============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 9 0.840 81.811 18.846 5.825 -99.200 -91.000 TRP 11 1.040 75.927 20.068 8.324 -99.200 -91.000 TRP6 11 1.020 74.495 18.373 9.127 -99.200 -91.000 TYR 20 0.840 53.061 25.358 25.649 -99.200 -91.000 TYR 23 0.840 42.594 25.922 31.415 -99.200 -91.000 PHE 32 1.000 45.061 30.644 15.082 -99.200 -91.000 HIS 33 0.900 36.913 29.610 15.549 -99.200 -91.000 PHE 34 1.000 37.687 37.360 20.452 -99.200 -91.000 TYR 37 0.840 47.607 38.103 12.694 -99.200 -91.000 HIS 48 0.900 50.375 37.774 34.607 -99.200 -91.000 TRP 60 1.040 50.360 27.579 21.131 -99.200 -91.000 TRP6 60 1.020 48.302 28.161 20.103 -99.200 -91.000 PHE 61 1.000 47.409 33.318 19.810 -99.200 -91.000 TRP 68 1.040 44.294 29.651 9.690 -99.200 -91.000 TRP6 68 1.020 44.302 31.408 8.112 -99.200 -91.000 HIS 72 0.900 47.420 25.614 0.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r5yA1 GLY 74 HA2 0.01 -0.03 0.13 -0.51 4.01 3.61 2r5yA1 GLY 74 HA3 0.01 -0.04 0.14 -0.51 4.01 3.60 2r5yA1 LYS 75 H 0.01 0.21 0.08 -0.55 8.42 8.16 2r5yA1 LYS 75 HA 0.01 0.05 0.63 -0.75 4.32 4.25 2r5yA1 LYS 75 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 2r5yA1 LYS 75 HB3 0.00 0.00 0.13 -0.04 1.79 1.88 2r5yA1 LYS 75 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.30 2r5yA1 LYS 75 HG3 0.00 -0.03 -0.40 -0.04 1.46 0.99 2r5yA1 LYS 75 HD2 -0.00 0.19 -0.12 -0.04 1.69 1.71 2r5yA1 LYS 75 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.56 2r5yA1 LYS 75 HE2 -0.00 -0.08 -0.06 -0.04 2.99 2.81 2r5yA1 LYS 75 HE3 -0.00 -0.04 -0.19 -0.04 2.99 2.71 2r5yA1 LYS 76 H 0.01 0.12 0.18 -0.55 8.42 8.17 2r5yA1 LYS 76 HA 0.02 0.12 0.74 -0.75 4.32 4.45 2r5yA1 LYS 76 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 2r5yA1 LYS 76 HB3 0.04 -0.02 0.01 -0.04 1.79 1.77 2r5yA1 LYS 76 HG2 0.02 0.05 0.01 -0.04 1.46 1.51 2r5yA1 LYS 76 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 2r5yA1 LYS 76 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 2r5yA1 LYS 76 HD3 0.03 0.07 -0.17 -0.04 1.68 1.57 2r5yA1 LYS 76 HE2 0.03 0.09 -0.08 -0.04 2.99 2.99 2r5yA1 LYS 76 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2r5yA1 ASN 77 H 0.02 0.13 0.05 -0.55 8.53 8.18 2r5yA1 ASN 77 HA 0.01 0.24 0.91 -0.75 4.76 5.17 2r5yA1 ASN 77 HB2 0.02 -0.03 0.12 -0.04 2.88 2.94 2r5yA1 ASN 77 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 2r5yA1 ASN 77 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.87 2r5yA1 ASN 77 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 2r5yA1 PRO 78 HA 0.08 0.07 0.41 -0.51 4.44 4.49 2r5yA1 PRO 78 HB2 0.11 0.19 0.03 -0.04 2.28 2.57 2r5yA1 PRO 78 HB3 0.10 -0.01 0.10 -0.04 2.02 2.18 2r5yA1 PRO 78 HG2 -0.00 -0.00 -0.08 -0.04 2.03 1.90 2r5yA1 PRO 78 HG3 -0.02 0.03 -0.00 -0.04 2.03 2.00 2r5yA1 PRO 78 HD2 0.00 0.27 -0.05 -0.04 3.68 3.86 2r5yA1 PRO 78 HD3 0.02 0.04 -0.18 -0.04 3.65 3.50 2r5yA1 PRO 79 HA 0.03 0.10 0.43 -0.51 4.44 4.49 2r5yA1 PRO 79 HB2 0.06 -0.00 0.06 -0.04 2.28 2.36 2r5yA1 PRO 79 HB3 0.05 0.02 0.15 -0.04 2.02 2.20 2r5yA1 PRO 79 HG2 0.19 0.03 0.01 -0.04 2.03 2.21 2r5yA1 PRO 79 HG3 0.10 0.01 0.07 -0.04 2.03 2.18 2r5yA1 PRO 79 HD2 0.14 0.06 0.23 -0.04 3.68 4.07 2r5yA1 PRO 79 HD3 0.08 0.13 0.21 -0.04 3.65 4.03 2r5yA1 GLN 80 H 0.09 0.13 -0.60 -0.55 8.47 7.55 2r5yA1 GLN 80 HA -0.10 0.10 0.47 -0.75 4.36 4.08 2r5yA1 GLN 80 HB2 -0.06 0.10 -0.34 -0.04 2.15 1.81 2r5yA1 GLN 80 HB3 -0.29 -0.07 -0.16 -0.04 2.02 1.46 