============================================================================= 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 -3.339 3.542 5.422 -99.200 -91.000 HIS 13 0.900 -0.324 2.703 -4.743 -99.200 -91.000 TYR 20 0.840 -12.877 -0.497 -1.298 -99.200 -91.000 PHE 33 1.000 -5.191 -8.193 -0.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A6 THR 4 HA 0.00 -0.04 0.17 -0.75 4.39 3.77 1c49A6 THR 4 HB -0.03 -0.15 0.17 -0.04 4.32 4.27 1c49A6 THR 4 HG23 0.08 -0.01 0.07 -0.04 1.22 1.32 1c49A6 ILE 5 H -0.08 -0.01 0.07 -0.55 8.25 7.68 1c49A6 ILE 5 HA -0.04 0.07 0.33 -0.75 4.18 3.78 1c49A6 ILE 5 HB -0.11 -0.07 0.12 -0.04 1.89 1.78 1c49A6 ILE 5 HG12 -0.66 0.00 -0.04 -0.04 1.49 0.75 1c49A6 ILE 5 HG13 -0.21 -0.00 -0.47 -0.04 1.21 0.49 1c49A6 ILE 5 HG23 -0.12 0.00 0.04 -0.04 0.93 0.82 1c49A6 ILE 5 HD13 -0.27 0.00 -0.22 -0.04 0.88 0.36 1c49A6 SER 6 H -0.07 0.09 0.03 -0.55 8.46 7.96 1c49A6 SER 6 HA -0.04 0.41 0.88 -0.75 4.49 4.99 1c49A6 SER 6 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 1c49A6 SER 6 HB3 -0.02 0.12 -0.01 -0.04 3.93 3.98 1c49A6 CYS 7 H -0.04 0.24 -0.26 -0.55 8.50 7.89 1c49A6 CYS 7 HA -0.03 0.17 0.77 -0.75 4.58 4.75 1c49A6 CYS 7 HB2 -0.00 -0.05 -0.03 -0.04 2.97 2.85 1c49A6 CYS 7 HB3 -0.06 0.04 -0.23 -0.04 2.97 2.68 1c49A6 THR 8 H -0.01 0.17 0.11 -0.55 8.28 8.01 1c49A6 THR 8 HA -0.00 0.19 0.84 -0.75 4.39 4.66 1c49A6 THR 8 HB -0.01 0.06 -0.05 -0.04 4.32 4.29 1c49A6 THR 8 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.14 1c49A6 ASN 9 H 0.01 0.13 -0.09 -0.55 8.53 8.03 1c49A6 ASN 9 HA 0.00 0.20 0.56 -0.75 4.76 4.77 1c49A6 ASN 9 HB2 -0.01 0.05 -0.33 -0.04 2.88 2.54 1c49A6 ASN 9 HB3 -0.01 -0.16 -0.08 -0.04 2.79 2.50 1c49A6 ASN 9 HD21 -0.05 -0.18 0.08 -0.04 7.03 6.84 1c49A6 ASN 9 HD22 -0.03 0.10 0.08 -0.04 7.74 7.85 1c49A6 GLU 10 H 0.00 0.24 0.19 -0.55 8.60 8.49 1c49A6 GLU 10 HA 0.10 -0.09 0.60 -0.75 4.29 4.15 1c49A6 GLU 10 HB2 0.02 0.04 0.24 -0.04 2.09 2.35 1c49A6 GLU 10 HB3 -0.02 0.06 0.10 -0.04 1.99 2.09 1c49A6 GLU 10 HG2 0.17 0.07 0.07 -0.04 2.34 2.61 1c49A6 GLU 10 HG3 0.19 -0.07 0.31 -0.04 2.34 2.73 1c49A6 LYS 11 H -0.11 0.11 0.02 -0.55 8.42 7.89 1c49A6 LYS 11 HA -0.51 0.14 0.43 -0.75 4.32 3.62 1c49A6 LYS 11 HB2 -0.34 0.03 0.12 -0.04 1.87 1.64 1c49A6 LYS 11 HB3 -0.12 -0.00 0.01 -0.04 1.79 1.63 1c49A6 LYS 11 HG2 -0.06 0.02 0.03 -0.04 1.46 1.41 1c49A6 LYS 11 HG3 -0.24 0.01 0.14 -0.04 1.46 1.34 1c49A6 LYS 11 HD2 -0.19 -0.00 0.03 -0.04 1.69 1.49 1c49A6 LYS 11 HD3 -0.08 0.01 0.00 -0.04 1.68 1.57 1c49A6 LYS 11 HE2 -0.09 0.01 0.02 -0.04 2.99 2.89 1c49A6 LYS 11 HE3 -0.05 0.02 0.01 -0.04 2.99 2.92 1c49A6 GLN 12 H 0.03 0.10 -1.05 -0.55 8.47 7.00 1c49A6 GLN 12 HA 0.04 0.11 0.41 -0.75 4.36 4.16 1c49A6 GLN 12 HB2 0.02 0.27 0.14 -0.04 2.15 2.55 1c49A6 GLN 12 HB3 0.00 0.02 -0.04 -0.04 2.02 1.97 1c49A6 GLN 12 HG2 0.00 0.03 -0.04 -0.04 2.40 2.36 1c49A6 GLN 12 HG3 -0.00 -0.20 0.04 -0.04 2.39 2.19 1c49A6 GLN 12 HE21 -0.01 -0.18 0.10 -0.04 6.97 6.84 1c49A6 GLN 12 HE22 -0.01 0.11 0.06 -0.04 7.69 7.81 1c49A6 CYS 13 H 0.14 0.38 -0.16 -0.55 8.50 8.31 1c49A6 CYS 13 HA 0.14 0.09 0.65 -0.75 4.58 4.70 1c49A6 CYS 13 HB2 0.13 0.13 -0.20 -0.04 2.97 2.98 1c49A6 CYS 13 HB3 0.18 -0.02 0.03 -0.04 2.97 3.12 1c49A6 TYR 14 H 0.32 0.19 -0.71 -0.55 8.29 7.54 1c49A6 TYR 14 HA 0.06 0.23 0.52 -0.75 4.56 4.61 1c49A6 TYR 14 HB2 0.03 0.19 0.23 -0.04 3.06 3.47 1c49A6 TYR 14 HB3 0.03 -0.02 -0.01 -0.04 2.98 2.94 1c49A6 TYR 14 HD2 0.03 0.11 0.03 -0.04 7.15 7.28 1c49A6 TYR 14 HE2 0.03 0.03 -0.04 -0.04 6.85 6.83 1c49A6 PRO 15 HA 0.07 0.13 0.44 -0.51 4.44 4.57 1c49A6 PRO 15 HB2 0.07 0.05 -0.06 -0.04 2.28 2.29 1c49A6 PRO 15 HB3 0.07 0.03 0.05 -0.04 2.02 2.14 1c49A6 PRO 15 HG2 0.10 0.07 0.08 -0.04 2.03 2.24 1c49A6 PRO 15 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 1c49A6 PRO 15 HD2 0.17 0.09 -0.30 -0.04 3.68 3.60 1c49A6 PRO 15 HD3 0.21 0.22 0.18 -0.04 3.65 4.22 1c49A6 HIS 16 H 0.19 0.22 -0.21 -0.55 8.41 8.06 1c49A6 HIS 16 HA 0.02 0.10 0.39 -0.75 4.63 4.39 1c49A6 HIS 16 HB2 0.02 0.02 0.07 -0.04 3.26 3.33 1c49A6 HIS 16 HB3 0.03 0.06 0.17 -0.04 3.20 3.41 1c49A6 HIS 16 HD2 0.00 0.02 -0.03 -0.04 6.97 6.91 1c49A6 HIS 16 HE1 -0.02 0.06 -0.02 -0.04 7.75 7.73 1c49A6 CYS 17 H 0.18 0.39 -0.18 -0.55 8.50 8.33 1c49A6 CYS 17 HA -0.36 0.01 0.43 -0.75 4.58 3.91 1c49A6 CYS 17 HB2 0.06 0.42 0.13 -0.04 2.97 3.54 1c49A6 CYS 17 HB3 -0.03 0.07 -0.12 -0.04 2.97 2.85 1c49A6 LYS 18 H -0.02 0.28 -0.48 -0.55 8.42 7.65 1c49A6 LYS 18 HA -0.02 0.05 -0.29 -0.75 4.32 3.30 1c49A6 LYS 18 HB2 -0.01 0.26 0.11 -0.04 1.87 2.19 1c49A6 LYS 18 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 1c49A6 LYS 18 HG2 -0.04 0.02 -0.25 -0.04 1.46 1.15 1c49A6 LYS 