============================================================================= 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. PHE 14 1.000 -41.760 24.562 -25.175 -99.200 -91.000 PHE 35 1.000 -43.784 25.217 -17.452 -99.200 -91.000 PHE 69 1.000 -40.798 42.038 -1.432 -99.200 -91.000 PHE 75 1.000 -30.169 36.151 -7.000 -99.200 -91.000 HIS 78 0.900 -23.053 40.545 -5.605 -99.200 -91.000 TRP 79 1.040 -28.444 40.487 -13.523 -99.200 -91.000 TRP6 79 1.020 -26.894 42.265 -13.475 -99.200 -91.000 HIS 80 0.900 -22.569 39.789 -11.909 -99.200 -91.000 PHE 82 1.000 -26.862 31.978 -9.251 -99.200 -91.000 HIS 85 0.900 -33.960 41.041 -13.607 -99.200 -91.000 PHE 86 1.000 -35.151 36.293 -6.578 -99.200 -91.000 PHE 88 1.000 -44.718 41.730 -4.555 -99.200 -91.000 TYR 98 0.840 -39.134 39.973 -13.442 -99.200 -91.000 PHE 111 1.000 -39.038 28.814 -25.173 -99.200 -91.000 HIS 121 0.900 -31.365 29.058 -10.882 -99.200 -91.000 PHE 124 1.000 -32.340 26.923 -3.895 -99.200 -91.000 TRP 125 1.040 -34.056 31.590 -5.653 -99.200 -91.000 TRP6 125 1.020 -32.752 32.371 -3.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxyC1 MET 1 HA -0.00 -0.11 0.20 -0.75 4.52 3.86 3kxyC1 MET 1 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 3kxyC1 MET 1 HB3 -0.00 0.00 0.14 -0.04 2.03 2.13 3kxyC1 MET 1 HG2 -0.00 0.02 -0.01 -0.04 2.63 2.60 3kxyC1 MET 1 HG3 -0.00 0.02 -0.13 -0.04 2.56 2.41 3kxyC1 MET 1 HE3 -0.00 0.01 -0.17 -0.04 2.10 1.89 3kxyC1 ASP 2 H -0.00 0.03 0.10 -0.55 8.40 7.98 3kxyC1 ASP 2 HA -0.00 0.26 0.65 -0.75 4.63 4.78 3kxyC1 ASP 2 HB2 -0.00 -0.16 0.22 -0.04 2.71 2.73 3kxyC1 ASP 2 HB3 -0.00 0.15 0.11 -0.04 2.70 2.93 3kxyC1 LEU 3 H -0.00 0.21 0.18 -0.55 8.37 8.21 3kxyC1 LEU 3 HA -0.00 0.17 0.46 -0.75 4.35 4.22 3kxyC1 LEU 3 HB2 0.00 0.11 0.15 -0.04 1.64 1.86 3kxyC1 LEU 3 HB3 -0.00 -0.05 0.14 -0.04 1.64 1.69 3kxyC1 LEU 3 HG -0.00 -0.06 -0.21 -0.04 1.64 1.33 3kxyC1 LEU 3 HD13 0.00 0.01 0.05 -0.04 0.93 0.94 3kxyC1 LEU 3 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 3kxyC1 THR 4 H -0.00 0.10 -0.09 -0.55 8.28 7.74 3kxyC1 THR 4 HA -0.01 0.08 0.40 -0.75 4.39 4.10 3kxyC1 THR 4 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 3kxyC1 THR 4 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.08 3kxyC1 SER 5 H -0.01 0.07 -0.34 -0.55 8.46 7.64 3kxyC1 SER 5 HA -0.01 0.08 0.40 -0.75 4.49 4.21 3kxyC1 SER 5 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 3kxyC1 SER 5 HB3 -0.00 0.14 0.03 -0.04 3.93 4.05 3kxyC1 LYS 6 H -0.01 0.39 -0.25 -0.55 8.42 7.99 3kxyC1 LYS 6 HA -0.01 0.06 0.42 -0.75 4.32 4.03 3kxyC1 LYS 6 HB2 -0.01 0.07 0.17 -0.04 1.87 2.06 3kxyC1 LYS 6 HB3 -0.01 -0.00 0.00 -0.04 1.79 1.74 3kxyC1 LYS 6 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 3kxyC1 LYS 6 HG3 -0.00 0.27 -0.05 -0.04 1.46 1.63 3kxyC1 LYS 6 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.53 3kxyC1 LYS 6 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 3kxyC1 LYS 6 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3kxyC1 LYS 6 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 3kxyC1 VAL 7 H -0.02 0.59 -0.07 -0.55 8.24 8.18 3kxyC1 VAL 7 HA -0.06 0.03 0.42 -0.75 4.13 3.76 3kxyC1 VAL 7 HB -0.03 0.07 0.12 -0.04 2.12 2.24 3kxyC1 VAL 7 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.68 3kxyC1 VAL 7 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 3kxyC1 ASN 8 H -0.02 0.56 -0.17 -0.55 8.53 8.35 3kxyC1 ASN 8 HA -0.03 -0.02 0.49 -0.75 4.76 4.44 3kxyC1 ASN 8 HB2 -0.01 0.11 0.20 -0.04 2.88 3.14 3kxyC1 ASN 8 HB3 -0.01 0.00 0.02 -0.04 2.79 2.77 3kxyC1 ASN 8 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.01 3kxyC1 ASN 8 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 3kxyC1 ARG 9 H -0.02 0.48 -0.24 -0.55 8.46 8.12 3kxyC1 ARG 9 HA -0.01 0.06 0.58 -0.75 4.34 4.22 3kxyC1 ARG 9 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 3kxyC1 ARG 9 HB3 -0.01 0.13 0.17 -0.04 1.80 2.04 3kxyC1 ARG 9 HG2 -0.00 -0.04 -0.19 -0.04 1.67 1.39 3kxyC1 ARG 9 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 3kxyC1 ARG 9 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 3kxyC1 ARG 9 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 3kxyC1 LEU 10 H -0.05 0.49 -0.08 -0.55 8.37 8.19 3kxyC1 LEU 10 HA -0.03 -0.01 0.46 -0.75 4.35 4.01 3kxyC1 LEU 10 HB2 -0.07 0.09 0.10 -0.04 1.64 1.73 3kxyC1 LEU 10 HB3 -0.16 0.14 0.13 -0.04 1.64 1.70 3kxyC1 LEU 10 HG -0.07 -0.10 -0.03 -0.04 1.64 1.41 3kxyC1 LEU 10 HD13 -0.05 0.01 -0.34 -0.04 0.93 0.51 3kxyC1 LEU 10 HD23 -0.47 -0.01 -0.24 -0.04 0.89 0.13 3kxyC1 LEU 11 H -0.10 0.62 -0.16 -0.55 8.37 8.19 3kxyC1 LEU 11 HA -0.11 -0.03 0.41 -0.75 4.35 3.87 3kxyC1 LEU 11 HB2 -0.04 0.16 0.17 -0.04 1.64 1.89 3kxyC1 LEU 11 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.51 3kxyC1 LEU 11 HG -0.16 0.24 -0.02 -0.04 1.64 1.65 3kxyC1 LEU 11 HD13 -0.03 -0.06 -0.21 -0.04 0.93 0.59 3kxyC1 LEU 11 HD23 -0.37 -0.03 -0.12 -0.04 0.89 0.33 3kxyC1 ALA 12 H -0.00 0.37 -0.27 -0.55 8.40 7.95 3kxyC1 ALA 12 HA 0.03 -0.03 0.53 -0.75 4.34 4.11 3kxyC1 ALA 12 HB3 0.01 0.04 0.16 -0.04 1.41 1.58 3kxyC1 GLU 13 H 0.02 0.60 -0.04 -0.55 8.60 8.64 3kxyC1 GLU 13 HA 0.02 0.05 0.48 -0.75 4.29 4.09 3kxyC1 GLU 13 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 3kxyC1 GLU 13 HB3 0.04 0.05 0.16 -0.04 1.99 2.21 3kxyC1 