============================================================================= 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 49.433 38.653 67.593 -99.200 -91.000 HIS 13 0.900 49.784 45.011 62.162 -99.200 -91.000 PHE 14 1.000 52.055 42.494 70.090 -99.200 -91.000 HIS 33 0.900 53.511 55.660 72.864 -99.200 -91.000 TYR 47 0.840 35.945 53.121 81.210 -99.200 -91.000 TYR 56 0.840 40.545 55.485 80.799 -99.200 -91.000 TYR 66 0.840 37.733 59.125 70.535 -99.200 -91.000 PHE 77 1.000 35.774 50.014 73.112 -99.200 -91.000 HIS 85 0.900 42.966 29.829 75.315 -99.200 -91.000 TYR 86 0.840 43.928 35.144 68.976 -99.200 -91.000 TYR 89 0.840 38.602 43.517 74.068 -99.200 -91.000 HIS 94 0.900 28.128 54.246 68.225 -99.200 -91.000 TRP 99 1.040 29.406 49.952 64.360 -99.200 -91.000 TRP6 99 1.020 29.380 52.302 64.218 -99.200 -91.000 PHE 100 1.000 32.301 42.492 66.624 -99.200 -91.000 HIS 116 0.900 29.629 39.468 59.939 -99.200 -91.000 TYR 117 0.840 31.612 35.960 66.499 -99.200 -91.000 PHE 124 1.000 42.233 43.641 68.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k1xA1 LYS 1 HA 0.04 0.02 0.24 -0.75 4.32 3.87 3k1xA1 LYS 1 HB2 0.04 -0.11 0.14 -0.04 1.87 1.90 3k1xA1 LYS 1 HB3 0.04 -0.01 0.15 -0.04 1.79 1.93 3k1xA1 LYS 1 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 3k1xA1 LYS 1 HG3 0.02 -0.01 -0.17 -0.04 1.46 1.27 3k1xA1 LYS 1 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3k1xA1 LYS 1 HD3 0.04 0.00 0.03 -0.04 1.68 1.70 3k1xA1 LYS 1 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 3k1xA1 LYS 1 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3k1xA1 LYS 2 H 0.03 0.07 0.14 -0.55 8.42 8.11 3k1xA1 LYS 2 HA 0.01 -0.01 0.34 -0.75 4.32 3.91 3k1xA1 LYS 2 HB2 0.02 1.10 1.14 -0.04 1.87 4.09 3k1xA1 LYS 2 HB3 0.01 -0.08 -0.10 -0.04 1.79 1.58 3k1xA1 LYS 2 HG2 0.00 -0.00 0.16 -0.04 1.46 1.58 3k1xA1 LYS 2 HG3 0.01 -0.07 0.11 -0.04 1.46 1.46 3k1xA1 LYS 2 HD2 0.01 -0.06 0.06 -0.04 1.69 1.65 3k1xA1 LYS 2 HD3 0.01 0.04 0.07 -0.04 1.68 1.75 3k1xA1 LYS 2 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.96 3k1xA1 LYS 2 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 3k1xA1 PRO 3 HA -0.00 0.32 0.66 -0.51 4.44 4.91 3k1xA1 PRO 3 HB2 -0.02 -0.03 0.05 -0.04 2.28 2.24 3k1xA1 PRO 3 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.05 3k1xA1 PRO 3 HG2 -0.01 0.02 0.17 -0.04 2.03 2.18 3k1xA1 PRO 3 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 3k1xA1 PRO 3 HD2 0.00 0.15 0.23 -0.04 3.68 4.01 3k1xA1 PRO 3 HD3 -0.00 0.09 0.19 -0.04 3.65 3.89 3k1xA1 LYS 4 H 0.01 0.57 0.46 -0.55 8.42 8.90 3k1xA1 LYS 4 HA 0.02 0.26 0.95 -0.75 4.32 4.79 3k1xA1 LYS 4 HB2 0.03 -0.10 -0.05 -0.04 1.87 1.71 3k1xA1 LYS 4 HB3 0.05 0.03 -0.01 -0.04 1.79 1.82 3k1xA1 LYS 4 HG2 0.03 0.20 -0.22 -0.04 1.46 1.43 3k1xA1 LYS 4 HG3 0.05 -0.06 -0.10 -0.04 1.46 1.31 3k1xA1 LYS 4 HD2 0.05 -0.06 -0.29 -0.04 1.69 1.34 3k1xA1 LYS 4 HD3 0.03 0.03 -0.40 -0.04 1.68 1.29 3k1xA1 LYS 4 HE2 0.03 0.05 -0.29 -0.04 2.99 2.74 3k1xA1 LYS 4 HE3 0.04 -0.02 -0.15 -0.04 2.99 2.82 3k1xA1 LEU 5 H 0.04 0.60 0.32 -0.55 8.37 8.78 3k1xA1 LEU 5 HA 0.09 0.29 0.70 -0.75 4.35 4.67 3k1xA1 LEU 5 HB2 0.19 -0.01 0.05 -0.04 1.64 1.82 3k1xA1 LEU 5 HB3 0.26 -0.03 0.01 -0.04 1.64 1.84 3k1xA1 LEU 5 HG -0.06 0.07 -0.02 -0.04 1.64 1.58 3k1xA1 LEU 5 HD13 -0.46 -0.01 -0.03 -0.04 0.93 0.39 3k1xA1 LEU 5 HD23 -0.10 0.03 -0.09 -0.04 0.89 0.69 3k1xA1 LEU 6 H 0.21 0.26 0.08 -0.55 8.37 8.36 3k1xA1 LEU 6 HA 0.22 0.26 0.70 -0.75 4.35 4.78 3k1xA1 LEU 6 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 3k1xA1 LEU 6 HB3 0.11 -0.00 -0.09 -0.04 1.64 1.62 3k1xA1 LEU 6 HG -0.01 -0.01 -0.30 -0.04 1.64 1.28 3k1xA1 LEU 6 HD13 -0.44 -0.00 -0.16 -0.04 0.93 0.29 3k1xA1 LEU 6 HD23 0.14 0.03 -0.20 -0.04 0.89 0.82 3k1xA1 TYR 7 H 0.31 0.76 0.10 -0.55 8.29 8.91 3k1xA1 TYR 7 HA -0.22 0.17 0.82 -0.75 4.56 4.58 3k1xA1 TYR 7 HB2 -0.01 0.00 -0.05 -0.04 3.06 2.96 3k1xA1 TYR 7 HB3 -0.04 0.02 0.13 -0.04 2.98 3.05 3k1xA1 TYR 7 HD2 -0.70 -0.05 -0.25 -0.04 7.15 6.10 3k1xA1 TYR 7 HE2 -0.10 0.05 -0.14 -0.04 6.85 6.62 3k1xA1 CYS 8 H -0.48 0.75 0.26 -0.55 8.50 8.49 3k1xA1 CYS 8 HA -0.75 0.30 0.53 -0.75 4.58 3.91 3k1xA1 CYS 8 HB2 -0.33 0.06 0.03 -0.04 2.97 2.70 3k1xA1 CYS 8 HB3 -0.29 -0.19 0.19 -0.04 2.97 2.64 3k1xA1 SER 9 H -0.26 0.69 0.35 -0.55 8.46 8.69 3k1xA1 SER 9 HA -0.12 0.07 0.50 -0.75 4.49 4.19 3k1xA1 SER 9 HB2 -0.29 0.01 0.10 -0.04 3.95 3.72 3k1xA1 SER 9 HB3 -0.27 0.16 0.16 -0.04 3.93 3.94 3k1xA1 ASN 10 H -0.28 0.08 -0.41 -0.55 8.53 7.37 3k1xA1 ASN 10 HA -0.14 0.01 0.12 -0.75 4.76 4.00 3k1xA1 ASN 10 HB2 -0.17 0.04 -0.21 -0.04 2.88 2.50 3k1xA1 ASN 10 HB3 -0.11 0.08 -0.13 -0.04 2.79 2.59 3k1xA1 ASN 10 HD21 -0.06 -0.09 0.00 -0.04 7.03 6.84 3k1xA1 ASN 10 HD22 -0.07 0.39 0.02 -0.04 7.74 8.03 3k1xA1 GLY 11 H -0.06 0.05 -0.09 -0.55 8.43 7.78 3k1xA1 GLY 11 HA2 -0.05 0.25 0.97 -0.51 4.01 4.67 3k1xA1 GLY 11 HA3 0.08 0.14 0.33 -0.51 4.01 4.05 3k1xA1 GLY 12 H -0.32 0.19 -0.27 -0.55 8.43 7.48 3k1xA1 GLY 12 HA2 -0.82 0.14 0.20 -0.51 4.01 3.02 3k1xA1 GLY 12 HA3 -0.21 0.06 0.47 -0.51 4.01 3.82 3k1xA1 HIS 13 H -0.36 0.09 0.03 -0.55 8.41 7.62 3k1xA1 HIS 13 HA -0.13 0.19 0.37 -0.75 4.63 4.31 3k1xA1 HIS 13 HB2 -0.14 -0.07 -0.06 -0.04 3.26 2.95 3k1xA1 HIS 13 HB3 -0.03 -0.03 -0.21 -0.04 