============================================================================= 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 -3.787 3.290 5.682 -99.200 -91.000 HIS 13 0.900 -0.069 2.701 -4.786 -99.200 -91.000 TYR 20 0.840 -12.567 -0.831 -0.367 -99.200 -91.000 PHE 33 1.000 -5.899 -6.612 3.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A15 THR 4 HA 0.00 -0.06 0.17 -0.75 4.39 3.75 1c49A15 THR 4 HB -0.05 -0.08 0.15 -0.04 4.32 4.30 1c49A15 THR 4 HG23 0.02 0.03 0.10 -0.04 1.22 1.33 1c49A15 ILE 5 H -0.24 -0.02 0.08 -0.55 8.25 7.52 1c49A15 ILE 5 HA -0.08 0.09 0.42 -0.75 4.18 3.86 1c49A15 ILE 5 HB -0.13 -0.08 0.09 -0.04 1.89 1.73 1c49A15 ILE 5 HG12 -0.85 0.00 0.05 -0.04 1.49 0.64 1c49A15 ILE 5 HG13 -0.23 -0.06 -0.23 -0.04 1.21 0.65 1c49A15 ILE 5 HG23 -0.23 0.02 0.03 -0.04 0.93 0.71 1c49A15 ILE 5 HD13 -0.22 0.02 -0.05 -0.04 0.88 0.59 1c49A15 SER 6 H -0.06 0.10 0.09 -0.55 8.46 8.05 1c49A15 SER 6 HA -0.03 0.24 0.78 -0.75 4.49 4.73 1c49A15 SER 6 HB2 -0.02 0.01 0.06 -0.04 3.95 3.97 1c49A15 SER 6 HB3 -0.02 0.04 0.09 -0.04 3.93 4.00 1c49A15 CYS 7 H -0.02 0.34 0.04 -0.55 8.50 8.31 1c49A15 CYS 7 HA -0.01 0.20 0.90 -0.75 4.58 4.92 1c49A15 CYS 7 HB2 0.01 -0.14 -0.02 -0.04 2.97 2.77 1c49A15 CYS 7 HB3 -0.03 0.11 -0.30 -0.04 2.97 2.71 1c49A15 THR 8 H -0.00 0.09 0.16 -0.55 8.28 7.98 1c49A15 THR 8 HA 0.00 0.16 0.72 -0.75 4.39 4.52 1c49A15 THR 8 HB -0.00 0.09 -0.04 -0.04 4.32 4.33 1c49A15 THR 8 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 1c49A15 ASN 9 H 0.01 0.08 0.14 -0.55 8.53 8.21 1c49A15 ASN 9 HA -0.01 0.24 0.67 -0.75 4.76 4.91 1c49A15 ASN 9 HB2 -0.01 0.18 -0.21 -0.04 2.88 2.80 1c49A15 ASN 9 HB3 -0.02 -0.15 0.04 -0.04 2.79 2.62 1c49A15 ASN 9 HD21 -0.02 0.18 0.21 -0.04 7.03 7.36 1c49A15 ASN 9 HD22 -0.03 0.05 0.11 -0.04 7.74 7.83 1c49A15 GLU 10 H -0.02 0.30 0.21 -0.55 8.60 8.54 1c49A15 GLU 10 HA 0.08 -0.11 0.46 -0.75 4.29 3.97 1c49A15 GLU 10 HB2 0.08 0.27 0.23 -0.04 2.09 2.63 1c49A15 GLU 10 HB3 0.03 0.01 0.22 -0.04 1.99 2.20 1c49A15 GLU 10 HG2 -0.16 -0.17 0.07 -0.04 2.34 2.04 1c49A15 GLU 10 HG3 -0.20 0.10 0.01 -0.04 2.34 2.20 1c49A15 LYS 11 H -0.09 0.02 -0.38 -0.55 8.42 7.42 1c49A15 LYS 11 HA -0.28 0.17 0.54 -0.75 4.32 3.99 1c49A15 LYS 11 HB2 -0.17 0.05 0.09 -0.04 1.87 1.80 1c49A15 LYS 11 HB3 -0.07 -0.04 0.05 -0.04 1.79 1.69 1c49A15 LYS 11 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 1c49A15 LYS 11 