============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 16 1.040 -25.408 44.896 15.015 -99.200 -91.000 TRP6 16 1.020 -23.352 46.050 14.899 -99.200 -91.000 HIS 18 0.900 -22.697 38.047 15.513 -99.200 -91.000 HIS 21 0.900 -12.301 35.662 9.726 -99.200 -91.000 TYR 25 0.840 0.010 30.826 18.618 -99.200 -91.000 PHE 33 1.000 18.360 34.255 4.165 -99.200 -91.000 PHE 40 1.000 6.019 32.341 19.264 -99.200 -91.000 PHE 48 1.000 -14.195 36.051 -1.688 -99.200 -91.000 PHE 54 1.000 -5.358 36.155 11.620 -99.200 -91.000 PHE 58 1.000 -19.219 38.024 6.850 -99.200 -91.000 PHE 63 1.000 -29.081 27.092 8.901 -99.200 -91.000 TRP 64 1.040 -23.835 26.049 11.701 -99.200 -91.000 TRP6 64 1.020 -24.291 23.822 12.333 -99.200 -91.000 TYR 85 0.840 -13.958 35.584 22.518 -99.200 -91.000 HIS 89 0.900 -11.081 43.686 18.489 -99.200 -91.000 HIS 96 0.900 -17.827 37.215 17.439 -99.200 -91.000 TYR 98 0.840 -13.581 31.820 18.417 -99.200 -91.000 HIS 108 0.900 4.865 20.692 6.235 -99.200 -91.000 HIS 116 0.900 -3.855 17.043 -1.033 -99.200 -91.000 HIS 120 0.900 -5.680 25.267 -3.169 -99.200 -91.000 TYR 133 0.840 11.872 36.325 9.095 -99.200 -91.000 PHE 142 1.000 4.885 41.512 12.040 -99.200 -91.000 PHE 145 1.000 2.183 38.959 6.510 -99.200 -91.000 PHE 150 1.000 -2.306 42.224 6.140 -99.200 -91.000 PHE 160 1.000 -6.580 41.910 21.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kvhA1 LEU 9 HA 0.01 -0.05 0.25 -0.75 4.35 3.80 3kvhA1 LEU 9 HB2 -0.07 -0.05 0.06 -0.04 1.64 1.54 3kvhA1 LEU 9 HB3 -0.12 -0.03 0.07 -0.04 1.64 1.51 3kvhA1 LEU 9 HG -0.02 0.19 -0.11 -0.04 1.64 1.66 3kvhA1 LEU 9 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 3kvhA1 LEU 9 HD23 -0.24 -0.04 -0.05 -0.04 0.89 0.51 3kvhA1 LYS 10 H 0.04 0.10 0.13 -0.55 8.42 8.13 3kvhA1 LYS 10 HA 0.02 0.01 0.34 -0.75 4.32 3.94 3kvhA1 GLN 11 H -0.01 0.11 0.27 -0.55 8.47 8.29 3kvhA1 GLN 11 HA -0.28 0.25 0.98 -0.75 4.36 4.56 3kvhA1 GLN 11 HB2 -0.06 0.05 0.17 -0.04 2.15 2.27 3kvhA1 GLN 11 HB3 -0.09 -0.06 0.07 -0.04 2.02 1.90 3kvhA1 GLN 11 HG2 -0.26 -0.05 0.08 -0.04 2.40 2.12 3kvhA1 GLN 11 HG3 -0.77 0.06 0.11 -0.04 2.39 1.75 3kvhA1 GLN 11 HE21 0.08 0.02 0.01 -0.04 6.97 7.04 3kvhA1 GLN 11 HE22 -0.23 -0.08 0.05 -0.04 7.69 7.39 3kvhA1 ILE 12 H -0.19 0.64 0.31 -0.55 8.25 8.46 3kvhA1 ILE 12 HA -0.07 0.12 0.72 -0.75 4.18 4.20 3kvhA1 ILE 12 HB -0.11 0.07 -0.22 -0.04 1.89 1.59 3kvhA1 ILE 12 HG12 -0.06 0.09 -0.10 -0.04 1.49 1.38 3kvhA1 ILE 12 HG13 -0.08 -0.03 0.06 -0.04 1.21 1.12 3kvhA1 ILE 12 HG23 -0.10 0.00 -0.27 -0.04 0.93 0.53 3kvhA1 ILE 12 HD13 -0.18 0.01 -0.21 -0.04 0.88 0.46 3kvhA1 SER 13 H -0.03 0.14 0.12 -0.55 8.46 8.15 3kvhA1 SER 13 HA 0.03 0.15 0.60 -0.75 4.49 4.52 3kvhA1 SER 13 HB2 -0.01 0.01 0.13 -0.04 3.95 4.05 3kvhA1 SER 13 HB3 -0.01 0.13 0.13 -0.04 3.93 4.14 3kvhA1 ARG 14 H -0.01 0.21 0.16 -0.55 8.46 8.27 3kvhA1 ARG 14 HA 0.01 0.12 0.36 -0.75 4.34 4.08 3kvhA1 ARG 14 HB2 -0.76 0.06 0.10 -0.04 1.90 1.26 3kvhA1 ARG 14 HB3 -0.31 -0.02 0.12 -0.04 1.80 1.55 3kvhA1 ARG 14 HG2 -0.23 0.01 -0.20 -0.04 1.67 1.21 3kvhA1 ARG 14 HG3 -0.37 0.01 -0.01 -0.04 1.67 1.26 3kvhA1 ARG 14 HD2 -0.93 0.03 -0.03 -0.04 3.22 2.24 3kvhA1 ARG 14 HD3 -0.50 0.04 -0.01 -0.04 3.22 2.71 3kvhA1 VAL 15 H -0.07 0.09 -0.11 -0.55 8.24 7.60 3kvhA1 VAL 15 HA -0.06 0.12 0.32 -0.75 4.13 3.76 3kvhA1 VAL 15 HB -0.04 0.09 0.01 -0.04 2.12 2.14 3kvhA1 VAL 15 HG13 -0.07 0.00 0.01 -0.04 0.97 0.88 3kvhA1 VAL 15 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.82 3kvhA1 GLU 16 H -0.03 0.00 -0.32 -0.55 8.60 7.70 3kvhA1 GLU 16 HA -0.04 0.15 0.59 -0.75 4.29 4.24 3kvhA1 GLU 16 HB2 -0.04 -0.06 0.09 -0.04 2.09 