============================================================================= 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 -3.252 3.953 5.567 -99.200 -91.000 HIS 13 0.900 -0.283 2.367 -4.785 -99.200 -91.000 TYR 20 0.840 -12.284 -0.973 -0.994 -99.200 -91.000 PHE 33 1.000 -5.730 -6.913 3.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A7 THR 4 HA -0.01 -0.05 0.13 -0.75 4.39 3.71 1c49A7 THR 4 HB -0.04 -0.11 0.10 -0.04 4.32 4.22 1c49A7 THR 4 HG23 0.02 0.01 0.10 -0.04 1.22 1.30 1c49A7 ILE 5 H -0.12 0.05 0.06 -0.55 8.25 7.69 1c49A7 ILE 5 HA -0.07 0.02 0.37 -0.75 4.18 3.76 1c49A7 ILE 5 HB -0.17 0.01 -0.17 -0.04 1.89 1.52 1c49A7 ILE 5 HG12 -0.54 0.05 0.10 -0.04 1.49 1.06 1c49A7 ILE 5 HG13 -0.26 -0.09 0.03 -0.04 1.21 0.85 1c49A7 ILE 5 HG23 -0.15 0.01 0.02 -0.04 0.93 0.77 1c49A7 ILE 5 HD13 -0.88 0.00 -0.10 -0.04 0.88 -0.14 1c49A7 SER 6 H -0.04 0.10 0.14 -0.55 8.46 8.11 1c49A7 SER 6 HA -0.03 0.09 0.61 -0.75 4.49 4.40 1c49A7 SER 6 HB2 -0.02 -0.05 0.21 -0.04 3.95 4.04 1c49A7 SER 6 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.95 1c49A7 CYS 7 H -0.03 0.24 0.21 -0.55 8.50 8.38 1c49A7 CYS 7 HA -0.02 0.15 0.93 -0.75 4.58 4.89 1c49A7 CYS 7 HB2 -0.01 -0.06 0.03 -0.04 2.97 2.90 1c49A7 CYS 7 HB3 -0.04 0.06 -0.24 -0.04 2.97 2.71 1c49A7 THR 8 H -0.01 0.13 0.16 -0.55 8.28 8.01 1c49A7 THR 8 HA -0.01 0.24 0.81 -0.75 4.39 4.68 1c49A7 THR 8 HB -0.01 0.04 -0.02 -0.04 4.32 4.29 1c49A7 THR 8 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 1c49A7 ASN 9 H -0.01 0.07 0.04 -0.55 8.53 8.08 1c49A7 ASN 9 HA -0.01 0.25 0.67 -0.75 4.76 4.91 1c49A7 ASN 9 HB2 -0.03 -0.02 -0.07 -0.04 2.88 2.72 1c49A7 ASN 9 HB3 -0.06 -0.16 0.04 -0.04 2.79 2.58 1c49A7 ASN 9 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.89 1c49A7 ASN 9 HD22 -0.02 0.06 0.00 -0.04 7.74 7.74 1c49A7 GLU 10 H -0.03 0.25 0.18 -0.55 8.60 8.45 1c49A7 GLU 10 HA 0.08 0.07 0.39 -0.75 4.29 4.08 1c49A7 GLU 10 HB2 0.23 0.25 0.13 -0.04 2.09 2.65 1c49A7 GLU 10 HB3 0.06 0.02 0.22 -0.04 1.99 2.24 1c49A7 GLU 10 HG2 -0.13 -0.09 0.18 -0.04 2.34 2.26 1c49A7 GLU 10 HG3 -0.50 0.06 -0.09 -0.04 2.34 1.77 1c49A7 LYS 11 H -0.21 0.09 -0.11 -0.55 8.42 7.64 1c49A7 LYS 11 HA -0.65 0.10 0.35 -0.75 4.32 3.36 1c49A7 LYS 11 HB2 -0.29 0.04 0.10 -0.04 1.87 1.67 1c49A7 LYS 11 HB3 -0.13 -0.04 0.02 -0.04 1.79 1.59 1c49A7 LYS 11 HG2 -0.05 0.02 -0.16 -0.04 1.46 1.22 1c49A7 