============================================================================= 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 -4.057 4.120 5.537 -99.200 -91.000 HIS 13 0.900 -0.407 2.318 -4.248 -99.200 -91.000 TYR 20 0.840 -11.932 -1.067 0.017 -99.200 -91.000 PHE 33 1.000 -4.781 -5.161 4.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A5 THR 4 HA -0.01 -0.06 0.21 -0.75 4.39 3.78 1c49A5 THR 4 HB -0.00 -0.09 0.17 -0.04 4.32 4.36 1c49A5 THR 4 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 1c49A5 ILE 5 H -0.07 0.01 0.11 -0.55 8.25 7.76 1c49A5 ILE 5 HA -0.10 0.04 0.39 -0.75 4.18 3.75 1c49A5 ILE 5 HB -0.21 -0.25 0.01 -0.04 1.89 1.40 1c49A5 ILE 5 HG12 -0.21 0.04 0.10 -0.04 1.49 1.37 1c49A5 ILE 5 HG13 -1.41 -0.03 0.00 -0.04 1.21 -0.27 1c49A5 ILE 5 HG23 -0.24 0.00 -0.02 -0.04 0.93 0.63 1c49A5 ILE 5 HD13 -0.13 0.02 -0.03 -0.04 0.88 0.70 1c49A5 SER 6 H -0.08 0.07 0.03 -0.55 8.46 7.94 1c49A5 SER 6 HA -0.04 0.35 0.84 -0.75 4.49 4.89 1c49A5 SER 6 HB2 -0.03 -0.09 0.19 -0.04 3.95 3.99 1c49A5 SER 6 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.93 1c49A5 CYS 7 H -0.04 0.15 -0.12 -0.55 8.50 7.95 1c49A5 CYS 7 HA -0.02 0.23 0.86 -0.75 4.58 4.90 1c49A5 CYS 7 HB2 -0.01 -0.18 0.10 -0.04 2.97 2.84 1c49A5 CYS 7 HB3 -0.03 0.11 -0.12 -0.04 2.97 2.88 1c49A5 THR 8 H -0.00 -0.03 0.17 -0.55 8.28 7.87 1c49A5 THR 8 HA -0.00 0.18 0.79 -0.75 4.39 4.61 1c49A5 THR 8 HB -0.00 0.10 -0.07 -0.04 4.32 4.31 1c49A5 THR 8 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.19 1c49A5 ASN 9 H 0.00 -0.04 0.20 -0.55 8.53 8.15 1c49A5 ASN 9 HA 0.01 0.20 0.67 -0.75 4.76 4.88 1c49A5 ASN 9 HB2 -0.01 0.08 0.14 -0.04 2.88 3.05 1c49A5 ASN 9 HB3 -0.01 -0.08 0.03 -0.04 2.79 2.70 1c49A5 ASN 9 HD21 -0.01 0.05 0.04 -0.04 7.03 7.06 1c49A5 ASN 9 HD22 -0.02 0.06 0.05 -0.04 7.74 7.78 1c49A5 GLU 10 H 0.03 0.22 0.23 -0.55 8.60 8.53 1c49A5 GLU 10 HA 0.09 -0.10 0.51 -0.75 4.29 4.04 1c49A5 GLU 10 HB2 0.09 0.04 0.20 -0.04 2.09 2.39 1c49A5 GLU 10 HB3 0.07 -0.03 0.20 -0.04 1.99 2.18 1c49A5 GLU 10 HG2 0.29 0.24 0.01 -0.04 2.34 2.84 1c49A5 GLU 10 HG3 0.22 -0.10 0.15 -0.04 2.34 2.58 1c49A5 LYS 11 H -0.03 0.07 -0.08 -0.55 8.42 7.83 1c49A5 LYS 11 HA -0.26 0.15 0.46 -0.75 4.32 3.91 1c49A5 LYS 11 HB2 -0.26 0.02 0.12 -0.04 1.87 1.71 1c49A5 LYS 11 HB3 -0.12 0.01 -0.00 -0.04 1.79 1.63 1c49A5 LYS 11 HG2 -0.33 -0.05 