2.03 3kvhA1 GLU 16 HB3 -0.06 0.07 -0.01 -0.04 1.99 1.94 3kvhA1 GLU 16 HG2 -0.03 0.08 0.00 -0.04 2.34 2.35 3kvhA1 GLU 16 HG3 -0.03 -0.09 -0.04 -0.04 2.34 2.15 3kvhA1 ALA 17 H -0.01 0.54 -0.19 -0.55 8.40 8.20 3kvhA1 ALA 17 HA -0.08 0.03 0.35 -0.75 4.34 3.89 3kvhA1 ALA 17 HB3 0.18 0.02 -0.02 -0.04 1.41 1.55 3kvhA1 MET 18 H 0.01 0.30 -0.35 -0.55 8.47 7.88 3kvhA1 MET 18 HA -0.02 0.05 0.37 -0.75 4.52 4.16 3kvhA1 MET 18 HB2 -0.04 0.10 0.08 -0.04 2.15 2.25 3kvhA1 MET 18 HB3 -0.05 -0.01 0.05 -0.04 2.03 1.98 3kvhA1 MET 18 HG2 -0.11 -0.05 0.02 -0.04 2.63 2.45 3kvhA1 MET 18 HG3 -0.07 0.06 0.01 -0.04 2.56 2.51 3kvhA1 MET 18 HE3 -0.05 0.01 -0.00 -0.04 2.10 2.02 3kvhA1 ARG 19 H -0.02 0.28 -0.60 -0.55 8.46 7.57 3kvhA1 ARG 19 HA -0.00 0.12 0.68 -0.75 4.34 4.38 3kvhA1 ARG 19 HB2 -0.04 0.11 0.07 -0.04 1.90 2.01 3kvhA1 ARG 19 HB3 -0.02 -0.07 0.10 -0.04 1.80 1.77 3kvhA1 ARG 19 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.57 3kvhA1 ARG 19 HG3 -0.02 0.17 0.02 -0.04 1.67 1.80 3kvhA1 ARG 19 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 3kvhA1 ARG 19 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 3kvhA1 LEU 20 H -0.02 0.31 -0.31 -0.55 8.37 7.81 3kvhA1 LEU 20 HA -0.11 -0.05 0.41 -0.75 4.35 3.85 3kvhA1 LEU 20 HB2 -0.08 0.14 0.05 -0.04 1.64 1.71 3kvhA1 LEU 20 HB3 -0.67 -0.06 0.03 -0.04 1.64 0.89 3kvhA1 LEU 20 HG -0.28 0.08 0.08 -0.04 1.64 1.49 3kvhA1 LEU 20 HD13 -0.93 -0.01 -0.04 -0.04 0.93 -0.09 3kvhA1 LEU 20 HD23 -0.62 -0.02 -0.04 -0.04 0.89 0.16 3kvhA1 GLY 21 H 0.19 0.01 0.15 -0.55 8.43 8.23 3kvhA1 GLY 21 HA2 0.13 0.14 0.36 -0.51 4.01 4.13 3kvhA1 GLY 21 HA3 0.22 -0.06 0.36 -0.51 4.01 4.03 3kvhA1 PRO 22 HA 0.13 0.16 0.49 -0.51 4.44 4.71 3kvhA1 PRO 22 HB2 0.05 -0.00 -0.02 -0.04 2.28 2.27 3kvhA1 PRO 22 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 3kvhA1 PRO 22 HG2 0.04 0.01 0.08 -0.04 2.03 2.12 3kvhA1 PRO 22 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 3kvhA1 PRO 22 HD2 0.08 0.05 0.21 -0.04 3.68 3.98 3kvhA1 PRO 22 HD3 0.08 0.20 0.18 -0.04 3.65 4.06 3kvhA1 GLY 23 H 0.13 -0.01 -0.50 -0.55 8.43 7.50 3kvhA1 GLY 23 HA2 -0.02 0.08 0.50 -0.51 4.01 4.05 3kvhA1 GLY 23 HA3 -0.06 -0.04 0.23 -0.51 4.01 3.62 3kvhA1 TRP 24 H 0.35 0.50 -0.31 -0.55 7.97 7.96 3kvhA1 TRP 24 HA -0.01 0.22 0.79 -0.75 4.62 4.87 3kvhA1 TRP 24 HB2 0.05 0.18 -0.02 -0.04 3.23 3.40 3kvhA1 TRP 24 HB3 -0.13 -0.02 -0.14 -0.04 3.23 2.90 3kvhA1 TRP 24 HD1 0.03 -0.04 -0.04 -0.04 7.22 7.12 3kvhA1 TRP 24 HE1 0.01 -0.04 -0.03 -0.04 10.20 10.10 3kvhA1 TRP 24 HE3 -0.07 0.03 -0.44 -0.04 7.59 7.06 3kvhA1 TRP 24 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 3kvhA1 TRP 24 HZ3 -0.02 0.01 -0.27 -0.04 7.13 6.81 3kvhA1 TRP 24 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.10 3kvhA1 SER 25 H 0.11 0.55 0.33 -0.55 8.46 8.90 3kvhA1 SER 25 HA 0.23 0.14 0.83 -0.75 4.49 4.94 3kvhA1 SER 25 HB2 0.14 0.00 0.11 -0.04 3.95 4.17 3kvhA1 SER 25 HB3 0.13 -0.08 0.04 -0.04 3.93 3.98 3kvhA1 HIS 26 H 0.46 0.24 0.23 -0.55 8.41 8.79 3kvhA1 HIS 26 HA 0.27 0.27 1.09 -0.75 4.63 5.51 3kvhA1 HIS 26 HB2 0.26 0.02 0.16 -0.04 3.26 3.67 3kvhA1 HIS 26 HB3 0.39 -0.03 -0.01 -0.04 3.20 3.50 3kvhA1 HIS 26 HD2 0.21 0.07 -0.13 -0.04 6.97 7.08 3kvhA1 HIS 26 HE1 0.12 0.17 -0.22 -0.04 7.75 7.78 3kvhA1 SER 27 H 0.17 0.68 0.37 -0.55 8.46 9.14 3kvhA1 SER 27 HA -0.04 0.00 0.91 -0.75 4.49 4.60 3kvhA1 SER 27 HB2 -0.40 0.00 -0.10 -0.04 3.95 3.40 3kvhA1 SER 27 HB3 0.01 0.00 -0.02 -0.04 3.93 3.88 3kvhA1 CYS 28 H -0.17 0.76 0.30 -0.55 8.50 8.85 3kvhA1 CYS 28 HA 0.26 0.24 1.02 -0.75 4.58 5.35 3kvhA1 CYS 28 HB2 -0.00 0.02 0.09 -0.04 2.97 3.03 3kvhA1 