GLU 13 HG2 0.06 -0.01 -0.15 -0.04 2.34 2.19 3kxyC1 GLU 13 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 3kxyC1 PHE 14 H 0.16 0.56 -0.14 -0.55 8.34 8.37 3kxyC1 PHE 14 HA 0.05 0.01 0.46 -0.75 4.62 4.39 3kxyC1 PHE 14 HB2 0.01 -0.04 0.09 -0.04 3.15 3.16 3kxyC1 PHE 14 HB3 -0.06 0.09 0.15 -0.04 3.06 3.20 3kxyC1 PHE 14 HD2 0.15 0.04 -0.08 -0.04 7.28 7.35 3kxyC1 PHE 14 HE2 0.20 -0.00 -0.08 -0.04 7.38 7.46 3kxyC1 PHE 14 HZ 0.28 0.00 -0.08 -0.04 7.32 7.48 3kxyC1 ALA 15 H 0.11 0.60 -0.24 -0.55 8.40 8.33 3kxyC1 ALA 15 HA -0.14 -0.06 0.39 -0.75 4.34 3.76 3kxyC1 ALA 15 HB3 0.03 0.05 -0.08 -0.04 1.41 1.36 3kxyC1 GLY 16 H -0.02 0.45 -0.25 -0.55 8.43 8.06 3kxyC1 GLY 16 HA2 -0.04 0.11 0.39 -0.51 4.01 3.97 3kxyC1 GLY 16 HA3 -0.02 0.02 0.29 -0.51 4.01 3.78 3kxyC1 ARG 17 H -0.10 0.27 -0.39 -0.55 8.46 7.69 3kxyC1 ARG 17 HA -0.04 0.06 0.50 -0.75 4.34 4.10 3kxyC1 ARG 17 HB2 -0.13 0.06 0.13 -0.04 1.90 1.91 3kxyC1 ARG 17 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.70 3kxyC1 ARG 17 HG2 0.00 -0.05 -0.00 -0.04 1.67 1.58 3kxyC1 ARG 17 HG3 0.01 0.50 0.15 -0.04 1.67 2.29 3kxyC1 ARG 17 HD2 0.07 -0.08 -0.09 -0.04 3.22 3.09 3kxyC1 ARG 17 HD3 0.11 -0.04 -0.02 -0.04 3.22 3.22 3kxyC1 ILE 18 H -0.31 0.41 -0.02 -0.55 8.25 7.77 3kxyC1 ILE 18 HA -0.11 0.08 0.54 -0.75 4.18 3.94 3kxyC1 ILE 18 HB -0.13 -0.04 0.07 -0.04 1.89 1.75 3kxyC1 ILE 18 HG12 -0.47 0.19 0.17 -0.04 1.49 1.34 3kxyC1 ILE 18 HG13 -0.17 -0.05 -0.15 -0.04 1.21 0.79 3kxyC1 ILE 18 HG23 -0.49 0.01 0.01 -0.04 0.93 0.41 3kxyC1 ILE 18 HD13 -0.21 -0.03 -0.06 -0.04 0.88 0.54 3kxyC1 GLY 19 H -0.11 0.36 -0.24 -0.55 8.43 7.90 3kxyC1 GLY 19 HA2 -0.04 0.07 0.17 -0.51 4.01 3.69 3kxyC1 GLY 19 HA3 -0.04 0.12 0.71 -0.51 4.01 4.28 3kxyC1 LEU 20 H -0.08 0.28 0.11 -0.55 8.37 8.13 3kxyC1 LEU 20 HA -0.03 0.15 0.78 -0.75 4.35 4.50 3kxyC1 LEU 20 HB2 -0.03 -0.05 0.04 -0.04 1.64 1.56 3kxyC1 LEU 20 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 3kxyC1 LEU 20 HG -0.06 -0.02 -0.09 -0.04 1.64 1.43 3kxyC1 LEU 20 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 3kxyC1 LEU 20 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 3kxyC1 PRO 21 HA -0.01 0.09 0.36 -0.51 4.44 4.37 3kxyC1 PRO 21 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.25 3kxyC1 PRO 21 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 3kxyC1 PRO 21 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 3kxyC1 PRO 21 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 3kxyC1 PRO 21 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 3kxyC1 PRO 21 HD3 -0.02 0.20 0.29 -0.04 3.65 4.08 3kxyC1 SER 22 H -0.00 0.25 -0.06 -0.55 8.46 8.10 3kxyC1 SER 22 HA 0.01 0.15 0.44 -0.75 4.49 4.33 3kxyC1 SER 22 HB2 0.01 -0.06 0.01 -0.04 3.95 3.87 3kxyC1 SER 22 HB3 0.00 0.14 -0.21 -0.04 3.93 3.83 3kxyC1 LEU 23 H 0.02 0.23 -0.04 -0.55 8.37 8.03 3kxyC1 LEU 23 HA 0.04 0.07 0.49 -0.75 4.35 4.19 3kxyC1 LEU 23 HB2 0.09 0.10 -0.11 -0.04 1.64 1.67 3kxyC1 LEU 23 HB3 0.10 0.13 -0.02 -0.04 1.64 1.81 3kxyC1 LEU 23 HG 0.07 -0.07 -0.27 -0.04 1.64 1.33 3kxyC1 LEU 23 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 3kxyC1 LEU 23 HD23 0.30 0.00 -0.09 -0.04 0.89 1.06 3kxyC1 SER 24 H 0.02 0.26 0.10 -0.55 8.46 8.29 3kxyC1 SER 24 HA 0.00 0.15 0.81 -0.75 4.49 4.69 3kxyC1 SER 24 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 3kxyC1 SER 24 HB3 0.00 0.06 -0.08 -0.04 3.93 3.87 3kxyC1 LEU 25 H -0.00 0.09 0.09 -0.55 8.37 8.00 3kxyC1 LEU 25 HA 0.01 0.13 0.37 -0.75 4.35 4.10 3kxyC1 LEU 25 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.64 3kxyC1 LEU 25 HB3 0.00 -0.02 -0.20 -0.04 1.64 1.37 3kxyC1 LEU 25 HG -0.01 -0.04 -0.07 -0.04 1.64 1.48 3kxyC1 LEU 25 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 3kxyC1 LEU 25 HD23 0.01 0.04 -0.21 -0.04 0.89 0.68 3kxyC1 ASP 26 H 0.01 0.44 0.30 -0.55 8.40 8.60 3kxyC1 ASP 26 HA 0.00 0.21 0.66 -0.75 4.63 4.75 3kxyC1 ASP 26 HB2 0.00 -0.06 0.25 -0.04 2.71 2.86 3kxyC1 ASP 26 HB3 0.01 0.15 0.21 -0.04 2.70 3.02 3kxyC1 GLU 27 H 0.00 0.19 0.15 -0.55 8.60 8.40 3kxyC1 GLU 27 HA 0.00 0.15 0.36 -0.75 4.29 4.05 3kxyC1 GLU 27 HB2 -0.00 0.04 0.20 -0.04 2.09 2.29 3kxyC1 GLU 27 HB3 0.00 0.04 0.11 -0.04 1.99 2.09 3kxyC1 GLU 27 HG2 0.00 -0.01 0.01 -0.04 2.34 2.31 3kxyC1 GLU 27 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 3kxyC1 GLU 28 H 0.00 -0.10 -0.63 -0.55 8.60 7.32 3kxyC1 GLU 28 HA -0.00 0.27 0.86 -0.75 4.29 4.66 3kxyC1 GLU 28 HB2 0.00 -0.14 0.04 -0.04 2.09 1.95 3kxyC1 GLU 28 HB3 -0.00 0.06 -0.04 -0.04 1.99 1.96 3kxyC1 GLU 28 HG2 0.00 -0.11 -0.11 -0.04 2.34 2.08 3kxyC1 GLU 28 HG3 0.00 0.03 -0.04 -0.04 2.34 2.29 3kxyC1 GLY 29 H 0.00 0.21 0.14 -0.55 8.43 8.23 3kxyC1 GLY 29 HA2 0.00 -0.64 0.23 -0.51 4.01 3.09 3kxyC1 GLY 29 HA3 0.00 0.23 0.23 -0.51 4.01 3.96 3kxyC1 MET 30 H 0.01 0.05 0.22 -0.55 8.47 8.20 3kxyC1 MET 30 HA 0.02 0.36 1.07 -0.75 4.52 5.22 3kxyC1 MET 30 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.06 3kxyC1 MET 30 HB3 0.02 0.15 0.10 -0.04 2.03 2.25 3kxyC1 MET 30 HG2 0.01 0.09 -0.23 -0.04 2.63 2.46 3kxyC1 MET 30 HG3 0.00 -0.29 -0.41 -0.04 2.56 1.82 3kxyC1 MET 30 HE3 0.00 0.02 -0.12 -0.04 2.10 1.97 3kxyC1 ALA 31 H 0.03 0.53 0.39 -0.55 8.40 8.81 3kxyC1 ALA 31 HA 0.03 0.13 0.73 -0.75 4.34 4.48 3kxyC1 ALA 31 HB3 0.04 0.03 -0.08 -0.04 1.41 1.36 3kxyC1 SER 32 