0.24 -0.04 1.46 1.27 1c49A5 LYS 11 HG3 -0.66 0.04 0.09 -0.04 1.46 0.88 1c49A5 LYS 11 HD2 -0.16 0.03 0.02 -0.04 1.69 1.54 1c49A5 LYS 11 HD3 -0.10 -0.01 -0.04 -0.04 1.68 1.49 1c49A5 LYS 11 HE2 -0.12 0.01 0.04 -0.04 2.99 2.88 1c49A5 LYS 11 HE3 -0.06 0.04 0.01 -0.04 2.99 2.94 1c49A5 GLN 12 H 0.04 0.27 -0.95 -0.55 8.47 7.28 1c49A5 GLN 12 HA 0.03 0.09 0.41 -0.75 4.36 4.14 1c49A5 GLN 12 HB2 0.02 0.36 0.07 -0.04 2.15 2.56 1c49A5 GLN 12 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1c49A5 GLN 12 HG2 0.00 0.07 0.03 -0.04 2.40 2.47 1c49A5 GLN 12 HG3 0.00 -0.18 0.11 -0.04 2.39 2.29 1c49A5 GLN 12 HE21 -0.01 0.18 0.11 -0.04 6.97 7.22 1c49A5 GLN 12 HE22 -0.00 -0.10 0.12 -0.04 7.69 7.67 1c49A5 CYS 13 H 0.20 0.34 -0.70 -0.55 8.50 7.79 1c49A5 CYS 13 HA 0.22 0.13 0.80 -0.75 4.58 4.97 1c49A5 CYS 13 HB2 0.17 0.09 -0.16 -0.04 2.97 3.03 1c49A5 CYS 13 HB3 0.30 -0.03 0.04 -0.04 2.97 3.24 1c49A5 TYR 14 H 0.32 0.34 -0.12 -0.55 8.29 8.28 1c49A5 TYR 14 HA 0.08 0.49 0.67 -0.75 4.56 5.04 1c49A5 TYR 14 HB2 0.05 0.14 0.26 -0.04 3.06 3.46 1c49A5 TYR 14 HB3 0.04 -0.03 0.02 -0.04 2.98 2.96 1c49A5 TYR 14 HD2 0.05 0.00 0.01 -0.04 7.15 7.17 1c49A5 TYR 14 HE2 0.06 0.06 -0.01 -0.04 6.85 6.92 1c49A5 PRO 15 HA 0.07 0.13 0.45 -0.51 4.44 4.58 1c49A5 PRO 15 HB2 0.08 0.07 -0.07 -0.04 2.28 2.32 1c49A5 PRO 15 HB3 0.08 0.05 0.05 -0.04 2.02 2.16 1c49A5 PRO 15 HG2 0.10 0.06 0.02 -0.04 2.03 2.17 1c49A5 PRO 15 HG3 0.09 0.08 0.05 -0.04 2.03 2.20 1c49A5 PRO 15 HD2 0.19 -0.01 -0.06 -0.04 3.68 3.76 1c49A5 PRO 15 HD3 0.21 0.19 0.20 -0.04 3.65 4.21 1c49A5 HIS 16 H 0.20 0.15 -0.24 -0.55 8.41 7.97 1c49A5 HIS 16 HA 0.03 0.10 0.37 -0.75 4.63 4.37 1c49A5 HIS 16 HB2 0.02 0.03 0.06 -0.04 3.26 3.34 1c49A5 HIS 16 HB3 0.04 0.02 0.09 -0.04 3.20 3.30 1c49A5 HIS 16 HD2 0.01 0.02 -0.01 -0.04 6.97 6.94 1c49A5 HIS 16 HE1 -0.01 0.03 -0.20 -0.04 7.75 7.53 1c49A5 CYS 17 H 0.04 0.24 -0.59 -0.55 8.50 7.64 1c49A5 CYS 17 HA -0.36 0.02 0.47 -0.75 4.58 3.95 1c49A5 CYS 17 HB2 0.00 0.36 0.24 -0.04 2.97 3.53 1c49A5 CYS 17 HB3 -0.02 0.09 0.02 -0.04 2.97 3.03 1c49A5 LYS 18 H -0.03 0.40 -0.16 -0.55 8.42 8.08 1c49A5 LYS 18 HA -0.00 -0.29 0.26 -0.75 4.32 3.53 1c49A5 LYS 18 HB2 -0.03 0.01 -0.24 -0.04 1.87 1.57 1c49A5 LYS 18 HB3 -0.00 0.06 0.01 -0.04 1.79 1.82 1c49A5 LYS 18 HG2 -0.02 0.04 -0.26 -0.04 1.46 1.18 1c49A5 LYS 18 HG3 -0.04 0.03 -0.14 -0.04 1.46 1.27 1c49A5 LYS 18 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.54 1c49A5 LYS 18 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 1c49A5 LYS 18 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1c49A5 LYS 18 HE3 -0.05 0.06 -0.04 -0.04 2.99 2.93 1c49A5 LYS 19 H -0.05 0.32 -0.58 -0.55 8.42 7.55 1c49A5 LYS 19 HA -0.02 0.09 0.47 -0.75 4.32 4.11 1c49A5 LYS 19 HB2 -0.03 0.06 0.06 -0.04 1.87 1.93 1c49A5 LYS 19 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.69 1c49A5 LYS 19 HG2 0.00 -0.05 -0.11 -0.04 1.46 1.26 1c49A5 LYS 19 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 1c49A5 LYS 19 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1c49A5 LYS 19 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1c49A5 LYS 19 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1c49A5 LYS 19 HE3 0.00 0.02 -0.06 -0.04 2.99 2.92 1c49A5 GLU 20 H -0.15 0.29 -0.21 -0.55 8.60 7.98 1c49A5 GLU 20 HA -0.05 0.07 0.54 -0.75 4.29 4.10 1c49A5 GLU 20 HB2 -0.29 0.09 0.15 -0.04 2.09 2.00 1c49A5 GLU 20 HB3 -0.18 -0.03 0.06 -0.04 1.99 1.80 1c49A5 GLU 20 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.24 1c49A5 GLU 20 HG3 -0.04 0.01 0.11 -0.04 2.34 2.38 1c49A5 THR 21 H -0.05 0.21 -0.22 -0.55 8.28 7.67 1c49A5 THR 21 HA -0.00 0.17 0.69 -0.75 4.39 4.49 1c49A5 THR 21 HB -0.03 0.02 -0.24 -0.04 4.32 4.04 1c49A5 THR 21 HG23 0.05 0.03 -0.06 -0.04 1.22 1.19 1c49A5 GLY 22 H 0.02 0.09 0.23 -0.55 8.43 8.23 1c49A5 GLY 22 HA2 0.00 0.22 0.42 -0.51 4.01 4.14 1c49A5 GLY 22 HA3 0.04 0.18 0.94 -0.51 4.01 4.66 1c49A5 TYR 23 H 0.12 0.06 -0.04 -0.55 8.29 7.88 1c49A5 TYR 23 HA -0.05 0.26 0.95 -0.75 4.56 4.97 1c49A5 TYR 23 HB2 -0.04 -0.02 -0.03 -0.04 3.06 2.93 1c49A5 TYR 23 HB3 -0.04 -0.04 -0.11 -0.04 2.98 2.75 1c49A5 TYR 23 HD2 -0.01 -0.05 -0.24 -0.04 7.15 6.81 1c49A5 TYR 23 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 1c49A5 PRO 24 HA -0.15 0.34 0.61 -0.51 4.44 4.72 1c49A5 PRO 24 HB2 -0.35 -0.01 0.02 -0.04 2.28 1.90 1c49A5 PRO 24 HB3 -0.10 0.06 0.07 -0.04 2.02 2.01 1c49A5 PRO 24 HG2 -0.17 -0.03 0.15 -0.04 2.03 1.94 1c49A5 PRO 24 HG3 -0.14 0.10 0.10 -0.04 2.03 2.04 1c49A5 PRO 24 HD2 -0.26 0.07 0.25 -0.04 3.68 3.69 1c49A5 PRO 24 HD3 -0.27 0.32 0.23 -0.04 3.65 3.90 1c49A5 ASN 25 H -0.16 0.11 0.07 -0.55 8.53 8.00 1c49A5 ASN 25 HA -0.37 0.00 0.37 -0.75 4.76 4.01 