============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 7 0.840 63.640 51.714 38.771 -99.200 -91.000 HIS 13 0.900 59.481 55.995 44.777 -99.200 -91.000 PHE 14 1.000 65.828 50.145 43.670 -99.200 -91.000 HIS 33 0.900 63.198 46.609 56.416 -99.200 -91.000 TYR 47 0.840 53.399 31.766 47.600 -99.200 -91.000 TYR 56 0.840 55.990 34.401 52.251 -99.200 -91.000 TYR 66 0.840 48.027 41.536 53.880 -99.200 -91.000 PHE 77 1.000 50.713 39.740 44.945 -99.200 -91.000 HIS 85 0.900 61.645 41.455 27.927 -99.200 -91.000 TYR 86 0.840 60.314 48.488 33.534 -99.200 -91.000 TYR 89 0.840 55.627 41.004 39.790 -99.200 -91.000 HIS 94 0.900 40.941 39.882 46.104 -99.200 -91.000 TRP 99 1.040 41.035 45.022 42.858 -99.200 -91.000 TRP6 99 1.020 40.084 44.340 44.947 -99.200 -91.000 PHE 100 1.000 47.117 44.826 36.824 -99.200 -91.000 HIS 116 0.900 42.134 48.764 33.684 -99.200 -91.000 TYR 117 0.840 45.338 44.382 32.264 -99.200 -91.000 PHE 124 1.000 56.190 47.205 40.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k1xC1 LYS 1 HA 0.02 -0.10 0.19 -0.75 4.32 3.67 3k1xC1 LYS 1 HB2 0.02 0.11 0.07 -0.04 1.87 2.03 3k1xC1 LYS 1 HB3 0.03 -0.08 0.08 -0.04 1.79 1.78 3k1xC1 LYS 1 HG2 0.04 0.03 0.03 -0.04 1.46 1.51 3k1xC1 LYS 1 HG3 0.04 -0.10 0.05 -0.04 1.46 1.40 3k1xC1 LYS 1 HD2 0.02 -0.06 0.03 -0.04 1.69 1.65 3k1xC1 LYS 1 HD3 0.03 0.04 -0.03 -0.04 1.68 1.68 3k1xC1 LYS 1 HE2 0.05 -0.02 0.20 -0.04 2.99 3.19 3k1xC1 LYS 1 HE3 0.04 -0.07 0.06 -0.04 2.99 2.98 3k1xC1 LYS 2 H 0.01 0.01 0.12 -0.55 8.42 8.01 3k1xC1 LYS 2 HA 0.00 0.11 0.76 -0.75 4.32 4.44 3k1xC1 LYS 2 HB2 0.01 -0.09 0.16 -0.04 1.87 1.91 3k1xC1 LYS 2 HB3 0.00 0.20 0.18 -0.04 1.79 2.13 3k1xC1 LYS 2 HG2 0.00 0.03 0.07 -0.04 1.46 1.52 3k1xC1 LYS 2 HG3 0.01 -0.09 0.03 -0.04 1.46 1.37 3k1xC1 LYS 2 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 3k1xC1 LYS 2 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 3k1xC1 LYS 2 HE2 0.00 0.35 -0.11 -0.04 2.99 3.20 3k1xC1 LYS 2 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 3k1xC1 PRO 3 HA -0.01 0.17 0.70 -0.51 4.44 4.79 3k1xC1 PRO 3 HB2 -0.02 -0.06 -0.02 -0.04 2.28 2.14 3k1xC1 PRO 3 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.91 3k1xC1 PRO 3 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 3k1xC1 PRO 3 HG3 -0.02 0.04 0.05 -0.04 2.03 2.07 3k1xC1 PRO 3 HD2 -0.01 0.08 0.26 -0.04 3.68 3.98 3k1xC1 PRO 3 HD3 -0.00 0.24 0.21 -0.04 3.65 4.05 3k1xC1 LYS 4 H -0.01 0.61 0.46 -0.55 8.42 8.92 3k1xC1 LYS 4 HA 0.01 0.13 0.91 -0.75 4.32 4.62 3k1xC1 LYS 4 HB2 0.01 0.00 -0.04 -0.04 1.87 1.80 3k1xC1 LYS 4 HB3 0.03 0.06 -0.12 -0.04 1.79 1.72 3k1xC1 LYS 4 HG2 0.03 -0.10 -0.23 -0.04 1.46 1.12 3k1xC1 LYS 4 HG3 0.02 0.23 -0.33 -0.04 1.46 1.33 3k1xC1 LYS 4 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.53 3k1xC1 LYS 4 HD3 0.05 -0.07 -0.08 -0.04 1.68 1.55 3k1xC1 LYS 4 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 3k1xC1 LYS 4 HE3 0.06 -0.05 -0.05 -0.04 2.99 2.90 3k1xC1 LEU 5 H 0.05 0.47 0.36 -0.55 8.37 8.70 3k1xC1 LEU 5 HA 0.07 0.30 0.85 -0.75 4.35 4.82 3k1xC1 LEU 5 HB2 0.20 -0.00 0.09 -0.04 1.64 1.88 3k1xC1 LEU 5 HB3 0.29 -0.04 0.07 -0.04 1.64 1.92 3k1xC1 LEU 5 HG -0.04 0.01 -0.03 -0.04 1.64 1.53 3k1xC1 LEU 5 HD13 -0.42 -0.00 -0.03 -0.04 0.93 0.44 3k1xC1 LEU 5 HD23 -0.14 0.03 -0.17 -0.04 0.89 0.56 3k1xC1 LEU 6 H 0.24 0.27 0.10 -0.55 8.37 8.45 3k1xC1 LEU 6 HA 0.19 0.20 0.62 -0.75 4.35 4.60 3k1xC1 LEU 6 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.66 3k1xC1 LEU 6 HB3 0.01 -0.01 -0.11 -0.04 1.64 1.49 3k1xC1 LEU 6 HG -0.05 0.03 -0.41 -0.04 1.64 1.17 3k1xC1 LEU 6 HD13 -0.50 -0.00 -0.17 -0.04 0.93 0.22 3k1xC1 LEU 6 HD23 0.08 0.02 -0.15 -0.04 0.89 0.80 3k1xC1 TYR 7 H 0.28 0.63 0.08 -0.55 8.29 8.73 3k1xC1 TYR 7 HA -0.10 0.19 0.77 -0.75 4.56 4.67 3k1xC1 TYR 7 HB2 -0.14 -0.01 -0.08 -0.04 3.06 2.80 3k1xC1 TYR 7 HB3 -0.07 0.08 0.13 -0.04 2.98 3.08 3k1xC1 TYR 7 HD2 -0.66 -0.06 -0.24 -0.04 7.15 6.15 3k1xC1 TYR 7 HE2 -0.16 0.03 -0.15 -0.04 6.85 6.52 3k1xC1 CYS 8 H -0.36 0.79 0.33 -0.55 8.50 8.71 3k1xC1 CYS 8 HA -0.52 0.41 0.98 -0.75 4.58 4.69 3k1xC1 CYS 8 HB2 -0.63 0.06 0.01 -0.04 2.97 2.36 3k1xC1 CYS 8 HB3 -0.23 -0.07 0.17 -0.04 2.97 2.80 3k1xC1 SER 9 H -0.13 0.46 0.26 -0.55 8.46 8.50 3k1xC1 SER 9 HA -0.09 0.10 0.37 -0.75 4.49 4.12 3k1xC1 SER 9 HB2 -0.06 0.01 0.01 -0.04 3.95 3.87 3k1xC1 SER 9 HB3 0.25 0.03 0.02 -0.04 3.93 4.19 3k1xC1 ASN 10 H -0.21 0.17 -0.18 -0.55 8.53 7.77 3k1xC1 ASN 10 HA -0.10 0.03 0.34 -0.75 4.76 4.28 3k1xC1 ASN 10 HB2 -0.14 0.05 -0.33 -0.04 2.88 2.42 3k1xC1 ASN 10 HB3 -0.10 0.07 -0.14 -0.04 2.79 2.58 3k1xC1 ASN 10 HD21 -0.04 -0.11 0.03 -0.04 7.03 6.87 3k1xC1 ASN 10 HD22 -0.05 0.51 0.08 -0.04 7.74 8.23 3k1xC1 GLY 11 H -0.11 0.00 -0.30 -0.55 8.43 7.47 3k1xC1 GLY 11 HA2 -0.07 0.23 0.88 -0.51 4.01 4.54 3k1xC1 GLY 11 HA3 0.08 0.05 0.17 -0.51 4.01 3.80 3k1xC1 GLY 12 H -0.34 0.18 -0.06 -0.55 8.43 7.66 3k1xC1 GLY 12 HA2 -0.80 0.05 0.28 -0.51 4.01 3.03 3k1xC1 GLY 12 HA3 -0.27 0.08 0.55 -0.51 4.01 3.85 3k1xC1 HIS 13 H -0.38 0.13 0.08 -0.55 8.41 7.69 3k1xC1 HIS 13 HA -0.18 0.23 0.65 -0.75 4.63 4.58 3k1xC1 HIS 13 HB2 -0.11 -0.07 -0.12 -0.04 3.26 2.92 3k1xC1 HIS 13 HB3 -0.02 -0.05 -0.25 -0.04 3.20 2.84 3k1xC1 HIS 13 HD2 -0.13 -0.16 -0.26 -0.04 6.97 6.37 3k1xC1 HIS 13 HE1 -0.02 0.02 -0.26 -0.04 