3.20 2.88 3k1xA1 HIS 13 HD2 0.01 -0.12 -0.52 -0.04 6.97 6.30 3k1xA1 HIS 13 HE1 -0.05 0.37 -0.13 -0.04 7.75 7.90 3k1xA1 PHE 14 H 0.16 0.53 0.27 -0.55 8.34 8.75 3k1xA1 PHE 14 HA 0.16 0.26 0.89 -0.75 4.62 5.18 3k1xA1 PHE 14 HB2 0.10 -0.04 0.07 -0.04 3.15 3.24 3k1xA1 PHE 14 HB3 0.09 0.05 0.02 -0.04 3.06 3.18 3k1xA1 PHE 14 HD2 0.13 0.01 -0.13 -0.04 7.28 7.26 3k1xA1 PHE 14 HE2 0.12 0.05 -0.07 -0.04 7.38 7.43 3k1xA1 PHE 14 HZ 0.04 0.00 -0.07 -0.04 7.32 7.26 3k1xA1 LEU 15 H 0.23 0.48 0.30 -0.55 8.37 8.84 3k1xA1 LEU 15 HA 0.12 0.08 0.34 -0.75 4.35 4.14 3k1xA1 LEU 15 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 3k1xA1 LEU 15 HB3 -0.02 -0.06 0.14 -0.04 1.64 1.67 3k1xA1 LEU 15 HG -0.09 0.02 -0.30 -0.04 1.64 1.23 3k1xA1 LEU 15 HD13 -0.08 0.02 -0.10 -0.04 0.93 0.73 3k1xA1 LEU 15 HD23 -0.44 -0.01 -0.14 -0.04 0.89 0.25 3k1xA1 ARG 16 H 0.05 0.76 0.33 -0.55 8.46 9.04 3k1xA1 ARG 16 HA 0.07 0.30 0.73 -0.75 4.34 4.69 3k1xA1 ARG 16 HB2 0.10 0.02 -0.28 -0.04 1.90 1.70 3k1xA1 ARG 16 HB3 0.05 -0.15 -0.17 -0.04 1.80 1.49 3k1xA1 ARG 16 HG2 0.07 -0.02 -0.53 -0.04 1.67 1.14 3k1xA1 ARG 16 HG3 0.14 -0.02 -0.44 -0.04 1.67 1.31 3k1xA1 ARG 16 HD2 0.14 -0.07 -0.19 -0.04 3.22 3.06 3k1xA1 ARG 16 HD3 0.12 -0.01 -0.23 -0.04 3.22 3.05 3k1xA1 ILE 17 H 0.05 0.59 0.08 -0.55 8.25 8.42 3k1xA1 ILE 17 HA -0.01 0.17 0.87 -0.75 4.18 4.45 3k1xA1 ILE 17 HB -0.01 -0.05 0.10 -0.04 1.89 1.90 3k1xA1 ILE 17 HG12 -0.05 0.02 -0.24 -0.04 1.49 1.18 3k1xA1 ILE 17 HG13 -0.03 0.01 -0.31 -0.04 1.21 0.84 3k1xA1 ILE 17 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.68 3k1xA1 ILE 17 HD13 -0.06 -0.01 -0.21 -0.04 0.88 0.56 3k1xA1 LEU 18 H -0.02 0.62 0.09 -0.55 8.37 8.50 3k1xA1 LEU 18 HA -0.24 0.10 0.62 -0.75 4.35 4.07 3k1xA1 LEU 18 HB2 -0.05 -0.04 0.09 -0.04 1.64 1.60 3k1xA1 LEU 18 HB3 -0.12 -0.05 0.09 -0.04 1.64 1.53 3k1xA1 LEU 18 HG -0.02 0.03 -0.13 -0.04 1.64 1.48 3k1xA1 LEU 18 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 3k1xA1 LEU 18 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 3k1xA1 PRO 19 HA -0.06 0.15 0.47 -0.51 4.44 4.49 3k1xA1 PRO 19 HB2 -0.07 0.03 0.00 -0.04 2.28 2.20 3k1xA1 PRO 19 HB3 -0.05 0.08 0.09 -0.04 2.02 2.10 3k1xA1 PRO 19 HG2 -0.16 0.05 0.07 -0.04 2.03 1.94 3k1xA1 PRO 19 HG3 -0.23 0.07 0.06 -0.04 2.03 1.88 3k1xA1 PRO 19 HD2 -0.27 0.07 0.18 -0.04 3.68 3.61 3k1xA1 PRO 19 HD3 -0.84 0.13 0.20 -0.04 3.65 3.10 3k1xA1 ASP 20 H -0.06 0.06 -0.26 -0.55 8.40 7.60 3k1xA1 ASP 20 HA -0.00 0.18 0.59 -0.75 4.63 4.65 3k1xA1 ASP 20 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 3k1xA1 ASP 20 HB3 -0.02 0.01 0.06 -0.04 2.70 2.71 3k1xA1 GLY 21 H -0.00 0.46 -0.57 -0.55 8.43 7.77 3k1xA1 GLY 21 HA2 0.06 0.03 0.30 -0.51 4.01 3.88 3k1xA1 GLY 21 HA3 0.09 0.20 0.61 -0.51 4.01 4.39 3k1xA1 THR 22 H 0.00 -0.05 -0.26 -0.55 8.28 7.42 3k1xA1 THR 22 HA 0.04 0.16 0.52 -0.75 4.39 4.35 3k1xA1 THR 22 HB -0.01 -0.14 0.03 -0.04 4.32 4.17 3k1xA1 THR 22 HG23 -0.00 0.00 -0.23 -0.04 1.22 0.95 3k1xA1 VAL 23 H 0.03 0.27 0.17 -0.55 8.24 8.15 3k1xA1 VAL 23 HA -0.00 0.32 0.99 -0.75 4.13 4.68 3k1xA1 VAL 23 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 3k1xA1 VAL 23 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.77 3k1xA1 VAL 23 HG23 -0.02 0.01 -0.37 -0.04 0.95 0.53 3k1xA1 ASP 24 H 0.01 0.45 0.22 -0.55 8.40 8.53 3k1xA1 ASP 24 HA -0.02 0.07 0.51 -0.75 4.63 4.43 3k1xA1 ASP 24 HB2 -0.04 0.16 0.25 -0.04 2.71 3.03 3k1xA1 ASP 24 HB3 -0.02 -0.04 -0.06 -0.04 2.70 2.55 3k1xA1 GLY 25 H -0.07 0.48 0.30 -0.55 8.43 8.59 3k1xA1 GLY 25 HA2 0.10 0.37 0.83 -0.51 4.01 4.80 3k1xA1 GLY 25 HA3 0.02 -0.05 0.20 -0.51 4.01 3.67 3k1xA1 THR 26 H 0.22 0.59 0.24 -0.55 8.28 8.79 3k1xA1 THR 26 HA 0.25 0.16 0.82 -0.75 4.39 4.87 3k1xA1 THR 26 HB 0.12 0.08 -0.16 -0.04 4.32 4.31 3k1xA1 THR 26 HG23 0.16 0.03 -0.13 -0.04 1.22 1.23 3k1xA1 ARG 27 H 0.15 0.16 0.15 -0.55 8.46 8.36 3k1xA1 ARG 27 HA 0.19 0.23 0.80 -0.75 4.34 4.81 3k1xA1 ARG 27 HB2 0.05 -0.06 0.11 -0.04 1.90 1.96 3k1xA1 ARG 27 HB3 0.04 0.04 0.14 -0.04 1.80 1.99 3k1xA1 ARG 27 HG2 -0.32 0.16 -0.18 -0.04 1.67 1.29 3k1xA1 ARG 27 HG3 -0.11 -0.08 -0.05 -0.04 1.67 1.40 3k1xA1 ARG 27 HD2 -0.08 -0.08 0.02 -0.04 3.22 3.04 3k1xA1 ARG 27 HD3 -0.10 0.02 0.06 -0.04 3.22 3.15 3k1xA1 ASP 28 H 0.13 0.02 -0.07 -0.55 8.40 7.93 3k1xA1 ASP 28 HA 0.06 0.09 0.27 -0.75 4.63 4.30 3k1xA1 ASP 28 HB2 0.06 0.03 0.10 -0.04 2.71 2.86 3k1xA1 ASP 28 HB3 0.06 -0.03 0.14 -0.04 2.70 2.83 3k1xA1 ARG 29 H 0.01 0.19 0.25 -0.55 8.46 8.35 3k1xA1 ARG 29 HA -0.27 0.14 0.07 -0.75 4.34 3.53 3k1xA1 ARG 29 HB2 -0.06 -0.05 0.11 -0.04 1.90 1.86 3k1xA1 ARG 29 HB3 -0.16 0.02 0.01 -0.04 1.80 1.64 3k1xA1 ARG 29 HG2 -0.30 0.02 0.03 -0.04 1.67 1.37 3k1xA1 ARG 29 HG3 0.05 0.18 0.12 -0.04 1.67 1.97 3k1xA1 ARG 29 HD2 0.00 -0.04 0.06 -0.04 3.22 3.20 3k1xA1 ARG 29 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.13 3k1xA1 SER 30 H -0.03 0.00 -0.21 -0.55 8.46 7.67 3k1xA1 SER 30 HA -0.06 0.14 0.54 -0.75 4.49 4.35 3k1xA1 SER 30 HB2 -0.02 -0.05 -0.05 -0.04 3.95 3.79 3k1xA1 SER 30 HB3 -0.03 0.01 0.07 -0.04 3.93 3.94 3k1xA1 ASP 31 H -0.04 0.40 -0.46 -0.55 8.40 7.75 3k1xA1 ASP 31 HA -0.03 0.03 0.38 -0.75 4.63 4.26 3k1xA1 ASP 31 HB2 0.04 0.06 0.06 -0.04 2.71 2.82 3k1xA1 ASP 31 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 