2r5yA1 GLN 80 HG2 -0.53 0.06 -0.20 -0.04 2.40 1.69 2r5yA1 GLN 80 HG3 -0.20 0.02 0.05 -0.04 2.39 2.22 2r5yA1 GLN 80 HE21 -0.16 -0.03 -0.05 -0.04 6.97 6.70 2r5yA1 GLN 80 HE22 -0.40 0.06 -0.08 -0.04 7.69 7.23 2r5yA1 ILE 81 H -0.18 0.17 0.06 -0.55 8.25 7.75 2r5yA1 ILE 81 HA -0.10 0.12 0.68 -0.75 4.18 4.13 2r5yA1 ILE 81 HB -0.13 -0.03 0.15 -0.04 1.89 1.84 2r5yA1 ILE 81 HG12 -0.08 -0.03 -0.03 -0.04 1.49 1.30 2r5yA1 ILE 81 HG13 -0.08 0.00 -0.01 -0.04 1.21 1.09 2r5yA1 ILE 81 HG23 -0.13 0.01 -0.18 -0.04 0.93 0.59 2r5yA1 ILE 81 HD13 -0.08 0.02 -0.07 -0.04 0.88 0.72 2r5yA1 TYR 82 H 0.05 0.17 0.14 -0.55 8.29 8.10 2r5yA1 TYR 82 HA -0.02 0.24 0.77 -0.75 4.56 4.79 2r5yA1 TYR 82 HB2 0.04 -0.03 0.06 -0.04 3.06 3.09 2r5yA1 TYR 82 HB3 0.19 -0.02 0.08 -0.04 2.98 3.20 2r5yA1 TYR 82 HD2 0.09 0.04 0.00 -0.04 7.15 7.24 2r5yA1 TYR 82 HE2 0.06 -0.00 -0.05 -0.04 6.85 6.82 2r5yA1 PRO 83 HA -0.01 0.10 0.42 -0.51 4.44 4.44 2r5yA1 PRO 83 HB2 0.15 -0.04 0.14 -0.04 2.28 2.49 2r5yA1 PRO 83 HB3 0.07 0.07 0.08 -0.04 2.02 2.19 2r5yA1 PRO 83 HG2 0.10 0.05 0.10 -0.04 2.03 2.23 2r5yA1 PRO 83 HG3 0.04 0.08 0.10 -0.04 2.03 2.20 2r5yA1 PRO 83 HD2 0.29 0.08 0.21 -0.04 3.68 4.21 2r5yA1 PRO 83 HD3 0.07 0.20 0.23 -0.04 3.65 4.11 2r5yA1 TRP 84 H 0.35 0.10 -0.08 -0.55 7.97 7.79 2r5yA1 TRP 84 HA 0.02 0.07 0.31 -0.75 4.62 4.27 2r5yA1 TRP 84 HB2 0.01 0.04 0.08 -0.04 3.23 3.31 2r5yA1 TRP 84 HB3 0.02 -0.04 0.09 -0.04 3.23 3.26 2r5yA1 TRP 84 HD1 0.04 -0.05 -0.04 -0.04 7.22 7.13 2r5yA1 TRP 84 HE1 -0.07 -0.00 -0.02 -0.04 10.20 10.06 2r5yA1 TRP 84 HE3 0.01 0.02 -0.14 -0.04 7.59 7.44 2r5yA1 TRP 84 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.37 2r5yA1 TRP 84 HZ3 0.00 0.01 -0.05 -0.04 7.13 7.05 2r5yA1 TRP 84 HH2 0.00 0.00 -0.02 -0.04 7.19 7.13 2r5yA1 MET 85 H -0.72 0.23 -0.78 -0.55 8.47 6.65 2r5yA1 MET 85 HA -1.04 0.05 0.48 -0.75 4.52 3.25 2r5yA1 MET 85 HB2 -0.55 0.33 0.13 -0.04 2.15 2.02 2r5yA1 MET 85 HB3 -0.46 -0.04 0.06 -0.04 2.03 1.55 2r5yA1 MET 85 HG2 -0.92 0.02 0.05 -0.04 2.63 1.74 2r5yA1 MET 85 HG3 -2.71 -0.06 -0.04 -0.04 2.56 -0.30 2r5yA1 MET 85 HE3 -0.14 0.05 0.09 -0.04 2.10 2.05 2r5yA1 LYS 86 H -0.16 0.64 -0.13 -0.55 8.42 8.21 2r5yA1 LYS 86 HA -0.11 0.02 0.60 -0.75 4.32 4.08 2r5yA1 ARG 87 H -0.04 0.01 0.13 -0.55 8.46 8.02 2r5yA1 ARG 87 HA -0.01 0.11 0.43 -0.75 4.34 4.12 2r5yA1 ARG 87 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.89 2r5yA1 ARG 87 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.82 2r5yA1 ARG 87 HG2 -0.03 0.00 0.07 -0.04 1.67 1.67 2r5yA1 ARG 87 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.65 2r5yA1 ARG 87 HD2 -0.00 -0.02 0.05 -0.04 3.22 3.20 2r5yA1 ARG 87 HD3 -0.01 0.06 0.00 -0.04 3.22 3.23 2r5yA1 VAL 88 H 0.01 0.11 0.07 -0.55 8.24 7.87 2r5yA1 VAL 88 HA 0.01 0.08 0.22 -0.75 4.13 3.68 2r5yA1 VAL 88 HB 0.03 0.24 -0.00 -0.04 2.12 2.34 2r5yA1 VAL 88 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 2r5yA1 VAL 88 HG23 0.03 -0.02 0.03 -0.04 0.95 0.95 2r5yA1 GLN 104 HA 0.01 -0.08 0.20 -0.75 4.36 3.73 2r5yA1 GLN 104 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.09 2r5yA1 GLN 104 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 2r5yA1 GLN 104 HG2 0.02 0.00 0.04 -0.04 2.40 2.41 2r5yA1 GLN 104 HG3 0.02 -0.05 -0.15 -0.04 2.39 2.17 2r5yA1 GLN 104 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2r5yA1 GLN 104 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2r5yA1 ARG 105 H 0.01 0.16 -0.00 -0.55 8.46 8.07 2r5yA1 ARG 105 HA 0.01 0.15 0.86 -0.75 4.34 4.60 2r5yA1 ARG 105 HB2 -0.00 0.03 -0.06 -0.04 1.90 1.83 2r5yA1 ARG 105 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.86 2r5yA1 ARG 105 HG2 -0.03 0.11 -0.15 -0.04 1.67 1.56 2r5yA1 ARG 105 HG3 -0.01 -0.00 0.00 -0.04 1.67 1.62 2r5yA1 ARG 105 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.11 2r5yA1 ARG 105 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2r5yA1 THR 106 H 0.03 0.14 0.00 -0.55 8.28 7.91 2r5yA1 THR 106 HA 0.04 -0.02 0.32 -0.75 4.39 3.99 2r5yA1 THR 106 HB 0.10 0.05 0.04 -0.04 4.32 4.46 2r5yA1 THR 106 HG23 0.05 0.01 0.04 -0.04 1.22 1.28 2r5yA1 SER 107 H 0.06 0.09 0.20 -0.55 8.46 8.26 2r5yA1 SER 107 HA -0.03 0.17 0.86 -0.75 4.49 4.73 2r5yA1 SER 107 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 2r5yA1 SER 107 HB3 0.05 -0.06 0.10 -0.04 3.93 3.97 2r5yA1 TYR 108 H 0.07 0.14 0.15 -0.55 8.29 8.10 2r5yA1 TYR 108 HA 0.02 0.12 0.67 -0.75 4.56 4.61 2r5yA1 TYR 108 HB2 0.05 0.02 0.09 -0.04 3.06 3.17 2r5yA1 TYR 108 HB3 -0.02 -0.06 0.05 -0.04 2.98 2.91 2r5yA1 TYR 108 HD2 0.02 0.02 -0.29 -0.04 7.15 6.86 2r5yA1 TYR 108 HE2 0.17 0.01 -0.08 -0.04 6.85 6.91 2r5yA1 THR 109 H 0.08 0.10 0.19 -0.55 8.28 8.10 2r5yA1 THR 109 HA 0.08 0.20 0.54 -0.75 4.39 4.46 2r5yA1 THR 109 HB 0.07 -0.02 0.16 -0.04 4.32 4.48 2r5yA1 THR 109 HG23 0.05 0.06 0.07 -0.04 1.22 1.36 2r5yA1 ARG 110 H 0.06 0.21 0.17 -0.55 8.46 8.34 2r5yA1 ARG 110 HA 0.05 0.12 0.36 -0.75 4.34 4.11 2r5yA1 ARG 110 HB2 0.07 -0.03 0.12 -0.04 1.90 2.01 2r5yA1 ARG 110 HB3 0.05 0.06 0.05 -0.04 1.80 1.92 2r5yA1 ARG 110 HG2 0.04 0.04 0.08 -0.04 1.67 1.80 2r5yA1 ARG 110 HG3 0.04 -0.01 0.12 -0.04 1.67 1.78 2r5yA1 ARG 110 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 2r5yA1 ARG 110 HD3 0.03 0.00 0.03 -0.04 3.22 3.25 2r5yA1 TYR 111 H 0.15 0.06 -0.19 -0.55 8.29 7.75 2r5yA1 TYR 111 HA -0.02 0.10 0.35 -0.75 4.56 4.23 2r5yA1 TYR 111 HB2 -0.02 0.02 0.08 -0.04 3.06 3.10 2r5yA1 TYR 111 HB3 -0.03 -0.06 0.08 -0.04 2.98 2.93 2r5yA1 TYR 111 HD2 -0.04 -0.01 -0.03 -0.04 7.15 7.03 2r5yA1 TYR 111 HE2 -0.03 0.10 -0.01 -0.04 6.85 6.86 2r5yA1 GLN 112 H 0.04 0.00 -0.13 -0.55 8.47 7.84 2r5yA1 GLN 112 HA -0.29 0.08 0.36 -0.75 4.36 3.75 2r5yA1 GLN 112 HB2 -0.09 -0.06 0.16 -0.04 2.15 2.12 2r5yA1 GLN 112 HB3 -0.34 0.05 0.04 -0.04 2.02 1.73 2r5yA1 GLN 112 HG2 -0.10 0.15 0.11 -0.04 2.40 2.52 2r5yA1 GLN 112 HG3 0.01 -0.13 0.13 -0.04 2.39 2.36 2r5yA1 GLN 112 HE21 -0.15 -0.03 0.01 -0.04 6.97 6.76 2r5yA1 GLN 112 HE22 -0.13 0.60 0.13 -0.04 7.69 8.26 2r5yA1 THR 113 H -0.03 0.60 -0.18 -0.55 8.28 8.12 2r5yA1 THR 113 HA -0.15 -0.00 0.31 -0.75 4.39 3.80 2r5yA1 THR 113 HB 0.04 0.05 0.06 -0.04 4.32 4.43 2r5yA1 THR 113 HG23 0.14 -0.00 -0.12 -0.04 1.22 1.20 2r5yA1 LEU 114 H -0.06 0.75 -0.03 -0.55 8.37 8.48 2r5yA1 LEU 114 HA -0.03 -0.01 0.35 -0.75 4.35 3.90 2r5yA1 LEU 114 HB2 -0.02 0.12 0.16 -0.04 1.64 1.86 2r5yA1 LEU 114 HB3 -0.10 0.00 0.12 -0.04 1.64 1.62 2r5yA1 LEU 114 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 2r5yA1 LEU 114 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2r5yA1 LEU 114 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 2r5yA1 GLU 115 H -0.34 0.74 -0.08 -0.55 8.60 8.36 2r5yA1 GLU 115 HA -0.19 -0.01 0.43 -0.75 4.29 3.77 2r5yA1 GLU 115 HB2 -0.46 0.10 0.15 -0.04 2.09 1.84 2r5yA1 GLU 115 HB3 -0.30 -0.06 -0.01 -0.04 1.99 1.58 2r5yA1 GLU 115 HG2 -1.08 0.15 0.06 -0.04 2.34 1.43 2r5yA1 GLU 