============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 20 0.900 -34.483 -9.894 4.443 -99.200 -91.000 PHE 21 1.000 -26.374 -7.297 3.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z5hT1 ILE 66 HA -0.00 0.07 0.17 -0.75 4.18 3.67 2z5hT1 ILE 66 HB -0.00 0.02 -0.05 -0.04 1.89 1.82 2z5hT1 ILE 66 HG12 -0.00 0.08 0.04 -0.04 1.49 1.56 2z5hT1 ILE 66 HG13 -0.00 -0.08 0.09 -0.04 1.21 1.18 2z5hT1 ILE 66 HG23 -0.00 0.03 0.05 -0.04 0.93 0.96 2z5hT1 ILE 66 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.86 2z5hT1 GLN 67 H -0.00 -0.18 0.28 -0.55 8.47 8.02 2z5hT1 GLN 67 HA -0.00 0.13 0.57 -0.75 4.36 4.30 2z5hT1 GLN 67 HB2 -0.00 0.07 0.11 -0.04 2.15 2.29 2z5hT1 GLN 67 HB3 -0.00 0.15 -0.34 -0.04 2.02 1.79 2z5hT1 GLN 67 HG2 -0.00 0.07 -0.07 -0.04 2.40 2.36 2z5hT1 GLN 67 HG3 -0.00 -0.22 0.01 -0.04 2.39 2.14 2z5hT1 GLN 67 HE21 -0.00 0.04 -0.09 -0.04 6.97 6.87 2z5hT1 GLN 67 HE22 -0.00 -0.03 -0.08 -0.04 7.69 7.54 2z5hT1 LYS 68 H -0.00 0.22 0.21 -0.55 8.42 8.29 2z5hT1 LYS 68 HA -0.00 0.21 0.62 -0.75 4.32 4.39 2z5hT1 LYS 68 HB2 -0.00 0.04 0.14 -0.04 1.87 2.00 2z5hT1 LYS 68 HB3 -0.00 0.01 0.04 -0.04 1.79 1.79 2z5hT1 LYS 68 HG2 -0.00 0.04 0.07 -0.04 1.46 1.53 2z5hT1 LYS 68 HG3 -0.00 0.03 0.02 -0.04 1.46 1.46 2z5hT1 LYS 68 HD2 -0.00 -0.06 0.21 -0.04 1.69 1.80 2z5hT1 LYS 68 HD3 -0.00 0.03 0.09 -0.04 1.68 1.75 2z5hT1 LYS 68 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2z5hT1 LYS 68 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 2z5hT1 LYS 69 H -0.00 -0.43 0.18 -0.55 8.42 7.62 2z5hT1 LYS 69 HA -0.00 0.17 0.70 -0.75 4.32 4.43 2z5hT1 LYS 69 HB2 -0.00 0.07 0.03 -0.04 1.87 1.93 2z5hT1 LYS 69 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.81 2z5hT1 LYS 69 HG2 -0.00 -0.67 0.30 -0.04 1.46 1.04 2z5hT1 LYS 69 HG3 -0.00 -0.15 0.09 -0.04 1.46 1.36 2z5hT1 LYS 69 HD2 -0.00 -0.20 -0.22 -0.04 1.69 1.22 2z5hT1 LYS 69 HD3 -0.00 -0.11 0.08 -0.04 1.68 1.62 2z5hT1 LYS 69 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 2z5hT1 LYS 69 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2z5hT1 ARG 70 H -0.00 0.15 -0.38 -0.55 8.46 7.68 2z5hT1 ARG 70 HA -0.00 0.09 0.31 -0.75 4.34 3.99 2z5hT1 ARG 70 HB2 -0.00 0.16 -0.08 -0.04 1.90 1.94 2z5hT1 ARG 70 HB3 -0.00 0.06 0.07 -0.04 1.80 1.89 2z5hT1 ARG 70 HG2 0.00 0.07 0.03 -0.04 1.67 1.73 2z5hT1 ARG 70 HG3 0.00 -0.01 0.08 -0.04 1.67 1.70 2z5hT1 ARG 70 HD2 0.00 0.01 -0.01 -0.04 3.22 3.17 2z5hT1 ARG 70 HD3 -0.00 -0.08 -0.01 -0.04 