============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 1 0.900 -5.558 7.816 -1.703 -99.200 -91.000 TYR 9 0.840 -6.688 4.174 -3.240 -99.200 -91.000 TYR 10 0.840 -7.946 -3.821 -5.245 -99.200 -91.000 TYR 15 0.840 -12.662 0.319 -9.361 -99.200 -91.000 HIS 18 0.900 -20.776 8.375 -12.761 -99.200 -91.000 TYR 21 0.840 -31.126 1.516 -12.198 -99.200 -91.000 PHE 23 1.000 -21.249 -0.909 -22.818 -99.200 -91.000 TRP 46 1.040 -11.685 -4.452 -1.184 -99.200 -91.000 TRP6 46 1.020 -12.916 -2.436 -1.276 -99.200 -91.000 TYR 50 0.840 -18.770 -2.081 -1.882 -99.200 -91.000 TRP 55 1.040 -24.407 -0.529 -18.050 -99.200 -91.000 TRP6 55 1.020 -25.212 -2.325 -19.358 -99.200 -91.000 TYR 78 0.840 -22.684 5.049 -15.500 -99.200 -91.000 PHE 79 1.000 -19.100 1.150 -8.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7bB1 HIS 96 HA -0.02 -0.10 0.19 -0.75 4.63 3.95 3k7bB1 HIS 96 HB2 0.00 -0.03 0.04 -0.04 3.26 3.23 3k7bB1 HIS 96 HB3 -0.06 -0.02 0.11 -0.04 3.20 3.19 3k7bB1 HIS 96 HD2 -0.12 -0.03 -0.25 -0.04 6.97 6.52 3k7bB1 HIS 96 HE1 -0.72 -0.02 -0.04 -0.04 7.75 6.93 3k7bB1 LYS 97 H 0.10 -0.05 0.13 -0.55 8.42 8.05 3k7bB1 LYS 97 HA -0.08 0.22 0.92 -0.75 4.32 4.62 3k7bB1 LYS 97 HB2 -0.01 -0.03 0.00 -0.04 1.87 1.79 3k7bB1 LYS 97 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.75 3k7bB1 LYS 97 HG2 0.04 0.02 0.05 -0.04 1.46 1.53 3k7bB1 LYS 97 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 3k7bB1 LYS 97 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3k7bB1 LYS 97 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 3k7bB1 LYS 97 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3k7bB1 LYS 97 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3k7bB1 GLU 98 H 0.09 -0.05 0.11 -0.55 8.60 8.20 3k7bB1 GLU 98 HA 0.02 0.12 0.62 -0.75 4.29 4.30 3k7bB1 GLU 98 HB2 0.04 0.06 0.05 -0.04 2.09 2.21 3k7bB1 GLU 98 HB3 0.03 -0.00 0.07 -0.04 1.99 2.05 3k7bB1 GLU 98 HG2 0.07 -0.14 0.09 -0.04 2.34 2.32 3k7bB1 GLU 98 HG3 0.07 0.06 -0.14 -0.04 2.34 2.28 3k7bB1 SER 99 H 0.03 0.08 0.12 -0.55 8.46 8.15 3k7bB1 SER 99 HA 0.04 0.10 0.43 -0.75 4.49 4.32 3k7bB1 SER 99 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 3k7bB1 SER 99 HB3 0.03 0.01 -0.07 -0.04 3.93 3.86 3k7bB1 CYS 100 H 0.09 0.22 0.04 -0.55 8.50 8.30 3k7bB1 CYS 100 HA 0.07 0.17 0.74 -0.75 4.58 4.81 3k7bB1 CYS 100 HB2 0.05 0.06 -0.10 -0.04 2.97 2.94 3k7bB1 CYS 100 HB3 0.10 -0.00 0.11 -0.04 2.97 3.13 3k7bB1 ASN 101 H 0.05 0.24 -0.16 -0.55 8.53 8.12 3k7bB1 ASN 101 HA 0.05 0.13 0.63 -0.75 4.76 4.82 3k7bB1 ASN 101 HB2 0.02 0.02 0.16 -0.04 2.88 3.04 3k7bB1 ASN 101 HB3 0.02 0.01 0.13 -0.04 2.79 2.91 3k7bB1 ASN 101 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3k7bB1 ASN 101 HD22 0.01 0.01 0.00 -0.04 7.74 7.73 3k7bB1 GLY 102 H 0.11 0.66 -0.08 -0.55 8.43 8.57 3k7bB1 GLY 102 HA2 0.12 -0.01 0.36 -0.51 4.01 3.97 3k7bB1 GLY 102 HA3 0.15 0.23 0.47 -0.51 4.01 4.36 3k7bB1 LEU 103 H 0.17 0.47 0.28 -0.55 8.37 8.75 3k7bB1 LEU 103 HA 0.18 0.12 0.73 -0.75 4.35 4.63 3k7bB1 LEU 103 HB2 -0.27 -0.04 0.10 -0.04 1.64 1.39 3k7bB1 LEU 103 HB3 -0.33 0.01 0.02 -0.04 1.64 1.31 