============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 1 0.900 11.795 15.903-351.798 -99.200 -91.000 HIS 11 0.900 17.293 23.118-325.882 -99.200 -91.000 TYR 21 0.840 -0.646 29.588-322.385 -99.200 -91.000 HIS 22 0.900 1.130 32.372-326.262 -99.200 -91.000 PHE 23 1.000 -0.906 28.544-332.956 -99.200 -91.000 HIS 30 0.900 -5.398 19.242-329.856 -99.200 -91.000 PHE 32 1.000 0.309 19.463-333.241 -99.200 -91.000 PHE 36 1.000 -2.919 21.439-337.644 -99.200 -91.000 PHE 41 1.000 -0.296 26.382-351.764 -99.200 -91.000 PHE 54 1.000 -6.836 33.489-347.740 -99.200 -91.000 TYR 57 0.840 -11.525 34.891-352.817 -99.200 -91.000 PHE 64 1.000 -10.784 22.005-351.323 -99.200 -91.000 HIS 66 0.900 -20.583 21.392-348.159 -99.200 -91.000 TYR 69 0.840 -16.029 27.504-344.581 -99.200 -91.000 TYR 79 0.840 -1.537 34.367-331.773 -99.200 -91.000 PHE 82 1.000 -11.017 30.547-338.886 -99.200 -91.000 HIS 92 0.900 -0.219 38.813-338.238 -99.200 -91.000 HIS 104 0.900 9.735 31.871-331.705 -99.200 -91.000 TYR 111 0.840 9.974 19.019-335.809 -99.200 -91.000 HIS 112 0.900 5.795 19.117-332.531 -99.200 -91.000 HIS 114 0.900 6.458 13.877-338.997 -99.200 -91.000 PHE 147 1.000 14.966 55.122-344.417 -99.200 -91.000 PHE 151 1.000 13.195 40.926-335.571 -99.200 -91.000 PHE 184 1.000 -5.575 43.877-356.676 -99.200 -91.000 PHE 197 1.000 -1.533 53.067-337.258 -99.200 -91.000 TYR 198 0.840 -1.727 56.534-333.706 -99.200 -91.000 TYR 211 0.840 6.782 63.459-335.389 -99.200 -91.000 TYR 219 0.840 11.381 58.386-341.111 -99.200 -91.000 TYR 224 0.840 8.729 57.156-353.799 -99.200 -91.000 PHE 238 1.000 5.911 36.096-343.196 -99.200 -91.000 HIS 269 0.900 -17.291 48.697-343.100 -99.200 -91.000 TYR 275 0.840 -8.864 51.072-350.890 -99.200 -91.000 PHE 286 1.000 1.737 31.361-354.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kvyB1 HIS 14 HA 0.00 -0.03 0.18 -0.75 4.63 4.03 3kvyB1 HIS 14 HB2 0.00 -0.02 0.04 -0.04 3.26 3.24 3kvyB1 HIS 14 HB3 0.00 -0.04 -0.02 -0.04 3.20 3.10 3kvyB1 HIS 14 HD2 0.00 -0.05 -0.25 -0.04 6.97 6.63 3kvyB1 HIS 14 HE1 -0.00 0.02 0.02 -0.04 7.75 7.74 3kvyB1 ASN 15 H -1.04 0.17 0.08 -0.55 8.53 7.20 3kvyB1 ASN 15 HA -0.21 0.13 0.91 -0.75 4.76 4.84 3kvyB1 ASN 15 HB2 -0.14 -0.06 -0.02 -0.04 2.88 2.62 3kvyB1 ASN 15 HB3 -0.13 0.09 -0.07 -0.04 2.79 2.64 3kvyB1 ASN 15 HD21 -0.07 -0.00 -0.10 -0.04 7.03 6.81 3kvyB1 ASN 15 HD22 -0.10 0.17 -0.24 -0.04 7.74 7.53 3kvyB1 ASP 16 H -0.10 0.14 0.17 -0.55 8.40 8.06 3kvyB1 ASP 16 HA 0.02 0.09 0.50 -0.75 4.63 4.50 3kvyB1 ASP 16 HB2 0.00 -0.01 0.14 -0.04 2.71 2.80 3kvyB1 ASP 16 HB3 0.03 0.18 0.04 -0.04 2.70 2.91 3kvyB1 LEU 17 H 0.05 0.05 0.18 -0.55 8.37 8.10 3kvyB1 LEU 17 HA 0.02 0.31 0.67 -0.75 4.35 4.60 3kvyB1 LEU 17 HB2 0.05 -0.11 0.08 -0.04 1.64 1.61 3kvyB1 LEU 17 HB3 0.06 0.12 0.04 -0.04 1.64 1.81 3kvyB1 LEU 17 HG 0.04 -0.09 0.08 -0.04 1.64 1.63 3kvyB1 LEU 17 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 3kvyB1 LEU 17 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 3kvyB1 VAL 18 H 0.05 0.49 0.17 -0.55 8.24 8.41 3kvyB1 VAL 18 HA 0.03 0.05 0.52 -0.75 4.13 3.98 3kvyB1 VAL 18 HB 0.08 0.02 -0.09 -0.04 2.12 2.10 3kvyB1 VAL 18 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 3kvyB1 VAL 18 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 3kvyB1 GLN 19 H 0.03 0.26 0.20 -0.55 8.47 8.41 3kvyB1 GLN 19 HA 0.11 0.12 0.90 -0.75 4.36 4.74 3kvyB1 GLN 19 HB2 0.00 0.06 0.03 -0.04 2.15 2.19 3kvyB1 GLN 19 HB3 0.01 -0.02 0.09 -0.04 2.02 2.05 3kvyB1 GLN 19 HG2 0.04 0.20 -0.05 -0.04 2.40 2.55 3kvyB1 GLN 19 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.31 3kvyB1 GLN 19 HE21 0.05 -0.06 -0.04 -0.04 6.97 6.88 3kvyB1 GLN 19 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 3kvyB1 LEU 20 H -0.15 0.10 0.14 -0.55 8.37 7.91 3kvyB1 LEU 20 HA -0.11 0.21 0.82 -0.75 4.35 4.51 3kvyB1 LEU 20 HB2 -0.30 -0.03 0.04 -0.04 1.64 1.30 3kvyB1 LEU 20 HB3 -0.19 -0.08 0.08 -0.04 1.64 1.41 3kvyB1 LEU 20 HG -0.89 0.05 -0.09 -0.04 1.64 0.68 3kvyB1 LEU 20 HD13 -0.60 -0.01 -0.03 -0.04 0.93 0.26 3kvyB1 LEU 20 HD23 -0.17 0.04 -0.27 -0.04 0.89 0.45 3kvyB1 CYS 21 H -0.06 0.15 -0.01 -0.55 8.50 8.03 3kvyB1 CYS 21 HA -0.04 0.22 0.69 -0.75 4.58 4.70 3kvyB1 CYS 21 HB2 -0.02 -0.05 0.14 -0.04 2.97 3.00 3kvyB1 CYS 21 HB3 -0.02 -0.02 0.17 -0.04 2.97 3.07 3kvyB1 ASN 22 H -0.08 0.21 -0.36 -0.55 8.53 7.75 3kvyB1 ASN 22 HA 0.01 0.20 0.68 -0.75 4.76 4.90 3kvyB1 ASN 22 HB2 0.01 0.13 -0.18 -0.04 2.88 2.80 3kvyB1 ASN 22 HB3 -0.05 -0.02 0.06 -0.04 2.79 2.74 3kvyB1 ASN 22 HD21 0.04 0.02 -0.04 -0.04 7.03 7.00 3kvyB1 ASN 22 HD22 0.01 0.05 -0.03 -0.04 7.74 7.72 3kvyB1 PRO 23 HA -0.07 0.13 0.40 -0.51 4.44 4.39 3kvyB1 PRO 23 HB2 -0.15 0.05 0.00 -0.04 2.28 2.14 3kvyB1 PRO 23 HB3 -0.08 0.07 0.07 -0.04 2.02 2.04 3kvyB1 PRO 23 HG2 -0.33 0.03 0.01 -0.04 2.03 1.69 3kvyB1 PRO 23 HG3 -0.12 0.09 0.03 -0.04 2.03 1.99 3kvyB1 PRO 23 HD2 -0.03 0.10 0.17 -0.04 3.68 3.88 3kvyB1 PRO 23 HD3 -0.05 0.20 0.01 -0.04 3.65 3.77 3kvyB1 HIS 24 H 0.01 0.09 -0.33 -0.55 8.41 7.62 3kvyB1 HIS 24 HA -0.01 0.13 0.36 -0.75 4.63 4.36 3kvyB1 HIS 24 HB2 -0.02 -0.01 -0.02 -0.04 3.26 3.17 3kvyB1 HIS 24 HB3 -0.01 0.03 -0.04 -0.04 3.20 3.14 3kvyB1 HIS 24 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.94 3kvyB1 HIS 24 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 3kvyB1 ILE 25 H 0.02 0.24 -0.27 -0.55 8.25 7.69 3kvyB1 ILE 25 HA 0.06 0.04 0.24 -0.75 4.18 3.77 3kvyB1 ILE 25 HB -0.14 0.07 0.05 -0.04 1.89 1.83 3kvyB1 ILE 25 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.40 3kvyB1 ILE 25 HG13 -0.12 0.03 0.00 -0.04 1.21 1.08 3kvyB1 ILE 25 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 3kvyB1 ILE 25 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 3kvyB1 ALA 26 H 0.02 0.14 -0.20 -0.55 8.40 7.82 3kvyB1 ALA 26 HA 0.14 0.10 0.43 -0.75 4.34 4.26 3kvyB1 ALA 26 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 3kvyB1 ALA 27 H 0.05 0.22 -0.53 -0.55 8.40 7.59 3kvyB1 ALA 27 HA 0.04 0.15 0.63 -0.75 4.34 4.41 3kvyB1 ALA 27 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 3kvyB1 MET 28 H 0.07 0.39 -0.32 -0.55 8.47 8.07 3kvyB1 MET 28 HA 0.04 0.05 0.76 -0.75 4.52 4.62 3kvyB1 MET 28 HB2 0.06 0.09 -0.01 -0.04 2.15 2.26 3kvyB1 MET 28 HB3 0.04 -0.03 0.05 -0.04 2.03 2.05 3kvyB1 MET 28 HG2 0.04 -0.06 -0.02 -0.04 2.63 2.56 3kvyB1 MET 28 HG3 0.07 0.23 -0.03 -0.04 2.56 2.78 3kvyB1 MET 28 HE3 0.02 -0.01 0.09 -0.04 2.10 2.17 3kvyB1 LYS 29 H 0.03 0.09 0.16 -0.55 8.42 8.15 3kvyB1 LYS 29 HA 0.03 0.22 0.64 -0.75 4.32 4.46 3kvyB1 LYS 29 HB2 0.02 0.01 0.10 -0.04 1.87 1.96 3kvyB1 LYS 29 HB3 0.02 0.03 0.08 -0.04 1.79 1.89 3kvyB1 LYS 29 HG2 0.02 0.00 0.08 -0.04 1.46 1.52 3kvyB1 LYS 29 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.38 3kvyB1 LYS 29 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 3kvyB1 LYS 29 HD3 0.02 -0.00 -0.08 -0.04 1.68 1.58 3kvyB1 LYS 29 HE2 0.02 0.04 0.02 -0.04 2.99 3.02 3kvyB1 LYS 29 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 3kvyB1 GLU 30 H 0.02 0.14 -0.08 -0.55 8.60 8.13 3kvyB1 GLU 30 HA 0.00 0.15 0.58 -0.75 4.29 4.27 3kvyB1 GLU 30 HB2 0.02 0.13 -0.19 -0.04 2.09 2.01 3kvyB1 GLU 30 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 3kvyB1 GLU 30 HG2 0.03 -0.06 -0.33 -0.04 2.34 1.94 3kvyB1 GLU 30 HG3 0.03 -0.08 -0.02 -0.04 2.34 2.24 3kvyB1 ASP 31 H -0.05 0.14 0.08 -0.55 8.40 8.02 3kvyB1 ASP 31 HA 0.04 0.20 0.92 -0.75 4.63 5.03 3kvyB1 ASP 31 HB2 0.06 0.13 -0.05 -0.04 2.71 2.81 3kvyB1 ASP 31 HB3 -0.18 -0.04 0.12 -0.04 2.70 2.56 3kvyB1 ILE 32 H 0.05 0.23 0.04 -0.55 8.25 8.02 3kvyB1 ILE 32 HA 0.11 0.13 0.87 -0.75 4.18 4.53 3kvyB1 ILE 32 HB 0.06 -0.01 0.15 -0.04 1.89 2.05 3kvyB1 ILE 32 HG12 0.08 0.03 -0.09 -0.04 1.49 1.47 3kvyB1 ILE 32 HG13 0.05 -0.09 -0.21 -0.04 1.21 0.91 3kvyB1 ILE 32 HG23 0.14 -0.00 -0.19 -0.04 0.93 0.83 3kvyB1 ILE 32 HD13 0.05 0.02 -0.05 -0.04 0.88 0.86 3kvyB1 LEU 33 H 0.16 0.64 0.23 -0.55 8.37 8.86 3kvyB1 LEU 33 HA 0.08 0.07 0.71 -0.75 4.35 4.46 3kvyB1 LEU 33 HB2 0.27 -0.00 0.16 -0.04 1.64 2.02 3kvyB1 LEU 33 HB3 0.13 -0.05 0.05 -0.04 1.64 1.73 3kvyB1 LEU 33 HG 0.25 0.03 -0.15 -0.04 1.64 1.73 3kvyB1 LEU 33 HD13 0.44 0.03 -0.09 -0.04 0.93 1.28 3kvyB1 LEU 33 HD23 0.12 -0.01 -0.21 -0.04 0.89 0.75 3kvyB1 TYR 34 H 0.15 0.35 0.00 -0.55 8.29 8.24 3kvyB1 TYR 34 HA -0.03 0.09 0.13 -0.75 4.56 3.99 3kvyB1 TYR 34 HB2 -0.09 0.06 0.07 -0.04 3.06 3.06 3kvyB1 TYR 34 HB3 -0.23 -0.04 0.11 -0.04 2.98 2.78 3kvyB1 TYR 34 HD2 -0.61 -0.02 -0.06 -0.04 7.15 6.42 3kvyB1 TYR 34 HE2 -0.14 0.01 -0.03 -0.04 6.85 6.65 3kvyB1 HIS 35 H 0.06 0.09 -0.15 -0.55 8.41 7.86 3kvyB1 HIS 35 HA -0.19 0.13 0.45 -0.75 4.63 4.27 3kvyB1 HIS 35 HB2 -0.02 0.02 -0.05 -0.04 3.26 3.17 3kvyB1 HIS 35 HB3 0.20 0.02 0.02 -0.04 3.20 3.39 3kvyB1 HIS 35 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 3kvyB1 HIS 35 HE1 0.12 0.02 -0.01 -0.04 7.75 7.83 3kvyB1 PHE 36 H 0.06 0.22 -0.42 -0.55 8.34 7.65 3kvyB1 PHE 36 HA 0.09 0.17 0.73 -0.75 4.62 4.85 3kvyB1 PHE 36 HB2 0.06 -0.01 -0.02 -0.04 3.15 3.14 3kvyB1 PHE 36 HB3 0.01 0.06 -0.10 -0.04 3.06 2.99 3kvyB1 PHE 36 HD2 0.11 0.07 -0.19 -0.04 7.28 7.23 3kvyB1 PHE 36 HE2 -0.14 0.04 -0.32 -0.04 7.38 6.92 3kvyB1 PHE 36 HZ -0.14 0.06 -0.11 -0.04 7.32 7.09 3kvyB1 SER 37 H 0.01 0.20 -0.26 -0.55 8.46 7.87 3kvyB1 SER 37 HA -0.00 -0.03 0.23 -0.75 4.49 3.94 3kvyB1 SER 37 HB2 -0.03 -0.04 -0.39 -0.04 3.95 3.44 3kvyB1 SER 37 HB3 0.02 0.30 0.06 -0.04 3.93 4.27 3kvyB1 LEU 38 H 0.14 0.27 -0.09 -0.55 8.37 8.14 3kvyB1 LEU 38 HA -0.19 0.25 0.76 -0.75 4.35 4.41 3kvyB1 LEU 38 HB2 0.20 -0.08 -0.08 -0.04 1.64 1.64 3kvyB1 LEU 38 HB3 0.17 -0.05 -0.13 -0.04 1.64 1.60 3kvyB1 LEU 38 HG -0.54 -0.04 -0.06 -0.04 1.64 0.96 3kvyB1 LEU 38 HD13 -0.36 0.09 -0.17 -0.04 0.93 0.45 3kvyB1 LEU 38 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.64 3kvyB1 SER 39 H 0.37 0.32 0.12 -0.55 8.46 8.73 3kvyB1 SER 39 HA 0.22 0.23 0.85 -0.75 4.49 5.03 3kvyB1 SER 39 HB2 0.15 0.09 -0.16 -0.04 3.95 3.99 3kvyB1 SER 39 HB3 0.21 0.04 -0.05 -0.04 3.93 4.08 3kvyB1 THR 40 H 0.05 0.44 0.25 -0.55 8.28 8.48 3kvyB1 THR 40 HA 0.27 0.19 0.55 -0.75 4.39 4.65 3kvyB1 THR 40 HB -0.12 0.13 0.15 -0.04 4.32 4.43 3kvyB1 THR 40 HG23 -0.80 0.05 0.09 -0.04 1.22 0.51 3kvyB1 SER 41 H 0.10 -0.05 -0.32 -0.55 8.46 7.65 3kvyB1 SER 41 HA 0.04 0.27 0.79 -0.75 4.49 4.84 3kvyB1 SER 41 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 3kvyB1 SER 41 HB3 0.04 -0.05 0.03 -0.04 3.93 3.91 3kvyB1 THR 42 H 0.15 0.17 -0.22 -0.55 8.28 7.83 3kvyB1 THR 42 HA -0.06 0.25 0.97 -0.75 4.39 4.80 3kvyB1 THR 42 HB -0.22 0.04 0.09 -0.04 4.32 4.19 3kvyB1 THR 42 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 3kvyB1 HIS 43 H 0.20 0.29 0.10 -0.55 8.41 8.46 3kvyB1 HIS 43 HA -0.04 0.19 0.93 -0.75 4.63 4.97 3kvyB1 HIS 43 HB2 -0.10 -0.02 0.01 -0.04 3.26 3.11 3kvyB1 HIS 43 HB3 -0.27 0.01 -0.06 -0.04 3.20 2.84 3kvyB1 HIS 43 HD2 -0.10 0.01 0.01 -0.04 6.97 6.84 3kvyB1 HIS 43 HE1 0.03 0.07 0.01 -0.04 7.75 7.81 3kvyB1 ASP 44 H -0.01 0.21 0.07 -0.55 8.40 8.12 3kvyB1 ASP 44 HA 0.12 0.20 0.81 -0.75 4.63 5.00 3kvyB1 ASP 44 HB2 0.01 0.07 0.05 -0.04 2.71 2.79 3kvyB1 ASP 44 HB3 -0.03 -0.01 0.22 -0.04 2.70 2.84 3kvyB1 PHE 45 H 0.42 0.29 0.06 -0.55 8.34 8.56 3kvyB1 PHE 45 HA 0.20 0.02 0.17 -0.75 4.62 4.25 3kvyB1 PHE 45 HB2 0.06 0.10 -0.06 -0.04 3.15 3.21 3kvyB1 PHE 45 HB3 0.17 0.07 -0.27 -0.04 3.06 2.98 3kvyB1 PHE 