3.22 3.08 2z5hT1 GLN 71 H -0.00 0.03 -2.22 -0.55 8.47 5.74 2z5hT1 GLN 71 HA -0.00 -0.02 0.61 -0.75 4.36 4.20 2z5hT1 GLN 71 HB2 -0.00 0.17 -0.11 -0.04 2.15 2.17 2z5hT1 GLN 71 HB3 -0.00 -0.03 0.05 -0.04 2.02 2.00 2z5hT1 GLN 71 HG2 -0.00 0.03 -0.55 -0.04 2.40 1.84 2z5hT1 GLN 71 HG3 -0.00 0.05 -0.66 -0.04 2.39 1.74 2z5hT1 GLN 71 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 2z5hT1 GLN 71 HE22 -0.00 -0.07 -0.03 -0.04 7.69 7.55 2z5hT1 ASN 72 H -0.00 1.59 0.58 -0.55 8.53 10.15 2z5hT1 ASN 72 HA -0.00 0.03 0.60 -0.75 4.76 4.63 2z5hT1 ASN 72 HB2 -0.00 -0.02 0.29 -0.04 2.88 3.11 2z5hT1 ASN 72 HB3 -0.00 -0.03 -0.02 -0.04 2.79 2.70 2z5hT1 ASN 72 HD21 -0.00 0.01 0.08 -0.04 7.03 7.08 2z5hT1 ASN 72 HD22 -0.00 -0.01 0.21 -0.04 7.74 7.90 2z5hT1 LYS 73 H -0.00 -0.15 -0.81 -0.55 8.42 6.91 2z5hT1 LYS 73 HA -0.00 0.22 0.80 -0.75 4.32 4.58 2z5hT1 LYS 73 HB2 0.00 0.08 -0.05 -0.04 1.87 1.86 2z5hT1 LYS 73 HB3 0.00 -0.02 -0.11 -0.04 1.79 1.61 2z5hT1 LYS 73 HG2 0.00 0.04 -0.23 -0.04 1.46 1.23 2z5hT1 LYS 73 HG3 0.00 -0.03 -0.16 -0.04 1.46 1.23 2z5hT1 LYS 73 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 2z5hT1 LYS 73 HD3 0.00 0.00 -0.06 -0.04 1.68 1.59 2z5hT1 LYS 73 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2z5hT1 LYS 73 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.88 2z5hT1 ASP 74 H -0.00 0.00 -0.00 -0.55 8.40 7.85 2z5hT1 ASP 74 HA 0.00 0.13 0.50 -0.75 4.63 4.51 2z5hT1 ASP 74 HB2 -0.00 -0.00 0.16 -0.04 2.71 2.83 2z5hT1 ASP 74 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 2z5hT1 LEU 75 H -0.00 0.75 0.11 -0.55 8.37 8.68 2z5hT1 LEU 75 HA -0.00 0.13 0.65 -0.75 4.35 4.37 2z5hT1 LEU 75 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 2z5hT1 LEU 75 HB3 -0.00 0.08 0.07 -0.04 1.64 1.74 2z5hT1 LEU 75 HG -0.00 0.01 -0.10 -0.04 1.64 1.51 2z5hT1 LEU 75 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 2z5hT1 LEU 75 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2z5hT1 ILE 76 H -0.00 0.17 -0.33 -0.55 8.25 7.54 2z5hT1 ILE 76 HA -0.00 0.15 0.77 -0.75 4.18 4.33 2z5hT1 ILE 76 HB -0.00 0.11 0.01 -0.04 1.89 1.97 2z5hT1 ILE 76 HG12 -0.00 -0.05 -0.06 -0.04 1.49 1.33 2z5hT1 ILE 76 HG13 -0.00 0.08 -0.11 -0.04 1.21 1.14 2z5hT1 ILE 76 HG23 -0.00 -0.00 0.04 -0.04 0.93 0.92 2z5hT1 ILE 76 HD13 -0.00 0.00 0.05 -0.04 0.88 0.89 2z5hT1 GLU 77 H -0.00 0.48 -0.17 -0.55 8.60 8.37 2z5hT1 GLU 77 HA 0.01 0.04 0.47 -0.75 4.29 4.05 2z5hT1 GLU 77 HB2 0.00 0.01 0.36 -0.04 2.09 2.42 