============================================================================= 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 -3.730 4.229 5.770 -99.200 -91.000 HIS 13 0.900 -0.102 2.653 -4.191 -99.200 -91.000 TYR 20 0.840 -13.173 -0.536 -0.598 -99.200 -91.000 PHE 33 1.000 -7.497 -5.288 3.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A12 THR 4 HA -0.01 -0.07 0.18 -0.75 4.39 3.74 1c49A12 THR 4 HB 0.00 -0.15 0.25 -0.04 4.32 4.38 1c49A12 THR 4 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 1c49A12 ILE 5 H -0.05 -0.02 0.11 -0.55 8.25 7.73 1c49A12 ILE 5 HA -0.11 0.03 0.36 -0.75 4.18 3.71 1c49A12 ILE 5 HB -0.16 -0.11 -0.09 -0.04 1.89 1.49 1c49A12 ILE 5 HG12 -0.11 -0.02 0.10 -0.04 1.49 1.42 1c49A12 ILE 5 HG13 -1.10 -0.02 -0.01 -0.04 1.21 0.05 1c49A12 ILE 5 HG23 -0.31 0.00 0.02 -0.04 0.93 0.60 1c49A12 ILE 5 HD13 -0.18 0.01 -0.01 -0.04 0.88 0.66 1c49A12 SER 6 H -0.08 0.07 0.08 -0.55 8.46 7.98 1c49A12 SER 6 HA -0.03 0.33 0.81 -0.75 4.49 4.85 1c49A12 SER 6 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.96 1c49A12 SER 6 HB3 -0.02 -0.05 0.24 -0.04 3.93 4.06 1c49A12 CYS 7 H -0.04 0.17 -0.57 -0.55 8.50 7.51 1c49A12 CYS 7 HA -0.01 0.16 0.67 -0.75 4.58 4.64 1c49A12 CYS 7 HB2 0.01 -0.16 0.02 -0.04 2.97 2.80 1c49A12 CYS 7 HB3 -0.03 0.08 -0.09 -0.04 2.97 2.88 1c49A12 THR 8 H 0.01 0.06 0.15 -0.55 8.28 7.95 1c49A12 THR 8 HA 0.01 0.11 0.68 -0.75 4.39 4.42 1c49A12 THR 8 HB 0.00 0.12 -0.15 -0.04 4.32 4.25 1c49A12 THR 8 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1c49A12 ASN 9 H 0.02 0.05 0.10 -0.55 8.53 8.16 1c49A12 ASN 9 HA 0.03 0.23 0.74 -0.75 4.76 5.01 1c49A12 ASN 9 HB2 0.03 0.06 -0.20 -0.04 2.88 2.73 1c49A12 ASN 9 HB3 0.04 -0.20 0.06 -0.04 2.79 2.65 1c49A12 ASN 9 HD21 0.04 -0.06 0.04 -0.04 7.03 7.01 1c49A12 ASN 9 HD22 0.03 0.08 0.06 -0.04 7.74 7.87 1c49A12 GLU 10 H 0.04 0.28 0.17 -0.55 8.60 8.54 1c49A12 GLU 10 HA -0.00 0.00 0.31 -0.75 4.29 3.85 1c49A12 GLU 10 HB2 0.03 0.02 0.19 -0.04 2.09 2.28 1c49A12 GLU 10 HB3 0.08 0.05 0.02 -0.04 1.99 2.10 1c49A12 GLU 10 HG2 -0.15 -0.06 0.06 -0.04 2.34 2.15 1c49A12 GLU 10 HG3 -0.05 -0.03 0.25 -0.04 2.34 2.48 1c49A12 LYS 11 H 0.09 -0.01 -0.67 -0.55 8.42 7.27 1c49A12 LYS 11 HA 0.31 0.14 0.46 -0.75 4.32 4.47 1c49A12 LYS 11 HB2 0.08 0.01 0.08 -0.04 1.87 1.99 1c49A12 LYS 11 HB3 0.07 -0.02 0.04 -0.04 1.79 1.85 1c49A12 LYS 11 HG2 0.06 0.02 -0.08 -0.04 1.46 1.42 