115 HG3 -1.17 -0.03 -0.04 -0.04 2.34 1.06 2r5yA1 LEU 116 H -0.41 0.72 0.03 -0.55 8.37 8.17 2r5yA1 LEU 116 HA -0.33 -0.04 0.39 -0.75 4.35 3.61 2r5yA1 LEU 116 HB2 -1.10 0.13 0.17 -0.04 1.64 0.80 2r5yA1 LEU 116 HB3 -2.78 -0.03 -0.05 -0.04 1.64 -1.26 2r5yA1 LEU 116 HG -0.60 0.07 0.04 -0.04 1.64 1.11 2r5yA1 LEU 116 HD13 -1.54 -0.03 -0.10 -0.04 0.93 -0.79 2r5yA1 LEU 116 HD23 -0.37 -0.02 -0.03 -0.04 0.89 0.43 2r5yA1 GLU 117 H -0.18 0.75 -0.12 -0.55 8.60 8.51 2r5yA1 GLU 117 HA 0.34 -0.01 0.36 -0.75 4.29 4.22 2r5yA1 GLU 117 HB2 0.10 0.10 0.09 -0.04 2.09 2.33 2r5yA1 GLU 117 HB3 0.06 0.10 0.06 -0.04 1.99 2.16 2r5yA1 GLU 117 HG2 0.11 -0.04 -0.03 -0.04 2.34 2.34 2r5yA1 GLU 117 HG3 0.17 -0.01 -0.02 -0.04 2.34 2.43 2r5yA1 LYS 118 H -0.02 0.48 -0.29 -0.55 8.42 8.04 2r5yA1 LYS 118 HA 0.10 -0.02 0.40 -0.75 4.32 4.05 2r5yA1 LYS 118 HB2 -0.02 0.16 0.18 -0.04 1.87 2.14 2r5yA1 LYS 118 HB3 -0.03 0.12 0.20 -0.04 1.79 2.05 2r5yA1 LYS 118 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.34 2r5yA1 LYS 118 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 2r5yA1 LYS 118 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2r5yA1 LYS 118 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 2r5yA1 LYS 118 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2r5yA1 LYS 118 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2r5yA1 GLU 119 H 0.06 0.60 -0.03 -0.55 8.60 8.68 2r5yA1 GLU 119 HA 0.16 -0.01 0.44 -0.75 4.29 4.12 2r5yA1 GLU 119 HB2 0.13 0.10 0.15 -0.04 2.09 2.43 2r5yA1 GLU 119 HB3 0.51 0.02 -0.06 -0.04 1.99 2.42 2r5yA1 GLU 119 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 2r5yA1 GLU 119 HG3 0.08 -0.05 -0.04 -0.04 2.34 2.28 2r5yA1 PHE 120 H 0.37 0.70 -0.06 -0.55 8.34 8.80 2r5yA1 PHE 120 HA 0.39 0.09 0.21 -0.75 4.62 4.55 2r5yA1 PHE 120 HB2 0.01 -0.00 0.05 -0.04 3.15 3.17 2r5yA1 PHE 120 HB3 0.15 0.14 0.06 -0.04 3.06 3.37 2r5yA1 PHE 120 HD2 0.04 0.02 -0.05 -0.04 7.28 7.26 2r5yA1 PHE 120 HE2 -0.09 0.04 0.00 -0.04 7.38 7.29 2r5yA1 PHE 120 HZ -0.33 0.01 -0.04 -0.04 7.32 6.92 2r5yA1 HIS 121 H 0.30 0.36 -0.55 -0.55 8.41 7.97 2r5yA1 HIS 121 HA -0.15 0.05 0.48 -0.75 4.63 4.26 2r5yA1 HIS 121 HB2 0.10 0.02 0.07 -0.04 3.26 3.41 2r5yA1 HIS 121 HB3 0.09 0.14 0.05 -0.04 3.20 3.45 2r5yA1 HIS 121 HD2 0.07 -0.00 -0.04 -0.04 6.97 6.95 2r5yA1 HIS 121 HE1 0.05 -0.03 0.03 -0.04 7.75 7.75 2r5yA1 PHE 122 H 0.22 0.57 -0.39 -0.55 8.34 8.20 2r5yA1 PHE 122 HA -0.11 0.04 0.66 -0.75 4.62 4.46 2r5yA1 PHE 122 HB2 0.02 -0.03 0.11 -0.04 3.15 3.22 2r5yA1 PHE 122 HB3 0.03 0.26 0.21 -0.04 3.06 3.52 2r5yA1 PHE 122 HD2 -0.01 0.04 0.01 -0.04 7.28 7.27 2r5yA1 PHE 122 HE2 -0.01 -0.06 0.01 -0.04 7.38 7.28 2r5yA1 PHE 122 HZ -0.01 -0.05 0.01 -0.04 7.32 7.22 2r5yA1 ASN 123 H 0.04 0.32 -0.19 -0.55 8.53 8.15 2r5yA1 ASN 123 HA -0.24 -0.01 0.39 -0.75 4.76 4.15 2r5yA1 ASN 123 HB2 -0.11 -0.09 0.10 -0.04 2.88 2.74 2r5yA1 ASN 123 HB3 -0.44 0.18 0.16 -0.04 2.79 2.65 2r5yA1 ASN 123 HD21 0.16 -0.16 0.02 -0.04 7.03 7.01 2r5yA1 ASN 123 HD22 -0.05 -0.06 0.03 -0.04 7.74 7.62 2r5yA1 ARG 124 H -0.28 0.14 0.10 -0.55 8.46 7.87 2r5yA1 ARG 124 HA -0.19 0.11 0.42 -0.75 4.34 3.93 2r5yA1 ARG 124 HB2 -0.24 -0.05 0.06 -0.04 1.90 1.62 2r5yA1 ARG 124 HB3 -0.34 -0.01 0.14 -0.04 1.80 1.55 2r5yA1 ARG 124 HG2 -1.74 0.16 0.06 -0.04 1.67 0.11 2r5yA1 ARG 124 HG3 -0.71 -0.04 0.09 -0.04 1.67 0.97 2r5yA1 ARG 124 HD2 -1.44 0.00 0.01 -0.04 3.22 1.76 2r5yA1 ARG 124 HD3 -1.75 0.03 0.00 -0.04 