45 HD2 0.13 0.16 -0.05 -0.04 7.28 7.47 3kvyB1 PHE 45 HE2 0.09 -0.02 -0.34 -0.04 7.38 7.06 3kvyB1 PHE 45 HZ 0.10 -0.10 -0.25 -0.04 7.32 7.02 3kvyB1 PRO 46 HA 0.10 0.31 0.59 -0.51 4.44 4.93 3kvyB1 PRO 46 HB2 0.06 -0.07 0.02 -0.04 2.28 2.26 3kvyB1 PRO 46 HB3 0.10 0.14 0.08 -0.04 2.02 2.29 3kvyB1 PRO 46 HG2 0.05 0.00 0.06 -0.04 2.03 2.10 3kvyB1 PRO 46 HG3 -0.08 0.27 0.08 -0.04 2.03 2.25 3kvyB1 PRO 46 HD2 0.11 -0.04 0.02 -0.04 3.68 3.73 3kvyB1 PRO 46 HD3 0.15 0.14 0.09 -0.04 3.65 3.99 3kvyB1 ALA 47 H 0.02 0.08 -0.28 -0.55 8.40 7.67 3kvyB1 ALA 47 HA -0.01 0.09 0.39 -0.75 4.34 4.05 3kvyB1 ALA 47 HB3 -0.03 0.01 0.07 -0.04 1.41 1.41 3kvyB1 MET 48 H -0.17 0.48 -0.07 -0.55 8.47 8.16 3kvyB1 MET 48 HA -0.33 0.06 0.43 -0.75 4.52 3.93 3kvyB1 MET 48 HB2 -0.83 0.00 0.04 -0.04 2.15 1.33 3kvyB1 MET 48 HB3 -1.43 -0.03 -0.05 -0.04 2.03 0.48 3kvyB1 MET 48 HG2 -0.31 -0.00 0.01 -0.04 2.63 2.29 3kvyB1 MET 48 HG3 -0.24 0.04 0.06 -0.04 2.56 2.38 3kvyB1 MET 48 HE3 -0.28 0.01 -0.04 -0.04 2.10 1.75 3kvyB1 PHE 49 H -0.03 0.54 -0.12 -0.55 8.34 8.18 3kvyB1 PHE 49 HA -0.00 0.20 0.86 -0.75 4.62 4.93 3kvyB1 PHE 49 HB2 0.08 0.10 -0.07 -0.04 3.15 3.22 3kvyB1 PHE 49 HB3 0.04 -0.06 0.00 -0.04 3.06 3.00 3kvyB1 PHE 49 HD2 -0.02 0.05 -0.10 -0.04 7.28 7.16 3kvyB1 PHE 49 HE2 -0.39 -0.05 -0.15 -0.04 7.38 6.75 3kvyB1 PHE 49 HZ -0.25 -0.01 -0.13 -0.04 7.32 6.89 3kvyB1 GLY 50 H 0.07 0.44 0.01 -0.55 8.43 8.40 3kvyB1 GLY 50 HA2 0.11 0.15 0.27 -0.51 4.01 4.03 3kvyB1 GLY 50 HA3 0.07 0.10 0.39 -0.51 4.01 4.06 3kvyB1 ASP 51 H 0.05 0.08 -0.36 -0.55 8.40 7.62 3kvyB1 ASP 51 HA 0.03 0.19 0.60 -0.75 4.63 4.70 3kvyB1 ASP 51 HB2 0.04 -0.03 0.07 -0.04 2.71 2.75 3kvyB1 ASP 51 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.64 3kvyB1 VAL 52 H 0.09 0.51 -0.35 -0.55 8.24 7.93 3kvyB1 VAL 52 HA 0.06 -0.02 0.39 -0.75 4.13 3.81 3kvyB1 VAL 52 HB 0.10 0.14 0.07 -0.04 2.12 2.38 3kvyB1 VAL 52 HG13 0.05 -0.03 -0.31 -0.04 0.97 0.64 3kvyB1 VAL 52 HG23 0.16 -0.03 -0.10 -0.04 0.95 0.94 3kvyB1 LYS 53 H -0.01 0.54 0.46 -0.55 8.42 8.85 3kvyB1 LYS 53 HA -0.19 0.21 0.88 -0.75 4.32 4.47 3kvyB1 LYS 53 HB2 -0.50 -0.04 0.12 -0.04 1.87 1.40 3kvyB1 LYS 53 HB3 -0.71 0.00 0.11 -0.04 1.79 1.15 3kvyB1 LYS 53 HG2 -0.08 0.18 -0.23 -0.04 1.46 1.30 3kvyB1 LYS 53 HG3 -0.12 -0.08 0.00 -0.04 1.46 1.23 3kvyB1 LYS 53 HD2 -0.16 -0.01 0.06 -0.04 1.69 1.53 3kvyB1 LYS 53 HD3 -0.11 0.16 -0.00 -0.04 1.68 1.68 3kvyB1 LYS 53 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 3kvyB1 LYS 53 HE3 -0.05 -0.10 -0.02 -0.04 2.99 2.78 3kvyB1 PHE 54 H 0.09 0.54 0.41 -0.55 8.34 8.83 3kvyB1 PHE 54 HA 0.12 0.24 1.11 -0.75 4.62 5.33 3kvyB1 PHE 54 HB2 0.13 -0.05 0.16 -0.04 3.15 3.34 3kvyB1 PHE 54 HB3 0.18 -0.04 0.01 -0.04 3.06 3.17 3kvyB1 PHE 54 HD2 0.17 -0.02 -0.06 -0.04 7.28 7.34 3kvyB1 PHE 54 HE2 0.03 0.00 -0.06 -0.04 7.38 7.31 3kvyB1 PHE 54 HZ -0.06 0.03 -0.08 -0.04 7.32 7.16 3kvyB1 VAL 55 H 0.19 0.70 0.31 -0.55 8.24 8.89 3kvyB1 VAL 55 HA 0.14 0.26 1.10 -0.75 4.13 4.88 3kvyB1 VAL 55 HB 0.09 -0.05 0.11 -0.04 2.12 2.24 3kvyB1 VAL 55 HG13 0.06 -0.03 -0.22 -0.04 0.97 0.74 3kvyB1 VAL 55 HG23 0.05 0.01 -0.23 -0.04 0.95 0.73 3kvyB1 CYS 56 H 0.15 0.78 0.38 -0.55 8.50 9.25 3kvyB1 CYS 56 HA 0.03 0.27 1.14 -0.75 4.58 5.26 3kvyB1 CYS 56 HB2 -0.04 -0.04 0.10 -0.04 2.97 2.95 3kvyB1 CYS 56 HB3 -0.29 -0.02 0.05 -0.04 2.97 2.66 3kvyB1 VAL 57 H -0.05 0.58 0.41 -0.55 8.24 8.63 3kvyB1 VAL 57 HA -0.00 0.42 1.15 -0.75 4.13 4.94 3kvyB1 VAL 57 HB 0.22 -0.01 -0.06 -0.04 2.12 2.23 3kvyB1 VAL 57 HG13 0.10 0.01 -0.33 -0.04 0.97 0.71 3kvyB1 VAL 57 HG23 0.07 -0.02 -0.15 -0.04 0.95 0.81 3kvyB1 GLY 58 H -0.19 0.58 0.37 -0.55 8.43 8.64 3kvyB1 GLY 58 HA2 -0.21 0.08 0.67 -0.51 4.01 4.04 3kvyB1 GLY 58 HA3 -0.20 0.12 0.37 -0.51 4.01 3.79 3kvyB1 GLY 59 H -0.24 0.17 0.22 -0.55 8.43 8.02 3kvyB1 GLY 59 HA2 -0.40 0.14 0.41 -0.51 4.01 3.66 3kvyB1 GLY 59 HA3 -0.10 0.03 0.38 -0.51 4.01 3.81 3kvyB1 SER 60 H -0.09 0.12 -0.02 -0.55 8.46 7.92 3kvyB1 SER 60 HA -0.01 0.25 0.59 -0.75 4.49 4.57 3kvyB1 SER 60 HB2 -0.02 0.07 0.05 -0.04 3.95 4.02 3kvyB1 SER 60 HB3 -0.03 0.01 0.14 -0.04 3.93 4.01 3kvyB1 PRO 61 HA 0.13 0.10 0.38 -0.51 4.44 4.54 3kvyB1 PRO 61 HB2 0.09 0.05 0.04 -0.04 2.28 2.42 3kvyB1 PRO 61 HB3 0.12 0.06 0.07 -0.04 2.02 2.23 3kvyB1 PRO 61 HG2 0.05 0.12 0.09 -0.04 2.03 2.25 3kvyB1 PRO 61 HG3 0.07 0.07 0.11 -0.04 2.03 2.24 3kvyB1 PRO 61 HD2 0.03 0.06 0.25 -0.04 3.68 3.98 3kvyB1 PRO 61 HD3 0.03 0.29 0.41 -0.04 3.65 4.34 3kvyB1 SER 62 H 0.04 0.13 -0.13 -0.55 8.46 7.96 3kvyB1 SER 62 HA 0.02 0.15 0.43 -0.75 4.49 4.34 3kvyB1 SER 62 HB2 0.01 0.08 0.04 -0.04 3.95 4.04 3kvyB1 SER 62 HB3 0.03 0.04 0.07 -0.04 3.93 4.02 3kvyB1 ARG 63 H 0.01 0.03 -0.27 -0.55 8.46 7.67 3kvyB1 ARG 63 HA -0.01 0.12 0.57 -0.75 4.34 4.27 3kvyB1 MET 64 H 0.04 0.47 -0.20 -0.55 8.47 8.24 3kvyB1 MET 64 HA 0.09 0.07 0.33 -0.75 4.52 4.26 3kvyB1 MET 64 HB2 0.18 0.03 -0.10 -0.04 2.15 2.23 3kvyB1 MET 64 HB3 0.19 0.01 -0.23 -0.04 2.03 1.96 3kvyB1 MET 64 HG2 -0.02 0.08 -0.23 -0.04 2.63 2.42 3kvyB1 MET 64 HG3 -0.01 0.14 -0.42 -0.04 2.56 2.23 3kvyB1 MET 64 HE3 -0.14 0.03 -0.23 -0.04 2.10 1.72 3kvyB1 LYS 65 H -0.02 0.35 -0.32 -0.55 8.42 7.88 3kvyB1 LYS 65 HA -0.80 0.11 0.63 -0.75 4.32 3.50 3kvyB1 LYS 65 HB2 -0.57 0.01 0.04 -0.04 1.87 1.31 3kvyB1 LYS 65 HB3 -0.20 0.03 0.12 -0.04 1.79 1.69 3kvyB1 LYS 65 HG2 -0.32 -0.00 -0.24 -0.04 1.46 0.85 3kvyB1 LYS 65 HG3 -0.81 0.02 0.00 -0.04 1.46 0.63 3kvyB1 LYS 65 HD2 -0.17 -0.02 -0.02 -0.04 1.69 1.43 3kvyB1 LYS 65 HD3 -0.10 -0.04 -0.03 -0.04 1.68 1.46 3kvyB1 LYS 65 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 3kvyB1 LYS 65 HE3 -0.11 0.14 0.04 -0.04 2.99 3.01 3kvyB1 ALA 66 H -0.08 0.52 -0.08 -0.55 8.40 8.20 3kvyB1 ALA 66 HA -0.12 0.03 0.41 -0.75 4.34 3.91 3kvyB1 ALA 66 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 3kvyB1 PHE 67 H 0.10 0.41 -0.45 -0.55 8.34 7.85 3kvyB1 PHE 67 HA 0.01 0.03 0.38 -0.75 4.62 4.29 3kvyB1 PHE 67 HB2 -0.02 0.00 0.02 -0.04 3.15 3.10 3kvyB1 PHE 67 HB3 -0.02 0.08 0.05 -0.04 3.06 3.14 3kvyB1 PHE 67 HD2 0.04 0.00 -0.10 -0.04 7.28 7.18 3kvyB1 PHE 67 HE2 0.09 0.07 -0.09 -0.04 7.38 7.41 3kvyB1 PHE 67 HZ 0.07 0.04 -0.15 -0.04 7.32 7.23 3kvyB1 ILE 68 H -0.04 0.39 -0.24 -0.55 8.25 7.82 3kvyB1 ILE 68 HA -0.30 0.05 0.32 -0.75 4.18 3.50 3kvyB1 ILE 68 HB 0.02 0.06 0.06 -0.04 1.89 1.99 3kvyB1 ILE 68 HG12 0.11 -0.04 -0.26 -0.04 1.49 1.26 3kvyB1 ILE 68 HG13 -0.06 -0.01 -0.15 -0.04 1.21 0.94 3kvyB1 ILE 68 HG23 -0.41 0.07 -0.08 -0.04 0.93 0.48 3kvyB1 ILE 68 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 3kvyB1 LYS 69 H -0.36 0.46 -0.30 -0.55 8.42 7.67 3kvyB1 LYS 69 HA -0.69 0.05 0.40 -0.75 4.32 3.33 3kvyB1 LYS 69 HB2 -0.27 0.09 0.10 -0.04 1.87 1.74 3kvyB1 LYS 69 HB3 -0.24 -0.02 -0.08 -0.04 1.79 1.41 3kvyB1 LYS 69 HG2 -1.13 0.02 -0.04 -0.04 1.46 0.26 3kvyB1 LYS 69 HG3 -0.92 0.02 -0.04 -0.04 1.46 0.49 3kvyB1 LYS 69 HD2 -0.22 -0.04 -0.08 -0.04 1.69 1.31 3kvyB1 LYS 69 HD3 -0.14 -0.01 -0.05 -0.04 1.68 1.45 3kvyB1 LYS 69 HE2 0.12 0.08 -0.03 -0.04 2.99 3.12 3kvyB1 LYS 69 HE3 -0.08 -0.02 -0.04 -0.04 2.99 2.81 3kvyB1 TYR 70 H -0.08 0.52 -0.17 -0.55 8.29 8.02 3kvyB1 TYR 70 HA -0.11 0.01 0.42 -0.75 4.56 4.12 3kvyB1 TYR 70 HB2 -0.08 -0.02 0.08 -0.04 3.06 3.01 3kvyB1 TYR 70 HB3 -0.17 0.10 0.17 -0.04 2.98 3.04 3kvyB1 TYR 70 HD2 -0.08 0.01 -0.09 -0.04 7.15 6.95 3kvyB1 TYR 70 HE2 0.03 0.03 -0.09 -0.04 6.85 6.77 3kvyB1 VAL 71 H -0.36 0.61 -0.17 -0.55 8.24 7.77 3kvyB1 VAL 71 HA -0.40 0.03 0.41 -0.75 4.13 3.42 3kvyB1 VAL 71 HB -0.80 0.10 0.05 -0.04 2.12 1.44 3kvyB1 VAL 71 HG13 -0.22 0.04 -0.17 -0.04 0.97 0.57 3kvyB1 VAL 71 HG23 -0.17 -0.01 -0.02 -0.04 0.95 0.71 3kvyB1 ALA 72 H -0.19 0.50 -0.29 -0.55 8.40 7.88 3kvyB1 ALA 72 HA 0.09 0.03 0.43 -0.75 4.34 4.13 3kvyB1 ALA 72 HB3 0.09 0.04 0.02 -0.04 1.41 1.52 3kvyB1 MET 73 H -0.10 0.52 -0.22 -0.55 8.47 8.11 3kvyB1 MET 73 HA 0.01 -0.05 0.47 -0.75 4.52 4.20 3kvyB1 MET 73 HB2 -0.11 0.15 0.17 -0.04 2.15 2.32 3kvyB1 MET 73 HB3 -0.09 0.00 -0.04 -0.04 2.03 1.86 3kvyB1 MET 73 HG2 0.00 -0.02 0.00 -0.04 2.63 2.58 3kvyB1 MET 73 HG3 0.02 -0.08 -0.00 -0.04 2.56 2.46 3kvyB1 MET 73 HE3 -0.01 -0.02 -0.10 -0.04 2.10 1.94 3kvyB1 GLU 74 H -0.27 0.40 -0.19 -0.55 8.60 7.99 3kvyB1 GLU 74 HA -0.14 0.03 0.36 -0.75 4.29 3.79 3kvyB1 GLU 74 HB2 -0.30 0.06 0.12 -0.04 2.09 1.93 3kvyB1 GLU 74 HB3 -0.17 -0.00 0.01 -0.04 1.99 1.79 3kvyB1 GLU 74 HG2 -0.77 0.09 0.04 -0.04 2.34 1.65 3kvyB1 GLU 74 HG3 -0.69 -0.06 -0.05 -0.04 2.34 1.50 3kvyB1 LEU 75 H 0.02 0.33 -0.35 -0.55 8.37 7.82 3kvyB1 LEU 75 HA -0.01 0.18 0.77 -0.75 4.35 4.54 3kvyB1 LEU 75 HB2 0.57 -0.04 0.05 -0.04 1.64 2.18 3kvyB1 LEU 75 HB3 0.27 -0.01 0.14 -0.04 1.64 1.99 3kvyB1 LEU 75 HG 0.02 0.21 0.01 -0.04 1.64 1.84 3kvyB1 LEU 75 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.91 3kvyB1 LEU 75 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 3kvyB1 GLY 76 H -0.02 0.32 -0.41 -0.55 8.43 7.77 3kvyB1 GLY 76 HA2 -0.05 0.02 0.31 -0.51 4.01 3.77 3kvyB1 GLY 76 HA3 -0.14 0.04 0.30 -0.51 4.01 3.70 3kvyB1 PHE 77 H 0.21 0.33 -0.18 -0.55 8.34 8.15 3kvyB1 PHE 77 HA 0.04 0.13 0.64 -0.75 4.62 4.68 3kvyB1 PHE 77 HB2 0.04 -0.03 0.06 -0.04 3.15 3.18 3kvyB1 PHE 77 HB3 0.06 -0.06 0.03 -0.04 3.06 3.05 3kvyB1 PHE 77 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.20 3kvyB1 PHE 77 HE2 0.02 -0.02 0.01 -0.04 7.38 7.35 3kvyB1 PHE 77 HZ 0.03 -0.01 0.03 -0.04 7.32 7.33 3kvyB1 ALA 78 H 0.14 0.14 -0.24 -0.55 8.40 7.90 3kvyB1 ALA 78 HA 0.23 0.06 0.16 -0.75 4.34 4.03 3kvyB1 ALA 78 HB3 0.12 -0.02 -0.14 -0.04 1.41 1.33 3kvyB1 HIS 79 H 0.22 0.17 0.10 -0.55 8.41 8.35 3kvyB1 HIS 79 HA 0.01 0.25 0.73 -0.75 4.63 4.87 3kvyB1 HIS 79 HB2 0.00 0.20 0.80 -0.04 3.26 4.22 3kvyB1 HIS 79 HB3 0.00 -0.04 -0.10 -0.04 3.20 3.02 3kvyB1 HIS 79 HD2 0.03 0.15 -0.42 -0.04 6.97 6.67 3kvyB1 HIS 79 HE1 -0.02 -0.06 0.00 -0.04 7.75 7.63 3kvyB1 ALA 82 HA -0.31 -0.06 0.25 -0.75 4.34 3.47 3kvyB1 ALA 82 HB3 -0.76 -0.01 0.09 -0.04 1.41 0.69 3kvyB1 ASP 83 H -0.36 0.14 0.14 -0.55 8.40 7.78 3kvyB1 ASP 83 HA -0.16 0.18 0.94 -0.75 4.63 4.84 3kvyB1 ASP 83 HB2 -0.09 0.01 -0.02 -0.04 2.71 2.56 3kvyB1 ASP 83 HB3 -0.13 0.01 0.05 -0.04 2.70 2.59 3kvyB1 TYR 84 H 0.09 0.14 0.04 -0.55 8.29 8.01 3kvyB1 TYR 84 HA 0.02 0.29 0.93 -0.75 4.56 5.04 3kvyB1 TYR 84 HB2 -0.11 -0.07 0.13 -0.04 3.06 2.97 3kvyB1 TYR 84 HB3 -0.04 0.01 0.01 -0.04 2.98 2.92 3kvyB1 TYR 84 HD2 -0.05 0.00 -0.10 -0.04 7.15 6.96 3kvyB1 TYR 84 HE2 -0.05 0.06 -0.14 -0.04 6.85 6.67 3kvyB1 PRO 85 HA 0.12 -0.03 0.36 -0.51 4.44 4.38 3kvyB1 PRO 85 HB2 0.04 0.05 -0.09 -0.04 2.28 2.24 3kvyB1 PRO 85 HB3 0.03 0.01 0.04 -0.04 2.02 2.05 3kvyB1 PRO 85 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 3kvyB1 PRO 85 HG3 -0.01 0.00 -0.01 -0.04 2.03 1.96 3kvyB1 PRO 85 HD2 0.07 0.12 0.20 -0.04 3.68 4.04 3kvyB1 PRO 85 HD3 -0.05 0.41 -0.00 -0.04 3.65 3.97 3kvyB1 ASN 86 H 0.14 0.08 0.19 -0.55 8.53 8.39 3kvyB1 ASN 86 HA -0.39 0.20 0.80 -0.75 4.76 4.62 3kvyB1 ASN 86 HB2 0.12 0.02 0.14 -0.04 2.88 3.12 3kvyB1 ASN 86 HB3 0.02 -0.01 0.19 -0.04 2.79 2.95 3kvyB1 ASN 86 HD21 -0.04 0.19 -0.06 -0.04 7.03 7.07 3kvyB1 ASN 86 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 3kvyB1 ILE 87 H -0.27 0.83 0.40 -0.55 8.25 8.66 3kvyB1 ILE 87 HA -0.06 0.07 0.39 -0.75 4.18 3.83 3kvyB1 ILE 87 HB -0.13 -0.07 0.02 -0.04 1.89 1.67 3kvyB1 ILE 87 HG12 -0.03 -0.01 -0.00 -0.04 1.49 