============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 8 1.000 19.339 40.132 82.121 -99.200 -91.000 PHE 11 1.000 24.294 43.104 87.074 -99.200 -91.000 PHE 19 1.000 19.437 50.083 82.832 -99.200 -91.000 HIS 33 0.900 15.226 74.692 62.971 -99.200 -91.000 HIS 37 0.900 20.727 73.019 59.116 -99.200 -91.000 TYR 46 0.840 25.455 58.452 69.874 -99.200 -91.000 PHE 57 1.000 9.554 61.836 71.695 -99.200 -91.000 TYR 68 0.840 9.321 63.519 52.359 -99.200 -91.000 HIS 71 0.900 7.213 60.777 48.927 -99.200 -91.000 HIS 84 0.900 5.166 67.597 56.256 -99.200 -91.000 PHE 96 1.000 13.800 54.140 83.489 -99.200 -91.000 HIS 103 0.900 7.525 44.253 74.484 -99.200 -91.000 PHE 110 1.000 16.897 57.107 70.271 -99.200 -91.000 PHE 120 1.000 14.439 63.672 74.576 -99.200 -91.000 HIS 138 0.900 34.057 40.316 82.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6eA1 SER -2 HA 0.00 0.01 0.18 -0.75 4.49 3.92 3k6eA1 SER -2 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 3k6eA1 SER -2 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 3k6eA1 ASN -1 H 0.00 0.16 -0.05 -0.55 8.53 8.10 3k6eA1 ASN -1 HA 0.00 0.18 0.79 -0.75 4.76 4.97 3k6eA1 ASN -1 HB2 -0.00 0.01 0.19 -0.04 2.88 3.04 3k6eA1 ASN -1 HB3 -0.00 0.06 0.07 -0.04 2.79 2.87 3k6eA1 ASN -1 HD21 -0.02 0.01 0.00 -0.04 7.03 6.99 3k6eA1 ASN -1 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 3k6eA1 ALA 0 H 0.01 0.28 -0.21 -0.55 8.40 7.94 3k6eA1 ALA 0 HA 0.03 0.10 0.44 -0.75 4.34 4.16 3k6eA1 ALA 0 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 3k6eA1 ILE 2 HA 0.03 -0.04 0.31 -0.75 4.18 3.73 3k6eA1 ILE 2 HB -0.00 -0.00 0.09 -0.04 1.89 1.94 3k6eA1 ILE 2 HG12 -0.04 0.04 0.00 -0.04 1.49 1.45 3k6eA1 ILE 2 HG13 -0.05 0.01 -0.06 -0.04 1.21 1.06 3k6eA1 ILE 2 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.91 3k6eA1 ILE 2 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.86 3k6eA1 ALA 3 H 0.04 0.36 -0.94 -0.55 8.40 7.32 3k6eA1 ALA 3 HA 0.15 0.01 0.34 -0.75 4.34 4.09 3k6eA1 ALA 3 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 3k6eA1 LYS 4 H 0.07 0.41 0.23 -0.55 8.42 8.57 3k6eA1 LYS 4 HA 0.07 0.05 0.53 -0.75 4.32 4.21 3k6eA1 LYS 4 HB2 0.04 0.10 0.11 -0.04 1.87 2.08 3k6eA1 LYS 4 HB3 0.05 -0.02 0.04 -0.04 1.79 1.81 3k6eA1 LYS 4 HG2 0.04 -0.07 -0.04 -0.04 1.46 1.35 3k6eA1 LYS 4 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 3k6eA1 LYS 4 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 3k6eA1 LYS 4 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 3k6eA1 LYS 4 HE2 0.03 0.01 -0.06 -0.04 2.99 2.92 3k6eA1 LYS 4 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 3k6eA1 GLU 5 H 0.08 0.15 -0.07 -0.55 8.60 8.21 3k6eA1 GLU 5 HA 0.10 0.01 0.41 -0.75 4.29 4.05 3k6eA1 GLU 5 HB2 0.08 0.13 0.12 -0.04 2.09 2.38 3k6eA1 GLU 5 HB3 0.08 0.03 0.05 -0.04 1.99 2.10 3k6eA1 GLU 5 HG2 0.05 0.01 0.03 -0.04 2.34 2.39 3k6eA1 GLU 5 HG3 0.05 -0.10 0.04 -0.04 2.34 2.29 3k6eA1 PHE 6 H 0.25 0.47 -0.42 -0.55 8.34 8.09 3k6eA1 PHE 6 HA 0.11 0.06 0.37 -0.75 4.62 4.40 3k6eA1 PHE 6 HB2 0.04 0.10 0.04 -0.04 3.15 3.28 3k6eA1 PHE 6 HB3 0.06 0.06 0.11 -0.04 3.06 3.25 3k6eA1 PHE 6 HD2 0.07 0.01 -0.02 -0.04 7.28 7.30 3k6eA1 PHE 6 HE2 0.08 0.00 -0.05 -0.04 7.38 7.38 3k6eA1 PHE 6 HZ 0.07 0.01 -0.03 -0.04 7.32 7.33 3k6eA1 GLU 7 H 0.14 0.48 0.00 -0.55 8.60 8.68 3k6eA1 GLU 7 HA -0.12 -0.03 0.44 -0.75 4.29 3.83 3k6eA1 GLU 7 HB2 0.05 0.18 0.24 -0.04 2.09 2.52 3k6eA1 GLU 7 HB3 0.04 0.07 0.18 -0.04 1.99 2.23 3k6eA1 GLU 7 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.21 3k6eA1 GLU 7 HG3 -0.00 -0.06 0.05 -0.04 2.34 2.29 3k6eA1 THR 8 H 0.07 0.65 -0.10 -0.55 8.28 8.34 3k6eA1 THR 8 HA 0.01 -0.04 0.31 -0.75 4.39 3.91 3k6eA1 THR 8 HB 0.05 -0.01 -0.00 -0.04 4.32 4.31 3k6eA1 THR 8 HG23 0.03 -0.00 0.01 -0.04 1.22 1.22 3k6eA1 PHE 9 H 0.22 0.59 -0.15 -0.55 8.34 8.44 3k6eA1 PHE 9 HA 0.01 -0.02 0.32 -0.75 4.62 4.17 3k6eA1 PHE 9 HB2 0.07 0.01 0.14 -0.04 3.15 3.33 3k6eA1 PHE 9 HB3 0.09 0.10 0.16 -0.04 3.06 3.37 3k6eA1 PHE 9 HD2 0.07 -0.02 -0.11 -0.04 7.28 7.17 3k6eA1 PHE 9 HE2 0.08 0.03 -0.14 -0.04 7.38 7.32 3k6eA1 PHE 9 HZ 0.07 0.03 -0.24 -0.04 7.32 7.14 3k6eA1 LEU 10 H -0.00 0.62 -0.20 -0.55 8.37 8.25 3k6eA1 LEU 10 HA -0.08 0.01 0.35 -0.75 4.35 3.88 3k6eA1 LEU 10 HB2 -0.14 0.10 0.21 -0.04 1.64 1.77 3k6eA1 LEU 10 HB3 0.04 -0.11 -0.05 -0.04 1.64 1.48 3k6eA1 LEU 10 HG -0.48 0.11 -0.02 -0.04 1.64 1.21 3k6eA1 LEU 10 HD13 -0.73 -0.03 -0.11 -0.04 0.93 0.01 3k6eA1 LEU 10 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.89 3k6eA1 LEU 11 H -0.08 0.76 0.06 -0.55 8.37 8.57 3k6eA1 LEU 11 HA -0.11 -0.07 0.49 -0.75 4.35 3.90 3k6eA1 LEU 11 HB2 -0.06 0.21 0.19 -0.04 1.64 1.95 3k6eA1 LEU 11 HB3 -0.09 -0.01 -0.01 -0.04 1.64 1.49 3k6eA1 LEU 11 HG -0.06 -0.05 0.09 -0.04 1.64 1.58 3k6eA1 LEU 11 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 3k6eA1 LEU 11 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 3k6eA1 GLY 12 H -0.21 0.46 -0.51 -0.55 8.43 7.62 3k6eA1 GLY 12 HA2 -0.18 -0.04 0.40 -0.51 4.01 3.68 3k6eA1 GLY 12 HA3 -0.29 0.11 0.30 -0.51 4.01 3.62 3k6eA1 GLN 13 H -0.37 0.56 -0.26 -0.55 8.47 7.86 3k6eA1 GLN 13 HA -0.30 0.14 0.90 -0.75 4.36 4.35 3k6eA1 GLN 13 HB2 -0.26 0.07 0.06 -0.04 2.15 1.98 3k6eA1 GLN 13 HB3 -0.40 -0.05 -0.08 -0.04 2.02 1.45 3k6eA1 GLN 13 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.32 3k6eA1 