============================================================================= 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 -3.374 3.725 5.547 -99.200 -91.000 HIS 13 0.900 -0.437 3.147 -5.080 -99.200 -91.000 TYR 20 0.840 -12.291 -0.400 -1.291 -99.200 -91.000 PHE 33 1.000 -5.287 -7.812 1.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A4 THR 4 HA -0.01 -0.05 0.20 -0.75 4.39 3.78 1c49A4 THR 4 HB -0.02 -0.11 0.20 -0.04 4.32 4.35 1c49A4 THR 4 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 1c49A4 ILE 5 H -0.06 0.04 0.13 -0.55 8.25 7.82 1c49A4 ILE 5 HA -0.06 0.07 0.60 -0.75 4.18 4.03 1c49A4 ILE 5 HB -0.16 -0.04 -0.16 -0.04 1.89 1.48 1c49A4 ILE 5 HG12 -0.16 0.02 0.07 -0.04 1.49 1.38 1c49A4 ILE 5 HG13 -0.14 -0.04 0.13 -0.04 1.21 1.12 1c49A4 ILE 5 HG23 -0.20 -0.00 0.00 -0.04 0.93 0.69 1c49A4 ILE 5 HD13 -0.86 -0.00 -0.05 -0.04 0.88 -0.07 1c49A4 SER 6 H -0.04 0.12 0.11 -0.55 8.46 8.10 1c49A4 SER 6 HA -0.02 0.21 0.81 -0.75 4.49 4.73 1c49A4 SER 6 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 1c49A4 SER 6 HB3 -0.02 0.08 0.06 -0.04 3.93 4.02 1c49A4 CYS 7 H -0.03 0.31 0.02 -0.55 8.50 8.25 1c49A4 CYS 7 HA -0.02 0.18 0.88 -0.75 4.58 4.86 1c49A4 CYS 7 HB2 -0.01 -0.09 -0.06 -0.04 2.97 2.77 1c49A4 CYS 7 HB3 -0.04 0.09 -0.27 -0.04 2.97 2.70 1c49A4 THR 8 H -0.00 -0.02 0.18 -0.55 8.28 7.88 1c49A4 THR 8 HA 0.00 0.19 0.89 -0.75 4.39 4.72 1c49A4 THR 8 HB -0.00 0.02 0.03 -0.04 4.32 4.33 1c49A4 THR 8 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.03 1c49A4 ASN 9 H -0.00 -0.06 0.20 -0.55 8.53 8.12 1c49A4 ASN 9 HA -0.00 0.20 0.66 -0.75 4.76 4.86 1c49A4 ASN 9 HB2 -0.01 0.03 0.17 -0.04 2.88 3.03 1c49A4 ASN 9 HB3 -0.03 -0.15 0.00 -0.04 2.79 2.57 1c49A4 ASN 9 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.96 1c49A4 ASN 9 HD22 -0.01 0.07 0.02 -0.04 7.74 7.77 1c49A4 GLU 10 H -0.01 0.21 0.22 -0.55 8.60 8.47 1c49A4 GLU 10 HA 0.11 0.05 0.47 -0.75 4.29 4.17 1c49A4 GLU 10 HB2 0.02 -0.02 0.24 -0.04 2.09 2.28 1c49A4 GLU 10 HB3 0.14 0.09 0.04 -0.04 1.99 2.23 1c49A4 GLU 10 HG2 0.16 0.08 0.23 -0.04 2.34 2.77 1c49A4 GLU 10 HG3 0.08 -0.00 0.11 -0.04 2.34 2.48 1c49A4 LYS 11 H -0.15 0.10 -0.02 -0.55 8.42 7.80 1c49A4 LYS 11 HA -0.68 0.14 0.47 -0.75 4.32 3.50 1c49A4 LYS 11 HB2 -0.34 0.02 0.14 -0.04 1.87 1.64 1c49A4 LYS 11 HB3 -0.14 0.02 -0.01 -0.04 1.79 1.62 1c49A4 LYS 11 