H 0.03 0.25 0.22 -0.55 8.46 8.41 3kxyC1 SER 32 HA 0.06 0.31 1.25 -0.75 4.49 5.36 3kxyC1 SER 32 HB2 0.03 -0.07 -0.10 -0.04 3.95 3.77 3kxyC1 SER 32 HB3 0.02 -0.02 0.07 -0.04 3.93 3.95 3kxyC1 LEU 33 H 0.07 0.76 0.44 -0.55 8.37 9.09 3kxyC1 LEU 33 HA -0.06 0.19 0.91 -0.75 4.35 4.63 3kxyC1 LEU 33 HB2 0.09 -0.03 0.01 -0.04 1.64 1.67 3kxyC1 LEU 33 HB3 -0.39 0.02 0.03 -0.04 1.64 1.26 3kxyC1 LEU 33 HG 0.09 -0.10 -0.44 -0.04 1.64 1.15 3kxyC1 LEU 33 HD13 0.30 0.00 -0.12 -0.04 0.93 1.06 3kxyC1 LEU 33 HD23 0.01 0.04 0.01 -0.04 0.89 0.91 3kxyC1 LEU 34 H -0.23 0.25 0.15 -0.55 8.37 7.98 3kxyC1 LEU 34 HA 0.01 0.22 0.90 -0.75 4.35 4.72 3kxyC1 LEU 34 HB2 -0.02 0.02 -0.16 -0.04 1.64 1.44 3kxyC1 LEU 34 HB3 -0.06 -0.01 0.07 -0.04 1.64 1.60 3kxyC1 LEU 34 HG 0.01 -0.17 -0.41 -0.04 1.64 1.03 3kxyC1 LEU 34 HD13 0.04 0.06 -0.47 -0.04 0.93 0.52 3kxyC1 LEU 34 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 3kxyC1 PHE 35 H 0.24 1.00 0.24 -0.55 8.34 9.27 3kxyC1 PHE 35 HA 0.04 0.14 0.93 -0.75 4.62 4.97 3kxyC1 PHE 35 HB2 0.04 0.07 0.17 -0.04 3.15 3.39 3kxyC1 PHE 35 HB3 0.04 0.03 0.01 -0.04 3.06 3.10 3kxyC1 PHE 35 HD2 0.05 0.10 -0.07 -0.04 7.28 7.32 3kxyC1 PHE 35 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.32 3kxyC1 PHE 35 HZ 0.15 -0.01 -0.12 -0.04 7.32 7.30 3kxyC1 ASP 36 H 0.09 0.23 0.18 -0.55 8.40 8.35 3kxyC1 ASP 36 HA 0.06 0.08 0.33 -0.75 4.63 4.34 3kxyC1 ASP 36 HB2 0.10 0.13 -0.09 -0.04 2.71 2.81 3kxyC1 ASP 36 HB3 0.05 0.05 0.24 -0.04 2.70 3.00 3kxyC1 GLU 37 H 0.03 0.09 -0.43 -0.55 8.60 7.74 3kxyC1 GLU 37 HA 0.01 -0.01 0.12 -0.75 4.29 3.66 3kxyC1 GLU 37 HB2 0.02 0.24 -0.09 -0.04 2.09 2.21 3kxyC1 GLU 37 HB3 0.01 -0.00 0.14 -0.04 1.99 2.10 3kxyC1 GLU 37 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.27 3kxyC1 GLU 37 HG3 0.01 -0.10 -0.23 -0.04 2.34 1.98 3kxyC1 GLN 38 H 0.07 0.21 -0.70 -0.55 8.47 7.50 3kxyC1 GLN 38 HA 0.04 0.17 0.91 -0.75 4.36 4.72 3kxyC1 GLN 38 HB2 0.04 0.09 -0.12 -0.04 2.15 2.11 3kxyC1 GLN 38 HB3 0.06 -0.01 0.09 -0.04 2.02 2.11 3kxyC1 GLN 38 HG2 0.03 -0.00 -0.03 -0.04 2.40 2.36 3kxyC1 GLN 38 HG3 0.05 0.01 -0.27 -0.04 2.39 2.14 3kxyC1 GLN 38 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 3kxyC1 GLN 38 HE22 0.03 0.06 -0.02 -0.04 7.69 7.71 3kxyC1 VAL 39 H 0.11 0.47 0.20 -0.55 8.24 8.48 3kxyC1 VAL 39 HA 0.08 0.21 0.76 -0.75 4.13 4.43 3kxyC1 VAL 39 HB 0.14 -0.10 0.18 -0.04 2.12 2.30 3kxyC1 VAL 39 HG13 0.07 0.09 -0.07 -0.04 0.97 1.02 3kxyC1 VAL 39 HG23 0.06 0.03 -0.01 -0.04 0.95 0.99 3kxyC1 GLY 40 H 0.08 0.20 0.27 -0.55 8.43 8.44 3kxyC1 GLY 40 HA2 0.12 0.18 0.96 -0.51 4.01 4.77 3kxyC1 GLY 40 HA3 0.08 0.01 0.37 -0.51 4.01 3.96 3kxyC1 VAL 41 H 0.16 0.72 0.41 -0.55 8.24 8.97 3kxyC1 VAL 41 HA 0.11 0.39 1.17 -0.75 4.13 5.05 3kxyC1 VAL 41 HB 0.39 -0.09 0.02 -0.04 2.12 2.41 3kxyC1 VAL 41 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.84 3kxyC1 VAL 41 HG23 0.15 0.01 -0.28 -0.04 0.95 0.79 3kxyC1 THR 42 H 0.08 0.60 0.39 -0.55 8.28 8.80 3kxyC1 THR 42 HA 0.07 0.26 1.23 -0.75 4.39 5.19 3kxyC1 THR 42 HB 0.05 -0.03 0.08 -0.04 4.32 4.39 3kxyC1 THR 42 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 3kxyC1 LEU 43 H 0.07 0.74 0.41 -0.55 8.37 9.04 3kxyC1 LEU 43 HA 0.07 0.40 1.04 -0.75 4.35 5.10 3kxyC1 LEU 43 HB2 0.07 -0.11 0.14 -0.04 1.64 1.70 3kxyC1 LEU 43 HB3 0.09 -0.01 -0.00 -0.04 1.64 1.68 3kxyC1 LEU 43 HG 0.13 -0.01 -0.15 -0.04 1.64 1.57 3kxyC1 LEU 43 HD13 0.18 -0.01 -0.13 -0.04 0.93 0.93 3kxyC1 LEU 43 HD23 0.16 0.02 -0.13 -0.04 0.89 0.90 3kxyC1 LEU 44 H 0.03 0.63 0.25 -0.55 8.37 8.74 3kxyC1 LEU 44 HA 0.01 0.20 0.98 -0.75 4.35 4.78 3kxyC1 LEU 44 HB2 -0.01 -0.05 0.12 -0.04 1.64 1.66 3kxyC1 LEU 44 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.56 3kxyC1 LEU 44 HG 0.01 0.05 -0.30 -0.04 1.64 1.35 3kxyC1 LEU 44 HD13 0.01 -0.04 -0.39 -0.04 0.93 0.46 3kxyC1 LEU 44 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.70 3kxyC1 LEU 45 H 0.01 0.42 0.21 -0.55 8.37 8.46 3kxyC1 LEU 45 HA 0.01 0.13 0.84 -0.75 4.35 4.57 3kxyC1 LEU 45 HB2 0.01 0.01 0.07 -0.04 1.64 1.68 3kxyC1 LEU 45 HB3 0.00 0.04 0.23 -0.04 1.64 1.87 3kxyC1 LEU 45 HG 0.00 -0.13 -0.31 -0.04 1.64 1.17 3kxyC1 LEU 45 HD13 0.01 0.06 -0.17 -0.04 0.93 0.79 3kxyC1 LEU 45 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 3kxyC1 LEU 46 H 0.01 0.84 0.37 -0.55 8.37 9.04 3kxyC1 LEU 46 HA -0.00 0.16 0.89 -0.75 4.35 4.64 3kxyC1 LEU 46 HB2 0.00 0.00 0.24 -0.04 1.64 1.85 3kxyC1 LEU 46 HB3 -0.00 -0.09 0.11 -0.04 1.64 1.62 3kxyC1 LEU 46 HG -0.00 0.09 -0.07 -0.04 1.64 1.61 3kxyC1 LEU 46 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 3kxyC1 LEU 46 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 3kxyC1 ALA 47 H 0.00 0.35 -0.02 -0.55 8.40 8.18 3kxyC1 ALA 47 HA 0.00 0.03 0.26 -0.75 4.34 3.88 3kxyC1 ALA 47 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 3kxyC1 GLU 48 H -0.00 0.11 -0.05 -0.55 8.60 8.12 3kxyC1 GLU 48 HA 0.00 0.09 0.40 -0.75 4.29 4.03 3kxyC1 GLU 48 HB2 -0.00 0.07 0.06 -0.04 2.09 2.18 3kxyC1 GLU 48 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.06 3kxyC1 GLU 48 HG2 -0.00 0.05 -0.11 -0.04 2.34 2.24 3kxyC1 GLU 48 HG3 -0.00 0.06 -0.02 -0.04 2.34 2.34 3kxyC1 ARG 49 H 0.00 0.06 -0.35 -0.55 8.46 7.62 3kxyC1 ARG 49 HA 0.00 0.19 0.68 -0.75 4.34 4.47 3kxyC1 ARG 49 HB2 0.00 -0.02 0.03 -0.04 1.90 1.87 