3k1xA1 GLN 32 H -0.20 0.12 0.19 -0.55 8.47 8.04 3k1xA1 GLN 32 HA -0.19 0.16 0.25 -0.75 4.36 3.83 3k1xA1 GLN 32 HB2 -1.20 -0.02 0.08 -0.04 2.15 0.97 3k1xA1 GLN 32 HB3 -0.33 0.05 0.12 -0.04 2.02 1.82 3k1xA1 GLN 32 HG2 -0.17 -0.10 0.19 -0.04 2.40 2.28 3k1xA1 GLN 32 HG3 -0.15 0.02 0.08 -0.04 2.39 2.29 3k1xA1 GLN 32 HE21 -0.06 0.01 0.04 -0.04 6.97 6.93 3k1xA1 GLN 32 HE22 -0.05 -0.08 0.07 -0.04 7.69 7.59 3k1xA1 HIS 33 H -0.17 0.01 -0.26 -0.55 8.41 7.44 3k1xA1 HIS 33 HA -0.02 0.16 0.29 -0.75 4.63 4.31 3k1xA1 HIS 33 HB2 0.01 -0.05 -0.09 -0.04 3.26 3.09 3k1xA1 HIS 33 HB3 -0.00 0.35 0.05 -0.04 3.20 3.55 3k1xA1 HIS 33 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 3k1xA1 HIS 33 HE1 -0.01 0.06 -0.02 -0.04 7.75 7.74 3k1xA1 ILE 34 H -0.02 0.21 -0.43 -0.55 8.25 7.46 3k1xA1 ILE 34 HA 0.06 0.31 0.86 -0.75 4.18 4.66 3k1xA1 ILE 34 HB 0.11 -0.03 0.03 -0.04 1.89 1.96 3k1xA1 ILE 34 HG12 -0.04 0.10 -0.07 -0.04 1.49 1.44 3k1xA1 ILE 34 HG13 -0.07 0.05 -0.18 -0.04 1.21 0.97 3k1xA1 ILE 34 HG23 0.12 -0.03 -0.28 -0.04 0.93 0.71 3k1xA1 ILE 34 HD13 -0.25 0.06 -0.05 -0.04 0.88 0.60 3k1xA1 GLN 35 H -0.04 0.15 -0.11 -0.55 8.47 7.93 3k1xA1 GLN 35 HA -0.02 0.23 0.78 -0.75 4.36 4.59 3k1xA1 GLN 35 HB2 -0.06 0.10 0.16 -0.04 2.15 2.31 3k1xA1 GLN 35 HB3 -0.04 -0.08 0.02 -0.04 2.02 1.88 3k1xA1 GLN 35 HG2 -0.04 -0.01 -0.05 -0.04 2.40 2.26 3k1xA1 GLN 35 HG3 -0.05 0.08 -0.05 -0.04 2.39 2.33 3k1xA1 GLN 35 HE21 -0.07 -0.02 -0.03 -0.04 6.97 6.81 3k1xA1 GLN 35 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 3k1xA1 LEU 36 H -0.01 0.84 0.46 -0.55 8.37 9.11 3k1xA1 LEU 36 HA -0.03 0.26 1.21 -0.75 4.35 5.03 3k1xA1 LEU 36 HB2 -0.02 -0.02 -0.05 -0.04 1.64 1.51 3k1xA1 LEU 36 HB3 -0.04 -0.09 -0.06 -0.04 1.64 1.40 3k1xA1 LEU 36 HG -0.01 0.22 -0.33 -0.04 1.64 1.49 3k1xA1 LEU 36 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 3k1xA1 LEU 36 HD23 -0.04 -0.00 -0.34 -0.04 0.89 0.47 3k1xA1 GLN 37 H -0.02 0.53 0.33 -0.55 8.47 8.76 3k1xA1 GLN 37 HA 0.01 0.24 0.98 -0.75 4.36 4.83 3k1xA1 GLN 37 HB2 -0.02 -0.01 -0.15 -0.04 2.15 1.94 3k1xA1 GLN 37 HB3 -0.02 -0.06 0.09 -0.04 2.02 2.00 3k1xA1 GLN 37 HG2 0.02 -0.02 -0.13 -0.04 2.40 2.22 3k1xA1 GLN 37 HG3 0.04 0.07 -0.35 -0.04 2.39 2.12 3k1xA1 GLN 37 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 3k1xA1 GLN 37 HE22 0.04 0.10 -0.05 -0.04 7.69 7.74 3k1xA1 LEU 38 H 0.04 0.28 0.18 -0.55 8.37 8.33 3k1xA1 LEU 38 HA 0.09 0.40 1.29 -0.75 4.35 5.38 3k1xA1 LEU 38 HB2 0.07 0.02 0.12 -0.04 1.64 1.80 3k1xA1 LEU 38 HB3 0.10 0.01 -0.01 -0.04 1.64 1.69 3k1xA1 LEU 38 HG 0.02 0.10 0.01 -0.04 1.64 1.73 3k1xA1 LEU 38 HD13 -0.01 -0.04 -0.31 -0.04 0.93 0.52 3k1xA1 LEU 38 HD23 0.08 -0.00 -0.11 -0.04 0.89 0.82 3k1xA1 SER 39 H 0.16 0.46 0.33 -0.55 8.46 8.87 3k1xA1 SER 39 HA 0.10 0.17 0.90 -0.75 4.49 4.90 3k1xA1 SER 39 HB2 0.26 -0.10 0.11 -0.04 3.95 4.18 3k1xA1 SER 39 HB3 0.16 0.06 -0.10 -0.04 3.93 4.00 3k1xA1 ALA 40 H 0.07 0.19 0.13 -0.55 8.40 8.24 3k1xA1 ALA 40 HA 0.05 0.22 0.75 -0.75 4.34 4.60 3k1xA1 ALA 40 HB3 0.04 0.06 0.13 -0.04 1.41 1.61 3k1xA1 GLU 41 H -0.01 0.14 0.06 -0.55 8.60 8.24 3k1xA1 GLU 41 HA 0.06 0.08 0.53 -0.75 4.29 4.20 3k1xA1 GLU 41 HB2 -0.09 0.03 0.01 -0.04 2.09 2.00 3k1xA1 GLU 41 HB3 -0.13 -0.14 0.05 -0.04 1.99 1.74 3k1xA1 GLU 41 HG2 -0.05 -0.08 -0.13 -0.04 2.34 2.04 3k1xA1 GLU 41 HG3 0.01 0.04 -0.11 -0.04 2.34 2.24 3k1xA1 SER 42 H -0.03 -0.01 -0.00 -0.55 8.46 7.87 3k1xA1 SER 42 HA -0.00 0.24 0.68 -0.75 4.49 4.65 3k1xA1 SER 42 HB2 -0.03 -0.13 0.05 -0.04 3.95 3.80 3k1xA1 SER 42 HB3 -0.01 -0.08 0.19 -0.04 3.93 3.98 3k1xA1 VAL 43 H -0.00 0.08 0.10 -0.55 8.24 7.87 3k1xA1 VAL 43 HA 0.01 0.15 0.53 -0.75 4.13 4.07 3k1xA1 VAL 43 HB -0.00 -0.12 0.19 -0.04 2.12 2.14 3k1xA1 VAL 43 HG13 0.00 0.02 -0.00 -0.04 0.97 0.96 3k1xA1 VAL 43 HG23 0.00 0.01 0.09 -0.04 0.95 1.01 3k1xA1 GLY 44 H -0.01 0.00 0.02 -0.55 8.43 7.90 3k1xA1 GLY 44 HA2 0.00 0.13 0.29 -0.51 4.01 3.92 3k1xA1 GLY 44 HA3 -0.01 -0.04 0.29 -0.51 4.01 3.74 3k1xA1 GLU 45 H -0.02 -0.10 -0.27 -0.55 8.60 7.67 3k1xA1 GLU 45 HA 0.01 0.31 0.75 -0.75 4.29 4.60 3k1xA1 GLU 45 HB2 -0.15 0.06 0.06 -0.04 2.09 2.02 3k1xA1 GLU 45 HB3 -0.08 -0.01 -0.06 -0.04 1.99 1.80 3k1xA1 GLU 45 HG2 -0.05 -0.21 0.04 -0.04 2.34 2.08 3k1xA1 GLU 45 HG3 -0.11 0.05 -0.01 -0.04 2.34 2.22 3k1xA1 VAL 46 H 0.04 0.67 0.49 -0.55 8.24 8.89 3k1xA1 VAL 46 HA 0.05 0.23 0.77 -0.75 4.13 4.42 3k1xA1 VAL 46 HB 0.14 0.04 0.04 -0.04 2.12 2.30 3k1xA1 VAL 46 HG13 0.14 0.01 -0.18 -0.04 0.97 0.90 3k1xA1 VAL 46 HG23 0.28 -0.01 -0.22 -0.04 0.95 0.96 3k1xA1 TYR 47 H 0.19 0.54 0.41 -0.55 8.29 8.87 3k1xA1 TYR 47 HA 0.16 0.33 0.88 -0.75 4.56 5.17 3k1xA1 TYR 47 HB2 0.12 -0.00 0.17 -0.04 3.06 3.30 3k1xA1 TYR 47 HB3 0.29 0.01 0.01 -0.04 2.98 3.24 3k1xA1 TYR 47 HD2 -0.04 0.11 0.01 -0.04 7.15 7.19 3k1xA1 TYR 47 HE2 -0.14 -0.02 -0.11 -0.04 6.85 6.54 3k1xA1 ILE 48 H 0.35 0.32 0.15 -0.55 8.25 8.52 3k1xA1 ILE 48 HA 0.06 0.23 0.80 -0.75 4.18 4.51 3k1xA1 ILE 48 HB -0.06 -0.04 0.13 -0.04 1.89 1.87 3k1xA1 ILE 48 HG12 -0.18 0.05 -0.17 -0.04 1.49 1.16 3k1xA1 ILE 48 HG13 -0.00 -0.05 -0.55 -0.04 1.21 0.56 3k1xA1 ILE 48 HG23 -0.17 -0.01 -0.19 -0.04 0.93 0.52 3k1xA1 ILE 48 HD13 -0.74 -0.00 -0.18 -0.04 0.88 -0.08 3k1xA1 LYS 49 H 0.02 0.47 0.23 -0.55 8.42 8.58 3k1xA1 LYS 