============================================================================= 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 -3.994 3.484 5.568 -99.200 -91.000 HIS 13 0.900 -0.185 2.465 -5.218 -99.200 -91.000 TYR 20 0.840 -12.440 -0.452 -1.122 -99.200 -91.000 PHE 33 1.000 -6.373 -4.753 4.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A16 THR 4 HA -0.02 -0.06 0.19 -0.75 4.39 3.74 1c49A16 THR 4 HB -0.03 -0.09 0.19 -0.04 4.32 4.36 1c49A16 THR 4 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 1c49A16 ILE 5 H -0.14 0.00 0.08 -0.55 8.25 7.65 1c49A16 ILE 5 HA -0.13 0.04 0.35 -0.75 4.18 3.69 1c49A16 ILE 5 HB -0.25 -0.07 -0.14 -0.04 1.89 1.39 1c49A16 ILE 5 HG12 -0.48 -0.02 0.08 -0.04 1.49 1.03 1c49A16 ILE 5 HG13 -1.93 -0.01 -0.02 -0.04 1.21 -0.79 1c49A16 ILE 5 HG23 -0.18 -0.00 -0.08 -0.04 0.93 0.63 1c49A16 ILE 5 HD13 -0.29 0.02 -0.01 -0.04 0.88 0.56 1c49A16 SER 6 H -0.07 0.12 0.01 -0.55 8.46 7.97 1c49A16 SER 6 HA -0.03 0.01 0.23 -0.75 4.49 3.94 1c49A16 SER 6 HB2 -0.02 -0.09 0.07 -0.04 3.95 3.86 1c49A16 SER 6 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.90 1c49A16 CYS 7 H -0.01 0.20 0.12 -0.55 8.50 8.26 1c49A16 CYS 7 HA -0.00 0.20 0.69 -0.75 4.58 4.71 1c49A16 CYS 7 HB2 0.02 -0.25 0.20 -0.04 2.97 2.89 1c49A16 CYS 7 HB3 0.00 0.14 -0.06 -0.04 2.97 3.00 1c49A16 THR 8 H 0.01 0.13 0.17 -0.55 8.28 8.04 1c49A16 THR 8 HA 0.01 0.25 0.85 -0.75 4.39 4.75 1c49A16 THR 8 HB 0.00 0.06 -0.04 -0.04 4.32 4.29 1c49A16 THR 8 HG23 0.01 -0.01 0.01 -0.04 1.22 1.18 1c49A16 ASN 9 H 0.02 0.13 0.06 -0.55 8.53 8.20 1c49A16 ASN 9 HA 0.03 0.20 0.68 -0.75 4.76 4.92 1c49A16 ASN 9 HB2 0.02 -0.04 -0.03 -0.04 2.88 2.79 1c49A16 ASN 9 HB3 0.02 -0.16 0.06 -0.04 2.79 2.68 1c49A16 ASN 9 HD21 0.01 -0.11 0.13 -0.04 7.03 7.02 1c49A16 ASN 9 HD22 0.01 0.06 0.09 -0.04 7.74 7.86 1c49A16 GLU 10 H 0.07 0.28 0.20 -0.55 8.60 8.60 1c49A16 GLU 10 HA 0.12 -0.01 0.34 -0.75 4.29 3.99 1c49A16 GLU 10 HB2 0.22 0.02 0.12 -0.04 2.09 2.40 1c49A16 GLU 10 HB3 0.23 0.48 0.36 -0.04 1.99 3.02 1c49A16 GLU 10 HG2 0.08 -0.17 0.21 -0.04 2.34 2.42 1c49A16 GLU 10 HG3 0.09 0.02 0.20 -0.04 2.34 2.61 1c49A16 LYS 11 H 0.06 0.05 -0.29 -0.55 8.42 7.69 1c49A16 LYS 11 HA -0.01 0.11 0.41 -0.75 4.32 4.08 1c49A16 LYS 11 HB2 -0.10 0.02 0.10 -0.04 1.87 1.85 1c49A16 LYS 11 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.74 1c49A16 LYS 11 HG2 -0.03 0.00 0.01 -0.04 1.46 1.41 