1.40 3kvyB1 ILE 87 HG13 -0.04 0.17 0.10 -0.04 1.21 1.40 3kvyB1 ILE 87 HG23 0.00 0.00 -0.08 -0.04 0.93 0.81 3kvyB1 ILE 87 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.74 3kvyB1 CYS 88 H -0.19 -0.08 -0.17 -0.55 8.50 7.52 3kvyB1 CYS 88 HA -0.04 0.37 0.67 -0.75 4.58 4.82 3kvyB1 CYS 88 HB2 -0.08 -0.14 0.15 -0.04 2.97 2.87 3kvyB1 CYS 88 HB3 0.03 0.02 0.19 -0.04 2.97 3.17 3kvyB1 GLU 89 H -0.03 0.31 -0.54 -0.55 8.60 7.79 3kvyB1 GLU 89 HA -0.00 -0.01 0.69 -0.75 4.29 4.21 3kvyB1 GLU 89 HB2 0.01 0.07 0.08 -0.04 2.09 2.21 3kvyB1 GLU 89 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 3kvyB1 GLU 89 HG2 -0.00 0.45 0.17 -0.04 2.34 2.91 3kvyB1 GLU 89 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 3kvyB1 GLY 90 H 0.00 0.07 0.14 -0.55 8.43 8.10 3kvyB1 GLY 90 HA2 0.01 -0.06 0.35 -0.51 4.01 3.79 3kvyB1 GLY 90 HA3 0.01 0.28 0.86 -0.51 4.01 4.65 3kvyB1 THR 91 H -0.00 0.44 0.02 -0.55 8.28 8.19 3kvyB1 THR 91 HA -0.04 0.03 0.53 -0.75 4.39 4.15 3kvyB1 THR 91 HB -0.06 0.12 -0.34 -0.04 4.32 4.00 3kvyB1 THR 91 HG23 0.06 0.07 -0.24 -0.04 1.22 1.07 3kvyB1 ASP 92 H -0.03 0.12 0.11 -0.55 8.40 8.05 3kvyB1 ASP 92 HA -0.00 0.31 0.79 -0.75 4.63 4.97 3kvyB1 ASP 92 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.82 3kvyB1 ASP 92 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.67 3kvyB1 ARG 93 H -0.06 0.13 0.02 -0.55 8.46 8.01 3kvyB1 ARG 93 HA -0.21 0.05 0.58 -0.75 4.34 4.00 3kvyB1 ARG 93 HB2 -0.14 0.25 0.16 -0.04 1.90 2.13 3kvyB1 ARG 93 HB3 -0.55 -0.04 0.04 -0.04 1.80 1.21 3kvyB1 ARG 93 HG2 -0.07 -0.08 0.10 -0.04 1.67 1.58 3kvyB1 ARG 93 HG3 0.05 -0.01 0.07 -0.04 1.67 1.74 3kvyB1 ARG 93 HD2 -0.07 -0.00 0.03 -0.04 3.22 3.14 3kvyB1 ARG 93 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.05 3kvyB1 TYR 94 H 0.07 0.29 -0.01 -0.55 8.29 8.08 3kvyB1 TYR 94 HA 0.06 0.07 0.67 -0.75 4.56 4.62 3kvyB1 TYR 94 HB2 0.27 0.02 -0.09 -0.04 3.06 3.21 3kvyB1 TYR 94 HB3 0.14 0.15 0.03 -0.04 2.98 3.27 3kvyB1 TYR 94 HD2 0.17 0.02 -0.25 -0.04 7.15 7.05 3kvyB1 TYR 94 HE2 -0.00 -0.01 -0.19 -0.04 6.85 6.62 3kvyB1 ALA 95 H 0.13 0.06 0.17 -0.55 8.40 8.21 3kvyB1 ALA 95 HA -0.11 0.25 0.91 -0.75 4.34 4.63 3kvyB1 ALA 95 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.38 3kvyB1 MET 96 H -0.63 0.12 0.21 -0.55 8.47 7.61 3kvyB1 MET 96 HA -0.25 0.40 1.07 -0.75 4.52 4.99 3kvyB1 MET 96 HB2 -0.35 0.02 -0.26 -0.04 2.15 1.53 3kvyB1 MET 96 HB3 -0.30 -0.13 0.01 -0.04 2.03 1.57 3kvyB1 MET 96 HG2 -0.11 0.04 -0.24 -0.04 2.63 2.29 3kvyB1 MET 96 HG3 -0.19 0.06 -0.05 -0.04 2.56 2.34 3kvyB1 MET 96 HE3 -1.02 -0.01 -0.14 -0.04 2.10 0.89 3kvyB1 PHE 97 H 0.05 0.73 0.43 -0.55 8.34 8.99 3kvyB1 PHE 97 HA 0.04 0.24 0.97 -0.75 4.62 5.11 3kvyB1 PHE 97 HB2 0.05 -0.02 0.02 -0.04 3.15 3.16 3kvyB1 PHE 97 HB3 0.07 0.06 0.03 -0.04 3.06 3.18 3kvyB1 PHE 97 HD2 0.06 0.17 -0.31 -0.04 7.28 7.16 3kvyB1 PHE 97 HE2 0.04 -0.01 -0.18 -0.04 7.38 7.19 3kvyB1 PHE 97 HZ 0.03 -0.05 -0.08 -0.04 7.32 7.18 3kvyB1 LYS 98 H 0.19 0.27 0.20 -0.55 8.42 8.53 3kvyB1 LYS 98 HA 0.10 0.33 1.04 -0.75 4.32 5.03 3kvyB1 LYS 98 HB2 0.12 -0.06 -0.13 -0.04 1.87 1.76 3kvyB1 LYS 98 HB3 0.05 -0.05 0.07 -0.04 1.79 1.82 3kvyB1 LYS 98 HG2 0.00 -0.07 -0.29 -0.04 1.46 1.06 3kvyB1 LYS 98 HG3 0.07 0.12 -0.15 -0.04 1.46 1.46 3kvyB1 LYS 98 HD2 0.16 -0.10 -0.05 -0.04 1.69 1.66 3kvyB1 LYS 98 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.58 3kvyB1 LYS 98 HE2 0.07 0.00 -0.12 -0.04 2.99 2.90 3kvyB1 LYS 98 HE3 0.03 0.05 0.02 -0.04 2.99 3.05 3kvyB1 VAL 99 H -0.01 0.62 0.19 -0.55 8.24 8.49 3kvyB1 VAL 99 HA -0.13 0.11 0.64 -0.75 4.13 4.00 3kvyB1 VAL 99 HB -0.17 -0.03 0.08 -0.04 2.12 1.96 3kvyB1 VAL 99 HG13 -0.54 -0.01 -0.10 -0.04 0.97 0.28 3kvyB1 VAL 99 HG23 0.10 -0.01 -0.19 -0.04 0.95 0.81 3kvyB1 GLY 100 H -0.26 0.12 0.07 -0.55 8.43 7.82 3kvyB1 GLY 100 HA2 -0.09 0.04 0.33 -0.51 4.01 3.77 3kvyB1 GLY 100 HA3 -0.42 0.11 0.49 -0.51 4.01 3.68 3kvyB1 PRO 101 HA 0.06 0.21 0.39 -0.51 4.44 4.59 3kvyB1 PRO 101 HB2 0.22 -0.10 0.15 -0.04 2.28 2.50 3kvyB1 PRO 101 HB3 0.08 0.23 0.18 -0.04 2.02 2.47 3kvyB1 PRO 101 HG2 0.24 0.04 0.06 -0.04 2.03 2.34 3kvyB1 PRO 101 HG3 0.16 0.05 0.10 -0.04 2.03 2.29 3kvyB1 PRO 101 HD2 0.03 0.15 0.21 -0.04 3.68 4.03 3kvyB1 PRO 101 HD3 0.07 0.05 0.27 -0.04 3.65 4.00 3kvyB1 VAL 102 H 0.01 0.52 -0.38 -0.55 8.24 7.85 3kvyB1 VAL 102 HA 0.24 0.25 1.15 -0.75 4.13 5.01 3kvyB1 VAL 102 HB 0.01 0.03 0.13 -0.04 2.12 2.24 3kvyB1 VAL 102 HG13 0.20 -0.03 -0.19 -0.04 0.97 0.91 3kvyB1 VAL 102 HG23 0.11 -0.00 -0.07 -0.04 0.95 0.95 3kvyB1 LEU 103 H 0.17 0.78 0.44 -0.55 8.37 9.22 3kvyB1 LEU 103 HA 0.13 0.28 1.13 -0.75 4.35 5.13 3kvyB1 LEU 103 HB2 0.11 0.03 -0.02 -0.04 1.64 1.72 3kvyB1 LEU 103 HB3 0.08 -0.08 0.12 -0.04 1.64 1.72 3kvyB1 LEU 103 HG 0.01 -0.03 -0.15 -0.04 1.64 1.43 3kvyB1 LEU 103 HD13 0.15 0.06 -0.07 -0.04 0.93 1.02 3kvyB1 LEU 103 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.57 3kvyB1 SER 104 H 0.16 0.79 0.38 -0.55 8.46 9.25 3kvyB1 SER 104 HA 0.17 0.29 1.08 -0.75 4.49 5.27 3kvyB1 SER 104 HB2 0.38 0.00 -0.10 -0.04 3.95 4.19 3kvyB1 SER 104 HB3 0.34 -0.07 0.12 -0.04 3.93 4.29 3kvyB1 VAL 105 H 0.06 0.68 0.39 -0.55 8.24 8.82 3kvyB1 VAL 105 HA -0.01 0.27 1.18 -0.75 4.13 4.82 3kvyB1 VAL 105 HB 0.01 -0.07 -0.01 -0.04 2.12 2.00 3kvyB1 VAL 105 HG13 -0.10 0.06 -0.02 -0.04 0.97 0.87 3kvyB1 VAL 105 HG23 -0.07 0.01 -0.28 -0.04 0.95 0.58 3kvyB1 SER 106 H 0.05 0.49 0.32 -0.55 8.46 8.77 3kvyB1 SER 106 HA -0.08 0.36 0.89 -0.75 4.49 4.91 3kvyB1 SER 106 HB2 0.02 0.06 -0.08 -0.04 3.95 3.91 3kvyB1 SER 106 HB3 0.08 -0.06 -0.02 -0.04 3.93 3.89 3kvyB1 HIS 107 H -0.19 0.22 0.28 -0.55 8.41 8.17 3kvyB1 HIS 107 HA 0.18 0.22 0.81 -0.75 4.63 5.08 3kvyB1 HIS 107 HB2 0.02 -0.07 0.02 -0.04 3.26 3.19 3kvyB1 HIS 107 HB3 -0.01 0.07 -0.29 -0.04 3.20 2.93 3kvyB1 HIS 107 HD2 -0.03 0.05 -0.27 -0.04 6.97 6.67 3kvyB1 HIS 107 HE1 -0.03 -0.12 -0.05 -0.04 7.75 7.51 3kvyB1 GLY 108 H 0.11 0.21 0.29 -0.55 8.43 8.50 3kvyB1 GLY 108 HA2 0.09 0.07 0.43 -0.51 4.01 4.09 3kvyB1 GLY 108 HA3 0.16 0.10 0.49 -0.51 4.01 4.25 3kvyB1 MET 109 H 0.09 0.20 0.22 -0.55 8.47 8.43 3kvyB1 MET 109 HA 0.13 0.14 1.05 -0.75 4.52 5.08 3kvyB1 MET 109 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 3kvyB1 MET 109 HB3 0.05 -0.02 0.03 -0.04 2.03 2.04 3kvyB1 MET 109 HG2 0.05 0.02 -0.11 -0.04 2.63 2.55 3kvyB1 MET 109 HG3 0.04 -0.03 -0.17 -0.04 2.56 2.36 3kvyB1 MET 109 HE3 -0.02 0.01 0.02 -0.04 2.10 2.06 3kvyB1 GLY 110 H 0.06 0.10 0.05 -0.55 8.43 8.09 3kvyB1 GLY 110 HA2 0.05 0.09 0.44 -0.51 4.01 4.09 3kvyB1 GLY 110 HA3 0.06 0.20 0.83 -0.51 4.01 4.59 3kvyB1 VAL 111 H 0.05 0.20 0.25 -0.55 8.24 8.18 3kvyB1 VAL 111 HA -0.02 0.00 0.48 -0.75 4.13 3.84 3kvyB1 VAL 111 HB 0.11 0.03 0.18 -0.04 2.12 2.41 3kvyB1 VAL 111 HG13 0.21 0.02 -0.13 -0.04 0.97 1.02 3kvyB1 VAL 111 HG23 0.07 0.01 0.00 -0.04 0.95 0.99 3kvyB1 PRO 112 HA 0.07 0.08 0.48 -0.51 4.44 4.55 3kvyB1 PRO 112 HB2 0.05 0.06 0.02 -0.04 2.28 2.37 3kvyB1 PRO 112 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 3kvyB1 PRO 112 HG2 0.05 0.08 0.09 -0.04 2.03 2.21 3kvyB1 PRO 112 HG3 0.07 0.06 0.08 -0.04 2.03 2.19 3kvyB1 PRO 112 HD2 0.06 0.07 0.04 -0.04 3.68 3.81 3kvyB1 PRO 112 HD3 0.08 0.06 0.18 -0.04 3.65 3.93 3kvyB1 SER 113 H 0.06 0.16 -0.29 -0.55 8.46 7.84 3kvyB1 SER 113 HA 0.10 0.02 0.37 -0.75 4.49 4.24 3kvyB1 SER 113 HB2 0.08 -0.04 0.06 -0.04 3.95 4.02 3kvyB1 SER 113 HB3 0.11 0.03 -0.20 -0.04 3.93 3.83 3kvyB1 ILE 114 H -0.00 0.48 -0.12 -0.55 8.25 8.06 3kvyB1 ILE 114 HA -0.01 0.13 0.55 -0.75 4.18 4.09 3kvyB1 ILE 114 HB -0.44 0.01 -0.04 -0.04 1.89 1.38 3kvyB1 ILE 114 HG12 -0.09 -0.02 -0.17 -0.04 1.49 1.17 3kvyB1 ILE 114 HG13 -0.20 0.04 -0.03 -0.04 1.21 0.97 3kvyB1 ILE 114 HG23 -0.13 0.02 -0.01 -0.04 0.93 0.77 3kvyB1 ILE 114 HD13 -0.51 -0.01 -0.14 -0.04 0.88 0.18 3kvyB1 ALA 115 H -0.01 0.56 -0.18 -0.55 8.40 8.23 3kvyB1 ALA 115 HA -0.06 -0.00 0.36 -0.75 4.34 3.88 3kvyB1 ALA 115 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 3kvyB1 ILE 116 H 0.04 0.55 -0.16 -0.55 8.25 8.12 3kvyB1 ILE 116 HA 0.05 -0.01 0.41 -0.75 4.18 3.88 3kvyB1 ILE 116 HB 0.05 0.17 0.14 -0.04 1.89 2.20 3kvyB1 ILE 116 HG12 -0.09 -0.06 0.04 -0.04 1.49 1.34 3kvyB1 ILE 116 HG13 -0.00 0.10 0.09 -0.04 1.21 1.36 3kvyB1 ILE 116 HG23 -0.37 -0.02 -0.14 -0.04 0.93 0.36 3kvyB1 ILE 116 HD13 -0.14 -0.02 -0.02 -0.04 0.88 0.66 3kvyB1 MET 117 H -0.09 0.43 -0.21 -0.55 8.47 8.06 3kvyB1 MET 117 HA -0.43 -0.02 0.35 -0.75 4.52 3.66 3kvyB1 MET 117 HB2 -0.73 0.08 0.13 -0.04 2.15 1.59 3kvyB1 MET 117 HB3 -0.14 0.09 0.11 -0.04 2.03 2.04 3kvyB1 MET 117 HG2 -0.13 -0.08 -0.02 -0.04 2.63 2.36 3kvyB1 MET 117 HG3 -0.31 0.23 0.00 -0.04 2.56 2.44 3kvyB1 MET 117 HE3 0.10 -0.01 -0.19 -0.04 2.10 1.96 3kvyB1 LEU 118 H -0.07 0.59 -0.23 -0.55 8.37 8.11 3kvyB1 LEU 118 HA -0.04 0.02 0.27 -0.75 4.35 3.84 3kvyB1 LEU 118 HB2 -0.16 0.06 0.08 -0.04 1.64 1.57 3kvyB1 LEU 118 HB3 -0.18 -0.02 -0.09 -0.04 1.64 1.32 3kvyB1 LEU 118 HG -0.03 0.17 -0.06 -0.04 1.64 1.68 3kvyB1 LEU 118 HD13 -0.07 -0.03 -0.20 -0.04 0.93 0.58 3kvyB1 LEU 118 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.73 3kvyB1 HIS 119 H -0.02 0.56 -0.12 -0.55 8.41 8.28 3kvyB1 HIS 119 HA -0.05 0.03 0.40 -0.75 4.63 4.27 3kvyB1 HIS 119 HB2 -0.05 0.12 0.17 -0.04 3.26 3.46 3kvyB1 HIS 119 HB3 -0.04 -0.05 -0.04 -0.04 3.20 3.03 3kvyB1 HIS 119 HD2 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3kvyB1 HIS 119 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.61 3kvyB1 GLU 120 H -0.04 0.50 -0.16 -0.55 8.60 8.35 3kvyB1 GLU 120 HA 0.02 0.02 0.37 -0.75 4.29 3.94 3kvyB1 GLU 120 HB2 -0.65 0.15 0.02 -0.04 2.09 1.57 3kvyB1 GLU 120 HB3 -0.41 -0.07 -0.01 -0.04 1.99 1.47 3kvyB1 GLU 120 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.26 3kvyB1 GLU 120 HG3 -0.06 0.15 0.04 -0.04 2.34 2.43 3kvyB1 LEU 121 H 0.05 0.52 -0.27 -0.55 8.37 8.12 3kvyB1 LEU 121 HA 0.27 0.04 0.47 -0.75 4.35 4.38 3kvyB1 LEU 121 HB2 0.23 0.00 -0.03 -0.04 1.64 1.80 3kvyB1 LEU 121 HB3 0.06 0.05 0.05 -0.04 1.64 1.76 3kvyB1 LEU 121 HG 0.02 0.01 -0.41 -0.04 1.64 1.21 3kvyB1 LEU 121 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 3kvyB1 LEU 121 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.70 3kvyB1 ILE 122 H 0.00 0.71 -0.06 -0.55 8.25 8.36 3kvyB1 ILE 122 HA -0.00 0.06 0.42 -0.75 4.18 3.90 3kvyB1 ILE 122 HB -0.06 0.06 0.09 -0.04 1.89 1.94 3kvyB1 ILE 122 HG12 -0.07 0.00 -0.06 -0.04 1.49 1.33 3kvyB1 ILE 122 HG13 -0.06 -0.00 0.01 -0.04 1.21 1.11 3kvyB1 ILE 122 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.69 3kvyB1 ILE 122 HD13 -0.15 -0.02 -0.15 -0.04 0.88 0.52 3kvyB1 LYS 123 H 0.02 0.45 -0.28 -0.55 8.42 8.05 3kvyB1 LYS 123 HA -0.09 0.04 0.45 -0.75 4.32 3.97 3kvyB1 LYS 123 HB2 0.06 0.07 0.06 -0.04 1.87 2.01 3kvyB1 LYS 123 HB3 -0.00 -0.06 -0.06 -0.04 1.79 1.63 3kvyB1 LYS 123 HG2 -0.10 -0.05 -0.02 -0.04 1.46 1.25 3kvyB1 LYS 123 HG3 0.01 0.29 0.05 -0.04 1.46 1.77 3kvyB1 LYS 123 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 3kvyB1 LYS 123 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 3kvyB1 LYS 123 HE2 0.04 -0.01 -0.16 -0.04 2.99 2.81 3kvyB1 LYS 123 HE3 0.07 0.02 -0.09 -0.04 2.99 2.95 3kvyB1 LEU 124 H 0.12 0.45 -0.30 -0.55 8.37 8.09 3kvyB1 LEU 124 HA 0.19 -0.05 0.38 -0.75 4.35 4.12 3kvyB1 LEU 124 HB2 0.27 0.02 0.09 -0.04 1.64 1.98 3kvyB1 LEU 124 HB3 0.05 0.18 0.16 -0.04 1.64 1.98 3kvyB1 LEU 124 