============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 5 0.840 -9.473 3.864 -2.295 -99.200 -91.000 PHE 20 1.000 4.000 -9.673 1.008 -99.200 -91.000 HIS 22 0.900 8.082 -0.416 4.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xa6A12 PRO 99 HA 0.02 -0.03 0.20 -0.51 4.44 4.12 2xa6A12 PRO 99 HB2 0.03 -0.22 -0.05 -0.04 2.28 1.99 2xa6A12 PRO 99 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 2xa6A12 PRO 99 HG2 0.04 -0.13 -0.14 -0.04 2.03 1.77 2xa6A12 PRO 99 HG3 0.02 0.06 -0.01 -0.04 2.03 2.06 2xa6A12 PRO 99 HD2 0.05 0.06 -0.10 -0.04 3.68 3.66 2xa6A12 PRO 99 HD3 0.03 0.04 -0.01 -0.04 3.65 3.66 2xa6A12 GLU 100 H 0.01 0.16 0.09 -0.55 8.60 8.32 2xa6A12 GLU 100 HA -0.01 0.14 0.13 -0.75 4.29 3.80 2xa6A12 GLU 100 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 2xa6A12 GLU 100 HB3 -0.01 0.08 0.06 -0.04 1.99 2.08 2xa6A12 GLU 100 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 2xa6A12 GLU 100 HG3 -0.01 -0.06 0.09 -0.04 2.34 2.32 2xa6A12 ASN 101 H 0.03 -0.02 -0.14 -0.55 8.53 7.86 2xa6A12 ASN 101 HA 0.06 0.26 0.88 -0.75 4.76 5.20 2xa6A12 ASN 101 HB2 0.02 0.05 0.08 -0.04 2.88 2.99 2xa6A12 ASN 101 HB3 0.02 -0.08 0.11 -0.04 2.79 2.81 2xa6A12 ASN 101 HD21 0.02 0.03 0.06 -0.04 7.03 7.10 2xa6A12 ASN 101 HD22 0.02 0.04 0.01 -0.04 7.74 7.76 2xa6A12 LYS 102 H 0.04 -0.00 -0.11 -0.55 8.42 7.80 2xa6A12 LYS 102 HA 0.03 0.10 0.45 -0.75 4.32 4.14 2xa6A12 LYS 102 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 2xa6A12 LYS 102 HB3 0.02 0.04 0.16 -0.04 1.79 1.97 2xa6A12 LYS 102 HG2 0.01 0.03 0.05 -0.04 1.46 1.51 2xa6A12 LYS 102 HG3 0.02 -0.04 0.00 -0.04 1.46 1.40 2xa6A12 LYS 102 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2xa6A12 LYS 102 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2xa6A12 LYS 102 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2xa6A12 LYS 102 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 2xa6A12 TYR 103 H 0.16 0.19 -0.90 -0.55 8.29 7.19 2xa6A12 TYR 103 HA -0.00 0.05 0.64 -0.75 4.56 4.49 2xa6A12 TYR 103 HB2 -0.00 0.06 0.03 -0.04 3.06 3.10 2xa6A12 TYR 103 HB3 -0.00 0.13 -0.03 -0.04 2.98 3.04 2xa6A12 TYR 103 HD2 -0.00 0.03 -0.02 -0.04 7.15 7.11 2xa6A12 TYR 103 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 2xa6A12 LEU 104 H 0.05 0.54 -0.03 -0.55 8.37 8.38 2xa6A12 LEU 104 HA -0.16 0.06 0.37 -0.75 4.35 3.87 2xa6A12 LEU 104 HB2 0.02 0.06 0.18 -0.04 1.64 1.87 2xa6A12 LEU 104 HB3 0.00 0.04 0.20 -0.04 1.64 1.84 2xa6A12 LEU 104 HG -0.03 -0.05 -0.18 -0.04 1.64 1.33 2xa6A12 LEU 104 HD13 -0.03 -0.01 0.09 -0.04 0.93 0.94 2xa6A12 LEU 104 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2xa6A12 PRO 105 