3k7bB1 LEU 103 HG -0.02 0.03 0.08 -0.04 1.64 1.69 3k7bB1 LEU 103 HD13 -0.74 -0.00 -0.02 -0.04 0.93 0.13 3k7bB1 LEU 103 HD23 -0.26 0.01 -0.12 -0.04 0.89 0.48 3k7bB1 TYR 104 H 0.40 0.21 0.24 -0.55 8.29 8.58 3k7bB1 TYR 104 HA 0.14 0.35 1.04 -0.75 4.56 5.34 3k7bB1 TYR 104 HB2 0.10 0.04 -0.01 -0.04 3.06 3.14 3k7bB1 TYR 104 HB3 0.18 -0.02 0.17 -0.04 2.98 3.27 3k7bB1 TYR 104 HD2 0.01 0.03 -0.15 -0.04 7.15 7.00 3k7bB1 TYR 104 HE2 -0.10 0.07 -0.10 -0.04 6.85 6.68 3k7bB1 TYR 105 H -0.22 0.70 0.18 -0.55 8.29 8.40 3k7bB1 TYR 105 HA -0.11 0.08 0.83 -0.75 4.56 4.61 3k7bB1 TYR 105 HB2 -0.39 -0.03 -0.21 -0.04 3.06 2.39 3k7bB1 TYR 105 HB3 -0.17 0.05 0.05 -0.04 2.98 2.86 3k7bB1 TYR 105 HD2 0.04 0.03 -0.01 -0.04 7.15 7.16 3k7bB1 TYR 105 HE2 0.04 0.02 0.00 -0.04 6.85 6.88 3k7bB1 GLN 106 H -0.50 0.14 0.08 -0.55 8.47 7.65 3k7bB1 GLN 106 HA -0.28 0.01 0.36 -0.75 4.36 3.70 3k7bB1 GLN 106 HB2 -0.44 0.11 -0.12 -0.04 2.15 1.65 3k7bB1 GLN 106 HB3 -0.23 0.03 0.15 -0.04 2.02 1.93 3k7bB1 GLN 106 HG2 -0.31 0.01 0.06 -0.04 2.40 2.13 3k7bB1 GLN 106 HG3 -0.94 -0.08 0.01 -0.04 2.39 1.34 3k7bB1 GLN 106 HE21 -0.08 0.03 0.00 -0.04 6.97 6.88 3k7bB1 GLN 106 HE22 -0.25 -0.02 0.02 -0.04 7.69 7.39 3k7bB1 GLY 107 H -0.60 0.02 -0.10 -0.55 8.43 7.21 3k7bB1 GLY 107 HA2 0.10 0.00 0.28 -0.51 4.01 3.88 3k7bB1 GLY 107 HA3 -0.04 0.07 0.46 -0.51 4.01 3.99 3k7bB1 SER 108 H -0.37 0.07 -0.31 -0.55 8.46 7.30 3k7bB1 SER 108 HA -0.04 0.26 0.91 -0.75 4.49 4.87 3k7bB1 SER 108 HB2 0.03 0.09 -0.01 -0.04 3.95 4.02 3k7bB1 SER 108 HB3 -0.16 -0.06 -0.15 -0.04 3.93 3.52 3k7bB1 CYS 109 H -0.01 0.75 0.33 -0.55 8.50 9.02 3k7bB1 CYS 109 HA 0.21 0.27 1.06 -0.75 4.58 5.36 3k7bB1 CYS 109 HB2 0.14 -0.02 -0.07 -0.04 2.97 2.97 3k7bB1 CYS 109 HB3 0.07 0.00 0.09 -0.04 2.97 3.09 3k7bB1 TYR 110 H 0.32 0.88 0.27 -0.55 8.29 9.22 3k7bB1 TYR 110 HA 0.10 0.22 0.76 -0.75 4.56 4.89 3k7bB1 TYR 110 HB2 -0.13 -0.09 0.21 -0.04 3.06 3.01 3k7bB1 TYR 110 HB3 -0.12 -0.02 -0.07 -0.04 2.98 2.72 3k7bB1 TYR 110 HD2 -0.17 0.09 -0.18 -0.04 7.15 6.85 3k7bB1 TYR 110 HE2 -0.11 0.01 -0.14 -0.04 6.85 6.57 3k7bB1 ILE 111 H 0.20 0.64 0.21 -0.55 8.25 8.75 3k7bB1 ILE 111 HA 0.14 0.13 0.94 -0.75 4.18 4.64 3k7bB1 ILE 111 HB 0.11 -0.00 0.15 -0.04 1.89 2.10 3k7bB1 ILE 111 HG12 0.09 0.08 -0.18 -0.04 1.49 1.44 3k7bB1 ILE 111 HG13 0.05 0.00 -0.07 -0.04 1.21 1.16 3k7bB1 ILE 111 HG23 -0.10 0.06 -0.06 -0.04 0.93 0.78 3k7bB1 ILE 111 HD13 0.08 0.02 -0.38 -0.04 0.88 0.56 3k7bB1 LEU 112 H -0.00 0.16 0.21 -0.55 8.37 8.19 3k7bB1 LEU 112 HA -0.70 0.14 0.57 -0.75 4.35 3.60 3k7bB1 LEU 112 HB2 -0.44 -0.00 0.03 -0.04 1.64 1.19 3k7bB1 LEU 112 HB3 -0.17 -0.01 0.13 -0.04 1.64 1.55 3k7bB1 LEU 112 HG -0.29 -0.09 -0.38 -0.04 1.64 0.83 3k7bB1 LEU 112 HD13 -0.72 -0.00 -0.12 -0.04 0.93 0.04 3k7bB1 LEU 112 HD23 -0.08 0.00 -0.07 -0.04 0.89 0.70 3k7bB1 HIS 113 H -0.46 0.61 0.31 -0.55 8.41 8.33 3k7bB1 HIS 113 HA -0.28 0.07 0.88 -0.75 4.63 4.55 3k7bB1 HIS 113 HB2 -1.51 0.08 0.24 -0.04 3.26 2.03 3k7bB1 HIS 113 HB3 -0.62 -0.04 0.07 -0.04 3.20 2.57 3k7bB1 HIS 113 HD2 -0.25 0.19 -0.05 -0.04 6.97 6.82 3k7bB1 HIS 113 HE1 -0.00 -0.01 -0.08 -0.04 7.75 7.62 3k7bB1 SER 114 H -0.18 0.18 0.06 -0.55 8.46 7.97 3k7bB1 SER 114 HA -0.21 0.10 0.43 -0.75 4.49 4.05 3k7bB1 SER 114 HB2 -0.08 -0.01 0.04 -0.04 3.95 3.86 3k7bB1 SER 114 HB3 -0.08 0.01 0.03 -0.04 3.93 3.85 3k7bB1 ASP 115 H -0.04 0.01 -0.18 -0.55 8.40 7.65 3k7bB1 ASP 115 HA 0.07 0.00 0.46 -0.75 4.63 4.41 3k7bB1 ASP 115 HB2 0.12 0.10 -0.04 -0.04 2.71 2.85 3k7bB1 ASP 115 HB3 0.06 -0.04 0.06 -0.04 2.70 2.74 3k7bB1 TYR 116 H 0.26 0.06 0.18 -0.55 8.29 8.24 3k7bB1 TYR 116 HA 0.16 0.12 0.16 -0.75 4.56 4.25 3k7bB1 TYR 116 HB2 0.07 -0.06 0.10 -0.04 3.06 3.13 3k7bB1 TYR 116 HB3 0.10 -0.02 -0.11 -0.04 2.98 2.92 3k7bB1 TYR 116 HD2 0.04 -0.03 -0.17 -0.04 7.15 6.95 3k7bB1 TYR 116 HE2 -0.01 0.02 0.04 -0.04 6.85 6.86 3k7bB1 GLN 117 H 0.41 0.57 0.25 -0.55 8.47 9.16 3k7bB1 GLN 117 HA 0.18 0.16 0.54 -0.75 4.36 4.49 3k7bB1 GLN 117 HB2 0.04 0.04 0.01 -0.04 2.15 2.20 3k7bB1 GLN 117 HB3 -0.03 -0.15 0.01 -0.04 2.02 1.81 3k7bB1 GLN 117 HG2 0.30 0.22 -0.87 -0.04 2.40 2.01 3k7bB1 GLN 117 HG3 0.22 -0.04 -0.19 -0.04 2.39 2.33 3k7bB1 GLN 117 HE21 0.08 -0.05 -0.06 -0.04 6.97 6.91 3k7bB1 GLN 117 HE22 0.15 -0.02 -0.12 -0.04 7.69 7.66 3k7bB1 PHE 119 HA -1.85 -0.02 0.09 -0.75 4.62 2.08 3k7bB1 PHE 119 HB2 -2.56 0.12 0.10 -0.04 3.15 0.76 3k7bB1 PHE 119 HB3 -0.77 -0.01 0.13 -0.04 3.06 2.37 3k7bB1 PHE 119 HD2 -0.59 0.00 -0.08 -0.04 7.28 6.56 3k7bB1 PHE 119 HE2 -0.12 0.11 -0.07 -0.04 7.38 7.25 3k7bB1 PHE 119 HZ -0.11 0.13 -0.08 -0.04 7.32 7.23 3k7bB1 SER 120 H -0.26 0.27 0.19 -0.55 8.46 8.11 3k7bB1 SER 120 HA -0.53 0.07 0.38 -0.75 4.49 3.65 3k7bB1 SER 120 HB2 -0.15 0.01 0.16 -0.04 3.95 3.93 3k7bB1 SER 120 HB3 -0.16 0.00 0.04 -0.04 3.93 3.77 3k7bB1 ASP 121 H -0.28 0.16 -0.13 -0.55 8.40 7.60 3k7bB1 ASP 121 HA -0.20 0.10 0.55 -0.75 4.63 4.32 3k7bB1 ASP 121 HB2 -0.15 -0.01 0.07 -0.04 2.71 2.58 3k7bB1 ASP 121 HB3 -0.11 0.04 0.02 -0.04 2.70 2.62 3k7bB1 ALA 122 H -0.54 0.15 -0.28 -0.55 8.40 7.18 3k7bB1 ALA 122 HA -1.07 0.07 0.34 -0.75 4.34 2.92 3k7bB1 ALA 122 HB3 -0.85 0.05 -0.06 -0.04 1.41 0.51 3k7bB1 ALA 123 H -0.82 0.64 -0.16 -0.55 8.40 7.51 3k7bB1 ALA 123 HA -0.33 0.01 0.32 -0.75 4.34 3.58 3k7bB1 ALA 123 HB3 -0.75 0.02 0.04 -0.04 1.41 0.68 3k7bB1 ALA 124 H -0.34 0.46 -0.20 -0.55 8.40 7.78 3k7bB1 ALA 124 HA -0.14 0.01 0.39 -0.75 4.34 3.84 3k7bB1 ALA 124 HB3 -0.15 0.02 0.13 -0.04 1.41 1.37 3k7bB1 ASN 125 H -0.21 0.66 -0.24 -0.55 8.53 8.20 3k7bB1 ASN 125 HA -0.06 -0.04 0.31 -0.75 4.76 4.22 3k7bB1 ASN 125 HB2 -0.13 0.16 0.13 -0.04 2.88 3.01 3k7bB1 ASN 125 HB3 -0.10 0.10 0.08 -0.04 2.79 2.82 3k7bB1 ASN 125 HD21 0.05 -0.03 -0.03 -0.04 7.03 6.98 3k7bB1 ASN 125 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 3k7bB1 CYS 126 H -0.13 0.57 -0.17 -0.55 8.50 8.23 3k7bB1 CYS 126 HA -0.02 0.00 0.29 -0.75 4.58 4.10 3k7bB1 CYS 126 HB2 -0.06 0.09 -0.05 -0.04 2.97 2.91 3k7bB1 CYS 126 HB3 -0.00 -0.08 -0.53 -0.04 2.97 2.31 3k7bB1 THR 127 H -0.08 0.57 -0.16 -0.55 8.28 8.06 3k7bB1 THR 127 HA -0.03 0.15 0.45 -0.75 4.39 4.21 3k7bB1 THR 127 HB -0.07 0.11 0.17 -0.04 4.32 4.49 3k7bB1 THR 127 HG23 -0.04 -0.04 -0.02 -0.04 1.22 1.08 3k7bB1 