============================================================================= 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 -3.684 4.481 5.454 -99.200 -91.000 HIS 13 0.900 0.184 2.565 -5.236 -99.200 -91.000 TYR 20 0.840 -12.002 -1.054 -0.834 -99.200 -91.000 PHE 33 1.000 -5.361 -6.959 3.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c49A3 THR 4 HA 0.02 -0.07 0.17 -0.75 4.39 3.75 1c49A3 THR 4 HB 0.02 0.00 0.19 -0.04 4.32 4.49 1c49A3 THR 4 HG23 0.05 0.01 0.10 -0.04 1.22 1.35 1c49A3 ILE 5 H 0.00 -0.03 0.12 -0.55 8.25 7.79 1c49A3 ILE 5 HA -0.04 0.07 0.41 -0.75 4.18 3.87 1c49A3 ILE 5 HB -0.14 -0.09 -0.09 -0.04 1.89 1.53 1c49A3 ILE 5 HG12 -0.48 0.03 0.03 -0.04 1.49 1.03 1c49A3 ILE 5 HG13 -0.02 0.00 0.08 -0.04 1.21 1.23 1c49A3 ILE 5 HG23 -0.20 0.02 0.02 -0.04 0.93 0.72 1c49A3 ILE 5 HD13 0.05 -0.04 0.10 -0.04 0.88 0.95 1c49A3 SER 6 H -0.06 0.10 0.04 -0.55 8.46 8.00 1c49A3 SER 6 HA -0.02 0.33 0.87 -0.75 4.49 4.92 1c49A3 SER 6 HB2 -0.02 -0.08 0.16 -0.04 3.95 3.98 1c49A3 SER 6 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1c49A3 CYS 7 H -0.01 0.14 -0.11 -0.55 8.50 7.96 1c49A3 CYS 7 HA -0.01 0.24 0.87 -0.75 4.58 4.92 1c49A3 CYS 7 HB2 0.01 -0.09 0.03 -0.04 2.97 2.87 1c49A3 CYS 7 HB3 -0.03 0.09 -0.28 -0.04 2.97 2.71 1c49A3 THR 8 H 0.01 0.17 0.13 -0.55 8.28 8.03 1c49A3 THR 8 HA 0.01 0.18 0.81 -0.75 4.39 4.63 1c49A3 THR 8 HB 0.00 0.06 -0.07 -0.04 4.32 4.27 1c49A3 THR 8 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.15 1c49A3 ASN 9 H 0.02 0.09 -0.00 -0.55 8.53 8.09 1c49A3 ASN 9 HA 0.03 0.22 0.71 -0.75 4.76 4.97 1c49A3 ASN 9 HB2 0.01 0.11 -0.22 -0.04 2.88 2.74 1c49A3 ASN 9 HB3 0.02 -0.13 0.07 -0.04 2.79 2.70 1c49A3 ASN 9 HD21 0.00 0.04 0.01 -0.04 7.03 7.05 1c49A3 ASN 9 HD22 -0.00 0.05 0.05 -0.04 7.74 7.80 1c49A3 GLU 10 H 0.05 0.30 0.18 -0.55 8.60 8.59 1c49A3 GLU 10 HA 0.09 0.04 0.36 -0.75 4.29 4.03 1c49A3 GLU 10 HB2 0.14 0.19 0.10 -0.04 2.09 2.49 1c49A3 GLU 10 HB3 0.07 -0.06 0.22 -0.04 1.99 2.18 1c49A3 GLU 10 HG2 0.06 0.00 0.17 -0.04 2.34 2.53 1c49A3 GLU 10 HG3 0.12 -0.04 -0.01 -0.04 2.34 2.37 1c49A3 LYS 11 H 0.08 0.02 -0.48 -0.55 8.42 7.48 1c49A3 LYS 11 HA 0.15 0.14 0.46 -0.75 4.32 4.32 1c49A3 LYS 11 HB2 -0.06 0.02 0.07 -0.04 1.87 1.86 1c49A3 LYS 11 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.73 1c49A3 LYS 11 HG2 -0.06 0.00 0.02 -0.04 1.46 