============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 1 0.840 -21.247 0.342 -1.038 -99.200 -91.000 TYR 20 0.840 -7.972 2.940 1.820 -99.200 -91.000 HIS 26 0.900 -4.126 -9.444 8.184 -99.200 -91.000 TYR 27 0.840 -10.427 -9.855 3.319 -99.200 -91.000 TYR 36 0.840 -4.185 -20.733 -3.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tz4A12 TYR 1 HA -0.01 -0.00 0.10 -0.75 4.56 3.89 1tz4A12 TYR 1 HB2 -0.02 -0.05 0.07 -0.04 3.06 3.02 1tz4A12 TYR 1 HB3 -0.02 0.01 0.05 -0.04 2.98 2.98 1tz4A12 TYR 1 HD2 -0.02 -0.02 0.04 -0.04 7.15 7.12 1tz4A12 TYR 1 HE2 -0.01 -0.00 0.01 -0.04 6.85 6.80 1tz4A12 PRO 2 HA -0.23 0.00 0.46 -0.51 4.44 4.16 1tz4A12 PRO 2 HB2 -0.07 0.02 0.08 -0.04 2.28 2.27 1tz4A12 PRO 2 HB3 -0.10 0.01 0.09 -0.04 2.02 1.98 1tz4A12 PRO 2 HG2 -0.03 0.00 0.13 -0.04 2.03 2.09 1tz4A12 PRO 2 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 1tz4A12 PRO 2 HD2 -0.01 0.03 0.11 -0.04 3.68 3.77 1tz4A12 PRO 2 HD3 -0.03 0.22 0.15 -0.04 3.65 3.95 1tz4A12 SER 3 H -0.15 0.16 0.19 -0.55 8.46 8.12 1tz4A12 SER 3 HA -0.03 0.07 0.30 -0.75 4.49 4.09 1tz4A12 SER 3 HB2 -0.00 0.07 -0.36 -0.04 3.95 3.62 1tz4A12 SER 3 HB3 0.01 -0.08 -0.01 -0.04 3.93 3.81 1tz4A12 LYS 4 H -0.03 0.20 0.16 -0.55 8.42 8.19 1tz4A12 LYS 4 HA 0.03 -0.02 0.34 -0.75 4.32 3.92 1tz4A12 LYS 4 HB2 -0.07 -0.06 -0.02 -0.04 1.87 1.68 1tz4A12 LYS 4 HB3 -0.02 0.08 0.19 -0.04 1.79 2.01 1tz4A12 LYS 4 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1tz4A12 LYS 4 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 1tz4A12 LYS 4 HD2 0.17 -0.00 0.05 -0.04 1.69 1.87 1tz4A12 LYS 4 HD3 -0.10 0.01 0.05 -0.04 1.68 1.59 1tz4A12 LYS 4 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1tz4A12 LYS 4 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1tz4A12 PRO 5 HA 0.03 0.20 0.29 -0.51 4.44 4.44 1tz4A12 PRO 5 HB2 0.09 -0.04 -0.05 -0.04 2.28 2.24 1tz4A12 PRO 5 HB3 0.05 0.07 0.01 -0.04 2.02 2.11 1tz4A12 PRO 5 HG2 0.06 -0.06 0.07 -0.04 2.03 2.07 1tz4A12 PRO 5 HG3 0.05 0.08 0.02 -0.04 2.03 2.14 1tz4A12 PRO 5 HD2 0.03 0.06 0.12 -0.04 3.68 3.85 1tz4A12 PRO 5 HD3 0.03 0.07 0.01 -0.04 3.65 3.71 1tz4A12 ASP 6 H 0.05 0.04 -0.05 -0.55 8.40 7.89 1tz4A12 ASP 6 HA 0.07 -0.07 0.29 -0.75 4.63 4.16 1tz4A12 ASP 6 HB2 0.03 0.16 -0.29 -0.04 2.71 2.57 1tz4A12 ASP 6 HB3 0.03 0.01 0.11 -0.04 2.70 