CYS 28 HB3 0.06 0.01 -0.02 -0.04 2.97 2.97 3kvhA1 HIS 29 H 0.29 0.61 0.36 -0.55 8.41 9.12 3kvhA1 HIS 29 HA 0.10 0.28 1.02 -0.75 4.63 5.28 3kvhA1 HIS 29 HB2 0.13 -0.07 -0.04 -0.04 3.26 3.24 3kvhA1 HIS 29 HB3 0.20 0.07 -0.09 -0.04 3.20 3.33 3kvhA1 HIS 29 HD2 0.07 -0.01 -0.32 -0.04 6.97 6.66 3kvhA1 HIS 29 HE1 -0.01 0.03 -0.28 -0.04 7.75 7.44 3kvhA1 ALA 30 H 0.18 0.71 0.23 -0.55 8.40 8.98 3kvhA1 ALA 30 HA 0.07 0.21 0.89 -0.75 4.34 4.76 3kvhA1 ALA 30 HB3 0.05 -0.01 -0.09 -0.04 1.41 1.31 3kvhA1 MET 31 H -0.11 0.78 0.38 -0.55 8.47 8.97 3kvhA1 MET 31 HA -0.06 0.21 0.94 -0.75 4.52 4.85 3kvhA1 MET 31 HB2 -0.91 -0.01 0.06 -0.04 2.15 1.24 3kvhA1 MET 31 HB3 -0.20 0.00 0.24 -0.04 2.03 2.03 3kvhA1 MET 31 HG2 0.04 -0.05 -0.25 -0.04 2.63 2.33 3kvhA1 MET 31 HG3 0.13 0.06 -0.05 -0.04 2.56 2.66 3kvhA1 MET 31 HE3 -0.35 -0.00 -0.18 -0.04 2.10 1.52 3kvhA1 LEU 32 H 0.14 0.28 0.11 -0.55 8.37 8.35 3kvhA1 LEU 32 HA 0.08 0.27 0.92 -0.75 4.35 4.87 3kvhA1 LEU 32 HB2 0.10 -0.02 0.15 -0.04 1.64 1.82 3kvhA1 LEU 32 HB3 0.04 0.02 0.05 -0.04 1.64 1.71 3kvhA1 LEU 32 HG 0.08 0.01 -0.13 -0.04 1.64 1.56 3kvhA1 LEU 32 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 3kvhA1 LEU 32 HD23 0.03 0.00 -0.15 -0.04 0.89 0.73 3kvhA1 TYR 33 H -0.09 0.54 0.42 -0.55 8.29 8.60 3kvhA1 TYR 33 HA 0.05 0.25 0.93 -0.75 4.56 5.04 3kvhA1 TYR 33 HB2 0.02 0.06 0.02 -0.04 3.06 3.12 3kvhA1 TYR 33 HB3 0.00 -0.03 -0.25 -0.04 2.98 2.66 3kvhA1 TYR 33 HD2 -0.02 0.04 -0.24 -0.04 7.15 6.89 3kvhA1 TYR 33 HE2 -0.09 0.00 -0.19 -0.04 6.85 6.53 3kvhA1 ALA 34 H 0.23 0.59 0.36 -0.55 8.40 9.03 3kvhA1 ALA 34 HA 0.00 0.21 0.85 -0.75 4.34 4.65 3kvhA1 ALA 34 HB3 0.03 -0.04 -0.23 -0.04 1.41 1.13 3kvhA1 ALA 35 H 0.12 0.15 0.20 -0.55 8.40 8.32 3kvhA1 ALA 35 HA -0.27 0.26 0.79 -0.75 4.34 4.36 3kvhA1 ALA 35 HB3 -0.07 0.00 0.14 -0.04 1.41 1.44 3kvhA1 ASN 36 H -0.25 0.78 0.03 -0.55 8.53 8.54 3kvhA1 ASN 36 HA -0.05 0.14 0.81 -0.75 4.76 4.90 3kvhA1 ASN 36 HB2 -0.00 0.04 -0.29 -0.04 2.88 2.59 3kvhA1 ASN 36 HB3 -0.05 -0.02 -0.28 -0.04 2.79 2.41 3kvhA1 ASN 36 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.87 3kvhA1 ASN 36 HD22 0.00 0.05 -0.16 -0.04 7.74 7.60 3kvhA1 PRO 37 HA -0.09 0.15 0.55 -0.51 4.44 4.54 3kvhA1 PRO 37 HB2 -0.05 0.04 0.08 -0.04 2.28 2.31 3kvhA1 PRO 37 HB3 -0.06 0.04 0.07 -0.04 2.02 2.02 3kvhA1 PRO 37 HG2 -0.04 0.03 -0.06 -0.04 2.03 1.92 3kvhA1 PRO 37 HG3 -0.04 0.04 0.03 -0.04 2.03 2.01 3kvhA1 PRO 37 HD2 -0.05 0.05 0.15 -0.04 3.68 3.79 3kvhA1 PRO 37 HD3 -0.06 0.20 0.04 -0.04 3.65 3.79 3kvhA1 GLY 38 H -0.06 -0.02 -0.49 -0.55 8.43 7.31 3kvhA1 GLY 38 HA2 -0.06 0.08 0.38 -0.51 4.01 3.90 3kvhA1 GLY 38 HA3 -0.07 0.01 0.20 -0.51 4.01 3.64 3kvhA1 GLN 39 H -0.08 0.19 0.07 -0.55 8.47 8.10 3kvhA1 GLN 39 HA -0.11 0.32 0.73 -0.75 4.36 4.54 3kvhA1 GLN 39 HB2 -0.05 -0.06 0.03 -0.04 2.15 2.03 3kvhA1 GLN 39 HB3 -0.06 -0.03 -0.40 -0.04 2.02 1.49 3kvhA1 GLN 39 HG2 -0.05 0.05 -0.37 -0.04 2.40 1.98 3kvhA1 GLN 39 HG3 -0.04 0.05 -0.16 -0.04 2.39 2.20 3kvhA1 GLN 39 HE21 -0.05 -0.03 -0.07 -0.04 6.97 6.78 3kvhA1 GLN 39 HE22 -0.05 0.15 -0.16 -0.04 7.69 7.59 3kvhA1 LEU 40 H -0.27 0.62 0.17 -0.55 8.37 8.34 3kvhA1 LEU 40 HA -0.37 0.04 0.47 -0.75 4.35 3.74 3kvhA1 LEU 40 HB2 -0.58 0.05 0.09 -0.04 1.64 1.15 3kvhA1 LEU 40 HB3 -0.62 0.00 0.11 -0.04 1.64 1.10 3kvhA1 LEU 40 HG -1.86 0.01 -0.11 -0.04 1.64 -0.36 3kvhA1 LEU 40 HD13 -0.51 0.00 0.03 -0.04 0.93 0.41 3kvhA1 LEU 40 HD23 -0.60 0.01 -0.06 -0.04 0.89 0.20 3kvhA1 PHE 41 H -0.39 0.16 0.21 -0.55 8.34 7.78 3kvhA1 PHE 41 HA -0.04 0.06 0.34 -0.75 4.62 4.23 3kvhA1 PHE 41 HB2 -0.05 0.08 0.10 -0.04 3.15 3.23 3kvhA1 PHE 41 