ALA 128 H -0.05 0.62 -0.20 -0.55 8.40 8.23 3k7bB1 ALA 128 HA -0.02 -0.04 0.42 -0.75 4.34 3.95 3k7bB1 ALA 128 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 3k7bB1 GLU 129 H -0.01 0.40 -0.52 -0.55 8.60 7.93 3k7bB1 GLU 129 HA 0.01 0.09 0.74 -0.75 4.29 4.39 3k7bB1 GLU 129 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 3k7bB1 GLU 129 HB3 0.04 -0.08 0.13 -0.04 1.99 2.04 3k7bB1 GLU 129 HG2 0.04 -0.05 -0.10 -0.04 2.34 2.20 3k7bB1 GLU 129 HG3 0.02 0.30 -0.01 -0.04 2.34 2.61 3k7bB1 SER 130 H -0.01 0.41 -0.46 -0.55 8.46 7.86 3k7bB1 SER 130 HA -0.01 0.03 0.34 -0.75 4.49 4.10 3k7bB1 SER 130 HB2 0.00 0.09 -0.10 -0.04 3.95 3.89 3k7bB1 SER 130 HB3 -0.00 -0.09 0.22 -0.04 3.93 4.02 3k7bB1 SER 131 H -0.01 0.55 -0.21 -0.55 8.46 8.25 3k7bB1 SER 131 HA -0.01 0.20 0.89 -0.75 4.49 4.81 3k7bB1 SER 131 HB2 0.01 -0.09 -0.12 -0.04 3.95 3.71 3k7bB1 SER 131 HB3 0.00 -0.06 -0.13 -0.04 3.93 3.70 3k7bB1 THR 132 H -0.02 0.43 0.29 -0.55 8.28 8.43 3k7bB1 THR 132 HA -0.01 0.15 0.80 -0.75 4.39 4.58 3k7bB1 THR 132 HB 0.01 0.04 0.10 -0.04 4.32 4.43 3k7bB1 THR 132 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 3k7bB1 LEU 133 H 0.05 0.08 0.14 -0.55 8.37 8.08 3k7bB1 LEU 133 HA 0.15 0.35 0.68 -0.75 4.35 4.78 3k7bB1 LEU 133 HB2 0.15 -0.13 -0.07 -0.04 1.64 1.55 3k7bB1 LEU 133 HB3 0.24 0.21 -0.08 -0.04 1.64 1.97 3k7bB1 LEU 133 HG 0.01 -0.07 -0.10 -0.04 1.64 1.43 3k7bB1 LEU 133 HD13 0.08 -0.02 -0.23 -0.04 0.93 0.72 3k7bB1 LEU 133 HD23 0.21 0.08 -0.11 -0.04 0.89 1.03 3k7bB1 PRO 134 HA 0.09 0.08 0.39 -0.51 4.44 4.49 3k7bB1 PRO 134 HB2 0.13 -0.01 -0.12 -0.04 2.28 2.24 3k7bB1 PRO 134 HB3 0.26 0.02 -0.02 -0.04 2.02 2.24 3k7bB1 PRO 134 HG2 0.27 0.02 0.01 -0.04 2.03 2.29 3k7bB1 PRO 134 HG3 0.28 0.02 -0.06 -0.04 2.03 2.23 3k7bB1 PRO 134 HD2 0.26 0.33 0.29 -0.04 3.68 4.51 3k7bB1 PRO 134 HD3 0.27 0.41 0.34 -0.04 3.65 4.63 3k7bB1 ASN 135 H 0.07 0.23 0.12 -0.55 8.53 8.40 3k7bB1 ASN 135 HA 0.06 0.04 0.96 -0.75 4.76 5.07 3k7bB1 ASN 135 HB2 0.03 -0.00 0.07 -0.04 2.88 2.94 3k7bB1 ASN 135 HB3 0.04 0.12 0.01 -0.04 2.79 2.91 3k7bB1 ASN 135 HD21 0.01 0.08 -0.06 -0.04 7.03 7.02 3k7bB1 ASN 135 HD22 0.02 0.02 -0.07 -0.04 7.74 7.66 3k7bB1 LYS 136 H 0.04 0.15 0.09 -0.55 8.42 8.14 3k7bB1 LYS 136 HA -0.00 0.08 0.30 -0.75 4.32 3.94 3k7bB1 LYS 136 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 3k7bB1 LYS 136 HB3 0.01 -0.07 0.14 -0.04 1.79 1.82 3k7bB1 LYS 136 HG2 -0.02 -0.01 -0.19 -0.04 1.46 1.21 3k7bB1 LYS 136 HG3 -0.01 0.07 0.04 -0.04 1.46 1.52 3k7bB1 LYS 136 HD2 -0.00 -0.10 -0.06 -0.04 1.69 1.49 3k7bB1 LYS 136 HD3 -0.01 0.22 -0.07 -0.04 1.68 1.78 3k7bB1 LYS 136 HE2 0.01 -0.15 0.01 -0.04 2.99 2.81 3k7bB1 LYS 136 HE3 -0.00 0.17 -0.02 -0.04 2.99 3.10 3k7bB1 SER 137 H 0.00 0.05 -0.12 -0.55 8.46 7.85 3k7bB1 SER 137 HA -0.01 0.11 0.29 -0.75 4.49 4.13 3k7bB1 SER 137 HB2 -0.00 0.05 0.03 -0.04 3.95 3.98 3k7bB1 SER 137 HB3 0.00 -0.00 0.09 -0.04 3.93 3.97 3k7bB1 ASP 138 H -0.00 0.16 -0.37 -0.55 8.40 7.64 3k7bB1 ASP 138 HA -0.01 0.12 0.54 -0.75 4.63 4.52 3k7bB1 ASP 138 HB2 0.02 0.02 0.06 -0.04 2.71 2.76 3k7bB1 ASP 138 