HG3 -0.04 0.00 0.10 -0.04 1.46 1.48 1c49A15 LYS 11 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1c49A15 LYS 11 HD3 -0.10 0.00 0.02 -0.04 1.68 1.57 1c49A15 LYS 11 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1c49A15 LYS 11 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.95 1c49A15 GLN 12 H 0.01 0.18 -0.23 -0.55 8.47 7.89 1c49A15 GLN 12 HA 0.04 0.12 0.41 -0.75 4.36 4.17 1c49A15 GLN 12 HB2 0.02 -0.05 0.18 -0.04 2.15 2.25 1c49A15 GLN 12 HB3 0.01 0.06 0.01 -0.04 2.02 2.05 1c49A15 GLN 12 HG2 -0.00 0.14 0.11 -0.04 2.40 2.62 1c49A15 GLN 12 HG3 0.01 0.07 0.06 -0.04 2.39 2.49 1c49A15 GLN 12 HE21 -0.01 -0.07 -0.08 -0.04 6.97 6.77 1c49A15 GLN 12 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.66 1c49A15 CYS 13 H 0.14 0.21 -0.85 -0.55 8.50 7.45 1c49A15 CYS 13 HA 0.27 0.15 0.74 -0.75 4.58 4.99 1c49A15 CYS 13 HB2 0.22 0.11 -0.44 -0.04 2.97 2.81 1c49A15 CYS 13 HB3 0.23 0.01 -0.17 -0.04 2.97 2.99 1c49A15 TYR 14 H 0.30 0.18 -0.15 -0.55 8.29 8.07 1c49A15 TYR 14 HA 0.06 0.11 0.53 -0.75 4.56 4.50 1c49A15 TYR 14 HB2 0.03 0.05 0.32 -0.04 3.06 3.42 1c49A15 TYR 14 HB3 0.03 -0.04 0.05 -0.04 2.98 2.98 1c49A15 TYR 14 HD2 0.03 -0.00 0.10 -0.04 7.15 7.24 1c49A15 TYR 14 HE2 0.01 0.05 0.10 -0.04 6.85 6.97 1c49A15 PRO 15 HA 0.07 0.13 0.42 -0.51 4.44 4.54 1c49A15 PRO 15 HB2 0.08 0.06 -0.09 -0.04 2.28 2.29 1c49A15 PRO 15 HB3 0.08 0.05 0.03 -0.04 2.02 2.14 1c49A15 PRO 15 HG2 0.11 0.02 0.02 -0.04 2.03 2.13 1c49A15 PRO 15 HG3 0.09 0.06 0.06 -0.04 2.03 2.19 1c49A15 PRO 15 HD2 0.18 -0.04 -0.24 -0.04 3.68 3.55 1c49A15 PRO 15 HD3 0.21 0.17 0.24 -0.04 3.65 4.23 1c49A15 HIS 16 H 0.19 0.20 -0.23 -0.55 8.41 8.03 1c49A15 HIS 16 HA 0.03 0.06 0.30 -0.75 4.63 4.27 1c49A15 HIS 16 HB2 0.03 0.00 0.08 -0.04 3.26 3.34 1c49A15 HIS 16 HB3 0.05 0.11 0.10 -0.04 3.20 3.42 1c49A15 HIS 16 HD2 0.05 -0.03 -0.11 -0.04 6.97 6.83 1c49A15 HIS 16 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 1c49A15 CYS 17 H 0.04 0.29 -0.66 -0.55 8.50 7.61 1c49A15 CYS 17 HA -0.36 0.05 0.42 -0.75 4.58 3.94 1c49A15 CYS 17 HB2 0.01 0.33 0.13 -0.04 2.97 3.41 1c49A15 CYS 17 HB3 -0.01 -0.05 -0.05 -0.04 2.97 2.82 1c49A15 LYS 18 H -0.02 0.49 -0.14 -0.55 8.42 8.20 1c49A15 LYS 18 HA 0.00 -0.37 0.18 -0.75 4.32 3.38 1c49A15 LYS 18 HB2 -0.03 0.03 -0.26 -0.04 1.87 1.56 1c49A15 LYS 18 HB3 -0.01 0.07 -0.01 -0.04 1.79 1.80 1c49A15 LYS 18 HG2 -0.03 0.02 -0.08 -0.04 1.46 1.32 