============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 6 1.000 48.016 29.749 23.235 -99.200 -91.000 PHE 22 1.000 47.563 38.370 22.639 -99.200 -91.000 TYR 33 0.840 51.641 32.837 24.298 -99.200 -91.000 HIS 36 0.900 60.537 34.331 24.681 -99.200 -91.000 PHE 40 1.000 50.599 26.211 19.768 -99.200 -91.000 TYR 47 0.840 43.704 18.615 10.622 -99.200 -91.000 TYR 48 0.840 47.871 21.998 17.842 -99.200 -91.000 TYR 49 0.840 38.931 27.978 16.597 -99.200 -91.000 PHE 50 1.000 46.812 27.983 17.052 -99.200 -91.000 PHE 52 1.000 42.428 37.869 16.332 -99.200 -91.000 TRP 58 1.040 42.359 55.431 19.380 -99.200 -91.000 TRP6 58 1.020 41.093 57.423 19.356 -99.200 -91.000 PHE 78 1.000 39.682 37.144 11.277 -99.200 -91.000 PHE 87 1.000 37.691 50.137 26.946 -99.200 -91.000 TRP 105 1.040 53.531 35.630 14.575 -99.200 -91.000 TRP6 105 1.020 54.745 33.997 13.369 -99.200 -91.000 HIS 114 0.900 44.502 52.083 20.560 -99.200 -91.000 TYR 116 0.840 42.648 49.532 27.831 -99.200 -91.000 PHE 125 1.000 47.524 33.593 20.081 -99.200 -91.000 PHE 128 1.000 40.470 24.846 21.603 -99.200 -91.000 PHE 131 1.000 41.586 15.742 13.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pk6A1 GLN 90 HA 0.03 -0.05 0.19 -0.75 4.36 3.77 1pk6A1 GLN 90 HB2 0.03 0.06 0.03 -0.04 2.15 2.23 1pk6A1 GLN 90 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1pk6A1 GLN 90 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.30 1pk6A1 GLN 90 HG3 0.02 0.05 -0.26 -0.04 2.39 2.17 1pk6A1 GLN 90 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 1pk6A1 GLN 90 HE22 0.01 0.07 -0.08 -0.04 7.69 7.65 1pk6A1 PRO 91 HA 0.05 -0.01 0.52 -0.51 4.44 4.49 1pk6A1 PRO 91 HB2 0.07 0.00 0.02 -0.04 2.28 2.33 1pk6A1 PRO 91 HB3 0.07 -0.01 0.11 -0.04 2.02 2.14 1pk6A1 PRO 91 HG2 0.04 0.05 0.11 -0.04 2.03 2.19 1pk6A1 PRO 91 HG3 0.05 0.02 0.08 -0.04 2.03 2.15 1pk6A1 PRO 91 HD2 0.04 0.10 0.19 -0.04 3.68 3.96 1pk6A1 PRO 91 HD3 0.04 0.10 0.14 -0.04 3.65 3.89 1pk6A1 ARG 92 H 0.07 0.07 0.08 -0.55 8.46 8.12 1pk6A1 ARG 92 HA 0.05 0.22 0.75 -0.75 4.34 4.60 1pk6A1 ARG 92 HB2 0.05 -0.05 0.10 -0.04 1.90 1.95 1pk6A1 ARG 92 HB3 0.04 -0.06 0.17 -0.04 1.80 1.91 1pk6A1 ARG 92 HG2 0.02 0.04 -0.09 -0.04 1.67 1.60 1pk6A1 ARG 92 HG3 0.03 0.21 -0.40 -0.04 1.67 1.47 1pk6A1 ARG 92 HD2 0.02 -0.07 0.00 -0.04 3.22 3.13 1pk6A1 ARG 92 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1pk6A1 PRO 93 HA 0.19 0.35 0.61 -0.51 4.44 5.08 1pk6A1 PRO 93 HB2 0.52 -0.04 0.03 -0.04 2.28 2.75 1pk6A1 PRO 93 HB3 0.28 0.05 0.10 -0.04 2.02 2.41 1pk6A1 PRO 93 HG2 0.25 0.04 0.04 -0.04 2.03 2.32 1pk6A1 PRO 93 HG3 0.17 -0.00 0.07 -0.04 2.03 2.23 1pk6A1 PRO 93 HD2 0.10 0.09 0.01 -0.04 3.68 3.84 1pk6A1 PRO 93 HD3 0.09 0.03 -0.52 -0.04 3.65 3.21 1pk6A1 ALA 94 H 0.23 0.44 0.38 -0.55 8.40 8.91 1pk6A1 ALA 94 HA 0.25 0.21 0.79 -0.75 4.34 4.84 1pk6A1 ALA 94 HB3 0.09 0.02 -0.02 -0.04 1.41 1.47 1pk6A1 PHE 95 H -0.03 0.74 0.44 -0.55 8.34 8.94 1pk6A1 PHE 95 HA 0.02 0.08 0.56 -0.75 4.62 4.53 1pk6A1 PHE 95 HB2 0.02 0.14 0.25 -0.04 3.15 3.53 1pk6A1 PHE 95 HB3 0.13 -0.08 -0.27 -0.04 3.06 2.80 1pk6A1 PHE 95 HD2 -0.16 0.01 -0.21 -0.04 7.28 6.88 1pk6A1 PHE 95 HE2 -0.76 0.02 -0.24 -0.04 7.38 6.36 1pk6A1 PHE 95 HZ -1.70 0.03 -0.31 -0.04 7.32 5.30 1pk6A1 SER 96 H 0.09 0.69 0.44 -0.55 8.46 9.13 1pk6A1 SER 96 HA -0.40 0.27 0.80 -0.75 4.49 4.41 1pk6A1 SER 96 HB2 -0.05 -0.10 0.10 -0.04 3.95 3.86 1pk6A1 SER 96 HB3 -0.07 0.01 0.02 -0.04 3.93 3.85 1pk6A1 ALA 97 H -0.14 0.64 0.43 -0.55 8.40 8.79 1pk6A1 ALA 97 HA 0.09 0.12 0.99 -0.75 4.34 4.78 1pk6A1 ALA 97 HB3 -0.07 0.03 -0.07 -0.04 1.41 1.27 1pk6A1 ILE 98 H 0.17 0.88 0.32 -0.55 8.25 9.08 1pk6A1 ILE 98 HA 0.35 0.33 1.20 -0.75 4.18 5.31 1pk6A1 ILE 98 HB 0.14 -0.01 0.23 -0.04 1.89 2.21 1pk6A1 ILE 98 HG12 0.10 0.10 -0.03 -0.04 1.49 1.62 1pk6A1 ILE 98 HG13 0.12 -0.09 -0.35 -0.04 1.21 0.85 1pk6A1 ILE 98 HG23 0.08 -0.03 -0.19 -0.04 0.93 0.75 1pk6A1 ILE 98 HD13 0.07 0.00 -0.08 -0.04 0.88 0.83 1pk6A1 ARG 99 H 0.18 0.27 0.34 -0.55 8.46 8.70 1pk6A1 ARG 99 HA 0.07 0.02 1.02 -0.75 4.34 4.69 1pk6A1 ARG 99 HB2 0.04 -0.04 0.22 -0.04 1.90 2.08 1pk6A1 ARG 99 HB3 -0.04 0.07 0.05 -0.04 1.80 1.84 1pk6A1 ARG 99 HG2 -0.27 0.07 -0.04 -0.04 1.67 1.38 1pk6A1 ARG 99 HG3 -0.12 -0.04 -0.05 -0.04 1.67 1.42 1pk6A1 ARG 99 HD2 -0.24 -0.06 -0.06 -0.04 3.22 2.82 1pk6A1 ARG 99 HD3 -0.13 0.07 -0.00 -0.04 3.22 3.12 1pk6A1 ARG 100 H 0.03 0.04 0.09 -0.55 8.46 8.07 1pk6A1 ARG 100 HA 0.02 0.20 0.69 -0.75 4.34 4.50 1pk6A1 ARG 100 HB2 0.05 -0.09 -0.02 -0.04 1.90 1.79 1pk6A1 ARG 100 HB3 0.03 0.03 -0.01 -0.04 1.80 1.81 1pk6A1 ARG 100 HG2 0.05 0.10 0.13 -0.04 1.67 1.90 1pk6A1 ARG 100 HG3 0.06 -0.01 -0.33 -0.04 1.67 1.35 1pk6A1 ARG 100 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.12 1pk6A1 ARG 100 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.17 1pk6A1 ASN 101 H 0.03 0.10 0.05 -0.55 8.53 8.16 1pk6A1 ASN 101 HA -0.01 0.25 0.88 -0.75 4.76 5.12 1pk6A1 ASN 101 HB2 0.01 -0.00 -0.03 -0.04 2.88 2.82 1pk6A1 ASN 101 HB3 0.02 -0.02 0.17 -0.04 2.79 2.92 1pk6A1 ASN 101 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 1pk6A1 ASN 101 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74 1pk6A1 PRO 102 HA -0.00 0.18 0.68 -0.51 4.44 4.79 1pk6A1 PRO 102 HB2 -0.07 0.17 -0.02 -0.04 2.28 2.32 1pk6A1 PRO 102 HB3 -0.05 -0.06 0.15 -0.04 2.02 2.01 1pk6A1 PRO 102 HG2 -0.07 0.03 0.02 -0.04 2.03 1.98 1pk6A1 PRO 102 HG3 -0.09 0.03 0.02 -0.04 2.03 1.95 1pk6A1 PRO 102 HD2 -0.04 0.16 0.04 -0.04 3.68 3.81 1pk6A1 PRO 102 HD3 -0.03 -0.09 -0.40 -0.04 3.65 3.09 1pk6A1 PRO 103 HA -0.02 -0.01 0.58 -0.51 4.44 4.48 1pk6A1 PRO 103 HB2 -0.02 0.09 0.06 -0.04 2.28 2.37 1pk6A1 PRO 103 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 1pk6A1 PRO 103 HG2 -0.02 0.04 0.16 -0.04 2.03 2.17 1pk6A1 PRO 103 HG3 0.00 0.06 0.13 -0.04 2.03 2.19 1pk6A1 PRO 103 HD2 0.00 0.03 0.26 -0.04 3.68 3.93 1pk6A1 PRO 103 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 1pk6A1 MET 104 H -0.03 0.05 0.23 -0.55 8.47 8.17 1pk6A1 MET 104 HA -0.05 0.16 0.61 -0.75 4.52 4.49 1pk6A1 MET 104 HB2 -0.03 -0.05 0.10 -0.04 2.15 2.14 1pk6A1 MET 104 HB3 -0.03 -0.07 0.09 -0.04 2.03 1.98 1pk6A1 MET 104 HG2 -0.04 0.07 0.06 -0.04 2.63 2.68 1pk6A1 MET 104 HG3 -0.04 -0.05 0.04 -0.04 2.56 2.47 1pk6A1 MET 104 HE3 -0.05 -0.00 0.04 -0.04 2.10 2.04 1pk6A1 GLY 105 H -0.03 0.13 0.09 -0.55 8.43 8.06 1pk6A1 GLY 105 HA2 -0.03 -0.11 0.41 -0.51 4.01 3.77 1pk6A1 GLY 105 HA3 -0.03 0.19 0.87 -0.51 4.01 4.53 1pk6A1 GLY 106 H -0.02 0.03 0.13 -0.55 8.43 8.03 1pk6A1 GLY 106 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.84 1pk6A1 GLY 106 HA3 -0.04 0.15 0.58 -0.51 4.01 4.19 1pk6A1 ASN 107 H -0.01 0.09 0.15 -0.55 8.53 8.22 1pk6A1 ASN 107 HA -0.00 0.20 0.66 -0.75 4.76 4.86 1pk6A1 ASN 107 HB2 0.03 -0.03 0.08 -0.04 2.88 2.92 1pk6A1 ASN 107 HB3 0.03 0.21 0.19 -0.04 2.79 3.18 1pk6A1 ASN 107 HD21 0.01 -0.03 0.02 -0.04 7.03 6.98 1pk6A1 ASN 107 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1pk6A1 VAL 108 H -0.03 0.03 -0.10 -0.55 8.24 7.59 1pk6A1 VAL 108 HA 0.12 0.11 0.68 -0.75 4.13 4.28 1pk6A1 VAL 108 HB -0.12 0.01 0.05 -0.04 2.12 2.02 1pk6A1 VAL 108 HG13 -0.07 0.04 -0.21 -0.04 0.97 0.68 1pk6A1 VAL 108 HG23 -0.29 -0.04 -0.05 -0.04 0.95 0.52 1pk6A1 VAL 109 H 0.08 0.77 0.32 -0.55 8.24 8.86 1pk6A1 VAL 109 HA -0.11 0.12 0.64 -0.75 4.13 4.02 1pk6A1 VAL 109 HB -0.00 -0.05 0.04 -0.04 2.12 2.06 1pk6A1 VAL 109 HG13 -0.49 -0.01 -0.23 -0.04 0.97 0.19 1pk6A1 VAL 109 HG23 -0.07 0.00 -0.21 -0.04 0.95 0.64 1pk6A1 ILE 110 H -0.13 0.25 0.04 -0.55 8.25 7.87 1pk6A1 ILE 110 HA 0.15 0.10 0.73 -0.75 4.18 4.40 1pk6A1 ILE 110 HB -0.04 0.05 0.06 -0.04 1.89 1.92 1pk6A1 ILE 110 HG12 -0.03 -0.03 -0.71 -0.04 1.49 0.68 1pk6A1 ILE 110 HG13 -0.04 0.03 -0.38 -0.04 1.21 0.78 1pk6A1 ILE 110 HG23 0.04 -0.06 -0.37 -0.04 0.93 0.50 1pk6A1 ILE 110 HD13 -0.05 0.07 -0.07 -0.04 0.88 0.79 1pk6A1 PHE 111 H 0.64 0.20 0.01 -0.55 8.34 8.64 1pk6A1 PHE 111 HA 0.14 0.08 0.52 -0.75 4.62 4.61 1pk6A1 PHE 111 HB2 0.31 -0.03 0.04 -0.04 3.15 3.43 1pk6A1 PHE 111 HB3 0.17 -0.01 -0.41 -0.04 3.06 2.76 1pk6A1 PHE 111 HD2 0.22 0.06 -0.15 -0.04 7.28 7.37 1pk6A1 PHE 111 HE2 -0.05 -0.03 -0.25 -0.04 7.38 7.00 1pk6A1 PHE 111 HZ -0.08 -0.04 -0.21 -0.04 7.32 6.95 1pk6A1 ASP 112 H 0.12 0.16 0.01 -0.55 8.40 8.13 1pk6A1 ASP 112 HA 0.17 0.26 0.48 -0.75 4.63 4.79 1pk6A1 ASP 112 HB2 0.07 0.02 0.04 -0.04 2.71 2.79 1pk6A1 ASP 112 HB3 0.06 0.07 0.03 -0.04 2.70 2.83 1pk6A1 THR 113 H 0.18 0.55 -0.06 -0.55 8.28 8.40 1pk6A1 THR 113 HA 0.12 0.18 1.06 -0.75 4.39 4.99 1pk6A1 THR 113 HB 0.11 -0.04 -0.06 -0.04 4.32 4.28 1pk6A1 THR 113 HG23 0.07 0.02 -0.19 -0.04 1.22 1.08 1pk6A1 VAL 114 H 0.13 0.20 0.15 -0.55 8.24 8.18 1pk6A1 VAL 114 HA 0.14 0.09 0.71 -0.75 4.13 4.32 1pk6A1 VAL 114 HB 0.11 -0.00 0.10 -0.04 2.12 2.29 1pk6A1 VAL 114 HG13 0.13 0.04 -0.31 -0.04 0.97 0.78 1pk6A1 VAL 114 HG23 0.23 0.03 -0.02 -0.04 0.95 1.15 1pk6A1 ILE 115 H 0.08 0.53 0.44 -0.55 8.25 8.75 1pk6A1 ILE 115 HA 0.05 0.14 0.77 -0.75 4.18 4.38 1pk6A1 ILE 115 HB 0.03 0.00 0.10 -0.04 1.89 1.97 1pk6A1 ILE 115 HG12 0.06 0.02 -0.13 -0.04 1.49 1.40 1pk6A1 ILE 115 HG13 0.03 -0.02 -0.09 -0.04 1.21 1.09 1pk6A1 ILE 115 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1pk6A1 ILE 115 HD13 0.05 0.02 -0.14 -0.04 0.88 0.77 1pk6A1 THR 116 H 0.07 0.44 0.42 -0.55 8.28 8.66 1pk6A1 THR 116 HA 0.06 0.16 0.81 -0.75 4.39 4.66 1pk6A1 THR 116 HB 0.03 -0.08 0.01 -0.04 4.32 4.24 1pk6A1 THR 116 HG23 0.04 0.01 0.01 -0.04 1.22 1.24 1pk6A1 ASN 117 H 0.09 0.16 0.08 -0.55 8.53 8.32 1pk6A1 ASN 117 HA 0.22 0.17 0.76 -0.75 4.76 5.16 1pk6A1 ASN 117 HB2 0.16 0.03 -0.33 -0.04 2.88 2.69 1pk6A1 ASN 117 HB3 0.11 -0.00 0.16 -0.04 2.79 3.01 1pk6A1 ASN 117 HD21 0.08 0.41 0.06 -0.04 7.03 7.55 1pk6A1 ASN 117 HD22 0.11 -0.04 0.05 -0.04 7.74 7.82 1pk6A1 GLN 118 H 0.12 0.48 0.31 -0.55 8.47 8.84 1pk6A1 GLN 118 HA 0.07 -0.02 0.64 -0.75 4.36 4.29 1pk6A1 GLN 118 HB2 0.07 -0.07 0.24 -0.04 2.15 2.35 1pk6A1 GLN 118 HB3 0.10 0.14 0.40 -0.04 2.02 2.62 1pk6A1 GLN 118 HG2 0.05 0.06 0.12 -0.04 2.40 2.58 1pk6A1 GLN 118 HG3 0.06 -0.05 -0.09 -0.04 2.39 2.27 1pk6A1 GLN 118 HE21 0.03 -0.01 0.05 -0.04 6.97 7.00 1pk6A1 GLN 118 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 1pk6A1 GLU 119 H 0.06 0.15 0.31 -0.55 8.60 8.57 1pk6A1 GLU 119 HA 0.04 0.02 0.32 -0.75 4.29 3.92 1pk6A1 GLU 119 HB2 0.09 0.23 0.27 -0.04 2.09 2.64 1pk6A1 GLU 119 HB3 0.05 -0.01 0.20 -0.04 1.99 2.18 1pk6A1 GLU 119 HG2 0.05 0.03 0.02 -0.04 2.34 2.39 1pk6A1 GLU 119 HG3 0.06 -0.02 -0.36 -0.04 2.34 1.99 1pk6A1 GLU 120 H 0.06 0.38 -0.11 -0.55 8.60 8.39 1pk6A1 GLU 120 HA 0.05 0.01 0.26 -0.75 4.29 3.86 1pk6A1 GLU 120 HB2 0.00 0.04 -0.10 -0.04 2.09 1.99 