1.38 1c49A3 LYS 11 HG3 -0.24 0.03 0.05 -0.04 1.46 1.26 1c49A3 LYS 11 HD2 -0.08 0.03 -0.01 -0.04 1.69 1.59 1c49A3 LYS 11 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1c49A3 LYS 11 HE2 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1c49A3 LYS 11 HE3 -0.01 0.00 -0.17 -0.04 2.99 2.78 1c49A3 GLN 12 H 0.07 0.31 -0.25 -0.55 8.47 8.06 1c49A3 GLN 12 HA 0.05 0.12 0.45 -0.75 4.36 4.23 1c49A3 GLN 12 HB2 0.03 0.04 0.15 -0.04 2.15 2.33 1c49A3 GLN 12 HB3 0.01 0.05 0.00 -0.04 2.02 2.04 1c49A3 GLN 12 HG2 0.01 0.08 0.06 -0.04 2.40 2.51 1c49A3 GLN 12 HG3 0.02 -0.02 0.00 -0.04 2.39 2.35 1c49A3 GLN 12 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1c49A3 GLN 12 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1c49A3 CYS 13 H 0.14 0.24 -0.50 -0.55 8.50 7.83 1c49A3 CYS 13 HA 0.13 0.15 0.71 -0.75 4.58 4.82 1c49A3 CYS 13 HB2 0.07 0.10 -0.09 -0.04 2.97 3.01 1c49A3 CYS 13 HB3 0.13 -0.00 0.04 -0.04 2.97 3.09 1c49A3 TYR 14 H 0.30 0.26 -0.40 -0.55 8.29 7.90 1c49A3 TYR 14 HA 0.06 0.20 0.51 -0.75 4.56 4.57 1c49A3 TYR 14 HB2 0.03 0.25 0.24 -0.04 3.06 3.53 1c49A3 TYR 14 HB3 0.03 -0.04 -0.00 -0.04 2.98 2.93 1c49A3 TYR 14 HD2 0.03 0.08 0.10 -0.04 7.15 7.31 1c49A3 TYR 14 HE2 0.01 -0.05 -0.08 -0.04 6.85 6.68 1c49A3 PRO 15 HA 0.10 0.08 0.40 -0.51 4.44 4.51 1c49A3 PRO 15 HB2 0.08 0.05 -0.03 -0.04 2.28 2.35 1c49A3 PRO 15 HB3 0.08 0.02 0.04 -0.04 2.02 2.13 1c49A3 PRO 15 HG2 0.10 0.12 -0.04 -0.04 2.03 2.17 1c49A3 PRO 15 HG3 0.08 0.03 0.03 -0.04 2.03 2.13 1c49A3 PRO 15 HD2 0.17 0.05 -0.45 -0.04 3.68 3.41 1c49A3 PRO 15 HD3 0.21 0.19 0.13 -0.04 3.65 4.13 1c49A3 HIS 16 H 0.18 0.13 -0.82 -0.55 8.41 7.36 1c49A3 HIS 16 HA 0.03 0.12 0.48 -0.75 4.63 4.51 1c49A3 HIS 16 HB2 0.04 0.08 0.13 -0.04 3.26 3.47 1c49A3 HIS 16 HB3 0.03 0.03 0.15 -0.04 3.20 3.37 1c49A3 HIS 16 HD2 0.02 0.04 -0.06 -0.04 6.97 6.93 1c49A3 HIS 16 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1c49A3 CYS 17 H 0.09 0.58 0.05 -0.55 8.50 8.68 1c49A3 CYS 17 HA -0.08 0.02 0.48 -0.75 4.58 4.24 1c49A3 CYS 17 HB2 0.02 0.25 0.16 -0.04 2.97 3.35 1c49A3 CYS 17 HB3 0.05 -0.13 0.11 -0.04 2.97 2.95 1c49A3 LYS 18 H 0.03 0.40 -0.31 -0.55 8.42 7.99 1c49A3 LYS 18 HA 0.00 -0.20 0.21 -0.75 4.32 3.58 1c49A3 LYS 18 HB2 0.04 0.26 0.01 -0.04 1.87 2.14 1c49A3 LYS 18 HB3 0.04 -0.00 -0.03 -0.04 1.79 1.76 1c49A3 LYS 18 HG2 0.01 0.02 -0.16 -0.04 1.46 1.30 1c49A3 LYS 18 HG3 -0.02 -0.06 -0.13 -0.04 1.46 1.21 1c49A3 LYS 18 HD2 0.03 -0.06 -0.09 -0.04 1.69 1.54 1c49A3 LYS 18 HD3 0.07 -0.00 -0.09 -0.04 1.68 1.62 1c49A3 LYS 18 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1c49A3 LYS 18 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.90 1c49A3 LYS 19 H 0.01 0.31 -0.50 -0.55 8.42 7.69 1c49A3 LYS 19 HA -0.01 0.06 0.44 -0.75 4.32 4.06 1c49A3 LYS 19 HB2 0.02 0.30 0.18 -0.04 1.87 2.33 1c49A3 LYS 19 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1c49A3 LYS 19 HG2 0.02 -0.09 -0.06 -0.04 1.46 1.29 1c49A3 LYS 19 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 1c49A3 LYS 19 HD2 0.01 0.03 0.06 -0.04 1.69 1.74 1c49A3 LYS 19 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1c49A3 LYS 19 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 1c49A3 LYS 19 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1c49A3 GLU 20 H -0.06 0.08 -0.68 -0.55 8.60 7.40 1c49A3 GLU 20 HA -0.07 0.07 0.57 -0.75 4.29 4.10 1c49A3 GLU 20 HB2 -0.11 -0.03 0.33 -0.04 2.09 2.23 1c49A3 GLU 20 HB3 -0.08 -0.05 0.04 -0.04 1.99 1.87 1c49A3 GLU 20 HG2 -0.29 0.04 -0.01 -0.04 2.34 2.04 1c49A3 GLU 20 HG3 -0.44 -0.09 -0.07 -0.04 2.34 1.70 1c49A3 THR 21 H 0.01 0.32 0.18 -0.55 8.28 8.24 1c49A3 THR 21 HA 0.01 0.22 0.86 -0.75 4.39 4.72 1c49A3 THR 21 HB 0.04 0.01 -0.03 -0.04 4.32 4.31 1c49A3 THR 21 HG23 0.12 -0.03 -0.01 -0.04 1.22 1.26 1c49A3 GLY 22 H 0.00 0.15 0.13 -0.55 8.43 8.17 1c49A3 GLY 22 HA2 -0.07 0.20 0.40 -0.51 4.01 4.03 1c49A3 GLY 22 HA3 -0.14 0.14 0.87 -0.51 4.01 4.37 1c49A3 TYR 23 H 0.05 0.28 -0.13 -0.55 8.29 7.94 1c49A3 TYR 23 HA -0.01 0.23 0.85 -0.75 4.56 4.87 1c49A3 TYR 23 HB2 -0.02 -0.06 -0.06 -0.04 3.06 2.89 1c49A3 TYR 23 HB3 -0.01 -0.03 -0.13 -0.04 2.98 2.77 1c49A3 TYR 23 HD2 -0.00 -0.09 -0.12 -0.04 7.15 6.89 1c49A3 TYR 23 HE2 0.00 -0.03 -0.01 -0.04 6.85 6.77 1c49A3 PRO 24 HA -0.08 0.24 0.53 -0.51 4.44 4.62 1c49A3 PRO 24 HB2 -0.06 -0.00 -0.02 -0.04 2.28 2.16 1c49A3 PRO 24 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 1c49A3 PRO 24 HG2 0.04 0.01 0.07 -0.04 2.03 2.10 1c49A3 PRO 24 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 1c49A3 PRO 24 HD2 0.11 0.11 0.20 -0.04 3.68 4.06 1c49A3 PRO 24 HD3 -0.04 0.26 0.01 -0.04 3.65 3.83 1c49A3 ASN 25 H 0.03 0.12 -0.11 -0.55 8.53 8.03 1c49A3 ASN 25 HA -0.21 0.02 