2.81 1tz4A12 ASN 7 H 0.17 0.02 -0.03 -0.55 8.53 8.15 1tz4A12 ASN 7 HA 0.04 0.30 0.85 -0.75 4.76 5.20 1tz4A12 ASN 7 HB2 0.06 0.01 -0.03 -0.04 2.88 2.88 1tz4A12 ASN 7 HB3 0.03 -0.18 0.19 -0.04 2.79 2.79 1tz4A12 ASN 7 HD21 -0.02 -0.03 -0.14 -0.04 7.03 6.81 1tz4A12 ASN 7 HD22 -0.02 0.10 0.04 -0.04 7.74 7.83 1tz4A12 PRO 8 HA 0.04 0.10 0.45 -0.51 4.44 4.52 1tz4A12 PRO 8 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 1tz4A12 PRO 8 HB3 0.03 0.07 0.05 -0.04 2.02 2.13 1tz4A12 PRO 8 HG2 0.02 -0.03 0.01 -0.04 2.03 1.98 1tz4A12 PRO 8 HG3 0.02 0.11 0.03 -0.04 2.03 2.15 1tz4A12 PRO 8 HD2 0.02 0.10 0.24 -0.04 3.68 4.00 1tz4A12 PRO 8 HD3 0.03 0.42 0.00 -0.04 3.65 4.07 1tz4A12 GLY 9 H 0.02 0.18 0.06 -0.55 8.43 8.14 1tz4A12 GLY 9 HA2 -0.00 0.11 0.41 -0.51 4.01 4.02 1tz4A12 GLY 9 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1tz4A12 GLU 10 H 0.00 0.28 -0.73 -0.55 8.60 7.61 1tz4A12 GLU 10 HA 0.00 0.18 0.65 -0.75 4.29 4.37 1tz4A12 GLU 10 HB2 0.01 -0.07 -0.06 -0.04 2.09 1.93 1tz4A12 GLU 10 HB3 0.01 0.06 -0.05 -0.04 1.99 1.97 1tz4A12 GLU 10 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 1tz4A12 GLU 10 HG3 0.00 0.02 0.11 -0.04 2.34 2.43 1tz4A12 ASP 11 H -0.00 0.16 -0.30 -0.55 8.40 7.71 1tz4A12 ASP 11 HA -0.00 0.10 0.64 -0.75 4.63 4.61 1tz4A12 ASP 11 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.67 1tz4A12 ASP 11 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 1tz4A12 ALA 12 H -0.01 0.17 -0.07 -0.55 8.40 7.95 1tz4A12 ALA 12 HA -0.01 0.08 0.29 -0.75 4.34 3.94 1tz4A12 ALA 12 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 1tz4A12 PRO 13 HA -0.02 0.04 0.33 -0.51 4.44 4.28 1tz4A12 PRO 13 HB2 -0.01 0.04 0.18 -0.04 2.28 2.45 1tz4A12 PRO 13 HB3 -0.01 0.00 0.11 -0.04 2.02 2.09 1tz4A12 PRO 13 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 1tz4A12 PRO 13 HG3 -0.00 0.12 0.06 -0.04 2.03 2.17 1tz4A12 PRO 13 HD2 -0.01 0.11 0.06 -0.04 3.68 3.81 1tz4A12 PRO 13 HD3 -0.01 0.08 0.01 -0.04 3.65 3.69 1tz4A12 ALA 14 H -0.03 0.70 0.24 -0.55 8.40 8.76 1tz4A12 ALA 14 HA -0.04 0.04 0.45 -0.75 4.34 4.04 1tz4A12 ALA 14 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31 1tz4A12 GLU 15 H -0.08 0.02 0.11 -0.55 8.60 8.10 1tz4A12 GLU 15 HA -0.07 0.29 0.87 -0.75 4.29 4.62 1tz4A12 GLU 15 HB2 -0.06 0.20 0.10 -0.04 2.09 2.30 1tz4A12 