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 3k7bB1 VAL 139 H -0.06 0.47 -0.18 -0.55 8.24 7.92 3k7bB1 VAL 139 HA -0.29 0.18 0.79 -0.75 4.13 4.05 3k7bB1 VAL 139 HB -0.35 -0.14 -0.08 -0.04 2.12 1.52 3k7bB1 VAL 139 HG13 -0.16 -0.00 -0.19 -0.04 0.97 0.57 3k7bB1 VAL 139 HG23 -0.09 0.04 -0.04 -0.04 0.95 0.81 3k7bB1 ILE 141 HA -0.04 -0.06 0.29 -0.75 4.18 3.62 3k7bB1 ILE 141 HB -0.00 -0.06 0.17 -0.04 1.89 1.96 3k7bB1 ILE 141 HG12 -0.03 0.09 -0.02 -0.04 1.49 1.49 3k7bB1 ILE 141 HG13 -0.03 -0.00 -0.23 -0.04 1.21 0.91 3k7bB1 ILE 141 HG23 -0.01 -0.01 0.07 -0.04 0.93 0.94 3k7bB1 ILE 141 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 3k7bB1 THR 142 H -0.17 0.53 0.78 -0.55 8.28 8.88 3k7bB1 THR 142 HA -0.08 0.20 0.93 -0.75 4.39 4.69 3k7bB1 THR 142 HB -0.83 -0.11 0.14 -0.04 4.32 3.48 3k7bB1 THR 142 HG23 -0.35 0.06 -0.31 -0.04 1.22 0.58 3k7bB1 TRP 143 H 0.04 0.20 0.18 -0.55 7.97 7.83 3k7bB1 TRP 143 HA -0.03 0.11 0.42 -0.75 4.62 4.36 3k7bB1 TRP 143 HB2 0.03 0.02 0.11 -0.04 3.23 3.35 3k7bB1 TRP 143 HB3 -0.00 0.04 0.14 -0.04 3.23 3.36 3k7bB1 TRP 143 HD1 0.04 0.02 0.12 -0.04 7.22 7.36 3k7bB1 TRP 143 HE1 0.25 0.02 0.07 -0.04 10.20 10.51 3k7bB1 TRP 143 HE3 0.08 -0.02 -0.21 -0.04 7.59 7.39 3k7bB1 TRP 143 HZ2 0.07 0.25 0.09 -0.04 7.44 7.82 3k7bB1 TRP 143 HZ3 -0.52 0.00 -0.04 -0.04 7.13 6.53 3k7bB1 TRP 143 HH2 -0.13 -0.07 0.05 -0.04 7.19 7.01 3k7bB1 LEU 144 H -1.05 0.07 -0.39 -0.55 8.37 6.45 3k7bB1 LEU 144 HA -0.73 0.05 0.35 -0.75 4.35 3.26 3k7bB1 LEU 144 HB2 -0.86 0.12 -0.01 -0.04 1.64 0.85 3k7bB1 LEU 144 HB3 -0.93 -0.02 -0.03 -0.04 1.64 0.62 3k7bB1 LEU 144 HG -1.97 -0.06 -0.01 -0.04 1.64 -0.44 3k7bB1 LEU 144 HD13 -1.18 0.03 -0.09 -0.04 0.93 -0.36 3k7bB1 LEU 144 HD23 -1.51 0.00 -0.10 -0.04 0.89 -0.77 3k7bB1 ILE 145 H -0.24 0.53 -0.27 -0.55 8.25 7.73 3k7bB1 ILE 145 HA -0.15 -0.03 0.25 -0.75 4.18 3.50 3k7bB1 ILE 145 HB -0.13 0.27 0.07 -0.04 1.89 2.06 3k7bB1 ILE 145 HG12 -0.05 0.02 -0.09 -0.04 1.49 1.33 3k7bB1 ILE 145 HG13 -0.05 -0.08 -0.15 -0.04 1.21 0.88 3k7bB1 ILE 145 HG23 -0.04 0.03 -0.08 -0.04 0.93 0.80 3k7bB1 ILE 145 HD13 -0.07 0.02 -0.13 -0.04 0.88 0.66 3k7bB1 ASP 146 H 0.02 0.31 -0.29 -0.55 8.40 7.89 3k7bB1 ASP 146 HA -0.05 0.04 0.37 -0.75 4.63 4.23 3k7bB1 ASP 146 HB2 -0.07 0.05 0.05 -0.04 2.71 2.70 3k7bB1 ASP 146 HB3 -0.15 -0.02 0.05 -0.04 2.70 2.54 3k7bB1 TYR 147 H 0.17 0.29 -0.28 -0.55 8.29 7.92 3k7bB1 TYR 147 HA 0.05 0.14 0.65 -0.75 4.56 4.65 3k7bB1 TYR 147 HB2 -0.27 0.08 0.12 -0.04 3.06 2.96 3k7bB1 TYR 147 HB3 0.08 -0.04 -0.04 -0.04 2.98 2.94 3k7bB1 TYR 147 HD2 0.09 0.04 0.01 -0.04 7.15 7.25 3k7bB1 TYR 147 HE2 0.26 -0.00 -0.03 -0.04 6.85 7.04 3k7bB1 VAL 148 H -0.10 0.39 0.01 -0.55 8.24 7.99 3k7bB1 VAL 148 HA 0.25 0.10 0.41 -0.75 4.13 4.13 3k7bB1 VAL 148 HB -0.00 -0.04 -0.00 -0.04 2.12 2.04 3k7bB1 VAL 148 HG13 -0.69 0.02 -0.08 -0.04 0.97 0.18 3k7bB1 VAL 148 HG23 -0.12 -0.01 -0.25 -0.04 0.95 0.54 3k7bB1 GLU 149 H 0.00 0.27 -0.50 -0.55 8.60 7.83 3k7bB1 GLU 149 HA -0.01 0.01 0.27 -0.75 4.29 3.81 3k7bB1 GLU 149 HB2 -0.02 0.09 0.00 -0.04 2.09 2.11 3k7bB1 GLU 149 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.97 