0.37 -0.75 4.76 4.18 1c49A3 ASN 25 HB2 0.06 0.01 0.08 -0.04 2.88 2.99 1c49A3 ASN 25 HB3 0.03 -0.05 0.03 -0.04 2.79 2.76 1c49A3 ASN 25 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 1c49A3 ASN 25 HD22 -0.06 -0.00 -0.01 -0.04 7.74 7.63 1c49A3 ALA 26 H -0.30 0.18 0.35 -0.55 8.40 8.08 1c49A3 ALA 26 HA 0.09 0.11 0.87 -0.75 4.34 4.66 1c49A3 ALA 26 HB3 -0.03 0.06 -0.05 -0.04 1.41 1.35 1c49A3 LYS 27 H 0.10 0.42 0.23 -0.55 8.42 8.61 1c49A3 LYS 27 HA 0.03 0.12 0.95 -0.75 4.32 4.66 1c49A3 LYS 27 HB2 0.14 -0.01 0.03 -0.04 1.87 1.99 1c49A3 LYS 27 HB3 0.06 0.02 -0.02 -0.04 1.79 1.81 1c49A3 LYS 27 HG2 0.29 -0.05 -0.32 -0.04 1.46 1.35 1c49A3 LYS 27 HG3 0.21 0.03 -0.15 -0.04 1.46 1.51 1c49A3 LYS 27 HD2 -0.06 0.09 -0.03 -0.04 1.69 1.64 1c49A3 LYS 27 HD3 -0.21 -0.03 -0.56 -0.04 1.68 0.84 1c49A3 LYS 27 HE2 -0.63 -0.00 -0.12 -0.04 2.99 2.20 1c49A3 LYS 27 HE3 -0.24 -0.01 -0.09 -0.04 2.99 2.60 1c49A3 CYS 28 H 0.05 0.10 0.09 -0.55 8.50 8.19 1c49A3 CYS 28 HA 0.04 0.51 0.92 -0.75 4.58 5.29 1c49A3 CYS 28 HB2 0.05 0.05 -0.35 -0.04 2.97 2.68 1c49A3 CYS 28 HB3 0.04 -0.17 -0.42 -0.04 2.97 2.39 1c49A3 MET 29 H 0.03 0.65 0.22 -0.55 8.47 8.83 1c49A3 MET 29 HA 0.02 0.10 0.75 -0.75 4.52 4.64 1c49A3 MET 29 HB2 0.02 0.04 -0.08 -0.04 2.15 2.09 1c49A3 MET 29 HB3 0.03 0.03 -0.09 -0.04 2.03 1.96 1c49A3 MET 29 HG2 0.05 -0.06 -0.35 -0.04 2.63 2.22 1c49A3 MET 29 HG3 0.04 0.08 0.02 -0.04 2.56 2.66 1c49A3 MET 29 HE3 0.04 0.02 -0.08 -0.04 2.10 2.03 1c49A3 ASN 30 H 0.01 0.14 0.11 -0.55 8.53 8.25 1c49A3 ASN 30 HA 0.01 0.01 0.34 -0.75 4.76 4.36 1c49A3 ASN 30 HB2 0.01 -0.08 -0.15 -0.04 2.88 2.62 1c49A3 ASN 30 HB3 0.01 0.15 0.10 -0.04 2.79 3.01 1c49A3 ASN 30 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1c49A3 ASN 30 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1c49A3 ARG 31 H 0.01 0.03 -0.21 -0.55 8.46 7.74 1c49A3 ARG 31 HA -0.00 0.02 0.38 -0.75 4.34 3.99 1c49A3 ARG 31 HB2 0.00 0.24 -0.02 -0.04 1.90 2.08 1c49A3 ARG 31 HB3 -0.01 -0.05 0.27 -0.04 1.80 1.97 1c49A3 ARG 31 HG2 -0.00 0.01 -0.06 -0.04 1.67 1.58 1c49A3 ARG 31 HG3 0.00 0.02 -0.05 -0.04 1.67 1.59 1c49A3 ARG 31 HD2 0.00 -0.00 -0.09 -0.04 3.22 3.09 1c49A3 ARG 31 HD3 0.00 -0.25 -0.25 -0.04 3.22 2.68 1c49A3 LYS 32 H 0.01 -0.02 -0.29 -0.55 8.42 7.57 1c49A3 LYS 32 HA 0.01 0.23 0.78 -0.75 4.32 4.58 1c49A3 LYS 32 HB2 0.01 0.27 -0.13 -0.04 