1c49A16 LYS 11 HG3 -0.15 0.03 0.03 -0.04 1.46 1.33 1c49A16 LYS 11 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1c49A16 LYS 11 HD3 -0.00 0.02 -0.14 -0.04 1.68 1.52 1c49A16 LYS 11 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1c49A16 LYS 11 HE3 -0.07 0.00 -0.01 -0.04 2.99 2.88 1c49A16 GLN 12 H 0.07 0.19 -0.32 -0.55 8.47 7.87 1c49A16 GLN 12 HA 0.06 0.07 0.37 -0.75 4.36 4.10 1c49A16 GLN 12 HB2 0.04 0.11 0.11 -0.04 2.15 2.38 1c49A16 GLN 12 HB3 0.03 0.06 -0.01 -0.04 2.02 2.06 1c49A16 GLN 12 HG2 0.03 -0.03 0.04 -0.04 2.40 2.39 1c49A16 GLN 12 HG3 0.02 -0.20 0.12 -0.04 2.39 2.30 1c49A16 GLN 12 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1c49A16 GLN 12 HE22 0.01 0.05 0.03 -0.04 7.69 7.74 1c49A16 CYS 13 H 0.15 0.31 -0.60 -0.55 8.50 7.81 1c49A16 CYS 13 HA 0.17 0.08 0.62 -0.75 4.58 4.69 1c49A16 CYS 13 HB2 0.10 0.07 -0.20 -0.04 2.97 2.90 1c49A16 CYS 13 HB3 0.12 -0.04 -0.02 -0.04 2.97 2.99 1c49A16 TYR 14 H 0.34 0.25 -0.20 -0.55 8.29 8.13 1c49A16 TYR 14 HA 0.08 0.36 0.48 -0.75 4.56 4.73 1c49A16 TYR 14 HB2 0.05 0.19 0.28 -0.04 3.06 3.54 1c49A16 TYR 14 HB3 0.05 -0.08 -0.01 -0.04 2.98 2.90 1c49A16 TYR 14 HD2 0.05 0.11 -0.09 -0.04 7.15 7.18 1c49A16 TYR 14 HE2 0.06 -0.00 -0.06 -0.04 6.85 6.81 1c49A16 PRO 15 HA 0.08 0.10 0.47 -0.51 4.44 4.58 1c49A16 PRO 15 HB2 0.08 0.05 -0.02 -0.04 2.28 2.34 1c49A16 PRO 15 HB3 0.08 0.03 0.05 -0.04 2.02 2.14 1c49A16 PRO 15 HG2 0.11 0.06 0.07 -0.04 2.03 2.23 1c49A16 PRO 15 HG3 0.09 0.03 0.04 -0.04 2.03 2.15 1c49A16 PRO 15 HD2 0.18 0.03 -0.69 -0.04 3.68 3.15 1c49A16 PRO 15 HD3 0.21 0.24 0.14 -0.04 3.65 4.19 1c49A16 HIS 16 H 0.17 0.27 -0.06 -0.55 8.41 8.25 1c49A16 HIS 16 HA 0.02 0.02 0.31 -0.75 4.63 4.22 1c49A16 HIS 16 HB2 0.02 -0.00 0.10 -0.04 3.26 3.35 1c49A16 HIS 16 HB3 0.03 0.09 0.12 -0.04 3.20 3.40 1c49A16 HIS 16 HD2 0.01 -0.01 -0.22 -0.04 6.97 6.71 1c49A16 HIS 16 HE1 0.00 0.02 -0.00 -0.04 7.75 7.73 1c49A16 CYS 17 H 0.03 0.34 -0.89 -0.55 8.50 7.43 1c49A16 CYS 17 HA -0.27 0.01 0.47 -0.75 4.58 4.03 1c49A16 CYS 17 HB2 -0.02 0.37 0.05 -0.04 2.97 3.33 1c49A16 CYS 17 HB3 -0.02 0.03 -0.09 -0.04 2.97 2.84 1c49A16 LYS 18 H -0.01 0.40 -0.06 -0.55 8.42 8.19 1c49A16 LYS 18 HA -0.03 -0.13 -0.09 -0.75 4.32 3.31 1c49A16 LYS 18 HB2 0.02 0.14 0.15 -0.04 1.87 2.14 1c49A16 LYS 18 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.67 1c49A16 LYS 18 HG2 -0.05 0.11 -0.18 -0.04 1.46 1.29 1c49A16 