3k7bB1 GLU 149 HG2 -0.02 0.04 -0.25 -0.04 2.34 2.07 3k7bB1 GLU 149 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 3k7bB1 ASP 150 H -0.02 0.85 0.33 -0.55 8.40 9.00 3k7bB1 ASP 150 HA -0.08 -0.04 0.32 -0.75 4.63 4.08 3k7bB1 ASP 150 HB2 -0.03 -0.08 -0.17 -0.04 2.71 2.38 3k7bB1 ASP 150 HB3 -0.03 0.14 0.14 -0.04 2.70 2.91 3k7bB1 THR 151 H 0.02 0.40 -0.09 -0.55 8.28 8.06 3k7bB1 THR 151 HA -0.12 0.18 0.82 -0.75 4.39 4.52 3k7bB1 THR 151 HB 0.18 -0.08 -0.10 -0.04 4.32 4.28 3k7bB1 THR 151 HG23 0.13 0.02 -0.26 -0.04 1.22 1.06 3k7bB1 TRP 152 H 0.14 0.44 0.22 -0.55 7.97 8.22 3k7bB1 TRP 152 HA 0.14 -0.00 0.26 -0.75 4.62 4.26 3k7bB1 TRP 152 HB2 0.19 -0.06 0.08 -0.04 3.23 3.39 3k7bB1 TRP 152 HB3 0.32 0.05 -0.11 -0.04 3.23 3.45 3k7bB1 TRP 152 HD1 0.04 -0.02 -0.15 -0.04 7.22 7.05 3k7bB1 TRP 152 HE1 0.09 0.46 0.40 -0.04 10.20 11.11 3k7bB1 TRP 152 HE3 0.08 -0.08 -0.43 -0.04 7.59 7.12 3k7bB1 TRP 152 HZ2 0.11 0.22 -0.19 -0.04 7.44 7.54 3k7bB1 TRP 152 HZ3 -0.04 0.16 -0.12 -0.04 7.13 7.09 3k7bB1 TRP 152 HH2 0.06 0.09 -0.01 -0.04 7.19 7.28 3k7bB1 GLY 153 H 0.40 0.46 0.22 -0.55 8.43 8.96 3k7bB1 GLY 153 HA2 0.21 0.28 0.79 -0.51 4.01 4.79 3k7bB1 GLY 153 HA3 0.16 -0.05 0.38 -0.51 4.01 3.98 3k7bB1 SER 154 H 0.13 0.51 0.21 -0.55 8.46 8.77 3k7bB1 SER 154 HA 0.26 0.09 0.37 -0.75 4.49 4.45 3k7bB1 SER 154 HB2 0.09 -0.01 0.11 -0.04 3.95 4.10 3k7bB1 SER 154 HB3 0.10 0.16 -0.03 -0.04 3.93 4.12 3k7bB1 ASP 155 H 0.05 0.02 -0.48 -0.55 8.40 7.44 3k7bB1 ASP 155 HA -0.03 0.21 0.70 -0.75 4.63 4.76 3k7bB1 ASP 155 HB2 -0.03 0.05 0.13 -0.04 2.71 2.81 3k7bB1 ASP 155 HB3 0.00 -0.05 0.03 -0.04 2.70 2.64 3k7bB1 GLY 156 H -0.36 0.40 -0.31 -0.55 8.43 7.62 3k7bB1 GLY 156 HA2 -2.55 0.02 0.25 -0.51 4.01 1.22 3k7bB1 GLY 156 HA3 -0.81 0.11 0.49 -0.51 4.01 3.28 3k7bB1 ASN 157 H -0.01 -0.03 -0.30 -0.55 8.53 7.64 3k7bB1 ASN 157 HA 0.23 0.28 0.94 -0.75 4.76 5.46 3k7bB1 ASN 157 HB2 0.03 -0.12 -0.08 -0.04 2.88 2.66 3k7bB1 ASN 157 HB3 0.04 0.15 -0.02 -0.04 2.79 2.92 3k7bB1 ASN 157 HD21 -0.02 -0.00 -0.09 -0.04 7.03 6.87 3k7bB1 ASN 157 HD22 -0.02 -0.07 -0.12 -0.04 7.74 7.49 3k7bB1 PRO 158 HA -0.09 0.17 0.25 -0.51 4.44 4.26 3k7bB1 PRO 158 HB2 -0.10 -0.02 -0.04 -0.04 2.28 2.07 3k7bB1 PRO 158 HB3 -0.25 0.08 -0.12 -0.04 2.02 1.69 3k7bB1 PRO 158 HG2 -0.22 0.04 -0.01 -0.04 2.03 1.81 3k7bB1 PRO 158 HG3 -0.74 0.07 -0.11 -0.04 2.03 1.21 3k7bB1 PRO 158 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 3k7bB1 PRO 158 HD3 0.13 0.19 0.16 -0.04 3.65 4.08 3k7bB1 ILE 159 H 0.03 0.69 0.28 -0.55 8.25 8.70 3k7bB1 ILE 159 HA 0.02 -0.01 0.51 -0.75 4.18 3.95 3k7bB1 ILE 159 HB 0.03 0.17 0.08 -0.04 1.89 2.13 3k7bB1 ILE 159 HG12 0.06 -0.19 -0.02 -0.04 1.49 1.31 3k7bB1 ILE 159 HG13 0.11 0.09 -0.02 -0.04 1.21 1.35 3k7bB1 ILE 159 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 3k7bB1 ILE 159 HD13 0.09 0.02 -0.18 -0.04 0.88 0.78 3k7bB1 THR 160 H -0.00 0.17 0.19 -0.55 8.28 8.09 3k7bB1 THR 160 HA -0.02 0.16 0.89 -0.75 4.39 4.66 3k7bB1 THR 160 HB -0.01 -0.20 0.15 -0.04 4.32 4.22 3k7bB1 THR 160 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.15 3k7bB1 LYS 161 