HB3 -0.03 0.05 0.19 -0.04 3.06 3.22 3kvhA1 PHE 41 HD2 -0.04 0.03 -0.02 -0.04 7.28 7.20 3kvhA1 PHE 41 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.31 3kvhA1 PHE 41 HZ 0.00 0.02 -0.02 -0.04 7.32 7.29 3kvhA1 GLY 42 H -0.04 0.40 -0.39 -0.55 8.43 7.86 3kvhA1 GLY 42 HA2 -0.02 0.02 0.23 -0.51 4.01 3.73 3kvhA1 GLY 42 HA3 0.02 0.06 0.41 -0.51 4.01 3.99 3kvhA1 ARG 43 H -0.01 0.31 -0.44 -0.55 8.46 7.78 3kvhA1 ARG 43 HA -0.01 0.17 0.71 -0.75 4.34 4.46 3kvhA1 ARG 43 HB2 0.01 -0.04 0.05 -0.04 1.90 1.89 3kvhA1 ARG 43 HB3 0.02 0.08 -0.18 -0.04 1.80 1.68 3kvhA1 ARG 43 HG2 0.10 0.09 -0.13 -0.04 1.67 1.69 3kvhA1 ARG 43 HG3 0.06 -0.03 -0.16 -0.04 1.67 1.50 3kvhA1 ARG 43 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.13 3kvhA1 ARG 43 HD3 0.03 0.04 -0.04 -0.04 3.22 3.20 3kvhA1 ILE 44 H -0.09 0.32 0.05 -0.55 8.25 7.98 3kvhA1 ILE 44 HA -0.05 0.28 0.85 -0.75 4.18 4.50 3kvhA1 ILE 44 HB -0.32 -0.13 0.17 -0.04 1.89 1.56 3kvhA1 ILE 44 HG12 -0.01 0.09 -0.09 -0.04 1.49 1.44 3kvhA1 ILE 44 HG13 0.00 -0.00 -0.12 -0.04 1.21 1.05 3kvhA1 ILE 44 HG23 -0.24 0.02 -0.21 -0.04 0.93 0.46 3kvhA1 ILE 44 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 3kvhA1 PRO 45 HA -0.07 0.15 0.58 -0.51 4.44 4.59 3kvhA1 PRO 45 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 3kvhA1 PRO 45 HB3 -0.04 0.05 0.08 -0.04 2.02 2.06 3kvhA1 PRO 45 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 3kvhA1 PRO 45 HG3 -0.03 0.06 0.01 -0.04 2.03 2.03 3kvhA1 PRO 45 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 3kvhA1 PRO 45 HD3 -0.03 0.40 0.25 -0.04 3.65 4.23 3kvhA1 MET 46 H -0.06 0.59 0.30 -0.55 8.47 8.75 3kvhA1 MET 46 HA 0.19 0.01 0.57 -0.75 4.52 4.54 3kvhA1 MET 46 HB2 -0.03 0.05 0.02 -0.04 2.15 2.15 3kvhA1 MET 46 HB3 0.06 0.01 -0.02 -0.04 2.03 2.03 3kvhA1 MET 46 HG2 0.02 -0.03 -0.02 -0.04 2.63 2.55 3kvhA1 MET 46 HG3 -0.13 0.03 -0.09 -0.04 2.56 2.33 3kvhA1 MET 46 HE3 -0.14 -0.01 -0.12 -0.04 2.10 1.78 3kvhA1 ARG 47 H -0.09 0.20 0.06 -0.55 8.46 8.09 3kvhA1 ARG 47 HA -0.25 0.00 0.41 -0.75 4.34 3.75 3kvhA1 ARG 47 HB2 0.02 0.14 0.01 -0.04 1.90 2.03 3kvhA1 ARG 47 HB3 -0.13 0.03 0.01 -0.04 1.80 1.67 3kvhA1 ARG 47 HG2 -0.07 -0.05 -0.08 -0.04 1.67 1.43 3kvhA1 ARG 47 HG3 -0.01 0.09 -0.55 -0.04 1.67 1.15 3kvhA1 ARG 47 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 3kvhA1 ARG 47 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 3kvhA1 PHE 48 H 0.07 0.64 0.46 -0.55 8.34 8.95 3kvhA1 PHE 48 HA 0.03 0.10 0.85 -0.75 4.62 4.84 3kvhA1 PHE 48 HB2 -0.06 -0.00 -0.03 -0.04 3.15 3.02 3kvhA1 PHE 48 HB3 0.06 -0.01 -0.07 -0.04 3.06 3.00 3kvhA1 PHE 48 HD2 0.06 -0.02 -0.23 -0.04 7.28 7.06 3kvhA1 PHE 48 HE2 0.05 0.03 -0.00 -0.04 7.38 7.42 3kvhA1 PHE 48 HZ 0.02 0.03 -0.02 -0.04 7.32 7.32 3kvhA1 SER 49 H 0.19 0.62 0.28 -0.55 8.46 9.00 3kvhA1 SER 49 HA 0.04 0.27 0.93 -0.75 4.49 4.98 3kvhA1 SER 49 HB2 0.07 -0.05 0.08 -0.04 3.95 4.01 3kvhA1 SER 49 HB3 0.05 0.01 -0.01 -0.04 3.93 3.94 3kvhA1 VAL 50 H 0.01 0.25 0.23 -0.55 8.24 8.18 3kvhA1 VAL 50 HA 0.16 0.27 1.06 -0.75 4.13 4.87 3kvhA1 VAL 50 HB 0.02 -0.07 0.05 -0.04 2.12 2.08 3kvhA1 VAL 50 HG13 0.23 0.03 -0.15 -0.04 0.97 1.05 3kvhA1 VAL 50 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 3kvhA1 LEU 51 H 0.17 0.58 0.34 -0.55 8.37 8.91 3kvhA1 LEU 51 HA 0.10 0.23 1.01 -0.75 4.35 4.94 3kvhA1 LEU 51 HB2 0.14 -0.05 0.24 -0.04 1.64 1.93 3kvhA1 LEU 51 HB3 0.12 0.06 0.07 -0.04 1.64 1.85 3kvhA1 LEU 51 HG 0.10 -0.03 -0.10 -0.04 1.64 1.57 3kvhA1 LEU 51 HD13 0.08 0.01 -0.03 -0.04 0.93 0.94 3kvhA1 LEU 51 HD23 0.08 0.00 -0.15 -0.04 0.89 0.78 3kvhA1 MET 52 H 0.10 0.67 0.43 -0.55 8.47 9.12 