============================================================================= 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 -3.233 4.658 5.602 -99.200 -91.000 HIS 13 0.900 0.373 2.071 -4.906 -99.200 -91.000 TYR 20 0.840 -12.635 -0.462 0.397 -99.200 -91.000 PHE 33 1.000 -4.880 -6.007 3.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A1 THR 4 HA 0.02 -0.08 0.18 -0.75 4.39 3.75 1c49A1 THR 4 HB 0.01 -0.10 0.22 -0.04 4.32 4.42 1c49A1 THR 4 HG23 0.07 0.01 0.12 -0.04 1.22 1.38 1c49A1 ILE 5 H -0.02 -0.08 0.12 -0.55 8.25 7.72 1c49A1 ILE 5 HA -0.04 0.03 0.33 -0.75 4.18 3.75 1c49A1 ILE 5 HB -0.17 -0.08 0.11 -0.04 1.89 1.71 1c49A1 ILE 5 HG12 -0.27 -0.07 -0.09 -0.04 1.49 1.02 1c49A1 ILE 5 HG13 -0.09 0.15 -0.25 -0.04 1.21 0.98 1c49A1 ILE 5 HG23 -0.26 -0.00 0.06 -0.04 0.93 0.69 1c49A1 ILE 5 HD13 -0.13 -0.07 -0.39 -0.04 0.88 0.25 1c49A1 SER 6 H -0.07 0.04 0.02 -0.55 8.46 7.90 1c49A1 SER 6 HA -0.03 0.33 0.92 -0.75 4.49 4.95 1c49A1 SER 6 HB2 -0.03 -0.08 0.15 -0.04 3.95 3.95 1c49A1 SER 6 HB3 -0.02 0.07 0.08 -0.04 3.93 4.02 1c49A1 CYS 7 H -0.04 0.22 -0.08 -0.55 8.50 8.06 1c49A1 CYS 7 HA -0.04 0.20 0.81 -0.75 4.58 4.80 1c49A1 CYS 7 HB2 -0.04 -0.13 0.01 -0.04 2.97 2.77 1c49A1 CYS 7 HB3 -0.07 0.05 -0.26 -0.04 2.97 2.65 1c49A1 THR 8 H -0.03 0.04 0.11 -0.55 8.28 7.85 1c49A1 THR 8 HA -0.02 0.18 0.89 -0.75 4.39 4.68 1c49A1 THR 8 HB -0.02 0.06 0.05 -0.04 4.32 4.37 1c49A1 THR 8 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 1c49A1 ASN 9 H -0.04 0.03 0.19 -0.55 8.53 8.17 1c49A1 ASN 9 HA -0.04 0.22 0.68 -0.75 4.76 4.86 1c49A1 ASN 9 HB2 -0.05 0.06 0.16 -0.04 2.88 3.01 1c49A1 ASN 9 HB3 -0.09 -0.13 0.04 -0.04 2.79 2.57 1c49A1 ASN 9 HD21 -0.04 0.02 0.04 -0.04 7.03 7.01 1c49A1 ASN 9 HD22 -0.04 0.06 0.06 -0.04 7.74 7.77 1c49A1 GLU 10 H -0.05 0.22 0.24 -0.55 8.60 8.46 1c49A1 GLU 10 HA -0.01 0.03 0.47 -0.75 4.29 4.02 1c49A1 GLU 10 HB2 0.02 0.21 0.23 -0.04 2.09 2.51 1c49A1 GLU 10 HB3 -0.02 0.03 0.22 -0.04 1.99 2.19 1c49A1 GLU 10 HG2 -0.01 0.07 0.10 -0.04 2.34 2.45 1c49A1 GLU 10 HG3 -0.07 -0.24 0.20 -0.04 2.34 2.19 1c49A1 LYS 11 H -0.17 0.06 -0.14 -0.55 8.42 7.61 1c49A1 LYS 11 HA -1.25 0.15 0.39 -0.75 4.32 2.85 1c49A1 LYS 11 HB2 -0.38 -0.01 0.11 -0.04 1.87 1.55 1c49A1 LYS 11 HB3 -0.27 0.01 -0.04 -0.04 1.79 1.45 1c49A1 LYS 11 HG2 -0.34 0.02 0.03 -0.04 1.46 1.13 1c49A1 