HA -0.04 0.06 0.39 -0.51 4.44 4.34 2xa6A12 PRO 105 HB2 -0.02 0.05 -0.05 -0.04 2.28 2.22 2xa6A12 PRO 105 HB3 -0.02 0.03 0.08 -0.04 2.02 2.08 2xa6A12 PRO 105 HG2 -0.01 0.27 0.07 -0.04 2.03 2.31 2xa6A12 PRO 105 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 2xa6A12 PRO 105 HD2 -0.00 -0.12 -0.06 -0.04 3.68 3.46 2xa6A12 PRO 105 HD3 -0.01 0.15 0.11 -0.04 3.65 3.86 2xa6A12 GLU 106 H -0.07 0.30 -0.54 -0.55 8.60 7.74 2xa6A12 GLU 106 HA -0.05 0.04 0.49 -0.75 4.29 4.01 2xa6A12 GLU 106 HB2 -0.14 0.24 0.10 -0.04 2.09 2.25 2xa6A12 GLU 106 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 2xa6A12 GLU 106 HG2 -0.01 -0.08 0.04 -0.04 2.34 2.24 2xa6A12 GLU 106 HG3 0.00 0.32 0.19 -0.04 2.34 2.82 2xa6A12 LEU 107 H -0.22 0.42 -0.20 -0.55 8.37 7.83 2xa6A12 LEU 107 HA -0.15 0.01 0.42 -0.75 4.35 3.88 2xa6A12 LEU 107 HB2 -0.19 0.19 0.23 -0.04 1.64 1.83 2xa6A12 LEU 107 HB3 -0.15 0.01 0.06 -0.04 1.64 1.53 2xa6A12 LEU 107 HG -0.73 0.26 0.12 -0.04 1.64 1.25 2xa6A12 LEU 107 HD13 -0.40 -0.04 -0.12 -0.04 0.93 0.34 2xa6A12 LEU 107 HD23 -0.25 -0.02 0.02 -0.04 0.89 0.59 2xa6A12 MET 108 H -0.09 0.46 -0.10 -0.55 8.47 8.19 2xa6A12 MET 108 HA -0.04 0.04 0.37 -0.75 4.52 4.14 2xa6A12 MET 108 HB2 -0.03 -0.01 0.06 -0.04 2.15 2.12 2xa6A12 MET 108 HB3 -0.04 0.04 0.08 -0.04 2.03 2.06 2xa6A12 MET 108 HG2 -0.04 0.12 0.25 -0.04 2.63 2.91 2xa6A12 MET 108 HG3 -0.03 0.02 -0.14 -0.04 2.56 2.37 2xa6A12 MET 108 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.02 2xa6A12 ALA 109 H -0.05 0.49 -0.30 -0.55 8.40 7.99 2xa6A12 ALA 109 HA -0.03 0.05 0.44 -0.75 4.34 4.05 2xa6A12 ALA 109 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2xa6A12 GLU 110 H -0.05 0.57 -0.07 -0.55 8.60 8.50 2xa6A12 GLU 110 HA -0.04 0.03 0.48 -0.75 4.29 4.00 2xa6A12 GLU 110 HB2 -0.06 0.10 0.16 -0.04 2.09 2.24 2xa6A12 GLU 110 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.86 2xa6A12 GLU 110 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.23 2xa6A12 GLU 110 HG3 -0.05 0.20 0.11 -0.04 2.34 2.56 2xa6A12 LYS 111 H -0.05 0.64 -0.17 -0.55 8.42 8.28 2xa6A12 LYS 111 HA -0.03 -0.01 0.39 -0.75 4.32 3.92 2xa6A12 LYS 111 HB2 -0.03 -0.05 0.02 -0.04 1.87 1.77 2xa6A12 LYS 111 HB3 -0.03 0.03 0.22 -0.04 1.79 1.97 2xa6A12 LYS 111 HG2 -0.01 0.06 -0.35 -0.04 1.46 1.11 2xa6A12 LYS 111 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.31 2xa6A12 LYS 111 HD2 -0.02 -0.02 -0.12 -0.04 1.69 1.49 2xa6A12 LYS 111 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.56 2xa6A12 LYS 111 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2xa6A12 LYS 111 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2xa6A12 ASP 112 H -0.02 