LYS 11 HG3 -0.06 0.00 0.09 -0.04 1.46 1.45 1c49A7 LYS 11 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.56 1c49A7 LYS 11 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 1c49A7 LYS 11 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 1c49A7 LYS 11 HE3 -0.25 -0.03 0.04 -0.04 2.99 2.71 1c49A7 GLN 12 H -0.02 0.13 -0.76 -0.55 8.47 7.28 1c49A7 GLN 12 HA 0.03 0.09 0.43 -0.75 4.36 4.15 1c49A7 GLN 12 HB2 0.00 0.19 0.18 -0.04 2.15 2.48 1c49A7 GLN 12 HB3 -0.00 0.06 -0.05 -0.04 2.02 1.98 1c49A7 GLN 12 HG2 -0.01 0.04 0.13 -0.04 2.40 2.52 1c49A7 GLN 12 HG3 -0.00 0.08 0.06 -0.04 2.39 2.49 1c49A7 GLN 12 HE21 -0.02 0.05 -0.22 -0.04 6.97 6.74 1c49A7 GLN 12 HE22 -0.03 0.01 -0.08 -0.04 7.69 7.55 1c49A7 CYS 13 H 0.11 0.30 -0.14 -0.55 8.50 8.22 1c49A7 CYS 13 HA 0.14 0.07 0.52 -0.75 4.58 4.56 1c49A7 CYS 13 HB2 0.18 0.05 -0.18 -0.04 2.97 2.98 1c49A7 CYS 13 HB3 0.16 -0.02 -0.03 -0.04 2.97 3.04 1c49A7 TYR 14 H 0.30 0.21 -0.78 -0.55 8.29 7.47 1c49A7 TYR 14 HA 0.07 0.19 0.48 -0.75 4.56 4.55 1c49A7 TYR 14 HB2 0.04 0.24 0.22 -0.04 3.06 3.52 1c49A7 TYR 14 HB3 0.04 -0.05 -0.02 -0.04 2.98 2.91 1c49A7 TYR 14 HD2 0.04 0.07 -0.10 -0.04 7.15 7.12 1c49A7 TYR 14 HE2 0.04 0.04 -0.00 -0.04 6.85 6.88 1c49A7 PRO 15 HA 0.08 0.09 0.45 -0.51 4.44 4.55 1c49A7 PRO 15 HB2 0.08 0.05 -0.05 -0.04 2.28 2.31 1c49A7 PRO 15 HB3 0.08 0.02 0.07 -0.04 2.02 2.15 1c49A7 PRO 15 HG2 0.11 0.08 0.12 -0.04 2.03 2.29 1c49A7 PRO 15 HG3 0.09 0.03 0.10 -0.04 2.03 2.21 1c49A7 PRO 15 HD2 0.18 0.15 -0.29 -0.04 3.68 3.67 1c49A7 PRO 15 HD3 0.21 0.25 0.21 -0.04 3.65 4.28 1c49A7 HIS 16 H 0.20 0.30 -0.16 -0.55 8.41 8.21 1c49A7 HIS 16 HA 0.03 0.08 0.38 -0.75 4.63 4.36 1c49A7 HIS 16 HB2 0.03 0.00 0.07 -0.04 3.26 3.32 1c49A7 HIS 16 HB3 0.04 0.09 0.11 -0.04 3.20 3.41 1c49A7 HIS 16 HD2 0.02 0.00 0.02 -0.04 6.97 6.96 1c49A7 HIS 16 HE1 0.02 0.08 -0.04 -0.04 7.75 7.76 1c49A7 CYS 17 H 0.13 0.21 -0.76 -0.55 8.50 7.53 1c49A7 CYS 17 HA -0.10 0.05 0.55 -0.75 4.58 4.32 1c49A7 CYS 17 HB2 0.07 0.31 0.23 -0.04 2.97 3.53 1c49A7 CYS 17 HB3 0.04 0.19 0.02 -0.04 2.97 3.19 1c49A7 LYS 18 H -0.00 0.48 -0.01 -0.55 8.42 8.34 1c49A7 LYS 18 HA -0.05 -0.30 0.25 -0.75 4.32 3.47 1c49A7 LYS 18 HB2 -0.03 0.01 -0.16 -0.04 1.87 1.65 1c49A7 LYS 18 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 1c49A7 LYS 18 HG2 -0.03 0.01 -0.14 -0.04 1.46 1.26 1c49A7 LYS 18 HG3 -0.07 -0.01 -0.11 -0.04 1.46 1.23 1c49A7 LYS 18 HD2 -0.09 0.18 -0.39 -0.04 1.69 1.34 1c49A7 LYS 18 HD3 -0.04 -0.06 -0.25 -0.04 1.68 1.29 1c49A7 LYS 18 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.84 1c49A7 LYS 18 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.85 1c49A7 LYS 19 H -0.04 0.35 -0.59 -0.55 8.42 7.59 1c49A7 LYS 19 HA -0.05 0.07 0.41 -0.75 4.32 3.99 1c49A7 LYS 19 HB2 -0.02 0.13 0.05 -0.04 1.87 2.00 1c49A7 LYS 19 HB3 -0.06 0.03 -0.07 -0.04 1.79 1.64 1c49A7 LYS 19 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 1c49A7 LYS 19 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1c49A7 LYS 19 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 1c49A7 LYS 19 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 1c49A7 LYS 19 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1c49A7 LYS 19 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1c49A7 GLU 20 H -0.16 0.22 -0.37 -0.55 8.60 7.75 1c49A7 GLU 20 HA -0.12 0.00 0.46 -0.75 4.29 3.88 1c49A7 GLU 20 HB2 -0.44 0.30 0.30 -0.04 2.09 2.22 1c49A7 GLU 20 HB3 -0.14 -0.06 0.16 -0.04 1.99 1.91 1c49A7 GLU 20 HG2 -0.11 -0.02 0.12 -0.04 2.34 2.29 1c49A7 GLU 20 HG3 -0.17 -0.05 0.06 -0.04 2.34 2.14 1c49A7 THR 21 H -0.07 0.26 -0.10 -0.55 8.28 7.82 1c49A7 THR 21 HA -0.05 0.18 0.78 -0.75 4.39 4.55 1c49A7 THR 21 HB 0.01 0.04 -0.14 -0.04 4.32 4.19 1c49A7 THR 21 HG23 0.11 -0.00 -0.04 -0.04 1.22 1.24 1c49A7 GLY 22 H -0.08 -0.08 0.18 -0.55 8.43 7.91 1c49A7 GLY 22 HA2 -0.14 0.21 0.41 -0.51 4.01 3.98 1c49A7 GLY 22 HA3 -0.28 0.17 0.94 -0.51 4.01 4.33 1c49A7 TYR 23 H -0.02 0.04 0.03 -0.55 8.29 7.79 1c49A7 TYR 23 HA -0.04 0.26 0.98 -0.75 4.56 5.01 1c49A7 TYR 23 HB2 -0.01 0.01 -0.00 -0.04 3.06 3.01 1c49A7 TYR 23 HB3 -0.01 -0.11 0.00 -0.04 2.98 2.82 1c49A7 TYR 23 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 1c49A7 TYR 23 HE2 -0.00 0.05 -0.06 -0.04 6.85 6.80 1c49A7 PRO 24 HA -0.15 0.21 0.55 -0.51 4.44 4.54 1c49A7 PRO 24 HB2 -0.24 0.00 -0.01 -0.04 2.28 1.99 1c49A7 PRO 24 HB3 -0.08 0.06 0.08 -0.04 2.02 2.03 1c49A7 PRO 24 HG2 -0.03 -0.01 0.12 -0.04 2.03 2.07 1c49A7 PRO 24 HG3 -0.01 0.09 0.08 -0.04 2.03 2.16 1c49A7 PRO 24 HD2 0.18 0.04 0.27 -0.04 3.68 4.13 1c49A7 PRO 24 HD3 0.05 0.31 0.20 -0.04 3.65 4.17 1c49A7 ASN 25 H -0.04 0.09 0.02 -0.55 8.53 8.04 1c49A7 ASN 25 HA -0.19 0.03 0.40 -0.75 4.76 4.25 1c49A7 ASN 25 HB2 -0.02 -0.11 0.18 -0.04 