18 HG3 -0.04 -0.02 -0.24 -0.04 1.46 1.12 1c49A6 LYS 18 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 1c49A6 LYS 18 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.55 1c49A6 LYS 18 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 1c49A6 LYS 18 HE3 -0.00 0.08 -0.13 -0.04 2.99 2.90 1c49A6 LYS 19 H -0.06 0.36 -0.53 -0.55 8.42 7.63 1c49A6 LYS 19 HA -0.04 0.07 0.46 -0.75 4.32 4.05 1c49A6 LYS 19 HB2 -0.05 0.13 0.11 -0.04 1.87 2.02 1c49A6 LYS 19 HB3 -0.05 -0.03 -0.05 -0.04 1.79 1.62 1c49A6 LYS 19 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 1c49A6 LYS 19 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.36 1c49A6 LYS 19 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1c49A6 LYS 19 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 1c49A6 LYS 19 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1c49A6 LYS 19 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.93 1c49A6 GLU 20 H -0.16 0.21 -0.33 -0.55 8.60 7.78 1c49A6 GLU 20 HA -0.10 0.02 0.47 -0.75 4.29 3.93 1c49A6 GLU 20 HB2 -0.33 -0.02 0.10 -0.04 2.09 1.79 1c49A6 GLU 20 HB3 -0.19 -0.01 0.27 -0.04 1.99 2.02 1c49A6 GLU 20 HG2 -0.11 -0.06 -0.02 -0.04 2.34 2.12 1c49A6 GLU 20 HG3 -0.08 0.04 -0.33 -0.04 2.34 1.94 1c49A6 THR 21 H -0.04 0.42 0.08 -0.55 8.28 8.19 1c49A6 THR 21 HA 0.02 0.19 0.85 -0.75 4.39 4.70 1c49A6 THR 21 HB -0.02 -0.02 -0.02 -0.04 4.32 4.23 1c49A6 THR 21 HG23 0.09 -0.01 -0.02 -0.04 1.22 1.24 1c49A6 GLY 22 H 0.01 0.21 -0.08 -0.55 8.43 8.03 1c49A6 GLY 22 HA2 -0.07 0.19 0.39 -0.51 4.01 4.00 1c49A6 GLY 22 HA3 -0.11 0.12 0.86 -0.51 4.01 4.37 1c49A6 TYR 23 H 0.29 0.05 -0.21 -0.55 8.29 7.87 1c49A6 TYR 23 HA -0.04 0.19 0.79 -0.75 4.56 4.75 1c49A6 TYR 23 HB2 -0.05 -0.01 -0.02 -0.04 3.06 2.94 1c49A6 TYR 23 HB3 -0.04 -0.17 0.06 -0.04 2.98 2.78 1c49A6 TYR 23 HD2 -0.02 -0.12 -0.15 -0.04 7.15 6.82 1c49A6 TYR 23 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1c49A6 PRO 24 HA -0.10 0.27 0.50 -0.51 4.44 4.60 1c49A6 PRO 24 HB2 -0.11 -0.05 -0.00 -0.04 2.28 2.07 1c49A6 PRO 24 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1c49A6 PRO 24 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.02 1c49A6 PRO 24 HG3 -0.02 0.08 0.08 -0.04 2.03 2.14 1c49A6 PRO 24 HD2 0.03 0.02 0.25 -0.04 3.68 3.94 1c49A6 PRO 24 HD3 -0.07 0.37 0.31 -0.04 3.65 4.22 1c49A6 ASN 25 H -0.03 