GLN 13 HG3 -0.12 -0.03 0.04 -0.04 2.39 2.24 3k6eA1 GLN 13 HE21 -0.22 -0.00 -0.10 -0.04 6.97 6.61 3k6eA1 GLN 13 HE22 -0.11 -0.03 -0.04 -0.04 7.69 7.46 3k6eA1 GLU 14 H -0.45 0.34 -0.07 -0.55 8.60 7.88 3k6eA1 GLU 14 HA -0.87 -0.02 0.24 -0.75 4.29 2.89 3k6eA1 GLU 14 HB2 -0.21 0.07 0.24 -0.04 2.09 2.15 3k6eA1 GLU 14 HB3 -0.22 0.00 0.04 -0.04 1.99 1.77 3k6eA1 GLU 14 HG2 0.09 -0.01 -0.03 -0.04 2.34 2.35 3k6eA1 GLU 14 HG3 0.03 -0.11 -0.01 -0.04 2.34 2.20 3k6eA1 GLU 15 H -0.25 0.12 -0.37 -0.55 8.60 7.56 3k6eA1 GLU 15 HA -0.06 0.06 0.51 -0.75 4.29 4.04 3k6eA1 GLU 15 HB2 -0.12 0.02 0.09 -0.04 2.09 2.03 3k6eA1 GLU 15 HB3 -0.07 0.00 0.04 -0.04 1.99 1.93 3k6eA1 GLU 15 HG2 -0.13 -0.01 0.00 -0.04 2.34 2.16 3k6eA1 GLU 15 HG3 -0.13 0.04 0.01 -0.04 2.34 2.22 3k6eA1 THR 16 H -0.18 0.22 -0.01 -0.55 8.28 7.76 3k6eA1 THR 16 HA -0.00 0.10 0.43 -0.75 4.39 4.16 3k6eA1 THR 16 HB 0.00 -0.01 0.18 -0.04 4.32 4.45 3k6eA1 THR 16 HG23 -0.06 -0.02 0.05 -0.04 1.22 1.16 3k6eA1 PHE 17 H 0.05 0.32 -0.82 -0.55 8.34 7.34 3k6eA1 PHE 17 HA -0.01 0.06 0.71 -0.75 4.62 4.63 3k6eA1 PHE 17 HB2 0.09 0.22 0.01 -0.04 3.15 3.43 3k6eA1 PHE 17 HB3 -0.10 -0.13 -0.07 -0.04 3.06 2.72 3k6eA1 PHE 17 HD2 0.07 0.05 -0.19 -0.04 7.28 7.16 3k6eA1 PHE 17 HE2 0.00 -0.04 -0.14 -0.04 7.38 7.17 3k6eA1 PHE 17 HZ -0.05 -0.03 -0.07 -0.04 7.32 7.13 3k6eA1 LEU 18 H 0.15 0.33 0.06 -0.55 8.37 8.36 3k6eA1 LEU 18 HA -0.03 0.07 0.35 -0.75 4.35 4.00 3k6eA1 LEU 18 HB2 0.14 -0.02 0.05 -0.04 1.64 1.77 3k6eA1 LEU 18 HB3 0.07 0.05 0.14 -0.04 1.64 1.87 3k6eA1 LEU 18 HG -0.04 0.05 -0.44 -0.04 1.64 1.17 3k6eA1 LEU 18 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 3k6eA1 LEU 18 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 3k6eA1 THR 19 H -0.06 0.85 0.46 -0.55 8.28 8.99 3k6eA1 THR 19 HA -0.02 0.18 0.86 -0.75 4.39 4.66 3k6eA1 THR 19 HB -0.09 -0.12 0.24 -0.04 4.32 4.31 3k6eA1 THR 19 HG23 -0.05 0.03 0.01 -0.04 1.22 1.16 3k6eA1 PRO 20 HA -0.08 0.21 0.65 -0.51 4.44 4.71 3k6eA1 PRO 20 HB2 -0.01 -0.16 0.02 -0.04 2.28 2.09 3k6eA1 PRO 20 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 3k6eA1 PRO 20 HG2 -0.00 -0.00 0.10 -0.04 2.03 2.08 3k6eA1 PRO 20 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 3k6eA1 PRO 20 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 3k6eA1 PRO 20 HD3 -0.01 0.27 0.26 -0.04 3.65 4.12 3k6eA1 ALA 21 H -0.12 0.76 -0.08 -0.55 8.40 8.41 3k6eA1 ALA 21 HA 0.26 0.05 0.17 -0.75 4.34 4.06 3k6eA1 ALA 21 HB3 0.07 -0.05 -0.16 -0.04 1.41 1.24 3k6eA1 LYS 22 H 0.02 -0.00 -0.42 -0.55 8.42 7.47 3k6eA1 LYS 22 HA 0.04 0.02 0.14 -0.75 4.32 3.77 3k6eA1 LYS 22 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 3k6eA1 LYS 22 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 3k6eA1 LYS 22 HG2 0.00 -0.02 0.05 -0.04 1.46 1.46 3k6eA1 LYS 22 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 3k6eA1 LYS 22 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 3k6eA1 LYS 22 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 3k6eA1 LYS 22 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 3k6eA1 LYS 22 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 3k6eA1 ASN 23 H 0.02 0.15 -0.18 -0.55 8.53 7.98 3k6eA1 ASN 23 HA 0.03 0.11 0.98 -0.75 4.76 5.13 3k6eA1 ASN 23 HB2 0.02 -0.08 0.07 -0.04 2.88 2.85 3k6eA1 ASN 23 HB3 0.02 0.01 0.13 -0.04 2.79 2.91 3k6eA1 ASN 23 HD21 0.02 -0.02 0.00 -0.04 7.03 6.98 3k6eA1 ASN 23 HD22 0.02 -0.02 0.01 -0.04 7.74 7.70 3k6eA1 LEU 24 H 0.04 0.13 -0.06 -0.55 8.37 7.94 3k6eA1 LEU 24 HA 0.04 -0.09 0.44 -0.75 4.35 3.99 3k6eA1 LEU 24 HB2 0.02 0.33 0.03 -0.04 1.64 1.97 3k6eA1 LEU 24 HB3 0.08 0.16 -0.28 -0.04 1.64 1.55 3k6eA1 LEU 24 HG -0.02 0.08 -0.26 -0.04 1.64 1.40 3k6eA1 LEU 24 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 3k6eA1 LEU 24 HD23 0.17 -0.03 -0.24 -0.04 0.89 0.74 3k6eA1 ALA 25 H 0.05 0.10 0.13 -0.55 8.40 8.13 3k6eA1 ALA 25 HA 0.02 0.07 0.59 -0.75 4.34 4.27 3k6eA1 ALA 25 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 3k6eA1 VAL 26 H -0.00 0.12 0.21 -0.55 8.24 8.01 3k6eA1 VAL 26 HA -0.06 0.20 0.88 -0.75 4.13 4.40 3k6eA1 VAL 26 HB -0.19 0.10 0.09 -0.04 2.12 2.08 3k6eA1 VAL 26 HG13 -0.17 0.03 -0.21 -0.04 0.97 0.59 3k6eA1 VAL 26 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 3k6eA1 LEU 27 H -0.08 0.61 0.31 -0.55 8.37 8.66 3k6eA1 LEU 27 HA 0.02 0.15 0.88 -0.75 4.35 4.64 3k6eA1 LEU 27 HB2 -0.03 0.02 -0.03 -0.04 1.64 1.57 3k6eA1 LEU 27 HB3 0.02 -0.02 0.02 -0.04 1.64 1.61 3k6eA1 LEU 27 HG 0.01 0.01 -0.42 -0.04 1.64 1.19 3k6eA1 LEU 27 HD13 0.01 0.00 -0.13 -0.04 0.93 0.78 3k6eA1 LEU 27 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 3k6eA1 ILE 28 H 0.02 0.12 0.18 -0.55 8.25 8.03 3k6eA1 ILE 28 HA -0.11 0.63 0.97 -0.75 4.18 4.92 3k6eA1 ILE 28 HB -0.53 -0.16 0.12 -0.04 1.89 1.28 3k6eA1 ILE 28 HG12 0.07 -0.05 0.10 -0.04 1.49 1.58 3k6eA1 ILE 28 HG13 -0.10 -0.00 0.03 -0.04 1.21 1.10 3k6eA1 ILE 28 HG23 -0.21 0.02 0.07 -0.04 0.93 0.76 3k6eA1 ILE 28 HD13 -0.02 0.04 -0.14 -0.04 0.88 0.72 3k6eA1 ASP 29 H -0.13 0.31 0.07 -0.55 8.40 8.11 3k6eA1 ASP 29 HA -0.09 0.11 -0.03 -0.75 4.63 3.87 3k6eA1 ASP 29 HB2 -0.10 0.03 0.03 -0.04 2.71 2.63 3k6eA1 ASP 29 HB3 -0.13 0.03 -0.08 -0.04 2.70 2.47 3k6eA1 THR 30 H -0.18 0.02 -0.57 -0.55 8.28 7.01 3k6eA1 THR 30 HA -0.03 0.16 1.05 -0.75 4.39 4.81 3k6eA1 THR 30 HB -0.04 0.02 0.11 -0.04 4.32 4.37 