1pk6A1 GLU 120 HB3 0.00 0.01 0.16 -0.04 1.99 2.12 1pk6A1 GLU 120 HG2 0.04 0.04 0.11 -0.04 2.34 2.49 1pk6A1 GLU 120 HG3 0.03 -0.07 0.05 -0.04 2.34 2.31 1pk6A1 PRO 121 HA -0.26 0.18 0.48 -0.51 4.44 4.32 1pk6A1 PRO 121 HB2 -0.18 -0.07 -0.13 -0.04 2.28 1.86 1pk6A1 PRO 121 HB3 -0.57 0.11 0.04 -0.04 2.02 1.56 1pk6A1 PRO 121 HG2 0.32 -0.06 -0.10 -0.04 2.03 2.16 1pk6A1 PRO 121 HG3 0.08 0.07 -0.06 -0.04 2.03 2.08 1pk6A1 PRO 121 HD2 0.14 -0.03 -0.11 -0.04 3.68 3.63 1pk6A1 PRO 121 HD3 0.09 0.08 -0.80 -0.04 3.65 2.98 1pk6A1 TYR 122 H -0.02 0.07 -0.18 -0.55 8.29 7.61 1pk6A1 TYR 122 HA -0.29 0.20 0.67 -0.75 4.56 4.38 1pk6A1 TYR 122 HB2 -1.26 -0.03 -0.09 -0.04 3.06 1.63 1pk6A1 TYR 122 HB3 -0.25 -0.03 -0.01 -0.04 2.98 2.65 1pk6A1 TYR 122 HD2 -0.23 -0.04 -0.35 -0.04 7.15 6.49 1pk6A1 TYR 122 HE2 0.30 0.23 -0.23 -0.04 6.85 7.11 1pk6A1 GLN 123 H -0.64 0.74 0.21 -0.55 8.47 8.24 1pk6A1 GLN 123 HA -0.22 0.15 0.74 -0.75 4.36 4.27 1pk6A1 GLN 123 HB2 -0.55 -0.18 0.25 -0.04 2.15 1.63 1pk6A1 GLN 123 HB3 -0.47 -0.07 0.07 -0.04 2.02 1.52 1pk6A1 GLN 123 HG2 -0.14 0.06 -0.07 -0.04 2.40 2.21 1pk6A1 GLN 123 HG3 -0.25 0.25 0.05 -0.04 2.39 2.40 1pk6A1 GLN 123 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.83 1pk6A1 GLN 123 HE22 -0.05 0.06 -0.05 -0.04 7.69 7.61 1pk6A1 ASN 124 H -0.11 0.27 0.11 -0.55 8.53 8.25 1pk6A1 ASN 124 HA -0.04 0.16 0.30 -0.75 4.76 4.43 1pk6A1 ASN 124 HB2 0.15 0.21 0.16 -0.04 2.88 3.36 1pk6A1 ASN 124 HB3 0.22 -0.02 0.03 -0.04 2.79 2.99 1pk6A1 ASN 124 HD21 0.07 -0.01 0.05 -0.04 7.03 7.10 1pk6A1 ASN 124 HD22 0.12 -0.03 0.07 -0.04 7.74 7.85 1pk6A1 HIS 125 H -0.13 -0.00 -0.36 -0.55 8.41 7.38 1pk6A1 HIS 125 HA -0.03 0.19 0.58 -0.75 4.63 4.62 1pk6A1 HIS 125 HB2 -0.05 0.05 0.07 -0.04 3.26 3.29 1pk6A1 HIS 125 HB3 -0.05 -0.02 0.05 -0.04 3.20 3.14 1pk6A1 HIS 125 HD2 -0.09 -0.02 0.00 -0.04 6.97 6.82 1pk6A1 HIS 125 HE1 -0.10 0.01 -0.09 -0.04 7.75 7.54 1pk6A1 SER 126 H -0.67 0.13 -0.18 -0.55 8.46 7.20 1pk6A1 SER 126 HA -0.19 0.29 0.88 -0.75 4.49 4.72 1pk6A1 SER 126 HB2 -0.29 0.03 0.03 -0.04 3.95 3.68 1pk6A1 SER 126 HB3 -0.58 -0.02 -0.10 -0.04 3.93 3.19 1pk6A1 GLY 127 H -0.32 0.41 0.06 -0.55 8.43 8.04 1pk6A1 GLY 127 HA2 0.31 -0.05 0.28 -0.51 4.01 4.04 1pk6A1 GLY 127 HA3 0.17 0.17 0.42 -0.51 4.01 4.27 1pk6A1 ARG 128 H -0.29 0.03 -0.19 -0.55 8.46 7.45 1pk6A1 ARG 128 HA 0.32 0.36 1.08 -0.75 4.34 5.35 1pk6A1 ARG 128 HB2 -0.17 -0.09 -0.04 -0.04 1.90 1.56 1pk6A1 ARG 128 HB3 0.06 0.07 -0.10 -0.04 1.80 1.79 1pk6A1 ARG 128 HG2 -0.24 0.01 -0.26 -0.04 1.67 1.14 1pk6A1 ARG 128 HG3 -0.26 0.12 -0.40 -0.04 1.67 1.09 1pk6A1 ARG 128 HD2 -0.28 -0.05 -0.12 -0.04 3.22 2.74 1pk6A1 ARG 128 HD3 -0.41 -0.02 -0.15 -0.04 3.22 2.61 1pk6A1 PHE 129 H 0.40 0.80 0.39 -0.55 8.34 9.37 1pk6A1 PHE 129 HA -0.12 0.11 0.54 -0.75 4.62 4.39 1pk6A1 PHE 129 HB2 -0.08 -0.01 -0.08 -0.04 3.15 2.93 1pk6A1 PHE 129 HB3 0.08 -0.00 0.11 -0.04 3.06 3.21 1pk6A1 PHE 129 HD2 -0.16 -0.06 -0.34 -0.04 7.28 6.68 1pk6A1 PHE 129 HE2 -0.05 -0.03 -0.28 -0.04 7.38 6.97 1pk6A1 PHE 129 HZ -0.30 -0.03 -0.20 -0.04 7.32 6.75 1pk6A1 VAL 130 H -0.79 0.52 0.14 -0.55 8.24 7.56 1pk6A1 VAL 130 HA -0.14 0.26 0.98 -0.75 4.13 4.48 1pk6A1 VAL 130 HB -0.25 0.03 0.11 -0.04 2.12 1.97 1pk6A1 VAL 130 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.72 1pk6A1 VAL 130 HG23 -0.13 0.01 -0.19 -0.04 0.95 0.60 1pk6A1 CYS 131 H -0.08 0.77 0.13 -0.55 8.50 8.77 1pk6A1 CYS 131 HA -0.19 0.02 0.51 -0.75 4.58 4.17 1pk6A1 CYS 131 HB2 0.08 -0.02 -0.09 -0.04 2.97 2.89 1pk6A1 CYS 131 HB3 0.02 0.03 0.11 -0.04 2.97 3.09 1pk6A1 THR 132 H 0.02 0.06 0.15 -0.55 8.28 7.96 1pk6A1 THR 132 HA -0.00 0.13 0.81 -0.75 4.39 4.58 1pk6A1 THR 132 HB 0.03 -0.06 0.16 -0.04 4.32 4.42 1pk6A1 THR 132 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 1pk6A1 VAL 133 H 0.16 0.02 0.12 -0.55 8.24 7.99 1pk6A1 VAL 133 HA 0.10 0.19 0.65 -0.75 4.13 4.32 1pk6A1 VAL 133 HB 0.23 -0.06 0.14 -0.04 2.12 2.39 1pk6A1 VAL 133 HG13 0.09 0.03 -0.13 -0.04 0.97 0.92 1pk6A1 VAL 133 HG23 0.09 -0.00 0.03 -0.04 0.95 1.02 1pk6A1 PRO 134 HA 0.13 0.16 0.35 -0.51 4.44 4.57 1pk6A1 PRO 134 HB2 0.07 -0.03 0.14 -0.04 2.28 2.41 1pk6A1 PRO 134 HB3 0.05 0.03 0.18 -0.04 2.02 2.25 1pk6A1 PRO 134 HG2 0.05 0.05 0.15 -0.04 2.03 2.24 1pk6A1 PRO 134 HG3 0.06 -0.14 0.10 -0.04 2.03 2.01 1pk6A1 PRO 134 HD2 0.07 0.08 0.29 -0.04 3.68 4.08 1pk6A1 PRO 134 HD3 0.07 0.53 0.39 -0.04 3.65 4.61 1pk6A1 GLY 135 H 0.09 0.52 0.38 -0.55 8.43 8.87 1pk6A1 GLY 135 HA2 -0.05 -0.03 0.34 -0.51 4.01 3.77 1pk6A1 GLY 135 HA3 -0.06 0.19 0.70 -0.51 4.01 4.33 1pk6A1 TYR 136 H -0.30 0.67 0.33 -0.55 8.29 8.44 1pk6A1 TYR 136 HA -0.09 0.20 0.96 -0.75 4.56 4.87 1pk6A1 TYR 136 HB2 -1.08 0.00 0.22 -0.04 3.06 2.16 1pk6A1 TYR 136 HB3 -0.31 0.02 0.01 -0.04 2.98 2.66 1pk6A1 TYR 136 HD2 -0.43 0.05 -0.06 -0.04 7.15 6.67 1pk6A1 TYR 136 HE2 0.07 0.00 -0.05 -0.04 6.85 6.83 1pk6A1 TYR 137 H 0.15 0.69 0.42 -0.55 8.29 9.00 1pk6A1 TYR 137 HA -0.19 0.15 1.07 -0.75 4.56 4.84 1pk6A1 TYR 137 HB2 -0.09 0.01 0.04 -0.04 3.06 2.97 1pk6A1 TYR 137 HB3 -0.87 0.04 -0.08 -0.04 2.98 2.03 1pk6A1 TYR 137 HD2 -0.14 0.04 -0.33 -0.04 7.15 6.68 1pk6A1 TYR 137 HE2 0.18 0.04 -0.13 -0.04 6.85 6.90 1pk6A1 TYR 138 H -0.56 0.67 0.35 -0.55 8.29 8.20 1pk6A1 TYR 138 HA -0.24 0.22 1.09 -0.75 4.56 4.87 1pk6A1 TYR 138 HB2 -0.34 -0.02 -0.03 -0.04 3.06 2.63 1pk6A1 TYR 