3kvhA1 MET 52 HA 0.10 0.16 0.74 -0.75 4.52 4.77 3kvhA1 MET 52 HB2 0.16 -0.01 -0.01 -0.04 2.15 2.24 3kvhA1 MET 52 HB3 -0.00 0.00 0.15 -0.04 2.03 2.13 3kvhA1 MET 52 HG2 -0.36 0.07 -0.04 -0.04 2.63 2.25 3kvhA1 MET 52 HG3 0.08 -0.06 -0.44 -0.04 2.56 2.10 3kvhA1 MET 52 HE3 -0.57 -0.02 -0.28 -0.04 2.10 1.19 3kvhA1 GLN 53 H 0.01 0.58 0.40 -0.55 8.47 8.92 3kvhA1 GLN 53 HA 0.05 0.13 0.90 -0.75 4.36 4.68 3kvhA1 GLN 53 HB2 0.06 0.01 -0.06 -0.04 2.15 2.13 3kvhA1 GLN 53 HB3 0.08 0.01 -0.29 -0.04 2.02 1.78 3kvhA1 GLN 53 HG2 0.07 0.08 -0.23 -0.04 2.40 2.27 3kvhA1 GLN 53 HG3 0.05 -0.02 -0.48 -0.04 2.39 1.89 3kvhA1 GLN 53 HE21 0.13 0.04 -0.03 -0.04 6.97 7.07 3kvhA1 GLN 53 HE22 0.11 -0.02 -0.19 -0.04 7.69 7.55 3kvhA1 MET 54 H 0.02 0.72 0.26 -0.55 8.47 8.92 3kvhA1 MET 54 HA -0.08 0.12 0.67 -0.75 4.52 4.47 3kvhA1 MET 54 HB2 -0.03 0.01 -0.02 -0.04 2.15 2.07 3kvhA1 MET 54 HB3 -0.01 -0.06 0.02 -0.04 2.03 1.94 3kvhA1 MET 54 HG2 -0.04 0.02 -0.11 -0.04 2.63 2.46 3kvhA1 MET 54 HG3 -0.04 0.09 -0.28 -0.04 2.56 2.28 3kvhA1 MET 54 HE3 -0.10 -0.01 -0.10 -0.04 2.10 1.85 3kvhA1 ARG 55 H -0.10 0.66 0.26 -0.55 8.46 8.73 3kvhA1 ARG 55 HA 0.01 0.21 0.75 -0.75 4.34 4.56 3kvhA1 ARG 55 HB2 -0.25 -0.15 0.10 -0.04 1.90 1.56 3kvhA1 ARG 55 HB3 -0.26 -0.02 0.17 -0.04 1.80 1.65 3kvhA1 ARG 55 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.64 3kvhA1 ARG 55 HG3 -0.05 0.06 -0.04 -0.04 1.67 1.59 3kvhA1 ARG 55 HD2 -0.06 -0.06 -0.16 -0.04 3.22 2.90 3kvhA1 ARG 55 HD3 -0.12 0.09 -0.34 -0.04 3.22 2.80 3kvhA1 PHE 56 H 0.19 0.49 0.26 -0.55 8.34 8.73 3kvhA1 PHE 56 HA -0.01 0.12 0.33 -0.75 4.62 4.30 3kvhA1 PHE 56 HB2 0.01 0.03 0.08 -0.04 3.15 3.22 3kvhA1 PHE 56 HB3 0.01 0.11 0.24 -0.04 3.06 3.38 3kvhA1 PHE 56 HD2 0.03 0.12 -0.01 -0.04 7.28 7.38 3kvhA1 PHE 56 HE2 0.06 0.00 0.01 -0.04 7.38 7.42 3kvhA1 PHE 56 HZ 0.09 -0.02 0.01 -0.04 7.32 7.36 3kvhA1 ASP 57 H -0.86 -0.00 -0.38 -0.55 8.40 6.61 3kvhA1 ASP 57 HA -0.12 0.23 0.65 -0.75 4.63 4.64 3kvhA1 ASP 57 HB2 -0.18 0.04 0.14 -0.04 2.71 2.66 3kvhA1 ASP 57 HB3 -0.55 0.01 0.02 -0.04 2.70 2.14 3kvhA1 GLY 58 H -0.15 0.55 -0.38 -0.55 8.43 7.90 3kvhA1 GLY 58 HA2 -0.09 0.05 0.23 -0.51 4.01 3.69 3kvhA1 GLY 58 HA3 -0.09 0.10 0.40 -0.51 4.01 3.91 3kvhA1 LEU 59 H -0.18 -0.03 -0.25 -0.55 8.37 7.35 3kvhA1 LEU 59 HA -0.20 0.31 0.89 -0.75 4.35 4.60 3kvhA1 LEU 59 HB2 -0.15 -0.12 -0.13 -0.04 1.64 1.19 3kvhA1 LEU 59 HB3 -0.14 -0.04 -0.28 -0.04 1.64 1.15 3kvhA1 LEU 59 HG -0.13 0.10 -0.39 -0.04 1.64 1.18 3kvhA1 LEU 59 HD13 -0.08 -0.01 -0.17 -0.04 0.93 0.63 3kvhA1 LEU 59 HD23 -0.10 0.04 -0.27 -0.04 0.89 0.51 3kvhA1 LEU 60 H -0.40 0.72 0.40 -0.55 8.37 8.54 3kvhA1 LEU 60 HA -0.18 0.31 0.85 -0.75 4.35 4.57 3kvhA1 LEU 60 HB2 -1.07 -0.02 0.06 -0.04 1.64 0.57 3kvhA1 LEU 60 HB3 -0.29 -0.02 0.01 -0.04 1.64 1.29 3kvhA1 LEU 60 HG -0.49 0.05 0.04 -0.04 1.64 1.20 3kvhA1 LEU 60 HD13 -0.73 -0.00 -0.07 -0.04 0.93 0.10 3kvhA1 LEU 60 HD23 -0.13 -0.01 -0.19 -0.04 0.89 0.51 3kvhA1 GLY 61 H -0.08 0.64 0.42 -0.55 8.43 8.86 3kvhA1 GLY 61 HA2 -0.12 0.00 0.44 -0.51 4.01 3.82 3kvhA1 GLY 61 HA3 -0.08 0.05 0.37 -0.51 4.01 3.84 3kvhA1 PHE 62 H -0.05 0.06 0.10 -0.55 8.34 7.90 3kvhA1 PHE 62 HA 0.09 0.19 0.89 -0.75 4.62 5.04 3kvhA1 PHE 62 HB2 0.01 -0.12 0.01 -0.04 3.15 3.00 3kvhA1 PHE 62 HB3 0.14 0.27 0.01 -0.04 3.06 3.44 3kvhA1 PHE 62 HD2 0.04 0.10 0.09 -0.04 7.28 7.46 3kvhA1 PHE 62 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.30 3kvhA1 PHE 62 HZ 0.05 -0.04 -0.08 -0.04 7.32 7.21 3kvhA1 PRO 63 HA 0.18 0.08 0.57 -0.51 4.44 4.76 3kvhA1 PRO 63 HB2 0.14 -0.09 0.08 -0.04 2.28 2.37 3kvhA1 PRO 63 HB3 0.12 0.15 0.13 -0.04 