HG 0.07 -0.07 -0.09 -0.04 1.64 1.51 3kvyB1 LEU 124 HD13 -0.58 -0.02 -0.11 -0.04 0.93 0.18 3kvyB1 LEU 124 HD23 -0.65 0.01 -0.40 -0.04 0.89 -0.19 3kvyB1 LEU 125 H 0.03 0.58 -0.19 -0.55 8.37 8.25 3kvyB1 LEU 125 HA 0.05 0.06 0.32 -0.75 4.35 4.02 3kvyB1 LEU 125 HB2 0.03 0.08 0.03 -0.04 1.64 1.74 3kvyB1 LEU 125 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.56 3kvyB1 LEU 125 HG -0.02 0.12 -0.02 -0.04 1.64 1.68 3kvyB1 LEU 125 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.70 3kvyB1 LEU 125 HD23 -0.00 0.00 -0.13 -0.04 0.89 0.72 3kvyB1 TYR 126 H 0.09 0.41 -0.36 -0.55 8.29 7.89 3kvyB1 TYR 126 HA -0.02 0.13 0.48 -0.75 4.56 4.40 3kvyB1 TYR 126 HB2 -0.09 0.01 -0.11 -0.04 3.06 2.83 3kvyB1 TYR 126 HB3 -0.21 0.03 0.13 -0.04 2.98 2.89 3kvyB1 TYR 126 HD2 -0.40 0.17 -0.04 -0.04 7.15 6.83 3kvyB1 TYR 126 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.66 3kvyB1 HIS 127 H -0.12 0.68 -0.04 -0.55 8.41 8.39 3kvyB1 HIS 127 HA -0.45 0.02 0.45 -0.75 4.63 3.90 3kvyB1 HIS 127 HB2 -0.48 0.10 0.10 -0.04 3.26 2.94 3kvyB1 HIS 127 HB3 -0.49 -0.10 0.00 -0.04 3.20 2.58 3kvyB1 HIS 127 HD2 -0.35 -0.05 -0.27 -0.04 6.97 6.25 3kvyB1 HIS 127 HE1 0.07 0.04 -0.08 -0.04 7.75 7.74 3kvyB1 ALA 128 H 0.06 0.43 -0.45 -0.55 8.40 7.89 3kvyB1 ALA 128 HA 0.08 -0.11 0.08 -0.75 4.34 3.65 3kvyB1 ALA 128 HB3 0.27 -0.02 -0.17 -0.04 1.41 1.45 3kvyB1 HIS 129 H -0.17 0.29 -0.60 -0.55 8.41 7.39 3kvyB1 HIS 129 HA -0.08 0.05 0.35 -0.75 4.63 4.20 3kvyB1 HIS 129 HB2 0.00 0.15 0.15 -0.04 3.26 3.52 3kvyB1 HIS 129 HB3 -0.02 -0.08 0.22 -0.04 3.20 3.28 3kvyB1 HIS 129 HD2 -0.25 0.09 0.08 -0.04 6.97 6.85 3kvyB1 HIS 129 HE1 -0.02 -0.09 0.01 -0.04 7.75 7.61 3kvyB1 CYS 130 H 0.06 0.36 -0.04 -0.55 8.50 8.33 3kvyB1 CYS 130 HA 0.05 0.27 0.52 -0.75 4.58 4.67 3kvyB1 CYS 130 HB2 0.04 -0.15 0.02 -0.04 2.97 2.84 3kvyB1 CYS 130 HB3 0.02 0.10 0.01 -0.04 2.97 3.06 3kvyB1 SER 131 H -0.01 0.39 0.19 -0.55 8.46 8.48 3kvyB1 SER 131 HA -0.02 0.17 0.67 -0.75 4.49 4.56 3kvyB1 SER 131 HB2 -0.09 0.05 -0.41 -0.04 3.95 3.47 3kvyB1 SER 131 HB3 -0.01 0.01 -0.30 -0.04 3.93 3.60 3kvyB1 GLY 132 H -0.07 0.45 0.08 -0.55 8.43 8.34 3kvyB1 GLY 132 HA2 -0.07 -0.06 0.37 -0.51 4.01 3.75 3kvyB1 GLY 132 HA3 -0.10 0.05 0.43 -0.51 4.01 3.88 3kvyB1 VAL 133 H -0.04 0.01 -0.14 -0.55 8.24 7.51 3kvyB1 VAL 133 HA -0.12 0.37 0.58 -0.75 4.13 4.20 3kvyB1 VAL 133 HB -0.02 -0.10 -0.08 -0.04 2.12 1.89 3kvyB1 VAL 133 HG13 0.00 -0.04 -0.35 -0.04 0.97 0.54 3kvyB1 VAL 133 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.64 3kvyB1 THR 134 H -0.03 0.64 0.36 -0.55 8.28 8.70 3kvyB1 THR 134 HA 0.07 0.24 0.90 -0.75 4.39 4.85 3kvyB1 THR 134 HB 0.42 -0.02 0.13 -0.04 4.32 4.80 3kvyB1 THR 134 HG23 0.18 -0.03 -0.19 -0.04 1.22 1.14 3kvyB1 LEU 135 H 0.07 0.63 0.27 -0.55 8.37 8.78 3kvyB1 LEU 135 HA 0.14 0.33 1.07 -0.75 4.35 5.14 3kvyB1 LEU 135 HB2 -0.01 0.06 0.04 -0.04 1.64 1.69 3kvyB1 LEU 135 HB3 0.17 -0.11 -0.09 -0.04 1.64 1.57 3kvyB1 LEU 135 HG 0.10 0.05 -0.04 -0.04 1.64 1.70 3kvyB1 LEU 135 HD13 0.02 0.02 -0.31 -0.04 0.93 0.62 3kvyB1 LEU 135 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.63 3kvyB1 ILE 136 H 0.14 0.67 0.34 -0.55 8.25 8.85 3kvyB1 ILE 136 HA 0.11 0.18 1.10 -0.75 4.18 4.81 3kvyB1 ILE 136 HB 0.01 -0.01 0.04 -0.04 1.89 1.88 3kvyB1 ILE 136 HG12 -0.04 0.01 -0.27 -0.04 1.49 1.15 3kvyB1 ILE 136 HG13 0.10 0.00 -0.53 -0.04 1.21 0.74 3kvyB1 ILE 136 HG23 -0.10 -0.02 -0.28 -0.04 0.93 0.49 3kvyB1 ILE 136 HD13 -0.21 0.01 -0.16 -0.04 0.88 0.48 3kvyB1 ARG 137 H -0.34 0.56 0.35 -0.55 8.46 8.48 3kvyB1 ARG 137 HA -0.22 0.25 1.01 -0.75 4.34 4.62 3kvyB1 ARG 137 HB2 -1.02 -0.01 0.02 -0.04 1.90 0.85 3kvyB1 ARG 137 HB3 -0.70 -0.05 0.18 -0.04 1.80 1.19 3kvyB1 ARG 137 HG2 -0.21 -0.08 -0.37 -0.04 1.67 0.97 3kvyB1 ARG 137 HG3 -0.11 0.17 -0.12 -0.04 1.67 1.57 3kvyB1 ARG 137 HD2 -0.22 0.02 -0.15 -0.04 3.22 2.83 3kvyB1 ARG 137 HD3 -0.42 -0.02 -0.17 -0.04 3.22 2.56 3kvyB1 ILE 138 H -0.17 0.72 0.36 -0.55 8.25 8.62 3kvyB1 ILE 138 HA -0.14 0.43 1.03 -0.75 4.18 4.74 3kvyB1 ILE 138 HB -0.18 -0.03 -0.02 -0.04 1.89 1.63 3kvyB1 ILE 138 HG12 -0.29 0.07 -0.01 -0.04 1.49 1.22 3kvyB1 ILE 138 HG13 -0.22 -0.13 0.04 -0.04 1.21 0.86 3kvyB1 ILE 138 HG23 -0.21 0.02 -0.19 -0.04 0.93 0.51 3kvyB1 ILE 138 HD13 -0.61 0.00 -0.14 -0.04 0.88 0.09 3kvyB1 GLY 139 H -0.10 0.52 0.32 -0.55 8.43 8.62 3kvyB1 GLY 139 HA2 -0.07 0.08 0.91 -0.51 4.01 4.42 3kvyB1 GLY 139 HA3 -0.05 -0.06 0.29 -0.51 4.01 3.68 3kvyB1 THR 140 H -0.02 0.10 0.26 -0.55 8.28 8.07 3kvyB1 THR 140 HA -0.04 0.36 1.01 -0.75 4.39 4.97 3kvyB1 THR 140 HB 0.01 0.04 0.14 -0.04 4.32 4.47 3kvyB1 THR 140 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 3kvyB1 SER 141 H -0.02 0.48 0.39 -0.55 8.46 8.77 3kvyB1 SER 141 HA 0.01 0.09 0.73 -0.75 4.49 4.56 3kvyB1 SER 141 HB2 -0.03 0.00 -0.02 -0.04 3.95 3.86 3kvyB1 SER 141 HB3 -0.03 -0.03 -0.37 -0.04 3.93 3.46 3kvyB1 GLY 142 H -0.04 0.61 0.41 -0.55 8.43 8.86 3kvyB1 GLY 142 HA2 -0.03 0.01 1.05 -0.51 4.01 4.53 3kvyB1 GLY 142 HA3 -0.06 0.09 0.45 -0.51 4.01 3.97 3kvyB1 GLY 143 H -0.03 0.51 0.37 -0.55 8.43 8.73 3kvyB1 GLY 143 HA2 -0.03 0.27 0.89 -0.51 4.01 4.63 3kvyB1 GLY 143 HA3 -0.03 0.05 0.37 -0.51 4.01 3.89 3kvyB1 ILE 144 H 0.01 0.81 0.18 -0.55 8.25 8.70 3kvyB1 ILE 144 HA -0.01 -0.06 0.87 -0.75 4.18 4.23 3kvyB1 ILE 144 HB 0.12 0.18 0.05 -0.04 1.89 2.20 3kvyB1 ILE 144 HG12 -0.03 -0.01 -0.33 -0.04 1.49 1.08 3kvyB1 ILE 144 HG13 -0.03 -0.03 -0.53 -0.04 1.21 0.58 3kvyB1 ILE 144 HG23 0.00 0.02 -0.09 -0.04 0.93 0.83 3kvyB1 ILE 144 HD13 -0.08 0.03 -0.23 -0.04 0.88 0.56 3kvyB1 GLY 145 H -0.05 -0.01 0.05 -0.55 8.43 7.88 3kvyB1 GLY 145 HA2 -0.11 -0.01 0.27 -0.51 4.01 3.65 3kvyB1 GLY 145 HA3 -0.19 0.14 0.37 -0.51 4.01 3.82 3kvyB1 LEU 146 H -0.01 0.02 -0.25 -0.55 8.37 7.58 3kvyB1 LEU 146 HA 0.01 0.20 0.79 -0.75 4.35 4.60 3kvyB1 LEU 146 HB2 -0.01 -0.14 -0.11 -0.04 1.64 1.34 3kvyB1 LEU 146 HB3 -0.02 0.09 -0.09 -0.04 1.64 1.58 3kvyB1 LEU 146 HG 0.05 0.15 -0.29 -0.04 1.64 1.51 3kvyB1 LEU 146 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 3kvyB1 LEU 146 HD23 0.02 0.02 -0.02 -0.04 0.89 0.88 3kvyB1 GLU 147 H -0.01 0.15 0.06 -0.55 8.60 8.25 3kvyB1 GLU 147 HA -0.02 0.05 0.48 -0.75 4.29 4.05 3kvyB1 GLU 147 HB2 -0.00 0.07 0.06 -0.04 2.09 2.18 3kvyB1 GLU 147 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.01 3kvyB1 GLU 147 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.27 3kvyB1 GLU 147 HG3 -0.04 0.07 -0.19 -0.04 2.34 2.14 3kvyB1 PRO 148 HA -0.12 -0.01 0.22 -0.51 4.44 4.02 3kvyB1 PRO 148 HB2 0.12 0.06 -0.04 -0.04 2.28 2.38 3kvyB1 PRO 148 HB3 0.08 0.07 -0.16 -0.04 2.02 1.97 3kvyB1 PRO 148 HG2 0.05 0.06 0.07 -0.04 2.03 2.17 3kvyB1 PRO 148 HG3 0.02 -0.18 0.05 -0.04 2.03 1.88 3kvyB1 PRO 148 HD2 0.01 0.12 0.18 -0.04 3.68 3.96 3kvyB1 PRO 148 HD3 -0.01 0.13 0.21 -0.04 3.65 3.95 3kvyB1 GLY 149 H -0.49 0.57 0.21 -0.55 8.43 8.18 3kvyB1 GLY 149 HA2 -1.21 -0.00 0.40 -0.51 4.01 2.69 3kvyB1 GLY 149 HA3 -0.97 0.11 0.69 -0.51 4.01 3.33 3kvyB1 SER 150 H -0.19 0.28 -0.20 -0.55 8.46 7.79 3kvyB1 SER 150 HA -0.05 0.20 0.58 -0.75 4.49 4.47 3kvyB1 SER 150 HB2 -0.07 -0.11 -0.02 -0.04 3.95 3.71 3kvyB1 SER 150 HB3 -0.03 0.02 -0.14 -0.04 3.93 3.74 3kvyB1 VAL 151 H 0.03 0.71 0.34 -0.55 8.24 8.78 3kvyB1 VAL 151 HA -0.10 0.15 0.95 -0.75 4.13 4.37 3kvyB1 VAL 151 HB 0.15 0.04 0.09 -0.04 2.12 2.36 3kvyB1 VAL 151 HG13 0.00 -0.03 -0.34 -0.04 0.97 0.57 3kvyB1 VAL 151 HG23 -0.36 0.01 -0.16 -0.04 0.95 0.40 3kvyB1 VAL 152 H -0.05 0.71 0.26 -0.55 8.24 8.61 3kvyB1 VAL 152 HA -0.02 0.29 1.02 -0.75 4.13 4.66 3kvyB1 VAL 152 HB -0.05 -0.08 -0.03 -0.04 2.12 1.92 3kvyB1 VAL 152 HG13 -0.04 -0.02 -0.37 -0.04 0.97 0.50 3kvyB1 VAL 152 HG23 -0.04 0.01 -0.31 -0.04 0.95 0.56 3kvyB1 ILE 153 H -0.02 0.79 0.33 -0.55 8.25 8.80 3kvyB1 ILE 153 HA -0.04 0.22 1.05 -0.75 4.18 4.66 3kvyB1 ILE 153 HB -0.02 -0.02 0.13 -0.04 1.89 1.94 3kvyB1 ILE 153 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 3kvyB1 ILE 153 HG13 0.00 -0.03 -0.25 -0.04 1.21 0.89 3kvyB1 ILE 153 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.76 3kvyB1 ILE 153 HD13 0.00 0.01 -0.25 -0.04 0.88 0.60 3kvyB1 THR 154 H -0.04 0.57 0.21 -0.55 8.28 8.47 3kvyB1 THR 154 HA -0.03 0.21 0.34 -0.75 4.39 4.15 3kvyB1 THR 154 HB -0.02 -0.06 0.10 -0.04 4.32 4.30 3kvyB1 THR 154 HG23 -0.01 -0.03 -0.37 -0.04 1.22 0.77 3kvyB1 ARG 155 H -0.03 0.55 0.31 -0.55 8.46 8.74 3kvyB1 ARG 155 HA -0.01 0.13 0.70 -0.75 4.34 4.40 3kvyB1 ARG 155 HB2 -0.03 0.02 0.04 -0.04 1.90 1.89 3kvyB1 ARG 155 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 3kvyB1 ARG 155 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.55 3kvyB1 ARG 155 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3kvyB1 ARG 155 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 3kvyB1 ARG 155 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3kvyB1 GLN 156 H -0.02 0.17 0.14 -0.55 8.47 8.20 3kvyB1 GLN 156 HA 0.00 0.14 0.91 -0.75 4.36 4.65 3kvyB1 GLN 156 HB2 -0.01 -0.03 -0.16 -0.04 2.15 1.91 3kvyB1 GLN 156 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 3kvyB1 GLN 156 HG2 0.01 0.13 -0.06 -0.04 2.40 2.45 3kvyB1 GLN 156 HG3 0.00 -0.04 0.06 -0.04 2.39 2.38 3kvyB1 GLN 156 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 3kvyB1 GLN 156 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 3kvyB1 ALA 157 H 0.01 0.52 0.18 -0.55 8.40 8.57 3kvyB1 ALA 157 HA 0.01 0.14 0.86 -0.75 4.34 4.60 3kvyB1 ALA 157 HB3 0.02 -0.03 -0.10 -0.04 1.41 1.27 3kvyB1 VAL 158 H 0.04 0.40 0.32 -0.55 8.24 8.45 3kvyB1 VAL 158 HA 0.06 0.16 0.68 -0.75 4.13 4.28 3kvyB1 VAL 158 HB 0.02 0.00 -0.28 -0.04 2.12 1.82 3kvyB1 VAL 158 HG13 0.12 -0.07 -0.27 -0.04 0.97 0.71 3kvyB1 VAL 158 HG23 0.04 0.02 -0.49 -0.04 0.95 0.48 3kvyB1 ASP 159 H 0.09 0.57 0.26 -0.55 8.40 8.78 3kvyB1 ASP 159 HA 0.09 0.20 0.78 -0.75 4.63 4.95 3kvyB1 ASP 159 HB2 0.06 0.01 0.29 -0.04 2.71 3.03 3kvyB1 ASP 159 HB3 0.08 0.22 0.28 -0.04 2.70 3.24 3kvyB1 PRO 160 HA 0.21 0.15 0.39 -0.51 4.44 4.68 3kvyB1 PRO 160 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 3kvyB1 PRO 160 HB3 0.11 0.09 0.17 -0.04 2.02 2.35 3kvyB1 PRO 160 HG2 0.04 -0.02 0.17 -0.04 2.03 2.17 3kvyB1 PRO 160 HG3 0.08 0.08 0.21 -0.04 2.03 2.36 3kvyB1 PRO 160 HD2 0.04 0.07 0.27 -0.04 3.68 4.01 3kvyB1 PRO 160 HD3 0.08 0.22 0.38 -0.04 3.65 4.29 3kvyB1 CYS 161 H -0.01 -0.04 -0.51 -0.55 8.50 7.39 3kvyB1 CYS 161 HA -0.53 0.25 0.84 -0.75 4.58 4.38 3kvyB1 CYS 161 HB2 -0.08 -0.08 -0.01 -0.04 2.97 2.76 3kvyB1 CYS 161 HB3 -0.17 0.06 0.10 -0.04 2.97 2.92 3kvyB1 PHE 162 H 0.16 0.40 -0.22 -0.55 8.34 8.13 3kvyB1 PHE 162 HA -0.00 0.08 0.15 -0.75 4.62 4.10 3kvyB1 PHE 162 HB2 -0.00 0.17 0.18 -0.04 3.15 3.45 3kvyB1 PHE 162 HB3 -0.02 0.02 0.10 -0.04 3.06 3.12 3kvyB1 PHE 162 HD2 -0.01 0.04 -0.17 -0.04 7.28 7.10 3kvyB1 PHE 162 HE2 -0.10 -0.01 -0.16 -0.04 7.38 7.07 3kvyB1 PHE 162 HZ -0.28 0.02 -0.09 -0.04 7.32 6.93 3kvyB1 LYS 163 H 0.08 -0.10 -0.13 -0.55 8.42 7.72 3kvyB1 LYS 163 HA 0.07 0.33 0.61 -0.75 4.32 4.56 3kvyB1 LYS 163 HB2 0.03 -0.12 0.04 -0.04 1.87 1.78 3kvyB1 LYS 163 HB3 0.03 0.08 -0.05 -0.04 1.79 1.80 3kvyB1 LYS 163 HG2 0.02 0.13 -0.15 -0.04 1.46 1.42 3kvyB1 LYS 163 HG3 0.00 -0.07 -0.25 -0.04 1.46 1.11 3kvyB1 LYS 163 HD2 -0.00 -0.06 -0.06 -0.04 1.69 1.52 3kvyB1 LYS 163 HD3 0.00 0.04 -0.07 -0.04 1.68 1.62 3kvyB1 LYS 163 HE2 -0.02 0.06 -0.05 -0.04 2.99 2.94 3kvyB1 LYS 163 