LYS 18 HG3 0.01 -0.08 -0.12 -0.04 1.46 1.22 1c49A16 LYS 18 HD2 -0.02 0.00 -0.13 -0.04 1.69 1.50 1c49A16 LYS 18 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1c49A16 LYS 18 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 1c49A16 LYS 18 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1c49A16 LYS 19 H -0.06 0.34 -0.55 -0.55 8.42 7.59 1c49A16 LYS 19 HA -0.04 0.10 0.46 -0.75 4.32 4.09 1c49A16 LYS 19 HB2 -0.03 0.02 0.00 -0.04 1.87 1.83 1c49A16 LYS 19 HB3 -0.04 0.03 -0.09 -0.04 1.79 1.65 1c49A16 LYS 19 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1c49A16 LYS 19 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.31 1c49A16 LYS 19 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 1c49A16 LYS 19 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1c49A16 LYS 19 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 1c49A16 LYS 19 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 1c49A16 GLU 20 H -0.18 0.37 -0.05 -0.55 8.60 8.19 1c49A16 GLU 20 HA -0.07 -0.01 0.36 -0.75 4.29 3.82 1c49A16 GLU 20 HB2 -0.40 0.13 0.20 -0.04 2.09 1.98 1c49A16 GLU 20 HB3 -0.19 -0.04 0.04 -0.04 1.99 1.75 1c49A16 GLU 20 HG2 -0.04 0.01 0.17 -0.04 2.34 2.44 1c49A16 GLU 20 HG3 -0.05 -0.04 0.08 -0.04 2.34 2.30 1c49A16 THR 21 H -0.06 0.23 -1.03 -0.55 8.28 6.87 1c49A16 THR 21 HA 0.02 0.12 0.70 -0.75 4.39 4.47 1c49A16 THR 21 HB 0.27 -0.15 0.01 -0.04 4.32 4.42 1c49A16 THR 21 HG23 0.06 0.02 -0.08 -0.04 1.22 1.17 1c49A16 GLY 22 H -0.02 0.10 0.11 -0.55 8.43 8.09 1c49A16 GLY 22 HA2 -0.15 0.27 0.47 -0.51 4.01 4.09 1c49A16 GLY 22 HA3 -0.35 0.06 0.63 -0.51 4.01 3.84 1c49A16 TYR 23 H 0.08 0.01 0.10 -0.55 8.29 7.93 1c49A16 TYR 23 HA -0.02 0.22 0.82 -0.75 4.56 4.83 1c49A16 TYR 23 HB2 -0.00 -0.09 0.09 -0.04 3.06 3.02 1c49A16 TYR 23 HB3 -0.01 -0.02 0.11 -0.04 2.98 3.01 1c49A16 TYR 23 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.10 1c49A16 TYR 23 HE2 -0.00 0.07 -0.07 -0.04 6.85 6.80 1c49A16 PRO 24 HA -0.01 0.36 0.57 -0.51 4.44 4.86 1c49A16 PRO 24 HB2 0.28 -0.03 -0.00 -0.04 2.28 2.49 1c49A16 PRO 24 HB3 0.13 0.06 0.09 -0.04 2.02 2.25 1c49A16 PRO 24 HG2 0.10 -0.02 0.11 -0.04 2.03 2.18 1c49A16 PRO 24 HG3 0.08 0.08 0.11 -0.04 2.03 2.26 1c49A16 PRO 24 HD2 0.10 0.00 0.28 -0.04 3.68 4.03 1c49A16 PRO 24 HD3 0.03 0.33 0.34 -0.04 3.65 4.31 1c49A16 ASN 25 H -0.05 0.07 -0.01 -0.55 8.53 7.99 1c49A16 ASN 25 HA -0.65 0.02 0.41 -0.75 4.76 