3kxyC1 ARG 49 HB3 0.00 0.02 0.10 -0.04 1.80 1.89 3kxyC1 ARG 49 HG2 -0.00 0.07 -0.06 -0.04 1.67 1.63 3kxyC1 ARG 49 HG3 -0.00 -0.12 -0.09 -0.04 1.67 1.42 3kxyC1 ARG 49 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 3kxyC1 ARG 49 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 3kxyC1 GLU 50 H 0.01 0.29 -0.27 -0.55 8.60 8.07 3kxyC1 GLU 50 HA 0.01 -0.01 0.34 -0.75 4.29 3.87 3kxyC1 GLU 50 HB2 0.01 0.16 -0.09 -0.04 2.09 2.13 3kxyC1 GLU 50 HB3 0.01 -0.18 0.25 -0.04 1.99 2.03 3kxyC1 GLU 50 HG2 0.01 -0.01 0.07 -0.04 2.34 2.36 3kxyC1 GLU 50 HG3 0.01 0.13 -0.19 -0.04 2.34 2.24 3kxyC1 ARG 51 H 0.01 0.33 -0.02 -0.55 8.46 8.23 3kxyC1 ARG 51 HA 0.03 0.17 0.95 -0.75 4.34 4.74 3kxyC1 ARG 51 HB2 0.02 -0.06 -0.08 -0.04 1.90 1.74 3kxyC1 ARG 51 HB3 0.03 -0.00 -0.06 -0.04 1.80 1.72 3kxyC1 ARG 51 HG2 0.02 0.15 -0.47 -0.04 1.67 1.33 3kxyC1 ARG 51 HG3 0.01 -0.03 -0.28 -0.04 1.67 1.33 3kxyC1 ARG 51 HD2 0.03 -0.04 -0.08 -0.04 3.22 3.10 3kxyC1 ARG 51 HD3 0.02 0.04 -0.05 -0.04 3.22 3.19 3kxyC1 LEU 52 H 0.04 0.73 0.27 -0.55 8.37 8.86 3kxyC1 LEU 52 HA 0.03 0.13 1.03 -0.75 4.35 4.79 3kxyC1 LEU 52 HB2 0.04 -0.04 -0.05 -0.04 1.64 1.55 3kxyC1 LEU 52 HB3 0.07 0.02 0.13 -0.04 1.64 1.81 3kxyC1 LEU 52 HG 0.10 0.09 -0.36 -0.04 1.64 1.42 3kxyC1 LEU 52 HD13 0.04 -0.01 -0.21 -0.04 0.93 0.71 3kxyC1 LEU 52 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.86 3kxyC1 LEU 53 H 0.02 0.70 0.28 -0.55 8.37 8.82 3kxyC1 LEU 53 HA 0.03 0.19 0.88 -0.75 4.35 4.70 3kxyC1 LEU 53 HB2 -0.01 -0.07 0.17 -0.04 1.64 1.68 3kxyC1 LEU 53 HB3 -0.03 0.08 0.06 -0.04 1.64 1.71 3kxyC1 LEU 53 HG -0.00 0.04 0.01 -0.04 1.64 1.65 3kxyC1 LEU 53 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.78 3kxyC1 LEU 53 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 3kxyC1 LEU 54 H 0.04 0.93 0.45 -0.55 8.37 9.24 3kxyC1 LEU 54 HA 0.05 0.24 0.97 -0.75 4.35 4.86 3kxyC1 LEU 54 HB2 0.00 -0.03 0.04 -0.04 1.64 1.61 3kxyC1 LEU 54 HB3 -0.01 -0.00 -0.04 -0.04 1.64 1.54 3kxyC1 LEU 54 HG 0.04 0.02 -0.19 -0.04 1.64 1.46 3kxyC1 LEU 54 HD13 0.03 -0.05 -0.38 -0.04 0.93 0.50 3kxyC1 LEU 54 HD23 -0.20 0.00 -0.17 -0.04 0.89 0.48 3kxyC1 GLU 55 H 0.06 0.38 0.29 -0.55 8.60 8.79 3kxyC1 GLU 55 HA 0.17 0.42 1.12 -0.75 4.29 5.24 3kxyC1 GLU 55 HB2 0.10 -0.06 0.10 -0.04 2.09 2.19 3kxyC1 GLU 55 HB3 0.25 -0.00 -0.02 -0.04 1.99 2.18 3kxyC1 GLU 55 HG2 0.14 0.08 -0.12 -0.04 2.34 2.39 3kxyC1 GLU 55 HG3 0.03 -0.09 -0.54 -0.04 2.34 1.71 3kxyC1 ALA 56 H 0.00 0.50 0.34 -0.55 8.40 8.69 3kxyC1 ALA 56 HA 0.06 0.38 1.23 -0.75 4.34 5.25 3kxyC1 ALA 56 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.34 3kxyC1 ASP 57 H 0.05 0.55 0.32 -0.55 8.40 8.78 3kxyC1 ASP 57 HA 0.02 0.12 0.76 -0.75 4.63 4.78 3kxyC1 ASP 57 HB2 0.05 -0.13 0.25 -0.04 2.71 2.84 3kxyC1 ASP 57 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 3kxyC1 VAL 58 H 0.04 0.62 0.30 -0.55 8.24 8.65 3kxyC1 VAL 58 HA 0.07 0.18 0.72 -0.75 4.13 4.35 3kxyC1 VAL 58 HB 0.08 -0.06 -0.01 -0.04 2.12 2.09 3kxyC1 VAL 58 HG13 0.19 0.05 -0.25 -0.04 0.97 0.92 3kxyC1 VAL 58 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.82 3kxyC1 VAL 59 H 0.06 0.21 0.25 -0.55 8.24 8.20 3kxyC1 VAL 59 HA 0.04 0.17 0.64 -0.75 4.13 4.22 3kxyC1 VAL 59 HB 0.04 0.13 -0.26 -0.04 2.12 1.99 3kxyC1 VAL 59 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 3kxyC1 VAL 59 HG23 0.01 0.04 0.09 -0.04 0.95 1.04 3kxyC1 GLY 60 H 0.03 0.20 0.18 -0.55 8.43 8.29 3kxyC1 GLY 60 HA2 0.09 0.25 0.86 -0.51 4.01 4.70 3kxyC1 GLY 60 HA3 0.05 0.04 0.40 -0.51 4.01 3.99 3kxyC1 ILE 61 H 0.18 0.76 0.39 -0.55 8.25 9.04 3kxyC1 ILE 61 HA 0.04 0.06 0.36 -0.75 4.18 3.88 3kxyC1 ILE 61 HB 0.37 -0.01 0.08 -0.04 1.89 2.29 3kxyC1 ILE 61 HG12 0.08 0.05 0.08 -0.04 1.49 1.66 3kxyC1 ILE 61 HG13 0.06 -0.03 0.08 -0.04 1.21 1.27 3kxyC1 ILE 61 HG23 0.20 0.03 -0.02 -0.04 0.93 1.11 3kxyC1 ILE 61 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.90 3kxyC1 ASP 62 H 0.06 0.07 -0.38 -0.55 8.40 7.61 3kxyC1 ASP 62 HA 0.03 0.11 0.44 -0.75 4.63 4.46 3kxyC1 ASP 62 HB2 0.02 0.03 0.07 -0.04 2.71 2.80 3kxyC1 ASP 62 HB3 0.04 0.00 0.08 -0.04 2.70 2.78 3kxyC1 VAL 63 H 0.01 0.34 -0.34 -0.55 8.24 7.71 3kxyC1 VAL 63 HA -0.00 0.21 0.93 -0.75 4.13 4.52 3kxyC1 VAL 63 HB -0.01 -0.04 0.21 -0.04 2.12 2.24 3kxyC1 VAL 63 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3kxyC1 VAL 63 HG23 -0.00 0.04 -0.01 -0.04 0.95 0.94 3kxyC1 LEU 64 H -0.02 0.32 -0.21 -0.55 8.37 7.92 3kxyC1 LEU 64 HA -0.06 0.15 0.83 -0.75 4.35 4.52 3kxyC1 LEU 64 HB2 -0.09 0.04 0.11 -0.04 1.64 1.66 3kxyC1 LEU 64 HB3 -0.16 0.01 0.00 -0.04 1.64 1.45 3kxyC1 LEU 64 HG -0.05 0.12 -0.12 -0.04 1.64 1.54 3kxyC1 LEU 64 HD13 -0.24 -0.04 -0.14 -0.04 0.93 0.46 3kxyC1 LEU 64 HD23 -0.09 0.02 -0.27 -0.04 0.89 0.51 3kxyC1 GLY 65 H -0.06 0.22 0.13 -0.55 8.43 8.17 3kxyC1 GLY 65 HA2 -0.03 0.09 0.48 -0.51 4.01 4.04 3kxyC1 GLY 65 HA3 -0.04 0.07 0.36 -0.51 4.01 3.89 3kxyC1 GLU 66 H -0.02 0.11 0.13 -0.55 8.60 8.28 3kxyC1 GLU 66 HA -0.01 0.06 0.49 -0.75 4.29 4.08 3kxyC1 GLU 66 HB2 -0.01 0.03 0.14 -0.04 2.09 2.20 3kxyC1 GLU 66 HB3 -0.01 0.04 0.00 -0.04 1.99 1.98 3kxyC1 GLU 66 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 3kxyC1 GLU 66 HG3 -0.00 -0.12 0.10 -0.04 2.34 2.28 3kxyC1 GLY 67 H 0.00 0.11 0.17 -0.55 8.43 8.17 3kxyC1 GLY 67 HA2 0.01 -0.07 0.37 -0.51 