0.12 -0.14 -0.55 8.53 7.94 1c49A6 ASN 25 HA -0.25 0.04 0.33 -0.75 4.76 4.12 1c49A6 ASN 25 HB2 0.04 0.02 0.19 -0.04 2.88 3.09 1c49A6 ASN 25 HB3 0.01 -0.15 0.17 -0.04 2.79 2.78 1c49A6 ASN 25 HD21 0.03 -0.15 0.05 -0.04 7.03 6.92 1c49A6 ASN 25 HD22 0.03 0.06 0.01 -0.04 7.74 7.80 1c49A6 ALA 26 H -0.66 0.24 0.31 -0.55 8.40 7.75 1c49A6 ALA 26 HA -0.01 0.01 0.85 -0.75 4.34 4.43 1c49A6 ALA 26 HB3 -0.04 -0.02 -0.24 -0.04 1.41 1.07 1c49A6 LYS 27 H 0.09 0.53 0.04 -0.55 8.42 8.53 1c49A6 LYS 27 HA 0.15 0.04 0.84 -0.75 4.32 4.60 1c49A6 LYS 27 HB2 0.11 0.19 0.18 -0.04 1.87 2.30 1c49A6 LYS 27 HB3 0.08 -0.02 -0.02 -0.04 1.79 1.79 1c49A6 LYS 27 HG2 0.08 -0.01 -0.04 -0.04 1.46 1.44 1c49A6 LYS 27 HG3 0.10 -0.10 -0.28 -0.04 1.46 1.14 1c49A6 LYS 27 HD2 0.14 0.14 0.02 -0.04 1.69 1.95 1c49A6 LYS 27 HD3 0.06 0.01 -0.02 -0.04 1.68 1.70 1c49A6 LYS 27 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 1c49A6 LYS 27 HE3 0.06 -0.08 -0.12 -0.04 2.99 2.81 1c49A6 CYS 28 H 0.10 0.06 0.14 -0.55 8.50 8.25 1c49A6 CYS 28 HA 0.05 0.23 0.74 -0.75 4.58 4.85 1c49A6 CYS 28 HB2 0.06 -0.01 0.03 -0.04 2.97 3.01 1c49A6 CYS 28 HB3 0.05 -0.20 -0.49 -0.04 2.97 2.29 1c49A6 MET 29 H 0.04 0.65 0.27 -0.55 8.47 8.88 1c49A6 MET 29 HA 0.03 0.10 0.91 -0.75 4.52 4.81 1c49A6 MET 29 HB2 0.05 0.00 -0.11 -0.04 2.15 2.05 1c49A6 MET 29 HB3 0.04 0.06 0.03 -0.04 2.03 2.12 1c49A6 MET 29 HG2 0.02 0.00 -0.04 -0.04 2.63 2.58 1c49A6 MET 29 HG3 0.03 -0.01 0.03 -0.04 2.56 2.57 1c49A6 MET 29 HE3 0.02 0.01 -0.04 -0.04 2.10 2.04 1c49A6 ASN 30 H 0.01 0.13 0.08 -0.55 8.53 8.21 1c49A6 ASN 30 HA 0.01 -0.00 0.34 -0.75 4.76 4.35 1c49A6 ASN 30 HB2 0.01 0.15 -0.14 -0.04 2.88 2.86 1c49A6 ASN 30 HB3 0.01 0.04 0.11 -0.04 2.79 2.91 1c49A6 ASN 30 HD21 0.01 0.04 -0.00 -0.04 7.03 7.03 1c49A6 ASN 30 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1c49A6 ARG 31 H 0.00 0.05 -0.07 -0.55 8.46 7.89 1c49A6 ARG 31 HA -0.01 0.27 0.32 -0.75 4.34 4.17 1c49A6 ARG 31 HB2 -0.01 0.16 0.09 -0.04 1.90 2.10 1c49A6 ARG 31 HB3 -0.01 -0.08 0.11 -0.04 1.80 1.79 1c49A6 ARG 31 HG2 -0.00 -0.00 -0.06 -0.04 1.67 1.56 1c49A6 ARG 31 HG3 -0.00 -0.07 -0.02 -0.04 1.67 1.54 1c49A6 ARG 31 HD2 0.00 -0.22 -0.43 -0.04 3.22 2.54 1c49A6 ARG 31 HD3 -0.00 0.14 -0.23 -0.04 3.22 3.09 1c49A6 LYS 32 H 0.00 -0.02 -0.72 -0.55 8.42 7.13 1c49A6 LYS 32 HA -0.02 0.28 0.84 -0.75 4.32 