3.22 1.46 2r5yA1 TYR 125 H 0.13 0.06 -0.71 -0.55 8.29 7.21 2r5yA1 TYR 125 HA 0.07 0.17 0.88 -0.75 4.56 4.93 2r5yA1 TYR 125 HB2 -0.05 -0.04 -0.06 -0.04 3.06 2.88 2r5yA1 TYR 125 HB3 -0.02 -0.01 -0.02 -0.04 2.98 2.89 2r5yA1 TYR 125 HD2 -0.04 -0.07 -0.12 -0.04 7.15 6.89 2r5yA1 TYR 125 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.72 2r5yA1 LEU 126 H -0.01 0.17 0.11 -0.55 8.37 8.09 2r5yA1 LEU 126 HA -0.07 0.21 0.95 -0.75 4.35 4.68 2r5yA1 LEU 126 HB2 -0.33 0.02 -0.01 -0.04 1.64 1.28 2r5yA1 LEU 126 HB3 -0.17 -0.03 -0.20 -0.04 1.64 1.20 2r5yA1 LEU 126 HG -0.25 -0.09 -0.18 -0.04 1.64 1.08 2r5yA1 LEU 126 HD13 -0.47 0.05 -0.27 -0.04 0.93 0.19 2r5yA1 LEU 126 HD23 -0.87 0.00 -0.14 -0.04 0.89 -0.16 2r5yA1 THR 127 H -0.03 0.13 0.15 -0.55 8.28 7.98 2r5yA1 THR 127 HA -0.00 0.22 0.68 -0.75 4.39 4.53 2r5yA1 THR 127 HB -0.00 0.04 0.13 -0.04 4.32 4.45 2r5yA1 THR 127 HG23 0.01 0.07 0.01 -0.04 1.22 1.26 2r5yA1 ARG 128 H -0.00 0.24 0.15 -0.55 8.46 8.29 2r5yA1 ARG 128 HA -0.01 0.09 0.32 -0.75 4.34 3.99 2r5yA1 ARG 128 HB2 -0.00 0.06 0.15 -0.04 1.90 2.07 2r5yA1 ARG 128 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.83 2r5yA1 ARG 128 HG2 0.00 0.04 -0.00 -0.04 1.67 1.67 2r5yA1 ARG 128 HG3 -0.00 -0.01 -0.11 -0.04 1.67 1.51 2r5yA1 ARG 128 HD2 -0.01 -0.04 0.08 -0.04 3.22 3.21 2r5yA1 ARG 128 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 2r5yA1 ARG 129 H -0.00 0.04 -0.37 -0.55 8.46 7.57 2r5yA1 ARG 129 HA 0.00 0.13 0.50 -0.75 4.34 4.22 2r5yA1 ARG 129 HB2 0.00 0.04 0.07 -0.04 1.90 1.97 2r5yA1 ARG 129 HB3 0.00 -0.07 0.11 -0.04 1.80 1.80 2r5yA1 ARG 129 HG2 0.01 0.01 -0.18 -0.04 1.67 1.47 2r5yA1 ARG 129 HG3 0.01 0.02 0.01 -0.04 1.67 1.66 2r5yA1 ARG 129 HD2 0.01 0.04 -0.01 -0.04 3.22 3.21 2r5yA1 ARG 129 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2r5yA1 ARG 130 H -0.00 0.07 0.01 -0.55 8.46 7.98 2r5yA1 ARG 130 HA -0.01 0.05 0.36 -0.75 4.34 3.99 2r5yA1 ARG 130 HB2 0.02 0.01 0.15 -0.04 1.90 2.04 2r5yA1 ARG 130 HB3 -0.03 -0.09 0.15 -0.04 1.80 1.79 2r5yA1 ARG 130 HG2 0.03 0.10 0.00 -0.04 1.67 1.76 2r5yA1 ARG 130 HG3 -0.04 0.02 -0.17 -0.04 1.67 1.44 2r5yA1 ARG 130 HD2 -0.01 -0.08 0.07 -0.04 3.22 3.17 2r5yA1 ARG 130 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 2r5yA1 ARG 131 H -0.04 0.55 -0.47 -0.55 8.46 7.94 2r5yA1 ARG 131 HA -0.09 0.05 0.29 -0.75 4.34 3.84 2r5yA1 ARG 131 HB2 -0.05 0.15 -0.12 -0.04 1.90 1.84 2r5yA1 ARG 131 HB3 -0.04 0.05 -0.07 -0.04 1.80 1.70 2r5yA1 ARG 131 HG2 -0.09 0.01 -0.07 -0.04 1.67 1.47 2r5yA1 ARG 131 HG3 -0.07 0.01 -0.15 -0.04 1.67 1.43 2r5yA1 ARG 131 HD2 -0.03 -0.07 -0.06 -0.04 3.22 3.03 2r5yA1 ARG 131 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 2r5yA1 ILE 132 H -0.03 0.43 -0.16 -0.55 8.25 7.94 2r5yA1 ILE 132 HA -0.10 -0.01 0.51 -0.75 4.18 3.83 2r5yA1 ILE 132 HB 0.01 0.14 0.26 -0.04 1.89 2.25 2r5yA1 ILE 132 HG12 -0.02 0.19 0.15 -0.04 1.49 1.76 2r5yA1 ILE 132 HG13 -0.00 -0.03 0.07 -0.04 1.21 1.21 2r5yA1 ILE 132 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 2r5yA1 ILE 132 HD13 -0.06 -0.03 0.03 -0.04 0.88 0.78 2r5yA1 GLU 133 H 0.00 0.49 -0.00 -0.55 8.60 8.55 2r5yA1 GLU 133 HA 0.09 0.04 0.42 -0.75 4.29 4.09 2r5yA1 GLU 133 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 2r5yA1 GLU 133 HB3 0.03 -0.02 0.06 -0.04 1.99 2.02 2r5yA1 GLU 133 HG2 0.00 0.05 0.02 -0.04 2.34 2.38 2r5yA1 GLU 133 HG3 -0.01 0.12 0.03 -0.04 2.34 2.44 2r5yA1 ILE 134 H -0.02 0.50 -0.30 -0.55 8.25 