H -0.02 0.10 0.14 -0.55 8.42 8.10 3k7bB1 LYS 161 HA -0.03 0.17 0.55 -0.75 4.32 4.26 3k7bB1 LYS 161 HB2 -0.02 -0.05 0.06 -0.04 1.87 1.83 3k7bB1 LYS 161 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 3k7bB1 LYS 161 HG2 -0.03 0.06 -0.09 -0.04 1.46 1.36 3k7bB1 LYS 161 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.34 3k7bB1 LYS 161 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 3k7bB1 LYS 161 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3k7bB1 LYS 161 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.93 3k7bB1 LYS 161 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 3k7bB1 THR 162 H -0.01 -0.07 -0.10 -0.55 8.28 7.55 3k7bB1 THR 162 HA -0.01 0.11 0.52 -0.75 4.39 4.25 3k7bB1 THR 162 HB -0.01 0.00 0.06 -0.04 4.32 4.33 3k7bB1 THR 162 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.18 3k7bB1 THR 163 H -0.01 0.04 0.13 -0.55 8.28 7.89 3k7bB1 THR 163 HA -0.01 0.20 0.57 -0.75 4.39 4.40 3k7bB1 THR 163 HB -0.00 -0.07 0.10 -0.04 4.32 4.30 3k7bB1 THR 163 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.10 3k7bB1 SER 164 H -0.00 -0.03 0.01 -0.55 8.46 7.89 3k7bB1 SER 164 HA -0.00 0.24 0.77 -0.75 4.49 4.74 3k7bB1 SER 164 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 3k7bB1 SER 164 HB3 -0.00 -0.05 0.14 -0.04 3.93 3.98 3k7bB1 ASP 165 H -0.00 0.16 0.03 -0.55 8.40 8.05 3k7bB1 ASP 165 HA -0.00 0.26 0.57 -0.75 4.63 4.70 3k7bB1 ASP 165 HB2 -0.00 0.03 -0.01 -0.04 2.71 2.69 3k7bB1 ASP 165 HB3 -0.00 -0.02 0.09 -0.04 2.70 2.73 3k7bB1 SER 169 HA 0.01 -0.03 0.16 -0.75 4.49 3.88 3k7bB1 SER 169 HB2 0.01 0.03 -0.08 -0.04 3.95 3.88 3k7bB1 SER 169 HB3 0.02 -0.12 0.06 -0.04 3.93 3.85 3k7bB1 ASP 170 H 0.02 0.13 0.03 -0.55 8.40 8.04 3k7bB1 ASP 170 HA 0.03 0.06 0.52 -0.75 4.63 4.49 3k7bB1 ASP 170 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 3k7bB1 ASP 170 HB3 0.03 0.05 0.18 -0.04 2.70 2.91 3k7bB1 VAL 171 H 0.05 0.48 0.27 -0.55 8.24 8.49 3k7bB1 VAL 171 HA 0.16 0.07 0.31 -0.75 4.13 3.91 3k7bB1 VAL 171 HB 0.07 -0.07 0.13 -0.04 2.12 2.21 3k7bB1 VAL 171 HG13 0.27 0.03 0.02 -0.04 0.97 1.26 3k7bB1 VAL 171 HG23 0.07 0.08 0.07 -0.04 0.95 1.13 3k7bB1 SER 172 H 0.06 0.06 -0.10 -0.55 8.46 7.93 3k7bB1 SER 172 HA 0.05 0.11 0.42 -0.75 4.49 4.32 3k7bB1 SER 172 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 3k7bB1 SER 172 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 3k7bB1 GLN 173 H 0.09 0.28 -0.62 -0.55 8.47 7.67 3k7bB1 GLN 173 HA 0.07 0.18 0.88 -0.75 4.36 4.74 3k7bB1 GLN 173 HB2 0.05 0.02 0.07 -0.04 2.15 2.25 3k7bB1 GLN 173 HB3 0.04 -0.03 0.19 -0.04 2.02 2.18 3k7bB1 GLN 173 HG2 0.03 0.07 -0.09 -0.04 2.40 2.38 3k7bB1 GLN 173 HG3 0.03 -0.11 -0.25 -0.04 2.39 2.03 3k7bB1 GLN 173 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 3k7bB1 GLN 173 HE22 0.03 0.01 0.00 -0.04 7.69 7.68 3k7bB1 GLU 174 H 0.22 0.48 -0.13 -0.55 8.60 8.62 3k7bB1 GLU 174 HA 0.11 0.13 0.96 -0.75 4.29 4.74 3k7bB1 GLU 174 HB2 0.26 0.11 0.09 -0.04 2.09 2.51 3k7bB1 GLU 174 HB3 0.08 0.01 0.04 -0.04 1.99 2.09 3k7bB1 GLU 174 HG2 0.05 -0.01 -0.05 -0.04 2.34 2.30 3k7bB1 GLU 174 HG3 0.09 0.28 -0.22 -0.04 