1c49A15 LYS 18 HG3 -0.06 0.19 -0.24 -0.04 1.46 1.30 1c49A15 LYS 18 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.53 1c49A15 LYS 18 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 1c49A15 LYS 18 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.85 1c49A15 LYS 18 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 1c49A15 LYS 19 H -0.06 0.28 -1.09 -0.55 8.42 6.99 1c49A15 LYS 19 HA -0.02 0.05 0.45 -0.75 4.32 4.05 1c49A15 LYS 19 HB2 -0.02 0.14 0.06 -0.04 1.87 2.00 1c49A15 LYS 19 HB3 -0.02 -0.00 -0.04 -0.04 1.79 1.68 1c49A15 LYS 19 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.34 1c49A15 LYS 19 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 1c49A15 LYS 19 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.54 1c49A15 LYS 19 HD3 0.01 0.04 -0.13 -0.04 1.68 1.56 1c49A15 LYS 19 HE2 0.04 -0.11 -0.21 -0.04 2.99 2.67 1c49A15 LYS 19 HE3 0.05 0.04 -0.28 -0.04 2.99 2.76 1c49A15 GLU 20 H -0.15 0.42 0.10 -0.55 8.60 8.42 1c49A15 GLU 20 HA -0.04 0.06 0.53 -0.75 4.29 4.09 1c49A15 GLU 20 HB2 -0.21 0.04 0.18 -0.04 2.09 2.06 1c49A15 GLU 20 HB3 -0.06 -0.05 0.14 -0.04 1.99 1.98 1c49A15 GLU 20 HG2 -0.07 -0.00 0.03 -0.04 2.34 2.26 1c49A15 GLU 20 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.27 1c49A15 THR 21 H -0.03 0.21 -0.74 -0.55 8.28 7.18 1c49A15 THR 21 HA 0.02 0.15 0.70 -0.75 4.39 4.50 1c49A15 THR 21 HB 0.09 -0.01 -0.02 -0.04 4.32 4.34 1c49A15 THR 21 HG23 -0.03 0.04 -0.09 -0.04 1.22 1.10 1c49A15 GLY 22 H 0.04 -0.00 0.09 -0.55 8.43 8.02 1c49A15 GLY 22 HA2 -0.02 0.23 0.45 -0.51 4.01 4.17 1c49A15 GLY 22 HA3 0.01 0.18 0.91 -0.51 4.01 4.60 1c49A15 TYR 23 H 0.20 -0.00 0.00 -0.55 8.29 7.93 1c49A15 TYR 23 HA -0.05 0.29 0.91 -0.75 4.56 4.95 1c49A15 TYR 23 HB2 -0.02 -0.09 0.02 -0.04 3.06 2.93 1c49A15 TYR 23 HB3 -0.02 -0.09 -0.13 -0.04 2.98 2.70 1c49A15 TYR 23 HD2 -0.01 -0.05 -0.18 -0.04 7.15 6.86 1c49A15 TYR 23 HE2 -0.00 0.03 -0.07 -0.04 6.85 6.76 1c49A15 PRO 24 HA -0.19 0.32 0.56 -0.51 4.44 4.62 1c49A15 PRO 24 HB2 -0.29 -0.02 0.09 -0.04 2.28 2.02 1c49A15 PRO 24 HB3 -0.09 0.05 0.08 -0.04 2.02 2.02 1c49A15 PRO 24 HG2 -0.12 0.01 0.02 -0.04 2.03 1.90 1c49A15 PRO 24 HG3 -0.10 0.07 0.07 -0.04 2.03 2.04 1c49A15 PRO 24 HD2 -0.12 0.07 0.22 -0.04 3.68 3.81 1c49A15 PRO 24 HD3 -0.17 0.38 0.27 -0.04 3.65 4.09 1c49A15 ASN 25 H -0.05 0.03 -0.56 -0.55 8.53 7.40 1c49A15 ASN 25 HA -0.38 0.13 0.56 -0.75 4.76 