3.79 1c49A16 ASN 25 HB2 -0.06 -0.03 0.16 -0.04 2.88 2.91 1c49A16 ASN 25 HB3 0.05 -0.06 0.06 -0.04 2.79 2.80 1c49A16 ASN 25 HD21 -0.25 -0.02 0.02 -0.04 7.03 6.75 1c49A16 ASN 25 HD22 -0.19 0.02 0.01 -0.04 7.74 7.54 1c49A16 ALA 26 H -0.72 0.17 0.30 -0.55 8.40 7.59 1c49A16 ALA 26 HA -0.06 0.07 0.73 -0.75 4.34 4.32 1c49A16 ALA 26 HB3 -0.08 -0.02 -0.20 -0.04 1.41 1.07 1c49A16 LYS 27 H -0.07 0.54 0.27 -0.55 8.42 8.60 1c49A16 LYS 27 HA 0.09 0.07 0.97 -0.75 4.32 4.70 1c49A16 LYS 27 HB2 -0.00 0.02 -0.07 -0.04 1.87 1.78 1c49A16 LYS 27 HB3 -0.00 0.03 -0.14 -0.04 1.79 1.64 1c49A16 LYS 27 HG2 -0.13 -0.01 0.12 -0.04 1.46 1.39 1c49A16 LYS 27 HG3 -0.09 0.01 -0.19 -0.04 1.46 1.14 1c49A16 LYS 27 HD2 -0.62 -0.02 -0.23 -0.04 1.69 0.78 1c49A16 LYS 27 HD3 -0.36 0.04 -0.17 -0.04 1.68 1.16 1c49A16 LYS 27 HE2 -0.09 -0.00 -0.12 -0.04 2.99 2.74 1c49A16 LYS 27 HE3 -0.10 -0.01 -0.13 -0.04 2.99 2.72 1c49A16 CYS 28 H 0.05 0.08 0.05 -0.55 8.50 8.14 1c49A16 CYS 28 HA 0.02 0.34 0.99 -0.75 4.58 5.17 1c49A16 CYS 28 HB2 0.05 0.09 -0.26 -0.04 2.97 2.81 1c49A16 CYS 28 HB3 0.04 -0.21 -0.40 -0.04 2.97 2.35 1c49A16 MET 29 H -0.00 0.34 -0.10 -0.55 8.47 8.16 1c49A16 MET 29 HA -0.00 0.17 0.67 -0.75 4.52 4.60 1c49A16 MET 29 HB2 -0.01 0.04 -0.13 -0.04 2.15 2.00 1c49A16 MET 29 HB3 -0.01 -0.10 0.07 -0.04 2.03 1.95 1c49A16 MET 29 HG2 -0.01 0.02 -0.13 -0.04 2.63 2.47 1c49A16 MET 29 HG3 -0.02 -0.04 -0.31 -0.04 2.56 2.15 1c49A16 MET 29 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1c49A16 ASN 30 H -0.01 0.12 0.04 -0.55 8.53 8.14 1c49A16 ASN 30 HA -0.00 0.02 0.37 -0.75 4.76 4.39 1c49A16 ASN 30 HB2 -0.01 -0.04 0.16 -0.04 2.88 2.95 1c49A16 ASN 30 HB3 -0.01 0.07 0.16 -0.04 2.79 2.98 1c49A16 ASN 30 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.98 1c49A16 ASN 30 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1c49A16 ARG 31 H -0.00 0.27 0.44 -0.55 8.46 8.62 1c49A16 ARG 31 HA -0.01 -0.20 0.50 -0.75 4.34 3.87 1c49A16 ARG 31 HB2 -0.01 0.10 -0.31 -0.04 1.90 1.64 1c49A16 ARG 31 HB3 -0.02 0.08 0.28 -0.04 1.80 2.10 1c49A16 ARG 31 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1c49A16 ARG 31 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1c49A16 ARG 31 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.21 1c49A16 ARG 31 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1c49A16 LYS 32 H -0.01 0.31 -0.19 -0.55 8.42 7.97 1c49A16 LYS 32 HA -0.03 