LYS 11 HG3 -1.29 0.02 0.15 -0.04 1.46 0.30 1c49A1 LYS 11 HD2 -0.55 0.01 0.04 -0.04 1.69 1.15 1c49A1 LYS 11 HD3 -0.26 -0.01 0.03 -0.04 1.68 1.40 1c49A1 LYS 11 HE2 -0.11 0.01 0.01 -0.04 2.99 2.87 1c49A1 LYS 11 HE3 -0.16 0.01 0.02 -0.04 2.99 2.81 1c49A1 GLN 12 H -0.09 0.21 -0.87 -0.55 8.47 7.17 1c49A1 GLN 12 HA -0.04 0.10 0.42 -0.75 4.36 4.09 1c49A1 GLN 12 HB2 -0.04 0.33 0.06 -0.04 2.15 2.46 1c49A1 GLN 12 HB3 -0.04 0.03 -0.09 -0.04 2.02 1.88 1c49A1 GLN 12 HG2 -0.06 -0.01 0.00 -0.04 2.40 2.30 1c49A1 GLN 12 HG3 -0.04 -0.28 0.12 -0.04 2.39 2.14 1c49A1 GLN 12 HE21 -0.04 -0.01 0.02 -0.04 6.97 6.90 1c49A1 GLN 12 HE22 -0.03 0.05 0.03 -0.04 7.69 7.71 1c49A1 CYS 13 H 0.05 0.39 -0.36 -0.55 8.50 8.04 1c49A1 CYS 13 HA 0.12 0.10 0.61 -0.75 4.58 4.65 1c49A1 CYS 13 HB2 0.10 0.03 -0.14 -0.04 2.97 2.92 1c49A1 CYS 13 HB3 0.15 -0.06 0.10 -0.04 2.97 3.11 1c49A1 TYR 14 H 0.23 0.30 -0.75 -0.55 8.29 7.52 1c49A1 TYR 14 HA 0.01 0.25 0.51 -0.75 4.56 4.57 1c49A1 TYR 14 HB2 0.00 0.26 0.20 -0.04 3.06 3.47 1c49A1 TYR 14 HB3 0.00 -0.04 0.01 -0.04 2.98 2.91 1c49A1 TYR 14 HD2 -0.02 -0.02 -0.03 -0.04 7.15 7.04 1c49A1 TYR 14 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.76 1c49A1 PRO 15 HA 0.07 0.11 0.42 -0.51 4.44 4.53 1c49A1 PRO 15 HB2 0.07 0.05 -0.05 -0.04 2.28 2.31 1c49A1 PRO 15 HB3 0.07 0.03 0.05 -0.04 2.02 2.13 1c49A1 PRO 15 HG2 0.08 0.09 0.01 -0.04 2.03 2.17 1c49A1 PRO 15 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 1c49A1 PRO 15 HD2 0.14 0.15 -0.18 -0.04 3.68 3.75 1c49A1 PRO 15 HD3 0.17 0.18 0.14 -0.04 3.65 4.10 1c49A1 HIS 16 H 0.19 0.13 -0.57 -0.55 8.41 7.61 1c49A1 HIS 16 HA 0.03 0.10 0.38 -0.75 4.63 4.39 1c49A1 HIS 16 HB2 0.03 0.08 0.09 -0.04 3.26 3.42 1c49A1 HIS 16 HB3 0.04 0.00 0.09 -0.04 3.20 3.28 1c49A1 HIS 16 HD2 0.02 0.02 -0.01 -0.04 6.97 6.96 1c49A1 HIS 16 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 1c49A1 CYS 17 H 0.11 0.48 -0.09 -0.55 8.50 8.45 1c49A1 CYS 17 HA -0.08 -0.01 0.46 -0.75 4.58 4.20 1c49A1 CYS 17 HB2 0.03 0.21 0.00 -0.04 2.97 3.17 1c49A1 CYS 17 HB3 0.04 -0.09 0.02 -0.04 2.97 2.91 1c49A1 LYS 18 H 0.03 0.28 -0.36 -0.55 8.42 7.82 1c49A1 LYS 18 HA 0.01 -0.05 -0.23 -0.75 4.32 3.30 1c49A1 LYS 18 HB2 -0.02 0.18 0.03 -0.04 1.87 2.02 1c49A1 LYS 18 HB3 0.02 -0.07 0.03 -0.04 1.79 1.73 1c49A1 LYS 18 HG2 -0.00 0.02 -0.32 -0.04 1.46 1.12 