7.75 7.45 3k1xC1 PHE 14 H 0.16 0.61 0.20 -0.55 8.34 8.76 3k1xC1 PHE 14 HA 0.13 0.22 0.96 -0.75 4.62 5.17 3k1xC1 PHE 14 HB2 0.09 -0.02 0.10 -0.04 3.15 3.28 3k1xC1 PHE 14 HB3 0.09 0.05 0.07 -0.04 3.06 3.23 3k1xC1 PHE 14 HD2 0.13 0.07 -0.08 -0.04 7.28 7.35 3k1xC1 PHE 14 HE2 0.10 0.04 -0.06 -0.04 7.38 7.42 3k1xC1 PHE 14 HZ 0.07 -0.00 -0.04 -0.04 7.32 7.30 3k1xC1 LEU 15 H 0.23 0.56 0.31 -0.55 8.37 8.93 3k1xC1 LEU 15 HA 0.09 0.14 0.64 -0.75 4.35 4.48 3k1xC1 LEU 15 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 3k1xC1 LEU 15 HB3 -0.06 -0.03 0.09 -0.04 1.64 1.60 3k1xC1 LEU 15 HG -0.11 0.01 -0.31 -0.04 1.64 1.20 3k1xC1 LEU 15 HD13 -0.07 0.03 -0.10 -0.04 0.93 0.75 3k1xC1 LEU 15 HD23 -0.49 -0.01 -0.15 -0.04 0.89 0.20 3k1xC1 ARG 16 H 0.02 0.69 0.37 -0.55 8.46 8.99 3k1xC1 ARG 16 HA 0.05 0.31 0.77 -0.75 4.34 4.71 3k1xC1 ARG 16 HB2 0.09 0.01 -0.28 -0.04 1.90 1.67 3k1xC1 ARG 16 HB3 0.03 -0.09 -0.19 -0.04 1.80 1.51 3k1xC1 ARG 16 HG2 0.02 -0.04 -0.55 -0.04 1.67 1.05 3k1xC1 ARG 16 HG3 0.11 0.07 -0.27 -0.04 1.67 1.53 3k1xC1 ARG 16 HD2 0.09 -0.05 -0.19 -0.04 3.22 3.04 3k1xC1 ARG 16 HD3 0.10 -0.03 -0.20 -0.04 3.22 3.04 3k1xC1 ILE 17 H 0.01 0.47 0.16 -0.55 8.25 8.35 3k1xC1 ILE 17 HA -0.04 0.18 0.87 -0.75 4.18 4.44 3k1xC1 ILE 17 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 3k1xC1 ILE 17 HG12 -0.06 0.02 -0.17 -0.04 1.49 1.24 3k1xC1 ILE 17 HG13 -0.05 -0.04 -0.35 -0.04 1.21 0.73 3k1xC1 ILE 17 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.71 3k1xC1 ILE 17 HD13 -0.07 -0.01 -0.21 -0.04 0.88 0.55 3k1xC1 LEU 18 H -0.07 0.56 0.10 -0.55 8.37 8.42 3k1xC1 LEU 18 HA -0.38 0.12 0.51 -0.75 4.35 3.85 3k1xC1 LEU 18 HB2 -0.07 0.05 0.08 -0.04 1.64 1.66 3k1xC1 LEU 18 HB3 -0.10 -0.08 0.10 -0.04 1.64 1.52 3k1xC1 LEU 18 HG -0.06 -0.01 -0.22 -0.04 1.64 1.31 3k1xC1 LEU 18 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 3k1xC1 LEU 18 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 3k1xC1 PRO 19 HA -0.10 0.17 0.62 -0.51 4.44 4.62 3k1xC1 PRO 19 HB2 -0.05 -0.01 0.01 -0.04 2.28 2.19 3k1xC1 PRO 19 HB3 -0.03 0.08 0.08 -0.04 2.02 2.12 3k1xC1 PRO 19 HG2 -0.02 0.04 0.06 -0.04 2.03 2.08 3k1xC1 PRO 19 HG3 -0.21 0.08 0.05 -0.04 2.03 1.91 3k1xC1 PRO 19 HD2 -0.17 0.06 0.19 -0.04 3.68 3.71 3k1xC1 PRO 19 HD3 -0.73 0.11 0.19 -0.04 3.65 3.18 3k1xC1 ASP 20 H -0.06 0.05 -0.24 -0.55 8.40 7.61 3k1xC1 ASP 20 HA -0.01 0.23 0.67 -0.75 4.63 4.76 3k1xC1 ASP 20 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.66 3k1xC1 ASP 20 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 3k1xC1 GLY 21 H -0.03 0.42 -0.65 -0.55 8.43 7.63 3k1xC1 GLY 21 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 3k1xC1 GLY 21 HA3 0.06 0.18 0.55 -0.51 4.01 4.29 3k1xC1 THR 22 H -0.01 -0.03 -0.41 -0.55 8.28 7.28 3k1xC1 THR 22 HA 0.02 0.17 0.69 -0.75 4.39 4.51 3k1xC1 THR 22 HB -0.03 -0.13 -0.07 -0.04 4.32 4.06 3k1xC1 THR 22 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 3k1xC1 VAL 23 H 0.01 0.25 0.15 -0.55 8.24 8.10 3k1xC1 VAL 23 HA -0.02 0.27 1.02 -0.75 4.13 4.64 3k1xC1 VAL 23 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 3k1xC1 VAL 23 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.78 3k1xC1 VAL 23 HG23 -0.02 0.00 -0.39 -0.04 0.95 0.50 3k1xC1 ASP 24 H -0.02 0.59 0.27 -0.55 8.40 8.70 3k1xC1 ASP 24 HA -0.04 0.03 0.61 -0.75 4.63 4.48 3k1xC1 ASP 24 HB2 -0.06 0.16 0.24 -0.04 2.71 3.01 3k1xC1 ASP 24 HB3 -0.03 -0.04 -0.10 -0.04 2.70 2.48 3k1xC1 GLY 25 H -0.12 0.57 0.33 -0.55 8.43 8.66 3k1xC1 GLY 25 HA2 0.07 0.35 0.86 -0.51 4.01 4.78 3k1xC1 GLY 25 HA3 -0.02 -0.08 0.22 -0.51 4.01 3.62 3k1xC1 THR 26 H 0.20 0.60 0.23 -0.55 8.28 8.76 3k1xC1 THR 26 HA 0.21 0.20 0.75 -0.75 4.39 4.79 3k1xC1 THR 26 HB 0.11 0.05 -0.04 -0.04 4.32 4.40 3k1xC1 THR 26 HG23 0.16 0.03 -0.10 -0.04 1.22 1.28 3k1xC1 ARG 27 H 0.17 0.16 0.14 -0.55 8.46 8.37 3k1xC1 ARG 27 HA 0.25 0.20 0.82 -0.75 4.34 4.87 3k1xC1 ARG 27 HB2 0.07 -0.05 0.10 -0.04 1.90 1.98 3k1xC1 ARG 27 HB3 0.06 0.05 0.18 -0.04 1.80 2.05 3k1xC1 ARG 27 HG2 -0.16 0.03 -0.18 -0.04 1.67 1.31 3k1xC1 ARG 27 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.56 3k1xC1 ARG 27 HD2 -0.07 -0.10 0.03 -0.04 3.22 3.05 3k1xC1 ARG 27 HD3 -0.14 0.11 0.09 -0.04 3.22 3.24 3k1xC1 ASP 28 H 0.14 0.04 -0.08 -0.55 8.40 7.95 3k1xC1 ASP 28 HA 0.08 0.10 0.51 -0.75 4.63 4.56 3k1xC1 ASP 28 HB2 0.06 0.06 0.11 -0.04 2.71 2.90 3k1xC1 ASP 28 HB3 0.06 -0.01 0.16 -0.04 2.70 2.87 3k1xC1 ARG 29 H 0.05 0.28 0.30 -0.55 8.46 8.54 3k1xC1 ARG 29 HA -0.45 0.11 0.33 -0.75 4.34 3.58 3k1xC1 ARG 29 HB2 0.04 0.11 0.15 -0.04 1.90 2.16 3k1xC1 ARG 29 HB3 -0.05 -0.02 0.04 -0.04 1.80 1.72 3k1xC1 ARG 29 HG2 -0.31 0.00 0.08 -0.04 1.67 1.40 3k1xC1 ARG 29 HG3 -0.51 0.02 0.03 -0.04 1.67 1.17 3k1xC1 ARG 29 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.08 3k1xC1 ARG 29 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 3k1xC1 SER 30 H -0.03 -0.06 -0.42 -0.55 8.46 7.40 3k1xC1 SER 30 HA -0.07 0.24 0.74 -0.75 4.49 4.65 3k1xC1 SER 30 HB2 -0.02 -0.07 0.01 -0.04 3.95 3.83 3k1xC1 SER 30 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89 3k1xC1 ASP 31 H -0.04 0.38 -0.37 -0.55 8.40 7.83 3k1xC1 ASP 31 HA -0.03 -0.01 0.41 -0.75 4.63 4.25 3k1xC1 ASP 31 HB2 0.03 0.05 0.11 -0.04 2.71 2.86 3k1xC1 ASP 31 HB3 0.00 0.06 -0.00 -0.04 2.70 2.72 3k1xC1 