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 3kvyB1 PRO 164 HA 0.05 0.30 0.64 -0.51 4.44 4.92 3kvyB1 PRO 164 HB2 0.03 -0.15 0.23 -0.04 2.28 2.35 3kvyB1 PRO 164 HB3 0.03 0.10 0.09 -0.04 2.02 2.19 3kvyB1 PRO 164 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 3kvyB1 PRO 164 HG3 0.02 0.08 0.10 -0.04 2.03 2.18 3kvyB1 PRO 164 HD2 0.03 0.06 0.14 -0.04 3.68 3.87 3kvyB1 PRO 164 HD3 0.04 0.29 0.26 -0.04 3.65 4.21 3kvyB1 GLU 165 H 0.06 0.52 0.12 -0.55 8.60 8.75 3kvyB1 GLU 165 HA 0.07 0.30 0.93 -0.75 4.29 4.82 3kvyB1 GLU 165 HB2 0.03 -0.07 -0.11 -0.04 2.09 1.90 3kvyB1 GLU 165 HB3 0.02 0.00 -0.12 -0.04 1.99 1.86 3kvyB1 GLU 165 HG2 0.02 0.08 -0.23 -0.04 2.34 2.17 3kvyB1 GLU 165 HG3 0.03 -0.12 -0.66 -0.04 2.34 1.55 3kvyB1 PHE 166 H 0.16 0.72 0.26 -0.55 8.34 8.92 3kvyB1 PHE 166 HA 0.01 0.10 0.95 -0.75 4.62 4.93 3kvyB1 PHE 166 HB2 0.01 0.02 -0.16 -0.04 3.15 2.97 3kvyB1 PHE 166 HB3 -0.00 0.03 0.06 -0.04 3.06 3.11 3kvyB1 PHE 166 HD2 0.00 -0.01 -0.12 -0.04 7.28 7.11 3kvyB1 PHE 166 HE2 0.01 -0.04 -0.10 -0.04 7.38 7.22 3kvyB1 PHE 166 HZ 0.01 -0.04 -0.07 -0.04 7.32 7.19 3kvyB1 GLU 167 H -0.36 0.13 0.10 -0.55 8.60 7.92 3kvyB1 GLU 167 HA -0.23 0.35 0.92 -0.75 4.29 4.57 3kvyB1 GLU 167 HB2 -0.13 -0.03 -0.00 -0.04 2.09 1.89 3kvyB1 GLU 167 HB3 -0.21 -0.05 0.06 -0.04 1.99 1.75 3kvyB1 GLU 167 HG2 -0.13 -0.03 -0.15 -0.04 2.34 1.98 3kvyB1 GLU 167 HG3 -0.11 0.07 -0.07 -0.04 2.34 2.20 3kvyB1 GLN 168 H -0.20 0.78 0.41 -0.55 8.47 8.91 3kvyB1 GLN 168 HA -0.23 0.08 0.72 -0.75 4.36 4.18 3kvyB1 GLN 168 HB2 -0.23 0.01 -0.24 -0.04 2.15 1.65 3kvyB1 GLN 168 HB3 -0.06 0.03 -0.04 -0.04 2.02 1.92 3kvyB1 GLN 168 HG2 -0.01 0.07 -0.18 -0.04 2.40 2.23 3kvyB1 GLN 168 HG3 0.03 -0.04 0.03 -0.04 2.39 2.37 3kvyB1 GLN 168 HE21 0.14 0.01 -0.07 -0.04 6.97 7.00 3kvyB1 GLN 168 HE22 0.09 -0.01 -0.05 -0.04 7.69 7.68 3kvyB1 ILE 169 H -0.06 0.15 0.09 -0.55 8.25 7.88 3kvyB1 ILE 169 HA -0.04 0.33 0.78 -0.75 4.18 4.50 3kvyB1 ILE 169 HB -0.03 -0.02 0.09 -0.04 1.89 1.89 3kvyB1 ILE 169 HG12 -0.04 0.05 -0.24 -0.04 1.49 1.21 3kvyB1 ILE 169 HG13 -0.06 -0.09 -0.20 -0.04 1.21 0.82 3kvyB1 ILE 169 HG23 -0.02 -0.02 -0.38 -0.04 0.93 0.47 3kvyB1 ILE 169 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.75 3kvyB1 VAL 170 H -0.02 0.89 0.24 -0.55 8.24 8.80 3kvyB1 VAL 170 HA -0.01 0.12 0.90 -0.75 4.13 4.39 3kvyB1 VAL 170 HB -0.00 0.07 0.09 -0.04 2.12 2.24 3kvyB1 VAL 170 HG13 0.00 0.01 -0.10 -0.04 0.97 0.83 3kvyB1 VAL 170 HG23 0.01 0.02 -0.23 -0.04 0.95 0.70 3kvyB1 LEU 171 H -0.01 0.19 0.12 -0.55 8.37 8.12 3kvyB1 LEU 171 HA -0.01 0.04 0.32 -0.75 4.35 3.94 3kvyB1 LEU 171 HB2 -0.01 0.16 0.08 -0.04 1.64 1.83 3kvyB1 LEU 171 HB3 -0.01 0.02 0.21 -0.04 1.64 1.82 3kvyB1 LEU 171 HG -0.01 -0.06 -0.16 -0.04 1.64 1.37 3kvyB1 LEU 171 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.89 3kvyB1 LEU 171 HD23 -0.02 0.00 0.05 -0.04 0.89 0.88 3kvyB1 GLY 172 H -0.01 0.04 -0.49 -0.55 8.43 7.42 3kvyB1 GLY 172 HA2 -0.01 -0.03 0.19 -0.51 4.01 3.65 3kvyB1 GLY 172 HA3 -0.01 0.16 0.46 -0.51 4.01 4.11 3kvyB1 LYS 173 H -0.01 0.51 -0.43 -0.55 8.42 7.94 3kvyB1 LYS 173 HA -0.02 0.14 0.90 -0.75 4.32 4.59 3kvyB1 LYS 173 HB2 -0.01 0.13 0.07 -0.04 1.87 2.02 3kvyB1 LYS 173 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.76 3kvyB1 LYS 173 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 3kvyB1 LYS 173 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 3kvyB1 LYS 173 HD2 -0.01 -0.10 -0.43 -0.04 1.69 1.11 3kvyB1 LYS 173 HD3 -0.01 0.11 -0.07 -0.04 1.68 1.67 3kvyB1 LYS 173 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3kvyB1 LYS 173 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3kvyB1 ARG 174 H -0.02 0.13 0.15 -0.55 8.46 8.16 3kvyB1 ARG 174 HA -0.05 0.10 0.61 -0.75 4.34 4.25 3kvyB1 ARG 174 HB2 -0.03 -0.00 0.13 -0.04 1.90 1.96 3kvyB1 ARG 174 HB3 -0.04 0.01 -0.08 -0.04 1.80 1.65 3kvyB1 ARG 174 HG2 -0.05 -0.02 -0.09 -0.04 1.67 1.47 3kvyB1 ARG 174 HG3 -0.04 -0.01 -0.05 -0.04 1.67 1.54 3kvyB1 ARG 174 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 3kvyB1 ARG 174 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 3kvyB1 GLU 175 H -0.06 0.64 0.44 -0.55 8.60 9.08 3kvyB1 GLU 175 HA -0.02 0.14 0.82 -0.75 4.29 4.48 3kvyB1 GLU 175 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 3kvyB1 GLU 175 HB3 -0.01 0.03 0.01 -0.04 1.99 1.99 3kvyB1 GLU 175 HG2 -0.01 0.07 -0.04 -0.04 2.34 2.31 3kvyB1 GLU 175 HG3 -0.01 0.03 -0.26 -0.04 2.34 2.06 3kvyB1 VAL 176 H -0.01 0.24 0.17 -0.55 8.24 8.08 3kvyB1 VAL 176 HA -0.05 0.41 1.15 -0.75 4.13 4.89 3kvyB1 VAL 176 HB -0.01 -0.02 -0.09 -0.04 2.12 1.97 3kvyB1 VAL 176 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.62 3kvyB1 VAL 176 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.82 3kvyB1 ARG 177 H 0.07 0.45 0.32 -0.55 8.46 8.74 3kvyB1 ARG 177 HA 0.04 0.17 0.89 -0.75 4.34 4.69 3kvyB1 ARG 177 HB2 0.13 -0.05 0.03 -0.04 1.90 1.97 3kvyB1 ARG 177 HB3 0.05 0.09 0.13 -0.04 1.80 2.02 3kvyB1 ARG 177 HG2 0.05 0.10 -0.30 -0.04 1.67 1.47 3kvyB1 ARG 177 HG3 0.11 -0.02 -0.23 -0.04 1.67 1.48 3kvyB1 ARG 177 HD2 0.07 -0.03 -0.11 -0.04 3.22 3.11 3kvyB1 ARG 177 HD3 0.09 -0.03 -0.12 -0.04 3.22 3.11 3kvyB1 ASN 178 H 0.03 0.15 0.17 -0.55 8.53 8.34 3kvyB1 ASN 178 HA 0.04 0.22 0.70 -0.75 4.76 4.96 3kvyB1 ASN 178 HB2 0.02 0.02 0.14 -0.04 2.88 3.02 3kvyB1 ASN 178 HB3 0.01 0.03 0.16 -0.04 2.79 2.95 3kvyB1 ASN 178 HD21 0.01 -0.01 0.07 -0.04 7.03 7.06 3kvyB1 ASN 178 HD22 0.02 0.14 0.16 -0.04 7.74 8.02 3kvyB1 THR 179 H 0.03 0.39 0.11 -0.55 8.28 8.26 3kvyB1 THR 179 HA 0.01 0.26 0.81 -0.75 4.39 4.72 3kvyB1 THR 179 HB 0.03 -0.11 0.09 -0.04 4.32 4.28 3kvyB1 THR 179 HG23 0.09 0.00 -0.32 -0.04 1.22 0.95 3kvyB1 ASP 180 H 0.01 0.07 -0.13 -0.55 8.40 7.80 3kvyB1 ASP 180 HA 0.01 0.06 0.76 -0.75 4.63 4.70 3kvyB1 ASP 180 HB2 0.00 -0.01 0.03 -0.04 2.71 2.68 3kvyB1 ASP 180 HB3 0.00 0.11 0.06 -0.04 2.70 2.83 3kvyB1 LEU 181 H 0.00 0.43 0.32 -0.55 8.37 8.58 3kvyB1 LEU 181 HA 0.00 0.17 0.92 -0.75 4.35 4.69 3kvyB1 LEU 181 HB2 0.01 0.21 0.04 -0.04 1.64 1.85 3kvyB1 LEU 181 HB3 0.02 0.07 0.10 -0.04 1.64 1.79 3kvyB1 LEU 181 HG 0.03 -0.03 -0.43 -0.04 1.64 1.17 3kvyB1 LEU 181 HD13 0.04 -0.06 -0.22 -0.04 0.93 0.65 3kvyB1 LEU 181 HD23 0.09 0.01 -0.17 -0.04 0.89 0.78 3kvyB1 ASP 182 H 0.00 0.23 0.21 -0.55 8.40 8.30 3kvyB1 ASP 182 HA 0.00 0.02 0.44 -0.75 4.63 4.34 3kvyB1 ASP 182 HB2 0.01 0.08 0.23 -0.04 2.71 2.99 3kvyB1 ASP 182 HB3 0.01 0.06 0.25 -0.04 2.70 2.97 3kvyB1 GLU 183 H 0.01 0.16 0.28 -0.55 8.60 8.51 3kvyB1 GLU 183 HA 0.00 0.14 0.44 -0.75 4.29 4.12 3kvyB1 GLU 183 HB2 0.01 -0.01 0.22 -0.04 2.09 2.27 3kvyB1 GLU 183 HB3 0.01 0.02 -0.03 -0.04 1.99 1.94 3kvyB1 GLU 183 HG2 -0.00 0.09 0.11 -0.04 2.34 2.50 3kvyB1 GLU 183 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 3kvyB1 GLN 184 H 0.02 0.10 -0.04 -0.55 8.47 8.00 3kvyB1 GLN 184 HA 0.02 0.11 0.47 -0.75 4.36 4.20 3kvyB1 GLN 184 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 3kvyB1 GLN 184 HB3 0.03 -0.01 0.09 -0.04 2.02 2.08 3kvyB1 GLN 184 HG2 0.06 0.03 -0.17 -0.04 2.40 2.28 3kvyB1 GLN 184 HG3 0.04 0.00 0.04 -0.04 2.39 2.42 3kvyB1 GLN 184 HE21 0.04 0.04 -0.01 -0.04 6.97 7.00 3kvyB1 GLN 184 HE22 0.05 0.02 -0.04 -0.04 7.69 7.68 3kvyB1 LEU 185 H 0.03 0.06 -0.27 -0.55 8.37 7.65 3kvyB1 LEU 185 HA 0.06 0.09 0.35 -0.75 4.35 4.09 3kvyB1 LEU 185 HB2 0.02 -0.08 0.07 -0.04 1.64 1.61 3kvyB1 LEU 185 HB3 -0.01 0.12 -0.05 -0.04 1.64 1.66 3kvyB1 LEU 185 HG 0.07 0.03 -0.05 -0.04 1.64 1.65 3kvyB1 LEU 185 HD13 -0.00 -0.00 -0.29 -0.04 0.93 0.60 3kvyB1 LEU 185 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.55 3kvyB1 VAL 186 H 0.00 0.35 -0.25 -0.55 8.24 7.79 3kvyB1 VAL 186 HA -0.03 0.03 0.34 -0.75 4.13 3.72 3kvyB1 VAL 186 HB -0.02 -0.02 -0.05 -0.04 2.12 1.99 3kvyB1 VAL 186 HG13 -0.01 0.00 0.04 -0.04 0.97 0.97 3kvyB1 VAL 186 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.73 3kvyB1 GLN 187 H 0.01 0.44 -0.17 -0.55 8.47 8.21 3kvyB1 GLN 187 HA 0.01 0.03 0.47 -0.75 4.36 4.11 3kvyB1 GLN 187 HB2 0.02 0.10 0.16 -0.04 2.15 2.38 3kvyB1 GLN 187 HB3 0.02 -0.02 0.04 -0.04 2.02 2.01 3kvyB1 GLN 187 HG2 0.01 0.19 0.11 -0.04 2.40 2.66 3kvyB1 GLN 187 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 3kvyB1 GLN 187 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.90 3kvyB1 GLN 187 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 3kvyB1 GLU 188 H 0.04 0.53 -0.13 -0.55 8.60 8.50 3kvyB1 GLU 188 HA 0.07 0.03 0.48 -0.75 4.29 4.11 3kvyB1 GLU 188 HB2 0.11 0.04 0.09 -0.04 2.09 2.29 3kvyB1 GLU 188 HB3 0.13 0.10 0.13 -0.04 1.99 2.31 3kvyB1 GLU 188 HG2 0.33 -0.01 -0.17 -0.04 2.34 2.44 3kvyB1 GLU 188 HG3 0.14 -0.02 0.01 -0.04 2.34 2.43 3kvyB1 LEU 189 H 0.01 0.60 -0.16 -0.55 8.37 8.27 3kvyB1 LEU 189 HA 0.04 0.02 0.36 -0.75 4.35 4.02 3kvyB1 LEU 189 HB2 -0.05 0.15 0.15 -0.04 1.64 1.84 3kvyB1 LEU 189 HB3 -0.03 -0.04 -0.12 -0.04 1.64 1.41 3kvyB1 LEU 189 HG -0.11 -0.06 -0.11 -0.04 1.64 1.32 3kvyB1 LEU 189 HD13 -0.38 0.00 -0.09 -0.04 0.93 0.42 3kvyB1 LEU 189 HD23 -0.19 0.01 -0.16 -0.04 0.89 0.52 3kvyB1 ALA 190 H 0.01 0.52 -0.25 -0.55 8.40 8.14 3kvyB1 ALA 190 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 3kvyB1 ALA 190 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 3kvyB1 ARG 191 H 0.03 0.53 -0.16 -0.55 8.46 8.31 3kvyB1 ARG 191 HA 0.01 -0.00 0.48 -0.75 4.34 4.08 3kvyB1 ARG 191 HB2 0.04 0.15 0.17 -0.04 1.90 2.23 3kvyB1 ARG 191 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.75 3kvyB1 ARG 191 HG2 0.01 -0.06 0.03 -0.04 1.67 1.62 3kvyB1 ARG 191 HG3 0.02 0.15 0.05 -0.04 1.67 1.85 3kvyB1 ARG 191 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3kvyB1 ARG 191 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 3kvyB1 CYS 192 H 0.06 0.52 -0.15 -0.55 8.50 8.39 3kvyB1 CYS 192 HA 0.04 0.04 0.42 -0.75 4.58 4.34 3kvyB1 CYS 192 HB2 0.10 0.11 0.13 -0.04 2.97 3.28 3kvyB1 CYS 192 HB3 0.11 -0.03 -0.04 -0.04 2.97 2.97 3kvyB1 SER 193 H 0.02 0.48 -0.23 -0.55 8.46 8.18 3kvyB1 SER 193 HA -0.07 -0.01 0.43 -0.75 4.49 4.09 3kvyB1 SER 193 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 3kvyB1 SER 193 HB3 -0.02 0.12 0.10 -0.04 3.93 4.09 3kvyB1 ALA 194 H -0.03 0.48 -0.16 -0.55 8.40 8.14 3kvyB1 ALA 194 HA -0.07 -0.03 0.47 -0.75 4.34 3.96 3kvyB1 ALA 194 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 3kvyB1 GLU 195 H -0.02 0.42 -0.32 -0.55 8.60 8.13 3kvyB1 GLU 195 HA -0.02 0.01 0.40 -0.75 4.29 3.92 3kvyB1 GLU 195 HB2 0.00 0.15 0.17 -0.04 2.09 2.36 3kvyB1 GLU 195 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 3kvyB1 GLU 195 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.24 3kvyB1 GLU 195 HG3 0.00 0.13 0.04 -0.04 2.34 2.47 3kvyB1 LEU 196 H -0.06 0.31 -0.17 -0.55 8.37 7.89 3kvyB1 LEU 196 HA -0.03 0.06 0.50 -0.75 4.35 4.12 3kvyB1 LEU 196 HB2 -0.20 0.04 0.14 -0.04 1.64 1.58 3kvyB1 LEU 196 HB3 -0.11 -0.09 -0.04 -0.04 1.64 1.36 3kvyB1 LEU 196 HG 0.00 0.13 0.02 -0.04 1.64 1.75 3kvyB1 LEU 196 HD13 0.06 0.00 -0.21 -0.04 0.93 0.75 3kvyB1 LEU 196 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.86 3kvyB1 GLY 197 H -0.16 0.45 -0.08 -0.55 8.43 8.10 3kvyB1 GLY 197 HA2 -0.13 -0.01 0.28 -0.51 4.01 3.64 3kvyB1 GLY 197 HA3 -0.08 0.07 0.31 -0.51 4.01 3.81 3kvyB1 GLU 198 H -0.43 0.04 -0.07 -0.55 8.60 7.59 3kvyB1 GLU 198 HA -0.05 0.23 0.75 -0.75 4.29 4.47 3kvyB1 GLU 198 HB2 -0.25 -0.04 -0.05 -0.04 2.09 1.71 3kvyB1 