GLU 15 HB3 -0.10 -0.05 0.25 -0.04 1.99 2.05 1tz4A12 GLU 15 HG2 -0.06 0.02 0.14 -0.04 2.34 2.40 1tz4A12 GLU 15 HG3 -0.07 -0.00 0.17 -0.04 2.34 2.39 1tz4A12 ASP 16 H -0.18 0.27 0.19 -0.55 8.40 8.13 1tz4A12 ASP 16 HA -0.29 0.11 0.37 -0.75 4.63 4.07 1tz4A12 ASP 16 HB2 -0.65 0.02 0.14 -0.04 2.71 2.18 1tz4A12 ASP 16 HB3 -0.52 0.04 0.11 -0.04 2.70 2.29 1tz4A12 LEU 17 H -0.43 0.16 -0.16 -0.55 8.37 7.39 1tz4A12 LEU 17 HA -0.29 0.02 0.39 -0.75 4.35 3.72 1tz4A12 LEU 17 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 1tz4A12 LEU 17 HB3 -0.12 0.01 0.05 -0.04 1.64 1.53 1tz4A12 LEU 17 HG 0.00 -0.03 -0.13 -0.04 1.64 1.45 1tz4A12 LEU 17 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 1tz4A12 LEU 17 HD23 -0.04 -0.02 -0.31 -0.04 0.89 0.47 1tz4A12 ALA 18 H -0.17 0.52 -0.48 -0.55 8.40 7.72 1tz4A12 ALA 18 HA -0.03 0.06 0.38 -0.75 4.34 4.00 1tz4A12 ALA 18 HB3 -0.05 0.01 0.01 -0.04 1.41 1.34 1tz4A12 GLN 19 H -0.12 0.35 -0.07 -0.55 8.47 8.07 1tz4A12 GLN 19 HA 0.02 0.10 0.65 -0.75 4.36 4.38 1tz4A12 GLN 19 HB2 -0.04 0.02 0.15 -0.04 2.15 2.25 1tz4A12 GLN 19 HB3 0.08 0.01 0.01 -0.04 2.02 2.08 1tz4A12 GLN 19 HG2 0.03 0.01 0.03 -0.04 2.40 2.42 1tz4A12 GLN 19 HG3 0.02 -0.02 0.09 -0.04 2.39 2.44 1tz4A12 GLN 19 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 1tz4A12 GLN 19 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1tz4A12 TYR 20 H -0.01 0.47 -0.06 -0.55 8.29 8.14 1tz4A12 TYR 20 HA -0.02 0.03 0.42 -0.75 4.56 4.24 1tz4A12 TYR 20 HB2 -0.00 0.09 0.20 -0.04 3.06 3.31 1tz4A12 TYR 20 HB3 -0.01 0.01 0.02 -0.04 2.98 2.96 1tz4A12 TYR 20 HD2 -0.01 -0.00 -0.07 -0.04 7.15 7.02 1tz4A12 TYR 20 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1tz4A12 ALA 21 H 0.11 0.66 -0.06 -0.55 8.40 8.57 1tz4A12 ALA 21 HA 0.07 0.00 0.42 -0.75 4.34 4.08 1tz4A12 ALA 21 HB3 0.04 0.04 0.09 -0.04 1.41 1.55 1tz4A12 ALA 22 H 0.07 0.17 -0.67 -0.55 8.40 7.42 1tz4A12 ALA 22 HA 0.07 0.04 0.48 -0.75 4.34 4.18 1tz4A12 ALA 22 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 1tz4A12 ASP 23 H 0.07 0.79 0.13 -0.55 8.40 8.84 1tz4A12 ASP 23 HA 0.06 0.01 0.48 -0.75 4.63 4.43 1tz4A12 ASP 23 HB2 0.04 0.09 0.24 -0.04 2.71 3.04 1tz4A12 ASP 23 HB3 -0.05 -0.02 0.02 -0.04 2.70 2.61 1tz4A12 LEU 24 H 0.05 0.66 -0.13 -0.55 8.37 8.41 1tz4A12 LEU 24 HA 0.07 -0.01 0.47 -0.75 4.35 4.12 