1c49A1 LYS 18 HG3 -0.03 0.02 -0.23 -0.04 1.46 1.18 1c49A1 LYS 18 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.53 1c49A1 LYS 18 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.52 1c49A1 LYS 18 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.90 1c49A1 LYS 18 HE3 -0.04 -0.04 -0.04 -0.04 2.99 2.83 1c49A1 LYS 19 H 0.01 0.38 -0.42 -0.55 8.42 7.83 1c49A1 LYS 19 HA 0.00 0.08 0.45 -0.75 4.32 4.09 1c49A1 LYS 19 HB2 0.02 -0.05 0.06 -0.04 1.87 1.85 1c49A1 LYS 19 HB3 0.00 0.09 0.04 -0.04 1.79 1.88 1c49A1 LYS 19 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.42 1c49A1 LYS 19 HG3 0.01 -0.04 0.05 -0.04 1.46 1.43 1c49A1 LYS 19 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.61 1c49A1 LYS 19 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1c49A1 LYS 19 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1c49A1 LYS 19 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 1c49A1 GLU 20 H -0.05 0.16 -0.46 -0.55 8.60 7.71 1c49A1 GLU 20 HA -0.05 0.07 0.55 -0.75 4.29 4.11 1c49A1 GLU 20 HB2 -0.17 0.16 0.25 -0.04 2.09 2.29 1c49A1 GLU 20 HB3 -0.09 -0.07 0.03 -0.04 1.99 1.83 1c49A1 GLU 20 HG2 -0.10 -0.02 0.01 -0.04 2.34 2.20 1c49A1 GLU 20 HG3 -0.18 0.02 -0.01 -0.04 2.34 2.12 1c49A1 THR 21 H -0.01 0.29 0.16 -0.55 8.28 8.17 1c49A1 THR 21 HA 0.00 0.15 0.74 -0.75 4.39 4.52 1c49A1 THR 21 HB -0.02 0.09 0.04 -0.04 4.32 4.40 1c49A1 THR 21 HG23 -0.02 -0.06 -0.06 -0.04 1.22 1.04 1c49A1 GLY 22 H 0.05 0.36 0.07 -0.55 8.43 8.37 1c49A1 GLY 22 HA2 0.04 0.29 0.35 -0.51 4.01 4.17 1c49A1 GLY 22 HA3 0.09 0.14 0.87 -0.51 4.01 4.60 1c49A1 TYR 23 H 0.19 0.04 -0.03 -0.55 8.29 7.94 1c49A1 TYR 23 HA -0.03 0.23 0.86 -0.75 4.56 4.86 1c49A1 TYR 23 HB2 -0.00 -0.02 0.06 -0.04 3.06 3.06 1c49A1 TYR 23 HB3 -0.01 -0.11 -0.08 -0.04 2.98 2.74 1c49A1 TYR 23 HD2 0.00 -0.05 -0.24 -0.04 7.15 6.82 1c49A1 TYR 23 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 1c49A1 PRO 24 HA -0.12 0.24 0.50 -0.51 4.44 4.55 1c49A1 PRO 24 HB2 -0.35 -0.02 0.01 -0.04 2.28 1.87 1c49A1 PRO 24 HB3 -0.15 0.05 0.07 -0.04 2.02 1.94 1c49A1 PRO 24 HG2 -0.22 -0.00 0.04 -0.04 2.03 1.82 1c49A1 PRO 24 HG3 -0.18 0.08 0.07 -0.04 2.03 1.95 1c49A1 PRO 24 HD2 -0.35 0.04 0.23 -0.04 3.68 3.56 1c49A1 PRO 24 HD3 -0.26 0.35 0.27 -0.04 3.65 3.97 1c49A1 ASN 25 H -0.04 0.08 -0.23 -0.55 8.53 7.80 1c49A1 ASN 25 HA -0.24 0.06 0.46 -0.75 4.76 4.28 1c49A1 ASN 25 HB2 0.19 -0.03 0.05 -0.04 2.88 3.04 1c49A1 ASN 25 HB3 0.04 0.00 -0.02 -0.04 2.79 2.77 1c49A1 ASN 25 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 1c49A1 ASN 25 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1c49A1 ALA 26 H -0.18 0.26 0.28 -0.55 8.40 8.22 1c49A1 ALA 26 HA -0.15 0.15 0.90 -0.75 4.34 4.48 1c49A1 ALA 26 HB3 0.06 -0.06 -0.08 -0.04 1.41 1.28 1c49A1 LYS 27 H -0.12 0.31 0.32 -0.55 8.42 8.38 1c49A1 LYS 27 HA -0.06 0.16 1.00 -0.75 4.32 4.66 1c49A1 LYS 27 HB2 -0.35 -0.01 -0.05 -0.04 1.87 1.42 1c49A1 LYS 27 HB3 -0.06 0.03 -0.11 -0.04 1.79 1.61 1c49A1 LYS 27 HG2 -0.10 0.02 -0.06 -0.04 1.46 1.28 1c49A1 LYS 27 HG3 -0.05 -0.05 0.05 -0.04 1.46 1.36 1c49A1 LYS 27 HD2 -0.07 -0.02 0.12 -0.04 1.69 1.68 1c49A1 LYS 27 HD3 -0.34 -0.03 -0.50 -0.04 1.68 0.77 1c49A1 LYS 27 HE2 -0.17 0.00 -0.08 -0.04 2.99 2.70 1c49A1 LYS 27 HE3 -0.10 0.00 -0.06 -0.04 2.99 2.79 1c49A1 CYS 28 H -0.02 0.11 0.06 -0.55 8.50 8.10 1c49A1 CYS 28 HA -0.00 0.50 0.96 -0.75 4.58 5.28 1c49A1 CYS 28 HB2 -0.01 -0.09 -0.20 -0.04 2.97 2.62 1c49A1 CYS 28 HB3 -0.02 -0.11 -0.66 -0.04 2.97 2.14 1c49A1 MET 29 H 0.01 0.55 0.06 -0.55 8.47 8.54 1c49A1 MET 29 HA 0.00 0.16 0.94 -0.75 4.52 4.87 1c49A1 MET 29 HB2 0.02 -0.04 -0.16 -0.04 2.15 1.93 1c49A1 MET 29 HB3 0.03 0.04 0.00 -0.04 2.03 2.05 1c49A1 MET 29 HG2 0.02 0.04 -0.16 -0.04 2.63 2.48 1c49A1 MET 29 HG3 0.01 -0.03 0.08 -0.04 2.56 2.59 1c49A1 MET 29 HE3 0.05 -0.00 -0.07 -0.04 2.10 2.03 1c49A1 ASN 30 H 0.00 0.17 0.14 -0.55 8.53 8.30 1c49A1 ASN 30 HA 0.00 0.03 0.34 -0.75 4.76 4.38 1c49A1 ASN 30 HB2 0.01 0.12 -0.41 -0.04 2.88 2.57 1c49A1 ASN 30 HB3 0.01 0.07 0.26 -0.04 2.79 3.09 1c49A1 ASN 30 HD21 0.01 -0.12 -0.06 -0.04 7.03 6.82 1c49A1 ASN 30 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 1c49A1 ARG 31 H -0.01 0.05 -0.20 -0.55 8.46 7.75 1c49A1 ARG 31 HA -0.02 0.12 0.30 -0.75 4.34 3.99 1c49A1 ARG 31 HB2 -0.01 0.31 0.09 -0.04 1.90 2.26 1c49A1 ARG 31 HB3 -0.02 -0.06 0.26 -0.04 1.80 1.94 1c49A1 ARG 31 HG2 -0.01 0.06 -0.00 -0.04 1.67 1.67 1c49A1 ARG 31 HG3 -0.01 -0.15 -0.43 -0.04 1.67 1.04 1c49A1 ARG 31 HD2 -0.01 0.10 -0.02 -0.04 3.22 3.25 1c49A1 ARG 31 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1c49A1 LYS 32 H -0.00 0.12 -0.85 -0.55 8.42 7.13 1c49A1 LYS 32 HA -0.01 0.20 0.79 -0.75 