3k6eA1 THR 30 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.99 3k6eA1 HIS 31 H -0.09 0.39 0.04 -0.55 8.41 8.21 3k6eA1 HIS 31 HA -0.03 0.08 0.74 -0.75 4.63 4.68 3k6eA1 HIS 31 HB2 0.02 0.05 0.16 -0.04 3.26 3.45 3k6eA1 HIS 31 HB3 0.02 0.02 0.06 -0.04 3.20 3.26 3k6eA1 HIS 31 HD2 0.01 -0.00 0.07 -0.04 6.97 7.00 3k6eA1 HIS 31 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 3k6eA1 ASN 32 H 0.07 0.07 0.14 -0.55 8.53 8.26 3k6eA1 ASN 32 HA 0.03 0.23 0.11 -0.75 4.76 4.38 3k6eA1 ASN 32 HB2 0.02 -0.05 -0.09 -0.04 2.88 2.72 3k6eA1 ASN 32 HB3 0.02 0.08 0.06 -0.04 2.79 2.92 3k6eA1 ASN 32 HD21 -0.04 -0.01 0.07 -0.04 7.03 7.00 3k6eA1 ASN 32 HD22 -0.05 0.04 0.12 -0.04 7.74 7.81 3k6eA1 ALA 33 H 0.01 0.49 0.20 -0.55 8.40 8.55 3k6eA1 ALA 33 HA 0.01 0.07 0.29 -0.75 4.34 3.96 3k6eA1 ALA 33 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.35 3k6eA1 ASP 34 H 0.04 0.13 -0.06 -0.55 8.40 7.96 3k6eA1 ASP 34 HA 0.03 0.11 0.46 -0.75 4.63 4.48 3k6eA1 ASP 34 HB2 0.03 0.30 0.21 -0.04 2.71 3.21 3k6eA1 ASP 34 HB3 0.05 -0.10 0.15 -0.04 2.70 2.75 3k6eA1 HIS 35 H 0.13 0.11 -0.21 -0.55 8.41 7.89 3k6eA1 HIS 35 HA -0.01 0.06 0.36 -0.75 4.63 4.29 3k6eA1 HIS 35 HB2 -0.03 -0.00 0.08 -0.04 3.26 3.26 3k6eA1 HIS 35 HB3 -0.02 0.11 0.04 -0.04 3.20 3.29 3k6eA1 HIS 35 HD2 -0.04 0.02 -0.21 -0.04 6.97 6.70 3k6eA1 HIS 35 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.65 3k6eA1 ALA 36 H 0.08 0.43 -0.25 -0.55 8.40 8.11 3k6eA1 ALA 36 HA -0.04 0.03 0.44 -0.75 4.34 4.02 3k6eA1 ALA 36 HB3 0.03 0.04 -0.01 -0.04 1.41 1.43 3k6eA1 THR 37 H -0.01 0.44 -0.40 -0.55 8.28 7.77 3k6eA1 THR 37 HA -0.01 -0.01 0.36 -0.75 4.39 3.98 3k6eA1 THR 37 HB -0.01 0.14 0.15 -0.04 4.32 4.56 3k6eA1 THR 37 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 3k6eA1 LEU 38 H -0.08 0.38 -0.16 -0.55 8.37 7.96 3k6eA1 LEU 38 HA -0.06 0.02 0.37 -0.75 4.35 3.92 3k6eA1 LEU 38 HB2 -0.07 -0.04 0.10 -0.04 1.64 1.59 3k6eA1 LEU 38 HB3 -0.24 0.20 0.17 -0.04 1.64 1.73 3k6eA1 LEU 38 HG -0.15 0.03 -0.21 -0.04 1.64 1.27 3k6eA1 LEU 38 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 3k6eA1 LEU 38 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 3k6eA1 LEU 39 H -0.15 0.27 -0.56 -0.55 8.37 7.38 3k6eA1 LEU 39 HA -0.10 0.06 0.47 -0.75 4.35 4.03 3k6eA1 LEU 39 HB2 -0.13 0.05 0.18 -0.04 1.64 1.69 3k6eA1 LEU 39 HB3 -0.05 0.01 -0.04 -0.04 1.64 1.52 3k6eA1 LEU 39 HG -0.09 -0.02 0.01 -0.04 1.64 1.51 3k6eA1 LEU 39 HD13 -0.55 0.03 -0.12 -0.04 0.93 0.24 3k6eA1 LEU 39 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3k6eA1 LEU 40 H -0.04 0.63 0.05 -0.55 8.37 8.47 3k6eA1 LEU 40 HA -0.00 0.10 0.48 -0.75 4.35 4.18 3k6eA1 LEU 40 HB2 -0.01 0.06 0.07 -0.04 1.64 1.73 3k6eA1 LEU 40 HB3 0.01 -0.06 0.07 -0.04 1.64 1.62 3k6eA1 LEU 40 HG -0.00 0.00 -0.02 -0.04 1.64 1.57 3k6eA1 LEU 40 HD13 0.01 -0.05 -0.22 -0.04 0.93 0.63 3k6eA1 LEU 40 HD23 0.03 0.00 -0.07 -0.04 0.89 0.82 3k6eA1 SER 41 H -0.03 0.33 -0.46 -0.55 8.46 7.75 3k6eA1 SER 41 HA -0.01 0.08 0.65 -0.75 4.49 4.45 3k6eA1 SER 41 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 3k6eA1 SER 41 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.90 3k6eA1 GLN 42 H -0.03 0.33 -0.56 -0.55 8.47 7.66 3k6eA1 GLN 42 HA -0.03 0.15 0.75 -0.75 4.36 4.47 3k6eA1 GLN 42 HB2 -0.04 0.12 0.15 -0.04 2.15 2.35 3k6eA1 GLN 42 HB3 -0.03 -0.09 0.10 -0.04 2.02 1.96 3k6eA1 GLN 42 HG2 -0.05 0.37 0.06 -0.04 2.40 2.74 3k6eA1 GLN 42 HG3 -0.03 -0.11 0.02 -0.04 2.39 2.22 3k6eA1 GLN 42 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.84 3k6eA1 GLN 42 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.60 3k6eA1 THR 44 HA -0.17 -0.01 0.08 -0.75 4.39 3.54 3k6eA1 THR 44 HB -0.96 -0.06 0.00 -0.04 4.32 3.27 3k6eA1 THR 44 HG23 -0.29 -0.02 0.03 -0.04 1.22 0.90 3k6eA1 TYR 45 H -0.08 0.17 0.17 -0.55 8.29 8.01 3k6eA1 TYR 45 HA 0.03 0.05 0.68 -0.75 4.56 4.56 3k6eA1 TYR 45 HB2 -0.00 0.08 0.13 -0.04 3.06 3.23 3k6eA1 TYR 45 HB3 0.04 -0.05 0.15 -0.04 2.98 3.07 3k6eA1 TYR 45 HD2 0.00 0.01 0.05 -0.04 7.15 7.16 3k6eA1 TYR 45 HE2 -0.00 -0.02 0.00 -0.04 6.85 6.79 3k6eA1 THR 46 H 0.22 0.04 0.22 -0.55 8.28 8.21 3k6eA1 THR 46 HA 0.07 0.22 0.56 -0.75 4.39 4.49 3k6eA1 THR 46 HB 0.06 -0.03 0.13 -0.04 4.32 4.43 3k6eA1 THR 46 HG23 0.08 0.02 0.06 -0.04 1.22 1.34 3k6eA1 ARG 47 H 0.22 0.10 0.08 -0.55 8.46 8.30 3k6eA1 ARG 47 HA 0.12 0.24 0.76 -0.75 4.34 4.71 3k6eA1 ARG 47 HB2 0.38 -0.05 -0.02 -0.04 1.90 2.16 3k6eA1 ARG 47 HB3 0.14 0.01 -0.05 -0.04 1.80 1.86 3k6eA1 ARG 47 HG2 0.05 0.06 -0.12 -0.04 1.67 1.61 3k6eA1 ARG 47 HG3 0.06 -0.07 -0.13 -0.04 1.67 1.50 3k6eA1 ARG 47 HD2 -0.07 0.00 -0.03 -0.04 3.22 3.08 3k6eA1 ARG 47 HD3 -0.22 -0.02 -0.05 -0.04 3.22 2.90 3k6eA1 VAL 48 H 0.13 0.61 0.29 -0.55 8.24 8.71 3k6eA1 VAL 48 HA 0.06 0.20 0.91 -0.75 4.13 4.54 3k6eA1 VAL 48 HB -0.01 0.17 0.17 -0.04 2.12 2.42 3k6eA1 VAL 48 HG13 0.06 -0.01 -0.22 -0.04 0.97 0.76 3k6eA1 VAL 48 HG23 0.01 0.02 -0.19 -0.04 0.95 0.76 3k6eA1 PRO 49 HA 0.10 0.14 0.72 -0.51 4.44 4.89 3k6eA1 PRO 49 HB2 -0.55 -0.02 -0.03 -0.04 2.28 1.64 3k6eA1 PRO 49 HB3 -0.50 0.02 0.06 -0.04 2.02 1.56 3k6eA1 PRO 49 HG2 -0.24 0.07 -0.05 -0.04 2.03 1.77 3k6eA1 PRO 49 HG3 -0.09 -0.00 -0.02 -0.04 2.03 1.88 3k6eA1 PRO 49 HD2 -0.12 0.27 0.25 -0.04 3.68 4.04 3k6eA1 PRO 49 HD3 -0.22 0.12 0.16 -0.04 3.65 3.67 3k6eA1 VAL 50 H -0.21 0.86 0.42 -0.55 8.24 8.76 3k6eA1 VAL 50 