1tz4A12 LEU 24 HB2 0.05 0.12 0.15 -0.04 1.64 1.92 1tz4A12 LEU 24 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 1tz4A12 LEU 24 HG -0.03 -0.05 0.02 -0.04 1.64 1.54 1tz4A12 LEU 24 HD13 0.01 0.01 -0.10 -0.04 0.93 0.80 1tz4A12 LEU 24 HD23 0.01 -0.01 0.00 -0.04 0.89 0.86 1tz4A12 ARG 25 H 0.08 0.57 -0.10 -0.55 8.46 8.45 1tz4A12 ARG 25 HA 0.06 -0.04 0.44 -0.75 4.34 4.05 1tz4A12 ARG 25 HB2 0.07 0.15 0.30 -0.04 1.90 2.38 1tz4A12 ARG 25 HB3 0.07 -0.03 0.01 -0.04 1.80 1.81 1tz4A12 ARG 25 HG2 0.04 -0.06 0.08 -0.04 1.67 1.69 1tz4A12 ARG 25 HG3 0.04 0.00 0.03 -0.04 1.67 1.71 1tz4A12 ARG 25 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1tz4A12 ARG 25 HD3 0.04 -0.00 0.05 -0.04 3.22 3.26 1tz4A12 HIS 26 H 0.19 0.52 -0.35 -0.55 8.41 8.22 1tz4A12 HIS 26 HA 0.05 0.05 0.58 -0.75 4.63 4.56 1tz4A12 HIS 26 HB2 0.05 0.05 0.07 -0.04 3.26 3.39 1tz4A12 HIS 26 HB3 0.09 0.06 0.21 -0.04 3.20 3.52 1tz4A12 HIS 26 HD2 0.13 -0.00 -0.19 -0.04 6.97 6.87 1tz4A12 HIS 26 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 1tz4A12 TYR 27 H 0.32 0.78 0.17 -0.55 8.29 9.01 1tz4A12 TYR 27 HA 0.04 0.00 0.44 -0.75 4.56 4.29 1tz4A12 TYR 27 HB2 0.05 0.20 0.21 -0.04 3.06 3.48 1tz4A12 TYR 27 HB3 0.02 -0.00 0.11 -0.04 2.98 3.07 1tz4A12 TYR 27 HD2 0.05 -0.00 0.01 -0.04 7.15 7.17 1tz4A12 TYR 27 HE2 0.01 0.00 -0.01 -0.04 6.85 6.82 1tz4A12 ILE 28 H 0.14 0.77 -0.05 -0.55 8.25 8.56 1tz4A12 ILE 28 HA 0.04 -0.03 0.39 -0.75 4.18 3.82 1tz4A12 ILE 28 HB 0.07 0.23 0.12 -0.04 1.89 2.28 1tz4A12 ILE 28 HG13 0.07 -0.04 0.04 -0.04 1.21 1.24 1tz4A12 ILE 28 HG23 0.03 0.03 -0.07 -0.04 0.93 0.89 1tz4A12 ILE 28 HD13 0.05 -0.00 -0.02 -0.04 0.88 0.87 1tz4A12 ILE 28 HG12 0.05 -0.02 0.03 -0.04 1.49 1.51 1tz4A12 ASN 29 H -0.02 0.35 -0.33 -0.55 8.53 7.99 1tz4A12 ASN 29 HA -0.05 -0.02 0.44 -0.75 4.76 4.37 1tz4A12 ASN 29 HB2 -0.06 0.30 0.27 -0.04 2.88 3.34 1tz4A12 ASN 29 HB3 -0.16 0.01 0.02 -0.04 2.79 2.62 1tz4A12 ASN 29 HD21 -0.07 0.00 0.02 -0.04 7.03 6.94 1tz4A12 ASN 29 HD22 -0.03 -0.04 0.03 -0.04 7.74 7.66 1tz4A12 LEU 30 H -0.14 0.44 -0.28 -0.55 8.37 7.84 1tz4A12 LEU 30 HA -0.16 0.08 0.65 -0.75 4.35 4.18 1tz4A12 LEU 30 HB2 -0.18 0.09 0.20 -0.04 1.64 1.71 1tz4A12 LEU 30 HB3 -0.22 -0.05 -0.01 -0.04 1.64 1.32 1tz4A12 LEU 30 HG -0.30 0.01 -0.03 -0.04 1.64 1.29 1tz4A12 LEU 30 HD13 0.11 -0.03 -0.05 -0.04 0.93 0.92 1tz4A12 LEU 30 HD23 -0.08 -0.00 0.01 -0.04 0.89 0.78 1tz4A12 ILE 31 H -0.15 0.75 0.12 -0.55 8.25 8.41 1tz4A12 ILE 31 HA -0.15 0.03 0.42 -0.75 4.18 3.73 1tz4A12 ILE 31 HB -0.07 0.07 0.14 -0.04 1.89 1.99 1tz4A12 ILE 31 HG13 -0.20 -0.01 0.00 -0.04 1.21 0.96 1tz4A12 ILE 31 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1tz4A12 ILE 31 HD13 -0.44 -0.02 -0.03 -0.04 0.88 0.35 1tz4A12 ILE 31 HG12 -0.10 -0.04 -0.00 -0.04 1.49 1.31 1tz4A12 THR 32 H -0.08 0.81 0.04 -0.55 8.28 8.51 1tz4A12 THR 32 HA -0.26 -0.04 0.36 -0.75 4.39 3.70 1tz4A12 THR 32 HB 0.01 0.08 0.12 -0.04 4.32 4.50 1tz4A12 THR 32 HG23 -0.05 0.00 -0.03 -0.04 1.22 1.11 1tz4A12 ARG 33 H -0.13 0.25 -0.52 -0.55 8.46 7.50 1tz4A12 ARG 33 HA -0.15 0.09 0.51 -0.75 4.34 4.04 1tz4A12 ARG 33 HB2 -0.09 0.04 0.11 -0.04 1.90 1.93 1tz4A12 ARG 33 HB3 -0.10 0.05 0.16 -0.04 1.80 1.87 1tz4A12 ARG 33 HG2 -0.08 0.01 0.13 -0.04 1.67 1.70 1tz4A12 ARG 33 HG3 -0.07 -0.05 0.04 -0.04 1.67 1.55 1tz4A12 ARG 33 HD2 -0.06 0.01 0.08 -0.04 3.22 3.22 1tz4A12 ARG 33 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.14 1tz4A12 GLN 34 H -0.23 0.23 -0.73 -0.55 8.47 7.19 1tz4A12 GLN 34 HA -0.11 0.05 0.73 -0.75 4.36 4.28 1tz4A12 GLN 34 HB2 -0.11 0.08 -0.10 -0.04 2.15 1.98 1tz4A12 GLN 34 HB3 -0.14 0.00 0.11 -0.04 2.02 1.95 1tz4A12 GLN 34 HG2 -0.10 -0.08 -0.07 -0.04 2.40 2.11 1tz4A12 GLN 34 HG3 -0.09 -0.04 -0.27 -0.04 2.39 1.96 1tz4A12 GLN 34 HE21 -0.06 -0.05 -0.02 -0.04 6.97 6.81 1tz4A12 GLN 34 HE22 -0.05 -0.03 0.02 -0.04 7.69 7.59 1tz4A12 ARG 35 H -0.24 0.68 0.22 -0.55 8.46 8.57 1tz4A12 ARG 35 HA -0.08 0.06 0.58 -0.75 4.34 4.15 1tz4A12 ARG 35 HB2 -0.11 0.09 0.13 -0.04 1.90 1.97 1tz4A12 ARG 35 HB3 -0.24 0.02 0.12 -0.04 1.80 1.66 1tz4A12 ARG 35 HG2 0.07 -0.04 0.12 -0.04 1.67 1.78 1tz4A12 ARG 35 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 1tz4A12 ARG 35 HD2 0.19 0.03 0.01 -0.04 3.22 3.41 1tz4A12 ARG 35 HD3 0.29 -0.03 0.05 -0.04 3.22 3.49 1tz4A12 TYR 36 H 0.13 0.05 0.05 -0.55 8.29 7.97 1tz4A12 TYR 36 HA -0.01 0.03 0.18 -0.75 4.56 4.00 1tz4A12 TYR 36 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 1tz4A12 TYR 36 HB3 -0.01 -0.02 0.09 -0.04 2.98 3.00 1tz4A12 TYR 36 HD2 -0.01 -0.02 0.02 -0.04 7.15 7.10 1tz4A12 TYR 36 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77