4.32 4.55 1c49A1 LYS 32 HB2 0.02 -0.04 0.05 -0.04 1.87 1.86 1c49A1 LYS 32 HB3 0.01 0.17 -0.10 -0.04 1.79 1.82 1c49A1 LYS 32 HG2 0.02 0.10 0.05 -0.04 1.46 1.59 1c49A1 LYS 32 HG3 0.02 -0.31 -0.02 -0.04 1.46 1.11 1c49A1 LYS 32 HD2 0.05 -0.13 -0.20 -0.04 1.69 1.36 1c49A1 LYS 32 HD3 0.05 0.09 -0.30 -0.04 1.68 1.47 1c49A1 LYS 32 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.94 1c49A1 LYS 32 HE3 0.03 0.08 -0.03 -0.04 2.99 3.03 1c49A1 CYS 33 H 0.03 0.15 0.14 -0.55 8.50 8.26 1c49A1 CYS 33 HA 0.03 0.45 1.10 -0.75 4.58 5.41 1c49A1 CYS 33 HB2 0.05 -0.04 0.06 -0.04 2.97 2.99 1c49A1 CYS 33 HB3 0.22 0.01 -0.01 -0.04 2.97 3.15 1c49A1 LYS 34 H 0.05 0.36 0.37 -0.55 8.42 8.64 1c49A1 LYS 34 HA 0.11 0.22 0.92 -0.75 4.32 4.82 1c49A1 LYS 34 HB2 0.09 -0.05 0.00 -0.04 1.87 1.87 1c49A1 LYS 34 HB3 0.27 0.02 -0.09 -0.04 1.79 1.95 1c49A1 LYS 34 HG2 0.09 0.14 -0.24 -0.04 1.46 1.40 1c49A1 LYS 34 HG3 0.13 -0.01 -0.11 -0.04 1.46 1.42 1c49A1 LYS 34 HD2 0.13 -0.00 -0.02 -0.04 1.69 1.76 1c49A1 LYS 34 HD3 0.13 -0.09 0.11 -0.04 1.68 1.78 1c49A1 LYS 34 HE2 0.07 0.06 0.06 -0.04 2.99 3.14 1c49A1 LYS 34 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 1c49A1 CYS 35 H 0.13 0.22 0.14 -0.55 8.50 8.45 1c49A1 CYS 35 HA 0.09 0.29 1.07 -0.75 4.58 5.27 1c49A1 CYS 35 HB2 0.05 0.02 0.14 -0.04 2.97 3.14 1c49A1 CYS 35 HB3 0.05 -0.02 0.01 -0.04 2.97 2.98 1c49A1 PHE 36 H 0.21 0.65 0.19 -0.55 8.34 8.84 1c49A1 PHE 36 HA -0.02 0.13 0.63 -0.75 4.62 4.60 1c49A1 PHE 36 HB2 0.04 0.07 0.00 -0.04 3.15 3.22 1c49A1 PHE 36 HB3 0.02 0.01 0.12 -0.04 3.06 3.16 1c49A1 PHE 36 HD2 0.02 -0.05 -0.41 -0.04 7.28 6.80 1c49A1 PHE 36 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 1c49A1 PHE 36 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 1c49A1 GLY 37 H 0.07 0.03 -0.48 -0.55 8.43 7.50 1c49A1 GLY 37 HA2 -0.63 0.25 0.81 -0.51 4.01 3.92 1c49A1 GLY 37 HA3 -0.59 -0.06 0.28 -0.51 4.01 3.12 1c49A1 ARG 38 H -0.10 0.10 -0.47 -0.55 8.46 7.43 1c49A1 ARG 38 HA -0.07 0.08 0.16 -0.75 4.34 3.75 1c49A1 ARG 38 HB2 -0.05 0.02 0.05 -0.04 1.90 1.88 1c49A1 ARG 38 HB3 -0.04 0.05 0.05 -0.04 1.80 1.82 1c49A1 ARG 38 HG2 -0.08 0.01 -0.00 -0.04 1.67 1.56 1c49A1 ARG 38 HG3 -0.11 -0.02 -0.09 -0.04 1.67 1.41 1c49A1 ARG 38 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 1c49A1 ARG 38 HD3 -0.08 0.02 -0.04 -0.04 3.22 3.09