0.63 -0.13 -0.55 8.40 8.33 2xa6A12 ASP 112 HA -0.01 0.04 0.32 -0.75 4.63 4.23 2xa6A12 ASP 112 HB2 -0.02 0.18 0.17 -0.04 2.71 3.00 2xa6A12 ASP 112 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 2xa6A12 SER 113 H -0.02 0.18 -0.70 -0.55 8.46 7.37 2xa6A12 SER 113 HA -0.01 0.10 0.82 -0.75 4.49 4.65 2xa6A12 SER 113 HB2 -0.03 0.04 0.10 -0.04 3.95 4.02 2xa6A12 SER 113 HB3 -0.02 -0.12 0.06 -0.04 3.93 3.81 2xa6A12 LEU 114 H -0.02 0.36 -0.09 -0.55 8.37 8.07 2xa6A12 LEU 114 HA -0.06 -0.08 0.41 -0.75 4.35 3.87 2xa6A12 LEU 114 HB2 -0.05 0.31 0.16 -0.04 1.64 2.02 2xa6A12 LEU 114 HB3 -0.02 0.02 0.02 -0.04 1.64 1.63 2xa6A12 LEU 114 HG -0.15 -0.05 0.04 -0.04 1.64 1.44 2xa6A12 LEU 114 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.68 2xa6A12 LEU 114 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.59 2xa6A12 ASP 115 H 0.01 0.04 0.19 -0.55 8.40 8.08 2xa6A12 ASP 115 HA 0.07 0.24 0.57 -0.75 4.63 4.76 2xa6A12 ASP 115 HB2 0.13 0.09 0.15 -0.04 2.71 3.04 2xa6A12 ASP 115 HB3 0.42 -0.10 0.14 -0.04 2.70 3.12 2xa6A12 PRO 116 HA 0.05 0.14 0.21 -0.51 4.44 4.33 2xa6A12 PRO 116 HB2 0.01 -0.00 -0.04 -0.04 2.28 2.21 2xa6A12 PRO 116 HB3 0.02 0.09 0.08 -0.04 2.02 2.17 2xa6A12 PRO 116 HG2 0.02 -0.03 0.02 -0.04 2.03 2.00 2xa6A12 PRO 116 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 2xa6A12 PRO 116 HD2 0.05 0.04 0.23 -0.04 3.68 3.96 2xa6A12 PRO 116 HD3 0.04 0.32 0.22 -0.04 3.65 4.18 2xa6A12 SER 117 H 0.06 0.10 -0.50 -0.55 8.46 7.57 2xa6A12 SER 117 HA -0.09 0.08 0.42 -0.75 4.49 4.14 2xa6A12 SER 117 HB2 -0.28 0.00 0.06 -0.04 3.95 3.69 2xa6A12 SER 117 HB3 -0.10 0.02 0.06 -0.04 3.93 3.87 2xa6A12 PHE 118 H 0.26 0.45 -0.43 -0.55 8.34 8.06 2xa6A12 PHE 118 HA -0.02 0.11 0.84 -0.75 4.62 4.79 2xa6A12 PHE 118 HB2 -0.01 0.15 0.18 -0.04 3.15 3.44 2xa6A12 PHE 118 HB3 0.00 -0.14 0.10 -0.04 3.06 2.98 2xa6A12 PHE 118 HD2 0.00 0.12 0.04 -0.04 7.28 7.40 2xa6A12 PHE 118 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 2xa6A12 PHE 118 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 2xa6A12 THR 119 H -0.08 0.34 -0.03 -0.55 8.28 7.97 2xa6A12 THR 119 HA -0.04 0.19 0.29 -0.75 4.39 4.08 2xa6A12 THR 119 HB -0.44 -0.09 0.16 -0.04 4.32 3.91 2xa6A12 THR 119 HG23 -0.17 0.01 -0.08 -0.04 1.22 0.94 2xa6A12 HIS 120 H -0.14 0.13 -0.03 -0.55 8.41 7.82 2xa6A12 HIS 120 HA 0.03 0.12 0.37 -0.75 4.63 4.40 2xa6A12 HIS 120 HB2 0.05 -0.01 0.08 -0.04 3.26 3.35 2xa6A12 HIS 120 HB3 0.03 0.05 0.03 -0.04 3.20 3.27 2xa6A12 HIS 120 HD2 0.02 0.02 0.04 -0.04 6.97 7.01 2xa6A12 HIS 120 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 2xa6A12 ALA 121 H 0.16 0.05 -0.25 -0.55 8.40 7.82 2xa6A12 ALA 121 HA 