49 HA -0.25 0.23 0.80 -0.75 4.32 4.35 3k1xA1 LYS 49 HB2 -0.23 -0.03 -0.10 -0.04 1.87 1.47 3k1xA1 LYS 49 HB3 -0.14 -0.06 -0.01 -0.04 1.79 1.53 3k1xA1 LYS 49 HG2 -0.40 0.08 -0.21 -0.04 1.46 0.89 3k1xA1 LYS 49 HG3 -1.34 0.08 -0.27 -0.04 1.46 -0.12 3k1xA1 LYS 49 HD2 -0.31 0.04 -0.01 -0.04 1.69 1.37 3k1xA1 LYS 49 HD3 -0.20 -0.05 -0.09 -0.04 1.68 1.30 3k1xA1 LYS 49 HE2 -0.11 -0.10 -0.27 -0.04 2.99 2.46 3k1xA1 LYS 49 HE3 -0.15 0.28 -0.03 -0.04 2.99 3.05 3k1xA1 SER 50 H -0.15 0.74 0.24 -0.55 8.46 8.75 3k1xA1 SER 50 HA -0.05 0.30 0.86 -0.75 4.49 4.85 3k1xA1 SER 50 HB2 -0.03 0.13 0.15 -0.04 3.95 4.16 3k1xA1 SER 50 HB3 -0.07 -0.19 0.20 -0.04 3.93 3.83 3k1xA1 THR 51 H -0.04 0.74 0.24 -0.55 8.28 8.67 3k1xA1 THR 51 HA -0.06 0.14 0.65 -0.75 4.39 4.37 3k1xA1 THR 51 HB -0.03 -0.01 0.07 -0.04 4.32 4.31 3k1xA1 THR 51 HG23 -0.03 0.01 -0.25 -0.04 1.22 0.91 3k1xA1 GLU 52 H -0.02 0.02 -0.17 -0.55 8.60 7.88 3k1xA1 GLU 52 HA -0.02 0.20 0.83 -0.75 4.29 4.54 3k1xA1 GLU 52 HB2 -0.07 0.19 0.06 -0.04 2.09 2.22 3k1xA1 GLU 52 HB3 0.08 -0.06 0.05 -0.04 1.99 2.02 3k1xA1 GLU 52 HG2 -0.12 -0.11 -0.09 -0.04 2.34 1.99 3k1xA1 GLU 52 HG3 0.08 0.00 -0.13 -0.04 2.34 2.25 3k1xA1 THR 53 H -0.01 -0.05 -0.05 -0.55 8.28 7.62 3k1xA1 THR 53 HA 0.00 0.30 0.76 -0.75 4.39 4.70 3k1xA1 THR 53 HB 0.00 0.06 0.05 -0.04 4.32 4.39 3k1xA1 THR 53 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.10 3k1xA1 GLY 54 H -0.08 0.18 -0.03 -0.55 8.43 7.96 3k1xA1 GLY 54 HA2 -0.19 0.15 0.30 -0.51 4.01 3.76 3k1xA1 GLY 54 HA3 -0.11 0.07 0.38 -0.51 4.01 3.83 3k1xA1 GLN 55 H -0.09 -0.14 -0.48 -0.55 8.47 7.22 3k1xA1 GLN 55 HA -0.07 0.30 0.61 -0.75 4.36 4.44 3k1xA1 GLN 55 HB2 -0.04 -0.10 -0.06 -0.04 2.15 1.90 3k1xA1 GLN 55 HB3 -0.01 -0.06 -0.23 -0.04 2.02 1.67 3k1xA1 GLN 55 HG2 0.01 0.02 -0.32 -0.04 2.40 2.07 3k1xA1 GLN 55 HG3 -0.02 0.05 -0.20 -0.04 2.39 2.18 3k1xA1 GLN 55 HE21 -0.00 0.37 0.10 -0.04 6.97 7.40 3k1xA1 GLN 55 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 3k1xA1 TYR 56 H 0.10 0.66 0.25 -0.55 8.29 8.75 3k1xA1 TYR 56 HA -0.00 0.19 0.89 -0.75 4.56 4.88 3k1xA1 TYR 56 HB2 -0.02 -0.06 0.05 -0.04 3.06 2.99 3k1xA1 TYR 56 HB3 0.07 0.11 0.04 -0.04 2.98 3.15 3k1xA1 TYR 56 HD2 -0.03 -0.00 -0.15 -0.04 7.15 6.93 3k1xA1 TYR 56 HE2 -0.12 -0.00 -0.03 -0.04 6.85 6.65 3k1xA1 LEU 57 H 0.10 0.63 0.34 -0.55 8.37 8.90 3k1xA1 LEU 57 HA -0.06 0.08 0.55 -0.75 4.35 4.17 3k1xA1 LEU 57 HB2 -0.10 -0.01 0.04 -0.04 1.64 1.52 3k1xA1 LEU 57 HB3 -0.04 -0.00 0.16 -0.04 1.64 1.71 3k1xA1 LEU 57 HG -0.21 0.03 -0.19 -0.04 1.64 1.23 3k1xA1 LEU 57 HD13 -0.16 -0.00 -0.08 -0.04 0.93 0.66 3k1xA1 LEU 57 HD23 -0.69 -0.01 -0.14 -0.04 0.89 -0.00 3k1xA1 ALA 58 H -0.17 0.54 0.43 -0.55 8.40 8.65 3k1xA1 ALA 58 HA 0.15 0.25 0.72 -0.75 4.34 4.70 3k1xA1 ALA 58 HB3 -0.74 -0.03 -0.22 -0.04 1.41 0.38 3k1xA1 MET 59 H 0.15 0.61 0.24 -0.55 8.47 8.92 3k1xA1 MET 59 HA 0.23 0.23 0.71 -0.75 4.52 4.94 3k1xA1 MET 59 HB2 0.39 0.00 -0.14 -0.04 2.15 2.37 3k1xA1 MET 59 HB3 0.26 -0.06 0.07 -0.04 2.03 2.25 3k1xA1 MET 59 HG2 0.18 0.16 -0.28 -0.04 2.63 2.65 3k1xA1 MET 59 HG3 0.13 0.04 -0.45 -0.04 2.56 2.24 3k1xA1 MET 59 HE3 0.26 0.03 -0.32 -0.04 2.10 2.03 3k1xA1 ASP 60 H 0.32 0.66 0.13 -0.55 8.40 8.96 3k1xA1 ASP 60 HA 0.28 0.15 0.54 -0.75 4.63 4.85 3k1xA1 ASP 60 HB2 0.03 -0.06 0.18 -0.04 2.71 2.83 3k1xA1 ASP 60 HB3 0.03 0.11 0.05 -0.04 2.70 2.85 3k1xA1 THR 61 H 0.14 0.16 0.17 -0.55 8.28 8.20 3k1xA1 THR 61 HA 0.28 0.18 0.33 -0.75 4.39 4.42 3k1xA1 THR 61 HB 0.21 0.06 0.10 -0.04 4.32 4.64 3k1xA1 THR 61 HG23 0.19 0.01 0.06 -0.04 1.22 1.44 3k1xA1 ASP 62 H 0.11 -0.00 -0.23 -0.55 8.40 7.72 3k1xA1 ASP 62 HA 0.16 0.26 0.77 -0.75 4.63 5.06 3k1xA1 ASP 62 HB2 0.01 -0.07 0.02 -0.04 2.71 2.62 3k1xA1 ASP 62 HB3 -0.00 0.06 0.17 -0.04 2.70 2.89 3k1xA1 GLY 63 H 0.11 0.42 -0.47 -0.55 8.43 7.94 3k1xA1 GLY 63 HA2 -0.34 0.13 0.25 -0.51 4.01 3.55 3k1xA1 GLY 63 HA3 -0.90 0.04 0.50 -0.51 4.01 3.14 3k1xA1 LEU 64 H -0.02 -0.04 -0.42 -0.55 8.37 7.35 3k1xA1 LEU 64 HA -0.02 0.11 0.63 -0.75 4.35 4.32 3k1xA1 LEU 64 HB2 -0.01 0.03 0.01 -0.04 1.64 1.63 3k1xA1 LEU 64 HB3 0.05 -0.12 0.03 -0.04 1.64 1.55 3k1xA1 LEU 64 HG 0.08 0.27 -0.25 -0.04 1.64 1.70 3k1xA1 LEU 64 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 3k1xA1 LEU 64 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.81 3k1xA1 LEU 65 H 0.04 0.12 0.20 -0.55 8.37 8.19 3k1xA1 LEU 65 HA 0.11 0.28 0.76 -0.75 4.35 4.75 3k1xA1 LEU 65 HB2 0.01 -0.05 0.15 -0.04 1.64 1.72 3k1xA1 LEU 65 HB3 -0.01 0.04 0.09 -0.04 1.64 1.72 3k1xA1 LEU 65 HG 0.03 0.02 0.08 -0.04 1.64 1.72 3k1xA1 LEU 65 HD13 -0.02 -0.04 0.04 -0.04 0.93 0.86 3k1xA1 LEU 65 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 3k1xA1 TYR 66 H -0.12 0.73 0.43 -0.55 8.29 8.78 3k1xA1 TYR 66 HA 0.02 0.26 0.70 -0.75 4.56 4.79 3k1xA1 TYR 66 HB2 0.03 0.08 0.16 -0.04 3.06 3.30 3k1xA1 TYR 66 HB3 0.03 -0.02 -0.19 -0.04 2.98 2.77 3k1xA1 TYR 66 HD2 0.06 0.19 -0.24 -0.04 7.15 7.12 3k1xA1 TYR 66 HE2 0.08 -0.05 -0.31 -0.04 6.85 6.53 3k1xA1 GLY 67 H 0.13 0.44 0.22 -0.55 8.43 8.67 3k1xA1 GLY 67 HA2 -0.06 0.23 0.74 -0.51 4.01 4.40 3k1xA1 GLY 67 HA3 0.02 -0.02 0.20 -0.51 4.01 3.69 3k1xA1 SER 68 H 0.01 0.79 0.19 -0.55 8.46 8.90 3k1xA1 SER 68 HA 0.22 0.12 0.88 -0.75 4.49 4.96 3k1xA1 SER 68 HB2 0.17 -0.02 -0.12 -0.04 3.95 3.94 3k1xA1 SER 68 HB3 0.06 0.13 0.01 -0.04 3.93 4.09 3k1xA1 GLN 69 H 0.11 0.16 0.13 -0.55 8.47 8.32 3k1xA1 GLN 69 HA 0.05 0.10 0.35 -0.75 4.36 4.10 3k1xA1 GLN 69 HB2 0.06 -0.05 0.09 -0.04 2.15 2.21 3k1xA1 GLN 69 HB3 0.04 0.04 0.02 -0.04 2.02 2.08 3k1xA1 GLN 69 HG2 0.06 -0.02 0.09 -0.04 2.40 2.50 3k1xA1 GLN 69 HG3 0.04 -0.00 0.04 -0.04 2.39 2.42 3k1xA1 GLN 69 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 3k1xA1 GLN 69 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 3k1xA1 THR 70 H 0.11 0.08 -0.20 -0.55 8.28 7.71 3k1xA1 THR 70 HA 0.11 0.31 0.93 -0.75 4.39 4.99 3k1xA1 THR 70 HB 0.02 0.05 -0.03 -0.04 4.32 4.32 3k1xA1 THR 70 HG23 0.04 -0.00 -0.24 -0.04 1.22 0.97 3k1xA1 PRO 71 HA -0.23 0.03 0.30 -0.51 4.44 4.04 3k1xA1 PRO 71 HB2 -0.75 0.03 0.16 -0.04 2.28 1.68 3k1xA1 PRO 71 HB3 -1.72 0.05 0.09 -0.04 2.02 0.40 3k1xA1 PRO 71 HG2 -0.23 0.00 0.11 -0.04 2.03 1.88 3k1xA1 PRO 71 HG3 -0.42 0.06 0.09 -0.04 2.03 1.72 3k1xA1 PRO 71 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 3k1xA1 PRO 71 HD3 0.08 0.25 0.19 -0.04 3.65 4.13 3k1xA1 ASN 72 H 0.03 0.22 0.30 -0.55 8.53 8.53 3k1xA1 ASN 72 HA 0.02 0.19 0.64 -0.75 4.76 4.85 3k1xA1 ASN 72 HB2 0.05 -0.23 0.26 -0.04 2.88 2.92 3k1xA1 ASN 72 HB3 0.05 0.10 0.12 -0.04 2.79 3.02 3k1xA1 ASN 72 HD21 0.26 0.02 -0.00 -0.04 7.03 7.27 3k1xA1 ASN 72 HD22 0.13 0.03 0.05 -0.04 7.74 7.91 3k1xA1 GLU 73 H 0.03 0.15 0.19 -0.55 8.60 8.42 3k1xA1 GLU 73 HA -0.01 0.21 0.57 -0.75 4.29 4.30 3k1xA1 GLU 73 HB2 -0.05 0.03 0.13 -0.04 2.09 2.16 3k1xA1 GLU 73 HB3 -0.01 0.05 0.12 -0.04 1.99 2.10 3k1xA1 GLU 73 HG2 0.01 -0.12 0.04 -0.04 2.34 2.23 3k1xA1 GLU 73 HG3 -0.05 -0.01 -0.13 -0.04 2.34 2.11 3k1xA1 GLU 74 H 0.05 0.03 -0.03 -0.55 8.60 8.10 3k1xA1 GLU 74 HA 0.02 0.09 0.59 -0.75 4.29 4.24 3k1xA1 GLU 74 HB2 0.18 -0.01 0.01 -0.04 2.09 2.23 3k1xA1 GLU 74 HB3 0.21 0.09 0.08 -0.04 1.99 2.34 3k1xA1 GLU 74 HG2 0.13 0.03 0.06 -0.04 2.34 2.52 3k1xA1 GLU 74 HG3 0.12 -0.08 0.08 -0.04 2.34 2.41 3k1xA1 CYS 75 H -0.01 0.17 -0.78 -0.55 8.50 7.33 3k1xA1 CYS 75 HA 0.10 0.26 0.56 -0.75 4.58 4.74 3k1xA1 CYS 75 HB2 0.30 0.19 -0.10 -0.04 2.97 3.32 3k1xA1 CYS 75 HB3 0.33 0.01 0.06 -0.04 2.97 3.33 3k1xA1 LEU 76 H -0.27 0.11 -0.08 -0.55 8.37 7.57 3k1xA1 LEU 76 HA -0.42 0.32 0.85 -0.75 4.35 4.34 3k1xA1 LEU 76 HB2 -0.25 0.04 0.22 -0.04 1.64 1.61 3k1xA1 LEU 76 HB3 -0.27 -0.04 0.01 -0.04 1.64 1.30 3k1xA1 LEU 76 HG -0.44 0.05 -0.03 -0.04 1.64 1.19 3k1xA1 LEU 76 HD13 -0.17 -0.02 0.01 -0.04 0.93 0.71 3k1xA1 LEU 76 HD23 -0.77 0.03 -0.05 -0.04 0.89 0.05 3k1xA1 PHE 77 H -0.02 0.56 0.40 -0.55 8.34 8.72 3k1xA1 PHE 77 HA 0.03 0.28 0.83 -0.75 4.62 5.01 3k1xA1 PHE 77 HB2 0.11 0.02 -0.13 -0.04 3.15 3.11 3k1xA1 PHE 77 HB3 0.21 -0.05 -0.24 -0.04 3.06 2.94 3k1xA1 PHE 77 HD2 0.06 0.04 -0.53 -0.04 7.28 6.81 3k1xA1 PHE 77 HE2 0.05 0.14 -0.31 -0.04 7.38 7.22 3k1xA1 PHE 77 HZ 0.00 -0.10 -0.39 -0.04 7.32 6.79 3k1xA1 LEU 78 H 0.15 0.56 0.23 -0.55 8.37 8.77 3k1xA1 LEU 78 HA 0.05 0.23 0.74 -0.75 4.35 4.63 3k1xA1 LEU 78 HB2 0.02 -0.08 0.15 -0.04 1.64 1.69 3k1xA1 LEU 78 HB3 0.00 0.05 -0.03 -0.04 1.64 1.62 3k1xA1 LEU 78 HG -0.02 0.07 -0.10 -0.04 1.64 1.55 3k1xA1 LEU 78 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.81 3k1xA1 LEU 78 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 3k1xA1 GLU 79 H 0.06 0.56 0.27 -0.55 8.60 8.94 3k1xA1 GLU 79 HA -0.31 0.24 0.85 -0.75 4.29 4.31 3k1xA1 GLU 79 HB2 0.17 -0.05 0.02 -0.04 2.09 2.19 3k1xA1 GLU 79 HB3 0.04 0.05 0.15 -0.04 1.99 2.18 3k1xA1 GLU 79 HG2 -0.09 -0.03 -0.30 -0.04 2.34 1.88 3k1xA1 GLU 79 HG3 -0.34 0.00 -0.06 -0.04 2.34 1.90 3k1xA1 ARG 80 H -0.15 0.57 0.28 -0.55 8.46 8.61 3k1xA1 ARG 80 HA -0.01 0.11 0.87 -0.75 4.34 4.55 3k1xA1 ARG 80 HB2 0.05 -0.05 0.03 -0.04 1.90 1.89 3k1xA1 ARG 80 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 3k1xA1 ARG 80 HG2 0.00 0.01 -0.39 -0.04 1.67 1.25 3k1xA1 ARG 80 HG3 0.01 0.14 -0.06 -0.04 1.67 1.72 3k1xA1 ARG 80 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 3k1xA1 ARG 80 HD3 0.09 -0.04 -0.10 -0.04 3.22 3.12 3k1xA1 LEU 81 H 0.00 0.16 0.14 -0.55 8.37 8.12 3k1xA1 LEU 81 HA 0.02 0.12 0.67 -0.75 4.35 4.40 3k1xA1 LEU 81 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 3k1xA1 LEU 81 HB3 0.01 -0.05 0.13 -0.04 1.64 1.69 3k1xA1 LEU 81 HG 0.02 0.01 -0.01 -0.04 1.64 1.62 3k1xA1 LEU 81 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3k1xA1 LEU 81 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 3k1xA1 GLU 82 H 0.06 0.54 0.17 -0.55 8.60 8.83 3k1xA1 GLU 82 HA 0.06 0.26 1.05 -0.75 4.29 4.90 3k1xA1 GLU 82 HB2 0.11 0.23 -0.09 -0.04 2.09 2.29 3k1xA1 GLU 82 HB3 0.08 -0.31 0.10 -0.04 1.99 1.81 3k1xA1 GLU 82 HG2 0.21 -0.06 -0.01 -0.04 2.34 2.44 3k1xA1 GLU 82 HG3 0.15 0.11 -0.01 -0.04 2.34 2.55 3k1xA1 GLU 83 H 0.06 0.16 0.11 -0.55 8.60 8.38 3k1xA1 GLU 83 HA 0.01 0.08 0.21 -0.75 4.29 3.83 3k1xA1 GLU 83 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 3k1xA1 GLU 83 HB3 0.01 -0.02 0.14 -0.04 1.99 2.07 3k1xA1 GLU 83 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.28 3k1xA1 GLU 83 HG3 0.01 0.04 -0.10 -0.04 2.34 2.24 3k1xA1 ASN 84 H 0.08 0.01 -0.36 -0.55 8.53 7.71 3k1xA1 ASN 84 HA 0.08 0.27 0.82 -0.75 4.76 5.17 3k1xA1 ASN 84 HB2 0.08 -0.05 0.04 -0.04 2.88 2.91 