4.01 3.81 3kxyC1 GLY 67 HA3 -0.01 0.12 0.37 -0.51 4.01 3.99 3kxyC1 ILE 68 H -0.07 0.07 -0.01 -0.55 8.25 7.69 3kxyC1 ILE 68 HA -0.14 0.28 0.81 -0.75 4.18 4.38 3kxyC1 ILE 68 HB -0.18 0.21 -0.17 -0.04 1.89 1.71 3kxyC1 ILE 68 HG12 -0.29 0.04 -0.05 -0.04 1.49 1.15 3kxyC1 ILE 68 HG13 -0.39 -0.11 -0.03 -0.04 1.21 0.64 3kxyC1 ILE 68 HG23 -0.57 -0.02 -0.10 -0.04 0.93 0.19 3kxyC1 ILE 68 HD13 -0.14 0.03 0.03 -0.04 0.88 0.76 3kxyC1 PHE 69 H 0.00 0.06 0.09 -0.55 8.34 7.94 3kxyC1 PHE 69 HA -0.17 0.16 0.52 -0.75 4.62 4.38 3kxyC1 PHE 69 HB2 -0.12 -0.02 0.07 -0.04 3.15 3.04 3kxyC1 PHE 69 HB3 -0.12 0.06 0.02 -0.04 3.06 2.98 3kxyC1 PHE 69 HD2 -0.18 -0.02 -0.00 -0.04 7.28 7.04 3kxyC1 PHE 69 HE2 -0.36 0.04 -0.07 -0.04 7.38 6.96 3kxyC1 PHE 69 HZ -1.40 -0.00 -0.10 -0.04 7.32 5.78 3kxyC1 ARG 70 H 0.02 0.05 -0.39 -0.55 8.46 7.58 3kxyC1 ARG 70 HA 0.04 0.14 0.49 -0.75 4.34 4.25 3kxyC1 ARG 70 HB2 0.02 -0.03 0.02 -0.04 1.90 1.87 3kxyC1 ARG 70 HB3 0.01 0.11 -0.04 -0.04 1.80 1.84 3kxyC1 ARG 70 HG2 0.02 0.05 -0.16 -0.04 1.67 1.54 3kxyC1 ARG 70 HG3 0.03 -0.00 0.03 -0.04 1.67 1.68 3kxyC1 ARG 70 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 3kxyC1 ARG 70 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 3kxyC1 GLN 71 H -0.05 0.20 -0.30 -0.55 8.47 7.77 3kxyC1 GLN 71 HA 0.02 0.09 0.50 -0.75 4.36 4.21 3kxyC1 GLN 71 HB2 -0.11 0.14 0.09 -0.04 2.15 2.23 3kxyC1 GLN 71 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 3kxyC1 GLN 71 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 3kxyC1 GLN 71 HG3 -0.02 0.04 0.09 -0.04 2.39 2.46 3kxyC1 GLN 71 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 3kxyC1 GLN 71 HE22 -0.00 -0.01 0.07 -0.04 7.69 7.70 3kxyC1 LEU 72 H -0.16 0.25 -0.34 -0.55 8.37 7.58 3kxyC1 LEU 72 HA -0.33 0.08 0.47 -0.75 4.35 3.82 3kxyC1 LEU 72 HB2 -0.15 0.06 0.07 -0.04 1.64 1.58 3kxyC1 LEU 72 HB3 -0.33 -0.03 0.04 -0.04 1.64 1.27 3kxyC1 LEU 72 HG -0.52 0.32 0.09 -0.04 1.64 1.49 3kxyC1 LEU 72 HD13 -0.60 -0.02 -0.04 -0.04 0.93 0.24 3kxyC1 LEU 72 HD23 -1.60 -0.01 -0.05 -0.04 0.89 -0.80 3kxyC1 ALA 73 H 0.02 0.28 -0.41 -0.55 8.40 7.75 3kxyC1 ALA 73 HA 0.09 0.07 0.51 -0.75 4.34 4.25 3kxyC1 ALA 73 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 3kxyC1 SER 74 H 0.08 0.30 -0.29 -0.55 8.46 8.00 3kxyC1 SER 74 HA 0.11 0.07 0.55 -0.75 4.49 4.47 3kxyC1 SER 74 HB2 0.13 0.14 0.16 -0.04 3.95 4.34 3kxyC1 SER 74 HB3 0.16 -0.02 0.03 -0.04 3.93 4.05 3kxyC1 PHE 75 H 0.25 0.51 -0.08 -0.55 8.34 8.47 3kxyC1 PHE 75 HA 0.23 0.04 0.39 -0.75 4.62 4.53 3kxyC1 PHE 75 HB2 0.05 0.04 0.11 -0.04 3.15 3.31 3kxyC1 PHE 75 HB3 0.06 0.06 0.14 -0.04 3.06 3.28 3kxyC1 PHE 75 HD2 0.29 -0.01 -0.17 -0.04 7.28 7.35 3kxyC1 PHE 75 HE2 0.10 0.11 -0.06 -0.04 7.38 7.49 3kxyC1 PHE 75 HZ -0.06 -0.00 -0.05 -0.04 7.32 7.16 3kxyC1 ASN 76 H 0.31 0.38 -0.41 -0.55 8.53 8.26 3kxyC1 ASN 76 HA 0.38 0.01 0.46 -0.75 4.76 4.85 3kxyC1 ASN 76 HB2 0.14 0.14 0.15 -0.04 2.88 3.28 3kxyC1 ASN 76 HB3 0.05 -0.04 0.08 -0.04 2.79 2.84 3kxyC1 ASN 76 HD21 0.24 0.15 0.10 -0.04 7.03 7.47 3kxyC1 ASN 76 HD22 0.14 -0.04 0.05 -0.04 7.74 7.85 3kxyC1 ARG 77 H 0.11 0.36 -0.48 -0.55 8.46 7.90 3kxyC1 ARG 77 HA 0.08 0.02 0.55 -0.75 4.34 4.23 3kxyC1 ARG 77 HB2 -0.02 -0.01 0.16 -0.04 1.90 1.98 3kxyC1 ARG 77 HB3 -0.11 0.29 0.19 -0.04 1.80 2.13 3kxyC1 ARG 77 HG2 -0.73 -0.01 -0.18 -0.04 1.67 0.71 3kxyC1 ARG 77 HG3 -0.10 -0.05 0.09 -0.04 1.67 1.57 3kxyC1 ARG 77 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.16 3kxyC1 ARG 77 HD3 -0.04 0.03 0.03 -0.04 3.22 3.19 3kxyC1 HIS 78 H 0.06 0.41 -0.27 -0.55 8.41 8.06 3kxyC1 HIS 78 HA -0.25 0.13 0.86 -0.75 4.63 4.62 3kxyC1 HIS 78 HB2 -0.17 0.07 0.15 -0.04 3.26 3.27 3kxyC1 HIS 78 HB3 -0.27 -0.06 0.19 -0.04 3.20 3.02 3kxyC1 HIS 78 HD2 0.04 0.15 -0.02 -0.04 6.97 7.10 3kxyC1 HIS 78 HE1 0.06 -0.02 -0.03 -0.04 7.75 7.71 3kxyC1 TRP 79 H 0.58 0.36 -0.40 -0.55 7.97 7.96 3kxyC1 TRP 79 HA -0.29 0.15 0.44 -0.75 4.62 4.16 3kxyC1 TRP 79 HB2 0.16 0.27 0.14 -0.04 3.23 3.75 3kxyC1 TRP 79 HB3 0.05 0.17 0.22 -0.04 3.23 3.63 3kxyC1 TRP 79 HD1 0.17 -0.06 -0.36 -0.04 7.22 6.93 3kxyC1 TRP 79 HE1 0.06 -0.02 -0.12 -0.04 10.20 10.08 3kxyC1 TRP 79 HE3 0.05 0.18 -0.06 -0.04 7.59 7.72 3kxyC1 TRP 79 HZ2 0.01 -0.03 -0.02 -0.04 7.44 7.36 3kxyC1 TRP 79 HZ3 0.08 0.07 0.07 -0.04 7.13 7.31 3kxyC1 TRP 79 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.14 3kxyC1 HIS 80 H -1.11 0.18 -0.31 -0.55 8.41 6.63 3kxyC1 HIS 80 HA -1.06 0.02 0.36 -0.75 4.63 3.20 3kxyC1 HIS 80 HB2 -0.61 0.02 0.07 -0.04 3.26 2.71 3kxyC1 HIS 80 HB3 -1.63 0.01 0.08 -0.04 3.20 1.62 3kxyC1 HIS 80 HD2 -0.60 0.07 0.05 -0.04 6.97 6.45 3kxyC1 HIS 80 HE1 -0.07 -0.00 -0.01 -0.04 7.75 7.62 3kxyC1 ARG 81 H -0.60 0.41 -0.51 -0.55 8.46 7.21 3kxyC1 ARG 81 HA -0.34 0.07 0.51 -0.75 4.34 3.82 3kxyC1 ARG 81 HB2 -0.41 0.12 0.07 -0.04 1.90 1.65 3kxyC1 ARG 81 HB3 -0.65 -0.03 0.10 -0.04 1.80 1.18 3kxyC1 ARG 81 HG2 -0.26 -0.04 0.02 -0.04 1.67 1.35 3kxyC1 ARG 81 HG3 -0.58 -0.02 0.04 -0.04 1.67 1.07 3kxyC1 ARG 81 HD2 -0.15 0.07 0.07 -0.04 3.22 3.17 3kxyC1 ARG 81 HD3 -0.18 -0.03 0.03 -0.04 3.22 3.00 3kxyC1 PHE 82 H -0.08 0.36 -0.13 -0.55 8.34 7.94 3kxyC1 PHE 82 HA -0.04 0.20 0.85 -0.75 4.62 4.87 3kxyC1 PHE 82 HB2 0.08 0.04 0.03 -0.04 3.15 3.26 3kxyC1 PHE 82 HB3 -0.12 -0.03 0.06 -0.04 3.06 2.93 3kxyC1 PHE 82 HD2 