138 HB3 -1.23 -0.01 0.06 -0.04 2.98 1.76 1pk6A1 TYR 138 HD2 -0.23 -0.03 -0.26 -0.04 7.15 6.58 1pk6A1 TYR 138 HE2 -0.06 -0.05 -0.19 -0.04 6.85 6.51 1pk6A1 PHE 139 H -0.64 0.65 0.36 -0.55 8.34 8.15 1pk6A1 PHE 139 HA -0.46 0.30 1.13 -0.75 4.62 4.83 1pk6A1 PHE 139 HB2 -0.19 -0.03 0.06 -0.04 3.15 2.95 1pk6A1 PHE 139 HB3 0.04 0.03 0.02 -0.04 3.06 3.11 1pk6A1 PHE 139 HD2 -0.20 0.08 -0.13 -0.04 7.28 6.99 1pk6A1 PHE 139 HE2 -0.66 -0.01 -0.18 -0.04 7.38 6.49 1pk6A1 PHE 139 HZ -1.20 -0.01 -0.22 -0.04 7.32 5.84 1pk6A1 THR 140 H -0.08 0.65 0.37 -0.55 8.28 8.68 1pk6A1 THR 140 HA -0.24 0.18 0.91 -0.75 4.39 4.49 1pk6A1 THR 140 HB -0.30 -0.01 -0.20 -0.04 4.32 3.77 1pk6A1 THR 140 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.95 1pk6A1 PHE 141 H -0.54 0.60 0.41 -0.55 8.34 8.25 1pk6A1 PHE 141 HA -0.03 0.25 0.94 -0.75 4.62 5.03 1pk6A1 PHE 141 HB2 -0.02 0.06 0.08 -0.04 3.15 3.22 1pk6A1 PHE 141 HB3 -0.11 -0.01 -0.08 -0.04 3.06 2.81 1pk6A1 PHE 141 HD2 -0.05 0.00 -0.30 -0.04 7.28 6.89 1pk6A1 PHE 141 HE2 0.02 -0.01 -0.35 -0.04 7.38 7.00 1pk6A1 PHE 141 HZ 0.21 0.09 -0.27 -0.04 7.32 7.31 1pk6A1 GLN 142 H 0.17 0.60 0.23 -0.55 8.47 8.93 1pk6A1 GLN 142 HA 0.05 0.24 0.79 -0.75 4.36 4.69 1pk6A1 GLN 142 HB2 0.04 -0.07 0.19 -0.04 2.15 2.27 1pk6A1 GLN 142 HB3 0.02 0.01 0.05 -0.04 2.02 2.07 1pk6A1 GLN 142 HG2 -0.03 -0.01 -0.04 -0.04 2.40 2.27 1pk6A1 GLN 142 HG3 -0.08 0.11 0.02 -0.04 2.39 2.40 1pk6A1 GLN 142 HE21 -0.07 -0.02 -0.33 -0.04 6.97 6.51 1pk6A1 GLN 142 HE22 -0.16 0.21 -0.28 -0.04 7.69 7.42 1pk6A1 VAL 143 H 0.26 0.68 0.23 -0.55 8.24 8.86 1pk6A1 VAL 143 HA 0.19 0.07 1.11 -0.75 4.13 4.74 1pk6A1 VAL 143 HB 0.20 0.01 0.01 -0.04 2.12 2.30 1pk6A1 VAL 143 HG13 0.09 0.01 -0.17 -0.04 0.97 0.87 1pk6A1 VAL 143 HG23 0.30 -0.01 -0.19 -0.04 0.95 1.01 1pk6A1 LEU 144 H 0.11 0.14 0.16 -0.55 8.37 8.23 1pk6A1 LEU 144 HA 0.07 0.26 0.82 -0.75 4.35 4.74 1pk6A1 LEU 144 HB2 -0.04 0.11 -0.11 -0.04 1.64 1.56 1pk6A1 LEU 144 HB3 0.09 -0.00 0.00 -0.04 1.64 1.69 1pk6A1 LEU 144 HG 0.01 -0.06 -0.30 -0.04 1.64 1.25 1pk6A1 LEU 144 HD13 -0.22 0.02 -0.10 -0.04 0.93 0.59 1pk6A1 LEU 144 HD23 -0.81 0.01 -0.24 -0.04 0.89 -0.19 1pk6A1 SER 145 H 0.13 0.65 0.41 -0.55 8.46 9.11 1pk6A1 SER 145 HA 0.34 0.03 0.69 -0.75 4.49 4.80 1pk6A1 SER 145 HB2 0.20 0.14 -0.15 -0.04 3.95 4.09 1pk6A1 SER 145 HB3 0.16 0.02 -0.07 -0.04 3.93 4.01 1pk6A1 GLN 146 H 0.31 0.08 0.01 -0.55 8.47 8.33 1pk6A1 GLN 146 HA -0.23 0.51 0.61 -0.75 4.36 4.50 1pk6A1 GLN 146 HB2 -0.46 -0.01 -0.11 -0.04 2.15 1.53 1pk6A1 GLN 146 HB3 -0.88 -0.00 -0.23 -0.04 2.02 0.86 1pk6A1 GLN 146 HG2 -0.27 0.00 -0.47 -0.04 2.40 1.62 1pk6A1 GLN 146 HG3 0.25 -0.12 -0.56 -0.04 2.39 1.92 1pk6A1 GLN 146 HE21 -0.04 0.00 -0.05 -0.04 6.97 6.84 1pk6A1 GLN 146 HE22 -0.64 0.00 -0.08 -0.04 7.69 6.93 1pk6A1 TRP 147 H 0.04 0.00 -0.06 -0.55 7.97 7.40 1pk6A1 TRP 147 HA -0.06 0.10 1.10 -0.75 4.62 5.01 1pk6A1 TRP 147 HB2 -0.17 -0.15 0.21 -0.04 3.23 3.09 1pk6A1 TRP 147 HB3 -0.09 0.12 0.07 -0.04 3.23 3.29 1pk6A1 TRP 147 HD1 -2.11 -0.03 -0.08 -0.04 7.22 4.96 1pk6A1 TRP 147 HE1 -0.22 0.05 -0.09 -0.04 10.20 9.90 1pk6A1 TRP 147 HE3 -0.06 0.03 -0.11 -0.04 7.59 7.40 1pk6A1 TRP 147 HZ2 -0.05 0.02 -0.04 -0.04 7.44 7.34 1pk6A1 TRP 147 HZ3 -0.04 0.11 -0.17 -0.04 7.13 6.99 1pk6A1 TRP 147 HH2 -0.04 0.04 -0.07 -0.04 7.19 7.07 1pk6A1 GLU 148 H 0.33 0.17 0.16 -0.55 8.60 8.71 1pk6A1 GLU 148 HA 0.14 0.33 1.07 -0.75 4.29 5.08 1pk6A1 GLU 148 HB2 0.15 -0.04 0.10 -0.04 2.09 2.25 1pk6A1 GLU 148 HB3 0.11 0.01 0.00 -0.04 1.99 2.07 1pk6A1 GLU 148 HG2 0.10 -0.00 0.10 -0.04 2.34 2.50 1pk6A1 GLU 148 HG3 0.14 0.01 -0.23 -0.04 2.34 2.22 1pk6A1 ILE 149 H 0.12 0.60 0.28 -0.55 8.25 8.71 1pk6A1 ILE 149 HA 0.11 0.29 0.71 -0.75 4.18 4.54 1pk6A1 ILE 149 HB 0.17 0.15 -0.25 -0.04 1.89 1.92 1pk6A1 ILE 149 HG12 0.09 -0.04 -0.34 -0.04 1.49 1.16 1pk6A1 ILE 149 HG13 0.07 0.04 -0.05 -0.04 1.21 1.24 1pk6A1 ILE 149 HG23 0.14 -0.02 -0.06 -0.04 0.93 0.96 1pk6A1 ILE 149 HD13 0.08 0.03 -0.27 -0.04 0.88 0.68 1pk6A1 CYS 150 H 0.07 0.65 0.34 -0.55 8.50 9.01 1pk6A1 CYS 150 HA 0.10 0.19 0.87 -0.75 4.58 4.98 1pk6A1 CYS 150 HB2 0.04 -0.02 0.17 -0.04 2.97 3.12 1pk6A1 CYS 150 HB3 0.03 0.01 -0.03 -0.04 2.97 2.94 1pk6A1 LEU 151 H 0.14 0.71 0.34 -0.55 8.37 9.01 1pk6A1 LEU 151 HA -0.05 0.36 1.16 -0.75 4.35 5.07 1pk6A1 LEU 151 HB2 -0.12 -0.01 -0.03 -0.04 1.64 1.44 1pk6A1 LEU 151 HB3 -0.52 0.01 -0.07 -0.04 1.64 1.01 1pk6A1 LEU 151 HG 0.00 -0.09 -0.31 -0.04 1.64 1.20 1pk6A1 LEU 151 HD13 -0.24 -0.01 -0.18 -0.04 0.93 0.47 1pk6A1 LEU 151 HD23 -0.09 0.04 -0.17 -0.04 0.89 0.64 1pk6A1 SER 152 H -0.11 0.59 0.36 -0.55 8.46 8.76 1pk6A1 SER 152 HA 0.14 0.21 0.97 -0.75 4.49 5.05 1pk6A1 SER 152 HB2 -0.02 -0.08 -0.21 -0.04 3.95 3.59 1pk6A1 SER 152 HB3 -0.06 -0.08 -0.03 -0.04 3.93 3.72 1pk6A1 ILE 153 H 0.12 0.24 0.11 -0.55 8.25 8.17 1pk6A1 ILE 153 HA -0.21 0.19 0.83 -0.75 4.18 4.23 1pk6A1 ILE 153 HB 0.04 -0.04 0.08 -0.04 1.89 1.93 1pk6A1 ILE 153 HG12 0.06 0.03 -0.17 -0.04 1.49 1.37 1pk6A1 ILE 153 HG13 0.33 -0.07 -0.21 -0.04 1.21 1.22 1pk6A1 ILE 153 HG23 -0.20 0.01 -0.19 -0.04 0.93 0.50 1pk6A1 ILE 153 HD13 0.14 -0.01 -0.24 -0.04 0.88 0.72 1pk6A1 VAL 154 H -0.59 0.74 0.38 -0.55 8.24 8.22 1pk6A1 VAL 154 HA -0.41 0.20 0.85 -0.75 4.13 4.01 1pk6A1 VAL 154 HB -1.68 -0.01 -0.06 -0.04 2.12 0.33 1pk6A1 VAL 154 HG13 -0.46 0.03 -0.13 -0.04 