4.32 1c49A15 ASN 25 HB2 0.02 -0.01 0.06 -0.04 2.88 2.92 1c49A15 ASN 25 HB3 0.03 -0.05 0.19 -0.04 2.79 2.92 1c49A15 ASN 25 HD21 -0.06 -0.02 -0.04 -0.04 7.03 6.87 1c49A15 ASN 25 HD22 -0.07 0.00 -0.02 -0.04 7.74 7.62 1c49A15 ALA 26 H -0.47 0.48 0.07 -0.55 8.40 7.94 1c49A15 ALA 26 HA 0.19 0.28 1.04 -0.75 4.34 5.09 1c49A15 ALA 26 HB3 0.12 -0.06 -0.27 -0.04 1.41 1.16 1c49A15 LYS 27 H 0.19 0.45 0.26 -0.55 8.42 8.77 1c49A15 LYS 27 HA 0.16 0.10 0.97 -0.75 4.32 4.80 1c49A15 LYS 27 HB2 0.17 0.04 0.03 -0.04 1.87 2.06 1c49A15 LYS 27 HB3 0.10 0.00 -0.14 -0.04 1.79 1.72 1c49A15 LYS 27 HG2 0.06 -0.00 -0.05 -0.04 1.46 1.43 1c49A15 LYS 27 HG3 0.12 0.03 0.02 -0.04 1.46 1.58 1c49A15 LYS 27 HD2 0.02 0.03 -0.22 -0.04 1.69 1.48 1c49A15 LYS 27 HD3 0.06 -0.01 -0.29 -0.04 1.68 1.39 1c49A15 LYS 27 HE2 0.03 0.00 -0.08 -0.04 2.99 2.90 1c49A15 LYS 27 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1c49A15 CYS 28 H 0.08 0.06 -0.06 -0.55 8.50 8.02 1c49A15 CYS 28 HA 0.06 0.24 0.50 -0.75 4.58 4.63 1c49A15 CYS 28 HB2 0.05 0.14 -0.25 -0.04 2.97 2.87 1c49A15 CYS 28 HB3 0.03 -0.22 -0.48 -0.04 2.97 2.27 1c49A15 MET 29 H 0.05 0.63 0.00 -0.55 8.47 8.60 1c49A15 MET 29 HA 0.03 0.14 0.90 -0.75 4.52 4.83 1c49A15 MET 29 HB2 0.05 0.08 0.04 -0.04 2.15 2.28 1c49A15 MET 29 HB3 0.03 0.05 -0.01 -0.04 2.03 2.05 1c49A15 MET 29 HG2 0.04 0.04 -0.14 -0.04 2.63 2.53 1c49A15 MET 29 HG3 0.05 -0.00 -0.14 -0.04 2.56 2.43 1c49A15 MET 29 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.05 1c49A15 ASN 30 H 0.02 0.18 0.05 -0.55 8.53 8.22 1c49A15 ASN 30 HA 0.01 0.03 0.32 -0.75 4.76 4.36 1c49A15 ASN 30 HB2 0.01 -0.07 -0.37 -0.04 2.88 2.41 1c49A15 ASN 30 HB3 0.01 0.13 0.28 -0.04 2.79 3.16 1c49A15 ASN 30 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1c49A15 ASN 30 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1c49A15 ARG 31 H 0.01 0.04 -0.23 -0.55 8.46 7.73 1c49A15 ARG 31 HA -0.00 -0.02 0.29 -0.75 4.34 3.85 1c49A15 ARG 31 HB2 -0.00 0.30 -0.05 -0.04 1.90 2.11 1c49A15 ARG 31 HB3 -0.01 0.09 0.23 -0.04 1.80 2.07 1c49A15 ARG 31 HG2 -0.01 0.07 0.05 -0.04 1.67 1.75 1c49A15 ARG 31 HG3 -0.00 -0.12 -0.23 -0.04 1.67 1.27 1c49A15 ARG 31 HD2 -0.00 0.06 -0.04 -0.04 3.22 3.19 1c49A15 ARG 31 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1c49A15 LYS 32 H 0.02 0.00 -0.96 -0.55 8.42 6.92 1c49A15 LYS 32 HA 0.01 0.32 0.85 -0.75 4.32 4.75 1c49A15 LYS 32 HB2 0.03 0.20 