0.06 0.02 -0.03 -0.04 7.28 7.29 3kxyC1 PHE 82 HE2 0.10 -0.01 -0.04 -0.04 7.38 7.39 3kxyC1 PHE 82 HZ 0.12 -0.02 -0.04 -0.04 7.32 7.34 3kxyC1 ASP 83 H -0.10 0.13 0.10 -0.55 8.40 7.99 3kxyC1 ASP 83 HA 0.04 -0.04 0.30 -0.75 4.63 4.17 3kxyC1 ASP 83 HB2 0.03 0.22 -0.01 -0.04 2.71 2.91 3kxyC1 ASP 83 HB3 0.08 -0.08 0.31 -0.04 2.70 2.97 3kxyC1 LEU 84 H 0.31 0.33 -0.00 -0.55 8.37 8.46 3kxyC1 LEU 84 HA 0.17 0.38 0.81 -0.75 4.35 4.96 3kxyC1 LEU 84 HB2 0.09 -0.06 -0.08 -0.04 1.64 1.55 3kxyC1 LEU 84 HB3 -0.11 -0.08 -0.04 -0.04 1.64 1.37 3kxyC1 LEU 84 HG -0.00 0.24 -0.64 -0.04 1.64 1.20 3kxyC1 LEU 84 HD13 -0.41 -0.03 -0.12 -0.04 0.93 0.33 3kxyC1 LEU 84 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.81 3kxyC1 HIS 85 H -0.07 0.37 0.33 -0.55 8.41 8.49 3kxyC1 HIS 85 HA 0.24 0.17 0.76 -0.75 4.63 5.04 3kxyC1 HIS 85 HB2 0.06 0.01 0.17 -0.04 3.26 3.46 3kxyC1 HIS 85 HB3 0.06 0.02 -0.07 -0.04 3.20 3.17 3kxyC1 HIS 85 HD2 0.13 0.14 -0.15 -0.04 6.97 7.04 3kxyC1 HIS 85 HE1 0.06 -0.03 -0.13 -0.04 7.75 7.62 3kxyC1 PHE 86 H 0.29 0.14 0.19 -0.55 8.34 8.40 3kxyC1 PHE 86 HA -0.37 0.34 0.87 -0.75 4.62 4.71 3kxyC1 PHE 86 HB2 -0.10 -0.00 0.14 -0.04 3.15 3.14 3kxyC1 PHE 86 HB3 -0.17 0.02 0.08 -0.04 3.06 2.95 3kxyC1 PHE 86 HD2 -0.35 0.02 0.01 -0.04 7.28 6.91 3kxyC1 PHE 86 HE2 -1.61 0.01 -0.09 -0.04 7.38 5.64 3kxyC1 PHE 86 HZ -3.16 0.02 -0.07 -0.04 7.32 4.07 3kxyC1 GLY 87 H -0.24 0.59 0.42 -0.55 8.43 8.65 3kxyC1 GLY 87 HA2 0.22 0.16 0.65 -0.51 4.01 4.52 3kxyC1 GLY 87 HA3 0.20 0.01 0.32 -0.51 4.01 4.03 3kxyC1 PHE 88 H 0.27 0.24 0.13 -0.55 8.34 8.44 3kxyC1 PHE 88 HA 0.11 0.24 0.84 -0.75 4.62 5.05 3kxyC1 PHE 88 HB2 0.26 0.06 -0.25 -0.04 3.15 3.18 3kxyC1 PHE 88 HB3 0.04 -0.02 -0.02 -0.04 3.06 3.02 3kxyC1 PHE 88 HD2 0.08 0.01 -0.26 -0.04 7.28 7.07 3kxyC1 PHE 88 HE2 0.08 0.03 -0.30 -0.04 7.38 7.15 3kxyC1 PHE 88 HZ 0.10 0.03 -0.11 -0.04 7.32 7.30 3kxyC1 ASP 89 H -0.48 0.65 0.14 -0.55 8.40 8.16 3kxyC1 ASP 89 HA -0.17 0.16 0.88 -0.75 4.63 4.75 3kxyC1 ASP 89 HB2 -0.09 0.12 0.04 -0.04 2.71 2.74 3kxyC1 ASP 89 HB3 -0.22 -0.11 0.21 -0.04 2.70 2.53 3kxyC1 GLU 90 H -0.16 0.28 0.11 -0.55 8.60 8.29 3kxyC1 GLU 90 HA -0.14 0.09 0.27 -0.75 4.29 3.75 3kxyC1 GLU 90 HB2 0.05 0.04 0.09 -0.04 2.09 2.23 3kxyC1 GLU 90 HB3 -0.01 0.01 0.05 -0.04 1.99 1.99 3kxyC1 GLU 90 HG2 0.04 0.02 -0.00 -0.04 2.34 2.36 3kxyC1 GLU 90 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 3kxyC1 LEU 91 H -0.12 -0.02 -0.35 -0.55 8.37 7.33 3kxyC1 LEU 91 HA -0.03 0.21 0.58 -0.75 4.35 4.36 3kxyC1 LEU 91 HB2 -0.05 -0.08 0.06 -0.04 1.64 1.53 3kxyC1 LEU 91 HB3 -0.03 0.08 -0.04 -0.04 1.64 1.61 3kxyC1 LEU 91 HG -0.03 -0.09 -0.04 -0.04 1.64 1.44 3kxyC1 LEU 91 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.87 3kxyC1 LEU 91 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 3kxyC1 THR 92 H -0.11 0.00 -0.04 -0.55 8.28 7.59 3kxyC1 THR 92 HA -0.03 0.22 0.69 -0.75 4.39 4.52 3kxyC1 THR 92 HB -0.02 0.06 0.09 -0.04 4.32 4.41 3kxyC1 THR 92 HG23 -0.02 -0.00 -0.04 -0.04 1.22 1.12 3kxyC1 GLY 93 H -0.18 0.15 -0.45 -0.55 8.43 7.41 3kxyC1 GLY 93 HA2 -0.04 0.04 0.23 -0.51 4.01 3.73 3kxyC1 GLY 93 HA3 0.08 0.03 0.34 -0.51 4.01 3.95 3kxyC1 LYS 94 H -0.29 0.13 -0.11 -0.55 8.42 7.59 3kxyC1 LYS 94 HA 0.11 0.23 1.14 -0.75 4.32 5.04 3kxyC1 LYS 94 HB2 -0.04 -0.12 -0.05 -0.04 1.87 1.61 3kxyC1 LYS 94 HB3 0.01 0.08 -0.09 -0.04 1.79 1.75 3kxyC1 LYS 94 HG2 0.04 -0.01 -0.28 -0.04 1.46 1.17 3kxyC1 LYS 94 HG3 0.01 0.18 -0.28 -0.04 1.46 1.33 3kxyC1 LYS 94 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 3kxyC1 LYS 94 HD3 0.02 -0.06 -0.09 -0.04 1.68 1.52 3kxyC1 LYS 94 HE2 0.03 0.05 -0.04 -0.04 2.99 2.98 3kxyC1 LYS 94 HE3 0.03 0.02 -0.16 -0.04 2.99 2.83 3kxyC1 VAL 95 H 0.18 0.60 0.35 -0.55 8.24 8.82 3kxyC1 VAL 95 HA 0.35 0.13 0.78 -0.75 4.13 4.64 3kxyC1 VAL 95 HB 0.05 -0.08 0.18 -0.04 2.12 2.23 3kxyC1 VAL 95 HG13 0.02 0.02 -0.01 -0.04 0.97 0.97 3kxyC1 VAL 95 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 3kxyC1 GLN 96 H 0.04 0.55 0.35 -0.55 8.47 8.86 3kxyC1 GLN 96 HA -0.07 0.28 1.10 -0.75 4.36 4.92 3kxyC1 GLN 96 HB2 -0.18 -0.14 -0.15 -0.04 2.15 1.63 3kxyC1 GLN 96 HB3 -0.12 0.08 -0.06 -0.04 2.02 1.87 3kxyC1 GLN 96 HG2 0.01 0.06 -0.27 -0.04 2.40 2.16 3kxyC1 GLN 96 HG3 0.01 0.10 -0.53 -0.04 2.39 1.92 3kxyC1 GLN 96 HE21 0.04 -0.03 -0.14 -0.04 6.97 6.80 3kxyC1 GLN 96 HE22 0.03 0.03 -0.18 -0.04 7.69 7.53 3kxyC1 LEU 97 H -0.20 0.55 0.35 -0.55 8.37 8.52 3kxyC1 LEU 97 HA -0.67 0.25 0.98 -0.75 4.35 4.16 3kxyC1 LEU 97 HB2 -0.18 0.01 0.12 -0.04 1.64 1.54 3kxyC1 LEU 97 HB3 -0.24 0.04 -0.06 -0.04 1.64 1.33 3kxyC1 LEU 97 HG -0.46 -0.04 -0.17 -0.04 1.64 0.92 3kxyC1 LEU 97 HD13 -0.06 0.02 -0.16 -0.04 0.93 0.69 3kxyC1 LEU 97 HD23 -1.26 0.02 -0.16 -0.04 0.89 -0.56 3kxyC1 TYR 98 H -0.45 0.46 0.34 -0.55 8.29 8.09 3kxyC1 TYR 98 HA -0.14 0.32 1.25 -0.75 4.56 5.24 3kxyC1 TYR 98 HB2 -1.12 -0.04 0.12 -0.04 3.06 1.98 3kxyC1 TYR 98 HB3 -0.21 0.00 0.00 -0.04 2.98 2.74 3kxyC1 TYR 98 HD2 -0.30 0.11 -0.14 -0.04 7.15 6.78 3kxyC1 TYR 98 HE2 -0.00 -0.03 -0.15 -0.04 6.85 6.63 3kxyC1 ALA 99 H 0.07 0.70 0.45 -0.55 8.40 9.07 3kxyC1 ALA 99 HA 0.11 0.27 0.91 -0.75 4.34 4.87 3kxyC1 ALA 99 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 3kxyC1 GLN 100 H 0.09 0.34 0.24 -0.55 8.47 8.60 3kxyC1 GLN 100 HA 0.05 0.26 