HA -0.15 0.26 0.93 -0.75 4.13 4.42 3k6eA1 VAL 50 HB -0.21 -0.04 -0.14 -0.04 2.12 1.69 3k6eA1 VAL 50 HG13 -0.15 -0.02 -0.31 -0.04 0.97 0.45 3k6eA1 VAL 50 HG23 -0.07 0.02 -0.30 -0.04 0.95 0.56 3k6eA1 VAL 51 H -0.15 0.76 0.40 -0.55 8.24 8.70 3k6eA1 VAL 51 HA -0.17 0.11 0.95 -0.75 4.13 4.25 3k6eA1 VAL 51 HB -0.24 -0.05 -0.33 -0.04 2.12 1.46 3k6eA1 VAL 51 HG13 -0.09 0.03 -0.14 -0.04 0.97 0.73 3k6eA1 VAL 51 HG23 0.06 -0.00 -0.30 -0.04 0.95 0.67 3k6eA1 THR 52 H -0.05 0.78 0.05 -0.55 8.28 8.52 3k6eA1 THR 52 HA -0.08 0.08 1.00 -0.75 4.39 4.63 3k6eA1 THR 52 HB -0.08 0.00 -0.02 -0.04 4.32 4.18 3k6eA1 THR 52 HG23 -0.03 -0.08 0.08 -0.04 1.22 1.15 3k6eA1 ASP 53 H -0.02 0.10 0.08 -0.55 8.40 8.01 3k6eA1 ASP 53 HA 0.01 0.45 1.11 -0.75 4.63 5.45 3k6eA1 ASP 53 HB2 -0.02 -0.08 -0.14 -0.04 2.71 2.43 3k6eA1 ASP 53 HB3 -0.00 -0.01 0.11 -0.04 2.70 2.76 3k6eA1 LYS 55 HA 0.03 0.14 -0.23 -0.75 4.32 3.50 3k6eA1 LYS 55 HB2 0.07 -0.03 0.09 -0.04 1.87 1.96 3k6eA1 LYS 55 HB3 0.13 -0.06 0.15 -0.04 1.79 1.97 3k6eA1 LYS 55 HG2 0.05 0.06 -0.05 -0.04 1.46 1.48 3k6eA1 LYS 55 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 3k6eA1 LYS 55 HD2 0.09 -0.03 -0.00 -0.04 1.69 1.71 3k6eA1 LYS 55 HD3 0.18 0.04 0.00 -0.04 1.68 1.87 3k6eA1 LYS 55 HE2 0.06 0.00 -0.07 -0.04 2.99 2.94 3k6eA1 LYS 55 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.96 3k6eA1 GLN 56 H 0.03 0.08 -0.89 -0.55 8.47 7.15 3k6eA1 GLN 56 HA 0.09 0.13 0.35 -0.75 4.36 4.18 3k6eA1 GLN 56 HB2 0.01 -0.25 0.06 -0.04 2.15 1.92 3k6eA1 GLN 56 HB3 0.04 0.15 -0.03 -0.04 2.02 2.14 3k6eA1 GLN 56 HG2 0.03 0.19 0.09 -0.04 2.40 2.66 3k6eA1 GLN 56 HG3 0.02 -0.06 0.05 -0.04 2.39 2.36 3k6eA1 GLN 56 HE21 0.05 0.26 0.11 -0.04 6.97 7.35 3k6eA1 GLN 56 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65 3k6eA1 PHE 57 H 0.25 0.86 0.45 -0.55 8.34 9.35 3k6eA1 PHE 57 HA 0.05 0.04 0.75 -0.75 4.62 4.70 3k6eA1 PHE 57 HB2 0.21 -0.11 0.10 -0.04 3.15 3.31 3k6eA1 PHE 57 HB3 0.09 0.03 0.10 -0.04 3.06 3.24 3k6eA1 PHE 57 HD2 0.13 -0.02 -0.12 -0.04 7.28 7.23 3k6eA1 PHE 57 HE2 0.07 0.02 -0.08 -0.04 7.38 7.36 3k6eA1 PHE 57 HZ 0.08 -0.02 -0.15 -0.04 7.32 7.18 3k6eA1 VAL 58 H -0.77 0.55 0.42 -0.55 8.24 7.89 3k6eA1 VAL 58 HA -0.23 0.16 0.86 -0.75 4.13 4.16 3k6eA1 VAL 58 HB -0.32 0.01 -0.20 -0.04 2.12 1.58 3k6eA1 VAL 58 HG13 -0.16 -0.01 -0.15 -0.04 0.97 0.61 3k6eA1 VAL 58 HG23 -0.15 -0.03 -0.22 -0.04 0.95 0.50 3k6eA1 GLY 59 H -0.92 0.39 0.34 -0.55 8.43 7.70 3k6eA1 GLY 59 HA2 -0.20 0.05 0.42 -0.51 4.01 3.77 3k6eA1 GLY 59 HA3 -0.19 0.17 0.41 -0.51 4.01 3.89 3k6eA1 THR 60 H -0.01 0.70 0.33 -0.55 8.28 8.75 3k6eA1 THR 60 HA 0.03 0.21 1.01 -0.75 4.39 4.88 3k6eA1 THR 60 HB 0.11 -0.02 0.04 -0.04 4.32 4.41 3k6eA1 THR 60 HG23 0.15 -0.00 -0.16 -0.04 1.22 1.17 3k6eA1 ILE 61 H 0.06 0.46 0.27 -0.55 8.25 8.48 3k6eA1 ILE 61 HA 0.00 0.02 0.71 -0.75 4.18 4.16 3k6eA1 ILE 61 HB -0.03 0.07 -0.33 -0.04 1.89 1.56 3k6eA1 ILE 61 HG12 0.00 0.01 -0.09 -0.04 1.49 1.37 3k6eA1 ILE 61 HG13 -0.01 0.00 0.09 -0.04 1.21 1.25 3k6eA1 ILE 61 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.70 3k6eA1 ILE 61 HD13 -0.03 0.03 -0.12 -0.04 0.88 0.72 3k6eA1 GLY 62 H 0.02 0.17 0.25 -0.55 8.43 8.32 3k6eA1 GLY 62 HA2 0.04 0.24 0.64 -0.51 4.01 4.42 3k6eA1 GLY 62 HA3 0.04 0.16 0.58 -0.51 4.01 4.28 3k6eA1 LEU 63 H 0.03 0.34 0.19 -0.55 8.37 8.39 3k6eA1 LEU 63 HA 0.02 0.05 0.45 -0.75 4.35 4.11 3k6eA1 LEU 63 HB2 0.02 0.00 0.12 -0.04 1.64 1.75 3k6eA1 LEU 63 HB3 0.02 0.04 0.00 -0.04 1.64 1.65 3k6eA1 LEU 63 HG 0.01 0.02 0.03 -0.04 1.64 1.66 3k6eA1 LEU 63 HD13 0.01 0.02 -0.07 -0.04 0.93 0.84 3k6eA1 LEU 63 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 3k6eA1 ARG 64 H 0.02 0.08 -0.16 -0.55 8.46 7.85 3k6eA1 ARG 64 HA 0.02 0.08 0.43 -0.75 4.34 4.12 3k6eA1 ARG 64 HB2 0.02 -0.08 0.10 -0.04 1.90 1.90 3k6eA1 ARG 64 HB3 0.02 0.05 -0.04 -0.04 1.80 1.78 3k6eA1 ARG 64 HG2 0.01 0.05 0.03 -0.04 1.67 1.72 3k6eA1 ARG 64 HG3 0.01 -0.01 0.05 -0.04 1.67 1.69 3k6eA1 ARG 64 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 3k6eA1 ARG 64 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 3k6eA1 ASP 65 H 0.02 0.08 -0.24 -0.55 8.40 7.72 3k6eA1 ASP 65 HA 0.04 0.05 0.24 -0.75 4.63 4.21 3k6eA1 ASP 65 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 3k6eA1 ASP 65 HB3 0.02 0.10 -0.06 -0.04 2.70 2.73 3k6eA1 ILE 66 H 0.03 0.26 -0.14 -0.55 8.25 7.85 3k6eA1 ILE 66 HA 0.04 0.06 0.24 -0.75 4.18 3.77 3k6eA1 ILE 66 HB 0.03 0.04 0.09 -0.04 1.89 2.00 3k6eA1 ILE 66 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.36 3k6eA1 ILE 66 HG13 0.01 0.05 -0.10 -0.04 1.21 1.13 3k6eA1 ILE 66 HG23 0.03 -0.01 0.01 -0.04 0.93 0.92 3k6eA1 ILE 66 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.65 3k6eA1 ALA 68 HA 0.02 -0.12 0.35 -0.75 4.34 3.84 3k6eA1 ALA 68 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 3k6eA1 TYR 69 H 0.21 0.57 -0.64 -0.55 8.29 7.88 3k6eA1 TYR 69 HA 0.15 -0.06 0.39 -0.75 4.56 4.29 3k6eA1 TYR 69 HB2 0.08 0.07 0.09 -0.04 3.06 3.26 3k6eA1 TYR 69 HB3 0.06 0.14 0.18 -0.04 2.98 3.32 3k6eA1 TYR 69 HD2 0.09 0.03 -0.13 -0.04 7.15 7.10 3k6eA1 TYR 69 HE2 -0.03 -0.04 -0.06 -0.04 6.85 6.69 3k6eA1 GLN 70 H 0.19 0.57 0.06 -0.55 8.47 8.74 3k6eA1 GLN 70 HA 0.10 0.01 0.20 -0.75 4.36 3.92 3k6eA1 GLN 70 HB2 0.15 -0.00 0.02 -0.04 2.15 2.28 3k6eA1 GLN 70 HB3 0.09 0.08 -0.02 -0.04 2.02 2.12 3k6eA1 