0.97 0.38 1pk6A1 VAL 154 HG23 -0.23 -0.00 -0.18 -0.04 0.95 0.50 1pk6A1 SER 155 H -0.46 0.46 0.29 -0.55 8.46 8.20 1pk6A1 SER 155 HA -0.56 0.28 0.99 -0.75 4.49 4.45 1pk6A1 SER 155 HB2 -0.16 0.06 0.16 -0.04 3.95 3.97 1pk6A1 SER 155 HB3 -0.28 -0.05 -0.12 -0.04 3.93 3.44 1pk6A1 SER 156 H 0.04 0.53 0.41 -0.55 8.46 8.90 1pk6A1 SER 156 HA 0.07 0.32 0.67 -0.75 4.49 4.80 1pk6A1 SER 156 HB2 0.19 -0.04 -0.33 -0.04 3.95 3.72 1pk6A1 SER 156 HB3 0.54 0.03 -0.25 -0.04 3.93 4.22 1pk6A1 SER 157 H 0.05 0.67 0.14 -0.55 8.46 8.77 1pk6A1 SER 157 HA 0.03 0.09 0.65 -0.75 4.49 4.51 1pk6A1 SER 157 HB2 0.01 0.05 -0.07 -0.04 3.95 3.90 1pk6A1 SER 157 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 1pk6A1 ARG 158 H 0.03 0.24 0.05 -0.55 8.46 8.23 1pk6A1 ARG 158 HA 0.02 0.08 0.30 -0.75 4.34 3.99 1pk6A1 ARG 158 HB2 0.02 0.17 0.16 -0.04 1.90 2.21 1pk6A1 ARG 158 HB3 0.01 0.02 0.21 -0.04 1.80 2.00 1pk6A1 ARG 158 HG2 0.01 0.03 0.01 -0.04 1.67 1.69 1pk6A1 ARG 158 HG3 0.02 -0.09 -0.17 -0.04 1.67 1.39 1pk6A1 ARG 158 HD2 0.01 0.04 -0.12 -0.04 3.22 3.12 1pk6A1 ARG 158 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1pk6A1 GLY 159 H 0.04 0.07 -0.33 -0.55 8.43 7.67 1pk6A1 GLY 159 HA2 0.04 0.01 0.20 -0.51 4.01 3.76 1pk6A1 GLY 159 HA3 0.02 0.12 0.40 -0.51 4.01 4.05 1pk6A1 GLN 160 H 0.04 0.42 -0.77 -0.55 8.47 7.62 1pk6A1 GLN 160 HA 0.04 0.06 0.65 -0.75 4.36 4.36 1pk6A1 GLN 160 HB2 0.02 0.04 0.15 -0.04 2.15 2.32 1pk6A1 GLN 160 HB3 0.02 0.00 0.01 -0.04 2.02 2.02 1pk6A1 GLN 160 HG2 0.02 0.15 0.02 -0.04 2.40 2.56 1pk6A1 GLN 160 HG3 0.02 -0.06 0.03 -0.04 2.39 2.34 1pk6A1 GLN 160 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.84 1pk6A1 GLN 160 HE22 0.02 0.33 -0.01 -0.04 7.69 7.99 1pk6A1 VAL 161 H 0.07 0.14 0.18 -0.55 8.24 8.08 1pk6A1 VAL 161 HA 0.12 0.16 0.60 -0.75 4.13 4.25 1pk6A1 VAL 161 HB 0.08 -0.04 0.12 -0.04 2.12 2.24 1pk6A1 VAL 161 HG13 0.13 -0.00 -0.16 -0.04 0.97 0.90 1pk6A1 VAL 161 HG23 0.21 0.02 0.01 -0.04 0.95 1.14 1pk6A1 ARG 162 H -0.08 0.77 0.30 -0.55 8.46 8.90 1pk6A1 ARG 162 HA -0.03 0.12 0.94 -0.75 4.34 4.61 1pk6A1 ARG 162 HB2 -0.10 -0.08 0.14 -0.04 1.90 1.81 1pk6A1 ARG 162 HB3 -0.05 0.03 0.03 -0.04 1.80 1.77 1pk6A1 ARG 162 HG2 -0.01 0.05 -0.29 -0.04 1.67 1.38 1pk6A1 ARG 162 HG3 -0.03 0.06 -0.16 -0.04 1.67 1.50 1pk6A1 ARG 162 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 1pk6A1 ARG 162 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 1pk6A1 ARG 163 H -0.04 0.14 0.07 -0.55 8.46 8.07 1pk6A1 ARG 163 HA -0.11 0.03 0.46 -0.75 4.34 3.96 1pk6A1 ARG 163 HB2 -0.03 0.00 0.03 -0.04 1.90 1.85 1pk6A1 ARG 163 HB3 -0.04 0.04 0.04 -0.04 1.80 1.80 1pk6A1 ARG 163 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.58 1pk6A1 ARG 163 HG3 -0.01 0.01 -0.00 -0.04 1.67 1.62 1pk6A1 ARG 163 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 1pk6A1 ARG 163 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.06 1pk6A1 SER 164 H -0.09 0.13 0.10 -0.55 8.46 8.06 1pk6A1 SER 164 HA -0.05 0.13 0.75 -0.75 4.49 4.57 1pk6A1 SER 164 HB2 -0.09 0.06 -0.13 -0.04 3.95 3.75 1pk6A1 SER 164 HB3 -0.07 0.33 0.19 -0.04 3.93 4.34 1pk6A1 LEU 165 H -0.03 0.11 0.17 -0.55 8.37 8.07 1pk6A1 LEU 165 HA -0.14 0.04 0.47 -0.75 4.35 3.97 1pk6A1 LEU 165 HB2 0.02 -0.03 0.16 -0.04 1.64 1.75 1pk6A1 LEU 165 HB3 -0.43 0.11 0.07 -0.04 1.64 1.35 1pk6A1 LEU 165 HG -0.12 0.01 0.11 -0.04 1.64 1.61 1pk6A1 LEU 165 HD13 -0.02 -0.00 0.06 -0.04 0.93 0.92 1pk6A1 LEU 165 HD23 0.07 0.01 0.08 -0.04 0.89 1.01 1pk6A1 GLY 166 H -0.34 0.14 0.26 -0.55 8.43 7.95 1pk6A1 GLY 166 HA2 -0.08 0.32 0.97 -0.51 4.01 4.72 1pk6A1 GLY 166 HA3 -0.14 -0.03 0.29 -0.51 4.01 3.62 1pk6A1 PHE 167 H 0.17 0.55 0.32 -0.55 8.34 8.83 1pk6A1 PHE 167 HA 0.07 0.09 0.82 -0.75 4.62 4.85 1pk6A1 PHE 167 HB2 0.37 -0.06 0.02 -0.04 3.15 3.43 1pk6A1 PHE 167 HB3 0.11 0.10 0.09 -0.04 3.06 3.32 1pk6A1 PHE 167 HD2 0.18 0.03 -0.01 -0.04 7.28 7.44 1pk6A1 PHE 167 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 1pk6A1 PHE 167 HZ 0.00 0.05 0.06 -0.04 7.32 7.40 1pk6A1 CYS 168 H 0.15 0.21 0.23 -0.55 8.50 8.53 1pk6A1 CYS 168 HA 0.15 0.31 1.28 -0.75 4.58 5.57 1pk6A1 CYS 168 HB2 0.07 -0.04 -0.01 -0.04 2.97 2.94 1pk6A1 CYS 168 HB3 0.08 0.09 0.07 -0.04 2.97 3.16 1pk6A1 ASP 169 H 0.11 0.69 0.31 -0.55 8.40 8.97 1pk6A1 ASP 169 HA 0.08 0.15 0.77 -0.75 4.63 4.87 1pk6A1 ASP 169 HB2 0.10 0.06 -0.10 -0.04 2.71 2.73 1pk6A1 ASP 169 HB3 0.10 -0.02 0.07 -0.04 2.70 2.80 1pk6A1 THR 170 H 0.06 0.20 0.05 -0.55 8.28 8.05 1pk6A1 THR 170 HA 0.09 0.21 1.06 -0.75 4.39 4.99 1pk6A1 THR 170 HB 0.06 0.05 0.15 -0.04 4.32 4.54 1pk6A1 THR 170 HG23 0.06 -0.02 -0.16 -0.04 1.22 1.06 1pk6A1 THR 171 H 0.05 0.05 -0.14 -0.55 8.28 7.69 1pk6A1 THR 171 HA 0.03 0.06 0.35 -0.75 4.39 4.07 1pk6A1 THR 171 HB -0.01 -0.03 0.03 -0.04 4.32 4.27 1pk6A1 THR 171 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.09 1pk6A1 ASN 172 H 0.05 0.32 -0.08 -0.55 8.53 8.27 1pk6A1 ASN 172 HA 0.23 -0.14 0.35 -0.75 4.76 4.45 1pk6A1 ASN 172 HB2 0.12 0.12 -0.53 -0.04 2.88 2.55 1pk6A1 ASN 172 HB3 0.12 0.15 0.10 -0.04 2.79 3.13 1pk6A1 ASN 172 HD21 0.08 -0.04 0.00 -0.04 7.03 7.03 1pk6A1 ASN 172 HD22 0.09 0.05 0.01 -0.04 7.74 7.85 1pk6A1 LYS 173 H -0.13 0.05 -0.04 -0.55 8.42 7.74 1pk6A1 LYS 173 HA 0.01 0.27 0.94 -0.75 4.32 4.78 1pk6A1 LYS 173 HB2 -0.11 -0.06 -0.01 -0.04 1.87 1.65 1pk6A1 LYS 173 HB3 -0.08 -0.00 0.12 -0.04 1.79 1.79 1pk6A1 LYS 173 HG2 -0.01 0.11 -0.28 -0.04 1.46 1.24 1pk6A1 LYS 173 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.31 1pk6A1 LYS 173 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 1pk6A1 LYS 173 HD3 0.04 0.15 -0.00 -0.04 1.68 1.83 1pk6A1 LYS 173 HE2 0.03 0.20 -0.02 -0.04 2.99 3.16 1pk6A1 LYS 173 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.88 1pk6A1 GLY 174 H -0.89 0.36 0.15 -0.55 8.43 7.50 1pk6A1 GLY 174 HA2 -2.17 -0.04 0.28 -0.51 4.01 1.57 1pk6A1 GLY 174 HA3 -0.84 0.09 0.50 -0.51 4.01 3.26 1pk6A1 LEU 175 H -0.39 0.01 -0.20 -0.55 8.37 7.24 1pk6A1 LEU 175 HA -0.41 0.16 0.90 -0.75 4.35 4.25 1pk6A1 LEU 175 HB2 -0.16 -0.04 -0.05 -0.04 1.64 1.35 1pk6A1 LEU 175 HB3 -0.15 0.03 0.01 -0.04 1.64 1.49 1pk6A1 LEU 175 HG -0.19 0.11 -0.25 -0.04 1.64 1.27 1pk6A1 LEU 175 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.76 1pk6A1 LEU 175 HD23 -0.20 0.02 -0.04 -0.04 0.89 0.63 1pk6A1 PHE 176 H -0.38 0.10 0.11 -0.55 8.34 7.62 1pk6A1 PHE 176 HA -0.12 0.11 0.36 -0.75 4.62 4.21 1pk6A1 PHE 176 HB2 -0.10 -0.01 0.10 -0.04 3.15 3.09 1pk6A1 PHE 176 HB3 -0.10 0.01 -0.09 -0.04 3.06 2.84 1pk6A1 PHE 176 HD2 -0.16 0.03 -0.10 -0.04 7.28 7.01 1pk6A1 PHE 176 HE2 -0.53 -0.00 -0.11 -0.04 7.38 6.70 1pk6A1 PHE 176 HZ -0.47 -0.04 -0.08 -0.04 7.32 6.69 1pk6A1 GLN 177 H 0.13 0.47 0.38 -0.55 8.47 8.90 1pk6A1 GLN 177 HA 0.05 0.11 0.73 -0.75 4.36 4.50 1pk6A1 GLN 177 HB2 0.06 -0.06 -0.01 -0.04 2.15 2.10 1pk6A1 GLN 177 HB3 0.04 -0.02 -0.02 -0.04 2.02 1.98 1pk6A1 GLN 177 HG2 -0.03 0.38 -0.35 -0.04 2.40 2.36 1pk6A1 GLN 177 HG3 -0.00 -0.18 -0.13 -0.04 2.39 2.04 1pk6A1 GLN 177 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.82 1pk6A1 GLN 177 HE22 -0.06 -0.09 -0.14 -0.04 7.69 7.35 1pk6A1 VAL 178 H 0.03 0.19 0.09 -0.55 8.24 8.00 1pk6A1 VAL 178 HA 0.06 0.32 0.96 -0.75 4.13 4.72 1pk6A1 VAL 178 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 1pk6A1 VAL 178 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.69 1pk6A1 VAL 178 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.72 1pk6A1 VAL 179 H 0.12 0.61 0.27 -0.55 8.24 8.69 1pk6A1 VAL 179 HA 0.10 0.12 0.71 -0.75 4.13 4.31 1pk6A1 VAL 179 HB 0.15 -0.05 -0.08 -0.04 2.12 2.10 1pk6A1 VAL 179 HG13 0.26 0.03 -0.08 -0.04 0.97 1.14 1pk6A1 VAL 179 HG23 0.25 0.07 -0.31 -0.04 0.95 0.93 1pk6A1 SER 180 H -0.02 0.23 0.17 -0.55 8.46 8.30 1pk6A1 SER 180 HA -0.35 0.29 0.92 -0.75 4.49 4.59 1pk6A1 SER 180 HB2 -0.27 0.06 0.17 -0.04 3.95 3.87 1pk6A1 SER 180 HB3 -0.11 -0.03 -0.11 -0.04 3.93 3.64 1pk6A1 GLY 181 H -1.16 0.52 0.39 -0.55 8.43 7.64 1pk6A1 GLY 181 HA2 -1.36 0.09 0.51 -0.51 4.01 2.74 1pk6A1 GLY 181 HA3 -2.08 0.05 0.32 -0.51 4.01 1.79 1pk6A1 GLY 182 H -0.57 0.31 0.25 -0.55 8.43 7.87 1pk6A1 GLY 182 HA2 -0.29 0.13 0.58 -0.51 4.01 3.92 1pk6A1 GLY 182 HA3 -0.29 0.04 0.54 -0.51 4.01 3.79 1pk6A1 MET 183 H -0.44 0.64 0.41 -0.55 8.47 8.53 1pk6A1 MET 183 HA 0.20 0.05 0.52 -0.75 4.52 4.53 1pk6A1 MET 183 HB2 0.10 0.04 0.17 -0.04 2.15 2.42 1pk6A1 MET 183 HB3 0.11 0.11 -0.05 -0.04 2.03 2.16 1pk6A1 MET 183 HG2 0.02 -0.09 -0.14 -0.04 2.63 2.39 1pk6A1 MET 183 HG3 0.05 0.04 -0.42 -0.04 2.56 2.19 1pk6A1 MET 183 HE3 0.05 0.05 0.04 -0.04 2.10 2.20 1pk6A1 VAL 184 H 0.18 0.14 0.22 -0.55 8.24 8.23 1pk6A1 VAL 184 HA 0.19 0.30 0.98 -0.75 4.13 4.84 1pk6A1 VAL 184 HB 0.15 -0.04 0.13 -0.04 2.12 2.32 1pk6A1 VAL 184 HG13 0.19 0.00 -0.13 -0.04 0.97 0.99 1pk6A1 VAL 184 HG23 0.16 -0.01 -0.01 -0.04 0.95 1.06 1pk6A1 LEU 185 H 0.16 0.71 0.36 -0.55 8.37 9.05 1pk6A1 LEU 185 HA 0.07 0.16 0.86 -0.75 4.35 4.68 1pk6A1 LEU 185 HB2 0.28 -0.03 -0.01 -0.04 1.64 1.84 1pk6A1 LEU 185 HB3 0.06 0.04 -0.17 -0.04 1.64 1.53 1pk6A1 LEU 185 HG 0.06 -0.01 -0.39 -0.04 1.64 1.26 1pk6A1 LEU 185 HD13 -0.22 -0.00 -0.18 -0.04 0.93 0.48 1pk6A1 LEU 185 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1pk6A1 GLN 186 H -0.04 0.18 0.11 -0.55 8.47 8.18 1pk6A1 GLN 186 HA -0.46 0.18 0.80 -0.75 4.36 4.12 1pk6A1 GLN 186 HB2 -0.45 -0.02 0.06 -0.04 2.15 1.70 1pk6A1 GLN 186 HB3 -0.18 -0.01 0.13 -0.04 2.02 1.92 1pk6A1 GLN 186 HG2 -0.31 0.05 -0.21 -0.04 2.40 1.90 1pk6A1 GLN 186 HG3 -1.21 -0.02 -0.10 -0.04 2.39 1.02 1pk6A1 GLN 186 HE21 0.06 -0.01 -0.04 -0.04 6.97 6.94 1pk6A1 GLN 186 HE22 -0.13 -0.01 -0.07 -0.04 7.69 7.44 1pk6A1 LEU 187 H 0.01 0.72 0.35 -0.55 8.37 8.91 1pk6A1 LEU 187 HA 0.00 0.18 0.99 -0.75 4.35 4.77 1pk6A1 LEU 187 HB2 0.10 0.01 -0.02 -0.04 1.64 1.69 1pk6A1 LEU 187 HB3 0.04 0.04 -0.01 -0.04 1.64 1.68 1pk6A1 LEU 187 HG 0.14 0.06 -0.30 -0.04 1.64 1.50 1pk6A1 LEU 187 HD13 -0.04 -0.00 -0.21 -0.04 0.93 0.63 1pk6A1 LEU 187 HD23 -0.00 0.04 -0.26 -0.04 0.89 0.62 1pk6A1 GLN 188 H 0.02 0.17 0.17 -0.55 8.47 8.28 1pk6A1 GLN 188 HA 0.03 0.13 0.85 -0.75 4.36 4.62 1pk6A1 GLN 188 HB2 0.02 -0.01 0.05 -0.04 2.15 2.16 1pk6A1 GLN 188 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1pk6A1 GLN 188 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 1pk6A1 GLN 188 HG3 -0.00 -0.02 -0.16 -0.04 2.39 2.17 1pk6A1 GLN 188 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1pk6A1 GLN 188 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1pk6A1 GLN 189 H 0.04 0.11 0.11 -0.55 8.47 8.18 1pk6A1 GLN 189 HA 0.03 0.15 0.21 -0.75 4.36 3.99 1pk6A1 GLN 189 HB2 0.03 0.05 0.16 -0.04 2.15 2.36 1pk6A1 GLN 189 HB3 0.02 -0.08 0.17 -0.04 