2.02 2.38 3kvhA1 PRO 63 HG2 0.16 -0.01 0.09 -0.04 2.03 2.23 3kvhA1 PRO 63 HG3 0.14 0.02 0.01 -0.04 2.03 2.17 3kvhA1 PRO 63 HD2 0.38 0.32 0.38 -0.04 3.68 4.71 3kvhA1 PRO 63 HD3 0.24 0.09 0.17 -0.04 3.65 4.11 3kvhA1 GLY 64 H 0.15 0.31 0.32 -0.55 8.43 8.66 3kvhA1 GLY 64 HA2 -0.01 -0.03 0.12 -0.51 4.01 3.57 3kvhA1 GLY 64 HA3 -0.08 0.17 0.98 -0.51 4.01 4.57 3kvhA1 GLY 65 H -0.39 0.56 0.34 -0.55 8.43 8.39 3kvhA1 GLY 65 HA2 -0.12 -0.01 0.36 -0.51 4.01 3.74 3kvhA1 GLY 65 HA3 0.02 0.14 0.53 -0.51 4.01 4.18 3kvhA1 PHE 66 H 0.19 0.14 0.17 -0.55 8.34 8.30 3kvhA1 PHE 66 HA 0.12 0.10 0.70 -0.75 4.62 4.79 3kvhA1 PHE 66 HB2 0.11 -0.01 0.13 -0.04 3.15 3.34 3kvhA1 PHE 66 HB3 0.13 0.06 -0.00 -0.04 3.06 3.21 3kvhA1 PHE 66 HD2 0.14 0.05 -0.10 -0.04 7.28 7.32 3kvhA1 PHE 66 HE2 0.12 0.01 -0.11 -0.04 7.38 7.36 3kvhA1 PHE 66 HZ 0.10 0.01 -0.07 -0.04 7.32 7.32 3kvhA1 VAL 67 H 0.32 0.69 0.39 -0.55 8.24 9.09 3kvhA1 VAL 67 HA 0.23 0.14 0.81 -0.75 4.13 4.56 3kvhA1 VAL 67 HB 0.21 0.00 0.04 -0.04 2.12 2.33 3kvhA1 VAL 67 HG13 0.22 -0.02 -0.34 -0.04 0.97 0.80 3kvhA1 VAL 67 HG23 0.08 0.03 -0.22 -0.04 0.95 0.80 3kvhA1 ASP 68 H 0.34 0.20 0.09 -0.55 8.40 8.49 3kvhA1 ASP 68 HA 0.17 0.14 0.73 -0.75 4.63 4.91 3kvhA1 ASP 68 HB2 0.27 0.08 0.09 -0.04 2.71 3.11 3kvhA1 ASP 68 HB3 0.44 -0.02 0.21 -0.04 2.70 3.28 3kvhA1 ARG 69 H 0.09 0.29 0.20 -0.55 8.46 8.49 3kvhA1 ARG 69 HA 0.06 0.27 0.37 -0.75 4.34 4.28 3kvhA1 ARG 69 HB2 0.01 0.04 0.08 -0.04 1.90 2.00 3kvhA1 ARG 69 HB3 -0.04 0.03 0.10 -0.04 1.80 1.84 3kvhA1 ARG 69 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 3kvhA1 ARG 69 HG3 0.06 0.08 0.07 -0.04 1.67 1.84 3kvhA1 ARG 69 HD2 -0.86 -0.06 -0.03 -0.04 3.22 2.23 3kvhA1 ARG 69 HD3 -0.20 0.12 0.00 -0.04 3.22 3.10 3kvhA1 ARG 70 H -0.14 0.03 -0.32 -0.55 8.46 7.47 3kvhA1 ARG 70 HA -0.24 0.13 0.58 -0.75 4.34 4.06 3kvhA1 ARG 70 HB2 -0.67 -0.05 -0.02 -0.04 1.90 1.13 3kvhA1 ARG 70 HB3 -0.65 0.03 0.02 -0.04 1.80 1.16 3kvhA1 ARG 70 HG2 -0.19 0.04 0.03 -0.04 1.67 1.51 3kvhA1 ARG 70 HG3 -0.15 -0.05 0.01 -0.04 1.67 1.44 3kvhA1 ARG 70 HD2 -0.24 0.01 0.00 -0.04 3.22 2.95 3kvhA1 ARG 70 HD3 -0.12 0.02 0.01 -0.04 3.22 3.09 3kvhA1 PHE 71 H -0.23 0.32 -0.22 -0.55 8.34 7.66 3kvhA1 PHE 71 HA -0.52 0.21 0.92 -0.75 4.62 4.48 3kvhA1 PHE 71 HB2 -0.90 0.05 0.10 -0.04 3.15 2.36 3kvhA1 PHE 71 HB3 -1.76 -0.02 -0.00 -0.04 3.06 1.24 3kvhA1 PHE 71 HD2 -0.24 0.01 0.00 -0.04 7.28 7.01 3kvhA1 PHE 71 HE2 -0.08 -0.00 -0.03 -0.04 7.38 7.23 3kvhA1 PHE 71 HZ -0.06 0.00 -0.04 -0.04 7.32 7.19 3kvhA1 TRP 72 H 0.05 0.33 0.13 -0.55 7.97 7.93 3kvhA1 TRP 72 HA 0.05 0.16 0.87 -0.75 4.62 4.96 3kvhA1 TRP 72 HB2 0.07 -0.01 -0.09 -0.04 3.23 3.15 3kvhA1 TRP 72 HB3 0.03 -0.12 -0.14 -0.04 3.23 2.97 3kvhA1 TRP 72 HD1 0.13 -0.07 -0.00 -0.04 7.22 7.24 3kvhA1 TRP 72 HE1 -0.03 0.02 -0.04 -0.04 10.20 10.11 3kvhA1 TRP 72 HE3 0.04 -0.09 -0.03 -0.04 7.59 7.47 3kvhA1 TRP 72 HZ2 -0.08 0.00 -0.04 -0.04 7.44 7.28 3kvhA1 TRP 72 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.07 3kvhA1 TRP 72 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.10 3kvhA1 SER 73 H 0.26 0.12 0.12 -0.55 8.46 8.41 3kvhA1 SER 73 HA 0.05 0.22 0.62 -0.75 4.49 4.63 3kvhA1 SER 73 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 3kvhA1 SER 73 HB3 0.07 0.16 0.14 -0.04 3.93 4.26 3kvhA1 LEU 74 H -0.02 0.20 0.09 -0.55 8.37 8.10 3kvhA1 LEU 74 HA 0.03 0.15 0.29 -0.75 4.35 4.06 3kvhA1 LEU 74 HB2 -0.04 -0.06 0.06 -0.04 1.64 1.56 3kvhA1 LEU 74 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.57 3kvhA1 LEU 74 HG -0.15 0.01 0.04 -0.04 1.64 1.51 3kvhA1 LEU 74 HD13 -0.51 0.01 -0.05 -0.04 0.93 0.34 3kvhA1 