0.85 -0.75 4.36 4.76 3kxyC1 GLN 100 HB2 0.06 -0.05 -0.04 -0.04 2.15 2.07 3kxyC1 GLN 100 HB3 0.08 0.02 -0.19 -0.04 2.02 1.89 3kxyC1 GLN 100 HG2 0.13 0.02 -0.04 -0.04 2.40 2.48 3kxyC1 GLN 100 HG3 0.08 -0.03 -0.28 -0.04 2.39 2.12 3kxyC1 GLN 100 HE21 0.08 0.01 -0.07 -0.04 6.97 6.95 3kxyC1 GLN 100 HE22 0.11 0.00 -0.08 -0.04 7.69 7.69 3kxyC1 ILE 101 H 0.05 0.51 0.26 -0.55 8.25 8.52 3kxyC1 ILE 101 HA 0.05 0.18 0.88 -0.75 4.18 4.53 3kxyC1 ILE 101 HB 0.07 -0.06 0.06 -0.04 1.89 1.92 3kxyC1 ILE 101 HG12 0.04 0.12 -0.11 -0.04 1.49 1.49 3kxyC1 ILE 101 HG13 0.04 -0.05 -0.48 -0.04 1.21 0.69 3kxyC1 ILE 101 HG23 0.06 0.02 -0.24 -0.04 0.93 0.73 3kxyC1 ILE 101 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 3kxyC1 LEU 102 H 0.04 0.18 0.11 -0.55 8.37 8.15 3kxyC1 LEU 102 HA 0.03 0.20 0.75 -0.75 4.35 4.57 3kxyC1 LEU 102 HB2 0.03 -0.07 0.14 -0.04 1.64 1.70 3kxyC1 LEU 102 HB3 0.02 0.02 0.15 -0.04 1.64 1.79 3kxyC1 LEU 102 HG 0.04 0.01 0.06 -0.04 1.64 1.71 3kxyC1 LEU 102 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 3kxyC1 LEU 102 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 3kxyC1 ALA 103 H 0.02 0.80 0.38 -0.55 8.40 9.05 3kxyC1 ALA 103 HA 0.02 0.02 0.34 -0.75 4.34 3.97 3kxyC1 ALA 103 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 3kxyC1 ALA 104 H 0.02 0.08 -0.26 -0.55 8.40 7.70 3kxyC1 ALA 104 HA 0.01 0.10 0.38 -0.75 4.34 4.08 3kxyC1 ALA 104 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3kxyC1 GLN 105 H 0.02 0.31 -0.30 -0.55 8.47 7.96 3kxyC1 GLN 105 HA 0.02 0.21 0.81 -0.75 4.36 4.65 3kxyC1 GLN 105 HB2 0.03 -0.04 0.08 -0.04 2.15 2.17 3kxyC1 GLN 105 HB3 0.03 -0.04 0.14 -0.04 2.02 2.11 3kxyC1 GLN 105 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 3kxyC1 GLN 105 HG3 0.02 0.06 -0.02 -0.04 2.39 2.40 3kxyC1 GLN 105 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.86 3kxyC1 GLN 105 HE22 0.01 0.05 -0.09 -0.04 7.69 7.62 3kxyC1 LEU 106 H 0.03 0.37 -0.38 -0.55 8.37 7.85 3kxyC1 LEU 106 HA 0.05 -0.03 0.39 -0.75 4.35 4.01 3kxyC1 LEU 106 HB2 0.03 0.01 -0.13 -0.04 1.64 1.50 3kxyC1 LEU 106 HB3 0.02 0.12 0.17 -0.04 1.64 1.91 3kxyC1 LEU 106 HG 0.00 -0.02 -0.25 -0.04 1.64 1.34 3kxyC1 LEU 106 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.86 3kxyC1 LEU 106 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 3kxyC1 THR 107 H 0.06 0.18 0.31 -0.55 8.28 8.29 3kxyC1 THR 107 HA 0.03 0.28 0.82 -0.75 4.39 4.76 3kxyC1 THR 107 HB 0.04 -0.07 0.16 -0.04 4.32 4.41 3kxyC1 THR 107 HG23 0.03 0.08 -0.26 -0.04 1.22 1.02 3kxyC1 LEU 108 H 0.04 0.24 0.16 -0.55 8.37 8.27 3kxyC1 LEU 108 HA 0.09 0.11 0.48 -0.75 4.35 4.28 3kxyC1 LEU 108 HB2 0.05 0.06 0.14 -0.04 1.64 1.84 3kxyC1 LEU 108 HB3 0.07 -0.01 0.13 -0.04 1.64 1.79 3kxyC1 LEU 108 HG 0.15 -0.01 -0.20 -0.04 1.64 1.54 3kxyC1 LEU 108 HD13 0.18 0.01 0.04 -0.04 0.93 1.13 3kxyC1 LEU 108 HD23 0.09 0.03 -0.06 -0.04 0.89 0.91 3kxyC1 GLU 109 H 0.07 0.11 -0.05 -0.55 8.60 8.18 3kxyC1 GLU 109 HA 0.09 0.13 0.41 -0.75 4.29 4.16 3kxyC1 GLU 109 HB2 0.05 0.03 0.09 -0.04 2.09 2.22 3kxyC1 GLU 109 HB3 0.05 -0.02 0.05 -0.04 1.99 2.03 3kxyC1 GLU 109 HG2 0.04 0.01 -0.17 -0.04 2.34 2.18 3kxyC1 GLU 109 HG3 0.05 0.02 0.04 -0.04 2.34 2.41 3kxyC1 CYS 110 H 0.07 0.01 -0.34 -0.55 8.50 7.69 3kxyC1 CYS 110 HA 0.04 0.13 0.50 -0.75 4.58 4.49 3kxyC1 CYS 110 HB2 0.04 0.02 0.12 -0.04 2.97 3.12 3kxyC1 CYS 110 HB3 0.07 -0.12 0.21 -0.04 2.97 3.08 3kxyC1 PHE 111 H 0.19 0.64 -0.01 -0.55 8.34 8.61 3kxyC1 PHE 111 HA -0.04 0.02 0.36 -0.75 4.62 4.21 3kxyC1 PHE 111 HB2 -0.05 -0.00 0.06 -0.04 3.15 3.12 3kxyC1 PHE 111 HB3 -0.05 0.08 0.18 -0.04 3.06 3.22 3kxyC1 PHE 111 HD2 -0.19 0.02 -0.12 -0.04 7.28 6.95 3kxyC1 PHE 111 HE2 -1.08 0.01 -0.13 -0.04 7.38 6.14 3kxyC1 PHE 111 HZ -0.37 0.00 -0.13 -0.04 7.32 6.78 3kxyC1 GLU 112 H 0.18 0.53 -0.17 -0.55 8.60 8.59 3kxyC1 GLU 112 HA -0.15 0.01 0.39 -0.75 4.29 3.78 3kxyC1 GLU 112 HB2 0.12 0.08 0.09 -0.04 2.09 2.34 3kxyC1 GLU 112 HB3 0.14 -0.01 0.00 -0.04 1.99 2.08 3kxyC1 GLU 112 HG2 0.47 -0.05 0.01 -0.04 2.34 2.73 3kxyC1 GLU 112 HG3 0.35 0.17 0.10 -0.04 2.34 2.92 3kxyC1 ALA 113 H 0.01 0.39 -0.27 -0.55 8.40 7.98 3kxyC1 ALA 113 HA -0.01 0.01 0.47 -0.75 4.34 4.06 3kxyC1 ALA 113 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 3kxyC1 THR 114 H -0.08 0.65 -0.16 -0.55 8.28 8.15 3kxyC1 THR 114 HA -0.04 0.06 0.45 -0.75 4.39 4.11 3kxyC1 THR 114 HB -0.15 0.06 0.10 -0.04 4.32 4.30 3kxyC1 THR 114 HG23 -0.05 -0.01 -0.15 -0.04 1.22 0.97 3kxyC1 LEU 115 H -0.33 0.65 -0.06 -0.55 8.37 8.08 3kxyC1 LEU 115 HA -0.23 0.00 0.35 -0.75 4.35 3.72 3kxyC1 LEU 115 HB2 -0.77 0.03 0.04 -0.04 1.64 0.90 3kxyC1 LEU 115 HB3 -0.37 0.06 0.10 -0.04 1.64 1.39 3kxyC1 LEU 115 HG -0.28 -0.00 -0.24 -0.04 1.64 1.07 3kxyC1 LEU 115 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.63 3kxyC1 LEU 115 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.69 3kxyC1 ALA 116 H -0.12 0.66 -0.11 -0.55 8.40 8.29 3kxyC1 ALA 116 HA -0.11 -0.00 0.38 -0.75 4.34 3.86 3kxyC1 ALA 116 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 3kxyC1 ASN 117 H -0.03 0.49 -0.23 -0.55 8.53 8.21 3kxyC1 ASN 117 HA 0.07 -0.00 0.47 -0.75 4.76 4.54 3kxyC1 ASN 117 HB2 0.03 0.04 0.15 -0.04 2.88 3.07 3kxyC1 ASN 117 HB3 0.01 0.12 0.16 -0.04 2.79 3.04 3kxyC1 ASN 117 HD21 0.02 0.06 -0.03 -0.04 7.03 7.04 3kxyC1 ASN 