1c49A12 LYS 11 HG3 0.08 0.02 0.08 -0.04 1.46 1.60 1c49A12 LYS 11 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1c49A12 LYS 11 HD3 0.03 0.02 -0.00 -0.04 1.68 1.68 1c49A12 LYS 11 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1c49A12 LYS 11 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 1c49A12 GLN 12 H 0.07 0.21 -0.06 -0.55 8.47 8.15 1c49A12 GLN 12 HA 0.08 0.13 0.48 -0.75 4.36 4.29 1c49A12 GLN 12 HB2 0.03 -0.06 0.11 -0.04 2.15 2.19 1c49A12 GLN 12 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 1c49A12 GLN 12 HG2 0.02 0.08 0.05 -0.04 2.40 2.50 1c49A12 GLN 12 HG3 0.04 -0.01 -0.02 -0.04 2.39 2.36 1c49A12 GLN 12 HE21 0.02 0.07 0.01 -0.04 6.97 7.03 1c49A12 GLN 12 HE22 0.02 0.02 0.01 -0.04 7.69 7.69 1c49A12 CYS 13 H 0.09 0.27 -1.04 -0.55 8.50 7.27 1c49A12 CYS 13 HA 0.25 0.13 0.77 -0.75 4.58 4.98 1c49A12 CYS 13 HB2 0.05 -0.05 -0.27 -0.04 2.97 2.66 1c49A12 CYS 13 HB3 -0.05 0.11 -0.26 -0.04 2.97 2.74 1c49A12 TYR 14 H 0.19 0.33 -0.10 -0.55 8.29 8.16 1c49A12 TYR 14 HA 0.03 0.31 0.64 -0.75 4.56 4.78 1c49A12 TYR 14 HB2 0.03 0.16 0.29 -0.04 3.06 3.49 1c49A12 TYR 14 HB3 0.02 -0.04 0.03 -0.04 2.98 2.94 1c49A12 TYR 14 HD2 0.01 -0.03 0.08 -0.04 7.15 7.18 1c49A12 TYR 14 HE2 -0.01 -0.08 -0.09 -0.04 6.85 6.62 1c49A12 PRO 15 HA 0.09 0.13 0.43 -0.51 4.44 4.58 1c49A12 PRO 15 HB2 0.07 0.06 -0.06 -0.04 2.28 2.31 1c49A12 PRO 15 HB3 0.07 0.05 0.07 -0.04 2.02 2.16 1c49A12 PRO 15 HG2 0.10 0.06 -0.01 -0.04 2.03 2.14 1c49A12 PRO 15 HG3 0.08 0.07 0.06 -0.04 2.03 2.20 1c49A12 PRO 15 HD2 0.17 -0.05 -0.07 -0.04 3.68 3.68 1c49A12 PRO 15 HD3 0.22 0.21 0.23 -0.04 3.65 4.27 1c49A12 HIS 16 H 0.16 0.12 -0.44 -0.55 8.41 7.71 1c49A12 HIS 16 HA 0.02 0.14 0.50 -0.75 4.63 4.54 1c49A12 HIS 16 HB2 0.02 0.02 0.04 -0.04 3.26 3.30 1c49A12 HIS 16 HB3 0.02 0.11 0.08 -0.04 3.20 3.37 1c49A12 HIS 16 HD2 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1c49A12 HIS 16 HE1 -0.00 0.04 -0.08 -0.04 7.75 7.66 1c49A12 CYS 17 H -0.16 0.30 -0.30 -0.55 8.50 7.78 1c49A12 CYS 17 HA -0.53 0.04 0.42 -0.75 4.58 3.76 1c49A12 CYS 17 HB2 -0.14 0.46 0.11 -0.04 2.97 3.35 1c49A12 CYS 17 HB3 -0.10 0.04 -0.12 -0.04 2.97 2.75 1c49A12 LYS 18 H -0.04 0.20 -0.54 -0.55 8.42 7.48 1c49A12 LYS 18 HA 0.01 0.19 -0.20 -0.75 4.32 3.57 1c49A12 LYS 18 HB2 0.07 0.13 0.07 -0.04 1.87 2.11 1c49A12 LYS 18 HB3 0.03 0.01 0.01 -0.04 1.79 1.81 1c49A12 LYS 18 HG2 0.02 0.02 -0.38 -0.04 1.46 1.08 1c49A12 LYS 18 HG3 0.06 0.01 -0.20 -0.04 1.46 1.29 1c49A12 LYS 18 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.63 1c49A12 LYS 18 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 1c49A12 LYS 18 HE2 0.08 -0.04 -0.00 -0.04 2.99 2.98 1c49A12 LYS 18 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 1c49A12 LYS 19 H -0.03 0.26 -0.41 -0.55 8.42 7.68 1c49A12 LYS 19 HA -0.03 0.12 0.41 -0.75 4.32 4.07 1c49A12 LYS 19 HB2 0.00 0.08 0.08 -0.04 1.87 1.99 1c49A12 LYS 19 HB3 -0.01 0.02 -0.11 -0.04 1.79 1.65 1c49A12 LYS 19 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1c49A12 LYS 19 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.40 1c49A12 LYS 19 HD2 0.02 0.06 0.00 -0.04 1.69 1.73 1c49A12 LYS 19 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1c49A12 LYS 19 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 1c49A12 LYS 19 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1c49A12 GLU 20 H -0.12 0.26 -0.31 -0.55 8.60 7.88 1c49A12 GLU 20 HA -0.05 -0.00 0.32 -0.75 4.29 3.80 1c49A12 GLU 20 HB2 -0.20 0.02 0.09 -0.04 2.09 1.97 1c49A12 GLU 20 HB3 -0.19 0.04 0.10 -0.04 1.99 1.90 1c49A12 GLU 20 HG2 -0.07 -0.09 -0.03 -0.04 2.34 2.11 1c49A12 GLU 20 HG3 -0.06 0.05 -0.05 -0.04 2.34 2.24 1c49A12 THR 21 H -0.10 0.19 -0.83 -0.55 8.28 6.99 1c49A12 THR 21 HA -0.11 0.16 0.76 -0.75 4.39 4.45 1c49A12 THR 21 HB -0.11 0.08 -0.06 -0.04 4.32 4.20 1c49A12 THR 21 HG23 -0.10 0.01 0.02 -0.04 1.22 1.11 1c49A12 GLY 22 H -0.16 0.12 0.15 -0.55 8.43 8.00 1c49A12 GLY 22 HA2 -0.08 0.09 0.41 -0.51 4.01 3.92 1c49A12 GLY 22 HA3 -0.26 0.02 0.51 -0.51 4.01 3.77 1c49A12 TYR 23 H -0.35 0.00 0.17 -0.55 8.29 7.56 1c49A12 TYR 23 HA 0.01 0.22 0.79 -0.75 4.56 4.83 1c49A12 TYR 23 HB2 0.04 -0.13 0.16 -0.04 3.06 3.08 1c49A12 TYR 23 HB3 -0.00 -0.01 0.13 -0.04 2.98 3.06 1c49A12 TYR 23 HD2 0.05 -0.08 -0.14 -0.04 7.15 6.94 1c49A12 TYR 23 HE2 0.03 0.07 -0.32 -0.04 6.85 6.59 1c49A12 PRO 24 HA 0.10 0.20 0.47 -0.51 4.44 4.71 1c49A12 PRO 24 HB2 0.36 -0.02 0.02 -0.04 2.28 2.60 1c49A12 PRO 24 HB3 0.15 0.05 0.08 -0.04 2.02 2.27 1c49A12 PRO 24 HG2 0.11 0.00 0.07 -0.04 2.03 2.17 1c49A12 PRO 24 HG3 0.09 0.07 0.09 -0.04 2.03 2.25 1c49A12 PRO 24 HD2 0.12 0.02 0.27 -0.04 3.68 4.04 1c49A12 PRO 24 HD3 0.16 0.31 0.32 -0.04 3.65 4.40 1c49A12 ASN 25 H 0.07 0.02 -0.19 -0.55 8.53 7.88 1c49A12 ASN 25 HA -0.17 0.05 0.46 -0.75 4.76 4.34 1c49A12 