GLN 32 H -0.14 0.12 0.17 -0.55 8.47 8.08 3k1xC1 GLN 32 HA -0.13 0.22 0.47 -0.75 4.36 4.16 3k1xC1 GLN 32 HB2 -0.40 -0.03 0.12 -0.04 2.15 1.80 3k1xC1 GLN 32 HB3 -0.23 0.01 0.16 -0.04 2.02 1.92 3k1xC1 GLN 32 HG2 -0.11 -0.01 0.07 -0.04 2.40 2.31 3k1xC1 GLN 32 HG3 -0.12 0.00 0.05 -0.04 2.39 2.28 3k1xC1 GLN 32 HE21 -0.07 -0.04 -0.06 -0.04 6.97 6.76 3k1xC1 GLN 32 HE22 -0.08 0.38 -0.14 -0.04 7.69 7.80 3k1xC1 HIS 33 H -0.04 0.04 -0.44 -0.55 8.41 7.42 3k1xC1 HIS 33 HA -0.03 0.15 0.58 -0.75 4.63 4.58 3k1xC1 HIS 33 HB2 -0.01 -0.05 -0.06 -0.04 3.26 3.10 3k1xC1 HIS 33 HB3 -0.01 0.12 0.09 -0.04 3.20 3.35 3k1xC1 HIS 33 HD2 -0.02 -0.03 -0.05 -0.04 6.97 6.82 3k1xC1 HIS 33 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 3k1xC1 ILE 34 H -0.03 0.23 -0.39 -0.55 8.25 7.51 3k1xC1 ILE 34 HA 0.04 0.34 0.95 -0.75 4.18 4.76 3k1xC1 ILE 34 HB 0.05 -0.02 0.04 -0.04 1.89 1.92 3k1xC1 ILE 34 HG12 -0.08 0.14 -0.09 -0.04 1.49 1.41 3k1xC1 ILE 34 HG13 -0.14 0.03 -0.24 -0.04 1.21 0.82 3k1xC1 ILE 34 HG23 0.10 -0.03 -0.32 -0.04 0.93 0.64 3k1xC1 ILE 34 HD13 -0.42 0.03 -0.05 -0.04 0.88 0.40 3k1xC1 GLN 35 H -0.04 0.03 -0.06 -0.55 8.47 7.84 3k1xC1 GLN 35 HA -0.04 0.15 0.55 -0.75 4.36 4.27 3k1xC1 GLN 35 HB2 -0.06 0.02 0.17 -0.04 2.15 2.24 3k1xC1 GLN 35 HB3 -0.04 -0.03 0.06 -0.04 2.02 1.96 3k1xC1 GLN 35 HG2 -0.05 0.00 0.00 -0.04 2.40 2.31 3k1xC1 GLN 35 HG3 -0.05 0.02 -0.03 -0.04 2.39 2.29 3k1xC1 GLN 35 HE21 -0.11 0.11 -0.04 -0.04 6.97 6.89 3k1xC1 GLN 35 HE22 -0.08 -0.04 -0.05 -0.04 7.69 7.49 3k1xC1 LEU 36 H -0.03 0.61 0.43 -0.55 8.37 8.84 3k1xC1 LEU 36 HA -0.05 0.30 1.03 -0.75 4.35 4.88 3k1xC1 LEU 36 HB2 -0.05 0.03 -0.01 -0.04 1.64 1.57 3k1xC1 LEU 36 HB3 -0.07 -0.06 -0.19 -0.04 1.64 1.28 3k1xC1 LEU 36 HG -0.03 0.24 -0.29 -0.04 1.64 1.52 3k1xC1 LEU 36 HD13 -0.10 -0.02 -0.16 -0.04 0.93 0.61 3k1xC1 LEU 36 HD23 -0.05 0.00 -0.39 -0.04 0.89 0.41 3k1xC1 GLN 37 H -0.05 0.79 0.32 -0.55 8.47 8.98 3k1xC1 GLN 37 HA -0.00 0.15 0.85 -0.75 4.36 4.60 3k1xC1 GLN 37 HB2 -0.03 -0.04 -0.03 -0.04 2.15 2.01 3k1xC1 GLN 37 HB3 -0.04 -0.04 0.11 -0.04 2.02 2.01 3k1xC1 GLN 37 HG2 -0.00 -0.05 -0.08 -0.04 2.40 2.23 3k1xC1 GLN 37 HG3 0.02 0.06 -0.25 -0.04 2.39 2.19 3k1xC1 GLN 37 HE21 -0.00 0.06 -0.02 -0.04 6.97 6.97 3k1xC1 GLN 37 HE22 -0.01 -0.08 -0.04 -0.04 7.69 7.51 3k1xC1 LEU 38 H 0.02 0.23 0.09 -0.55 8.37 8.16 3k1xC1 LEU 38 HA 0.06 0.37 1.13 -0.75 4.35 5.16 3k1xC1 LEU 38 HB2 0.04 0.00 0.07 -0.04 1.64 1.72 3k1xC1 LEU 38 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.64 3k1xC1 LEU 38 HG -0.03 0.06 -0.02 -0.04 1.64 1.61 3k1xC1 LEU 38 HD13 -0.07 -0.02 -0.31 -0.04 0.93 0.49 3k1xC1 LEU 38 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 3k1xC1 SER 39 H 0.16 0.44 0.35 -0.55 8.46 8.86 3k1xC1 SER 39 HA 0.09 0.22 0.69 -0.75 4.49 4.73 3k1xC1 SER 39 HB2 0.12 0.02 0.03 -0.04 3.95 4.08 3k1xC1 SER 39 HB3 0.10 0.09 -0.10 -0.04 3.93 3.98 3k1xC1 ALA 40 H 0.09 0.24 0.15 -0.55 8.40 8.33 3k1xC1 ALA 40 HA 0.05 0.27 1.00 -0.75 4.34 4.91 3k1xC1 ALA 40 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 3k1xC1 GLU 41 H -0.01 0.12 0.03 -0.55 8.60 8.19 3k1xC1 GLU 41 HA 0.08 0.12 0.77 -0.75 4.29 4.51 3k1xC1 GLU 41 HB2 -0.05 -0.01 0.10 -0.04 2.09 2.09 3k1xC1 GLU 41 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 3k1xC1 GLU 41 HG2 0.10 0.02 0.02 -0.04 2.34 2.43 3k1xC1 GLU 41 HG3 0.28 0.02 -0.04 -0.04 2.34 2.56 3k1xC1 SER 42 H -0.01 0.03 0.09 -0.55 8.46 8.02 3k1xC1 SER 42 HA 0.01 0.15 0.69 -0.75 4.49 4.59 3k1xC1 SER 42 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.95 3k1xC1 SER 42 HB3 -0.00 0.02 0.13 -0.04 3.93 4.04 3k1xC1 VAL 43 H 0.01 0.10 0.11 -0.55 8.24 7.92 3k1xC1 VAL 43 HA 0.02 0.07 0.51 -0.75 4.13 3.97 3k1xC1 VAL 43 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 3k1xC1 VAL 43 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 3k1xC1 VAL 43 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 3k1xC1 GLY 44 H 0.02 0.14 0.17 -0.55 8.43 8.21 3k1xC1 GLY 44 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 3k1xC1 GLY 44 HA3 0.01 0.10 0.55 -0.51 4.01 4.15 3k1xC1 GLU 45 H 0.00 0.47 -0.43 -0.55 8.60 8.09 3k1xC1 GLU 45 HA -0.01 0.29 1.02 -0.75 4.29 4.84 3k1xC1 GLU 45 HB2 -0.05 -0.08 0.17 -0.04 2.09 2.09 3k1xC1 GLU 45 HB3 -0.11 -0.02 0.05 -0.04 1.99 1.86 3k1xC1 GLU 45 HG2 -0.04 0.06 -0.06 -0.04 2.34 2.26 3k1xC1 GLU 45 HG3 -0.03 0.07 -0.16 -0.04 2.34 2.18 3k1xC1 VAL 46 H -0.00 0.58 0.37 -0.55 8.24 8.64 3k1xC1 VAL 46 HA 0.00 0.26 1.21 -0.75 4.13 4.85 3k1xC1 VAL 46 HB 0.11 0.16 0.02 -0.04 2.12 2.36 3k1xC1 VAL 46 HG13 0.11 -0.03 -0.32 -0.04 0.97 0.70 3k1xC1 VAL 46 HG23 0.23 -0.02 -0.21 -0.04 0.95 0.91 3k1xC1 TYR 47 H 0.16 0.61 0.39 -0.55 8.29 8.90 3k1xC1 TYR 47 HA 0.17 0.31 0.89 -0.75 4.56 5.18 3k1xC1 TYR 47 HB2 0.17 -0.02 0.09 -0.04 3.06 3.27 3k1xC1 TYR 47 HB3 0.35 0.04 0.02 -0.04 2.98 3.34 3k1xC1 TYR 47 HD2 -0.01 0.07 -0.08 -0.04 7.15 7.10 3k1xC1 TYR 47 HE2 -0.08 0.02 -0.12 -0.04 6.85 6.62 3k1xC1 ILE 48 H 0.31 0.31 0.13 -0.55 8.25 8.45 3k1xC1 ILE 48 HA 0.02 0.23 0.82 -0.75 4.18 4.49 3k1xC1 ILE 48 HB -0.10 -0.03 0.11 -0.04 1.89 1.82 3k1xC1 ILE 48 HG12 -0.14 0.07 -0.27 -0.04 1.49 1.11 3k1xC1 ILE 48 HG13 0.01 0.01 -0.34 -0.04 1.21 0.84 3k1xC1 ILE 48 HG23 -0.20 -0.01 -0.21 -0.04 0.93 0.47 3k1xC1 ILE 48 HD13 -0.75 -0.01 -0.17 -0.04 0.88 -0.08 3k1xC1 LYS 49 H -0.03 0.61 0.14 -0.55 8.42 8.59 3k1xC1 LYS 49 HA -0.26 0.30 1.00 -0.75 4.32 4.61 3k1xC1 LYS 49 HB2 -0.29 -0.07 -0.17 -0.04 1.87 1.31 3k1xC1 LYS 49 HB3 -0.16 -0.04 0.05 -0.04 1.79 1.61 3k1xC1 LYS 49 HG2 -0.34 0.07 -0.26 -0.04 1.46 0.88 3k1xC1 LYS 49 HG3 -1.06 0.13 -0.37 -0.04 1.46 0.11 3k1xC1 LYS 49 HD2 -0.75 -0.01 -0.12 -0.04 1.69 0.77 3k1xC1 LYS 49 HD3 -0.18 -0.04 -0.11 -0.04 1.68 1.30 3k1xC1 LYS 49 HE2 -0.23 0.03 -0.03 -0.04 2.99 2.72 3k1xC1 LYS 49 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.79 3k1xC1 SER 50 H -0.15 0.56 0.19 -0.55 8.46 8.52 3k1xC1 SER 50 HA -0.05 0.21 0.60 -0.75 4.49 4.50 3k1xC1 SER 50 HB2 -0.05 0.10 0.12 -0.04 3.95 4.08 3k1xC1 SER 50 HB3 -0.05 -0.26 0.13 -0.04 3.93 3.71 3k1xC1 THR 51 H -0.04 0.71 0.30 -0.55 8.28 8.69 3k1xC1 THR 51 HA -0.06 0.12 0.49 -0.75 4.39 4.19 3k1xC1 THR 51 HB -0.04 0.01 0.08 -0.04 4.32 4.32 3k1xC1 THR 51 HG23 -0.04 0.04 -0.14 -0.04 1.22 1.04 3k1xC1 GLU 52 H -0.02 0.08 -0.07 -0.55 8.60 8.05 3k1xC1 GLU 52 HA -0.03 0.11 0.27 -0.75 4.29 3.88 3k1xC1 GLU 52 HB2 -0.08 0.24 0.16 -0.04 2.09 2.37 3k1xC1 GLU 52 HB3 0.11 -0.06 0.02 -0.04 1.99 2.02 3k1xC1 GLU 52 HG2 -0.36 -0.10 -0.08 -0.04 2.34 1.75 3k1xC1 GLU 52 HG3 -0.02 0.01 -0.11 -0.04 2.34 2.18 3k1xC1 THR 53 H 0.02 -0.00 -0.19 -0.55 8.28 7.55 3k1xC1 THR 53 HA 0.02 0.29 0.94 -0.75 4.39 4.88 3k1xC1 THR 53 HB 0.01 0.05 0.12 -0.04 4.32 4.46 3k1xC1 THR 53 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.16 3k1xC1 GLY 54 H -0.06 0.33 -0.23 -0.55 8.43 7.92 3k1xC1 GLY 54 HA2 -0.16 0.08 0.29 -0.51 4.01 3.70 3k1xC1 GLY 54 HA3 -0.07 0.05 0.49 -0.51 4.01 3.97 3k1xC1 GLN 55 H -0.08 -0.13 -0.46 -0.55 8.47 7.25 3k1xC1 GLN 55 HA -0.01 0.28 0.49 -0.75 4.36 4.37 3k1xC1 GLN 55 HB2 -0.04 -0.14 -0.03 -0.04 2.15 1.90 3k1xC1 GLN 55 HB3 -0.01 -0.04 -0.21 -0.04 2.02 1.72 3k1xC1 GLN 55 HG2 0.03 0.01 -0.33 -0.04 2.40 2.08 3k1xC1 GLN 55 HG3 -0.00 0.07 -0.12 -0.04 2.39 2.30 3k1xC1 GLN 55 HE21 -0.07 0.55 -0.04 -0.04 6.97 7.38 3k1xC1 GLN 55 HE22 -0.04 -0.11 -0.11 -0.04 7.69 7.39 3k1xC1 TYR 56 H 0.17 0.81 0.30 -0.55 8.29 9.03 3k1xC1 TYR 56 HA 0.01 0.22 0.96 -0.75 4.56 5.01 3k1xC1 TYR 56 HB2 0.02 -0.05 0.02 -0.04 3.06 3.00 3k1xC1 TYR 56 HB3 0.09 0.09 0.00 -0.04 2.98 3.12 3k1xC1 TYR 56 HD2 0.05 0.01 -0.24 -0.04 7.15 6.93 3k1xC1 TYR 56 HE2 -0.08 0.02 -0.09 -0.04 6.85 6.66 3k1xC1 LEU 57 H 0.04 0.54 0.30 -0.55 8.37 8.70 3k1xC1 LEU 57 HA -0.05 0.08 0.64 -0.75 4.35 4.27 3k1xC1 LEU 57 HB2 -0.12 -0.01 0.06 -0.04 1.64 1.53 3k1xC1 LEU 57 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.62 3k1xC1 LEU 57 HG -0.16 0.03 -0.25 -0.04 1.64 1.22 3k1xC1 LEU 57 HD13 -0.13 0.01 -0.03 -0.04 0.93 0.74 3k1xC1 LEU 57 HD23 -0.65 -0.02 -0.13 -0.04 0.89 0.05 3k1xC1 ALA 58 H -0.13 0.43 0.43 -0.55 8.40 8.59 3k1xC1 ALA 58 HA 0.09 0.29 0.85 -0.75 4.34 4.81 3k1xC1 ALA 58 HB3 -0.74 -0.03 -0.18 -0.04 1.41 0.42 3k1xC1 MET 59 H 0.07 0.46 0.25 -0.55 8.47 8.71 3k1xC1 MET 59 HA 0.20 0.28 0.74 -0.75 4.52 4.99 3k1xC1 MET 59 HB2 0.35 0.01 -0.19 -0.04 2.15 2.28 3k1xC1 MET 59 HB3 0.28 -0.06 0.10 -0.04 2.03 2.31 3k1xC1 MET 59 HG2 0.16 0.02 -0.25 -0.04 2.63 2.52 3k1xC1 MET 59 HG3 0.13 0.05 -0.35 -0.04 2.56 2.35 3k1xC1 MET 59 HE3 0.16 0.04 -0.29 -0.04 2.10 1.97 3k1xC1 ASP 60 H 0.27 0.68 0.21 -0.55 8.40 9.01 3k1xC1 ASP 60 HA 0.29 0.15 0.51 -0.75 4.63 4.83 3k1xC1 ASP 60 HB2 0.02 -0.07 0.18 -0.04 2.71 2.80 3k1xC1 ASP 60 HB3 -0.03 0.12 0.06 -0.04 2.70 2.81 3k1xC1 THR 61 H 0.12 0.17 0.17 -0.55 8.28 8.20 3k1xC1 THR 61 HA 0.14 0.13 0.27 -0.75 4.39 4.17 3k1xC1 THR 61 HB 0.14 0.06 0.14 -0.04 4.32 4.62 3k1xC1 THR 61 HG23 0.16 0.01 0.08 -0.04 1.22 1.42 3k1xC1 ASP 62 H 0.02 -0.05 -0.38 -0.55 8.40 7.44 3k1xC1 ASP 62 HA 0.07 0.33 1.01 -0.75 4.63 5.29 3k1xC1 ASP 62 HB2 -0.07 -0.05 0.02 -0.04 2.71 2.56 3k1xC1 ASP 62 HB3 -0.07 0.06 0.16 -0.04 2.70 2.80 3k1xC1 GLY 63 H -0.22 0.56 -0.09 -0.55 8.43 8.13 3k1xC1 GLY 63 HA2 -0.74 0.08 0.29 -0.51 4.01 3.13 3k1xC1 GLY 63 HA3 -1.14 0.17 0.75 -0.51 4.01 3.27 3k1xC1 LEU 64 H -0.10 -0.05 -0.10 -0.55 8.37 7.58 3k1xC1 LEU 64 HA -0.06 0.19 0.82 -0.75 4.35 4.54 3k1xC1 LEU 64 HB2 0.00 -0.15 0.06 -0.04 1.64 1.51 3k1xC1 LEU 64 HB3 0.03 0.17 -0.10 -0.04 1.64 1.70 3k1xC1 LEU 64 HG -0.06 0.06 -0.05 -0.04 1.64 1.55 3k1xC1 LEU 64 HD13 -0.10 -0.03 -0.21 -0.04 0.93 0.55 3k1xC1 LEU 64 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 3k1xC1 LEU 65 H 0.02 0.18 0.24 -0.55 8.37 8.27 3k1xC1 LEU 65 HA 0.09 0.31 0.79 -0.75 4.35 4.78 3k1xC1 LEU 65 HB2 0.01 -0.04 0.23 -0.04 1.64 1.80 3k1xC1 LEU 65 HB3 -0.00 0.00 0.04 -0.04 1.64 1.64 3k1xC1 LEU 65 HG 0.03 0.05 0.09 -0.04 1.64 1.77 3k1xC1 LEU 65 HD13 -0.02 -0.04 0.06 -0.04 0.93 0.89 3k1xC1 LEU 65 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.83 3k1xC1 TYR 66 H -0.10 0.63 0.36 -0.55 8.29 8.63 3k1xC1 TYR 66 HA 0.01 0.25 0.68 -0.75 4.56 4.74 3k1xC1 TYR 66 HB2 0.02 0.10 0.07 -0.04 3.06 3.21 3k1xC1 TYR 66 HB3 0.02 -0.02 -0.22 -0.04 2.98 2.73 3k1xC1 TYR 66 HD2 0.05 0.18 -0.41 -0.04 7.15 6.93 3k1xC1 TYR 66 HE2 0.07 -0.05 -0.31 -0.04 6.85 6.53 3k1xC1 GLY 67 H 0.11 0.52 0.16 -0.55 8.43 8.67 3k1xC1 GLY 67 HA2 -0.01 0.14 0.53 -0.51 4.01 4.16 3k1xC1 GLY 67 HA3 0.04 -0.02 0.22 -0.51 4.01 3.74 3k1xC1 SER 68 H 0.01 0.88 0.21 -0.55 8.46 9.02 3k1xC1 SER 68 HA 0.28 0.03 0.73 -0.75 