7.87 2r5yA1 ILE 134 HA -0.02 0.06 0.44 -0.75 4.18 3.91 2r5yA1 ILE 134 HB -0.03 0.01 0.04 -0.04 1.89 1.88 2r5yA1 ILE 134 HG12 -0.07 -0.02 -0.22 -0.04 1.49 1.14 2r5yA1 ILE 134 HG13 -0.06 -0.03 -0.01 -0.04 1.21 1.07 2r5yA1 ILE 134 HG23 -0.05 0.03 0.02 -0.04 0.93 0.90 2r5yA1 ILE 134 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 2r5yA1 ALA 135 H -0.07 0.39 -0.21 -0.55 8.40 7.97 2r5yA1 ALA 135 HA -0.08 -0.02 0.31 -0.75 4.34 3.79 2r5yA1 ALA 135 HB3 -0.15 0.05 -0.06 -0.04 1.41 1.21 2r5yA1 HIS 136 H -0.05 0.48 -0.15 -0.55 8.41 8.15 2r5yA1 HIS 136 HA -0.01 0.03 0.44 -0.75 4.63 4.34 2r5yA1 HIS 136 HB2 -0.01 0.10 0.13 -0.04 3.26 3.44 2r5yA1 HIS 136 HB3 -0.01 -0.02 -0.01 -0.04 3.20 3.11 2r5yA1 HIS 136 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.83 2r5yA1 HIS 136 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 2r5yA1 ALA 137 H 0.06 0.39 -0.27 -0.55 8.40 8.03 2r5yA1 ALA 137 HA 0.05 0.02 0.41 -0.75 4.34 4.08 2r5yA1 ALA 137 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2r5yA1 LEU 138 H -0.01 0.33 -0.52 -0.55 8.37 7.63 2r5yA1 LEU 138 HA 0.06 0.18 0.95 -0.75 4.35 4.79 2r5yA1 LEU 138 HB2 -0.12 0.06 0.07 -0.04 1.64 1.61 2r5yA1 LEU 138 HB3 -0.13 -0.13 0.17 -0.04 1.64 1.50 2r5yA1 LEU 138 HG -0.09 0.08 -0.17 -0.04 1.64 1.43 2r5yA1 LEU 138 HD13 -0.25 -0.03 -0.02 -0.04 0.93 0.58 2r5yA1 LEU 138 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.59 2r5yA1 SER 139 H 0.02 0.37 -0.16 -0.55 8.46 8.14 2r5yA1 SER 139 HA 0.02 0.02 0.34 -0.75 4.49 4.11 2r5yA1 SER 139 HB2 -0.02 0.15 -0.04 -0.04 3.95 4.00 2r5yA1 SER 139 HB3 -0.00 -0.07 0.18 -0.04 3.93 4.00 2r5yA1 LEU 140 H -0.07 0.25 -0.41 -0.55 8.37 7.59 2r5yA1 LEU 140 HA -0.06 0.11 0.84 -0.75 4.35 4.48 2r5yA1 LEU 140 HB2 -0.14 0.02 -0.03 -0.04 1.64 1.45 2r5yA1 LEU 140 HB3 -0.12 -0.11 0.01 -0.04 1.64 1.38 2r5yA1 LEU 140 HG -0.23 0.29 -0.14 -0.04 1.64 1.52 2r5yA1 LEU 140 HD13 -0.56 -0.03 -0.06 -0.04 0.93 0.24 2r5yA1 LEU 140 HD23 -0.30 -0.01 -0.02 -0.04 0.89 0.52 2r5yA1 THR 141 H -0.02 0.06 0.11 -0.55 8.28 7.88 2r5yA1 THR 141 HA -0.06 0.24 0.56 -0.75 4.39 4.38 2r5yA1 THR 141 HB -0.01 -0.11 0.19 -0.04 4.32 4.35 2r5yA1 THR 141 HG23 0.00 0.06 0.03 -0.04 1.22 1.27 2r5yA1 GLU 142 H -0.04 0.17 0.16 -0.55 8.60 8.34 2r5yA1 GLU 142 HA -0.04 0.21 0.40 -0.75 4.29 4.11 2r5yA1 GLU 142 HB2 -0.05 0.03 0.16 -0.04 2.09 2.20 2r5yA1 GLU 142 HB3 -0.01 0.00 0.03 -0.04 1.99 1.97 2r5yA1 GLU 142 HG2 -0.02 -0.02 -0.06 -0.04 2.34 2.20 2r5yA1 GLU 142 HG3 -0.06 0.05 -0.07 -0.04 2.34 2.23 2r5yA1 ARG 143 H 0.01 0.10 0.01 -0.55 8.46 8.03 2r5yA1 ARG 143 HA 0.04 0.10 0.39 -0.75 4.34 4.13 2r5yA1 ARG 143 HB2 0.03 0.05 0.13 -0.04 1.90 2.07 2r5yA1 ARG 143 HB3 0.04 -0.07 0.11 -0.04 1.80 1.84 2r5yA1 ARG 143 HG2 0.06 0.03 -0.16 -0.04 1.67 1.55 2r5yA1 ARG 143 HG3 0.04 0.01 0.02 -0.04 1.67 1.70 2r5yA1 ARG 143 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 2r5yA1 ARG 143 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2r5yA1 GLN 144 H 0.06 0.04 -0.25 -0.55 8.47 7.77 2r5yA1 GLN 144 HA 0.16 0.05 0.27 -0.75 4.36 4.09 2r5yA1 GLN 144 HB2 0.04 0.06 -0.00 -0.04 2.15 2.21 2r5yA1 GLN 144 HB3 0.17 0.08 -0.00 -0.04 2.02 2.22 2r5yA1 GLN 144 HG2 0.15 0.08 0.03 -0.04 2.40 2.61 2r5yA1 GLN 144 HG3 0.07 -0.11 0.05 -0.04 2.39 2.37 2r5yA1 GLN 144 HE21 0.11 0.07 0.02 -0.04 6.97 7.13 2r5yA1 GLN 144 HE22 0.19 0.03 0.00 -0.04 7.69 7.88 2r5yA1 ILE 145 H 0.07 0.29 -0.61 -0.55 8.25 7.46 2r5yA1 ILE 145 HA 0.22 