 -0.04 3.06 3.19 1c49A13 TYR 23 HB3 0.12 -0.05 0.06 -0.04 2.98 3.07 1c49A13 TYR 23 HD2 0.05 0.02 -0.14 -0.04 7.15 7.04 1c49A13 TYR 23 HE2 0.01 0.05 -0.13 -0.04 6.85 6.74 1c49A13 PRO 24 HA 0.16 0.18 0.49 -0.51 4.44 4.76 1c49A13 PRO 24 HB2 -0.01 -0.01 0.23 -0.04 2.28 2.45 1c49A13 PRO 24 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1c49A13 PRO 24 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 1c49A13 PRO 24 HG3 -0.03 0.07 0.09 -0.04 2.03 2.12 1c49A13 PRO 24 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 1c49A13 PRO 24 HD3 -0.09 0.44 0.33 -0.04 3.65 4.29 1c49A13 ASN 25 H 0.29 0.31 -0.75 -0.55 8.53 7.83 1c49A13 ASN 25 HA 0.49 0.19 0.93 -0.75 4.76 5.61 1c49A13 ASN 25 HB2 0.34 -0.08 -0.04 -0.04 2.88 3.06 1c49A13 ASN 25 HB3 0.50 -0.00 0.13 -0.04 2.79 3.37 1c49A13 ASN 25 HD21 0.35 -0.00 -0.02 -0.04 7.03 7.31 1c49A13 ASN 25 HD22 0.19 -0.01 0.01 -0.04 7.74 7.89 1c49A13 ALA 26 H 0.16 0.20 0.10 -0.55 8.40 8.31 1c49A13 ALA 26 HA -0.12 0.32 1.00 -0.75 4.34 4.78 1c49A13 ALA 26 HB3 -0.01 -0.02 -0.14 -0.04 1.41 1.20 1c49A13 LYS 27 H -0.14 0.31 0.31 -0.55 8.42 8.33 1c49A13 LYS 27 HA -0.20 0.08 0.73 -0.75 4.32 4.17 1c49A13 LYS 27 HB2 -0.15 0.04 -0.07 -0.04 1.87 1.65 1c49A13 LYS 27 HB3 -0.10 -0.00 -0.11 -0.04 1.79 1.53 1c49A13 LYS 27 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.31 1c49A13 LYS 27 HG3 -0.10 -0.05 0.13 -0.04 1.46 1.40 1c49A13 LYS 27 HD2 -0.03 0.18 -0.09 -0.04 1.69 1.71 1c49A13 LYS 27 HD3 -0.12 -0.09 -0.50 -0.04 1.68 0.93 1c49A13 LYS 27 HE2 0.08 0.01 -0.10 -0.04 2.99 2.93 1c49A13 LYS 27 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1c49A13 CYS 28 H -0.12 0.12 -0.01 -0.55 8.50 7.94 1c49A13 CYS 28 HA -0.10 0.49 0.98 -0.75 4.58 5.20 1c49A13 CYS 28 HB2 -0.12 -0.13 -0.20 -0.04 2.97 2.48 1c49A13 CYS 28 HB3 -0.08 0.09 0.04 -0.04 2.97 2.98 1c49A13 MET 29 H -0.07 0.51 0.05 -0.55 8.47 8.41 1c49A13 MET 29 HA -0.04 0.12 0.94 -0.75 4.52 4.78 1c49A13 MET 29 HB2 -0.05 0.05 0.01 -0.04 2.15 2.12 1c49A13 MET 29 HB3 -0.04 0.03 -0.05 -0.04 2.03 1.93 1c49A13 MET 29 HG2 -0.04 0.02 -0.05 -0.04 2.63 2.52 1c49A13 MET 29 HG3 -0.06 -0.10 -0.29 -0.04 2.56 2.07 1c49A13 MET 29 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.98 1c49A13 ASN 30 H -0.03 0.14 0.13 -0.55 8.53 8.22 1c49A13 ASN 30 HA -0.02 0.01 0.33 -0.75 4.76 4.32 1c49A13 ASN 30 HB2 -0.03 -0.08 -0.32 -0.04 2.88 2.42 1c49A13 ASN 30 HB3 -0.03 0.13 0.22 -0.04 2.79 3.07 1c49A13 ASN 30 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.99 1c49A13 ASN 30 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.67 1c49A13 ARG 31 H -0.04 0.06 -0.18 -0.55 8.46 7.75 1c49A13 ARG 31 HA -0.05 -0.09 0.16 -0.75 4.34 3.62 1c49A13 ARG 31 HB2 -0.03 0.21 -0.02 -0.04 1.90 2.02 1c49A13 ARG 31 HB3 -0.03 -0.01 