4.67 1c49A6 LYS 32 HB2 0.02 0.11 0.16 -0.04 1.87 2.12 1c49A6 LYS 32 HB3 0.01 -0.06 -0.02 -0.04 1.79 1.68 1c49A6 LYS 32 HG2 -0.00 0.19 -0.55 -0.04 1.46 1.06 1c49A6 LYS 32 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1c49A6 LYS 32 HD2 0.01 -0.13 0.01 -0.04 1.69 1.54 1c49A6 LYS 32 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1c49A6 LYS 32 HE2 0.00 0.03 0.02 -0.04 2.99 2.99 1c49A6 LYS 32 HE3 0.00 -0.13 0.02 -0.04 2.99 2.84 1c49A6 CYS 33 H -0.03 0.29 -0.03 -0.55 8.50 8.18 1c49A6 CYS 33 HA 0.02 0.00 0.43 -0.75 4.58 4.27 1c49A6 CYS 33 HB2 -0.01 0.05 0.18 -0.04 2.97 3.15 1c49A6 CYS 33 HB3 0.10 0.00 0.06 -0.04 2.97 3.09 1c49A6 LYS 34 H 0.05 0.49 0.35 -0.55 8.42 8.76 1c49A6 LYS 34 HA 0.01 0.13 0.68 -0.75 4.32 4.39 1c49A6 LYS 34 HB2 0.10 0.07 0.28 -0.04 1.87 2.29 1c49A6 LYS 34 HB3 0.21 -0.04 0.12 -0.04 1.79 2.04 1c49A6 LYS 34 HG2 0.05 -0.02 -0.21 -0.04 1.46 1.24 1c49A6 LYS 34 HG3 0.07 -0.05 0.04 -0.04 1.46 1.47 1c49A6 LYS 34 HD2 0.09 0.05 -0.01 -0.04 1.69 1.78 1c49A6 LYS 34 HD3 0.06 0.03 -0.05 -0.04 1.68 1.67 1c49A6 LYS 34 HE2 0.09 -0.04 -0.01 -0.04 2.99 2.99 1c49A6 LYS 34 HE3 0.22 -0.01 -0.01 -0.04 2.99 3.15 1c49A6 CYS 35 H -0.09 0.37 0.07 -0.55 8.50 8.29 1c49A6 CYS 35 HA 0.07 -0.04 0.93 -0.75 4.58 4.78 1c49A6 CYS 35 HB2 -0.09 0.04 -0.06 -0.04 2.97 2.82 1c49A6 CYS 35 HB3 -0.03 0.20 0.10 -0.04 2.97 3.20 1c49A6 PHE 36 H 0.06 0.27 0.24 -0.55 8.34 8.36 1c49A6 PHE 36 HA -0.08 0.17 0.57 -0.75 4.62 4.53 1c49A6 PHE 36 HB2 -0.05 -0.10 -0.11 -0.04 3.15 2.85 1c49A6 PHE 36 HB3 -0.07 -0.03 -0.12 -0.04 3.06 2.79 1c49A6 PHE 36 HD2 -0.04 -0.07 -0.30 -0.04 7.28 6.83 1c49A6 PHE 36 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 1c49A6 PHE 36 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.21 1c49A6 GLY 37 H 0.06 0.08 0.19 -0.55 8.43 8.21 1c49A6 GLY 37 HA2 0.04 -0.10 0.37 -0.51 4.01 3.81 1c49A6 GLY 37 HA3 -0.18 0.06 0.36 -0.51 4.01 3.74 1c49A6 ARG 38 H -0.00 -0.05 -0.13 -0.55 8.46 7.72 1c49A6 ARG 38 HA -0.09 0.26 0.41 -0.75 4.34 4.17 1c49A6 ARG 38 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.84 1c49A6 ARG 38 HB3 -0.03 0.04 0.02 -0.04 1.80 1.79 1c49A6 ARG 38 HG2 0.05 -0.12 -0.33 -0.04 1.67 1.22 1c49A6 ARG 38 HG3 -0.05 -0.01 -0.07 -0.04 1.67 1.50 1c49A6 ARG 38 HD2 0.01 0.10 -0.10 -0.04 3.22 3.18 1c49A6 ARG 38 HD3 0.03 0.01 -0.09 -0.04 3.22 3.14