GLU 198 HB3 0.15 -0.05 -0.02 -0.04 1.99 2.03 3kvyB1 GLU 198 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 3kvyB1 GLU 198 HG3 -0.05 0.27 -0.36 -0.04 2.34 2.15 3kvyB1 PHE 199 H -0.58 0.19 0.08 -0.55 8.34 7.49 3kvyB1 PHE 199 HA -0.01 0.12 0.55 -0.75 4.62 4.53 3kvyB1 PHE 199 HB2 -0.04 0.12 0.05 -0.04 3.15 3.24 3kvyB1 PHE 199 HB3 -0.01 0.10 -0.09 -0.04 3.06 3.02 3kvyB1 PHE 199 HD2 -0.02 0.12 -0.35 -0.04 7.28 6.99 3kvyB1 PHE 199 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 3kvyB1 PHE 199 HZ -0.00 0.03 -0.05 -0.04 7.32 7.25 3kvyB1 PRO 200 HA 0.03 0.07 0.44 -0.51 4.44 4.46 3kvyB1 PRO 200 HB2 0.03 -0.05 0.02 -0.04 2.28 2.24 3kvyB1 PRO 200 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 3kvyB1 PRO 200 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 3kvyB1 PRO 200 HG3 0.03 0.05 0.03 -0.04 2.03 2.11 3kvyB1 PRO 200 HD2 0.11 0.16 0.10 -0.04 3.68 4.01 3kvyB1 PRO 200 HD3 0.11 0.16 0.18 -0.04 3.65 4.06 3kvyB1 THR 201 H 0.02 0.24 0.19 -0.55 8.28 8.19 3kvyB1 THR 201 HA 0.08 0.30 0.96 -0.75 4.39 4.97 3kvyB1 THR 201 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 3kvyB1 THR 201 HG23 0.05 -0.01 -0.22 -0.04 1.22 1.00 3kvyB1 VAL 202 H 0.01 0.55 0.31 -0.55 8.24 8.56 3kvyB1 VAL 202 HA -0.01 0.22 1.04 -0.75 4.13 4.63 3kvyB1 VAL 202 HB -0.02 0.09 0.05 -0.04 2.12 2.20 3kvyB1 VAL 202 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 3kvyB1 VAL 202 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 3kvyB1 VAL 203 H -0.02 0.18 0.19 -0.55 8.24 8.05 3kvyB1 VAL 203 HA -0.03 0.26 1.13 -0.75 4.13 4.74 3kvyB1 VAL 203 HB -0.02 0.09 0.13 -0.04 2.12 2.29 3kvyB1 VAL 203 HG13 -0.01 -0.00 0.01 -0.04 0.97 0.92 3kvyB1 VAL 203 HG23 -0.03 -0.02 -0.09 -0.04 0.95 0.77 3kvyB1 GLY 204 H -0.04 0.46 0.22 -0.55 8.43 8.52 3kvyB1 GLY 204 HA2 -0.08 0.16 0.58 -0.51 4.01 4.16 3kvyB1 GLY 204 HA3 -0.08 0.05 0.32 -0.51 4.01 3.80 3kvyB1 ASN 205 H -0.10 0.65 0.33 -0.55 8.53 8.86 3kvyB1 ASN 205 HA -0.05 -0.02 0.97 -0.75 4.76 4.91 3kvyB1 ASN 205 HB2 -0.10 0.14 -0.14 -0.04 2.88 2.74 3kvyB1 ASN 205 HB3 -0.06 0.01 -0.05 -0.04 2.79 2.64 3kvyB1 ASN 205 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.91 3kvyB1 ASN 205 HD22 -0.05 0.09 -0.06 -0.04 7.74 7.67 3kvyB1 THR 206 H -0.03 0.60 0.31 -0.55 8.28 8.62 3kvyB1 THR 206 HA -0.05 0.21 0.97 -0.75 4.39 4.76 3kvyB1 THR 206 HB -0.02 -0.06 0.05 -0.04 4.32 4.25 3kvyB1 THR 206 HG23 -0.03 -0.02 -0.30 -0.04 1.22 0.83 3kvyB1 MET 207 H -0.03 0.64 0.34 -0.55 8.47 8.87 3kvyB1 MET 207 HA 0.04 0.31 0.87 -0.75 4.52 4.98 3kvyB1 MET 207 HB2 -0.00 0.03 0.00 -0.04 2.15 2.13 3kvyB1 MET 207 HB3 0.01 -0.04 0.14 -0.04 2.03 2.10 3kvyB1 MET 207 HG2 0.09 -0.05 -0.36 -0.04 2.63 2.26 3kvyB1 MET 207 HG3 0.14 0.14 -0.30 -0.04 2.56 2.50 3kvyB1 MET 207 HE3 0.13 -0.01 -0.07 -0.04 2.10 2.11 3kvyB1 CYS 208 H 0.06 0.73 0.36 -0.55 8.50 9.10 3kvyB1 CYS 208 HA 0.03 0.25 0.81 -0.75 4.58 4.92 3kvyB1 CYS 208 HB2 0.02 -0.12 -0.12 -0.04 2.97 2.71 3kvyB1 CYS 208 HB3 0.06 0.14 0.08 -0.04 2.97 3.21 3kvyB1 THR 209 H 0.05 0.48 0.44 -0.55 8.28 8.70 3kvyB1 THR 209 HA 0.07 0.21 1.08 -0.75 4.39 5.00 3kvyB1 THR 209 HB 0.06 -0.14 0.13 -0.04 4.32 4.33 3kvyB1 THR 209 HG23 0.07 0.06 -0.18 -0.04 1.22 1.13 3kvyB1 LEU 210 H 0.06 0.20 0.21 -0.55 8.37 8.30 3kvyB1 LEU 210 HA 0.08 0.12 0.78 -0.75 4.35 4.58 3kvyB1 LEU 210 HB2 0.05 0.02 0.12 -0.04 1.64 1.80 3kvyB1 LEU 210 HB3 0.06 0.02 0.19 -0.04 1.64 1.87 3kvyB1 LEU 210 HG 0.07 -0.02 0.02 -0.04 1.64 1.67 3kvyB1 LEU 210 HD13 0.04 0.02 0.05 -0.04 0.93 1.00 3kvyB1 LEU 210 HD23 0.10 0.01 0.03 -0.04 0.89 0.98 3kvyB1 ASP 211 H 0.08 0.22 -0.12 -0.55 8.40 8.03 3kvyB1 ASP 211 HA 0.13 0.21 0.81 -0.75 4.63 5.03 3kvyB1 ASP 211 HB2 0.09 0.19 -0.11 -0.04 2.71 2.84 3kvyB1 ASP 211 HB3 0.09 -0.05 0.08 -0.04 2.70 2.77 3kvyB1 PHE 212 H 0.26 0.19 0.10 -0.55 8.34 8.34 3kvyB1 PHE 212 HA -0.06 0.18 0.36 -0.75 4.62 4.35 3kvyB1 PHE 212 HB2 -0.05 0.02 0.04 -0.04 3.15 3.12 3kvyB1 PHE 212 HB3 -0.11 -0.02 0.08 -0.04 3.06 2.97 3kvyB1 PHE 212 HD2 -0.86 -0.04 -0.15 -0.04 7.28 6.19 3kvyB1 PHE 212 HE2 -0.26 0.01 -0.04 -0.04 7.38 7.05 3kvyB1 PHE 212 HZ -0.10 0.03 -0.02 -0.04 7.32 7.19 3kvyB1 TYR 213 H 0.28 -0.05 -0.13 -0.55 8.29 7.84 3kvyB1 TYR 213 HA 0.06 0.27 0.68 -0.75 4.56 4.82 3kvyB1 TYR 213 HB2 0.12 -0.06 0.18 -0.04 3.06 3.26 3kvyB1 TYR 213 HB3 0.09 0.08 0.03 -0.04 2.98 3.15 3kvyB1 TYR 213 HD2 0.16 -0.09 -0.13 -0.04 7.15 7.04 3kvyB1 TYR 213 HE2 0.11 0.05 -0.10 -0.04 6.85 6.87 3kvyB1 GLU 214 H 0.24 0.13 0.12 -0.55 8.60 8.54 3kvyB1 GLU 214 HA 0.29 0.21 0.59 -0.75 4.29 4.63 3kvyB1 GLU 214 HB2 0.13 -0.07 0.09 -0.04 2.09 2.20 3kvyB1 GLU 214 HB3 0.16 0.07 -0.00 -0.04 1.99 2.18 3kvyB1 GLU 214 HG2 0.14 0.04 0.04 -0.04 2.34 2.52 3kvyB1 GLU 214 HG3 0.11 -0.00 0.09 -0.04 2.34 2.49 3kvyB1 GLY 215 H 0.12 -0.09 -0.28 -0.55 8.43 7.63 3kvyB1 GLY 215 HA2 0.03 0.10 0.37 -0.51 4.01 4.01 3kvyB1 GLY 215 HA3 0.06 -0.06 0.29 -0.51 4.01 3.79 3kvyB1 GLN 216 H 0.03 0.11 -0.90 -0.55 8.47 7.17 3kvyB1 GLN 216 HA 0.06 0.23 0.84 -0.75 4.36 4.74 3kvyB1 GLN 216 HB2 -0.21 0.19 0.00 -0.04 2.15 2.08 3kvyB1 GLN 216 HB3 -0.11 -0.02 0.13 -0.04 2.02 1.98 3kvyB1 GLN 216 HG2 -0.02 0.04 -0.17 -0.04 2.40 2.21 3kvyB1 GLN 216 HG3 -0.06 0.14 -0.24 -0.04 2.39 2.19 3kvyB1 GLN 216 HE21 -0.02 -0.08 -0.16 -0.04 6.97 6.66 3kvyB1 GLN 216 HE22 0.00 -0.01 -0.23 -0.04 7.69 7.41 3kvyB1 GLY 217 H 0.05 0.31 -0.17 -0.55 8.43 8.07 3kvyB1 GLY 217 HA2 -0.09 -0.01 0.29 -0.51 4.01 3.69 3kvyB1 GLY 217 HA3 0.06 0.08 0.39 -0.51 4.01 4.03 3kvyB1 ARG 218 H 0.12 0.43 -0.12 -0.55 8.46 8.34 3kvyB1 ARG 218 HA 0.10 0.12 0.48 -0.75 4.34 4.29 3kvyB1 ARG 218 HB2 0.16 -0.04 0.09 -0.04 1.90 2.07 3kvyB1 ARG 218 HB3 0.20 -0.28 -0.02 -0.04 1.80 1.65 3kvyB1 ARG 218 HG2 -0.05 0.01 0.06 -0.04 1.67 1.65 3kvyB1 ARG 218 HG3 -0.18 0.14 0.04 -0.04 1.67 1.63 3kvyB1 ARG 218 HD2 -0.64 0.08 -0.01 -0.04 3.22 2.61 3kvyB1 ARG 218 HD3 0.03 -0.14 -0.06 -0.04 3.22 3.01 3kvyB1 LEU 219 H 0.10 0.13 0.13 -0.55 8.37 8.19 3kvyB1 LEU 219 HA -0.05 0.22 0.80 -0.75 4.35 4.57 3kvyB1 LEU 219 HB2 0.04 -0.02 0.03 -0.04 1.64 1.65 3kvyB1 LEU 219 HB3 -0.00 0.04 0.12 -0.04 1.64 1.76 3kvyB1 LEU 219 HG 0.11 0.05 -0.07 -0.04 1.64 1.69 3kvyB1 LEU 219 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 3kvyB1 LEU 219 HD23 0.10 0.04 -0.31 -0.04 0.89 0.68 3kvyB1 ASP 220 H 0.16 0.01 -0.18 -0.55 8.40 7.85 3kvyB1 ASP 220 HA 0.03 0.34 0.83 -0.75 4.63 5.08 3kvyB1 ASP 220 HB2 0.10 0.06 0.13 -0.04 2.71 2.96 3kvyB1 ASP 220 HB3 0.09 -0.03 -0.05 -0.04 2.70 2.68 3kvyB1 GLY 221 H 0.05 0.13 -0.43 -0.55 8.43 7.63 3kvyB1 GLY 221 HA2 -0.62 0.12 0.60 -0.51 4.01 3.60 3kvyB1 GLY 221 HA3 -0.11 -0.05 0.28 -0.51 4.01 3.62 3kvyB1 ALA 222 H -0.22 0.06 0.14 -0.55 8.40 7.84 3kvyB1 ALA 222 HA -0.09 0.18 0.59 -0.75 4.34 4.28 3kvyB1 ALA 222 HB3 -0.08 0.00 0.09 -0.04 1.41 1.39 3kvyB1 LEU 223 H -0.06 -0.01 -0.14 -0.55 8.37 7.62 3kvyB1 LEU 223 HA -0.05 0.25 0.75 -0.75 4.35 4.55 3kvyB1 LEU 223 HB2 0.00 -0.11 0.01 -0.04 1.64 1.50 3kvyB1 LEU 223 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.61 3kvyB1 LEU 223 HG -0.02 -0.13 -0.30 -0.04 1.64 1.14 3kvyB1 LEU 223 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 3kvyB1 LEU 223 HD23 -0.02 0.10 -0.05 -0.04 0.89 0.88 3kvyB1 CYS 224 H -0.08 0.28 -0.01 -0.55 8.50 8.14 3kvyB1 CYS 224 HA -0.24 -0.02 0.42 -0.75 4.58 3.99 3kvyB1 CYS 224 HB2 -0.19 0.07 -0.09 -0.04 2.97 2.72 3kvyB1 CYS 224 HB3 -0.18 0.07 -0.06 -0.04 2.97 2.75 3kvyB1 SER 225 H -0.15 0.13 0.06 -0.55 8.46 7.95 3kvyB1 SER 225 HA -0.07 0.29 0.99 -0.75 4.49 4.94 3kvyB1 SER 225 HB2 0.01 0.04 0.20 -0.04 3.95 4.16 3kvyB1 SER 225 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.87 3kvyB1 TYR 226 H -0.53 0.16 -0.13 -0.55 8.29 7.24 3kvyB1 TYR 226 HA -0.00 0.22 0.86 -0.75 4.56 4.88 3kvyB1 TYR 226 HB2 -0.00 -0.10 0.12 -0.04 3.06 3.04 3kvyB1 TYR 226 HB3 -0.01 0.08 -0.08 -0.04 2.98 2.93 3kvyB1 TYR 226 HD2 -0.00 0.02 -0.23 -0.04 7.15 6.90 3kvyB1 TYR 226 HE2 0.01 0.07 -0.18 -0.04 6.85 6.71 3kvyB1 THR 227 H 0.20 0.09 0.17 -0.55 8.28 8.19 3kvyB1 THR 227 HA 0.06 0.33 0.89 -0.75 4.39 4.91 3kvyB1 THR 227 HB 0.05 -0.03 0.17 -0.04 4.32 4.46 3kvyB1 THR 227 HG23 0.04 0.06 -0.07 -0.04 1.22 1.21 3kvyB1 GLU 228 H 0.06 0.24 0.18 -0.55 8.60 8.53 3kvyB1 GLU 228 HA 0.09 0.13 0.49 -0.75 4.29 4.25 3kvyB1 GLU 228 HB2 0.04 0.06 0.15 -0.04 2.09 2.30 3kvyB1 GLU 228 HB3 0.04 -0.04 0.15 -0.04 1.99 2.10 3kvyB1 GLU 228 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 3kvyB1 GLU 228 HG3 0.03 -0.01 -0.25 -0.04 2.34 2.08 3kvyB1 LYS 229 H 0.05 0.08 -0.16 -0.55 8.42 7.84 3kvyB1 LYS 229 HA 0.03 0.13 0.41 -0.75 4.32 4.14 3kvyB1 LYS 229 HB2 0.03 0.04 0.08 -0.04 1.87 1.99 3kvyB1 LYS 229 HB3 0.04 -0.06 0.05 -0.04 1.79 1.78 3kvyB1 LYS 229 HG2 0.03 0.01 -0.24 -0.04 1.46 1.22 3kvyB1 LYS 229 HG3 0.02 0.03 0.03 -0.04 1.46 1.51 3kvyB1 LYS 229 HD2 0.02 0.02 0.00 -0.04 1.69 1.68 3kvyB1 LYS 229 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 3kvyB1 LYS 229 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 3kvyB1 LYS 229 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 3kvyB1 ASP 230 H 0.08 0.04 -0.26 -0.55 8.40 7.71 3kvyB1 ASP 230 HA 0.03 0.10 0.45 -0.75 4.63 4.45 3kvyB1 ASP 230 HB2 0.10 0.08 0.15 -0.04 2.71 3.01 3kvyB1 ASP 230 HB3 -0.03 0.06 0.04 -0.04 2.70 2.73 3kvyB1 LYS 231 H 0.09 0.45 -0.11 -0.55 8.42 8.30 3kvyB1 LYS 231 HA 0.02 0.03 0.45 -0.75 4.32 4.06 3kvyB1 LYS 231 HB2 0.16 0.10 0.10 -0.04 1.87 2.19 3kvyB1 LYS 231 HB3 0.11 0.03 0.20 -0.04 1.79 2.08 3kvyB1 LYS 231 HG2 0.06 -0.03 -0.38 -0.04 1.46 1.07 3kvyB1 LYS 231 HG3 0.08 0.04 0.01 -0.04 1.46 1.55 3kvyB1 LYS 231 HD2 0.10 0.02 0.01 -0.04 1.69 1.78 3kvyB1 LYS 231 HD3 0.08 -0.09 0.01 -0.04 1.68 1.64 3kvyB1 LYS 231 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 3kvyB1 LYS 231 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 3kvyB1 GLN 232 H 0.05 0.52 -0.09 -0.55 8.47 8.41 3kvyB1 GLN 232 HA 0.02 0.03 0.37 -0.75 4.36 4.03 3kvyB1 GLN 232 HB2 0.03 0.06 0.16 -0.04 2.15 2.35 3kvyB1 GLN 232 HB3 0.01 -0.02 0.02 -0.04 2.02 1.98 3kvyB1 GLN 232 HG2 0.03 0.12 0.10 -0.04 2.40 2.61 3kvyB1 GLN 232 HG3 0.02 -0.05 0.01 -0.04 2.39 2.32 3kvyB1 GLN 232 HE21 -0.00 0.38 0.13 -0.04 6.97 7.43 3kvyB1 GLN 232 HE22 0.02 -0.09 0.00 -0.04 7.69 7.58 3kvyB1 ASP 233 H 0.05 0.43 -0.24 -0.55 8.40 8.08 3kvyB1 ASP 233 HA 0.03 0.03 0.43 -0.75 4.63 4.36 3kvyB1 ASP 233 HB2 0.04 0.04 0.14 -0.04 2.71 2.88 3kvyB1 ASP 233 HB3 0.06 0.09 0.16 -0.04 2.70 2.96 3kvyB1 TYR 234 H 0.15 0.49 -0.14 -0.55 8.29 8.24 3kvyB1 TYR 234 HA 0.06 0.04 0.50 -0.75 4.56 4.40 3kvyB1 TYR 234 HB2 -0.04 -0.01 0.11 -0.04 3.06 3.07 3kvyB1 TYR 234 HB3 -0.04 0.10 0.17 -0.04 2.98 3.17 3kvyB1 TYR 234 HD2 0.01 0.00 -0.05 -0.04 7.15 7.08 3kvyB1 TYR 234 HE2 -0.03 0.04 -0.04 -0.04 6.85 6.77 3kvyB1 LEU 235 H 0.06 0.68 -0.02 -0.55 8.37 8.54 3kvyB1 LEU 235 HA -0.21 0.02 0.40 -0.75 4.35 3.81 3kvyB1 LEU 235 HB2 -0.01 0.07 0.11 -0.04 1.64 1.76 3kvyB1 LEU 235 HB3 -0.05 -0.10 -0.05 -0.04 1.64 1.41 3kvyB1 LEU 235 HG 0.06 0.19 0.03 -0.04 1.64 1.87 3kvyB1 LEU 235 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 3kvyB1 LEU 235 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 3kvyB1 ARG 236 H -0.02 0.63 -0.14 -0.55 8.46 8.38 3kvyB1 ARG 236 HA -0.03 0.02 0.51 -0.75 4.34 4.09 3kvyB1 ARG 236 HB2 -0.01 0.05 0.11 -0.04 1.90 2.02 3kvyB1 ARG 236 HB3 -0.03 -0.04 0.07 -0.04 1.80 