GLN 70 HG2 0.04 -0.06 0.07 -0.04 2.40 2.41 3k6eA1 GLN 70 HG3 0.07 0.01 0.10 -0.04 2.39 2.53 3k6eA1 GLN 70 HE21 0.04 -0.14 -0.10 -0.04 6.97 6.72 3k6eA1 GLN 70 HE22 0.04 0.43 -0.07 -0.04 7.69 8.05 3k6eA1 GLU 72 HA -0.15 -0.13 0.31 -0.75 4.29 3.57 3k6eA1 GLU 72 HB2 -0.37 0.11 0.03 -0.04 2.09 1.82 3k6eA1 GLU 72 HB3 -0.41 -0.11 0.01 -0.04 1.99 1.44 3k6eA1 GLU 72 HG2 -0.10 -0.13 0.08 -0.04 2.34 2.15 3k6eA1 GLU 72 HG3 -0.07 0.19 0.14 -0.04 2.34 2.56 3k6eA1 HIS 73 H -0.12 0.39 -0.92 -0.55 8.41 7.22 3k6eA1 HIS 73 HA -0.10 0.10 0.89 -0.75 4.63 4.77 3k6eA1 HIS 73 HB2 -0.32 0.18 0.01 -0.04 3.26 3.09 3k6eA1 HIS 73 HB3 -0.19 -0.12 0.07 -0.04 3.20 2.91 3k6eA1 HIS 73 HD2 -0.12 -0.06 -0.00 -0.04 6.97 6.75 3k6eA1 HIS 73 HE1 -0.16 -0.01 -0.02 -0.04 7.75 7.51 3k6eA1 ASP 74 H -0.02 0.24 0.57 -0.55 8.40 8.64 3k6eA1 ASP 74 HA -0.00 0.05 0.41 -0.75 4.63 4.33 3k6eA1 ASP 74 HB2 -0.01 -0.01 -0.05 -0.04 2.71 2.60 3k6eA1 ASP 74 HB3 -0.00 0.09 -0.15 -0.04 2.70 2.59 3k6eA1 LEU 75 H 0.02 0.41 0.11 -0.55 8.37 8.36 3k6eA1 LEU 75 HA 0.01 0.13 1.04 -0.75 4.35 4.78 3k6eA1 LEU 75 HB2 0.05 0.01 0.02 -0.04 1.64 1.68 3k6eA1 LEU 75 HB3 0.02 -0.12 0.05 -0.04 1.64 1.56 3k6eA1 LEU 75 HG -0.01 0.04 -0.45 -0.04 1.64 1.18 3k6eA1 LEU 75 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.74 3k6eA1 LEU 75 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.77 3k6eA1 SER 76 H 0.01 0.10 0.15 -0.55 8.46 8.18 3k6eA1 SER 76 HA 0.01 0.11 0.44 -0.75 4.49 4.31 3k6eA1 SER 76 HB2 0.01 -0.09 0.15 -0.04 3.95 3.98 3k6eA1 SER 76 HB3 0.01 0.11 0.15 -0.04 3.93 4.17 3k6eA1 GLN 77 H 0.01 0.13 0.17 -0.55 8.47 8.24 3k6eA1 GLN 77 HA 0.03 0.17 0.50 -0.75 4.36 4.30 3k6eA1 GLN 77 HB2 0.01 -0.06 0.13 -0.04 2.15 2.18 3k6eA1 GLN 77 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 3k6eA1 GLN 77 HG2 0.01 -0.02 0.08 -0.04 2.40 2.43 3k6eA1 GLN 77 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 3k6eA1 GLN 77 HE21 0.03 0.04 0.02 -0.04 6.97 7.01 3k6eA1 GLN 77 HE22 0.02 -0.04 0.10 -0.04 7.69 7.73 3k6eA1 GLU 78 H 0.01 -0.04 -0.22 -0.55 8.60 7.80 3k6eA1 GLU 78 HA 0.01 0.10 0.41 -0.75 4.29 4.05 3k6eA1 GLU 78 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 3k6eA1 GLU 78 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 3k6eA1 GLU 78 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 3k6eA1 GLU 78 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 3k6eA1 ILE 79 H 0.02 0.05 -0.31 -0.55 8.25 7.45 3k6eA1 ILE 79 HA 0.01 0.07 0.23 -0.75 4.18 3.73 3k6eA1 ILE 79 HB 0.03 0.14 0.02 -0.04 1.89 2.05 3k6eA1 ILE 79 HG12 0.01 -0.15 0.07 -0.04 1.49 1.38 3k6eA1 ILE 79 HG13 0.00 0.07 0.06 -0.04 1.21 1.30 3k6eA1 ILE 79 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 3k6eA1 ILE 79 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.78 3k6eA1 ALA 81 HA 0.03 -0.32 0.33 -0.75 4.34 3.62 3k6eA1 ALA 81 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3k6eA1 ASP 82 H 0.01 0.51 -0.42 -0.55 8.40 7.95 3k6eA1 ASP 82 HA -0.00 0.09 0.86 -0.75 4.63 4.82 3k6eA1 ASP 82 HB2 -0.00 -0.01 -0.09 -0.04 2.71 2.57 3k6eA1 ASP 82 HB3 -0.00 0.13 0.07 -0.04 2.70 2.86 3k6eA1 THR 83 H -0.00 0.03 0.04 -0.55 8.28 7.80 3k6eA1 THR 83 HA -0.06 0.15 0.98 -0.75 4.39 4.70 3k6eA1 THR 83 HB -0.01 -0.12 0.02 -0.04 4.32 4.17 3k6eA1 THR 83 HG23 -0.16 0.04 -0.09 -0.04 1.22 0.97 3k6eA1 ASP 84 H -0.02 0.15 0.08 -0.55 8.40 8.07 3k6eA1 ASP 84 HA 0.02 0.10 0.34 -0.75 4.63 4.34 3k6eA1 ASP 84 HB2 0.20 0.00 0.09 -0.04 2.71 2.96 3k6eA1 ASP 84 HB3 0.07 -0.03 0.02 -0.04 2.70 2.73 3k6eA1 ILE 85 H -0.00 0.27 0.02 -0.55 8.25 7.98 3k6eA1 ILE 85 HA -0.07 0.10 0.36 -0.75 4.18 3.81 3k6eA1 ILE 85 HB -0.01 0.09 0.01 -0.04 1.89 1.94 3k6eA1 ILE 85 HG12 -0.03 -0.01 -0.07 -0.04 1.49 1.34 3k6eA1 ILE 85 HG13 -0.01 -0.05 -0.19 -0.04 1.21 0.92 3k6eA1 ILE 85 HG23 -0.05 -0.00 -0.28 -0.04 0.93 0.55 3k6eA1 ILE 85 HD13 0.03 0.00 -0.13 -0.04 0.88 0.74 3k6eA1 VAL 86 H -0.03 0.19 -0.09 -0.55 8.24 7.76 3k6eA1 VAL 86 HA -0.10 0.03 0.24 -0.75 4.13 3.54 3k6eA1 VAL 86 HB -0.10 0.04 0.10 -0.04 2.12 2.12 3k6eA1 VAL 86 HG13 -0.23 -0.03 -0.13 -0.04 0.97 0.54 3k6eA1 VAL 86 HG23 -0.15 -0.01 -0.03 -0.04 0.95 0.72 3k6eA1 HIS 87 H 0.04 0.12 -0.82 -0.55 8.41 7.20 3k6eA1 HIS 87 HA -0.05 0.03 0.10 -0.75 4.63 3.96 3k6eA1 HIS 87 HB2 -0.25 0.18 0.02 -0.04 3.26 3.17 3k6eA1 HIS 87 HB3 -0.08 -0.01 0.05 -0.04 3.20 3.12 3k6eA1 HIS 87 HD2 0.02 0.01 -0.02 -0.04 6.97 6.94 3k6eA1 HIS 87 HE1 -0.02 -0.06 -0.02 -0.04 7.75 7.61 3k6eA1 THR 89 HA -0.04 -0.11 0.21 -0.75 4.39 3.69 3k6eA1 THR 89 HB -0.09 0.08 -0.02 -0.04 4.32 4.25 3k6eA1 THR 89 HG23 -0.11 -0.03 -0.49 -0.04 1.22 0.55 3k6eA1 LYS 90 H -0.02 0.28 0.25 -0.55 8.42 8.38 3k6eA1 LYS 90 HA -0.01 0.04 0.80 -0.75 4.32 4.40 3k6eA1 LYS 90 HB2 -0.01 0.00 0.17 -0.04 1.87 1.99 3k6eA1 LYS 90 HB3 -0.01 -0.07 0.17 -0.04 1.79 1.83 3k6eA1 LYS 90 HG2 -0.01 -0.07 -0.10 -0.04 1.46 1.24 3k6eA1 LYS 90 HG3 -0.00 0.04 0.09 -0.04 1.46 1.55 3k6eA1 LYS 90 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 3k6eA1 LYS 90 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.54 3k6eA1 LYS 90 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 3k6eA1 LYS 90 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3k6eA1 THR 91 H -0.02 0.25 0.19 -0.55 8.28 8.15 3k6eA1 THR 91 HA -0.03 0.16 0.83 -0.75 4.39 4.59 3k6eA1 THR 91 HB -0.01 -0.04 0.08 -0.04 4.32 4.30 