4.49 4.78 3k1xC1 SER 68 HB2 -0.02 -0.06 -0.05 -0.04 3.95 3.79 3k1xC1 SER 68 HB3 0.11 0.08 0.09 -0.04 3.93 4.17 3k1xC1 GLN 69 H 0.13 0.14 0.14 -0.55 8.47 8.33 3k1xC1 GLN 69 HA 0.09 0.14 0.59 -0.75 4.36 4.43 3k1xC1 GLN 69 HB2 0.06 -0.05 0.06 -0.04 2.15 2.18 3k1xC1 GLN 69 HB3 0.06 0.04 0.09 -0.04 2.02 2.16 3k1xC1 GLN 69 HG2 0.05 0.06 -0.03 -0.04 2.40 2.44 3k1xC1 GLN 69 HG3 0.07 -0.02 0.02 -0.04 2.39 2.42 3k1xC1 GLN 69 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 3k1xC1 GLN 69 HE22 0.04 -0.03 0.02 -0.04 7.69 7.68 3k1xC1 THR 70 H 0.11 0.02 -0.16 -0.55 8.28 7.71 3k1xC1 THR 70 HA 0.11 0.30 0.84 -0.75 4.39 4.89 3k1xC1 THR 70 HB -0.02 0.12 -0.03 -0.04 4.32 4.36 3k1xC1 THR 70 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 3k1xC1 PRO 71 HA -0.49 0.07 0.54 -0.51 4.44 4.05 3k1xC1 PRO 71 HB2 -0.62 -0.00 -0.03 -0.04 2.28 1.58 3k1xC1 PRO 71 HB3 -1.49 0.06 0.05 -0.04 2.02 0.60 3k1xC1 PRO 71 HG2 -0.26 -0.00 0.08 -0.04 2.03 1.80 3k1xC1 PRO 71 HG3 -0.38 0.07 0.05 -0.04 2.03 1.73 3k1xC1 PRO 71 HD2 -0.09 0.07 0.20 -0.04 3.68 3.81 3k1xC1 PRO 71 HD3 -0.02 0.25 0.17 -0.04 3.65 4.01 3k1xC1 ASN 72 H -0.06 0.34 0.28 -0.55 8.53 8.55 3k1xC1 ASN 72 HA -0.03 0.16 0.40 -0.75 4.76 4.54 3k1xC1 ASN 72 HB2 0.01 -0.13 0.20 -0.04 2.88 2.92 3k1xC1 ASN 72 HB3 -0.01 0.20 0.01 -0.04 2.79 2.96 3k1xC1 ASN 72 HD21 0.14 0.00 -0.08 -0.04 7.03 7.05 3k1xC1 ASN 72 HD22 0.05 0.06 -0.16 -0.04 7.74 7.66 3k1xC1 GLU 73 H -0.00 0.21 0.15 -0.55 8.60 8.42 3k1xC1 GLU 73 HA -0.03 0.14 0.53 -0.75 4.29 4.17 3k1xC1 GLU 73 HB2 -0.07 0.04 0.13 -0.04 2.09 2.15 3k1xC1 GLU 73 HB3 -0.03 0.06 0.14 -0.04 1.99 2.11 3k1xC1 GLU 73 HG2 -0.01 -0.01 0.11 -0.04 2.34 2.39 3k1xC1 GLU 73 HG3 -0.03 0.00 -0.08 -0.04 2.34 2.19 3k1xC1 GLU 74 H 0.01 0.10 -0.19 -0.55 8.60 7.97 3k1xC1 GLU 74 HA -0.07 0.10 0.69 -0.75 4.29 4.26 3k1xC1 GLU 74 HB2 0.13 0.03 -0.04 -0.04 2.09 2.18 3k1xC1 GLU 74 HB3 0.17 0.17 0.18 -0.04 1.99 2.47 3k1xC1 GLU 74 HG2 0.07 -0.00 0.01 -0.04 2.34 2.37 3k1xC1 GLU 74 HG3 0.09 -0.05 0.03 -0.04 2.34 2.37 3k1xC1 CYS 75 H -0.04 0.27 -0.44 -0.55 8.50 7.75 3k1xC1 CYS 75 HA 0.01 0.33 0.94 -0.75 4.58 5.11 3k1xC1 CYS 75 HB2 0.15 0.17 0.16 -0.04 2.97 3.41 3k1xC1 CYS 75 HB3 0.26 -0.00 0.16 -0.04 2.97 3.35 3k1xC1 LEU 76 H -0.28 0.12 -0.22 -0.55 8.37 7.45 3k1xC1 LEU 76 HA -0.43 0.29 0.76 -0.75 4.35 4.22 3k1xC1 LEU 76 HB2 -0.23 -0.04 0.12 -0.04 1.64 1.45 3k1xC1 LEU 76 HB3 -0.25 -0.06 0.18 -0.04 1.64 1.48 3k1xC1 LEU 76 HG -0.25 -0.01 0.00 -0.04 1.64 1.34 3k1xC1 LEU 76 HD13 -0.91 0.04 -0.10 -0.04 0.93 -0.09 3k1xC1 LEU 76 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 3k1xC1 PHE 77 H -0.03 0.61 0.37 -0.55 8.34 8.74 3k1xC1 PHE 77 HA 0.00 0.20 0.94 -0.75 4.62 5.00 3k1xC1 PHE 77 HB2 0.09 0.02 -0.03 -0.04 3.15 3.19 3k1xC1 PHE 77 HB3 0.17 -0.06 -0.16 -0.04 3.06 2.97 3k1xC1 PHE 77 HD2 0.03 0.05 -0.46 -0.04 7.28 6.86 3k1xC1 PHE 77 HE2 0.02 0.15 -0.27 -0.04 7.38 7.23 3k1xC1 PHE 77 HZ -0.03 -0.06 -0.41 -0.04 7.32 6.77 3k1xC1 LEU 78 H 0.11 0.69 0.22 -0.55 8.37 8.84 3k1xC1 LEU 78 HA 0.04 0.29 1.14 -0.75 4.35 5.06 3k1xC1 LEU 78 HB2 0.03 -0.10 0.12 -0.04 1.64 1.65 3k1xC1 LEU 78 HB3 0.01 0.08 0.02 -0.04 1.64 1.71 3k1xC1 LEU 78 HG -0.02 0.01 -0.07 -0.04 1.64 1.52 3k1xC1 LEU 78 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 3k1xC1 LEU 78 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.74 3k1xC1 GLU 79 H 0.05 0.65 0.20 -0.55 8.60 8.95 3k1xC1 GLU 79 HA -0.31 0.24 0.74 -0.75 4.29 4.21 3k1xC1 GLU 79 HB2 0.20 -0.03 -0.08 -0.04 2.09 2.14 3k1xC1 GLU 79 HB3 0.04 -0.05 0.05 -0.04 1.99 1.99 3k1xC1 GLU 79 HG2 -0.08 -0.05 -0.31 -0.04 2.34 1.86 3k1xC1 GLU 79 HG3 -0.34 0.04 -0.11 -0.04 2.34 1.89 3k1xC1 ARG 80 H -0.22 0.64 0.35 -0.55 8.46 8.68 3k1xC1 ARG 80 HA -0.03 0.16 1.01 -0.75 4.34 4.73 3k1xC1 ARG 80 HB2 0.04 -0.07 0.06 -0.04 1.90 1.89 3k1xC1 ARG 80 HB3 0.04 0.03 -0.01 -0.04 1.80 1.82 3k1xC1 ARG 80 HG2 0.02 0.02 -0.61 -0.04 1.67 1.06 3k1xC1 ARG 80 HG3 0.08 -0.04 -0.14 -0.04 1.67 1.54 3k1xC1 ARG 80 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.14 3k1xC1 ARG 80 HD3 0.01 0.12 -0.03 -0.04 3.22 3.28 3k1xC1 LEU 81 H -0.04 0.14 0.14 -0.55 8.37 8.06 3k1xC1 LEU 81 HA -0.07 0.15 0.76 -0.75 4.35 4.43 3k1xC1 LEU 81 HB2 -0.07 -0.02 0.14 -0.04 1.64 1.64 3k1xC1 LEU 81 HB3 -0.08 -0.02 -0.08 -0.04 1.64 1.42 3k1xC1 LEU 81 HG -0.20 0.02 -0.00 -0.04 1.64 1.41 3k1xC1 LEU 81 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.60 3k1xC1 LEU 81 HD23 -0.45 0.06 -0.01 -0.04 0.89 0.46 3k1xC1 GLU 82 H -0.02 0.62 0.39 -0.55 8.60 9.05 3k1xC1 GLU 82 HA 0.02 0.15 0.57 -0.75 4.29 4.28 3k1xC1 GLU 82 HB2 0.03 0.17 -0.04 -0.04 2.09 2.20 3k1xC1 GLU 82 HB3 0.04 -0.14 0.04 -0.04 1.99 1.88 3k1xC1 GLU 82 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 3k1xC1 GLU 82 HG3 -0.00 -0.02 -0.06 -0.04 2.34 2.22 3k1xC1 GLU 83 H 0.03 0.20 0.13 -0.55 8.60 8.40 3k1xC1 GLU 83 HA 0.06 0.09 0.43 -0.75 4.29 4.12 3k1xC1 GLU 83 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 3k1xC1 GLU 83 HB3 0.02 0.03 0.19 -0.04 1.99 2.20 3k1xC1 GLU 83 HG2 0.03 0.02 0.06 -0.04 2.34 2.41 3k1xC1 GLU 83 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 3k1xC1 ASN 84 H 0.08 1.12 -0.96 -0.55 8.53 8.23 3k1xC1 ASN 84 HA 0.05 0.18 0.67 -0.75 4.76 4.90 3k1xC1 ASN 84 HB2 0.08 0.02 0.03 -0.04 2.88 2.97 3k1xC1 