1.75 3kvyB1 ARG 236 HG2 -0.08 -0.09 0.01 -0.04 1.67 1.47 3kvyB1 ARG 236 HG3 -0.03 0.43 0.19 -0.04 1.67 2.23 3kvyB1 ARG 236 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 3kvyB1 ARG 236 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3kvyB1 ALA 237 H 0.01 0.50 -0.18 -0.55 8.40 8.18 3kvyB1 ALA 237 HA 0.02 0.01 0.53 -0.75 4.34 4.15 3kvyB1 ALA 237 HB3 0.14 0.04 0.13 -0.04 1.41 1.68 3kvyB1 ALA 238 H -0.22 0.52 -0.18 -0.55 8.40 7.97 3kvyB1 ALA 238 HA -1.28 0.02 0.38 -0.75 4.34 2.71 3kvyB1 ALA 238 HB3 -0.43 0.02 0.04 -0.04 1.41 1.01 3kvyB1 TYR 239 H -0.04 0.47 -0.19 -0.55 8.29 7.98 3kvyB1 TYR 239 HA -0.16 0.28 0.48 -0.75 4.56 4.39 3kvyB1 TYR 239 HB2 -0.11 -0.02 0.10 -0.04 3.06 2.98 3kvyB1 TYR 239 HB3 -0.10 0.08 0.15 -0.04 2.98 3.07 3kvyB1 TYR 239 HD2 -0.07 0.03 -0.16 -0.04 7.15 6.91 3kvyB1 TYR 239 HE2 -0.05 0.04 0.00 -0.04 6.85 6.80 3kvyB1 ALA 240 H 0.01 0.48 -0.20 -0.55 8.40 8.14 3kvyB1 ALA 240 HA 0.01 0.02 0.44 -0.75 4.34 4.06 3kvyB1 ALA 240 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3kvyB1 ALA 241 H -0.23 0.38 -0.36 -0.55 8.40 7.64 3kvyB1 ALA 241 HA -0.09 0.08 0.63 -0.75 4.34 4.20 3kvyB1 ALA 241 HB3 -0.27 0.00 0.12 -0.04 1.41 1.22 3kvyB1 GLY 242 H -0.26 0.45 -0.59 -0.55 8.43 7.49 3kvyB1 GLY 242 HA2 -0.27 0.05 0.27 -0.51 4.01 3.55 3kvyB1 GLY 242 HA3 -0.16 0.06 0.56 -0.51 4.01 3.96 3kvyB1 ILE 243 H -0.30 0.49 -0.03 -0.55 8.25 7.86 3kvyB1 ILE 243 HA -0.16 0.04 0.61 -0.75 4.18 3.91 3kvyB1 ILE 243 HB -0.30 0.05 -0.19 -0.04 1.89 1.40 3kvyB1 ILE 243 HG12 -0.15 -0.10 -0.28 -0.04 1.49 0.93 3kvyB1 ILE 243 HG13 -0.27 0.07 -0.26 -0.04 1.21 0.71 3kvyB1 ILE 243 HG23 -0.12 -0.04 -0.19 -0.04 0.93 0.54 3kvyB1 ILE 243 HD13 -0.49 -0.02 -0.09 -0.04 0.88 0.25 3kvyB1 ARG 244 H -0.11 0.53 0.34 -0.55 8.46 8.67 3kvyB1 ARG 244 HA -0.05 0.29 1.00 -0.75 4.34 4.84 3kvyB1 ARG 244 HB2 -0.07 -0.04 -0.02 -0.04 1.90 1.73 3kvyB1 ARG 244 HB3 -0.04 -0.06 -0.00 -0.04 1.80 1.66 3kvyB1 ARG 244 HG2 -0.18 0.06 -0.24 -0.04 1.67 1.27 3kvyB1 ARG 244 HG3 -0.10 -0.01 -0.11 -0.04 1.67 1.42 3kvyB1 ARG 244 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 3kvyB1 ARG 244 HD3 -0.17 0.16 0.00 -0.04 3.22 3.17 3kvyB1 ASN 245 H -0.06 0.26 0.28 -0.55 8.53 8.46 3kvyB1 ASN 245 HA -0.04 0.21 0.60 -0.75 4.76 4.77 3kvyB1 ASN 245 HB2 -0.04 -0.03 -0.01 -0.04 2.88 2.76 3kvyB1 ASN 245 HB3 -0.04 0.08 -0.21 -0.04 2.79 2.58 3kvyB1 ASN 245 HD21 -0.05 -0.03 -0.24 -0.04 7.03 6.67 3kvyB1 ASN 245 HD22 -0.05 0.03 -0.30 -0.04 7.74 7.38 3kvyB1 ILE 246 H -0.04 0.45 0.30 -0.55 8.25 8.41 3kvyB1 ILE 246 HA -0.02 0.27 1.10 -0.75 4.18 4.77 3kvyB1 ILE 246 HB -0.06 -0.10 0.18 -0.04 1.89 1.87 3kvyB1 ILE 246 HG12 -0.04 0.07 -0.26 -0.04 1.49 1.21 3kvyB1 ILE 246 HG13 -0.05 -0.03 -0.41 -0.04 1.21 0.67 3kvyB1 ILE 246 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 3kvyB1 ILE 246 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.71 3kvyB1 GLU 247 H -0.00 0.61 0.31 -0.55 8.60 8.97 3kvyB1 GLU 247 HA 0.02 0.16 0.62 -0.75 4.29 4.33 3kvyB1 GLU 247 HB2 0.01 -0.26 0.31 -0.04 2.09 2.11 3kvyB1 GLU 247 HB3 -0.00 0.25 0.19 -0.04 1.99 2.39 3kvyB1 GLU 247 HG2 -0.03 0.12 -0.15 -0.04 2.34 2.24 3kvyB1 GLU 247 HG3 -0.02 0.05 -0.16 -0.04 2.34 2.16 3kvyB1 MET 248 H 0.02 0.13 0.21 -0.55 8.47 8.28 3kvyB1 MET 248 HA 0.04 0.18 1.13 -0.75 4.52 5.11 3kvyB1 MET 248 HB2 0.07 -0.04 0.07 -0.04 2.15 2.20 3kvyB1 MET 248 HB3 0.07 0.03 0.22 -0.04 2.03 2.30 3kvyB1 MET 248 HG2 0.08 0.16 -0.27 -0.04 2.63 2.56 3kvyB1 MET 248 HG3 0.09 -0.11 -0.46 -0.04 2.56 2.04 3kvyB1 MET 248 HE3 0.12 -0.04 -0.28 -0.04 2.10 1.87 3kvyB1 GLU 249 H -0.03 -0.01 0.12 -0.55 8.60 8.14 3kvyB1 GLU 249 HA -0.06 0.23 0.87 -0.75 4.29 4.58 3kvyB1 GLU 249 HB2 -0.14 0.02 -0.04 -0.04 2.09 1.88 3kvyB1 GLU 249 HB3 -0.23 0.06 -0.04 -0.04 1.99 1.74 3kvyB1 GLU 249 HG2 -0.47 0.14 -0.13 -0.04 2.34 1.83 3kvyB1 GLU 249 HG3 -0.11 0.09 -0.27 -0.04 2.34 2.01 3kvyB1 ALA 250 H -0.04 -0.01 0.02 -0.55 8.40 7.82 3kvyB1 ALA 250 HA -0.04 0.11 0.10 -0.75 4.34 3.76 3kvyB1 ALA 250 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.35 3kvyB1 SER 251 H -0.01 0.01 -0.36 -0.55 8.46 7.55 3kvyB1 SER 251 HA -0.01 0.15 0.27 -0.75 4.49 4.16 3kvyB1 SER 251 HB2 0.06 -0.08 -0.03 -0.04 3.95 3.86 3kvyB1 SER 251 HB3 0.18 0.07 -0.14 -0.04 3.93 4.01 3kvyB1 VAL 252 H -0.34 0.10 -0.11 -0.55 8.24 7.35 3kvyB1 VAL 252 HA -1.20 0.10 0.38 -0.75 4.13 2.66 3kvyB1 VAL 252 HB -0.29 0.07 -0.25 -0.04 2.12 1.61 3kvyB1 VAL 252 HG13 -0.67 0.02 -0.03 -0.04 0.97 0.24 3kvyB1 VAL 252 HG23 -0.18 0.04 0.07 -0.04 0.95 0.84 3kvyB1 PHE 253 H -0.04 0.32 -0.28 -0.55 8.34 7.79 3kvyB1 PHE 253 HA -0.16 0.05 0.27 -0.75 4.62 4.03 3kvyB1 PHE 253 HB2 -0.16 -0.03 -0.07 -0.04 3.15 2.85 3kvyB1 PHE 253 HB3 -0.12 0.06 -0.04 -0.04 3.06 2.91 3kvyB1 PHE 253 HD2 -0.09 0.00 -0.21 -0.04 7.28 6.94 3kvyB1 PHE 253 HE2 -0.04 0.01 -0.23 -0.04 7.38 7.08 3kvyB1 PHE 253 HZ -0.03 0.07 -0.41 -0.04 7.32 6.91 3kvyB1 ALA 254 H 0.05 0.48 -0.21 -0.55 8.40 8.16 3kvyB1 ALA 254 HA -0.11 0.03 0.28 -0.75 4.34 3.79 3kvyB1 ALA 254 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 3kvyB1 ALA 255 H -0.15 0.42 -0.19 -0.55 8.40 7.93 3kvyB1 ALA 255 HA -0.04 0.21 0.34 -0.75 4.34 4.10 3kvyB1 ALA 255 HB3 -0.04 -0.03 0.01 -0.04 1.41 1.32 3kvyB1 MET 256 H -0.21 0.67 -0.12 -0.55 8.47 8.26 3kvyB1 MET 256 HA -0.12 0.03 0.46 -0.75 4.52 4.13 3kvyB1 MET 256 HB2 -0.25 0.07 0.03 -0.04 2.15 1.96 3kvyB1 MET 256 HB3 -0.23 -0.03 -0.05 -0.04 2.03 1.68 3kvyB1 MET 256 HG2 -0.16 -0.03 -0.05 -0.04 2.63 2.35 3kvyB1 MET 256 HG3 -0.22 0.11 0.03 -0.04 2.56 2.43 3kvyB1 MET 256 HE3 -0.76 0.01 -0.11 -0.04 2.10 1.20 3kvyB1 CYS 257 H -0.30 0.53 -0.14 -0.55 8.50 8.04 3kvyB1 CYS 257 HA -0.20 0.02 0.49 -0.75 4.58 4.14 3kvyB1 CYS 257 HB2 -0.36 0.07 0.10 -0.04 2.97 2.75 3kvyB1 CYS 257 HB3 -0.23 0.16 -0.05 -0.04 2.97 2.81 3kvyB1 ASN 258 H -0.13 0.65 -0.06 -0.55 8.53 8.45 3kvyB1 ASN 258 HA -0.06 0.01 0.46 -0.75 4.76 4.41 3kvyB1 ASN 258 HB2 -0.05 0.12 0.20 -0.04 2.88 3.12 3kvyB1 ASN 258 HB3 -0.03 -0.10 0.01 -0.04 2.79 2.63 3kvyB1 ASN 258 HD21 -0.02 0.20 -0.02 -0.04 7.03 7.15 3kvyB1 ASN 258 HD22 -0.02 0.23 -0.04 -0.04 7.74 7.87 3kvyB1 ALA 259 H -0.07 0.51 -0.17 -0.55 8.40 8.12 3kvyB1 ALA 259 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 3kvyB1 ALA 259 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 3kvyB1 CYS 260 H -0.08 0.36 -0.33 -0.55 8.50 7.90 3kvyB1 CYS 260 HA -0.04 0.14 0.71 -0.75 4.58 4.64 3kvyB1 CYS 260 HB2 -0.08 -0.01 0.08 -0.04 2.97 2.92 3kvyB1 CYS 260 HB3 -0.05 0.14 0.18 -0.04 2.97 3.20 3kvyB1 GLY 261 H -0.04 0.39 -0.37 -0.55 8.43 7.85 3kvyB1 GLY 261 HA2 -0.03 -0.01 0.29 -0.51 4.01 3.75 3kvyB1 GLY 261 HA3 -0.02 0.01 0.42 -0.51 4.01 3.91 3kvyB1 LEU 262 H -0.07 0.55 -0.06 -0.55 8.37 8.24 3kvyB1 LEU 262 HA -0.03 0.17 0.79 -0.75 4.35 4.53 3kvyB1 LEU 262 HB2 -0.11 -0.10 0.03 -0.04 1.64 1.42 3kvyB1 LEU 262 HB3 -0.06 0.04 -0.11 -0.04 1.64 1.46 3kvyB1 LEU 262 HG -0.05 0.11 -0.28 -0.04 1.64 1.38 3kvyB1 LEU 262 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.70 3kvyB1 LEU 262 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.74 3kvyB1 ARG 263 H -0.01 0.26 0.18 -0.55 8.46 8.34 3kvyB1 ARG 263 HA -0.00 -0.04 0.60 -0.75 4.34 4.14 3kvyB1 ARG 263 HB2 0.04 0.17 0.25 -0.04 1.90 2.31 3kvyB1 ARG 263 HB3 0.05 -0.06 0.05 -0.04 1.80 1.79 3kvyB1 ARG 263 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 3kvyB1 ARG 263 HG3 0.03 0.10 0.08 -0.04 1.67 1.83 3kvyB1 ARG 263 HD2 0.03 -0.11 0.05 -0.04 3.22 3.16 3kvyB1 ARG 263 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 3kvyB1 ALA 264 H -0.00 0.10 0.30 -0.55 8.40 8.25 3kvyB1 ALA 264 HA 0.06 0.40 1.01 -0.75 4.34 5.06 3kvyB1 ALA 264 HB3 -0.12 -0.02 -0.10 -0.04 1.41 1.13 3kvyB1 ALA 265 H 0.23 0.54 0.41 -0.55 8.40 9.04 3kvyB1 ALA 265 HA 0.06 0.12 0.71 -0.75 4.34 4.49 3kvyB1 ALA 265 HB3 -0.06 0.02 -0.11 -0.04 1.41 1.22 3kvyB1 VAL 266 H -0.02 0.29 0.16 -0.55 8.24 8.12 3kvyB1 VAL 266 HA -0.20 0.20 1.05 -0.75 4.13 4.43 3kvyB1 VAL 266 HB -0.05 -0.01 0.08 -0.04 2.12 2.10 3kvyB1 VAL 266 HG13 -0.13 -0.02 -0.21 -0.04 0.97 0.56 3kvyB1 VAL 266 HG23 -0.16 -0.01 -0.21 -0.04 0.95 0.53 3kvyB1 VAL 267 H -0.14 0.77 0.24 -0.55 8.24 8.57 3kvyB1 VAL 267 HA -0.07 0.29 1.02 -0.75 4.13 4.62 3kvyB1 VAL 267 HB -0.09 0.03 0.17 -0.04 2.12 2.18 3kvyB1 VAL 267 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.75 3kvyB1 VAL 267 HG23 -0.08 -0.01 -0.25 -0.04 0.95 0.58 3kvyB1 CYS 268 H -0.07 0.60 0.22 -0.55 8.50 8.70 3kvyB1 CYS 268 HA -0.09 0.20 1.00 -0.75 4.58 4.93 3kvyB1 CYS 268 HB2 -0.06 -0.02 -0.17 -0.04 2.97 2.68 3kvyB1 CYS 268 HB3 -0.06 0.06 -0.47 -0.04 2.97 2.46 3kvyB1 VAL 269 H -0.10 0.43 0.28 -0.55 8.24 8.31 3kvyB1 VAL 269 HA -0.15 0.22 0.77 -0.75 4.13 4.22 3kvyB1 VAL 269 HB -0.19 0.02 0.07 -0.04 2.12 1.98 3kvyB1 VAL 269 HG13 -0.07 -0.00 -0.11 -0.04 0.97 0.75 3kvyB1 VAL 269 HG23 -0.26 0.08 -0.12 -0.04 0.95 0.60 3kvyB1 THR 270 H -0.16 0.76 0.18 -0.55 8.28 8.51 3kvyB1 THR 270 HA -0.06 0.19 0.84 -0.75 4.39 4.60 3kvyB1 THR 270 HB -0.06 -0.10 0.08 -0.04 4.32 4.19 3kvyB1 THR 270 HG23 -0.06 0.04 -0.20 -0.04 1.22 0.95 3kvyB1 LEU 271 H -0.01 0.58 0.42 -0.55 8.37 8.82 3kvyB1 LEU 271 HA 0.12 0.16 0.73 -0.75 4.35 4.61 3kvyB1 LEU 271 HB2 0.06 0.02 0.09 -0.04 1.64 1.77 3kvyB1 LEU 271 HB3 0.09 -0.04 0.10 -0.04 1.64 1.75 3kvyB1 LEU 271 HG 0.03 0.01 0.04 -0.04 1.64 1.67 3kvyB1 LEU 271 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 3kvyB1 LEU 271 HD23 0.10 0.02 -0.09 -0.04 0.89 0.87 3kvyB1 LEU 272 H -0.01 0.17 0.20 -0.55 8.37 8.19 3kvyB1 LEU 272 HA 0.04 0.12 0.44 -0.75 4.35 4.19 3kvyB1 LEU 272 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 3kvyB1 LEU 272 HB3 0.05 0.07 -0.22 -0.04 1.64 1.49 3kvyB1 LEU 272 HG -0.01 -0.02 -0.51 -0.04 1.64 1.06 3kvyB1 LEU 272 HD13 0.02 0.03 -0.44 -0.04 0.93 0.49 3kvyB1 LEU 272 HD23 -0.00 -0.04 -0.04 -0.04 0.89 0.77 3kvyB1 ASN 273 H 0.00 0.21 0.12 -0.55 8.53 8.32 3kvyB1 ASN 273 HA -0.02 0.17 0.89 -0.75 4.76 5.04 3kvyB1 ASN 273 HB2 -0.02 0.31 0.11 -0.04 2.88 3.24 3kvyB1 ASN 273 HB3 -0.01 -0.02 0.19 -0.04 2.79 2.91 3kvyB1 ASN 273 HD21 -0.05 0.00 -0.07 -0.04 7.03 6.87 3kvyB1 ASN 273 HD22 -0.02 0.09 -0.09 -0.04 7.74 7.68 3kvyB1 ARG 274 H -0.03 0.80 0.26 -0.55 8.46 8.94 3kvyB1 ARG 274 HA -0.02 0.32 0.43 -0.75 4.34 4.32 3kvyB1 ARG 274 HB2 -0.03 0.08 0.11 -0.04 1.90 2.02 3kvyB1 ARG 274 HB3 -0.03 0.03 0.09 -0.04 1.80 1.85 3kvyB1 ARG 274 HG2 -0.04 -0.08 0.03 -0.04 1.67 1.53 3kvyB1 ARG 274 HG3 -0.06 0.00 -0.01 -0.04 1.67 1.55 3kvyB1 ARG 274 HD2 -0.05 0.00 -0.02 -0.04 3.22 3.12 3kvyB1 ARG 274 HD3 -0.12 -0.06 0.04 -0.04 3.22 3.04 3kvyB1 LEU 275 H -0.03 -0.00 -0.21 -0.55 8.37 7.58 3kvyB1 LEU 275 HA -0.02 0.14 0.59 -0.75 4.35 4.31 3kvyB1 LEU 275 HB2 -0.05 -0.03 0.01 -0.04 1.64 1.52 3kvyB1 LEU 275 HB3 -0.05 0.06 0.09 -0.04 1.64 1.69 3kvyB1 LEU 275 HG -0.06 -0.16 0.06 -0.04 1.64 1.44 3kvyB1 LEU 275 HD13 -0.17 0.02 -0.01 -0.04 0.93 0.72 3kvyB1 LEU 275 HD23 -0.06 0.04 -0.08 -0.04 0.89 0.75 3kvyB1 GLU 276 H -0.01 0.35 -0.31 -0.55 8.60 8.09 3kvyB1 GLU 276 HA -0.00 0.18 0.82 -0.75 4.29 4.54 3kvyB1 GLU 276 HB2 0.00 0.08 0.06 -0.04 2.09 2.19 3kvyB1 GLU 276 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 3kvyB1 GLU 276 HG2 -0.02 -0.17 -0.19 -0.04 2.34 1.92 3kvyB1 GLU 276 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.27 3kvyB1 GLY 277 H 0.00 0.25 0.04 -0.55 8.43 