0.08 0.52 -0.75 4.18 4.25 2r5yA1 ILE 145 HB 0.03 0.08 0.13 -0.04 1.89 2.09 2r5yA1 ILE 145 HG12 -0.02 0.26 -0.05 -0.04 1.49 1.64 2r5yA1 ILE 145 HG13 -0.03 -0.00 -0.10 -0.04 1.21 1.03 2r5yA1 ILE 145 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.86 2r5yA1 ILE 145 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 2r5yA1 LYS 146 H 0.10 0.59 0.06 -0.55 8.42 8.62 2r5yA1 LYS 146 HA 0.11 0.02 0.40 -0.75 4.32 4.09 2r5yA1 LYS 146 HB2 0.05 -0.00 0.11 -0.04 1.87 1.99 2r5yA1 LYS 146 HB3 0.08 0.05 0.24 -0.04 1.79 2.11 2r5yA1 LYS 146 HG2 0.08 -0.02 -0.03 -0.04 1.46 1.45 2r5yA1 LYS 146 HG3 0.05 -0.02 0.01 -0.04 1.46 1.45 2r5yA1 LYS 146 HD2 0.06 0.01 -0.10 -0.04 1.69 1.61 2r5yA1 LYS 146 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 2r5yA1 LYS 146 HE2 0.04 -0.03 0.03 -0.04 2.99 3.00 2r5yA1 LYS 146 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2r5yA1 ILE 147 H 0.13 0.70 0.02 -0.55 8.25 8.55 2r5yA1 ILE 147 HA 0.08 0.01 0.39 -0.75 4.18 3.90 2r5yA1 ILE 147 HB 0.14 0.04 0.03 -0.04 1.89 2.05 2r5yA1 ILE 147 HG12 0.05 -0.01 0.01 -0.04 1.49 1.51 2r5yA1 ILE 147 HG13 0.08 0.04 0.02 -0.04 1.21 1.31 2r5yA1 ILE 147 HG23 0.05 0.00 -0.15 -0.04 0.93 0.80 2r5yA1 ILE 147 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 2r5yA1 TRP 148 H 0.36 0.47 -0.34 -0.55 7.97 7.91 2r5yA1 TRP 148 HA 0.01 -0.01 0.35 -0.75 4.62 4.22 2r5yA1 TRP 148 HB2 0.18 0.11 0.16 -0.04 3.23 3.64 2r5yA1 TRP 148 HB3 0.14 0.09 0.09 -0.04 3.23 3.51 2r5yA1 TRP 148 HD1 0.21 -0.02 -0.00 -0.04 7.22 7.37 2r5yA1 TRP 148 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.13 2r5yA1 TRP 148 HE3 -0.74 0.08 -0.42 -0.04 7.59 6.47 2r5yA1 TRP 148 HZ2 -0.13 0.00 -0.06 -0.04 7.44 7.22 2r5yA1 TRP 148 HZ3 -1.14 0.06 -0.12 -0.04 7.13 5.89 2r5yA1 TRP 148 HH2 -0.30 0.04 -0.23 -0.04 7.19 6.66 2r5yA1 PHE 149 H 0.51 0.48 -0.34 -0.55 8.34 8.44 2r5yA1 PHE 149 HA -0.03 0.06 0.54 -0.75 4.62 4.44 2r5yA1 PHE 149 HB2 0.13 0.12 0.19 -0.04 3.15 3.55 2r5yA1 PHE 149 HB3 0.03 0.01 0.00 -0.04 3.06 3.06 2r5yA1 PHE 149 HD2 0.27 0.21 -0.03 -0.04 7.28 7.69 2r5yA1 PHE 149 HE2 0.21 0.06 -0.10 -0.04 7.38 7.50 2r5yA1 PHE 149 HZ 0.20 -0.06 -0.15 -0.04 7.32 7.27 2r5yA1 GLN 150 H 0.11 0.50 -0.01 -0.55 8.47 8.52 2r5yA1 GLN 150 HA -0.00 0.03 0.44 -0.75 4.36 4.07 2r5yA1 GLN 150 HB2 0.05 0.04 0.13 -0.04 2.15 2.33 2r5yA1 GLN 150 HB3 -0.00 0.06 0.21 -0.04 2.02 2.24 2r5yA1 GLN 150 HG2 0.02 -0.03 0.01 -0.04 2.40 2.36 2r5yA1 GLN 150 HG3 -0.01 -0.01 -0.08 -0.04 2.39 2.25 2r5yA1 GLN 150 HE21 0.05 0.01 0.04 -0.04 6.97 7.03 2r5yA1 GLN 150 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2r5yA1 ASN 151 H -0.15 0.67 -0.02 -0.55 8.53 8.49 2r5yA1 ASN 151 HA -0.16 -0.03 0.36 -0.75 4.76 4.18 2r5yA1 ASN 151 HB2 -0.42 0.13 0.10 -0.04 2.88 2.65 2r5yA1 ASN 151 HB3 -0.31 -0.04 -0.01 -0.04 2.79 2.40 2r5yA1 ASN 151 HD21 -0.06 -0.06 -0.04 -0.04 7.03 6.82 2r5yA1 ASN 151 HD22 -0.15 0.00 -0.06 -0.04 7.74 7.50 2r5yA1 ARG 152 H -0.64 0.38 -0.43 -0.55 8.46 7.22 2r5yA1 ARG 152 HA -0.75 -0.01 0.36 -0.75 4.34 3.19 2r5yA1 ARG 152 HB2 -2.07 0.10 0.15 -0.04 1.90 0.04 2r5yA1 ARG 152 HB3 -1.15 0.11 0.16 -0.04 1.80 0.88 2r5yA1 ARG 152 HG2 -1.86 -0.02 -0.02 -0.04 1.67 -0.28 2r5yA1 ARG 152 HG3 -2.19 0.00 -0.08 -0.04 1.67 -0.63 2r5yA1 ARG 152 HD2 -0.73 -0.03 0.08 -0.04 3.22 2.50 2r5yA1 ARG 152 HD3 -1.08 -0.03 -0.01 -0.04 3.22 2.05 2r5yA1 ARG 153 H -0.24 0.54 -0.21 -0.55 8.46 7.99 2r5yA1 ARG 153 HA 0.18 0.08 0.58 -0.75 4.34 