3k1xA1 ASN 84 HB3 0.21 0.05 0.16 -0.04 2.79 3.17 3k1xA1 ASN 84 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.94 3k1xA1 ASN 84 HD22 0.10 0.06 -0.01 -0.04 7.74 7.84 3k1xA1 HIS 85 H -0.10 0.53 -0.03 -0.55 8.41 8.27 3k1xA1 HIS 85 HA 0.05 0.03 0.35 -0.75 4.63 4.30 3k1xA1 HIS 85 HB2 0.06 0.42 0.42 -0.04 3.26 4.13 3k1xA1 HIS 85 HB3 -0.01 -0.02 0.18 -0.04 3.20 3.31 3k1xA1 HIS 85 HD2 0.06 0.01 -0.21 -0.04 6.97 6.79 3k1xA1 HIS 85 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 3k1xA1 TYR 86 H 0.37 -0.16 -0.88 -0.55 8.29 7.08 3k1xA1 TYR 86 HA 0.12 0.21 0.43 -0.75 4.56 4.56 3k1xA1 TYR 86 HB2 0.03 -0.17 -0.08 -0.04 3.06 2.80 3k1xA1 TYR 86 HB3 0.04 0.04 -0.13 -0.04 2.98 2.89 3k1xA1 TYR 86 HD2 0.04 0.06 -0.34 -0.04 7.15 6.87 3k1xA1 TYR 86 HE2 0.10 0.03 -0.04 -0.04 6.85 6.90 3k1xA1 ASN 87 H 0.21 0.84 0.44 -0.55 8.53 9.47 3k1xA1 ASN 87 HA 0.04 0.15 1.02 -0.75 4.76 5.21 3k1xA1 ASN 87 HB2 0.13 -0.01 0.06 -0.04 2.88 3.03 3k1xA1 ASN 87 HB3 -0.36 0.08 0.08 -0.04 2.79 2.55 3k1xA1 ASN 87 HD21 0.12 0.01 -0.02 -0.04 7.03 7.09 3k1xA1 ASN 87 HD22 0.26 -0.04 -0.05 -0.04 7.74 7.87 3k1xA1 THR 88 H -0.06 0.62 0.39 -0.55 8.28 8.68 3k1xA1 THR 88 HA 0.25 0.36 0.77 -0.75 4.39 5.03 3k1xA1 THR 88 HB 0.44 -0.04 0.10 -0.04 4.32 4.78 3k1xA1 THR 88 HG23 0.13 0.01 -0.17 -0.04 1.22 1.15 3k1xA1 TYR 89 H 0.42 0.28 0.13 -0.55 8.29 8.57 3k1xA1 TYR 89 HA 0.17 0.38 0.89 -0.75 4.56 5.24 3k1xA1 TYR 89 HB2 -0.08 -0.04 0.03 -0.04 3.06 2.93 3k1xA1 TYR 89 HB3 -0.04 -0.00 -0.17 -0.04 2.98 2.72 3k1xA1 TYR 89 HD2 0.05 0.00 -0.27 -0.04 7.15 6.89 3k1xA1 TYR 89 HE2 0.07 0.02 -0.18 -0.04 6.85 6.72 3k1xA1 ILE 90 H 0.19 0.43 0.24 -0.55 8.25 8.57 3k1xA1 ILE 90 HA 0.07 0.27 0.90 -0.75 4.18 4.66 3k1xA1 ILE 90 HB -0.01 -0.07 0.14 -0.04 1.89 1.90 3k1xA1 ILE 90 HG12 -0.73 0.02 -0.20 -0.04 1.49 0.53 3k1xA1 ILE 90 HG13 -0.03 -0.01 -0.11 -0.04 1.21 1.03 3k1xA1 ILE 90 HG23 -0.13 0.11 -0.04 -0.04 0.93 0.83 3k1xA1 ILE 90 HD13 -0.24 -0.00 -0.04 -0.04 0.88 0.55 3k1xA1 SER 91 H 0.26 0.57 0.17 -0.55 8.46 8.91 3k1xA1 SER 91 HA -0.28 0.14 0.45 -0.75 4.49 4.05 3k1xA1 SER 91 HB2 0.32 0.08 0.00 -0.04 3.95 4.32 3k1xA1 SER 91 HB3 0.22 -0.02 -0.04 -0.04 3.93 4.05 3k1xA1 LYS 92 H -0.29 0.43 0.28 -0.55 8.42 8.29 3k1xA1 LYS 92 HA -0.10 0.13 0.74 -0.75 4.32 4.33 3k1xA1 LYS 92 HB2 -0.19 0.11 -0.05 -0.04 1.87 1.70 3k1xA1 LYS 92 HB3 -0.17 0.00 0.20 -0.04 1.79 1.78 3k1xA1 LYS 92 HG2 -0.10 -0.04 -0.00 -0.04 1.46 1.27 3k1xA1 LYS 92 HG3 -0.10 -0.00 -0.05 -0.04 1.46 1.26 3k1xA1 LYS 92 HD2 -0.14 0.01 -0.01 -0.04 1.69 1.51 3k1xA1 LYS 92 HD3 -0.11 0.00 -0.03 -0.04 1.68 1.50 3k1xA1 LYS 92 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 3k1xA1 LYS 92 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 3k1xA1 LYS 93 H -0.13 0.23 0.16 -0.55 8.42 8.13 3k1xA1 LYS 93 HA -0.20 0.05 0.31 -0.75 4.32 3.74 3k1xA1 LYS 93 HB2 -0.08 0.06 0.00 -0.04 1.87 1.81 3k1xA1 LYS 93 HB3 0.06 0.05 0.06 -0.04 1.79 1.92 3k1xA1 LYS 93 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.43 3k1xA1 LYS 93 HG3 -0.61 0.03 0.00 -0.04 1.46 0.84 3k1xA1 LYS 93 HD2 -0.17 0.02 0.07 -0.04 1.69 1.57 3k1xA1 LYS 93 HD3 -0.07 -0.08 -0.02 -0.04 1.68 1.47 3k1xA1 LYS 93 HE2 -0.21 0.03 0.05 -0.04 2.99 2.82 3k1xA1 LYS 93 HE3 -0.08 -0.00 0.02 -0.04 2.99 2.89 3k1xA1 HIS 94 H 0.01 -0.02 -1.16 -0.55 8.41 6.70 3k1xA1 HIS 94 HA -0.27 0.16 0.55 -0.75 4.63 4.32 3k1xA1 HIS 94 HB2 -0.22 -0.02 -0.00 -0.04 3.26 2.99 3k1xA1 HIS 94 HB3 -0.93 -0.02 0.12 -0.04 3.20 2.33 3k1xA1 HIS 94 HD2 0.04 -0.09 -0.32 -0.04 6.97 6.56 3k1xA1 HIS 94 HE1 0.01 -0.03 0.05 -0.04 7.75 7.73 3k1xA1 ALA 95 H -0.12 0.59 0.05 -0.55 8.40 8.38 3k1xA1 ALA 95 HA -0.09 0.10 0.29 -0.75 4.34 3.88 3k1xA1 ALA 95 HB3 -0.09 0.02 0.14 -0.04 1.41 1.44 3k1xA1 GLU 96 H -0.16 0.07 -0.44 -0.55 8.60 7.53 3k1xA1 GLU 96 HA -0.09 0.10 0.25 -0.75 4.29 3.79 3k1xA1 GLU 96 HB2 -0.09 0.04 0.05 -0.04 2.09 2.04 3k1xA1 GLU 96 HB3 -0.11 -0.01 0.04 -0.04 1.99 1.86 3k1xA1 GLU 96 HG2 -0.18 0.07 -0.19 -0.04 2.34 1.99 3k1xA1 GLU 96 HG3 -0.13 0.02 -0.06 -0.04 2.34 2.13 3k1xA1 LYS 97 H -0.26 0.17 -0.35 -0.55 8.42 7.43 3k1xA1 LYS 97 HA -0.09 0.18 0.75 -0.75 4.32 4.40 3k1xA1 LYS 97 HB2 -1.21 0.00 -0.09 -0.04 1.87 0.53 3k1xA1 LYS 97 HB3 -0.28 0.03 0.05 -0.04 1.79 1.55 3k1xA1 LYS 97 HG2 -0.29 0.00 -0.09 -0.04 1.46 1.04 3k1xA1 LYS 97 HG3 -0.49 -0.09 -0.01 -0.04 1.46 0.83 3k1xA1 LYS 97 HD2 -1.98 -0.01 -0.01 -0.04 1.69 -0.35 3k1xA1 LYS 97 HD3 -0.59 0.02 -0.02 -0.04 1.68 1.05 3k1xA1 LYS 97 HE2 -0.31 0.03 0.01 -0.04 2.99 2.68 3k1xA1 LYS 97 HE3 -0.20 -0.01 -0.01 -0.04 2.99 2.73 3k1xA1 ASN 98 H -0.12 0.25 -0.37 -0.55 8.53 7.75 3k1xA1 ASN 98 HA -0.22 0.02 0.25 -0.75 4.76 4.06 3k1xA1 ASN 98 HB2 0.14 0.23 0.03 -0.04 2.88 3.24 3k1xA1 ASN 98 HB3 0.06 -0.12 0.10 -0.04 2.79 2.79 3k1xA1 ASN 98 HD21 -0.00 -0.01 -0.09 -0.04 7.03 6.89 3k1xA1 ASN 98 HD22 0.06 0.01 -0.14 -0.04 7.74 7.63 3k1xA1 TRP 99 H 0.14 0.14 -0.14 -0.55 7.97 7.57 3k1xA1 TRP 99 HA 0.08 0.27 0.73 -0.75 4.62 4.95 3k1xA1 TRP 99 HB2 0.02 -0.06 0.07 -0.04 3.23 3.22 3k1xA1 TRP 99 HB3 0.04 -0.01 -0.04 -0.04 3.23 3.18 3k1xA1 TRP 99 HD1 0.05 0.22 -0.84 -0.04 7.22 6.61 3k1xA1 TRP 99 HE1 0.05 0.08 -0.14 -0.04 10.20 10.15 3k1xA1 TRP 99 HE3 -0.34 -0.02 -0.07 -0.04 7.59 7.12 3k1xA1 TRP 99 HZ2 0.02 0.02 -0.06 -0.04 