LEU 74 HD23 -0.11 0.03 -0.08 -0.04 0.89 0.69 3kvhA1 GLU 75 H -0.01 0.05 -0.23 -0.55 8.60 7.86 3kvhA1 GLU 75 HA -0.24 0.13 0.27 -0.75 4.29 3.69 3kvhA1 GLU 75 HB2 -0.02 -0.05 0.02 -0.04 2.09 2.01 3kvhA1 GLU 75 HB3 -0.07 0.20 -0.08 -0.04 1.99 2.00 3kvhA1 GLU 75 HG2 0.04 -0.12 -0.09 -0.04 2.34 2.13 3kvhA1 GLU 75 HG3 0.03 0.08 -0.28 -0.04 2.34 2.14 3kvhA1 ASP 76 H -0.00 -0.01 -0.21 -0.55 8.40 7.63 3kvhA1 ASP 76 HA -0.16 0.13 0.42 -0.75 4.63 4.26 3kvhA1 ASP 76 HB2 0.18 -0.11 0.09 -0.04 2.71 2.83 3kvhA1 ASP 76 HB3 -0.13 0.10 -0.01 -0.04 2.70 2.61 3kvhA1 GLY 77 H 0.01 0.49 -0.41 -0.55 8.43 7.98 3kvhA1 GLY 77 HA2 -0.32 0.05 0.33 -0.51 4.01 3.56 3kvhA1 GLY 77 HA3 0.05 0.07 0.15 -0.51 4.01 3.77 3kvhA1 LEU 78 H -0.11 0.54 -0.16 -0.55 8.37 8.09 3kvhA1 LEU 78 HA -0.11 0.04 0.29 -0.75 4.35 3.82 3kvhA1 LEU 78 HB2 -0.28 0.02 0.02 -0.04 1.64 1.36 3kvhA1 LEU 78 HB3 -0.29 0.13 0.10 -0.04 1.64 1.54 3kvhA1 LEU 78 HG -0.21 -0.00 -0.41 -0.04 1.64 0.97 3kvhA1 LEU 78 HD13 -0.10 -0.02 -0.33 -0.04 0.93 0.44 3kvhA1 LEU 78 HD23 -0.90 -0.01 -0.21 -0.04 0.89 -0.27 3kvhA1 ASN 79 H -0.19 0.45 -0.30 -0.55 8.53 7.95 3kvhA1 ASN 79 HA -0.12 -0.03 0.25 -0.75 4.76 4.11 3kvhA1 ASN 79 HB2 -0.19 0.12 0.06 -0.04 2.88 2.84 3kvhA1 ASN 79 HB3 -0.13 0.00 0.08 -0.04 2.79 2.69 3kvhA1 ASN 79 HD21 -0.11 0.37 0.06 -0.04 7.03 7.31 3kvhA1 ASN 79 HD22 -0.13 -0.01 -0.01 -0.04 7.74 7.55 3kvhA1 ARG 80 H -0.24 0.40 -0.51 -0.55 8.46 7.56 3kvhA1 ARG 80 HA -0.16 0.10 0.80 -0.75 4.34 4.33 3kvhA1 ARG 80 HB2 -0.39 0.10 0.10 -0.04 1.90 1.68 3kvhA1 ARG 80 HB3 -0.23 -0.07 0.11 -0.04 1.80 1.58 3kvhA1 ARG 80 HG2 -0.36 -0.04 0.00 -0.04 1.67 1.23 3kvhA1 ARG 80 HG3 -0.46 0.02 -0.07 -0.04 1.67 1.12 3kvhA1 ARG 80 HD2 -1.70 0.03 -0.10 -0.04 3.22 1.41 3kvhA1 ARG 80 HD3 -1.02 -0.05 -0.03 -0.04 3.22 2.08 3kvhA1 VAL 81 H -0.09 0.50 -0.14 -0.55 8.24 7.96 3kvhA1 VAL 81 HA -0.00 0.18 0.89 -0.75 4.13 4.44 3kvhA1 VAL 81 HB 0.02 -0.06 -0.06 -0.04 2.12 1.98 3kvhA1 VAL 81 HG13 0.04 0.07 -0.17 -0.04 0.97 0.87 3kvhA1 VAL 81 HG23 -0.05 0.04 -0.14 -0.04 0.95 0.77 3kvhA1 LEU 82 H -0.03 0.21 -0.20 -0.55 8.37 7.80 3kvhA1 LEU 82 HA 0.03 0.07 0.33 -0.75 4.35 4.03 3kvhA1 LEU 82 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.59 3kvhA1 LEU 82 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 3kvhA1 LEU 82 HG -0.05 0.20 -0.06 -0.04 1.64 1.69 3kvhA1 LEU 82 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3kvhA1 LEU 82 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.63 3kvhA1 GLY 83 H 0.01 0.14 -0.23 -0.55 8.43 7.81 3kvhA1 GLY 83 HA2 0.04 -0.00 0.24 -0.51 4.01 3.77 3kvhA1 GLY 83 HA3 0.06 0.17 0.37 -0.51 4.01 4.10 3kvhA1 LEU 84 H 0.03 0.05 -0.31 -0.55 8.37 7.59 3kvhA1 LEU 84 HA 0.05 0.21 0.45 -0.75 4.35 4.30 3kvhA1 LEU 84 HB2 0.02 -0.06 -0.07 -0.04 1.64 1.49 3kvhA1 LEU 84 HB3 0.03 0.06 0.05 -0.04 1.64 1.74 3kvhA1 LEU 84 HG 0.06 0.08 -0.24 -0.04 1.64 1.50 3kvhA1 LEU 84 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.87 3kvhA1 LEU 84 HD23 0.07 0.02 -0.10 -0.04 0.89 0.84 3kvhA1 GLY 85 H 0.02 -0.00 -0.33 -0.55 8.43 7.58 3kvhA1 GLY 85 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 3kvhA1 GLY 85 HA3 0.03 0.18 0.31 -0.51 4.01 4.02 3kvhA1 LEU 86 H -0.00 -0.06 -0.38 -0.55 8.37 7.38 3kvhA1 LEU 86 HA -0.01 0.20 0.09 -0.75 4.35 3.88 3kvhA1 LEU 86 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 3kvhA1 LEU 86 HB3 -0.01 0.06 0.03 -0.04 1.64 1.67 3kvhA1 LEU 86 HG 0.01 -0.01 -0.27 -0.04 1.64 1.33 3kvhA1 LEU 86 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 3kvhA1 LEU 86 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 3kvhA1 ARG 90 