ASN 25 HB2 -0.27 -0.11 0.14 -0.04 2.88 2.60 1c49A12 ASN 25 HB3 -0.48 0.06 0.06 -0.04 2.79 2.39 1c49A12 ASN 25 HD21 -0.12 0.04 0.03 -0.04 7.03 6.93 1c49A12 ASN 25 HD22 -0.09 0.03 0.03 -0.04 7.74 7.67 1c49A12 ALA 26 H -0.42 0.21 0.32 -0.55 8.40 7.95 1c49A12 ALA 26 HA 0.08 0.22 0.81 -0.75 4.34 4.70 1c49A12 ALA 26 HB3 -0.10 -0.02 -0.13 -0.04 1.41 1.11 1c49A12 LYS 27 H 0.03 0.38 0.27 -0.55 8.42 8.54 1c49A12 LYS 27 HA -0.02 0.09 0.92 -0.75 4.32 4.56 1c49A12 LYS 27 HB2 0.03 -0.01 -0.04 -0.04 1.87 1.81 1c49A12 LYS 27 HB3 0.07 0.04 -0.07 -0.04 1.79 1.78 1c49A12 LYS 27 HG2 0.09 0.05 -0.01 -0.04 1.46 1.55 1c49A12 LYS 27 HG3 0.04 -0.10 0.31 -0.04 1.46 1.67 1c49A12 LYS 27 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 1c49A12 LYS 27 HD3 0.02 0.02 -0.08 -0.04 1.68 1.59 1c49A12 LYS 27 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 1c49A12 LYS 27 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.94 1c49A12 CYS 28 H 0.01 0.09 -0.05 -0.55 8.50 8.00 1c49A12 CYS 28 HA 0.02 0.43 0.70 -0.75 4.58 4.98 1c49A12 CYS 28 HB2 0.03 0.03 -0.34 -0.04 2.97 2.65 1c49A12 CYS 28 HB3 0.02 -0.13 -0.62 -0.04 2.97 2.20 1c49A12 MET 29 H 0.01 0.63 -0.02 -0.55 8.47 8.55 1c49A12 MET 29 HA 0.01 0.13 0.88 -0.75 4.52 4.78 1c49A12 MET 29 HB2 0.01 0.06 -0.08 -0.04 2.15 2.10 1c49A12 MET 29 HB3 0.01 -0.01 -0.03 -0.04 2.03 1.97 1c49A12 MET 29 HG2 0.02 -0.16 -0.22 -0.04 2.63 2.22 1c49A12 MET 29 HG3 0.01 0.14 0.02 -0.04 2.56 2.69 1c49A12 MET 29 HE3 0.02 -0.02 -0.07 -0.04 2.10 2.00 1c49A12 ASN 30 H 0.01 0.15 0.10 -0.55 8.53 8.25 1c49A12 ASN 30 HA 0.00 0.03 0.32 -0.75 4.76 4.35 1c49A12 ASN 30 HB2 0.00 -0.09 -0.25 -0.04 2.88 2.50 1c49A12 ASN 30 HB3 0.00 0.18 0.20 -0.04 2.79 3.13 1c49A12 ASN 30 HD21 -0.00 0.08 0.10 -0.04 7.03 7.17 1c49A12 ASN 30 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1c49A12 ARG 31 H 0.00 0.00 -0.24 -0.55 8.46 7.67 1c49A12 ARG 31 HA -0.01 0.26 0.19 -0.75 4.34 4.02 1c49A12 ARG 31 HB2 -0.00 0.15 -0.20 -0.04 1.90 1.81 1c49A12 ARG 31 HB3 -0.01 0.10 0.19 -0.04 1.80 2.04 1c49A12 ARG 31 HG2 -0.01 0.12 -0.09 -0.04 1.67 1.65 1c49A12 ARG 31 HG3 -0.00 -0.18 -0.19 -0.04 1.67 1.26 1c49A12 ARG 31 HD2 -0.01 0.07 -0.04 -0.04 3.22 3.19 1c49A12 ARG 31 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1c49A12 LYS 32 H 0.00 0.05 -0.96 -0.55 8.42 6.96 1c49A12 LYS 32 HA 0.00 0.22 0.91 -0.75 4.32 4.70 1c49A12 LYS 32 HB2 0.00 0.18 