2.02 2.09 1pk6A1 GLN 189 HG2 0.01 0.01 -0.16 -0.04 2.40 2.21 1pk6A1 GLN 189 HG3 0.02 0.13 0.11 -0.04 2.39 2.60 1pk6A1 GLN 189 HE21 0.02 -0.04 0.03 -0.04 6.97 6.94 1pk6A1 GLN 189 HE22 0.02 0.09 0.07 -0.04 7.69 7.82 1pk6A1 GLY 190 H -0.00 0.77 0.31 -0.55 8.43 8.95 1pk6A1 GLY 190 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 1pk6A1 GLY 190 HA3 0.01 0.06 0.70 -0.51 4.01 4.27 1pk6A1 ASP 191 H 0.02 0.48 -0.19 -0.55 8.40 8.17 1pk6A1 ASP 191 HA 0.05 0.07 0.58 -0.75 4.63 4.58 1pk6A1 ASP 191 HB2 0.04 -0.02 0.14 -0.04 2.71 2.83 1pk6A1 ASP 191 HB3 0.03 0.06 0.10 -0.04 2.70 2.85 1pk6A1 GLN 192 H 0.13 0.31 0.38 -0.55 8.47 8.75 1pk6A1 GLN 192 HA 0.16 0.42 1.09 -0.75 4.36 5.28 1pk6A1 GLN 192 HB2 0.34 -0.13 0.05 -0.04 2.15 2.37 1pk6A1 GLN 192 HB3 0.32 0.02 -0.02 -0.04 2.02 2.30 1pk6A1 GLN 192 HG2 0.03 0.10 -0.06 -0.04 2.40 2.42 1pk6A1 GLN 192 HG3 0.06 0.09 -0.22 -0.04 2.39 2.27 1pk6A1 GLN 192 HE21 -0.05 -0.04 -0.07 -0.04 6.97 6.78 1pk6A1 GLN 192 HE22 -0.01 0.06 -0.06 -0.04 7.69 7.64 1pk6A1 VAL 193 H 0.32 0.52 0.30 -0.55 8.24 8.83 1pk6A1 VAL 193 HA -0.23 0.31 1.09 -0.75 4.13 4.54 1pk6A1 VAL 193 HB -0.31 -0.09 -0.01 -0.04 2.12 1.67 1pk6A1 VAL 193 HG13 -0.94 0.02 -0.13 -0.04 0.97 -0.12 1pk6A1 VAL 193 HG23 -0.36 -0.01 -0.29 -0.04 0.95 0.25 1pk6A1 TRP 194 H -0.47 0.77 0.37 -0.55 7.97 8.09 1pk6A1 TRP 194 HA 0.17 0.14 0.64 -0.75 4.62 4.82 1pk6A1 TRP 194 HB2 0.05 0.14 0.09 -0.04 3.23 3.47 1pk6A1 TRP 194 HB3 0.06 -0.01 -0.25 -0.04 3.23 2.99 1pk6A1 TRP 194 HD1 -0.05 0.16 -0.51 -0.04 7.22 6.78 1pk6A1 TRP 194 HE1 -0.04 -0.04 -0.21 -0.04 10.20 9.87 1pk6A1 TRP 194 HE3 -0.01 -0.06 -0.57 -0.04 7.59 6.92 1pk6A1 TRP 194 HZ2 -0.03 -0.03 -0.18 -0.04 7.44 7.17 1pk6A1 TRP 194 HZ3 -0.02 -0.04 -0.35 -0.04 7.13 6.68 1pk6A1 TRP 194 HH2 -0.02 -0.02 -0.28 -0.04 7.19 6.83 1pk6A1 VAL 195 H 0.05 0.32 0.24 -0.55 8.24 8.30 1pk6A1 VAL 195 HA -0.26 0.27 1.06 -0.75 4.13 4.43 1pk6A1 VAL 195 HB -0.06 0.05 0.13 -0.04 2.12 2.20 1pk6A1 VAL 195 HG13 -0.41 -0.01 -0.18 -0.04 0.97 0.33 1pk6A1 VAL 195 HG23 -0.93 -0.01 -0.10 -0.04 0.95 -0.14 1pk6A1 GLU 196 H -0.11 0.63 0.40 -0.55 8.60 8.97 1pk6A1 GLU 196 HA 0.11 0.27 1.13 -0.75 4.29 5.04 1pk6A1 GLU 196 HB2 0.03 -0.03 0.01 -0.04 2.09 2.06 1pk6A1 GLU 196 HB3 0.06 0.03 -0.11 -0.04 1.99 1.92 1pk6A1 GLU 196 HG2 0.19 0.09 -0.33 -0.04 2.34 2.24 1pk6A1 GLU 196 HG3 0.65 -0.02 -0.22 -0.04 2.34 2.70 1pk6A1 LYS 197 H 0.02 0.77 0.33 -0.55 8.42 8.98 1pk6A1 LYS 197 HA -0.02 0.25 1.12 -0.75 4.32 4.92 1pk6A1 LYS 197 HB2 0.00 0.02 0.13 -0.04 1.87 1.99 1pk6A1 LYS 197 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.65 1pk6A1 LYS 197 HG2 -0.01 0.12 0.08 -0.04 1.46 1.61 1pk6A1 LYS 197 HG3 0.00 -0.06 -0.34 -0.04 1.46 1.02 1pk6A1 LYS 197 HD2 -0.00 0.02 0.05 -0.04 1.69 1.72 1pk6A1 LYS 197 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1pk6A1 LYS 197 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.86 1pk6A1 LYS 197 HE3 -0.03 0.15 -0.03 -0.04 2.99 3.04 1pk6A1 ASP 198 H 0.02 0.54 0.30 -0.55 8.40 8.71 1pk6A1 ASP 198 HA 0.01 0.11 0.55 -0.75 4.63 4.55 1pk6A1 ASP 198 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 1pk6A1 ASP 198 HB3 0.03 0.07 0.17 -0.04 2.70 2.93 1pk6A1 PRO 199 HA 0.01 0.13 0.36 -0.51 4.44 4.43 1pk6A1 PRO 199 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 1pk6A1 PRO 199 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1pk6A1 PRO 199 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1pk6A1 PRO 199 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1pk6A1 PRO 199 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 1pk6A1 PRO 199 HD3 0.01 0.24 0.22 -0.04 3.65 4.09 1pk6A1 LYS 200 H 0.01 0.08 -0.28 -0.55 8.42 7.68 1pk6A1 LYS 200 HA 0.01 0.17 0.60 -0.75 4.32 4.34 1pk6A1 LYS 200 HB2 0.01 -0.01 -0.04 -0.04 1.87 1.79 1pk6A1 LYS 200 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1pk6A1 LYS 200 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1pk6A1 LYS 200 HG3 0.00 0.02 -0.02 -0.04 1.46 1.43 1pk6A1 LYS 200 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1pk6A1 LYS 200 HD3 0.00 0.04 -0.28 -0.04 1.68 1.40 1pk6A1 LYS 200 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.85 1pk6A1 LYS 200 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1pk6A1 LYS 201 H 0.03 0.23 -0.54 -0.55 8.42 7.58 1pk6A1 LYS 201 HA 0.07 0.14 0.61 -0.75 4.32 4.38 1pk6A1 LYS 201 HB2 0.05 -0.06 0.03 -0.04 1.87 1.85 1pk6A1 LYS 201 HB3 0.07 -0.08 -0.23 -0.04 1.79 1.51 1pk6A1 LYS 201 HG2 0.05 0.11 -0.07 -0.04 1.46 1.50 1pk6A1 LYS 201 HG3 0.03 -0.07 -0.53 -0.04 1.46 0.86 1pk6A1 LYS 201 HD2 0.04 -0.03 -0.13 -0.04 1.69 1.52 1pk6A1 LYS 201 HD3 0.06 -0.03 -0.15 -0.04 1.68 1.51 1pk6A1 LYS 201 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 1pk6A1 LYS 201 HE3 0.04 0.04 -0.06 -0.04 2.99 2.97 1pk6A1 GLY 202 H 0.07 0.14 -0.07 -0.55 8.43 8.03 1pk6A1 GLY 202 HA2 0.06 0.13 1.01 -0.51 4.01 4.70 1pk6A1 GLY 202 HA3 0.04 0.08 0.31 -0.51 4.01 3.93 1pk6A1 HIS 203 H 0.22 0.38 0.08 -0.55 8.41 8.55 1pk6A1 HIS 203 HA 0.10 0.12 0.59 -0.75 4.63 4.68 1pk6A1 HIS 203 HB2 0.17 0.05 0.11 -0.04 3.26 3.56 1pk6A1 HIS 203 HB3 0.26 -0.14 0.15 -0.04 3.20 3.44 1pk6A1 HIS 203 HD2 0.21 0.07 -0.04 -0.04 6.97 7.17 1pk6A1 HIS 203 HE1 0.26 0.01 -0.18 -0.04 7.75 7.80 1pk6A1 ILE 204 H -0.24 0.27 0.22 -0.55 8.25 7.96 1pk6A1 ILE 204 HA 0.01 0.25 0.99 -0.75 4.18 4.68 1pk6A1 ILE 204 HB -0.10 0.00 0.07 -0.04 1.89 1.82 1pk6A1 ILE 204 HG12 0.01 -0.01 -0.19 -0.04 1.49 1.26 1pk6A1 ILE 204 HG13 -0.02 0.03 -0.50 -0.04 1.21 0.69 1pk6A1 ILE 204 HG23 -0.04 0.05 -0.08 -0.04 0.93 0.82 1pk6A1 ILE 204 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 1pk6A1 TYR 205 H 0.17 0.61 0.15 -0.55 8.29 8.67 1pk6A1 TYR 205 HA 0.02 -0.04 0.32 -0.75 4.56 4.11 1pk6A1 TYR 205 HB2 0.20 -0.09 -0.21 -0.04 3.06 2.93 1pk6A1 TYR 205 HB3 0.03 0.01 -0.06 -0.04 2.98 2.92 1pk6A1 TYR 205 HD2 0.14 0.04 -0.19 -0.04 7.15 7.10 1pk6A1 TYR 205 HE2 0.13 0.03 -0.17 -0.04 6.85 6.79 1pk6A1 GLN 206 H -0.48 0.15 0.14 -0.55 8.47 7.73 1pk6A1 GLN 206 HA -0.29 0.18 0.86 -0.75 4.36 4.35 1pk6A1 GLN 206 HB2 -0.16 0.09 0.03 -0.04 2.15 2.07 1pk6A1 GLN 206 HB3 -0.18 -0.07 0.21 -0.04 2.02 1.95 1pk6A1 GLN 206 HG2 -0.09 -0.02 0.03 -0.04 2.40 2.28 1pk6A1 GLN 206 HG3 -0.13 -0.05 -0.10 -0.04 2.39 2.07 1pk6A1 GLN 206 HE21 -0.05 0.46 0.21 -0.04 6.97 7.55 1pk6A1 GLN 206 HE22 -0.06 -0.12 0.03 -0.04 7.69 7.50 1pk6A1 GLY 207 H -0.30 0.39 0.16 -0.55 8.43 8.12 1pk6A1 GLY 207 HA2 -0.11 0.08 0.35 -0.51 4.01 3.83 1pk6A1 GLY 207 HA3 -0.22 -0.00 0.52 -0.51 4.01 3.80 1pk6A1 SER 208 H 0.14 0.12 0.17 -0.55 8.46 8.34 1pk6A1 SER 208 HA 0.10 0.29 0.89 -0.75 4.49 5.02 1pk6A1 SER 208 HB2 0.06 0.04 0.12 -0.04 3.95 4.13 1pk6A1 SER 208 HB3 0.05 0.02 0.02 -0.04 3.93 3.99 1pk6A1 GLU 209 H 0.33 0.00 -0.03 -0.55 8.60 8.37 1pk6A1 GLU 209 HA 0.08 0.11 0.48 -0.75 4.29 4.21 1pk6A1 GLU 209 HB2 0.13 -0.04 0.04 -0.04 2.09 2.19 1pk6A1 GLU 209 HB3 0.11 0.03 -0.02 -0.04 1.99 2.06 1pk6A1 GLU 209 HG2 0.14 0.04 0.02 -0.04 2.34 2.50 1pk6A1 GLU 209 HG3 0.25 -0.08 0.05 -0.04 2.34 2.52 1pk6A1 ALA 210 H 0.07 0.15 -0.14 -0.55 8.40 7.94 1pk6A1 ALA 210 HA -0.08 0.18 0.55 -0.75 4.34 4.23 1pk6A1 ALA 210 HB3 -0.49 0.00 -0.11 -0.04 1.41 0.78 1pk6A1 ASP 211 H -0.06 0.16 0.12 -0.55 8.40 8.07 1pk6A1 ASP 211 HA 0.08 0.27 1.08 -0.75 4.63 5.30 1pk6A1 ASP 211 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.66 1pk6A1 ASP 211 HB3 0.07 0.04 0.01 -0.04 2.70 2.78 1pk6A1 SER 212 H 0.13 0.21 0.33 -0.55 8.46 8.58 1pk6A1 SER 212 HA 0.14 0.33 1.05 -0.75 4.49 5.25 1pk6A1 SER 212 HB2 0.17 -0.00 0.18 -0.04 3.95 4.26 1pk6A1 SER 212 HB3 0.31 0.06 0.14 -0.04 3.93 4.40 1pk6A1 VAL 213 H 0.18 0.64 0.38 -0.55 8.24 8.89 1pk6A1 VAL 213 HA 0.14 0.34 1.22 -0.75 4.13 5.08 1pk6A1 VAL 213 HB 0.03 -0.05 0.02 -0.04 2.12 2.08 1pk6A1 VAL 213 HG13 -0.05 0.00 -0.14 -0.04 0.97 0.74 1pk6A1 VAL 213 HG23 0.05 0.00 -0.26 -0.04 0.95 0.71 1pk6A1 PHE 214 H -0.22 0.65 0.39 -0.55 8.34 8.61 1pk6A1 PHE 214 HA -0.35 0.19 0.96 -0.75 4.62 4.67 1pk6A1 PHE 214 HB2 -2.29 -0.01 -0.06 -0.04 3.15 0.75 1pk6A1 PHE 214 HB3 -0.92 -0.03 0.13 -0.04 3.06 2.20 1pk6A1 PHE 214 HD2 -0.01 0.08 0.05 -0.04 7.28 7.35 1pk6A1 PHE 214 HE2 0.26 0.07 -0.07 -0.04 7.38 7.59 1pk6A1 PHE 214 HZ 0.06 -0.03 -0.26 -0.04 7.32 7.05 1pk6A1 SER 215 H -0.08 0.71 0.40 -0.55 8.46 8.94 1pk6A1 SER 215 HA -1.10 0.22 1.04 -0.75 4.49 3.90 1pk6A1 SER 215 HB2 -0.19 -0.03 0.04 -0.04 3.95 3.73 1pk6A1 SER 215 HB3 -0.25 0.06 0.11 -0.04 3.93 3.81 1pk6A1 GLY 216 H -0.99 0.61 0.40 -0.55 8.43 7.90 1pk6A1 GLY 216 HA2 -0.80 0.35 0.83 -0.51 4.01 3.88 1pk6A1 GLY 216 HA3 -0.72 -0.03 0.36 -0.51 4.01 3.11 1pk6A1 PHE 217 H -0.87 0.53 0.37 -0.55 8.34 7.82 1pk6A1 PHE 217 HA 0.02 0.15 0.57 -0.75 4.62 4.61 1pk6A1 PHE 217 HB2 -0.05 0.16 0.17 -0.04 3.15 3.38 1pk6A1 PHE 217 HB3 -0.09 0.00 0.17 -0.04 3.06 3.10 1pk6A1 PHE 217 HD2 -0.12 0.13 -0.34 -0.04 7.28 6.91 1pk6A1 PHE 217 HE2 -0.04 -0.02 -0.12 -0.04 7.38 7.17 1pk6A1 PHE 217 HZ -0.03 -0.02 -0.09 -0.04 7.32 7.13 1pk6A1 LEU 218 H 0.14 0.56 0.25 -0.55 8.37 8.78 1pk6A1 LEU 218 HA -0.85 0.02 0.59 -0.75 4.35 3.35 1pk6A1 LEU 218 HB2 -0.26 -0.04 0.06 -0.04 1.64 1.36 1pk6A1 LEU 218 HB3 -0.05 0.07 0.07 -0.04 1.64 1.68 1pk6A1 LEU 218 HG -0.20 -0.02 -0.35 -0.04 1.64 1.03 1pk6A1 LEU 218 HD13 -0.70 0.01 -0.29 -0.04 0.93 -0.09 1pk6A1 LEU 218 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 1pk6A1 ILE 219 H -0.29 0.77 0.50 -0.55 8.25 8.68 1pk6A1 ILE 219 HA 0.12 0.11 0.73 -0.75 4.18 4.38 1pk6A1 ILE 219 HB -0.13 0.03 0.08 -0.04 1.89 1.83 1pk6A1 ILE 219 HG12 0.11 0.01 -0.11 -0.04 1.49 1.46 1pk6A1 ILE 219 HG13 -0.08 -0.02 -0.12 -0.04 1.21 0.95 1pk6A1 ILE 219 HG23 0.17 -0.02 -0.07 -0.04 0.93 0.97 1pk6A1 ILE 219 HD13 0.03 -0.03 -0.27 -0.04 0.88 0.57 1pk6A1 PHE 220 H -0.26 0.31 0.29 -0.55 8.34 8.13 1pk6A1 PHE 220 HA -0.02 0.14 0.34 -0.75 4.62 4.33 1pk6A1 PHE 220 HB2 0.00 0.06 0.16 -0.04 3.15 3.33 1pk6A1 PHE 220 HB3 -0.01 0.17 0.10 -0.04 3.06 3.28 1pk6A1 PHE 220 HD2 0.01 0.23 -0.22 -0.04 7.28 7.26 1pk6A1 PHE 220 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.18 1pk6A1 PHE 220 HZ -0.64 -0.02 -0.03 -0.04 7.32 6.59 1pk6A1 PRO 221 HA 0.04 0.20 0.75 -0.51 4.44 4.92 1pk6A1 PRO 221 HB2 0.09 0.09 0.06 -0.04 2.28 2.48 1pk6A1 PRO 221 HB3 0.06 -0.01 0.10 -0.04 2.02 2.14 1pk6A1 PRO 221 HG2 0.12 0.02 0.07 -0.04 2.03 2.20 1pk6A1 PRO 221 HG3 0.08 0.05 0.08 -0.04 2.03 2.20 1pk6A1 PRO 221 HD2 0.19 0.10 0.23 -0.04 3.68 4.16 1pk6A1 PRO 221 HD3 0.08 0.16 0.11 -0.04 3.65 3.95 1pk6A1 SER 222 H 0.10 0.54 0.05 -0.55 8.46 8.60 1pk6A1 SER 222 HA 0.26 0.19 0.45 -0.75 4.49 4.64 1pk6A1 SER 222 HB2 0.11 0.01 0.02 -0.04 3.95 4.04 1pk6A1 SER 222 HB3 0.08 -0.03 -0.08 -0.04 3.93 3.86