0.20 -0.04 1.87 2.26 1c49A15 LYS 32 HB3 0.02 -0.07 -0.01 -0.04 1.79 1.69 1c49A15 LYS 32 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1c49A15 LYS 32 HG3 0.01 0.20 -0.26 -0.04 1.46 1.37 1c49A15 LYS 32 HD2 0.01 0.02 0.04 -0.04 1.69 1.73 1c49A15 LYS 32 HD3 0.01 -0.09 0.00 -0.04 1.68 1.56 1c49A15 LYS 32 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1c49A15 LYS 32 HE3 0.01 0.07 0.00 -0.04 2.99 3.03 1c49A15 CYS 33 H 0.02 0.29 -0.06 -0.55 8.50 8.20 1c49A15 CYS 33 HA 0.10 0.10 0.44 -0.75 4.58 4.46 1c49A15 CYS 33 HB2 0.02 -0.02 0.12 -0.04 2.97 3.06 1c49A15 CYS 33 HB3 0.30 0.01 -0.07 -0.04 2.97 3.18 1c49A15 LYS 34 H 0.11 0.53 0.37 -0.55 8.42 8.87 1c49A15 LYS 34 HA 0.04 0.13 0.70 -0.75 4.32 4.44 1c49A15 LYS 34 HB2 0.08 0.09 0.14 -0.04 1.87 2.13 1c49A15 LYS 34 HB3 0.12 -0.07 0.02 -0.04 1.79 1.81 1c49A15 LYS 34 HG2 -0.11 0.02 -0.04 -0.04 1.46 1.28 1c49A15 LYS 34 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 1c49A15 LYS 34 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 1c49A15 LYS 34 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.62 1c49A15 LYS 34 HE2 -0.12 0.01 -0.03 -0.04 2.99 2.81 1c49A15 LYS 34 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1c49A15 CYS 35 H -0.00 0.21 0.15 -0.55 8.50 8.31 1c49A15 CYS 35 HA 0.10 0.18 0.82 -0.75 4.58 4.93 1c49A15 CYS 35 HB2 -0.04 0.03 0.05 -0.04 2.97 2.97 1c49A15 CYS 35 HB3 0.00 -0.02 -0.02 -0.04 2.97 2.90 1c49A15 PHE 36 H 0.23 0.52 0.13 -0.55 8.34 8.67 1c49A15 PHE 36 HA -0.08 0.12 0.62 -0.75 4.62 4.53 1c49A15 PHE 36 HB2 -0.03 0.34 0.23 -0.04 3.15 3.64 1c49A15 PHE 36 HB3 -0.07 -0.05 0.20 -0.04 3.06 3.11 1c49A15 PHE 36 HD2 -0.02 0.05 -0.03 -0.04 7.28 7.23 1c49A15 PHE 36 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.27 1c49A15 PHE 36 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1c49A15 GLY 37 H -0.06 0.06 -0.73 -0.55 8.43 7.15 1c49A15 GLY 37 HA2 -1.34 0.16 0.52 -0.51 4.01 2.83 1c49A15 GLY 37 HA3 -0.23 -0.06 0.25 -0.51 4.01 3.45 1c49A15 ARG 38 H -0.27 0.32 -0.81 -0.55 8.46 7.14 1c49A15 ARG 38 HA -0.17 0.14 0.30 -0.75 4.34 3.86 1c49A15 ARG 38 HB2 -0.15 -0.02 -0.34 -0.04 1.90 1.35 1c49A15 ARG 38 HB3 -0.12 -0.02 -0.00 -0.04 1.80 1.61 1c49A15 ARG 38 HG2 -0.07 -0.06 0.03 -0.04 1.67 1.53 1c49A15 ARG 38 HG3 -0.10 0.24 0.23 -0.04 1.67 2.00 1c49A15 ARG 38 HD2 -0.05 0.00 -0.01 -0.04 3.22 3.12 1c49A15 ARG 38 HD3 -0.08 0.01 -0.17 -0.04 3.22 2.95