2.34 2.45 3k7bB1 VAL 175 H 0.12 0.19 0.19 -0.55 8.24 8.20 3k7bB1 VAL 175 HA 0.54 0.38 0.87 -0.75 4.13 5.17 3k7bB1 VAL 175 HB 0.34 -0.08 -0.02 -0.04 2.12 2.31 3k7bB1 VAL 175 HG13 0.18 -0.02 -0.26 -0.04 0.97 0.83 3k7bB1 VAL 175 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 3k7bB1 ARG 176 H 0.47 0.57 0.38 -0.55 8.46 9.33 3k7bB1 ARG 176 HA 0.20 0.07 0.62 -0.75 4.34 4.47 3k7bB1 ARG 176 HB2 -1.38 -0.07 -0.06 -0.04 1.90 0.34 3k7bB1 ARG 176 HB3 -0.45 0.12 0.25 -0.04 1.80 1.69 3k7bB1 ARG 176 HG2 -0.15 0.03 0.23 -0.04 1.67 1.74 3k7bB1 ARG 176 HG3 -0.22 0.33 -0.05 -0.04 1.67 1.69 3k7bB1 ARG 176 HD2 -1.03 -0.08 -0.19 -0.04 3.22 1.88 3k7bB1 ARG 176 HD3 -0.49 0.08 -0.22 -0.04 3.22 2.55 3k7bB1 LYS 177 H -0.22 0.16 0.23 -0.55 8.42 8.04 3k7bB1 LYS 177 HA 0.01 0.23 0.56 -0.75 4.32 4.37 3k7bB1 LYS 177 HB2 -0.21 -0.00 0.07 -0.04 1.87 1.68 3k7bB1 LYS 177 HB3 -0.27 0.13 0.15 -0.04 1.79 1.77 3k7bB1 LYS 177 HG2 -0.62 0.13 -0.16 -0.04 1.46 0.77 3k7bB1 LYS 177 HG3 -0.85 -0.10 0.04 -0.04 1.46 0.52 3k7bB1 LYS 177 HD2 -0.26 -0.06 0.02 -0.04 1.69 1.35 3k7bB1 LYS 177 HD3 -0.36 0.09 0.10 -0.04 1.68 1.47 3k7bB1 LYS 177 HE2 -0.31 -0.02 0.04 -0.04 2.99 2.66 3k7bB1 LYS 177 HE3 -0.17 0.05 0.01 -0.04 2.99 2.84 3k7bB1 TYR 178 H -0.31 0.47 0.31 -0.55 8.29 8.22 3k7bB1 TYR 178 HA 0.13 0.05 0.64 -0.75 4.56 4.63 3k7bB1 TYR 178 HB2 0.20 0.09 0.03 -0.04 3.06 3.34 3k7bB1 TYR 178 HB3 0.41 0.04 -0.15 -0.04 2.98 3.24 3k7bB1 TYR 178 HD2 0.05 0.06 -0.25 -0.04 7.15 6.97 3k7bB1 TYR 178 HE2 -0.22 0.11 -0.08 -0.04 6.85 6.61 3k7bB1 PHE 179 H 0.44 0.25 0.17 -0.55 8.34 8.65 3k7bB1 PHE 179 HA 0.12 0.28 0.82 -0.75 4.62 5.09 3k7bB1 PHE 179 HB2 0.20 0.00 0.03 -0.04 3.15 3.34 3k7bB1 PHE 179 HB3 0.21 -0.01 -0.21 -0.04 3.06 3.01 3k7bB1 PHE 179 HD2 0.12 -0.02 -0.38 -0.04 7.28 6.96 3k7bB1 PHE 179 HE2 0.05 0.13 -0.20 -0.04 7.38 7.32 3k7bB1 PHE 179 HZ 0.12 0.03 -0.16 -0.04 7.32 7.27 3k7bB1 CYS 180 H 0.26 0.53 0.24 -0.55 8.50 8.98 3k7bB1 CYS 180 HA 0.12 0.24 0.85 -0.75 4.58 5.03 3k7bB1 CYS 180 HB2 0.20 -0.01 0.12 -0.04 2.97 3.24 3k7bB1 CYS 180 HB3 0.07 0.05 -0.05 -0.04 2.97 3.00 3k7bB1 VAL 181 H -0.02 0.88 0.29 -0.55 8.24 8.84 3k7bB1 VAL 181 HA -0.28 0.28 0.96 -0.75 4.13 4.34 3k7bB1 VAL 181 HB -0.18 -0.02 -0.01 -0.04 2.12 1.87 3k7bB1 VAL 181 HG13 -0.59 -0.01 -0.25 -0.04 0.97 0.09 3k7bB1 VAL 181 HG23 -0.42 -0.00 -0.24 -0.04 0.95 0.25 3k7bB1 LYS 182 H -0.12 0.59 0.35 -0.55 8.42 8.68 3k7bB1 LYS 182 HA -0.04 0.18 0.88 -0.75 4.32 4.59 3k7bB1 LYS 182 HB2 -0.00 0.10 -0.10 -0.04 1.87 1.82 3k7bB1 LYS 182 HB3 -0.00 -0.03 0.11 -0.04 1.79 1.83 3k7bB1 LYS 182 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 3k7bB1 LYS 182 HG3 0.00 -0.14 -0.11 -0.04 1.46 1.17 3k7bB1 LYS 182 HD2 -0.01 -0.09 0.19 -0.04 1.69 1.73 3k7bB1 LYS 182 HD3 0.00 0.25 0.03 -0.04 1.68 1.92 3k7bB1 LYS 182 HE2 0.01 -0.12 0.03 -0.04 2.99 2.87 3k7bB1 LYS 182 HE3 0.00 0.06 0.07 -0.04 2.99 3.08 3k7bB1 THR 183 H -0.02 0.20 0.10 -0.55 8.28 8.01 3k7bB1 THR 183 HA -0.03 0.16 0.43 -0.75 4.39 4.19 3k7bB1 THR 183 HB -0.00 0.08 0.15 -0.04 4.32 4.51 3k7bB1 THR 183 HG23 -0.02 0.00 0.05 -0.04 1.22 1.21