117 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 3kxyC1 LEU 118 H -0.05 0.56 -0.21 -0.55 8.37 8.12 3kxyC1 LEU 118 HA -0.01 0.01 0.36 -0.75 4.35 3.96 3kxyC1 LEU 118 HB2 -0.06 0.06 0.06 -0.04 1.64 1.66 3kxyC1 LEU 118 HB3 -0.10 0.15 0.12 -0.04 1.64 1.78 3kxyC1 LEU 118 HG -0.05 -0.02 -0.27 -0.04 1.64 1.26 3kxyC1 LEU 118 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.73 3kxyC1 LEU 118 HD23 -0.04 -0.03 -0.22 -0.04 0.89 0.57 3kxyC1 LEU 119 H -0.08 0.46 -0.36 -0.55 8.37 7.84 3kxyC1 LEU 119 HA -0.06 0.02 0.54 -0.75 4.35 4.09 3kxyC1 LEU 119 HB2 -0.16 0.15 0.15 -0.04 1.64 1.74 3kxyC1 LEU 119 HB3 -0.14 -0.04 -0.03 -0.04 1.64 1.38 3kxyC1 LEU 119 HG -0.35 0.10 -0.05 -0.04 1.64 1.29 3kxyC1 LEU 119 HD13 -0.98 -0.02 -0.09 -0.04 0.93 -0.20 3kxyC1 LEU 119 HD23 -0.28 -0.02 -0.08 -0.04 0.89 0.48 3kxyC1 ASP 120 H -0.01 0.62 0.04 -0.55 8.40 8.50 3kxyC1 ASP 120 HA -0.02 0.01 0.41 -0.75 4.63 4.27 3kxyC1 ASP 120 HB2 0.03 0.14 0.21 -0.04 2.71 3.05 3kxyC1 ASP 120 HB3 -0.11 -0.04 0.00 -0.04 2.70 2.52 3kxyC1 HIS 121 H 0.19 0.49 -0.31 -0.55 8.41 8.24 3kxyC1 HIS 121 HA 0.03 0.05 0.48 -0.75 4.63 4.43 3kxyC1 HIS 121 HB2 0.05 0.12 0.07 -0.04 3.26 3.46 3kxyC1 HIS 121 HB3 0.20 -0.07 -0.06 -0.04 3.20 3.23 3kxyC1 HIS 121 HD2 0.04 -0.05 -0.03 -0.04 6.97 6.89 3kxyC1 HIS 121 HE1 0.14 -0.00 -0.01 -0.04 7.75 7.83 3kxyC1 ALA 122 H 0.13 0.50 -0.10 -0.55 8.40 8.39 3kxyC1 ALA 122 HA 0.19 -0.05 0.40 -0.75 4.34 4.13 3kxyC1 ALA 122 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 3kxyC1 GLU 123 H 0.06 0.72 -0.18 -0.55 8.60 8.66 3kxyC1 GLU 123 HA 0.04 0.06 0.44 -0.75 4.29 4.07 3kxyC1 GLU 123 HB2 0.02 0.11 0.06 -0.04 2.09 2.24 3kxyC1 GLU 123 HB3 0.02 -0.04 0.04 -0.04 1.99 1.96 3kxyC1 GLU 123 HG2 0.03 -0.04 0.01 -0.04 2.34 2.29 3kxyC1 GLU 123 HG3 0.01 0.14 0.05 -0.04 2.34 2.50 3kxyC1 PHE 124 H 0.13 0.27 -0.42 -0.55 8.34 7.76 3kxyC1 PHE 124 HA -0.16 0.08 0.54 -0.75 4.62 4.33 3kxyC1 PHE 124 HB2 -0.27 0.07 0.13 -0.04 3.15 3.04 3kxyC1 PHE 124 HB3 -0.37 0.08 0.25 -0.04 3.06 2.98 3kxyC1 PHE 124 HD2 -1.00 0.00 -0.05 -0.04 7.28 6.19 3kxyC1 PHE 124 HE2 -0.88 -0.02 -0.06 -0.04 7.38 6.39 3kxyC1 PHE 124 HZ -0.38 -0.01 -0.05 -0.04 7.32 6.84 3kxyC1 TRP 125 H 0.24 0.65 0.09 -0.55 7.97 8.40 3kxyC1 TRP 125 HA -0.18 0.02 0.44 -0.75 4.62 4.15 3kxyC1 TRP 125 HB2 0.10 0.09 0.06 -0.04 3.23 3.44 3kxyC1 TRP 125 HB3 0.04 -0.07 -0.00 -0.04 3.23 3.16 3kxyC1 TRP 125 HD1 0.12 0.13 -0.11 -0.04 7.22 7.32 3kxyC1 TRP 125 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.09 3kxyC1 TRP 125 HE3 -0.09 -0.03 -0.00 -0.04 7.59 7.43 3kxyC1 TRP 125 HZ2 0.02 0.01 -0.05 -0.04 7.44 7.38 3kxyC1 TRP 125 HZ3 -0.03 0.01 -0.06 -0.04 7.13 7.02 3kxyC1 TRP 125 HH2 0.14 -0.00 -0.04 -0.04 7.19 7.24 3kxyC1 GLN 126 H 0.12 0.47 -0.37 -0.55 8.47 8.15 3kxyC1 GLN 126 HA 0.05 -0.05 0.37 -0.75 4.36 3.99 3kxyC1 GLN 126 HB2 0.07 0.17 0.21 -0.04 2.15 2.55 3kxyC1 GLN 126 HB3 0.02 0.06 0.10 -0.04 2.02 2.17 3kxyC1 GLN 126 HG2 0.00 -0.05 -0.08 -0.04 2.40 2.24 3kxyC1 GLN 126 HG3 0.03 0.02 0.20 -0.04 2.39 2.59 3kxyC1 GLN 126 HE21 0.03 -0.10 -0.01 -0.04 6.97 6.85 3kxyC1 GLN 126 HE22 0.01 0.08 0.01 -0.04 7.69 7.75 3kxyC1 ARG 127 H -0.14 0.32 -0.52 -0.55 8.46 7.57 3kxyC1 ARG 127 HA -0.09 0.08 0.57 -0.75 4.34 4.15 3kxyC1 ARG 127 HB2 -0.11 0.11 0.14 -0.04 1.90 2.01 3kxyC1 ARG 127 HB3 -0.27 0.06 0.11 -0.04 1.80 1.66 3kxyC1 ARG 127 HG2 -0.13 -0.00 0.09 -0.04 1.67 1.59 3kxyC1 ARG 127 HG3 -0.08 -0.03 0.08 -0.04 1.67 1.61 3kxyC1 ARG 127 HD2 -0.11 -0.02 0.02 -0.04 3.22 3.07 3kxyC1 ARG 127 HD3 -0.06 -0.06 0.02 -0.04 3.22 3.08 3kxyC1 LEU 128 H -0.24 0.09 -0.22 -0.55 8.37 7.45 3kxyC1 LEU 128 HA -0.23 0.18 0.79 -0.75 4.35 4.33 3kxyC1 LEU 128 HB2 -0.89 -0.01 -0.02 -0.04 1.64 0.69 3kxyC1 LEU 128 HB3 -0.47 -0.07 0.09 -0.04 1.64 1.15 3kxyC1 LEU 128 HG -0.10 0.03 -0.24 -0.04 1.64 1.30 3kxyC1 LEU 128 HD13 -0.20 -0.00 0.01 -0.04 0.93 0.70 3kxyC1 LEU 128 HD23 -0.31 -0.03 -0.07 -0.04 0.89 0.44 3kxyC1 LEU 129 H -0.01 0.52 0.09 -0.55 8.37 8.43 3kxyC1 LEU 129 HA -0.00 0.01 0.33 -0.75 4.35 3.93 3kxyC1 LEU 129 HB2 0.00 0.13 0.06 -0.04 1.64 1.79 3kxyC1 LEU 129 HB3 -0.08 -0.14 -0.03 -0.04 1.64 1.35 3kxyC1 LEU 129 HG 0.33 0.04 0.09 -0.04 1.64 2.05 3kxyC1 LEU 129 HD13 -0.20 -0.03 -0.08 -0.04 0.93 0.58 3kxyC1 LEU 129 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 3kxyC1 PRO 130 HA -0.04 0.04 0.38 -0.51 4.44 4.31 3kxyC1 PRO 130 HB2 -0.04 0.15 -0.06 -0.04 2.28 2.29 3kxyC1 PRO 130 HB3 -0.03 -0.09 0.10 -0.04 2.02 1.97 3kxyC1 PRO 130 HG2 -0.04 0.14 0.05 -0.04 2.03 2.14 3kxyC1 PRO 130 HG3 -0.02 -0.10 0.07 -0.04 2.03 1.93 3kxyC1 PRO 130 HD2 -0.06 0.11 -0.67 -0.04 3.68 3.01 3kxyC1 PRO 130 HD3 -0.03 0.05 -0.04 -0.04 3.65 3.59 3kxyC1 CYS 131 H -0.03 0.51 0.36 -0.55 8.50 8.79 3kxyC1 CYS 131 HA -0.03 0.14 0.54 -0.75 4.58 4.47 3kxyC1 CYS 131 HB2 -0.03 -0.15 0.07 -0.04 2.97 2.82 3kxyC1 CYS 131 HB3 -0.02 -0.00 0.02 -0.04 2.97 2.92 3kxyC1 ALA 132 H -0.02 0.06 0.06 -0.55 8.40 7.95 3kxyC1 ALA 132 HA -0.02 0.06 0.56 -0.75 4.34 4.19 3kxyC1 ALA 132 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 3kxyC1 SER 133 H -0.02 0.07 0.06 -0.55 8.46 8.03 3kxyC1 SER 133 HA -0.03 0.21 0.13 -0.75 4.49 4.05 3kxyC1 SER 133 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 3kxyC1 SER 133 HB3 -0.02 0.03 0.07 -0.04 3.93 3.96