1c49A5 ASN 25 HB2 0.20 -0.08 0.13 -0.04 2.88 3.09 1c49A5 ASN 25 HB3 0.12 0.03 0.03 -0.04 2.79 2.94 1c49A5 ASN 25 HD21 -0.01 0.04 0.03 -0.04 7.03 7.04 1c49A5 ASN 25 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 1c49A5 ALA 26 H -0.03 0.14 0.28 -0.55 8.40 8.25 1c49A5 ALA 26 HA 0.04 0.09 0.94 -0.75 4.34 4.66 1c49A5 ALA 26 HB3 0.10 -0.08 -0.12 -0.04 1.41 1.27 1c49A5 LYS 27 H -0.06 0.46 0.32 -0.55 8.42 8.58 1c49A5 LYS 27 HA 0.14 0.12 0.98 -0.75 4.32 4.80 1c49A5 LYS 27 HB2 0.09 0.00 -0.01 -0.04 1.87 1.91 1c49A5 LYS 27 HB3 0.25 0.00 -0.11 -0.04 1.79 1.89 1c49A5 LYS 27 HG2 -0.21 0.01 -0.12 -0.04 1.46 1.10 1c49A5 LYS 27 HG3 -0.25 -0.01 0.04 -0.04 1.46 1.20 1c49A5 LYS 27 HD2 -0.12 0.04 -0.26 -0.04 1.69 1.31 1c49A5 LYS 27 HD3 -0.01 0.02 -0.71 -0.04 1.68 0.93 1c49A5 LYS 27 HE2 0.07 -0.02 -0.12 -0.04 2.99 2.87 1c49A5 LYS 27 HE3 -0.06 0.03 -0.13 -0.04 2.99 2.79 1c49A5 CYS 28 H 0.05 0.11 -0.03 -0.55 8.50 8.08 1c49A5 CYS 28 HA -0.00 0.17 0.48 -0.75 4.58 4.47 1c49A5 CYS 28 HB2 0.02 0.09 -0.29 -0.04 2.97 2.75 1c49A5 CYS 28 HB3 -0.00 0.01 -0.43 -0.04 2.97 2.51 1c49A5 MET 29 H -0.02 0.69 -0.09 -0.55 8.47 8.50 1c49A5 MET 29 HA -0.00 0.11 0.86 -0.75 4.52 4.73 1c49A5 MET 29 HB2 -0.04 -0.03 -0.11 -0.04 2.15 1.93 1c49A5 MET 29 HB3 -0.03 0.13 0.09 -0.04 2.03 2.19 1c49A5 MET 29 HG2 -0.01 -0.05 -0.03 -0.04 2.63 2.51 1c49A5 MET 29 HG3 -0.01 -0.03 -0.05 -0.04 2.56 2.43 1c49A5 MET 29 HE3 -0.01 -0.00 -0.14 -0.04 2.10 1.91 1c49A5 ASN 30 H -0.00 0.17 0.07 -0.55 8.53 8.22 1c49A5 ASN 30 HA -0.01 0.00 0.31 -0.75 4.76 4.32 1c49A5 ASN 30 HB2 -0.01 -0.06 -0.04 -0.04 2.88 2.74 1c49A5 ASN 30 HB3 -0.01 0.21 -0.10 -0.04 2.79 2.85 1c49A5 ASN 30 HD21 -0.01 0.05 0.05 -0.04 7.03 7.08 1c49A5 ASN 30 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 1c49A5 ARG 31 H -0.01 0.04 -0.28 -0.55 8.46 7.66 1c49A5 ARG 31 HA -0.02 0.05 0.25 -0.75 4.34 3.87 1c49A5 ARG 31 HB2 -0.01 0.10 -0.40 -0.04 1.90 1.55 1c49A5 ARG 31 HB3 -0.02 0.07 0.29 -0.04 1.80 2.10 1c49A5 ARG 31 HG2 -0.01 0.16 0.06 -0.04 1.67 1.84 1c49A5 ARG 31 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.49 1c49A5 ARG 31 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 1c49A5 ARG 31 HD3 -0.02 -0.14 -0.03 -0.04 3.22 2.99 1c49A5 LYS 32 H -0.02 -0.08 -0.81 -0.55 8.42 6.95 1c49A5 LYS 32 HA -0.03 0.28 0.84 -0.75 4.32 4.65 1c49A5 LYS 32 HB2 -0.02 