2.88 2.89 1c49A7 ASN 25 HB3 -0.02 0.02 0.02 -0.04 2.79 2.77 1c49A7 ASN 25 HD21 -0.10 -0.05 0.05 -0.04 7.03 6.89 1c49A7 ASN 25 HD22 -0.07 0.05 0.03 -0.04 7.74 7.71 1c49A7 ALA 26 H -0.03 0.18 0.29 -0.55 8.40 8.29 1c49A7 ALA 26 HA 0.16 0.13 0.80 -0.75 4.34 4.68 1c49A7 ALA 26 HB3 0.13 -0.00 -0.23 -0.04 1.41 1.26 1c49A7 LYS 27 H 0.14 0.62 0.28 -0.55 8.42 8.90 1c49A7 LYS 27 HA 0.16 0.10 0.99 -0.75 4.32 4.81 1c49A7 LYS 27 HB2 0.16 0.05 0.09 -0.04 1.87 2.13 1c49A7 LYS 27 HB3 0.10 0.04 -0.08 -0.04 1.79 1.81 1c49A7 LYS 27 HG2 0.26 0.01 -0.06 -0.04 1.46 1.64 1c49A7 LYS 27 HG3 0.13 -0.01 0.03 -0.04 1.46 1.58 1c49A7 LYS 27 HD2 0.19 0.28 -0.32 -0.04 1.69 1.80 1c49A7 LYS 27 HD3 0.36 -0.07 -0.44 -0.04 1.68 1.48 1c49A7 LYS 27 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.84 1c49A7 LYS 27 HE3 0.08 0.01 -0.04 -0.04 2.99 3.00 1c49A7 CYS 28 H 0.08 0.09 0.11 -0.55 8.50 8.24 1c49A7 CYS 28 HA 0.04 0.26 0.88 -0.75 4.58 5.00 1c49A7 CYS 28 HB2 0.05 0.03 -0.26 -0.04 2.97 2.74 1c49A7 CYS 28 HB3 0.03 -0.18 -0.44 -0.04 2.97 2.34 1c49A7 MET 29 H 0.01 0.42 0.17 -0.55 8.47 8.52 1c49A7 MET 29 HA 0.01 0.17 0.78 -0.75 4.52 4.72 1c49A7 MET 29 HB2 0.01 0.13 -0.05 -0.04 2.15 2.20 1c49A7 MET 29 HB3 0.01 -0.05 0.07 -0.04 2.03 2.01 1c49A7 MET 29 HG2 0.03 0.10 -0.20 -0.04 2.63 2.51 1c49A7 MET 29 HG3 0.02 0.01 -0.10 -0.04 2.56 2.44 1c49A7 MET 29 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 1c49A7 ASN 30 H 0.00 0.12 0.07 -0.55 8.53 8.19 1c49A7 ASN 30 HA -0.00 0.01 0.38 -0.75 4.76 4.39 1c49A7 ASN 30 HB2 0.00 -0.04 0.17 -0.04 2.88 2.97 1c49A7 ASN 30 HB3 -0.00 0.07 0.14 -0.04 2.79 2.96 1c49A7 ASN 30 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 1c49A7 ASN 30 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.71 1c49A7 ARG 31 H -0.01 0.20 0.40 -0.55 8.46 8.49 1c49A7 ARG 31 HA -0.02 -0.20 0.47 -0.75 4.34 3.84 1c49A7 ARG 31 HB2 -0.01 0.14 0.01 -0.04 1.90 2.00 1c49A7 ARG 31 HB3 -0.02 0.08 0.10 -0.04 1.80 1.93 1c49A7 ARG 31 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.59 1c49A7 ARG 31 HG3 -0.01 -0.01 -0.16 -0.04 1.67 1.45 1c49A7 ARG 31 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1c49A7 ARG 31 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1c49A7 LYS 32 H -0.01 0.23 -0.28 -0.55 8.42 7.80 1c49A7 LYS 32 HA -0.02 0.21 0.65 -0.75 4.32 4.41 1c49A7 LYS 32 HB2 -0.00 -0.17 -0.33 -0.04 1.87 1.33 