0.07 0.06 0.45 -0.75 4.34 4.16 2xa6A12 ALA 121 HB3 0.07 0.05 0.05 -0.04 1.41 1.54 2xa6A12 MET 122 H 0.08 0.48 -0.29 -0.55 8.47 8.19 2xa6A12 MET 122 HA 0.02 0.08 0.45 -0.75 4.52 4.31 2xa6A12 MET 122 HB2 0.04 0.15 0.17 -0.04 2.15 2.46 2xa6A12 MET 122 HB3 0.02 -0.05 -0.03 -0.04 2.03 1.94 2xa6A12 MET 122 HG2 0.06 -0.08 -0.11 -0.04 2.63 2.45 2xa6A12 MET 122 HG3 0.07 -0.07 -0.17 -0.04 2.56 2.35 2xa6A12 MET 122 HE3 -0.00 0.01 0.10 -0.04 2.10 2.17 2xa6A12 GLN 123 H 0.05 0.48 -0.10 -0.55 8.47 8.35 2xa6A12 GLN 123 HA 0.03 0.06 0.49 -0.75 4.36 4.18 2xa6A12 GLN 123 HB2 0.05 0.01 0.09 -0.04 2.15 2.26 2xa6A12 GLN 123 HB3 0.10 -0.01 0.24 -0.04 2.02 2.31 2xa6A12 GLN 123 HG2 0.07 0.01 -0.30 -0.04 2.40 2.14 2xa6A12 GLN 123 HG3 0.05 -0.02 -0.00 -0.04 2.39 2.38 2xa6A12 GLN 123 HE21 0.06 0.00 -0.03 -0.04 6.97 6.97 2xa6A12 GLN 123 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.72 2xa6A12 LEU 124 H 0.06 0.82 -0.01 -0.55 8.37 8.70 2xa6A12 LEU 124 HA 0.04 0.02 0.42 -0.75 4.35 4.07 2xa6A12 LEU 124 HB2 0.04 0.08 0.13 -0.04 1.64 1.85 2xa6A12 LEU 124 HB3 0.03 -0.03 0.05 -0.04 1.64 1.64 2xa6A12 LEU 124 HG 0.07 0.10 0.10 -0.04 1.64 1.87 2xa6A12 LEU 124 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.84 2xa6A12 LEU 124 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2xa6A12 LEU 125 H 0.02 0.40 -0.34 -0.55 8.37 7.90 2xa6A12 LEU 125 HA -0.02 -0.00 0.48 -0.75 4.35 4.05 2xa6A12 LEU 125 HB2 -0.01 0.17 0.17 -0.04 1.64 1.93 2xa6A12 LEU 125 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.55 2xa6A12 LEU 125 HG -0.02 0.03 0.07 -0.04 1.64 1.69 2xa6A12 LEU 125 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.67 2xa6A12 LEU 125 HD23 -0.05 -0.00 0.05 -0.04 0.89 0.85 2xa6A12 THR 126 H 0.01 0.33 -0.41 -0.55 8.28 7.67 2xa6A12 THR 126 HA -0.01 0.03 0.35 -0.75 4.39 4.02 2xa6A12 THR 126 HB 0.01 0.13 0.23 -0.04 4.32 4.66 2xa6A12 THR 126 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 2xa6A12 ALA 127 H 0.02 0.58 -0.06 -0.55 8.40 8.39 2xa6A12 ALA 127 HA 0.01 0.02 0.30 -0.75 4.34 3.93 2xa6A12 ALA 127 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2xa6A12 GLU 128 H 0.02 0.55 -0.12 -0.55 8.60 8.50 2xa6A12 GLU 128 HA 0.05 0.03 0.42 -0.75 4.29 4.03 2xa6A12 GLU 128 HB2 0.05 0.06 0.14 -0.04 2.09 2.30 2xa6A12 GLU 128 HB3 -0.00 0.08 0.08 -0.04 1.99 2.11 2xa6A12 GLU 128 HG2 0.19 -0.00 -0.00 -0.04 2.34 2.48 2xa6A12 GLU 128 HG3 0.16 -0.03 -0.04 -0.04 2.34 2.39 2xa6A12 ILE 129 H -0.01 0.42 -0.33 -0.55 8.25 7.78 2xa6A12 ILE 129 HA -0.03 0.00 0.52 -0.75 4.18 3.92 2xa6A12 ILE 129 HB -0.02 0.23 0.19 -0.04 1.89 2.26 2xa6A12 ILE 129 HG12 -0.08 -0.07 0.04 -0.04 1.49 1.34 2xa6A12 ILE 