2z5hT1 GLU 77 HB3 0.00 0.02 -0.15 -0.04 1.99 1.82 2z5hT1 GLU 77 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2z5hT1 GLU 77 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 2z5hT1 LEU 78 H -0.00 0.40 -0.39 -0.55 8.37 7.83 2z5hT1 LEU 78 HA -0.00 0.14 0.60 -0.75 4.35 4.33 2z5hT1 LEU 78 HB2 -0.01 0.06 0.10 -0.04 1.64 1.75 2z5hT1 LEU 78 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.61 2z5hT1 LEU 78 HG -0.00 -0.02 -0.00 -0.04 1.64 1.57 2z5hT1 LEU 78 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 2z5hT1 LEU 78 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 2z5hT1 GLN 79 H -0.00 0.09 -0.63 -0.55 8.47 7.38 2z5hT1 GLN 79 HA -0.00 0.09 0.78 -0.75 4.36 4.48 2z5hT1 GLN 79 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.17 2z5hT1 GLN 79 HB3 -0.01 0.19 0.19 -0.04 2.02 2.35 2z5hT1 GLN 79 HG2 -0.01 -0.05 0.10 -0.04 2.40 2.40 2z5hT1 GLN 79 HG3 -0.01 0.31 0.29 -0.04 2.39 2.94 2z5hT1 GLN 79 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 2z5hT1 GLN 79 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 2z5hT1 ALA 80 H 0.00 1.84 0.42 -0.55 8.40 10.11 2z5hT1 ALA 80 HA -0.01 -0.02 0.28 -0.75 4.34 3.84 2z5hT1 ALA 80 HB3 0.00 -0.04 0.05 -0.04 1.41 1.38 2z5hT1 LEU 81 H 0.02 0.10 -0.77 -0.55 8.37 7.17 2z5hT1 LEU 81 HA 0.08 0.18 -0.15 -0.75 4.35 3.71 2z5hT1 LEU 81 HB2 0.04 -0.02 -0.22 -0.04 1.64 1.41 2z5hT1 LEU 81 HB3 0.06 -0.03 0.08 -0.04 1.64 1.71 2z5hT1 LEU 81 HG 0.15 0.14 0.02 -0.04 1.64 1.91 2z5hT1 LEU 81 HD13 0.06 0.04 0.01 -0.04 0.93 1.00 2z5hT1 LEU 81 HD23 0.09 -0.03 0.02 -0.04 0.89 0.92 2z5hT1 ILE 82 H 0.03 0.22 -0.52 -0.55 8.25 7.43 2z5hT1 ILE 82 HA 0.01 0.14 0.71 -0.75 4.18 4.28 2z5hT1 ILE 82 HB 0.03 -0.08 -0.06 -0.04 1.89 1.74 2z5hT1 ILE 82 HG12 -0.03 -0.26 0.22 -0.04 1.49 1.37 2z5hT1 ILE 82 HG13 -0.00 1.10 0.57 -0.04 1.21 2.83 2z5hT1 ILE 82 HG23 -0.09 -0.04 0.05 -0.04 0.93 0.81 2z5hT1 ILE 82 HD13 -0.00 -0.08 0.17 -0.04 0.88 0.93 2z5hT1 ASP 83 H 0.05 0.42 -0.04 -0.55 8.40 8.28 2z5hT1 ASP 83 HA 0.20 -0.06 0.63 -0.75 4.63 4.64 2z5hT1 ASP 83 HB2 -0.30 -0.02 0.13 -0.04 2.71 2.48 2z5hT1 ASP 83 HB3 -0.05 -0.00 0.11 -0.04 2.70 2.72 2z5hT1 SER 84 H 0.40 0.69 -0.77 -0.55 8.46 8.23 2z5hT1 SER 84 HA 0.64 -0.02 0.11 -0.75 4.49 4.46 2z5hT1 SER 84 HB2 0.24 0.07 -0.11 -0.04 3.95 4.11 2z5hT1 SER 84 HB3 0.12 0.08 0.03 -0.04 3.93 4.12 2z5hT1 HIS 85 H 0.43 0.20 0.34 -0.55 8.41 8.84 2z5hT1 HIS 85 HA -0.03 0.11 0.57 -0.75 4.63 4.54 2z5hT1 HIS 85 HB2 