0.15 -0.09 -0.04 1.87 1.87 1c49A5 LYS 32 HB3 -0.02 -0.13 0.20 -0.04 1.79 1.80 1c49A5 LYS 32 HG2 -0.02 -0.10 0.02 -0.04 1.46 1.32 1c49A5 LYS 32 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.45 1c49A5 LYS 32 HD2 -0.01 0.23 0.05 -0.04 1.69 1.91 1c49A5 LYS 32 HD3 -0.02 0.06 -0.01 -0.04 1.68 1.67 1c49A5 LYS 32 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.89 1c49A5 LYS 32 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1c49A5 CYS 33 H -0.07 0.12 -0.11 -0.55 8.50 7.88 1c49A5 CYS 33 HA -0.01 0.00 0.26 -0.75 4.58 4.08 1c49A5 CYS 33 HB2 -0.23 -0.04 0.06 -0.04 2.97 2.72 1c49A5 CYS 33 HB3 0.14 0.04 -0.10 -0.04 2.97 3.00 1c49A5 LYS 34 H 0.02 0.19 0.27 -0.55 8.42 8.35 1c49A5 LYS 34 HA -0.04 0.15 0.77 -0.75 4.32 4.44 1c49A5 LYS 34 HB2 -0.12 0.10 0.02 -0.04 1.87 1.82 1c49A5 LYS 34 HB3 -0.30 -0.09 -0.09 -0.04 1.79 1.28 1c49A5 LYS 34 HG2 -0.08 0.09 0.15 -0.04 1.46 1.58 1c49A5 LYS 34 HG3 -0.08 0.09 -0.08 -0.04 1.46 1.35 1c49A5 LYS 34 HD2 -0.15 -0.07 -0.07 -0.04 1.69 1.36 1c49A5 LYS 34 HD3 -0.20 -0.02 -0.06 -0.04 1.68 1.35 1c49A5 LYS 34 HE2 -0.06 0.07 -0.00 -0.04 2.99 2.96 1c49A5 LYS 34 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.81 1c49A5 CYS 35 H -0.09 0.24 0.11 -0.55 8.50 8.21 1c49A5 CYS 35 HA -0.04 0.32 1.07 -0.75 4.58 5.17 1c49A5 CYS 35 HB2 -0.08 -0.02 0.13 -0.04 2.97 2.96 1c49A5 CYS 35 HB3 -0.02 0.01 0.03 -0.04 2.97 2.96 1c49A5 PHE 36 H 0.07 0.60 0.17 -0.55 8.34 8.62 1c49A5 PHE 36 HA -0.04 0.08 0.32 -0.75 4.62 4.23 1c49A5 PHE 36 HB2 0.02 0.03 0.05 -0.04 3.15 3.21 1c49A5 PHE 36 HB3 -0.01 0.02 -0.05 -0.04 3.06 2.99 1c49A5 PHE 36 HD2 0.00 0.01 -0.19 -0.04 7.28 7.06 1c49A5 PHE 36 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 1c49A5 PHE 36 HZ 0.03 -0.01 -0.09 -0.04 7.32 7.21 1c49A5 GLY 37 H -0.02 0.10 -0.36 -0.55 8.43 7.62 1c49A5 GLY 37 HA2 -0.96 0.04 0.28 -0.51 4.01 2.86 1c49A5 GLY 37 HA3 -1.34 -0.00 0.17 -0.51 4.01 2.33 1c49A5 ARG 38 H -0.17 0.31 -0.71 -0.55 8.46 7.33 1c49A5 ARG 38 HA -0.14 0.06 0.21 -0.75 4.34 3.73 1c49A5 ARG 38 HB2 -0.10 0.05 0.08 -0.04 1.90 1.89 1c49A5 ARG 38 HB3 -0.08 -0.01 0.05 -0.04 1.80 1.72 1c49A5 ARG 38 HG2 -0.06 -0.02 0.02 -0.04 1.67 1.57 1c49A5 ARG 38 HG3 -0.06 0.01 0.03 -0.04 1.67 1.60 1c49A5 ARG 38 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.08 1c49A5 ARG 38 HD3 -0.09 -0.06 -0.07 -0.04 3.22 2.96