3k6eA1 THR 91 HG23 -0.08 0.10 -0.07 -0.04 1.22 1.13 3k6eA1 ASP 92 H 0.00 0.01 -0.02 -0.55 8.40 7.85 3k6eA1 ASP 92 HA 0.02 0.14 0.39 -0.75 4.63 4.43 3k6eA1 ASP 92 HB2 0.01 0.01 0.23 -0.04 2.71 2.91 3k6eA1 ASP 92 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 3k6eA1 VAL 93 H 0.07 0.47 -0.28 -0.55 8.24 7.94 3k6eA1 VAL 93 HA 0.00 0.20 0.87 -0.75 4.13 4.45 3k6eA1 VAL 93 HB 0.00 0.08 -0.05 -0.04 2.12 2.10 3k6eA1 VAL 93 HG13 -0.02 -0.04 -0.23 -0.04 0.97 0.65 3k6eA1 VAL 93 HG23 0.16 0.01 -0.16 -0.04 0.95 0.92 3k6eA1 ALA 94 H -0.03 0.08 0.16 -0.55 8.40 8.07 3k6eA1 ALA 94 HA -0.01 0.03 0.44 -0.75 4.34 4.04 3k6eA1 ALA 94 HB3 -0.05 0.00 0.12 -0.04 1.41 1.44 3k6eA1 VAL 95 H -0.02 0.22 0.24 -0.55 8.24 8.13 3k6eA1 VAL 95 HA -0.10 0.20 0.82 -0.75 4.13 4.31 3k6eA1 VAL 95 HB -0.09 0.14 -0.33 -0.04 2.12 1.80 3k6eA1 VAL 95 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 3k6eA1 VAL 95 HG23 -0.29 -0.00 -0.07 -0.04 0.95 0.55 3k6eA1 VAL 96 H -0.10 0.69 0.30 -0.55 8.24 8.58 3k6eA1 VAL 96 HA -0.00 0.15 1.01 -0.75 4.13 4.53 3k6eA1 VAL 96 HB 0.07 -0.02 0.06 -0.04 2.12 2.20 3k6eA1 VAL 96 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.66 3k6eA1 VAL 96 HG23 -0.12 0.02 -0.18 -0.04 0.95 0.64 3k6eA1 SER 97 H 0.04 0.06 0.12 -0.55 8.46 8.14 3k6eA1 SER 97 HA 0.00 0.42 0.62 -0.75 4.49 4.78 3k6eA1 SER 97 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 3k6eA1 SER 97 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 3k6eA1 PRO 98 HA 0.18 0.12 0.20 -0.51 4.44 4.43 3k6eA1 PRO 98 HB2 0.00 0.02 -0.05 -0.04 2.28 2.21 3k6eA1 PRO 98 HB3 0.02 0.06 0.00 -0.04 2.02 2.07 3k6eA1 PRO 98 HG2 -0.01 -0.04 -0.04 -0.04 2.03 1.89 3k6eA1 PRO 98 HG3 -0.02 0.05 -0.35 -0.04 2.03 1.67 3k6eA1 PRO 98 HD2 0.00 0.02 0.12 -0.04 3.68 3.78 3k6eA1 PRO 98 HD3 -0.00 0.46 0.18 -0.04 3.65 4.25 3k6eA1 ASP 99 H 0.02 0.01 -0.66 -0.55 8.40 7.22 3k6eA1 ASP 99 HA -0.22 0.22 0.77 -0.75 4.63 4.64 3k6eA1 ASP 99 HB2 -0.04 -0.05 0.06 -0.04 2.71 2.64 3k6eA1 ASP 99 HB3 -0.09 0.02 0.13 -0.04 2.70 2.72 3k6eA1 PHE 100 H -0.13 0.22 -0.43 -0.55 8.34 7.44 3k6eA1 PHE 100 HA -0.01 -0.05 0.23 -0.75 4.62 4.04 3k6eA1 PHE 100 HB2 0.01 -0.02 -0.04 -0.04 3.15 3.07 3k6eA1 PHE 100 HB3 -0.01 0.12 0.01 -0.04 3.06 3.14 3k6eA1 PHE 100 HD2 0.02 -0.01 -0.28 -0.04 7.28 6.97 3k6eA1 PHE 100 HE2 0.08 0.01 -0.06 -0.04 7.38 7.37 3k6eA1 PHE 100 HZ 0.04 0.16 0.03 -0.04 7.32 7.51 3k6eA1 THR 101 H 0.15 0.08 0.17 -0.55 8.28 8.13 3k6eA1 THR 101 HA 0.03 0.25 0.87 -0.75 4.39 4.79 3k6eA1 THR 101 HB 0.02 0.03 0.13 -0.04 4.32 4.46 3k6eA1 THR 101 HG23 0.02 0.05 0.02 -0.04 1.22 1.26 3k6eA1 ILE 102 H 0.07 0.19 0.12 -0.55 8.25 8.08 3k6eA1 ILE 102 HA 0.20 0.14 0.25 -0.75 4.18 4.01 3k6eA1 ILE 102 HB 0.05 -0.02 0.09 -0.04 1.89 1.96 3k6eA1 ILE 102 HG12 0.25 0.07 -0.07 -0.04 1.49 1.71 3k6eA1 ILE 102 HG13 0.08 -0.03 0.07 -0.04 1.21 1.29 3k6eA1 ILE 102 HG23 0.08 0.02 -0.09 -0.04 0.93 0.89 3k6eA1 ILE 102 HD13 0.03 0.02 -0.12 -0.04 0.88 0.76 3k6eA1 THR 103 H 0.05 0.08 -0.09 -0.55 8.28 7.78 3k6eA1 THR 103 HA 0.06 0.10 0.42 -0.75 4.39 4.21 3k6eA1 THR 103 HB 0.04 -0.08 0.06 -0.04 4.32 4.30 3k6eA1 THR 103 HG23 0.02 0.03 -0.13 -0.04 1.22 1.10 3k6eA1 GLU 104 H 0.07 0.06 -0.15 -0.55 8.60 8.04 3k6eA1 GLU 104 HA 0.11 0.05 0.38 -0.75 4.29 4.07 3k6eA1 GLU 104 HB2 0.09 0.10 0.11 -0.04 2.09 2.35 3k6eA1 GLU 104 HB3 0.07 0.07 -0.05 -0.04 1.99 2.04 3k6eA1 GLU 104 HG2 0.06 0.06 0.06 -0.04 2.34 2.48 3k6eA1 GLU 104 HG3 0.06 -0.07 0.07 -0.04 2.34 2.36 3k6eA1 VAL 105 H 0.08 0.31 -0.42 -0.55 8.24 7.65 3k6eA1 VAL 105 HA -0.04 0.01 0.17 -0.75 4.13 3.52 3k6eA1 VAL 105 HB 0.04 0.16 0.17 -0.04 2.12 2.45 3k6eA1 VAL 105 HG13 -0.16 -0.00 -0.18 -0.04 0.97 0.59 3k6eA1 VAL 105 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 3k6eA1 LEU 106 H 0.02 0.53 0.10 -0.55 8.37 8.47 3k6eA1 LEU 106 HA -0.02 0.03 0.33 -0.75 4.35 3.94 3k6eA1 LEU 106 HB2 0.05 0.05 0.14 -0.04 1.64 1.83 3k6eA1 LEU 106 HB3 0.08 -0.00 -0.06 -0.04 1.64 1.61 3k6eA1 LEU 106 HG 0.04 0.01 0.01 -0.04 1.64 1.66 3k6eA1 LEU 106 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.81 3k6eA1 LEU 106 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 3k6eA1 HIS 107 H 0.13 0.67 -0.26 -0.55 8.41 8.40 3k6eA1 HIS 107 HA 0.01 0.04 0.48 -0.75 4.63 4.40 3k6eA1 HIS 107 HB2 0.02 -0.09 0.03 -0.04 3.26 3.18 3k6eA1 HIS 107 HB3 0.01 0.12 0.06 -0.04 3.20 3.34 3k6eA1 HIS 107 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.83 3k6eA1 HIS 107 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 3k6eA1 LYS 108 H -0.03 0.68 -0.02 -0.55 8.42 8.50 3k6eA1 LYS 108 HA -0.30 0.04 0.60 -0.75 4.32 3.90 3k6eA1 LYS 108 HB2 -0.05 0.13 0.04 -0.04 1.87 1.95 3k6eA1 LYS 108 HB3 -0.08 -0.06 -0.01 -0.04 1.79 1.59 3k6eA1 LYS 108 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.34 3k6eA1 LYS 108 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.39 3k6eA1 LYS 108 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.50 3k6eA1 LYS 108 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.49 3k6eA1 LYS 108 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 3k6eA1 LYS 108 HE3 0.09 -0.05 0.01 -0.04 2.99 2.99 3k6eA1 LEU 109 H -0.08 0.43 -0.32 -0.55 8.37 7.85 3k6eA1 LEU 109 HA -0.09 0.14 0.46 -0.75 4.35 4.10 3k6eA1 LEU 109 HB2 -0.06 0.10 0.03 -0.04 1.64 1.67 3k6eA1 LEU 109 HB3 -0.06 -0.05 0.05 -0.04 1.64 1.54 3k6eA1 LEU 