0.07 0.20 0.24 -0.04 3.26 3.74 2z5hT1 HIS 85 HB3 0.12 -0.09 0.23 -0.04 3.20 3.42 2z5hT1 HIS 85 HD2 0.05 -0.01 -0.03 -0.04 6.97 6.94 2z5hT1 HIS 85 HE1 0.01 0.00 0.02 -0.04 7.75 7.73 2z5hT1 PHE 86 H 0.42 -0.04 0.16 -0.55 8.34 8.33 2z5hT1 PHE 86 HA -0.03 0.13 0.36 -0.75 4.62 4.33 2z5hT1 PHE 86 HB2 0.01 0.09 -0.02 -0.04 3.15 3.19 2z5hT1 PHE 86 HB3 0.05 0.00 0.12 -0.04 3.06 3.19 2z5hT1 PHE 86 HD2 0.03 -0.09 -0.36 -0.04 7.28 6.81 2z5hT1 PHE 86 HE2 0.01 0.14 -0.07 -0.04 7.38 7.42 2z5hT1 PHE 86 HZ 0.01 0.06 -0.04 -0.04 7.32 7.31 2z5hT1 GLU 87 H -1.61 0.09 -0.29 -0.55 8.60 6.24 2z5hT1 GLU 87 HA -0.17 0.28 1.01 -0.75 4.29 4.67 2z5hT1 GLU 87 HB2 -0.49 0.02 -0.10 -0.04 2.09 1.47 2z5hT1 GLU 87 HB3 -0.53 0.06 -0.11 -0.04 1.99 1.37 2z5hT1 GLU 87 HG2 0.04 0.00 0.03 -0.04 2.34 2.38 2z5hT1 GLU 87 HG3 0.29 0.05 -0.05 -0.04 2.34 2.58 2z5hT1 ALA 88 H -0.45 0.22 -0.06 -0.55 8.40 7.56 2z5hT1 ALA 88 HA -0.13 0.19 0.88 -0.75 4.34 4.52 2z5hT1 ALA 88 HB3 -0.13 0.06 0.09 -0.04 1.41 1.39 2z5hT1 ARG 89 H -0.21 0.10 -0.22 -0.55 8.46 7.58 2z5hT1 ARG 89 HA -0.09 0.18 0.62 -0.75 4.34 4.30 2z5hT1 ARG 89 HB2 -0.13 0.03 0.10 -0.04 1.90 1.86 2z5hT1 ARG 89 HB3 -0.19 0.35 0.11 -0.04 1.80 2.03 2z5hT1 ARG 89 HG2 -0.11 -0.01 -0.11 -0.04 1.67 1.40 2z5hT1 ARG 89 HG3 -0.09 -0.02 0.09 -0.04 1.67 1.60 2z5hT1 ARG 89 HD2 -0.13 -0.02 -0.01 -0.04 3.22 3.02 2z5hT1 ARG 89 HD3 -0.19 -0.00 0.02 -0.04 3.22 3.01 2z5hT1 ARG 90 H -0.14 -0.08 -0.50 -0.55 8.46 7.19 2z5hT1 ARG 90 HA -0.04 0.21 0.90 -0.75 4.34 4.65 2z5hT1 ARG 90 HB2 -0.00 -0.01 0.18 -0.04 1.90 2.03 2z5hT1 ARG 90 HB3 -0.03 0.44 0.24 -0.04 1.80 2.42 2z5hT1 ARG 90 HG2 -0.04 -0.17 0.24 -0.04 1.67 1.66 2z5hT1 ARG 90 HG3 -0.01 0.00 -0.33 -0.04 1.67 1.29 2z5hT1 ARG 90 HD2 0.10 0.07 0.04 -0.04 3.22 3.39 2z5hT1 ARG 90 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.23 2z5hT1 LYS 91 H -0.08 0.11 -0.28 -0.55 8.42 7.62 2z5hT1 LYS 91 HA -0.03 0.14 0.74 -0.75 4.32 4.42 2z5hT1 LYS 91 HB2 -0.05 0.18 0.17 -0.04 1.87 2.12 2z5hT1 LYS 91 HB3 -0.05 0.03 0.02 -0.04 1.79 1.75 2z5hT1 LYS 91 HG2 -0.03 0.03 0.04 -0.04 1.46 1.46 2z5hT1 LYS 91 HG3 -0.02 -0.06 0.13 -0.04 1.46 1.46 2z5hT1 LYS 91 HD2 -0.02 0.05 0.06 -0.04 1.69 1.75 2z5hT1 LYS 91 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 2z5hT1 LYS 91 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2z5hT1 LYS 91 HE3 -0.01 -0.16 0.07 -0.04 2.99 2.85 2z5hT1 GLU 92 H -0.05 0.08 -0.69 -0.55 8.60 7.40 2z5hT1 GLU 92 HA -0.03 0.16 