4.43 2r5yA1 ARG 153 HB2 -0.01 0.09 0.21 -0.04 1.90 2.16 2r5yA1 ARG 153 HB3 0.11 -0.07 0.05 -0.04 1.80 1.84 2r5yA1 ARG 153 HG2 0.02 -0.04 0.07 -0.04 1.67 1.69 2r5yA1 ARG 153 HG3 -0.08 0.30 0.15 -0.04 1.67 2.00 2r5yA1 ARG 153 HD2 -0.10 -0.07 0.03 -0.04 3.22 3.04 2r5yA1 ARG 153 HD3 -0.46 -0.07 0.00 -0.04 3.22 2.65 2r5yA1 MET 154 H -0.06 0.48 0.02 -0.55 8.47 8.36 2r5yA1 MET 154 HA 0.04 -0.01 0.39 -0.75 4.52 4.18 2r5yA1 MET 154 HB2 -0.08 0.15 0.16 -0.04 2.15 2.33 2r5yA1 MET 154 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.94 2r5yA1 MET 154 HG2 -0.03 0.20 0.06 -0.04 2.63 2.81 2r5yA1 MET 154 HG3 -0.03 -0.05 0.00 -0.04 2.56 2.44 2r5yA1 MET 154 HE3 0.06 0.02 -0.07 -0.04 2.10 2.07 2r5yA1 LYS 155 H -0.11 0.46 -0.36 -0.55 8.42 7.86 2r5yA1 LYS 155 HA -0.05 -0.05 0.40 -0.75 4.32 3.88 2r5yA1 LYS 155 HB2 -0.14 -0.08 0.05 -0.04 1.87 1.65 2r5yA1 LYS 155 HB3 -0.18 0.16 0.08 -0.04 1.79 1.80 2r5yA1 LYS 155 HG2 -0.02 0.10 -0.31 -0.04 1.46 1.18 2r5yA1 LYS 155 HG3 -0.06 -0.09 -0.01 -0.04 1.46 1.26 2r5yA1 LYS 155 HD2 -0.13 -0.06 -0.03 -0.04 1.69 1.43 2r5yA1 LYS 155 HD3 -0.15 0.04 -0.04 -0.04 1.68 1.48 2r5yA1 LYS 155 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.92 2r5yA1 LYS 155 HE3 -0.04 -0.04 -0.04 -0.04 2.99 2.84 2r5yA1 TRP 156 H 0.18 0.19 -0.29 -0.55 7.97 7.51 2r5yA1 TRP 156 HA 0.05 -0.00 0.46 -0.75 4.62 4.37 2r5yA1 TRP 156 HB2 0.21 0.03 0.16 -0.04 3.23 3.59 2r5yA1 TRP 156 HB3 0.14 -0.03 0.20 -0.04 3.23 3.50 2r5yA1 TRP 156 HD1 0.25 -0.05 0.01 -0.04 7.22 7.39 2r5yA1 TRP 156 HE1 0.07 -0.10 0.01 -0.04 10.20 10.13 2r5yA1 TRP 156 HE3 0.10 -0.01 -0.21 -0.04 7.59 7.43 2r5yA1 TRP 156 HZ2 0.03 -0.09 -0.00 -0.04 7.44 7.33 2r5yA1 TRP 156 HZ3 0.07 -0.09 -0.06 -0.04 7.13 7.01 2r5yA1 TRP 156 HH2 0.04 -0.08 -0.02 -0.04 7.19 7.09 2r5yA1 LYS 157 H 0.23 0.87 0.01 -0.55 8.42 8.97 2r5yA1 LYS 157 HA 0.02 -0.03 0.35 -0.75 4.32 3.91 2r5yA1 LYS 157 HB2 0.18 -0.06 0.04 -0.04 1.87 1.99 2r5yA1 LYS 157 HB3 0.07 0.07 0.18 -0.04 1.79 2.07 2r5yA1 LYS 157 HG2 0.04 -0.03 -0.18 -0.04 1.46 1.24 2r5yA1 LYS 157 HG3 0.08 -0.03 0.01 -0.04 1.46 1.47 2r5yA1 LYS 157 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.61 2r5yA1 LYS 157 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 2r5yA1 LYS 157 HE2 0.04 0.10 0.06 -0.04 2.99 3.15 2r5yA1 LYS 157 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 2r5yA1 LYS 158 H 0.01 0.57 -0.11 -0.55 8.42 8.33 2r5yA1 LYS 158 HA 0.01 -0.09 0.43 -0.75 4.32 3.91 2r5yA1 LYS 158 HB2 -0.02 -0.05 0.13 -0.04 1.87 1.88 2r5yA1 LYS 158 HB3 -0.04 0.12 0.13 -0.04 1.79 1.96 2r5yA1 LYS 158 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.36 2r5yA1 LYS 158 HG3 -0.07 0.06 -0.03 -0.04 1.46 1.38 2r5yA1 LYS 158 HD2 -0.09 -0.11 0.25 -0.04 1.69 1.70 2r5yA1 LYS 158 HD3 -0.05 0.02 0.08 -0.04 1.68 1.70 2r5yA1 LYS 158 HE2 -0.08 0.02 0.05 -0.04 2.99 2.94 2r5yA1 LYS 158 HE3 -0.11 0.03 0.09 -0.04 2.99 2.95 2r5yA1 GLU 159 H -0.15 0.03 0.16 -0.55 8.60 8.09 2r5yA1 GLU 159 HA -0.19 -0.07 0.35 -0.75 4.29 3.63 2r5yA1 HIS 160 H -0.02 -0.04 -0.40 -0.55 8.41 7.40 2r5yA1 HIS 160 HA -0.25 0.28 0.30 -0.75 4.63 4.20 2r5yA1 HIS 160 HB2 -0.12 -0.05 -0.19 -0.04 3.26 2.86 2r5yA1 HIS 160 HB3 -0.14 -0.04 0.08 -0.04 3.20 3.07 2r5yA1 HIS 160 HD2 -0.10 0.24 0.11 -0.04 6.97 7.17 2r5yA1 HIS 160 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.63 2r5yA1 LYS 161 H -0.25 1.36 0.38 -0.55 8.42 9.36 2r5yA1 LYS 161 HA -0.25 0.00 0.46 -0.75 4.32 3.79