ASN 84 HB3 0.02 -0.04 -0.07 -0.04 2.79 2.66 3k1xC1 ASN 84 HD21 -0.14 0.02 -0.10 -0.04 7.03 6.77 3k1xC1 ASN 84 HD22 -0.27 0.01 -0.06 -0.04 7.74 7.38 3k1xC1 HIS 85 H 0.12 0.60 0.30 -0.55 8.41 8.89 3k1xC1 HIS 85 HA 0.09 0.02 0.36 -0.75 4.63 4.35 3k1xC1 HIS 85 HB2 0.09 0.19 0.35 -0.04 3.26 3.85 3k1xC1 HIS 85 HB3 0.07 -0.00 0.23 -0.04 3.20 3.46 3k1xC1 HIS 85 HD2 0.03 0.01 0.07 -0.04 6.97 7.04 3k1xC1 HIS 85 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 3k1xC1 TYR 86 H 0.40 -0.03 -0.25 -0.55 8.29 7.86 3k1xC1 TYR 86 HA 0.08 0.21 0.66 -0.75 4.56 4.76 3k1xC1 TYR 86 HB2 0.02 -0.11 -0.02 -0.04 3.06 2.90 3k1xC1 TYR 86 HB3 0.03 0.02 -0.12 -0.04 2.98 2.87 3k1xC1 TYR 86 HD2 0.03 -0.04 -0.46 -0.04 7.15 6.64 3k1xC1 TYR 86 HE2 0.05 0.00 -0.08 -0.04 6.85 6.79 3k1xC1 ASN 87 H 0.16 0.76 0.39 -0.55 8.53 9.30 3k1xC1 ASN 87 HA -0.04 0.22 1.13 -0.75 4.76 5.31 3k1xC1 ASN 87 HB2 0.04 0.02 0.11 -0.04 2.88 3.02 3k1xC1 ASN 87 HB3 -0.54 0.06 -0.01 -0.04 2.79 2.27 3k1xC1 ASN 87 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.94 3k1xC1 ASN 87 HD22 0.14 0.00 -0.03 -0.04 7.74 7.82 3k1xC1 THR 88 H -0.10 0.63 0.36 -0.55 8.28 8.62 3k1xC1 THR 88 HA 0.10 0.47 0.91 -0.75 4.39 5.11 3k1xC1 THR 88 HB 0.08 -0.02 0.04 -0.04 4.32 4.37 3k1xC1 THR 88 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.97 3k1xC1 TYR 89 H 0.31 0.32 0.05 -0.55 8.29 8.42 3k1xC1 TYR 89 HA 0.12 0.24 0.69 -0.75 4.56 4.85 3k1xC1 TYR 89 HB2 -0.13 -0.01 0.05 -0.04 3.06 2.93 3k1xC1 TYR 89 HB3 -0.20 -0.01 -0.09 -0.04 2.98 2.64 3k1xC1 TYR 89 HD2 -0.00 0.02 -0.25 -0.04 7.15 6.88 3k1xC1 TYR 89 HE2 0.04 0.01 -0.16 -0.04 6.85 6.70 3k1xC1 ILE 90 H 0.17 0.57 0.18 -0.55 8.25 8.62 3k1xC1 ILE 90 HA 0.04 0.24 1.20 -0.75 4.18 4.91 3k1xC1 ILE 90 HB -0.25 -0.03 -0.10 -0.04 1.89 1.46 3k1xC1 ILE 90 HG12 -0.19 0.09 -0.16 -0.04 1.49 1.19 3k1xC1 ILE 90 HG13 -0.45 0.26 -0.16 -0.04 1.21 0.82 3k1xC1 ILE 90 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.84 3k1xC1 ILE 90 HD13 -0.79 -0.03 -0.07 -0.04 0.88 -0.06 3k1xC1 SER 91 H 0.17 0.80 0.26 -0.55 8.46 9.14 3k1xC1 SER 91 HA -0.14 0.13 0.54 -0.75 4.49 4.27 3k1xC1 SER 91 HB2 0.29 0.07 0.04 -0.04 3.95 4.31 3k1xC1 SER 91 HB3 0.27 0.06 0.07 -0.04 3.93 4.28 3k1xC1 LYS 92 H -0.29 0.77 0.38 -0.55 8.42 8.72 3k1xC1 LYS 92 HA -0.11 0.08 0.55 -0.75 4.32 4.09 3k1xC1 LYS 92 HB2 -0.16 -0.02 -0.18 -0.04 1.87 1.46 3k1xC1 LYS 92 HB3 -0.21 0.05 0.14 -0.04 1.79 1.73 3k1xC1 LYS 92 HG2 -0.13 -0.00 -0.23 -0.04 1.46 1.06 3k1xC1 LYS 92 HG3 -0.10 -0.01 0.03 -0.04 1.46 1.34 3k1xC1 LYS 92 HD2 -0.10 0.01 -0.05 -0.04 1.69 1.50 3k1xC1 LYS 92 HD3 -0.14 -0.01 -0.02 -0.04 1.68 1.46 3k1xC1 LYS 92 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 3k1xC1 LYS 92 HE3 -0.08 -0.00 -0.04 -0.04 2.99 2.82 3k1xC1 LYS 93 H -0.25 0.22 0.06 -0.55 8.42 7.90 3k1xC1 LYS 93 HA -0.25 0.09 0.46 -0.75 4.32 3.86 3k1xC1 LYS 93 HB2 -0.24 0.06 0.06 -0.04 1.87 1.70 3k1xC1 LYS 93 HB3 -0.42 0.01 0.09 -0.04 1.79 1.42 3k1xC1 LYS 93 HG2 -1.29 0.02 -0.21 -0.04 1.46 -0.06 3k1xC1 LYS 93 HG3 -0.35 0.00 0.01 -0.04 1.46 1.09 3k1xC1 LYS 93 HD2 -0.11 -0.05 -0.10 -0.04 1.69 1.38 3k1xC1 LYS 93 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 3k1xC1 LYS 93 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 3k1xC1 LYS 93 HE3 0.09 -0.01 -0.03 -0.04 2.99 3.00 3k1xC1 HIS 94 H -0.17 0.08 -0.44 -0.55 8.41 7.34 3k1xC1 HIS 94 HA -0.27 0.20 0.78 -0.75 4.63 4.59 3k1xC1 HIS 94 HB2 0.07 0.00 0.02 -0.04 3.26 3.32 3k1xC1 HIS 94 HB3 -0.85 0.02 0.07 -0.04 3.20 2.40 3k1xC1 HIS 94 HD2 0.28 0.02 -0.10 -0.04 6.97 7.12 3k1xC1 HIS 94 HE1 0.05 -0.02 -0.06 -0.04 7.75 7.68 3k1xC1 ALA 95 H -0.14 0.41 -0.53 -0.55 8.40 7.59 3k1xC1 ALA 95 HA -0.12 0.04 0.38 -0.75 4.34 3.88 3k1xC1 ALA 95 HB3 -0.08 0.02 0.11 -0.04 1.41 1.41 3k1xC1 GLU 96 H -0.13 0.16 -0.19 -0.55 8.60 7.90 3k1xC1 GLU 96 HA -0.07 0.11 0.42 -0.75 4.29 4.00 3k1xC1 GLU 96 HB2 -0.07 0.02 0.11 -0.04 2.09 2.11 3k1xC1 GLU 96 HB3 -0.08 -0.01 0.08 -0.04 1.99 1.93 3k1xC1 GLU 96 HG2 -0.14 0.05 -0.35 -0.04 2.34 1.86 3k1xC1 GLU 96 HG3 -0.09 -0.01 -0.04 -0.04 2.34 2.16 3k1xC1 LYS 97 H -0.29 0.35 -0.55 -0.55 8.42 7.37 3k1xC1 LYS 97 HA -0.15 0.21 0.88 -0.75 4.32 4.49 3k1xC1 LYS 97 HB2 -1.42 0.00 -0.03 -0.04 1.87 0.38 3k1xC1 LYS 97 HB3 -0.43 0.01 0.10 -0.04 1.79 1.42 3k1xC1 LYS 97 HG2 -0.37 0.00 -0.13 -0.04 1.46 0.92 3k1xC1 LYS 97 HG3 -0.55 -0.07 -0.07 -0.04 1.46 0.73 3k1xC1 LYS 97 HD2 -2.43 -0.02 -0.04 -0.04 1.69 -0.84 3k1xC1 LYS 97 HD3 -0.79 0.01 -0.02 -0.04 1.68 0.84 3k1xC1 LYS 97 HE2 -0.48 0.04 -0.01 -0.04 2.99 2.50 3k1xC1 LYS 97 HE3 -0.27 -0.01 -0.02 -0.04 2.99 2.65 3k1xC1 ASN 98 H -0.13 0.44 -0.21 -0.55 8.53 8.08 3k1xC1 ASN 98 HA -0.29 0.01 0.31 -0.75 4.76 4.04 3k1xC1 ASN 98 HB2 0.11 0.09 0.02 -0.04 2.88 3.05 3k1xC1 ASN 98 HB3 -0.20 -0.12 0.10 -0.04 2.79 2.53 3k1xC1 ASN 98 HD21 0.18 -0.02 -0.04 -0.04 7.03 7.10 3k1xC1 ASN 98 HD22 0.21 0.01 -0.12 -0.04 7.74 7.80 3k1xC1 TRP 99 H -0.01 0.20 -0.11 -0.55 7.97 7.51 3k1xC1 TRP 99 HA -0.02 0.30 0.65 -0.75 4.62 4.79 3k1xC1 TRP 99 HB2 0.02 -0.05 0.06 -0.04 3.23 3.22 3k1xC1 TRP 99 HB3 0.03 -0.06 -0.01 -0.04 3.23 3.16 3k1xC1 TRP 99 HD1 0.03 0.37 -0.50 -0.04 7.22 7.08 3k1xC1 TRP 99 HE1 0.02 0.04 -0.11 -0.04 10.20 10.11 3k1xC1 TRP 99 HE3 -0.25 -0.05 -0.08 -0.04 7.59 7.17 3k1xC1 TRP 99 HZ2 -0.04 0.02 -0.06 -0.04 7.44 7.32 3k1xC1 TRP 99 HZ3 -0.73 -0.01 -0.26 -0.04 7.13 6.09 3k1xC1 TRP 99 HH2 -0.15 0.15 -0.02 -0.04 7.19 7.13 3k1xC1 PHE 100 H 0.31 0.28 0.11 -0.55 8.34 8.49 3k1xC1 PHE 100 HA 0.15 0.16 1.06 -0.75 4.62 5.23 3k1xC1 PHE 100 HB2 0.03 -0.08 -0.12 -0.04 3.15 2.95 3k1xC1 PHE 100 HB3 0.07 0.22 -0.08 -0.04 3.06 3.22 3k1xC1 PHE 100 HD2 -0.05 0.04 -0.26 -0.04 7.28 6.98 3k1xC1 PHE 100 HE2 -0.45 -0.03 -0.13 -0.04 7.38 6.73 3k1xC1 PHE 100 HZ -1.84 -0.02 -0.08 -0.04 7.32 5.34 3k1xC1 VAL 101 H 0.25 0.57 0.25 -0.55 8.24 8.75 3k1xC1 VAL 101 HA 0.06 0.02 0.52 -0.75 4.13 3.98 3k1xC1 VAL 101 HB -0.02 -0.02 0.07 -0.04 2.12 2.11 3k1xC1 VAL 101 HG13 -0.28 -0.01 -0.16 -0.04 0.97 0.48 3k1xC1 VAL 101 HG23 -0.43 0.02 -0.07 -0.04 0.95 0.43 3k1xC1 GLY 102 H 0.11 0.21 0.16 -0.55 8.43 8.36 3k1xC1 GLY 102 HA2 0.23 0.43 0.41 -0.51 4.01 4.57 3k1xC1 GLY 102 HA3 0.10 -0.06 0.15 -0.51 4.01 3.69 3k1xC1 LEU 103 H 0.03 0.44 0.18 -0.55 8.37 8.47 3k1xC1 LEU 103 HA 0.01 0.17 0.78 -0.75 4.35 4.57 3k1xC1 LEU 103 HB2 -0.02 -0.06 0.00 -0.04 1.64 1.52 3k1xC1 LEU 103 HB3 -0.07 0.03 -0.19 -0.04 1.64 1.37 3k1xC1 LEU 103 HG 0.29 -0.02 -0.26 -0.04 1.64 1.61 3k1xC1 LEU 103 HD13 0.08 0.00 -0.24 -0.04 0.93 0.73 3k1xC1 LEU 103 HD23 0.00 0.06 -0.35 -0.04 0.89 0.56 3k1xC1 LYS 104 H -0.05 0.91 0.08 -0.55 8.42 8.80 3k1xC1 LYS 104 HA -0.03 0.10 0.53 -0.75 4.32 4.17 3k1xC1 LYS 104 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.83 3k1xC1 LYS 104 HB3 -0.03 -0.11 0.11 -0.04 1.79 1.73 3k1xC1 LYS 104 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.30 3k1xC1 LYS 104 HG3 -0.03 0.22 -0.21 -0.04 1.46 1.41 3k1xC1 LYS 104 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 3k1xC1 LYS 104 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.63 3k1xC1 LYS 104 HE2 -0.03 0.06 -0.05 -0.04 2.99 2.93 3k1xC1 LYS 104 HE3 -0.02 -0.10 0.00 -0.04 2.99 2.83 3k1xC1 LYS 105 H -0.01 0.19 0.12 -0.55 8.42 8.16 3k1xC1 LYS 105 HA 0.04 0.09 0.10 -0.75 4.32 3.79 3k1xC1 LYS 105 HB2 -0.00 -0.06 0.14 -0.04 1.87 1.90 3k1xC1 LYS 105 HB3 0.01 0.05 -0.04 -0.04 1.79 1.77 3k1xC1 LYS 105 HG2 -0.01 0.12 0.07 -0.04 1.46 1.60 3k1xC1 LYS 105 HG3 -0.02 -0.04 -0.07 -0.04 1.46 1.29 3k1xC1 LYS 105 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.61 3k1xC1 LYS 105 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 3k1xC1 LYS 105 HE2 -0.03 0.16 0.09 -0.04 2.99 3.17 3k1xC1 LYS 105 HE3 -0.03 -0.08 0.06 -0.04 2.99 2.90 3k1xC1 ASN 106 H -0.01 -0.03 -0.42 -0.55 8.53 7.52 3k1xC1 ASN 106 HA 0.07 0.28 0.75 -0.75 4.76 5.11 3k1xC1 ASN 106 HB2 0.00 0.05 0.14 -0.04 2.88 3.04 3k1xC1 ASN 106 HB3 0.00 0.00 0.03 -0.04 2.79 2.78 3k1xC1 ASN 106 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 3k1xC1 ASN 106 HD22 -0.01 0.04 0.01 -0.04 7.74 7.73 3k1xC1 GLY 107 H -0.19 0.61 -0.44 -0.55 8.43 7.86 3k1xC1 GLY 107 HA2 -0.91 0.01 0.17 -0.51 4.01 2.77 3k1xC1 GLY 107 HA3 -0.73 0.18 0.49 -0.51 4.01 3.44 3k1xC1 SER 108 H -0.12 -0.02 -0.34 -0.55 8.46 7.44 3k1xC1 SER 108 HA -0.07 0.12 0.72 -0.75 4.49 4.51 3k1xC1 SER 108 HB2 -0.05 -0.12 0.04 -0.04 3.95 3.79 3k1xC1 SER 108 HB3 -0.04 0.13 0.03 -0.04 3.93 4.01 3k1xC1 CYS 109 H -0.03 0.21 0.29 -0.55 8.50 8.41 3k1xC1 CYS 109 HA -0.00 0.11 0.52 -0.75 4.58 4.46 3k1xC1 CYS 109 HB2 -0.00 0.03 0.19 -0.04 2.97 3.15 3k1xC1 CYS 109 HB3 -0.01 0.16 0.13 -0.04 2.97 3.20 3k1xC1 LYS 110 H 0.01 0.69 0.32 -0.55 8.42 8.90 3k1xC1 LYS 110 HA -0.02 0.09 0.82 -0.75 4.32 4.45 3k1xC1 LYS 110 HB2 0.02 0.00 -0.06 -0.04 1.87 1.79 3k1xC1 LYS 110 HB3 -0.01 0.09 -0.12 -0.04 1.79 1.71 3k1xC1 LYS 110 HG2 -0.00 -0.05 -0.39 -0.04 1.46 0.98 3k1xC1 LYS 110 HG3 0.02 -0.10 -0.35 -0.04 1.46 0.99 3k1xC1 LYS 110 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 3k1xC1 LYS 110 HD3 -0.01 -0.10 -0.15 -0.04 1.68 1.38 3k1xC1 LYS 110 HE2 0.01 -0.14 -0.12 -0.04 2.99 2.70 3k1xC1 LYS 110 HE3 0.02 0.06 -0.35 -0.04 2.99 2.68 3k1xC1 ARG 111 H -0.06 0.09 0.12 -0.55 8.46 8.05 3k1xC1 ARG 111 HA -0.15 0.27 0.78 -0.75 4.34 4.49 3k1xC1 ARG 111 HB2 -0.14 -0.07 0.09 -0.04 1.90 1.73 3k1xC1 ARG 111 HB3 -0.25 0.08 0.04 -0.04 1.80 1.64 3k1xC1 ARG 111 HG2 -0.09 0.01 -0.07 -0.04 1.67 1.47 3k1xC1 ARG 111 HG3 -0.07 -0.03 0.03 -0.04 1.67 1.55 3k1xC1 ARG 111 HD2 -0.11 0.04 -0.03 -0.04 3.22 3.07 3k1xC1 ARG 111 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08 3k1xC1 GLY 112 H -0.39 0.56 0.35 -0.55 8.43 8.41 3k1xC1 GLY 112 HA2 -0.11 0.07 0.45 -0.51 4.01 3.90 3k1xC1 GLY 112 HA3 -0.82 -0.02 0.35 -0.51 4.01 3.02 3k1xC1 PRO 113 HA 0.24 0.24 0.58 -0.51 4.44 4.99 3k1xC1 PRO 113 HB2 0.06 0.01 0.02 -0.04 2.28 2.33 3k1xC1 PRO 113 HB3 0.25 0.02 0.08 -0.04 2.02 2.33 3k1xC1 PRO 113 HG2 -0.19 -0.02 -0.04 -0.04 2.03 1.74 3k1xC1 PRO 113 HG3 -0.27 0.09 0.04 -0.04 2.03 1.84 3k1xC1 PRO 113 HD2 -0.58 -0.08 -0.09 -0.04 3.68 2.89 3k1xC1 PRO 113 HD3 -1.65 0.09 0.06 -0.04 3.65 2.10 3k1xC1 ARG 114 H -0.10 0.25 -0.39 -0.55 8.46 7.67 3k1xC1 ARG 114 HA 0.04 0.15 0.86 -0.75 4.34 4.64 3k1xC1 ARG 114 HB2 -0.03 0.07 0.08 -0.04 1.90 1.97 3k1xC1 ARG 114 HB3 0.00 -0.07 0.11 -0.04 1.80 1.80 3k1xC1 ARG 114 HG2 -0.04 -0.03 -0.11 -0.04 1.67 1.46 3k1xC1 ARG 114 HG3 -0.04 -0.08 0.03 -0.04 1.67 1.55 3k1xC1 ARG 114 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 3k1xC1 ARG 114 HD3 0.01 0.08 0.07 -0.04 3.22 3.34 3k1xC1 THR 115 H 