129 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.75 2xa6A12 ILE 129 HD13 -0.04 -0.03 -0.25 -0.04 0.88 0.51 2xa6A12 ILE 129 HG13 -0.06 0.18 0.09 -0.04 1.21 1.38 2xa6A12 GLU 130 H 0.00 0.54 -0.08 -0.55 8.60 8.52 2xa6A12 GLU 130 HA 0.01 0.00 0.42 -0.75 4.29 3.96 2xa6A12 GLU 130 HB2 0.01 0.18 0.17 -0.04 2.09 2.41 2xa6A12 GLU 130 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 2xa6A12 GLU 130 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 2xa6A12 GLU 130 HG3 0.01 0.37 0.04 -0.04 2.34 2.71 2xa6A12 LYS 131 H 0.02 0.45 -0.31 -0.55 8.42 8.03 2xa6A12 LYS 131 HA 0.02 0.02 0.34 -0.75 4.32 3.94 2xa6A12 LYS 131 HB2 0.03 -0.02 0.10 -0.04 1.87 1.95 2xa6A12 LYS 131 HB3 0.05 0.24 0.25 -0.04 1.79 2.29 2xa6A12 LYS 131 HG2 0.04 0.03 -0.24 -0.04 1.46 1.25 2xa6A12 LYS 131 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 2xa6A12 LYS 131 HD2 0.04 -0.04 -0.00 -0.04 1.69 1.64 2xa6A12 LYS 131 HD3 0.07 0.01 0.04 -0.04 1.68 1.76 2xa6A12 LYS 131 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 2xa6A12 LYS 131 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2xa6A12 ILE 132 H 0.04 0.46 -0.09 -0.55 8.25 8.11 2xa6A12 ILE 132 HA 0.04 0.06 0.57 -0.75 4.18 4.11 2xa6A12 ILE 132 HB 0.03 0.04 0.16 -0.04 1.89 2.08 2xa6A12 ILE 132 HG12 0.14 -0.05 0.05 -0.04 1.49 1.59 2xa6A12 ILE 132 HG23 0.06 -0.02 0.06 -0.04 0.93 0.99 2xa6A12 ILE 132 HD13 0.16 -0.03 -0.03 -0.04 0.88 0.94 2xa6A12 ILE 132 HG13 0.08 0.44 0.21 -0.04 1.21 1.90 2xa6A12 GLN 133 H 0.01 0.59 -0.06 -0.55 8.47 8.47 2xa6A12 GLN 133 HA 0.01 0.01 0.36 -0.75 4.36 3.98 2xa6A12 GLN 133 HB2 0.00 0.10 0.11 -0.04 2.15 2.32 2xa6A12 GLN 133 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 2xa6A12 GLN 133 HG2 0.00 -0.05 0.02 -0.04 2.40 2.32 2xa6A12 GLN 133 HG3 -0.00 0.07 0.06 -0.04 2.39 2.48 2xa6A12 GLN 133 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2xa6A12 GLN 133 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 2xa6A12 LYS 134 H 0.01 0.46 -0.33 -0.55 8.42 8.00 2xa6A12 LYS 134 HA 0.01 -0.01 0.53 -0.75 4.32 4.09 2xa6A12 LYS 134 HB2 0.01 -0.13 0.07 -0.04 1.87 1.77 2xa6A12 LYS 134 HB3 0.01 0.05 0.11 -0.04 1.79 1.91 2xa6A12 LYS 134 HG2 0.02 0.21 0.16 -0.04 1.46 1.81 2xa6A12 LYS 134 HG3 0.01 0.16 -0.22 -0.04 1.46 1.38 2xa6A12 LYS 134 HD2 0.01 -0.11 -0.04 -0.04 1.69 1.50 2xa6A12 LYS 134 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.50 2xa6A12 LYS 134 HE2 0.01 -0.14 -0.01 -0.04 2.99 2.81 2xa6A12 LYS 134 HE3 0.02 -0.00 0.10 -0.04 2.99 3.06 2xa6A12 GLY 135 H 0.01 0.27 -0.48 -0.55 8.43 7.69 2xa6A12 GLY 135 HA2 0.01 0.15 0.59 -0.51 4.01 4.25 2xa6A12 GLY 135 HA3 0.01 0.06 0.17 -0.51 4.01 3.75