1c49A7 LYS 32 HB3 -0.01 -0.06 -0.12 -0.04 1.79 1.57 1c49A7 LYS 32 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 1c49A7 LYS 32 HG3 -0.01 0.38 -0.31 -0.04 1.46 1.49 1c49A7 LYS 32 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.61 1c49A7 LYS 32 HD3 -0.00 -0.14 -0.11 -0.04 1.68 1.39 1c49A7 LYS 32 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 1c49A7 LYS 32 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 1c49A7 CYS 33 H -0.03 0.22 0.04 -0.55 8.50 8.18 1c49A7 CYS 33 HA 0.02 0.24 0.95 -0.75 4.58 5.04 1c49A7 CYS 33 HB2 -0.17 -0.03 0.14 -0.04 2.97 2.88 1c49A7 CYS 33 HB3 0.03 0.01 -0.04 -0.04 2.97 2.93 1c49A7 LYS 34 H 0.04 0.49 0.25 -0.55 8.42 8.64 1c49A7 LYS 34 HA 0.01 0.19 0.97 -0.75 4.32 4.73 1c49A7 LYS 34 HB2 -0.06 -0.05 0.07 -0.04 1.87 1.79 1c49A7 LYS 34 HB3 -0.13 0.08 -0.05 -0.04 1.79 1.64 1c49A7 LYS 34 HG2 -0.02 0.10 -0.17 -0.04 1.46 1.32 1c49A7 LYS 34 HG3 -0.02 -0.03 -0.37 -0.04 1.46 1.00 1c49A7 LYS 34 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.50 1c49A7 LYS 34 HD3 -0.10 -0.02 -0.08 -0.04 1.68 1.44 1c49A7 LYS 34 HE2 -0.08 -0.00 -0.04 -0.04 2.99 2.83 1c49A7 LYS 34 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.91 1c49A7 CYS 35 H 0.00 0.18 0.13 -0.55 8.50 8.26 1c49A7 CYS 35 HA 0.07 0.15 0.82 -0.75 4.58 4.87 1c49A7 CYS 35 HB2 0.04 0.03 -0.03 -0.04 2.97 2.97 1c49A7 CYS 35 HB3 0.09 0.03 0.01 -0.04 2.97 3.06 1c49A7 PHE 36 H 0.17 0.43 0.16 -0.55 8.34 8.55 1c49A7 PHE 36 HA -0.06 0.16 0.55 -0.75 4.62 4.53 1c49A7 PHE 36 HB2 -0.08 0.01 0.08 -0.04 3.15 3.12 1c49A7 PHE 36 HB3 -0.13 -0.07 -0.06 -0.04 3.06 2.75 1c49A7 PHE 36 HD2 -0.04 -0.00 -0.14 -0.04 7.28 7.06 1c49A7 PHE 36 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 1c49A7 PHE 36 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.20 1c49A7 GLY 37 H -0.11 0.06 0.06 -0.55 8.43 7.90 1c49A7 GLY 37 HA2 -2.06 -0.01 0.27 -0.51 4.01 1.70 1c49A7 GLY 37 HA3 -0.46 0.14 0.33 -0.51 4.01 3.51 1c49A7 ARG 38 H -0.30 -0.01 -0.13 -0.55 8.46 7.47 1c49A7 ARG 38 HA -0.08 0.20 0.22 -0.75 4.34 3.93 1c49A7 ARG 38 HB2 -0.06 -0.02 -0.03 -0.04 1.90 1.76 1c49A7 ARG 38 HB3 -0.11 -0.02 0.04 -0.04 1.80 1.67 1c49A7 ARG 38 HG2 -0.05 -0.02 0.00 -0.04 1.67 1.56 1c49A7 ARG 38 HG3 -0.04 0.04 0.03 -0.04 1.67 1.65 1c49A7 ARG 38 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1c49A7 ARG 38 HD3 0.04 0.01 -0.06 -0.04 3.22 3.17