8.17 3kvyB1 GLY 277 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 3kvyB1 GLY 277 HA3 0.02 0.04 0.40 -0.51 4.01 3.96 3kvyB1 ASP 278 H 0.04 -0.00 0.20 -0.55 8.40 8.09 3kvyB1 ASP 278 HA -0.00 0.25 0.90 -0.75 4.63 5.02 3kvyB1 ASP 278 HB2 0.07 0.00 0.10 -0.04 2.71 2.84 3kvyB1 ASP 278 HB3 0.07 -0.04 0.04 -0.04 2.70 2.72 3kvyB1 GLN 279 H 0.05 -0.04 0.16 -0.55 8.47 8.10 3kvyB1 GLN 279 HA 0.11 0.12 0.47 -0.75 4.36 4.30 3kvyB1 GLN 279 HB2 0.05 0.00 0.06 -0.04 2.15 2.23 3kvyB1 GLN 279 HB3 0.07 0.06 -0.02 -0.04 2.02 2.10 3kvyB1 GLN 279 HG2 0.10 -0.11 -0.04 -0.04 2.40 2.30 3kvyB1 GLN 279 HG3 0.06 0.03 0.03 -0.04 2.39 2.47 3kvyB1 GLN 279 HE21 0.10 0.05 0.00 -0.04 6.97 7.09 3kvyB1 GLN 279 HE22 0.16 -0.06 -0.02 -0.04 7.69 7.73 3kvyB1 ILE 280 H 0.09 0.17 0.10 -0.55 8.25 8.06 3kvyB1 ILE 280 HA 0.06 0.14 0.81 -0.75 4.18 4.43 3kvyB1 ILE 280 HB 0.08 -0.01 0.20 -0.04 1.89 2.12 3kvyB1 ILE 280 HG12 0.09 0.02 -0.14 -0.04 1.49 1.42 3kvyB1 ILE 280 HG13 0.12 0.03 -0.17 -0.04 1.21 1.15 3kvyB1 ILE 280 HG23 0.05 0.02 -0.05 -0.04 0.93 0.91 3kvyB1 ILE 280 HD13 0.19 -0.01 -0.02 -0.04 0.88 1.01 3kvyB1 SER 281 H 0.04 0.19 0.09 -0.55 8.46 8.23 3kvyB1 SER 281 HA 0.03 0.22 0.65 -0.75 4.49 4.64 3kvyB1 SER 281 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 3kvyB1 SER 281 HB3 0.03 -0.05 -0.16 -0.04 3.93 3.72 3kvyB1 SER 282 H 0.02 0.01 0.00 -0.55 8.46 7.94 3kvyB1 SER 282 HA -0.01 0.09 0.52 -0.75 4.49 4.33 3kvyB1 SER 282 HB2 -0.04 -0.03 0.04 -0.04 3.95 3.88 3kvyB1 SER 282 HB3 -0.12 0.01 0.03 -0.04 3.93 3.81 3kvyB1 PRO 283 HA 0.01 0.12 0.49 -0.51 4.44 4.55 3kvyB1 PRO 283 HB2 -0.04 -0.19 0.06 -0.04 2.28 2.07 3kvyB1 PRO 283 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 3kvyB1 PRO 283 HG2 -0.03 0.07 0.12 -0.04 2.03 2.14 3kvyB1 PRO 283 HG3 -0.01 0.11 0.14 -0.04 2.03 2.23 3kvyB1 PRO 283 HD2 -0.06 0.07 0.24 -0.04 3.68 3.88 3kvyB1 PRO 283 HD3 -0.02 0.21 0.26 -0.04 3.65 4.07 3kvyB1 HIS 284 H 0.09 0.20 0.19 -0.55 8.41 8.34 3kvyB1 HIS 284 HA -0.05 0.11 0.36 -0.75 4.63 4.30 3kvyB1 HIS 284 HB2 -0.02 0.07 0.14 -0.04 3.26 3.41 3kvyB1 HIS 284 HB3 -0.03 -0.01 0.13 -0.04 3.20 3.25 3kvyB1 HIS 284 HD2 -0.02 0.02 0.02 -0.04 6.97 6.94 3kvyB1 HIS 284 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.67 3kvyB1 ASP 285 H 0.03 0.08 -0.22 -0.55 8.40 7.75 3kvyB1 ASP 285 HA -0.07 0.11 0.42 -0.75 4.63 4.35 3kvyB1 ASP 285 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.66 3kvyB1 ASP 285 HB3 -0.03 0.08 -0.02 -0.04 2.70 2.70 3kvyB1 VAL 286 H -0.14 0.14 -0.29 -0.55 8.24 7.41 3kvyB1 VAL 286 HA -0.27 0.11 0.48 -0.75 4.13 3.70 3kvyB1 VAL 286 HB -0.25 0.12 0.07 -0.04 2.12 2.02 3kvyB1 VAL 286 HG13 -0.72 0.01 -0.09 -0.04 0.97 0.12 3kvyB1 VAL 286 HG23 -0.12 -0.01 0.03 -0.04 0.95 0.81 3kvyB1 LEU 287 H -0.25 0.43 -0.18 -0.55 8.37 7.82 3kvyB1 LEU 287 HA -0.24 0.05 0.41 -0.75 4.35 3.82 3kvyB1 LEU 287 HB2 -0.20 0.07 0.06 -0.04 1.64 1.53 3kvyB1 LEU 287 HB3 -0.09 -0.05 -0.02 -0.04 1.64 1.44 3kvyB1 LEU 287 HG -0.13 0.07 -0.13 -0.04 1.64 1.41 3kvyB1 LEU 287 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3kvyB1 LEU 287 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3kvyB1 ALA 288 H -0.31 0.51 -0.19 -0.55 8.40 7.86 3kvyB1 ALA 288 HA -0.17 -0.01 0.39 -0.75 4.34 3.80 3kvyB1 ALA 288 HB3 -0.25 0.03 0.08 -0.04 1.41 1.23 3kvyB1 GLU 289 H -0.16 0.39 -0.31 -0.55 8.60 7.97 3kvyB1 GLU 289 HA -0.06 0.05 0.48 -0.75 4.29 4.01 3kvyB1 GLU 289 HB2 -0.07 0.03 0.11 -0.04 2.09 2.12 3kvyB1 GLU 289 HB3 -0.09 0.07 0.13 -0.04 1.99 2.06 3kvyB1 GLU 289 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 3kvyB1 GLU 289 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 3kvyB1 TYR 290 H -0.09 0.57 -0.03 -0.55 8.29 8.20 3kvyB1 TYR 290 HA -0.14 0.07 0.46 -0.75 4.56 4.20 3kvyB1 TYR 290 HB2 -0.09 0.06 0.18 -0.04 3.06 3.17 3kvyB1 TYR 290 HB3 -0.10 -0.06 -0.04 -0.04 2.98 2.74 3kvyB1 TYR 290 HD2 -0.06 -0.04 0.03 -0.04 7.15 7.03 3kvyB1 TYR 290 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.74 3kvyB1 GLN 291 H -0.01 0.47 -0.39 -0.55 8.47 8.00 3kvyB1 GLN 291 HA -0.06 0.02 0.36 -0.75 4.36 3.92 3kvyB1 GLN 291 HB2 -0.06 0.17 0.08 -0.04 2.15 2.30 3kvyB1 GLN 291 HB3 -0.06 -0.11 0.06 -0.04 2.02 1.87 3kvyB1 GLN 291 HG2 -0.03 -0.08 -0.03 -0.04 2.40 2.22 3kvyB1 GLN 291 HG3 -0.01 0.20 0.03 -0.04 2.39 2.57 3kvyB1 GLN 291 HE21 -0.05 -0.07 -0.09 -0.04 6.97 6.73 3kvyB1 GLN 291 HE22 -0.05 0.07 -0.15 -0.04 7.69 7.51 3kvyB1 GLN 292 H -0.07 0.42 -0.44 -0.55 8.47 7.83 3kvyB1 GLN 292 HA -0.11 0.04 0.63 -0.75 4.36 4.16 3kvyB1 GLN 292 HB2 -0.08 0.18 0.11 -0.04 2.15 2.31 3kvyB1 GLN 292 HB3 -0.15 -0.06 0.04 -0.04 2.02 1.81 3kvyB1 GLN 292 HG2 -0.12 -0.05 -0.02 -0.04 2.40 2.17 3kvyB1 GLN 292 HG3 -0.08 0.07 -0.02 -0.04 2.39 2.32 3kvyB1 GLN 292 HE21 -0.04 -0.03 -0.07 -0.04 6.97 6.79 3kvyB1 GLN 292 HE22 -0.05 -0.03 -0.06 -0.04 7.69 7.50 3kvyB1 ARG 293 H -0.18 0.44 -0.26 -0.55 8.46 7.90 3kvyB1 ARG 293 HA -0.23 0.02 0.29 -0.75 4.34 3.67 3kvyB1 ARG 293 HB2 -0.54 0.13 0.14 -0.04 1.90 1.59 3kvyB1 ARG 293 HB3 -1.81 -0.06 -0.01 -0.04 1.80 -0.12 3kvyB1 ARG 293 HG2 -0.40 -0.05 -0.02 -0.04 1.67 1.16 3kvyB1 ARG 293 HG3 -0.23 0.15 0.14 -0.04 1.67 1.70 3kvyB1 ARG 293 HD2 -0.38 0.03 0.13 -0.04 3.22 2.96 3kvyB1 ARG 293 HD3 -0.77 -0.01 0.02 -0.04 3.22 2.42 3kvyB1 PRO 294 HA -0.04 0.05 0.39 -0.51 4.44 4.32 3kvyB1 PRO 294 HB2 -0.11 0.03 -0.05 -0.04 2.28 2.11 3kvyB1 PRO 294 HB3 -0.10 0.08 -0.00 -0.04 2.02 1.95 3kvyB1 PRO 294 HG2 -0.12 0.08 0.08 -0.04 2.03 2.03 3kvyB1 PRO 294 HG3 -0.14 -0.04 -0.09 -0.04 2.03 1.72 3kvyB1 PRO 294 HD2 -0.14 0.22 -0.24 -0.04 3.68 3.48 3kvyB1 PRO 294 HD3 -0.25 0.23 0.11 -0.04 3.65 3.70 3kvyB1 GLN 295 H -0.07 0.25 -0.41 -0.55 8.47 7.69 3kvyB1 GLN 295 HA 0.12 0.01 0.39 -0.75 4.36 4.12 3kvyB1 GLN 295 HB2 -0.13 0.22 0.10 -0.04 2.15 2.31 3kvyB1 GLN 295 HB3 0.18 -0.02 -0.03 -0.04 2.02 2.11 3kvyB1 GLN 295 HG2 0.05 -0.06 -0.03 -0.04 2.40 2.33 3kvyB1 GLN 295 HG3 -0.04 0.11 0.05 -0.04 2.39 2.47 3kvyB1 GLN 295 HE21 -0.01 -0.07 -0.07 -0.04 6.97 6.79 3kvyB1 GLN 295 HE22 -0.03 0.03 -0.05 -0.04 7.69 7.60 3kvyB1 ARG 296 H -0.02 0.55 -0.16 -0.55 8.46 8.28 3kvyB1 ARG 296 HA 0.20 0.03 0.36 -0.75 4.34 4.17 3kvyB1 ARG 296 HB2 0.19 0.10 0.12 -0.04 1.90 2.27 3kvyB1 ARG 296 HB3 0.18 -0.02 -0.03 -0.04 1.80 1.90 3kvyB1 ARG 296 HG2 -0.16 -0.04 -0.03 -0.04 1.67 1.40 3kvyB1 ARG 296 HG3 -0.15 0.19 -0.02 -0.04 1.67 1.65 3kvyB1 ARG 296 HD2 0.07 -0.01 -0.11 -0.04 3.22 3.13 3kvyB1 ARG 296 HD3 0.14 0.01 -0.05 -0.04 3.22 3.27 3kvyB1 LEU 297 H 0.19 0.55 -0.11 -0.55 8.37 8.44 3kvyB1 LEU 297 HA 0.16 0.05 0.38 -0.75 4.35 4.18 3kvyB1 LEU 297 HB2 0.31 0.02 0.04 -0.04 1.64 1.96 3kvyB1 LEU 297 HB3 0.12 0.07 0.12 -0.04 1.64 1.90 3kvyB1 LEU 297 HG 0.05 -0.02 -0.21 -0.04 1.64 1.42 3kvyB1 LEU 297 HD13 0.08 0.02 -0.07 -0.04 0.93 0.93 3kvyB1 LEU 297 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.83 3kvyB1 VAL 298 H 0.12 0.61 -0.15 -0.55 8.24 8.27 3kvyB1 VAL 298 HA 0.14 -0.01 0.31 -0.75 4.13 3.81 3kvyB1 VAL 298 HB 0.15 0.08 0.06 -0.04 2.12 2.37 3kvyB1 VAL 298 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 3kvyB1 VAL 298 HG23 -0.04 0.00 -0.06 -0.04 0.95 0.81 3kvyB1 GLY 299 H 0.30 0.67 -0.20 -0.55 8.43 8.65 3kvyB1 GLY 299 HA2 0.14 -0.02 0.41 -0.51 4.01 4.02 3kvyB1 GLY 299 HA3 0.26 0.08 0.26 -0.51 4.01 4.11 3kvyB1 GLN 300 H 0.16 0.56 -0.23 -0.55 8.47 8.42 3kvyB1 GLN 300 HA 0.05 0.02 0.44 -0.75 4.36 4.11 3kvyB1 GLN 300 HB2 0.09 0.01 0.09 -0.04 2.15 2.30 3kvyB1 GLN 300 HB3 0.11 0.14 0.15 -0.04 2.02 2.37 3kvyB1 GLN 300 HG2 0.04 0.13 0.02 -0.04 2.40 2.55 3kvyB1 GLN 300 HG3 0.05 -0.06 -0.19 -0.04 2.39 2.15 3kvyB1 GLN 300 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 3kvyB1 GLN 300 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 3kvyB1 PHE 301 H 0.22 0.48 -0.13 -0.55 8.34 8.37 3kvyB1 PHE 301 HA -0.00 -0.00 0.39 -0.75 4.62 4.25 3kvyB1 PHE 301 HB2 0.02 -0.05 0.04 -0.04 3.15 3.12 3kvyB1 PHE 301 HB3 0.00 0.14 0.14 -0.04 3.06 3.30 3kvyB1 PHE 301 HD2 -0.02 0.03 -0.14 -0.04 7.28 7.10 3kvyB1 PHE 301 HE2 0.15 -0.01 -0.10 -0.04 7.38 7.37 3kvyB1 PHE 301 HZ 0.17 0.01 -0.09 -0.04 7.32 7.37 3kvyB1 ILE 302 H 0.03 0.55 -0.21 -0.55 8.25 8.06 3kvyB1 ILE 302 HA -0.79 0.02 0.36 -0.75 4.18 3.02 3kvyB1 ILE 302 HB -0.13 0.09 0.11 -0.04 1.89 1.91 3kvyB1 ILE 302 HG12 -0.74 -0.04 -0.06 -0.04 1.49 0.62 3kvyB1 ILE 302 HG13 0.08 0.17 0.00 -0.04 1.21 1.42 3kvyB1 ILE 302 HG23 -0.49 -0.01 -0.15 -0.04 0.93 0.25 3kvyB1 ILE 302 HD13 0.07 -0.03 -0.12 -0.04 0.88 0.76 3kvyB1 LYS 303 H -0.09 0.54 -0.12 -0.55 8.42 8.20 3kvyB1 LYS 303 HA -0.07 0.03 0.37 -0.75 4.32 3.90 3kvyB1 LYS 303 HB2 -0.04 0.11 0.12 -0.04 1.87 2.01 3kvyB1 LYS 303 HB3 -0.03 0.05 0.09 -0.04 1.79 1.85 3kvyB1 LYS 303 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.29 3kvyB1 LYS 303 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.42 3kvyB1 LYS 303 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 3kvyB1 LYS 303 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.58 3kvyB1 LYS 303 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 3kvyB1 LYS 303 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 3kvyB1 LYS 304 H -0.10 0.51 -0.23 -0.55 8.42 8.05 3kvyB1 LYS 304 HA -0.05 0.02 0.38 -0.75 4.32 3.92 3kvyB1 LYS 304 HB2 -0.04 0.11 0.11 -0.04 1.87 2.01 3kvyB1 LYS 304 HB3 -0.15 0.09 0.10 -0.04 1.79 1.78 3kvyB1 LYS 304 HG2 -0.04 -0.00 -0.14 -0.04 1.46 1.24 3kvyB1 LYS 304 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.38 3kvyB1 LYS 304 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 3kvyB1 LYS 304 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 3kvyB1 LYS 304 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3kvyB1 LYS 304 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 3kvyB1 ARG 305 H -0.31 0.50 -0.15 -0.55 8.46 7.94 3kvyB1 ARG 305 HA -0.09 -0.03 0.29 -0.75 4.34 3.76 3kvyB1 ARG 305 HB2 -0.30 0.11 0.13 -0.04 1.90 1.80 3kvyB1 ARG 305 HB3 0.13 -0.02 -0.02 -0.04 1.80 1.84 3kvyB1 ARG 305 HG2 -0.74 0.05 0.04 -0.04 1.67 0.98 3kvyB1 ARG 305 HG3 -0.59 -0.06 -0.03 -0.04 1.67 0.94 3kvyB1 ARG 305 HD2 0.03 0.03 0.00 -0.04 3.22 3.24 3kvyB1 ARG 305 HD3 -0.07 -0.00 -0.01 -0.04 3.22 3.10 3kvyB1 LEU 306 H -0.07 0.38 -0.45 -0.55 8.37 7.69 3kvyB1 LEU 306 HA 0.07 0.05 0.48 -0.75 4.35 4.19 3kvyB1 LEU 306 HB2 -0.00 0.11 0.10 -0.04 1.64 1.81 3kvyB1 LEU 306 HB3 0.05 -0.07 0.09 -0.04 1.64 1.67 3kvyB1 LEU 306 HG 0.05 0.13 0.01 -0.04 1.64 1.80 3kvyB1 LEU 306 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.93 3kvyB1 LEU 306 HD23 0.25 -0.01 -0.01 -0.04 0.89 1.07 3kvyB1 MET 307 H -0.03 0.40 -0.35 -0.55 8.47 7.95 3kvyB1 MET 307 HA -0.00 0.09 0.78 -0.75 4.52 4.64 3kvyB1 MET 307 HB2 -0.02 0.07 0.21 -0.04 2.15 2.37 3kvyB1 MET 307 HB3 -0.01 -0.11 0.19 -0.04 2.03 2.05 3kvyB1 MET 307 HG2 -0.02 -0.06 0.01 -0.04 2.63 2.52 3kvyB1 MET 307 HG3 -0.02 0.13 -0.03 -0.04 2.56 2.60 3kvyB1 MET 307 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.00 3kvyB1 GLN 308 H 0.01 0.39 -0.57 -0.55 8.47 7.75 3kvyB1 GLN 308 HA 0.00 0.11 0.50 -0.75 4.36 4.21 3kvyB1 GLN 308 HB2 0.01 0.24 -0.03 -0.04 2.15 2.32 3kvyB1 GLN 308 HB3 0.01 -0.09 0.04 -0.04 2.02 1.93 3kvyB1 GLN 308 HG2 -0.00 -0.06 -0.01 -0.04 2.40 2.29 3kvyB1 GLN 308 HG3 -0.01 0.21 -0.58 -0.04 2.39 1.97 3kvyB1 GLN 308 HE21 -0.00 -0.10 -0.09 -0.04 6.97 6.74 3kvyB1 GLN 308 HE22 -0.01 0.00 -0.08 -0.04 7.69 7.57