109 HG -0.09 0.00 -0.17 -0.04 1.64 1.34 3k6eA1 LEU 109 HD13 -0.12 -0.03 -0.23 -0.04 0.93 0.51 3k6eA1 LEU 109 HD23 -0.06 0.03 -0.24 -0.04 0.89 0.57 3k6eA1 VAL 110 H -0.12 0.23 -0.57 -0.55 8.24 7.24 3k6eA1 VAL 110 HA -0.04 0.08 0.59 -0.75 4.13 4.01 3k6eA1 VAL 110 HB -0.09 -0.00 -0.03 -0.04 2.12 1.97 3k6eA1 VAL 110 HG13 -0.01 -0.03 0.04 -0.04 0.97 0.93 3k6eA1 VAL 110 HG23 -0.04 0.06 0.07 -0.04 0.95 1.01 3k6eA1 ASP 111 H -0.11 0.20 -0.18 -0.55 8.40 7.77 3k6eA1 ASP 111 HA -0.06 0.16 0.78 -0.75 4.63 4.76 3k6eA1 ASP 111 HB2 -0.10 0.06 0.16 -0.04 2.71 2.79 3k6eA1 ASP 111 HB3 -0.06 -0.03 0.03 -0.04 2.70 2.59 3k6eA1 GLU 112 H -0.10 0.26 0.10 -0.55 8.60 8.31 3k6eA1 GLU 112 HA -0.12 0.18 0.95 -0.75 4.29 4.55 3k6eA1 GLU 112 HB2 -0.29 -0.05 0.11 -0.04 2.09 1.83 3k6eA1 GLU 112 HB3 -0.15 -0.01 0.02 -0.04 1.99 1.81 3k6eA1 GLU 112 HG2 -0.11 -0.04 0.13 -0.04 2.34 2.28 3k6eA1 GLU 112 HG3 -0.13 0.01 0.00 -0.04 2.34 2.18 3k6eA1 SER 113 H -0.17 0.12 0.14 -0.55 8.46 8.00 3k6eA1 SER 113 HA -0.04 0.18 0.48 -0.75 4.49 4.35 3k6eA1 SER 113 HB2 0.05 -0.07 0.13 -0.04 3.95 4.02 3k6eA1 SER 113 HB3 -0.01 0.06 0.10 -0.04 3.93 4.04 3k6eA1 PHE 114 H -0.36 0.21 -0.13 -0.55 8.34 7.52 3k6eA1 PHE 114 HA -0.08 0.16 0.62 -0.75 4.62 4.57 3k6eA1 PHE 114 HB2 -0.07 -0.03 -0.15 -0.04 3.15 2.86 3k6eA1 PHE 114 HB3 -0.07 -0.01 -0.13 -0.04 3.06 2.80 3k6eA1 PHE 114 HD2 -0.02 -0.02 -0.47 -0.04 7.28 6.73 3k6eA1 PHE 114 HE2 0.07 0.04 -0.24 -0.04 7.38 7.20 3k6eA1 PHE 114 HZ 0.04 -0.02 -0.42 -0.04 7.32 6.87 3k6eA1 LEU 115 H 0.17 0.39 0.13 -0.55 8.37 8.52 3k6eA1 LEU 115 HA -0.00 0.29 0.66 -0.75 4.35 4.54 3k6eA1 LEU 115 HB2 -0.07 0.04 -0.21 -0.04 1.64 1.36 3k6eA1 LEU 115 HB3 -0.09 -0.08 0.16 -0.04 1.64 1.58 3k6eA1 LEU 115 HG -0.14 -0.06 -0.20 -0.04 1.64 1.19 3k6eA1 LEU 115 HD13 -0.07 0.05 -0.25 -0.04 0.93 0.61 3k6eA1 LEU 115 HD23 -0.09 -0.02 -0.17 -0.04 0.89 0.56 3k6eA1 PRO 116 HA 0.16 0.11 0.58 -0.51 4.44 4.77 3k6eA1 PRO 116 HB2 -0.35 -0.03 0.12 -0.04 2.28 1.98 3k6eA1 PRO 116 HB3 -0.28 0.01 0.05 -0.04 2.02 1.77 3k6eA1 PRO 116 HG2 0.11 0.11 0.03 -0.04 2.03 2.24 3k6eA1 PRO 116 HG3 0.40 -0.01 -0.00 -0.04 2.03 2.38 3k6eA1 PRO 116 HD2 -0.02 0.31 0.31 -0.04 3.68 4.25 3k6eA1 PRO 116 HD3 0.05 0.35 0.30 -0.04 3.65 4.31 3k6eA1 VAL 117 H -0.22 0.76 0.39 -0.55 8.24 8.62 3k6eA1 VAL 117 HA -0.14 0.28 0.94 -0.75 4.13 4.46 3k6eA1 VAL 117 HB -0.22 -0.08 -0.13 -0.04 2.12 1.65 3k6eA1 VAL 117 HG13 -0.02 -0.00 -0.33 -0.04 0.97 0.58 3k6eA1 VAL 117 HG23 -0.20 0.04 -0.25 -0.04 0.95 0.50 3k6eA1 VAL 118 H -0.12 0.69 0.22 -0.55 8.24 8.49 3k6eA1 VAL 118 HA -0.13 0.16 1.17 -0.75 4.13 4.58 3k6eA1 VAL 118 HB 0.02 0.00 -0.45 -0.04 2.12 1.65 3k6eA1 VAL 118 HG13 -0.35 -0.00 -0.34 -0.04 0.97 0.24 3k6eA1 VAL 118 HG23 -0.06 0.05 -0.18 -0.04 0.95 0.72 3k6eA1 ASP 119 H -0.03 0.68 0.25 -0.55 8.40 8.76 3k6eA1 ASP 119 HA -0.01 0.04 0.52 -0.75 4.63 4.43 3k6eA1 ASP 119 HB2 0.02 0.17 0.21 -0.04 2.71 3.07 3k6eA1 ASP 119 HB3 0.01 -0.41 -0.05 -0.04 2.70 2.22 3k6eA1 ALA 120 H -0.00 0.16 0.18 -0.55 8.40 8.20 3k6eA1 ALA 120 HA 0.01 0.17 0.63 -0.75 4.34 4.39 3k6eA1 ALA 120 HB3 0.00 0.01 0.17 -0.04 1.41 1.55 3k6eA1 GLU 121 H 0.02 -0.11 -0.90 -0.55 8.60 7.06 3k6eA1 GLU 121 HA 0.02 0.24 0.64 -0.75 4.29 4.43 3k6eA1 GLU 121 HB2 0.01 -0.08 -0.10 -0.04 2.09 1.88 3k6eA1 GLU 121 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 3k6eA1 GLU 121 HG2 0.02 0.00 0.07 -0.04 2.34 2.39 3k6eA1 GLU 121 HG3 0.01 0.11 0.14 -0.04 2.34 2.56 3k6eA1 GLY 122 H 0.04 0.43 -0.10 -0.55 8.43 8.25 3k6eA1 GLY 122 HA2 0.08 0.08 0.29 -0.51 4.01 3.95 3k6eA1 GLY 122 HA3 0.07 0.14 0.39 -0.51 4.01 4.10 3k6eA1 ILE 123 H 0.05 -0.07 -0.39 -0.55 8.25 7.29 3k6eA1 ILE 123 HA 0.13 0.32 0.55 -0.75 4.18 4.42 3k6eA1 ILE 123 HB 0.04 -0.17 0.05 -0.04 1.89 1.77 3k6eA1 ILE 123 HG12 0.05 0.01 -0.16 -0.04 1.49 1.35 3k6eA1 ILE 123 HG13 0.04 -0.04 -0.05 -0.04 1.21 1.12 3k6eA1 ILE 123 HG23 0.08 0.07 -0.13 -0.04 0.93 0.91 3k6eA1 ILE 123 HD13 0.05 0.02 -0.18 -0.04 0.88 0.74 3k6eA1 PHE 124 H 0.32 0.45 0.25 -0.55 8.34 8.81 3k6eA1 PHE 124 HA 0.04 0.01 0.54 -0.75 4.62 4.45 3k6eA1 PHE 124 HB2 0.38 -0.02 0.12 -0.04 3.15 3.59 3k6eA1 PHE 124 HB3 0.14 0.08 0.11 -0.04 3.06 3.36 3k6eA1 PHE 124 HD2 0.10 -0.00 -0.11 -0.04 7.28 7.23 3k6eA1 PHE 124 HE2 0.04 0.02 -0.08 -0.04 7.38 7.33 3k6eA1 PHE 124 HZ -0.05 0.02 -0.20 -0.04 7.32 7.05 3k6eA1 GLN 125 H -0.67 0.67 0.54 -0.55 8.47 8.46 3k6eA1 GLN 125 HA -0.20 0.17 1.01 -0.75 4.36 4.59 3k6eA1 GLN 125 HB2 -0.14 -0.03 0.07 -0.04 2.15 2.01 3k6eA1 GLN 125 HB3 -0.17 0.00 -0.01 -0.04 2.02 1.80 3k6eA1 GLN 125 HG2 -0.07 -0.05 0.14 -0.04 2.40 2.37 3k6eA1 GLN 125 HG3 -0.05 0.05 -0.01 -0.04 2.39 2.33 3k6eA1 GLN 125 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 3k6eA1 GLN 125 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 3k6eA1 GLY 126 H -1.43 0.22 0.34 -0.55 8.43 7.02 3k6eA1 GLY 126 HA2 -0.29 0.07 0.28 -0.51 4.01 3.56 3k6eA1 GLY 126 HA3 -0.24 0.16 0.78 -0.51 4.01 4.20 3k6eA1 ILE 127 H -0.11 0.78 0.39 -0.55 8.25 8.75 3k6eA1 ILE 127 HA -0.07 0.27 0.79 -0.75 4.18 4.41 3k6eA1 ILE 127 HB -0.04 -0.10 -0.22 -0.04 1.89 1.48 3k6eA1 ILE 127 HG12 -0.10 0.03 -0.18 -0.04 1.49 1.20 3k6eA1 ILE 127 HG13 -0.15 -0.02 0.04 -0.04 1.21 1.04 3k6eA1 ILE 127 HG23 0.08 -0.00 -0.34 -0.04 0.93 0.63 3k6eA1 ILE 127 HD13 -0.60 -0.00 -0.13 -0.04 0.88 0.11 3k6eA1 ILE 128 H -0.06 0.55 0.26 -0.55 8.25 8.45 3k6eA1 ILE 128 HA -0.10 0.41 1.01 -0.75 4.18 4.75 3k6eA1 ILE 128 HB -0.18 -0.07 0.11 -0.04 1.89 1.71 3k6eA1 ILE 128 HG12 -0.30 0.00 -0.14 -0.04 1.49 1.01 3k6eA1 ILE 128 HG13 -0.51 -0.04 -0.11 -0.04 1.21 0.51 3k6eA1 ILE 128 HG23 -0.25 0.04 -0.12 -0.04 0.93 0.55 3k6eA1 ILE 128 HD13 -0.50 0.03 -0.31 -0.04 0.88 0.05 3k6eA1 THR 129 H -0.07 0.25 0.17 -0.55 8.28 8.08 3k6eA1 THR 129 HA 0.05 0.19 0.91 -0.75 4.39 4.79 3k6eA1 THR 129 HB -0.02 -0.01 0.21 -0.04 4.32 4.46 3k6eA1 THR 129 HG23 -0.15 0.05 -0.01 -0.04 1.22 1.06 3k6eA1 ARG 130 H 0.01 0.84 0.37 -0.55 8.46 9.12 3k6eA1 ARG 130 HA -0.06 0.07 0.59 -0.75 4.34 4.19 3k6eA1 ARG 130 HB2 0.01 0.02 0.25 -0.04 1.90 2.14 3k6eA1 ARG 130 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 3k6eA1 ARG 130 HG2 -0.04 -0.03 0.09 -0.04 1.67 1.66 3k6eA1 ARG 130 HG3 -0.02 0.04 0.17 -0.04 1.67 1.82 3k6eA1 ARG 130 HD2 -0.01 -0.12 0.02 -0.04 3.22 3.07 3k6eA1 ARG 130 HD3 -0.02 0.29 0.04 -0.04 3.22 3.48 3k6eA1 LYS 131 H -0.00 0.15 -0.08 -0.55 8.42 7.93 3k6eA1 LYS 131 HA 0.01 0.09 0.42 -0.75 4.32 4.08 3k6eA1 LYS 131 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 3k6eA1 LYS 131 HB3 0.00 0.00 0.06 -0.04 1.79 1.81 3k6eA1 LYS 131 HG2 0.03 -0.01 -0.07 -0.04 1.46 1.37 3k6eA1 LYS 131 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 3k6eA1 LYS 131 HD2 0.06 -0.00 0.00 -0.04 1.69 1.71 3k6eA1 LYS 131 HD3 0.04 0.02 -0.06 -0.04 1.68 1.65 3k6eA1 LYS 131 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 3k6eA1 LYS 131 HE3 0.06 -0.01 -0.00 -0.04 2.99 3.00 3k6eA1 SER 132 H -0.04 0.13 -0.25 -0.55 8.46 7.75 3k6eA1 SER 132 HA 0.03 0.07 0.33 -0.75 4.49 4.17 3k6eA1 SER 132 HB2 -0.14 0.06 0.15 -0.04 3.95 3.98 3k6eA1 SER 132 HB3 0.07 0.12 0.13 -0.04 3.93 4.21 3k6eA1 ILE 133 H -0.16 0.40 -0.15 -0.55 8.25 7.79 3k6eA1 ILE 133 HA -0.27 0.03 0.40 -0.75 4.18 3.59 3k6eA1 ILE 133 HB -0.18 0.12 0.12 -0.04 1.89 1.91 3k6eA1 ILE 133 HG12 -0.43 -0.05 -0.02 -0.04 1.49 0.94 3k6eA1 ILE 133 HG13 -1.12 -0.01 -0.06 -0.04 1.21 -0.02 3k6eA1 ILE 133 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.68 3k6eA1 ILE 133 HD13 -0.39 0.03 -0.13 -0.04 0.88 0.35 3k6eA1 LEU 134 H -0.02 0.43 -0.32 -0.55 8.37 7.92 3k6eA1 LEU 134 HA 0.06 0.01 0.47 -0.75 4.35 4.13 3k6eA1 LEU 134 HB2 0.01 0.19 0.12 -0.04 1.64 1.92 3k6eA1 LEU 134 HB3 0.03 0.03 0.03 -0.04 1.64 1.69 3k6eA1 LEU 134 HG 0.04 -0.06 0.10 -0.04 1.64 1.68 3k6eA1 LEU 134 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.88 3k6eA1 LEU 134 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3k6eA1 LYS 135 H 0.05 0.52 -0.21 -0.55 8.42 8.22 3k6eA1 LYS 135 HA 0.07 0.00 0.44 -0.75 4.32 4.07 3k6eA1 LYS 135 HB2 0.08 0.23 0.16 -0.04 1.87 2.31 3k6eA1 LYS 135 HB3 0.08 -0.05 0.00 -0.04 1.79 1.78 3k6eA1 LYS 135 HG2 0.04 -0.07 0.03 -0.04 1.46 1.42 3k6eA1 LYS 135 HG3 0.04 0.21 0.05 -0.04 1.46 1.72 3k6eA1 LYS 135 HD2 0.05 0.03 0.01 -0.04 1.69 1.74 3k6eA1 LYS 135 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.64 3k6eA1 LYS 135 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 3k6eA1 LYS 135 HE3 0.04 -0.02 -0.12 -0.04 2.99 2.84 3k6eA1 ALA 136 H 0.14 0.33 -0.26 -0.55 8.40 8.07 3k6eA1 ALA 136 HA 0.28 0.05 0.43 -0.75 4.34 4.35 3k6eA1 ALA 136 HB3 0.31 0.04 0.08 -0.04 1.41 1.79 3k6eA1 VAL 137 H 0.23 0.49 0.02 -0.55 8.24 8.43 3k6eA1 VAL 137 HA 0.34 -0.03 0.39 -0.75 4.13 4.07 3k6eA1 VAL 137 HB 0.13 0.21 0.16 -0.04 2.12 2.57 3k6eA1 VAL 137 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 3k6eA1 VAL 137 HG23 0.29 0.03 0.05 -0.04 0.95 1.28 3k6eA1 ASN 138 H 0.12 0.51 -0.41 -0.55 8.53 8.20 3k6eA1 ASN 138 HA 0.09 -0.02 0.39 -0.75 4.76 4.46 3k6eA1 ASN 138 HB2 0.06 0.06 0.11 -0.04 2.88 3.06 3k6eA1 ASN 138 HB3 0.06 0.14 0.13 -0.04 2.79 3.08 3k6eA1 ASN 138 HD21 -0.12 -0.06 -0.05 -0.04 7.03 6.75 3k6eA1 ASN 138 HD22 -0.03 0.07 -0.11 -0.04 7.74 7.63 3k6eA1 ALA 139 H 0.17 0.53 -0.12 -0.55 8.40 8.43 3k6eA1 ALA 139 HA 0.11 0.03 0.55 -0.75 4.34 4.27 3k6eA1 ALA 139 HB3 0.25 0.00 0.13 -0.04 1.41 1.75 3k6eA1 LEU 140 H -0.00 0.44 -0.27 -0.55 8.37 7.99 3k6eA1 LEU 140 HA -0.69 0.05 0.61 -0.75 4.35 3.56 3k6eA1 LEU 140 HB2 -0.69 -0.03 0.03 -0.04 1.64 0.90 3k6eA1 LEU 140 HB3 -0.11 0.26 0.11 -0.04 1.64 1.86 3k6eA1 LEU 140 HG -0.16 -0.01 -0.18 -0.04 1.64 1.25 3k6eA1 LEU 140 HD13 -0.42 -0.02 0.02 -0.04 0.93 0.48 3k6eA1 LEU 140 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 3k6eA1 LEU 141 H 0.03 0.39 -0.29 -0.55 8.37 7.96 3k6eA1 LEU 141 HA -0.07 0.03 0.43 -0.75 4.35 3.99 3k6eA1 LEU 141 HB2 0.14 0.22 0.14 -0.04 1.64 2.09 3k6eA1 LEU 141 HB3 -0.03 -0.07 0.11 -0.04 1.64 1.61 3k6eA1 LEU 141 HG -0.01 0.08 -0.00 -0.04 1.64 1.67 3k6eA1 LEU 141 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 3k6eA1 LEU 141 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 3k6eA1 HIS 142 H 0.13 0.28 -0.69 -0.55 8.41 7.57 3k6eA1 HIS 142 HA -0.01 0.06 0.76 -0.75 4.63 4.69 3k6eA1 HIS 142 HB2 0.02 0.04 0.15 -0.04 3.26 3.43 3k6eA1 HIS 142 HB3 0.01 -0.05 0.05 -0.04 3.20 3.17 3k6eA1 HIS 142 HD2 0.00 0.11 -0.25 -0.04 6.97 6.79 3k6eA1 HIS 142 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.64 3k6eA1 ASP 143 H -0.01 0.14 -0.10 -0.55 8.40 7.89 3k6eA1 ASP 143 HA 0.05 0.09 0.34 -0.75 4.63 4.36 3k6eA1 ASP 143 HB2 -0.01 0.24 -0.51 -0.04 2.71 2.39 3k6eA1 ASP 143 HB3 -0.02 -0.03 -0.04 -0.04 2.70 2.57