0.63 -0.75 4.29 4.30 2z5hT1 GLU 92 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 2z5hT1 GLU 92 HB3 -0.04 0.08 0.01 -0.04 1.99 2.00 2z5hT1 GLU 92 HG2 -0.06 -0.35 0.09 -0.04 2.34 1.97 2z5hT1 GLU 92 HG3 -0.04 -0.06 -0.17 -0.04 2.34 2.02 2z5hT1 GLU 93 H -0.03 0.16 -0.49 -0.55 8.60 7.70 2z5hT1 GLU 93 HA -0.02 0.19 0.80 -0.75 4.29 4.51 2z5hT1 GLU 93 HB2 -0.02 0.07 0.05 -0.04 2.09 2.15 2z5hT1 GLU 93 HB3 -0.01 0.02 0.17 -0.04 1.99 2.12 2z5hT1 GLU 93 HG2 -0.02 0.03 -0.34 -0.04 2.34 1.97 2z5hT1 GLU 93 HG3 -0.03 0.11 -0.03 -0.04 2.34 2.36 2z5hT1 GLU 94 H -0.02 -0.03 -0.33 -0.55 8.60 7.67 2z5hT1 GLU 94 HA -0.01 0.26 0.85 -0.75 4.29 4.65 2z5hT1 GLU 94 HB2 -0.01 0.00 0.02 -0.04 2.09 2.06 2z5hT1 GLU 94 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 2z5hT1 GLU 94 HG2 -0.01 -0.10 -0.31 -0.04 2.34 1.88 2z5hT1 GLU 94 HG3 -0.01 0.14 0.18 -0.04 2.34 2.62 2z5hT1 GLU 95 H -0.01 0.15 0.02 -0.55 8.60 8.21 2z5hT1 GLU 95 HA -0.01 0.17 0.79 -0.75 4.29 4.49 2z5hT1 GLU 95 HB2 -0.01 0.07 0.11 -0.04 2.09 2.21 2z5hT1 GLU 95 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.98 2z5hT1 GLU 95 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2z5hT1 GLU 95 HG3 -0.01 0.08 0.05 -0.04 2.34 2.42 2z5hT1 LEU 96 H -0.01 -0.01 -0.21 -0.55 8.37 7.60 2z5hT1 LEU 96 HA -0.01 0.16 0.59 -0.75 4.35 4.33 2z5hT1 LEU 96 HB2 -0.01 -0.09 -0.07 -0.04 1.64 1.42 2z5hT1 LEU 96 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 2z5hT1 LEU 96 HG -0.02 0.62 0.20 -0.04 1.64 2.41 2z5hT1 LEU 96 HD13 -0.01 -0.05 0.06 -0.04 0.93 0.89 2z5hT1 LEU 96 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 2z5hT1 VAL 97 H -0.01 -0.10 -0.68 -0.55 8.24 6.91 2z5hT1 VAL 97 HA -0.00 0.14 0.48 -0.75 4.13 3.99 2z5hT1 VAL 97 HB -0.00 0.24 -0.03 -0.04 2.12 2.29 2z5hT1 VAL 97 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 2z5hT1 VAL 97 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 2z5hT1 ALA 98 H -0.01 0.01 -0.34 -0.55 8.40 7.52 2z5hT1 ALA 98 HA -0.00 0.14 0.70 -0.75 4.34 4.42 2z5hT1 ALA 98 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 2z5hT1 LEU 99 H -0.01 -0.16 -1.03 -0.55 8.37 6.63 2z5hT1 LEU 99 HA -0.01 0.07 0.20 -0.75 4.35 3.86 2z5hT1 LEU 99 HB2 -0.00 -0.06 0.04 -0.04 1.64 1.58 2z5hT1 LEU 99 HB3 -0.01 0.18 -0.04 -0.04 1.64 1.74 2z5hT1 LEU 99 HG -0.00 0.13 -0.16 -0.04 1.64 1.56 2z5hT1 LEU 99 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 2z5hT1 LEU 99 HD23 -0.00 -0.00 -0.35 -0.04 0.89 0.49