HG2 -0.12 0.03 0.04 -0.04 1.46 1.38 1c49A4 LYS 11 HG3 -0.21 -0.04 0.21 -0.04 1.46 1.39 1c49A4 LYS 11 HD2 -0.48 -0.01 0.06 -0.04 1.69 1.21 1c49A4 LYS 11 HD3 -0.16 0.03 0.04 -0.04 1.68 1.54 1c49A4 LYS 11 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 1c49A4 LYS 11 HE3 -0.34 0.02 0.06 -0.04 2.99 2.68 1c49A4 GLN 12 H 0.00 0.14 -0.97 -0.55 8.47 7.11 1c49A4 GLN 12 HA 0.02 0.10 0.40 -0.75 4.36 4.12 1c49A4 GLN 12 HB2 0.01 0.32 0.06 -0.04 2.15 2.50 1c49A4 GLN 12 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1c49A4 GLN 12 HG2 -0.00 0.07 0.03 -0.04 2.40 2.45 1c49A4 GLN 12 HG3 -0.01 -0.14 0.09 -0.04 2.39 2.29 1c49A4 GLN 12 HE21 -0.01 0.02 0.09 -0.04 6.97 7.03 1c49A4 GLN 12 HE22 -0.01 0.14 0.09 -0.04 7.69 7.87 1c49A4 CYS 13 H 0.18 0.33 -0.68 -0.55 8.50 7.79 1c49A4 CYS 13 HA 0.08 0.13 0.72 -0.75 4.58 4.76 1c49A4 CYS 13 HB2 0.06 -0.01 -0.34 -0.04 2.97 2.63 1c49A4 CYS 13 HB3 0.11 0.02 -0.23 -0.04 2.97 2.83 1c49A4 TYR 14 H 0.33 0.23 -0.13 -0.55 8.29 8.17 1c49A4 TYR 14 HA 0.06 0.21 0.54 -0.75 4.56 4.61 1c49A4 TYR 14 HB2 0.03 0.09 0.27 -0.04 3.06 3.41 1c49A4 TYR 14 HB3 0.03 -0.03 0.04 -0.04 2.98 2.99 1c49A4 TYR 14 HD2 0.04 -0.01 0.05 -0.04 7.15 7.18 1c49A4 TYR 14 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 1c49A4 PRO 15 HA 0.07 0.14 0.44 -0.51 4.44 4.59 1c49A4 PRO 15 HB2 0.07 0.08 -0.05 -0.04 2.28 2.33 1c49A4 PRO 15 HB3 0.07 0.06 0.05 -0.04 2.02 2.16 1c49A4 PRO 15 HG2 0.10 0.01 0.02 -0.04 2.03 2.12 1c49A4 PRO 15 HG3 0.07 0.10 0.05 -0.04 2.03 2.21 1c49A4 PRO 15 HD2 0.17 -0.02 -0.21 -0.04 3.68 3.58 1c49A4 PRO 15 HD3 0.19 0.21 0.20 -0.04 3.65 4.21 1c49A4 HIS 16 H 0.18 0.19 -0.14 -0.55 8.41 8.08 1c49A4 HIS 16 HA 0.01 0.08 0.28 -0.75 4.63 4.25 1c49A4 HIS 16 HB2 0.01 0.03 0.05 -0.04 3.26 3.32 1c49A4 HIS 16 HB3 0.03 0.00 0.06 -0.04 3.20 3.24 1c49A4 HIS 16 HD2 0.00 0.01 -0.03 -0.04 6.97 6.90 1c49A4 HIS 16 HE1 -0.01 0.02 -0.10 -0.04 7.75 7.62 1c49A4 CYS 17 H 0.21 0.24 -0.59 -0.55 8.50 7.80 1c49A4 CYS 17 HA -0.03 0.01 0.40 -0.75 4.58 4.21 1c49A4 CYS 17 HB2 0.05 0.24 0.10 -0.04 2.97 3.32 1c49A4 CYS 17 HB3 0.03 0.04 -0.04 -0.04 2.97 2.96 1c49A4 LYS 18 H 0.01 0.30 -0.41 -0.55 8.42 7.76 1c49A4 LYS 18 HA -0.07 -0.20 0.12 -0.75 4.32 3.42 1c49A4 LYS 18 HB2 -0.00 0.07 0.01 -0.04 1.87 1.90 1c49A4 LYS 18 HB3 -0.01 0.10 0.12 -0.04 1.79 1.96 1c49A4 LYS 18 HG2 -0.03 -0.02 -0.13 -0.04 1.46 1.24 1c49A4 LYS 18 HG3 -0.08 0.00 -0.19 -0.04 1.46 1.15 1c49A4 LYS 18 HD2 -0.07 -0.04 -0.26 -0.04 1.69 1.28 1c49A4 LYS 18 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.55 1c49A4 LYS 18 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1c49A4 LYS 18 HE3 -0.06 0.02 -0.08 -0.04 2.99 2.83 1c49A4 LYS 19 H -0.07 0.48 -0.34 -0.55 8.42 7.94 1c49A4 LYS 19 HA -0.08 0.07 0.44 -0.75 4.32 4.00 1c49A4 LYS 19 HB2 -0.11 0.06 -0.01 -0.04 1.87 1.77 1c49A4 LYS 19 HB3 -0.07 -0.03 0.04 -0.04 1.79 1.69 1c49A4 LYS 19 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.30 1c49A4 LYS 19 HG3 -0.03 0.05 -0.05 -0.04 1.46 1.38 1c49A4 LYS 19 HD2 -0.00 -0.06 -0.11 -0.04 1.69 1.48 1c49A4 LYS 19 HD3 -0.01 -0.03 -0.18 -0.04 1.68 1.42 1c49A4 LYS 19 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.89 1c49A4 LYS 19 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.90 1c49A4 GLU 20 H -0.16 0.18 -0.51 -0.55 8.60 7.57 1c49A4 GLU 20 HA -0.13 0.05 0.57 -0.75 4.29 4.02 1c49A4 GLU 20 HB2 -0.28 0.08 0.26 -0.04 2.09 2.11 1c49A4 GLU 20 HB3 -0.10 -0.03 0.08 -0.04 1.99 1.90 1c49A4 GLU 20 HG2 -0.15 0.01 0.04 -0.04 2.34 2.20 1c49A4 GLU 20 HG3 -0.51 -0.02 -0.02 -0.04 2.34 1.75 1c49A4 THR 21 H -0.05 0.34 0.17 -0.55 8.28 8.18 1c49A4 THR 21 HA -0.02 0.18 0.82 -0.75 4.39 4.62 1c49A4 THR 21 HB 0.05 -0.02 0.01 -0.04 4.32 4.31 1c49A4 THR 21 HG23 0.17 -0.01 -0.09 -0.04 1.22 1.25 1c49A4 GLY 22 H -0.12 0.09 0.11 -0.55 8.43 7.97 1c49A4 GLY 22 HA2 -0.25 0.28 0.36 -0.51 4.01 3.89 1c49A4 GLY 22 HA3 -0.49 0.16 0.92 -0.51 4.01 4.09 1c49A4 TYR 23 H -0.07 0.11 0.02 -0.55 8.29 7.80 1c49A4 TYR 23 HA -0.03 0.22 0.80 -0.75 4.56 4.79 1c49A4 TYR 23 HB2 -0.03 0.03 -0.11 -0.04 3.06 2.90 1c49A4 TYR 23 HB3 -0.03 -0.16 0.05 -0.04 2.98 2.79 1c49A4 TYR 23 HD2 -0.01 -0.06 -0.14 -0.04 7.15 6.89 1c49A4 TYR 23 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.71 1c49A4 PRO 24 HA -0.08 0.41 0.60 -0.51 4.44 4.86 1c49A4 PRO 24 HB2 -0.07 -0.04 0.10 -0.04 2.28 2.23 1c49A4 PRO 24 HB3 0.03 0.06 0.08 -0.04 2.02 2.16 1c49A4 PRO 24 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1c49A4 PRO 24 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 1c49A4 PRO 24 HD2 0.09 0.09 0.19 -0.04 3.68 4.01 1c49A4 PRO 24 HD3 0.01 0.24 0.11 -0.04 3.65 3.97 1c49A4 ASN 25 H -0.03 0.03 -0.62 -0.55 8.53 7.37 1c49A4 ASN 25 HA -0.39 0.14 