0.06 0.31 -0.14 -0.55 8.28 7.97 3k1xC1 THR 115 HA 0.09 0.02 0.87 -0.75 4.39 4.62 3k1xC1 THR 115 HB 0.20 -0.09 -0.02 -0.04 4.32 4.38 3k1xC1 THR 115 HG23 0.09 0.11 -0.19 -0.04 1.22 1.19 3k1xC1 HIS 116 H 0.09 0.13 0.13 -0.55 8.41 8.21 3k1xC1 HIS 116 HA 0.26 0.18 0.34 -0.75 4.63 4.67 3k1xC1 HIS 116 HB2 0.13 0.13 -0.16 -0.04 3.26 3.32 3k1xC1 HIS 116 HB3 0.09 -0.03 -0.04 -0.04 3.20 3.18 3k1xC1 HIS 116 HD2 0.22 0.17 0.12 -0.04 6.97 7.43 3k1xC1 HIS 116 HE1 0.22 -0.04 0.03 -0.04 7.75 7.91 3k1xC1 TYR 117 H -0.65 0.18 0.10 -0.55 8.29 7.37 3k1xC1 TYR 117 HA -0.29 -0.00 0.50 -0.75 4.56 4.02 3k1xC1 TYR 117 HB2 -0.05 0.02 0.11 -0.04 3.06 3.10 3k1xC1 TYR 117 HB3 0.00 0.02 -0.04 -0.04 2.98 2.92 3k1xC1 TYR 117 HD2 -0.19 0.00 0.04 -0.04 7.15 6.97 3k1xC1 TYR 117 HE2 0.09 0.02 -0.02 -0.04 6.85 6.91 3k1xC1 GLY 118 H -0.04 0.15 0.11 -0.55 8.43 8.10 3k1xC1 GLY 118 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 3k1xC1 GLY 118 HA3 0.07 0.25 0.89 -0.51 4.01 4.71 3k1xC1 GLN 119 H -0.07 0.48 -0.13 -0.55 8.47 8.21 3k1xC1 GLN 119 HA -0.04 0.06 0.35 -0.75 4.36 3.98 3k1xC1 GLN 119 HB2 -0.09 -0.01 0.11 -0.04 2.15 2.12 3k1xC1 GLN 119 HB3 -0.05 -0.16 0.10 -0.04 2.02 1.88 3k1xC1 GLN 119 HG2 0.01 -0.00 0.02 -0.04 2.40 2.39 3k1xC1 GLN 119 HG3 0.03 0.20 0.01 -0.04 2.39 2.59 3k1xC1 GLN 119 HE21 0.07 0.57 0.09 -0.04 6.97 7.66 3k1xC1 GLN 119 HE22 0.07 -0.02 -0.02 -0.04 7.69 7.67 3k1xC1 LYS 120 H -0.07 0.18 0.23 -0.55 8.42 8.21 3k1xC1 LYS 120 HA -0.13 0.13 0.53 -0.75 4.32 4.09 3k1xC1 LYS 120 HB2 -0.08 0.08 0.17 -0.04 1.87 1.99 3k1xC1 LYS 120 HB3 -0.08 -0.02 0.10 -0.04 1.79 1.75 3k1xC1 LYS 120 HG2 -0.11 -0.04 -0.25 -0.04 1.46 1.01 3k1xC1 LYS 120 HG3 -0.15 -0.02 0.00 -0.04 1.46 1.25 3k1xC1 LYS 120 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.55 3k1xC1 LYS 120 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 3k1xC1 LYS 120 HE2 -0.07 0.13 -0.05 -0.04 2.99 2.97 3k1xC1 LYS 120 HE3 -0.10 -0.07 -0.26 -0.04 2.99 2.52 3k1xC1 ALA 121 H -0.08 0.07 -0.06 -0.55 8.40 7.78 3k1xC1 ALA 121 HA -0.12 0.15 0.52 -0.75 4.34 4.13 3k1xC1 ALA 121 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 3k1xC1 ILE 122 H -0.14 0.24 -0.57 -0.55 8.25 7.22 3k1xC1 ILE 122 HA 0.09 0.34 0.68 -0.75 4.18 4.54 3k1xC1 ILE 122 HB -0.30 -0.03 0.12 -0.04 1.89 1.64 3k1xC1 ILE 122 HG12 -0.29 0.14 0.05 -0.04 1.49 1.34 3k1xC1 ILE 122 HG13 -0.28 0.03 -0.13 -0.04 1.21 0.79 3k1xC1 ILE 122 HG23 -0.18 -0.01 -0.18 -0.04 0.93 0.52 3k1xC1 ILE 122 HD13 -1.09 -0.07 -0.13 -0.04 0.88 -0.45 3k1xC1 LEU 123 H -0.25 0.36 -0.26 -0.55 8.37 7.68 3k1xC1 LEU 123 HA 0.09 0.36 0.76 -0.75 4.35 4.80 3k1xC1 LEU 123 HB2 -0.14 -0.00 0.17 -0.04 1.64 1.62 3k1xC1 LEU 123 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 3k1xC1 LEU 123 HG -0.12 -0.02 -0.23 -0.04 1.64 1.23 3k1xC1 LEU 123 HD13 -0.16 -0.03 -0.08 -0.04 0.93 0.62 3k1xC1 LEU 123 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 3k1xC1 PHE 124 H 0.36 0.63 0.35 -0.55 8.34 9.13 3k1xC1 PHE 124 HA 0.13 0.32 0.87 -0.75 4.62 5.20 3k1xC1 PHE 124 HB2 0.32 0.02 -0.03 -0.04 3.15 3.43 3k1xC1 PHE 124 HB3 0.12 -0.07 -0.29 -0.04 3.06 2.78 3k1xC1 PHE 124 HD2 0.11 0.08 -0.46 -0.04 7.28 6.97 3k1xC1 PHE 124 HE2 0.02 0.10 -0.26 -0.04 7.38 7.19 3k1xC1 PHE 124 HZ -0.02 -0.10 -0.31 -0.04 7.32 6.86 3k1xC1 LEU 125 H 0.00 0.69 0.30 -0.55 8.37 8.82 3k1xC1 LEU 125 HA -0.28 0.17 0.87 -0.75 4.35 4.35 3k1xC1 LEU 125 HB2 -1.33 -0.05 0.04 -0.04 1.64 0.27 3k1xC1 LEU 125 HB3 -0.17 -0.08 0.18 -0.04 1.64 1.52 3k1xC1 LEU 125 HG -0.13 0.20 -0.26 -0.04 1.64 1.41 3k1xC1 LEU 125 HD13 -0.33 0.01 -0.05 -0.04 0.93 0.53 3k1xC1 LEU 125 HD23 -0.19 -0.03 -0.06 -0.04 0.89 0.57 3k1xC1 PRO 126 HA 0.09 0.21 0.63 -0.51 4.44 4.86 3k1xC1 PRO 126 HB2 0.07 0.03 -0.00 -0.04 2.28 2.34 3k1xC1 PRO 126 HB3 0.12 -0.01 0.06 -0.04 2.02 2.15 3k1xC1 PRO 126 HG2 0.05 0.05 0.14 -0.04 2.03 2.22 3k1xC1 PRO 126 HG3 0.09 0.00 0.08 -0.04 2.03 2.16 3k1xC1 PRO 126 HD2 -0.03 0.19 0.38 -0.04 3.68 4.17 3k1xC1 PRO 126 HD3 0.09 0.20 0.37 -0.04 3.65 4.26 3k1xC1 LEU 127 H 0.07 0.36 0.24 -0.55 8.37 8.50 3k1xC1 LEU 127 HA 0.03 0.23 0.93 -0.75 4.35 4.78 3k1xC1 LEU 127 HB2 0.13 -0.02 0.11 -0.04 1.64 1.82 3k1xC1 LEU 127 HB3 0.06 -0.04 0.03 -0.04 1.64 1.66 3k1xC1 LEU 127 HG 0.06 -0.04 -0.06 -0.04 1.64 1.55 3k1xC1 LEU 127 HD13 -0.02 0.05 -0.09 -0.04 0.93 0.83 3k1xC1 LEU 127 HD23 0.12 0.04 -0.13 -0.04 0.89 0.88 3k1xC1 PRO 128 HA 0.01 0.22 0.53 -0.51 4.44 4.69 3k1xC1 PRO 128 HB2 0.01 -0.04 0.06 -0.04 2.28 2.28 3k1xC1 PRO 128 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 3k1xC1 PRO 128 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 3k1xC1 PRO 128 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 3k1xC1 PRO 128 HD2 0.02 0.07 0.18 -0.04 3.68 3.90 3k1xC1 PRO 128 HD3 0.03 0.24 0.07 -0.04 3.65 3.95 3k1xC1 VAL 129 H -0.00 0.42 0.24 -0.55 8.24 8.35 3k1xC1 VAL 129 HA -0.02 0.02 0.53 -0.75 4.13 3.91 3k1xC1 VAL 129 HB -0.04 -0.03 0.03 -0.04 2.12 2.03 3k1xC1 VAL 129 HG13 -0.03 0.03 -0.17 -0.04 0.97 0.77 3k1xC1 VAL 129 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.73 3k1xC1 SER 130 H -0.02 0.12 0.07 -0.55 8.46 8.10 3k1xC1 SER 130 HA -0.01 0.02 0.18 -0.75 4.49 3.92 3k1xC1 SER 130 HB2 -0.01 0.27 0.06 -0.04 3.95 4.23 3k1xC1 SER 130 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95