0.51 0.57 -0.75 4.32 4.62 1c49A16 LYS 32 HB2 -0.01 -0.26 -0.30 -0.04 1.87 1.26 1c49A16 LYS 32 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.69 1c49A16 LYS 32 HG2 -0.02 0.45 -0.15 -0.04 1.46 1.70 1c49A16 LYS 32 HG3 -0.01 0.20 -0.55 -0.04 1.46 1.06 1c49A16 LYS 32 HD2 -0.01 -0.13 -0.09 -0.04 1.69 1.42 1c49A16 LYS 32 HD3 -0.01 0.07 -0.02 -0.04 1.68 1.68 1c49A16 LYS 32 HE2 -0.01 0.09 -0.03 -0.04 2.99 3.00 1c49A16 LYS 32 HE3 -0.01 -0.11 -0.06 -0.04 2.99 2.78 1c49A16 CYS 33 H -0.02 0.31 0.09 -0.55 8.50 8.33 1c49A16 CYS 33 HA 0.01 0.22 0.95 -0.75 4.58 5.01 1c49A16 CYS 33 HB2 -0.10 -0.04 -0.04 -0.04 2.97 2.75 1c49A16 CYS 33 HB3 0.18 0.05 -0.11 -0.04 2.97 3.04 1c49A16 LYS 34 H -0.00 0.49 0.30 -0.55 8.42 8.65 1c49A16 LYS 34 HA -0.02 0.20 0.90 -0.75 4.32 4.64 1c49A16 LYS 34 HB2 -0.07 0.01 -0.17 -0.04 1.87 1.60 1c49A16 LYS 34 HB3 -0.14 -0.09 -0.00 -0.04 1.79 1.52 1c49A16 LYS 34 HG2 -0.23 -0.02 -0.14 -0.04 1.46 1.04 1c49A16 LYS 34 HG3 -0.12 -0.03 0.11 -0.04 1.46 1.37 1c49A16 LYS 34 HD2 -0.08 -0.05 -0.06 -0.04 1.69 1.46 1c49A16 LYS 34 HD3 -0.10 0.02 -0.02 -0.04 1.68 1.55 1c49A16 LYS 34 HE2 -0.04 -0.02 0.12 -0.04 2.99 3.00 1c49A16 LYS 34 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96 1c49A16 CYS 35 H -0.07 0.20 0.13 -0.55 8.50 8.21 1c49A16 CYS 35 HA -0.07 0.22 0.93 -0.75 4.58 4.92 1c49A16 CYS 35 HB2 -0.02 0.03 -0.05 -0.04 2.97 2.89 1c49A16 CYS 35 HB3 0.02 -0.00 0.01 -0.04 2.97 2.96 1c49A16 PHE 36 H 0.08 0.48 0.19 -0.55 8.34 8.53 1c49A16 PHE 36 HA -0.09 0.13 0.50 -0.75 4.62 4.41 1c49A16 PHE 36 HB2 -0.12 0.15 0.16 -0.04 3.15 3.29 1c49A16 PHE 36 HB3 -0.16 -0.16 -0.00 -0.04 3.06 2.69 1c49A16 PHE 36 HD2 -0.09 0.03 -0.28 -0.04 7.28 6.90 1c49A16 PHE 36 HE2 -0.03 0.01 -0.14 -0.04 7.38 7.18 1c49A16 PHE 36 HZ -0.01 -0.00 -0.10 -0.04 7.32 7.17 1c49A16 GLY 37 H -0.15 0.10 0.04 -0.55 8.43 7.87 1c49A16 GLY 37 HA2 -1.51 0.00 0.26 -0.51 4.01 2.26 1c49A16 GLY 37 HA3 -0.26 0.11 0.25 -0.51 4.01 3.60 1c49A16 ARG 38 H -0.18 -0.11 -0.82 -0.55 8.46 6.80 1c49A16 ARG 38 HA -0.04 -0.01 0.08 -0.75 4.34 3.61 1c49A16 ARG 38 HB2 -0.08 -0.01 0.01 -0.04 1.90 1.79 1c49A16 ARG 38 HB3 -0.18 -0.08 -0.15 -0.04 1.80 1.36 1c49A16 ARG 38 HG2 -0.28 -0.05 -0.60 -0.04 1.67 0.69 1c49A16 ARG 38 HG3 -0.10 0.10 0.15 -0.04 1.67 1.79 1c49A16 ARG 38 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.09 1c49A16 ARG 38 HD3 -0.02 -0.05 -0.08 -0.04 3.22 3.02