0.65 -0.75 4.76 4.40 1c49A4 ASN 25 HB2 -0.04 0.04 0.10 -0.04 2.88 2.94 1c49A4 ASN 25 HB3 -0.00 -0.22 0.25 -0.04 2.79 2.77 1c49A4 ASN 25 HD21 -0.01 -0.13 0.05 -0.04 7.03 6.90 1c49A4 ASN 25 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 1c49A4 ALA 26 H -0.44 0.37 0.14 -0.55 8.40 7.92 1c49A4 ALA 26 HA 0.02 0.28 0.88 -0.75 4.34 4.77 1c49A4 ALA 26 HB3 0.00 -0.00 -0.27 -0.04 1.41 1.10 1c49A4 LYS 27 H 0.06 0.42 0.20 -0.55 8.42 8.54 1c49A4 LYS 27 HA 0.13 0.14 0.94 -0.75 4.32 4.77 1c49A4 LYS 27 HB2 0.12 0.05 0.05 -0.04 1.87 2.06 1c49A4 LYS 27 HB3 0.08 0.03 -0.13 -0.04 1.79 1.73 1c49A4 LYS 27 HG2 0.09 0.01 -0.05 -0.04 1.46 1.47 1c49A4 LYS 27 HG3 0.10 -0.04 0.04 -0.04 1.46 1.52 1c49A4 LYS 27 HD2 0.16 0.18 -0.18 -0.04 1.69 1.81 1c49A4 LYS 27 HD3 0.12 -0.14 -0.67 -0.04 1.68 0.95 1c49A4 LYS 27 HE2 0.08 0.01 -0.10 -0.04 2.99 2.94 1c49A4 LYS 27 HE3 0.09 -0.01 -0.05 -0.04 2.99 2.98 1c49A4 CYS 28 H 0.07 0.13 -0.04 -0.55 8.50 8.11 1c49A4 CYS 28 HA 0.02 0.19 0.51 -0.75 4.58 4.55 1c49A4 CYS 28 HB2 0.03 0.04 -0.30 -0.04 2.97 2.69 1c49A4 CYS 28 HB3 0.01 0.07 -0.38 -0.04 2.97 2.64 1c49A4 MET 29 H 0.02 0.72 -0.00 -0.55 8.47 8.66 1c49A4 MET 29 HA 0.02 0.11 0.81 -0.75 4.52 4.70 1c49A4 MET 29 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.12 1c49A4 MET 29 HB3 0.02 0.07 0.19 -0.04 2.03 2.27 1c49A4 MET 29 HG2 0.02 -0.02 0.00 -0.04 2.63 2.60 1c49A4 MET 29 HG3 0.03 -0.03 -0.02 -0.04 2.56 2.50 1c49A4 MET 29 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.07 1c49A4 ASN 30 H 0.01 0.24 0.08 -0.55 8.53 8.31 1c49A4 ASN 30 HA 0.00 0.01 0.34 -0.75 4.76 4.36 1c49A4 ASN 30 HB2 0.01 0.02 -0.46 -0.04 2.88 2.40 1c49A4 ASN 30 HB3 0.00 0.05 0.29 -0.04 2.79 3.09 1c49A4 ASN 30 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 1c49A4 ASN 30 HD22 0.01 0.00 0.02 -0.04 7.74 7.72 1c49A4 ARG 31 H -0.00 0.15 -0.11 -0.55 8.46 7.95 1c49A4 ARG 31 HA -0.01 -0.11 0.37 -0.75 4.34 3.83 1c49A4 ARG 31 HB2 -0.01 0.13 -0.45 -0.04 1.90 1.54 1c49A4 ARG 31 HB3 -0.01 0.10 0.17 -0.04 1.80 2.01 1c49A4 ARG 31 HG2 -0.01 0.00 0.01 -0.04 1.67 1.63 1c49A4 ARG 31 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.61 1c49A4 ARG 31 HD2 -0.01 -0.03 -0.11 -0.04 3.22 3.03 1c49A4 ARG 31 HD3 -0.00 -0.04 -0.27 -0.04 3.22 2.86 1c49A4 LYS 32 H -0.00 0.01 -1.25 -0.55 8.42 6.62 1c49A4 LYS 32 HA -0.02 0.22 0.89 -0.75 4.32 4.66 