0.12 -0.04 1.80 1.84 1c49A13 ARG 31 HG2 -0.02 0.01 -0.09 -0.04 1.67 1.52 1c49A13 ARG 31 HG3 -0.03 -0.13 -0.12 -0.04 1.67 1.36 1c49A13 ARG 31 HD2 -0.02 -0.05 -0.36 -0.04 3.22 2.75 1c49A13 ARG 31 HD3 -0.02 0.08 -0.13 -0.04 3.22 3.11 1c49A13 LYS 32 H -0.05 0.05 -0.88 -0.55 8.42 6.99 1c49A13 LYS 32 HA -0.04 0.25 0.82 -0.75 4.32 4.60 1c49A13 LYS 32 HB2 -0.03 0.20 -0.03 -0.04 1.87 1.97 1c49A13 LYS 32 HB3 -0.04 -0.13 -0.02 -0.04 1.79 1.56 1c49A13 LYS 32 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 1c49A13 LYS 32 HG3 -0.03 0.11 0.09 -0.04 1.46 1.59 1c49A13 LYS 32 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 1c49A13 LYS 32 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.54 1c49A13 LYS 32 HE2 -0.02 0.08 0.03 -0.04 2.99 3.05 1c49A13 LYS 32 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1c49A13 CYS 33 H -0.04 0.20 0.08 -0.55 8.50 8.19 1c49A13 CYS 33 HA -0.09 0.29 0.97 -0.75 4.58 5.00 1c49A13 CYS 33 HB2 -0.07 -0.03 0.05 -0.04 2.97 2.88 1c49A13 CYS 33 HB3 0.06 0.00 -0.08 -0.04 2.97 2.91 1c49A13 LYS 34 H -0.07 0.26 0.23 -0.55 8.42 8.28 1c49A13 LYS 34 HA -0.05 0.19 0.86 -0.75 4.32 4.56 1c49A13 LYS 34 HB2 -0.11 0.00 -0.12 -0.04 1.87 1.61 1c49A13 LYS 34 HB3 -0.21 -0.05 0.07 -0.04 1.79 1.56 1c49A13 LYS 34 HG2 -0.13 0.05 -0.03 -0.04 1.46 1.30 1c49A13 LYS 34 HG3 -0.07 0.11 0.06 -0.04 1.46 1.52 1c49A13 LYS 34 HD2 -0.06 0.02 -0.05 -0.04 1.69 1.56 1c49A13 LYS 34 HD3 -0.09 -0.03 -0.10 -0.04 1.68 1.42 1c49A13 LYS 34 HE2 -0.14 -0.06 -0.07 -0.04 2.99 2.68 1c49A13 LYS 34 HE3 -0.20 0.03 -0.08 -0.04 2.99 2.70 1c49A13 CYS 35 H -0.02 0.21 0.09 -0.55 8.50 8.24 1c49A13 CYS 35 HA -0.01 0.14 0.86 -0.75 4.58 4.81 1c49A13 CYS 35 HB2 0.03 0.06 -0.00 -0.04 2.97 3.02 1c49A13 CYS 35 HB3 0.07 0.01 0.05 -0.04 2.97 3.05 1c49A13 PHE 36 H 0.10 0.52 0.32 -0.55 8.34 8.72 1c49A13 PHE 36 HA -0.04 0.10 0.47 -0.75 4.62 4.40 1c49A13 PHE 36 HB2 -0.01 0.06 0.29 -0.04 3.15 3.44 1c49A13 PHE 36 HB3 -0.19 0.06 0.05 -0.04 3.06 2.94 1c49A13 PHE 36 HD2 -0.01 0.01 0.04 -0.04 7.28 7.27 1c49A13 PHE 36 HE2 -0.00 -0.03 -0.04 -0.04 7.38 7.27 1c49A13 PHE 36 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.20 1c49A13 GLY 37 H 0.18 0.05 0.04 -0.55 8.43 8.15 1c49A13 GLY 37 HA2 0.27 -0.11 0.26 -0.51 4.01 3.92 1c49A13 GLY 37 HA3 0.08 0.13 0.30 -0.51 4.01 4.01 1c49A13 ARG 38 H -0.41 0.04 -0.75 -0.55 8.46 6.79 1c49A13 ARG 38 HA -0.60 0.05 0.10 -0.75 4.34 3.14 1c49A13 ARG 38 HB2 -0.12 -0.06 0.04 -0.04 1.90 1.72 1c49A13 ARG 38 HB3 -0.09 0.24 0.24 -0.04 1.80 2.15 1c49A13 ARG 38 HG2 -0.03 0.18 -0.68 -0.04 1.67 1.10 1c49A13 ARG 38 HG3 -0.04 -0.08 -0.12 -0.04 1.67 1.39 1c49A13 ARG 38 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1c49A13 ARG 38 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16