1.87 1.99 1c49A3 LYS 32 HB3 0.02 -0.17 -0.03 -0.04 1.79 1.58 1c49A3 LYS 32 HG2 0.02 -0.11 0.01 -0.04 1.46 1.33 1c49A3 LYS 32 HG3 0.01 0.22 0.05 -0.04 1.46 1.71 1c49A3 LYS 32 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.55 1c49A3 LYS 32 HD3 0.01 -0.07 -0.04 -0.04 1.68 1.54 1c49A3 LYS 32 HE2 0.01 -0.04 0.00 -0.04 2.99 2.91 1c49A3 LYS 32 HE3 0.01 0.16 0.01 -0.04 2.99 3.12 1c49A3 CYS 33 H 0.02 0.20 0.03 -0.55 8.50 8.20 1c49A3 CYS 33 HA 0.06 0.19 0.87 -0.75 4.58 4.94 1c49A3 CYS 33 HB2 0.01 -0.01 0.13 -0.04 2.97 3.06 1c49A3 CYS 33 HB3 0.17 0.03 0.01 -0.04 2.97 3.14 1c49A3 LYS 34 H 0.08 0.54 0.26 -0.55 8.42 8.74 1c49A3 LYS 34 HA 0.04 0.17 0.76 -0.75 4.32 4.53 1c49A3 LYS 34 HB2 0.06 0.05 0.04 -0.04 1.87 1.98 1c49A3 LYS 34 HB3 0.12 -0.07 -0.02 -0.04 1.79 1.77 1c49A3 LYS 34 HG2 -0.11 0.05 -0.04 -0.04 1.46 1.33 1c49A3 LYS 34 HG3 -0.03 0.02 0.09 -0.04 1.46 1.50 1c49A3 LYS 34 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 1c49A3 LYS 34 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 1c49A3 LYS 34 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1c49A3 LYS 34 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1c49A3 CYS 35 H -0.02 0.21 0.18 -0.55 8.50 8.32 1c49A3 CYS 35 HA 0.07 0.26 1.02 -0.75 4.58 5.18 1c49A3 CYS 35 HB2 -0.03 0.01 0.18 -0.04 2.97 3.09 1c49A3 CYS 35 HB3 0.01 -0.01 0.08 -0.04 2.97 3.01 1c49A3 PHE 36 H 0.18 0.68 0.18 -0.55 8.34 8.83 1c49A3 PHE 36 HA -0.11 0.18 0.59 -0.75 4.62 4.53 1c49A3 PHE 36 HB2 -0.09 0.13 -0.03 -0.04 3.15 3.12 1c49A3 PHE 36 HB3 -0.12 -0.02 0.10 -0.04 3.06 2.98 1c49A3 PHE 36 HD2 -0.06 -0.02 -0.16 -0.04 7.28 7.00 1c49A3 PHE 36 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.19 1c49A3 PHE 36 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 1c49A3 GLY 37 H -0.16 0.06 -0.69 -0.55 8.43 7.09 1c49A3 GLY 37 HA2 -2.00 0.01 0.24 -0.51 4.01 1.75 1c49A3 GLY 37 HA3 -0.53 0.01 0.18 -0.51 4.01 3.16 1c49A3 ARG 38 H -0.26 0.15 -0.75 -0.55 8.46 7.05 1c49A3 ARG 38 HA -0.16 0.18 0.38 -0.75 4.34 3.99 1c49A3 ARG 38 HB2 -0.13 -0.05 -0.38 -0.04 1.90 1.31 1c49A3 ARG 38 HB3 -0.10 -0.02 -0.02 -0.04 1.80 1.62 1c49A3 ARG 38 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 1c49A3 ARG 38 HG3 -0.08 0.09 0.14 -0.04 1.67 1.78 1c49A3 ARG 38 HD2 -0.01 0.07 -0.02 -0.04 3.22 3.22 1c49A3 ARG 38 HD3 -0.04 -0.05 -0.11 -0.04 3.22 2.99