1c49A4 LYS 32 HB2 -0.00 0.33 0.11 -0.04 1.87 2.26 1c49A4 LYS 32 HB3 -0.00 -0.15 0.11 -0.04 1.79 1.71 1c49A4 LYS 32 HG2 -0.01 0.08 -0.01 -0.04 1.46 1.48 1c49A4 LYS 32 HG3 -0.00 -0.08 0.01 -0.04 1.46 1.35 1c49A4 LYS 32 HD2 -0.02 -0.08 -0.04 -0.04 1.69 1.52 1c49A4 LYS 32 HD3 -0.02 0.06 -0.08 -0.04 1.68 1.60 1c49A4 LYS 32 HE2 -0.02 -0.04 0.06 -0.04 2.99 2.96 1c49A4 LYS 32 HE3 -0.01 0.15 0.06 -0.04 2.99 3.15 1c49A4 CYS 33 H -0.04 0.24 0.05 -0.55 8.50 8.21 1c49A4 CYS 33 HA -0.01 0.10 0.46 -0.75 4.58 4.37 1c49A4 CYS 33 HB2 -0.07 0.01 0.13 -0.04 2.97 2.99 1c49A4 CYS 33 HB3 -0.02 -0.02 -0.10 -0.04 2.97 2.80 1c49A4 LYS 34 H -0.01 0.33 0.20 -0.55 8.42 8.39 1c49A4 LYS 34 HA -0.16 0.21 0.86 -0.75 4.32 4.47 1c49A4 LYS 34 HB2 -0.03 -0.12 0.23 -0.04 1.87 1.91 1c49A4 LYS 34 HB3 -0.31 0.02 0.03 -0.04 1.79 1.48 1c49A4 LYS 34 HG2 -0.06 0.07 -0.21 -0.04 1.46 1.21 1c49A4 LYS 34 HG3 -0.02 0.17 -0.46 -0.04 1.46 1.10 1c49A4 LYS 34 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1c49A4 LYS 34 HD3 0.08 -0.09 -0.01 -0.04 1.68 1.62 1c49A4 LYS 34 HE2 0.00 0.05 -0.05 -0.04 2.99 2.95 1c49A4 LYS 34 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.94 1c49A4 CYS 35 H -0.13 0.23 -0.00 -0.55 8.50 8.05 1c49A4 CYS 35 HA -0.04 0.13 0.87 -0.75 4.58 4.78 1c49A4 CYS 35 HB2 -0.00 0.05 0.05 -0.04 2.97 3.02 1c49A4 CYS 35 HB3 0.02 0.09 -0.07 -0.04 2.97 2.97 1c49A4 PHE 36 H 0.10 0.35 0.27 -0.55 8.34 8.50 1c49A4 PHE 36 HA -0.04 0.16 0.65 -0.75 4.62 4.63 1c49A4 PHE 36 HB2 -0.06 -0.06 0.15 -0.04 3.15 3.14 1c49A4 PHE 36 HB3 -0.08 -0.01 -0.11 -0.04 3.06 2.82 1c49A4 PHE 36 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.21 1c49A4 PHE 36 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1c49A4 PHE 36 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 1c49A4 GLY 37 H 0.06 0.07 0.10 -0.55 8.43 8.11 1c49A4 GLY 37 HA2 -0.23 -0.10 0.34 -0.51 4.01 3.51 1c49A4 GLY 37 HA3 -0.77 0.16 0.40 -0.51 4.01 3.29 1c49A4 ARG 38 H -0.17 0.06 0.01 -0.55 8.46 7.81 1c49A4 ARG 38 HA -0.22 0.14 0.20 -0.75 4.34 3.71 1c49A4 ARG 38 HB2 -0.10 -0.08 -0.50 -0.04 1.90 1.18 1c49A4 ARG 38 HB3 -0.09 -0.04 -0.01 -0.04 1.80 1.62 1c49A4 ARG 38 HG2 -0.18 -0.02 0.21 -0.04 1.67 1.64 1c49A4 ARG 38 HG3 -0.13 0.18 -0.03 -0.04 1.67 1.64 1c49A4 ARG 38 HD2 -0.06 -0.07 -0.01 -0.04 3.22 3.03 1c49A4 ARG 38 HD3 -0.06 -0.03 0.02 -0.04 3.22 3.11