7.44 7.38 3k1xA1 TRP 99 HZ3 -0.48 -0.07 -0.21 -0.04 7.13 6.33 3k1xA1 TRP 99 HH2 -0.04 0.13 -0.03 -0.04 7.19 7.20 3k1xA1 PHE 100 H 0.44 0.30 0.10 -0.55 8.34 8.62 3k1xA1 PHE 100 HA 0.24 0.21 0.98 -0.75 4.62 5.30 3k1xA1 PHE 100 HB2 0.14 -0.07 -0.10 -0.04 3.15 3.08 3k1xA1 PHE 100 HB3 0.19 0.15 0.02 -0.04 3.06 3.37 3k1xA1 PHE 100 HD2 0.17 0.04 -0.15 -0.04 7.28 7.30 3k1xA1 PHE 100 HE2 0.14 0.01 -0.10 -0.04 7.38 7.39 3k1xA1 PHE 100 HZ 0.15 -0.03 -0.06 -0.04 7.32 7.33 3k1xA1 VAL 101 H 0.32 0.57 0.25 -0.55 8.24 8.83 3k1xA1 VAL 101 HA 0.06 0.04 0.57 -0.75 4.13 4.05 3k1xA1 VAL 101 HB 0.02 0.01 0.13 -0.04 2.12 2.23 3k1xA1 VAL 101 HG13 -0.40 -0.00 -0.19 -0.04 0.97 0.33 3k1xA1 VAL 101 HG23 -0.48 -0.00 -0.13 -0.04 0.95 0.29 3k1xA1 GLY 102 H 0.11 0.27 0.15 -0.55 8.43 8.41 3k1xA1 GLY 102 HA2 0.33 0.34 0.45 -0.51 4.01 4.62 3k1xA1 GLY 102 HA3 0.12 -0.06 0.07 -0.51 4.01 3.64 3k1xA1 LEU 103 H 0.05 0.53 0.21 -0.55 8.37 8.61 3k1xA1 LEU 103 HA 0.01 0.11 0.97 -0.75 4.35 4.69 3k1xA1 LEU 103 HB2 -0.04 -0.09 -0.04 -0.04 1.64 1.43 3k1xA1 LEU 103 HB3 -0.09 0.03 -0.19 -0.04 1.64 1.35 3k1xA1 LEU 103 HG 0.28 -0.05 -0.31 -0.04 1.64 1.52 3k1xA1 LEU 103 HD13 0.08 -0.01 -0.24 -0.04 0.93 0.72 3k1xA1 LEU 103 HD23 0.02 0.04 -0.34 -0.04 0.89 0.56 3k1xA1 LYS 104 H -0.06 0.75 0.06 -0.55 8.42 8.62 3k1xA1 LYS 104 HA -0.05 0.08 0.47 -0.75 4.32 4.07 3k1xA1 LYS 104 HB2 -0.06 -0.05 0.03 -0.04 1.87 1.75 3k1xA1 LYS 104 HB3 -0.05 -0.07 0.11 -0.04 1.79 1.74 3k1xA1 LYS 104 HG2 -0.04 0.01 -0.06 -0.04 1.46 1.33 3k1xA1 LYS 104 HG3 -0.04 0.17 -0.29 -0.04 1.46 1.26 3k1xA1 LYS 104 HD2 -0.04 -0.08 -0.01 -0.04 1.69 1.52 3k1xA1 LYS 104 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 3k1xA1 LYS 104 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.94 3k1xA1 LYS 104 HE3 -0.04 0.07 -0.05 -0.04 2.99 2.93 3k1xA1 LYS 105 H -0.04 0.17 0.09 -0.55 8.42 8.09 3k1xA1 LYS 105 HA 0.01 0.09 0.48 -0.75 4.32 4.14 3k1xA1 LYS 105 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 3k1xA1 LYS 105 HB3 -0.00 0.07 0.03 -0.04 1.79 1.84 3k1xA1 LYS 105 HG2 -0.04 0.18 -0.21 -0.04 1.46 1.35 3k1xA1 LYS 105 HG3 -0.04 -0.10 0.00 -0.04 1.46 1.28 3k1xA1 LYS 105 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.61 3k1xA1 LYS 105 HD3 -0.03 0.09 0.03 -0.04 1.68 1.72 3k1xA1 LYS 105 HE2 -0.05 -0.08 0.03 -0.04 2.99 2.85 3k1xA1 LYS 105 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 3k1xA1 ASN 106 H -0.04 0.01 -0.31 -0.55 8.53 7.63 3k1xA1 ASN 106 HA 0.05 0.26 0.62 -0.75 4.76 4.93 3k1xA1 ASN 106 HB2 -0.01 0.05 0.13 -0.04 2.88 3.01 3k1xA1 ASN 106 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 3k1xA1 ASN 106 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 3k1xA1 ASN 106 HD22 -0.02 0.05 -0.00 -0.04 7.74 7.72 3k1xA1 GLY 107 H -0.27 0.44 -0.51 -0.55 8.43 7.54 3k1xA1 GLY 107 HA2 -1.04 0.01 0.14 -0.51 4.01 2.61 3k1xA1 GLY 107 HA3 -0.64 0.23 0.40 -0.51 4.01 3.49 3k1xA1 SER 108 H -0.13 -0.00 -0.46 -0.55 8.46 7.32 3k1xA1 SER 108 HA -0.07 0.10 0.66 -0.75 4.49 4.43 3k1xA1 SER 108 HB2 -0.06 -0.14 -0.00 -0.04 3.95 3.71 3k1xA1 SER 108 HB3 -0.04 0.17 -0.05 -0.04 3.93 3.96 3k1xA1 CYS 109 H -0.03 0.14 0.25 -0.55 8.50 8.32 3k1xA1 CYS 109 HA -0.01 0.12 0.50 -0.75 4.58 4.44 3k1xA1 CYS 109 HB2 -0.00 0.04 0.12 -0.04 2.97 3.08 3k1xA1 CYS 109 HB3 -0.01 0.15 0.12 -0.04 2.97 3.20 3k1xA1 LYS 110 H 0.00 0.81 0.29 -0.55 8.42 8.96 3k1xA1 LYS 110 HA -0.04 0.03 0.69 -0.75 4.32 4.25 3k1xA1 LYS 110 HB2 -0.02 -0.14 -0.38 -0.04 1.87 1.29 3k1xA1 LYS 110 HB3 0.00 0.03 -0.19 -0.04 1.79 1.59 3k1xA1 LYS 110 HG2 -0.03 0.10 -0.18 -0.04 1.46 1.30 3k1xA1 LYS 110 HG3 -0.03 -0.07 -0.09 -0.04 1.46 1.23 3k1xA1 LYS 110 HD2 -0.03 -0.07 -0.26 -0.04 1.69 1.29 3k1xA1 LYS 110 HD3 -0.01 0.00 -0.27 -0.04 1.68 1.36 3k1xA1 LYS 110 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 3k1xA1 LYS 110 HE3 -0.02 0.18 -0.09 -0.04 2.99 3.02 3k1xA1 ARG 111 H -0.07 0.07 0.07 -0.55 8.46 7.98 3k1xA1 ARG 111 HA -0.13 0.20 0.40 -0.75 4.34 4.06 3k1xA1 ARG 111 HB2 -0.13 -0.04 0.11 -0.04 1.90 1.79 3k1xA1 ARG 111 HB3 -0.23 0.10 0.02 -0.04 1.80 1.64 3k1xA1 ARG 111 HG2 -0.08 -0.06 -0.13 -0.04 1.67 1.36 3k1xA1 ARG 111 HG3 -0.06 -0.00 -0.01 -0.04 1.67 1.55 3k1xA1 ARG 111 HD2 -0.09 0.14 0.01 -0.04 3.22 3.23 3k1xA1 ARG 111 HD3 -0.05 -0.05 -0.02 -0.04 3.22 3.06 3k1xA1 GLY 112 H -0.43 0.38 0.32 -0.55 8.43 8.15 3k1xA1 GLY 112 HA2 -0.21 0.19 0.35 -0.51 4.01 3.82 3k1xA1 GLY 112 HA3 -0.89 -0.05 0.35 -0.51 4.01 2.91 3k1xA1 PRO 113 HA -0.07 0.19 0.52 -0.51 4.44 4.57 3k1xA1 PRO 113 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 3k1xA1 PRO 113 HB3 0.12 0.02 0.05 -0.04 2.02 2.17 3k1xA1 PRO 113 HG2 -0.23 0.02 -0.06 -0.04 2.03 1.72 3k1xA1 PRO 113 HG3 -0.30 0.04 -0.06 -0.04 2.03 1.67 3k1xA1 PRO 113 HD2 -0.58 -0.08 -0.44 -0.04 3.68 2.54 3k1xA1 PRO 113 HD3 -1.72 0.03 -0.04 -0.04 3.65 1.88 3k1xA1 ARG 114 H -0.15 0.54 -0.30 -0.55 8.46 7.99 3k1xA1 ARG 114 HA 0.01 0.11 0.52 -0.75 4.34 4.23 3k1xA1 ARG 114 HB2 -0.05 0.03 -0.02 -0.04 1.90 1.82 3k1xA1 ARG 114 HB3 -0.02 -0.07 0.12 -0.04 1.80 1.79 3k1xA1 ARG 114 HG2 -0.09 -0.03 -0.08 -0.04 1.67 1.43 3k1xA1 ARG 114 HG3 -0.06 -0.08 0.01 -0.04 1.67 1.50 3k1xA1 ARG 114 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 3k1xA1 ARG 114 HD3 -0.01 0.09 -0.08 -0.04 3.22 3.18 3k1xA1 THR 115 H 0.03 0.33 -0.37 -0.55 8.28 7.72 3k1xA1 THR 115 HA 0.05 0.01 0.56 -0.75 4.39 4.27 3k1xA1 THR 115 HB 0.18 -0.12 0.00 -0.04 4.32 4.34 3k1xA1 THR 115 HG23 0.07 0.04 -0.25 -0.04 1.22 1.04 3k1xA1 HIS 116 H -0.04 0.18 0.12 -0.55 8.41 8.14 3k1xA1 HIS 116 HA 0.24 0.12 0.53 -0.75 4.63 4.76 3k1xA1 HIS 116 HB2 0.07 0.21 -0.22 -0.04 3.26 3.29 3k1xA1 HIS 116 HB3 0.00 -0.10 -0.12 -0.04 3.20 2.94 3k1xA1 HIS 116 HD2 0.12 0.08 0.08 -0.04 6.97 7.21 3k1xA1 HIS 116 HE1 0.08 -0.05 -0.02 -0.04 7.75 7.72 3k1xA1 TYR 117 H -0.38 0.16 0.14 -0.55 8.29 7.66 3k1xA1 TYR 117 HA -0.41 0.03 0.31 -0.75 4.56 3.74 3k1xA1 TYR 117 HB2 0.02 0.04 0.11 -0.04 3.06 3.19 3k1xA1 TYR 117 HB3 -0.17 0.03 0.09 -0.04 2.98 2.89 3k1xA1 TYR 117 HD2 -0.02 0.02 -0.04 -0.04 7.15 7.07 3k1xA1 TYR 117 HE2 0.02 0.02 -0.03 -0.04 6.85 6.81 3k1xA1 GLY 118 H -1.05 0.11 0.13 -0.55 8.43 7.07 3k1xA1 GLY 118 HA2 -0.41 -0.02 0.36 -0.51 4.01 3.43 3k1xA1 GLY 118 HA3 -0.15 0.13 0.49 -0.51 4.01 3.97 3k1xA1 GLN 119 H -0.13 0.50 -0.42 -0.55 8.47 7.88 3k1xA1 GLN 119 HA -0.11 0.05 0.61 -0.75 4.36 4.16 3k1xA1 GLN 119 HB2 -0.16 0.07 0.10 -0.04 2.15 2.12 3k1xA1 GLN 119 HB3 -0.10 -0.25 0.06 -0.04 2.02 1.68 3k1xA1 GLN 119 HG2 -0.04 -0.03 0.06 -0.04 2.40 2.35 3k1xA1 GLN 119 HG3 0.01 0.18 0.02 -0.04 2.39 2.56 3k1xA1 GLN 119 HE21 0.03 0.53 0.09 -0.04 6.97 7.57 3k1xA1 GLN 119 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 3k1xA1 LYS 120 H -0.13 0.17 0.17 -0.55 8.42 8.08 3k1xA1 LYS 120 HA -0.21 0.17 0.61 -0.75 4.32 4.14 3k1xA1 LYS 120 HB2 -0.14 -0.02 0.02 -0.04 1.87 1.69 3k1xA1 LYS 120 HB3 -0.19 0.03 -0.15 -0.04 1.79 1.45 3k1xA1 LYS 120 HG2 -0.13 -0.02 0.07 -0.04 1.46 1.34 3k1xA1 LYS 120 HG3 -0.12 0.07 0.02 -0.04 1.46 1.39 3k1xA1 LYS 120 HD2 -0.19 0.04 -0.01 -0.04 1.69 1.49 3k1xA1 LYS 120 HD3 -0.22 -0.02 -0.03 -0.04 1.68 1.37 3k1xA1 LYS 120 HE2 -0.15 -0.02 -0.02 -0.04 2.99 2.76 3k1xA1 LYS 120 HE3 -0.15 0.11 -0.04 -0.04 2.99 2.87 3k1xA1 ALA 121 H -0.12 0.07 -0.14 -0.55 8.40 7.66 3k1xA1 ALA 121 HA -0.15 0.12 0.38 -0.75 4.34 3.94 3k1xA1 ALA 121 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 3k1xA1 ILE 122 H -0.17 0.19 -0.65 -0.55 8.25 7.07 3k1xA1 ILE 122 HA 0.18 0.34 0.31 -0.75 4.18 4.25 3k1xA1 ILE 122 HB -0.09 -0.04 0.09 -0.04 1.89 1.81 3k1xA1 ILE 122 HG12 -0.29 0.22 -0.09 -0.04 1.49 1.29 3k1xA1 ILE 122 HG13 -0.21 0.02 -0.33 -0.04 1.21 0.65 3k1xA1 ILE 122 HG23 -0.22 -0.02 -0.16 -0.04 0.93 0.49 3k1xA1 ILE 122 HD13 -0.93 -0.05 -0.15 -0.04 0.88 -0.30 3k1xA1 LEU 123 H -0.25 0.33 -0.21 -0.55 8.37 7.69 3k1xA1 LEU 123 HA 0.11 0.31 0.69 -0.75 4.35 4.71 3k1xA1 LEU 123 HB2 -0.21 0.06 0.20 -0.04 1.64 1.66 3k1xA1 LEU 123 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.50 3k1xA1 LEU 123 HG -0.20 0.08 -0.07 -0.04 1.64 1.41 3k1xA1 LEU 123 HD13 -0.29 -0.02 -0.04 -0.04 0.93 0.54 3k1xA1 LEU 123 HD23 -0.05 -0.00 -0.19 -0.04 0.89 0.60 3k1xA1 PHE 124 H 0.39 0.86 0.37 -0.55 8.34 9.41 3k1xA1 PHE 124 HA 0.18 0.33 0.78 -0.75 4.62 5.16 3k1xA1 PHE 124 HB2 0.34 0.01 -0.07 -0.04 3.15 3.39 3k1xA1 PHE 124 HB3 0.15 -0.06 -0.24 -0.04 3.06 2.87 3k1xA1 PHE 124 HD2 0.13 0.07 -0.41 -0.04 7.28 7.03 3k1xA1 PHE 124 HE2 0.02 0.13 -0.22 -0.04 7.38 7.27 3k1xA1 PHE 124 HZ -0.02 -0.11 -0.28 -0.04 7.32 6.87 3k1xA1 LEU 125 H 0.09 0.59 0.24 -0.55 8.37 8.75 3k1xA1 LEU 125 HA -0.18 0.26 0.99 -0.75 4.35 4.66 3k1xA1 LEU 125 HB2 -1.71 -0.05 -0.01 -0.04 1.64 -0.17 3k1xA1 LEU 125 HB3 -0.24 -0.05 0.12 -0.04 1.64 1.43 3k1xA1 LEU 125 HG -0.15 0.14 -0.34 -0.04 1.64 1.25 3k1xA1 LEU 125 HD13 -0.30 0.04 -0.07 -0.04 0.93 0.56 3k1xA1 LEU 125 HD23 -0.25 -0.03 -0.07 -0.04 0.89 0.50 3k1xA1 PRO 126 HA 0.11 0.19 0.65 -0.51 4.44 4.88 3k1xA1 PRO 126 HB2 0.07 0.03 0.06 -0.04 2.28 2.40 3k1xA1 PRO 126 HB3 0.10 0.00 0.02 -0.04 2.02 2.11 3k1xA1 PRO 126 HG2 0.11 0.03 0.07 -0.04 2.03 2.21 3k1xA1 PRO 126 HG3 0.19 -0.01 -0.01 -0.04 2.03 2.16 3k1xA1 PRO 126 HD2 0.02 0.15 0.29 -0.04 3.68 4.10 3k1xA1 PRO 126 HD3 0.04 0.20 0.44 -0.04 3.65 4.29 3k1xA1 LEU 127 H 0.08 0.59 0.35 -0.55 8.37 8.85 3k1xA1 LEU 127 HA 0.01 0.23 0.94 -0.75 4.35 4.78 3k1xA1 LEU 127 HB2 0.11 -0.08 0.14 -0.04 1.64 1.77 3k1xA1 LEU 127 HB3 0.02 0.08 -0.05 -0.04 1.64 1.65 3k1xA1 LEU 127 HG 0.03 -0.05 -0.05 -0.04 1.64 1.53 3k1xA1 LEU 127 HD13 -0.05 0.03 -0.03 -0.04 0.93 0.84 3k1xA1 LEU 127 HD23 0.13 0.02 -0.13 -0.04 0.89 0.86 3k1xA1 PRO 128 HA 0.01 0.13 0.62 -0.51 4.44 4.68 3k1xA1 PRO 128 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.30 3k1xA1 PRO 128 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 3k1xA1 PRO 128 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 3k1xA1 PRO 128 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 3k1xA1 PRO 128 HD2 -0.01 0.06 0.21 -0.04 3.68 3.91 3k1xA1 PRO 128 HD3 0.01 0.20 0.04 -0.04 3.65 3.85 3k1xA1 VAL 129 H -0.01 0.46 0.30 -0.55 8.24 8.43 3k1xA1 VAL 129 HA -0.04 0.15 0.70 -0.75 4.13 4.18 3k1xA1 VAL 129 HB -0.06 0.01 -0.07 -0.04 2.12 1.95 3k1xA1 VAL 129 HG13 -0.03 0.07 -0.17 -0.04 0.97 0.79 3k1xA1 VAL 129 HG23 -0.08 -0.01 0.06 -0.04 0.95 0.87 3k1xA1 SER 130 H -0.05 0.08 0.03 -0.55 8.46 7.97 3k1xA1 SER 130 HA -0.04 0.03 0.17 -0.75 4.49 3.89 3k1xA1 SER 130 HB2 -0.03 -0.03 -0.03 -0.04 3.95 3.82 3k1xA1 SER 130 HB3 -0.02 0.30 0.29 -0.04 3.93 4.45