0.02 -0.04 1.87 2.04 1c49A12 LYS 32 HB3 0.01 -0.13 0.02 -0.04 1.79 1.65 1c49A12 LYS 32 HG2 0.00 -0.01 0.05 -0.04 1.46 1.47 1c49A12 LYS 32 HG3 0.00 0.12 -0.03 -0.04 1.46 1.51 1c49A12 LYS 32 HD2 -0.00 -0.07 -0.03 -0.04 1.69 1.55 1c49A12 LYS 32 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1c49A12 LYS 32 HE2 -0.00 0.13 -0.00 -0.04 2.99 3.07 1c49A12 LYS 32 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1c49A12 CYS 33 H 0.02 0.17 0.09 -0.55 8.50 8.23 1c49A12 CYS 33 HA 0.05 0.41 0.93 -0.75 4.58 5.22 1c49A12 CYS 33 HB2 0.09 -0.06 0.08 -0.04 2.97 3.04 1c49A12 CYS 33 HB3 0.29 0.00 -0.10 -0.04 2.97 3.12 1c49A12 LYS 34 H 0.05 0.24 0.25 -0.55 8.42 8.40 1c49A12 LYS 34 HA 0.02 0.14 0.78 -0.75 4.32 4.50 1c49A12 LYS 34 HB2 0.00 0.04 -0.23 -0.04 1.87 1.64 1c49A12 LYS 34 HB3 -0.01 -0.08 0.05 -0.04 1.79 1.71 1c49A12 LYS 34 HG2 -0.04 0.09 -0.01 -0.04 1.46 1.45 1c49A12 LYS 34 HG3 -0.02 0.05 0.03 -0.04 1.46 1.48 1c49A12 LYS 34 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 1c49A12 LYS 34 HD3 -0.10 -0.05 -0.09 -0.04 1.68 1.40 1c49A12 LYS 34 HE2 -0.12 0.01 -0.05 -0.04 2.99 2.79 1c49A12 LYS 34 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.91 1c49A12 CYS 35 H -0.01 0.18 0.09 -0.55 8.50 8.23 1c49A12 CYS 35 HA 0.06 0.16 0.80 -0.75 4.58 4.85 1c49A12 CYS 35 HB2 -0.03 0.04 -0.06 -0.04 2.97 2.88 1c49A12 CYS 35 HB3 -0.03 0.10 0.05 -0.04 2.97 3.06 1c49A12 PHE 36 H 0.33 0.49 0.23 -0.55 8.34 8.84 1c49A12 PHE 36 HA 0.03 0.12 0.39 -0.75 4.62 4.40 1c49A12 PHE 36 HB2 0.09 0.11 0.22 -0.04 3.15 3.52 1c49A12 PHE 36 HB3 0.13 -0.26 0.03 -0.04 3.06 2.92 1c49A12 PHE 36 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 1c49A12 PHE 36 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 1c49A12 PHE 36 HZ -0.00 -0.00 -0.05 -0.04 7.32 7.22 1c49A12 GLY 37 H 0.31 0.08 0.02 -0.55 8.43 8.30 1c49A12 GLY 37 HA2 -0.25 -0.06 0.26 -0.51 4.01 3.46 1c49A12 GLY 37 HA3 -0.02 0.16 0.30 -0.51 4.01 3.94 1c49A12 ARG 38 H 0.55 -0.11 -0.53 -0.55 8.46 7.81 1c49A12 ARG 38 HA 0.34 0.10 0.19 -0.75 4.34 4.21 1c49A12 ARG 38 HB2 0.10 -0.05 0.03 -0.04 1.90 1.94 1c49A12 ARG 38 HB3 0.11 0.25 -0.07 -0.04 1.80 2.04 1c49A12 ARG 38 HG2 0.04 0.38 -0.24 -0.04 1.67 1.82 1c49A12 ARG 38 HG3 0.17 -0.15 -0.14 -0.04 1.67 1.51 1c49A12 ARG 38 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1c49A12 ARG 38 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.06