HA -0.06 -0.06 0.26 -0.75 4.34 3.74 3kvhA1 ARG 90 HB2 -0.03 -0.03 0.08 -0.04 1.90 1.89 3kvhA1 ARG 90 HB3 -0.03 -0.02 -0.05 -0.04 1.80 1.66 3kvhA1 ARG 90 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 3kvhA1 ARG 90 HG3 -0.04 0.00 -0.02 -0.04 1.67 1.58 3kvhA1 ARG 90 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 3kvhA1 ARG 90 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.12 3kvhA1 LEU 91 H -0.07 0.07 0.05 -0.55 8.37 7.87 3kvhA1 LEU 91 HA -0.01 0.08 0.57 -0.75 4.35 4.23 3kvhA1 LEU 91 HB2 -0.16 -0.02 -0.02 -0.04 1.64 1.39 3kvhA1 LEU 91 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.48 3kvhA1 LEU 91 HG -0.05 0.02 -0.07 -0.04 1.64 1.51 3kvhA1 LEU 91 HD13 -0.05 -0.00 -0.18 -0.04 0.93 0.66 3kvhA1 LEU 91 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 3kvhA1 THR 92 H 0.05 0.14 0.17 -0.55 8.28 8.09 3kvhA1 THR 92 HA 0.00 0.21 0.79 -0.75 4.39 4.64 3kvhA1 THR 92 HB 0.03 -0.09 0.16 -0.04 4.32 4.38 3kvhA1 THR 92 HG23 -0.00 0.10 -0.24 -0.04 1.22 1.03 3kvhA1 GLU 93 H 0.06 0.21 0.14 -0.55 8.60 8.46 3kvhA1 GLU 93 HA 0.20 0.07 0.46 -0.75 4.29 4.27 3kvhA1 GLU 93 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 3kvhA1 GLU 93 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 3kvhA1 GLU 93 HG2 -0.03 0.05 0.04 -0.04 2.34 2.35 3kvhA1 GLU 93 HG3 0.03 -0.04 0.04 -0.04 2.34 2.32 3kvhA1 ALA 94 H 0.07 0.03 -0.29 -0.55 8.40 7.67 3kvhA1 ALA 94 HA 0.07 0.13 0.49 -0.75 4.34 4.27 3kvhA1 ALA 94 HB3 0.04 0.01 0.06 -0.04 1.41 1.49 3kvhA1 ASP 95 H 0.16 0.24 -0.32 -0.55 8.40 7.93 3kvhA1 ASP 95 HA 0.10 0.25 0.73 -0.75 4.63 4.95 3kvhA1 ASP 95 HB2 0.24 0.01 0.09 -0.04 2.71 3.01 3kvhA1 ASP 95 HB3 0.15 0.07 0.12 -0.04 2.70 3.00 3kvhA1 TYR 96 H 0.24 0.25 -0.33 -0.55 8.29 7.90 3kvhA1 TYR 96 HA -0.50 -0.01 0.48 -0.75 4.56 3.78 3kvhA1 TYR 96 HB2 -0.17 -0.12 0.08 -0.04 3.06 2.80 3kvhA1 TYR 96 HB3 -0.06 0.21 0.16 -0.04 2.98 3.25 3kvhA1 TYR 96 HD2 -0.50 0.04 -0.14 -0.04 7.15 6.50 3kvhA1 TYR 96 HE2 -0.05 0.01 -0.13 -0.04 6.85 6.63 3kvhA1 LEU 97 H -0.71 0.63 0.49 -0.55 8.37 8.24 3kvhA1 LEU 97 HA -0.20 0.24 1.00 -0.75 4.35 4.64 3kvhA1 LEU 97 HB2 -0.17 0.01 0.09 -0.04 1.64 1.53 3kvhA1 LEU 97 HB3 0.04 -0.04 -0.05 -0.04 1.64 1.54 3kvhA1 LEU 97 HG -0.08 0.02 -0.14 -0.04 1.64 1.40 3kvhA1 LEU 97 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 3kvhA1 LEU 97 HD23 -0.06 0.04 -0.10 -0.04 0.89 0.74 3kvhA1 SER 98 H -0.60 0.33 0.37 -0.55 8.46 8.01 3kvhA1 SER 98 HA -0.48 0.06 0.41 -0.75 4.49 3.72 3kvhA1 SER 98 HB2 -0.09 0.13 -0.25 -0.04 3.95 3.70 3kvhA1 SER 98 HB3 -0.46 0.00 -0.06 -0.04 3.93 3.37 3kvhA1 SER 99 H -0.24 0.33 0.27 -0.55 8.46 8.28 3kvhA1 SER 99 HA -0.07 0.32 1.00 -0.75 4.49 4.99 3kvhA1 SER 99 HB2 0.03 0.21 0.02 -0.04 3.95 4.17 3kvhA1 SER 99 HB3 -0.07 0.02 -0.11 -0.04 3.93 3.73 3kvhA1 HIS 100 H -0.05 0.60 0.28 -0.55 8.41 8.70 3kvhA1 HIS 100 HA -0.09 0.28 1.08 -0.75 4.63 5.14 3kvhA1 HIS 100 HB2 -0.09 -0.11 0.00 -0.04 3.26 3.02 3kvhA1 HIS 100 HB3 -0.08 0.16 -0.13 -0.04 3.20 3.10 3kvhA1 HIS 100 HD2 -0.16 0.29 -0.28 -0.04 6.97 6.78 3kvhA1 HIS 100 HE1 -1.03 -0.04 -0.15 -0.04 7.75 6.49 3kvhA1 LEU 101 H 0.02 0.51 0.17 -0.55 8.37 8.52 3kvhA1 LEU 101 HA 0.10 0.12 0.78 -0.75 4.35 4.59 3kvhA1 LEU 101 HB2 0.08 -0.04 0.14 -0.04 1.64 1.77 3kvhA1 LEU 101 HB3 0.21 0.06 0.04 -0.04 1.64 1.91 3kvhA1 LEU 101 HG -0.06 -0.01 -0.11 -0.04 1.64 1.42 3kvhA1 LEU 101 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3kvhA1 LEU 101 HD23 -0.30 -0.01 -0.12 -0.04 0.89 0.41 3kvhA1 THR 102 H 0.15 0.60 0.21 -0.55 8.28 8.70 3kvhA1 THR 102 HA 0.05 0.08 0.26 -0.75 4.39 4.02 3kvhA1 THR 102 HB 0.06 -0.07 0.04 -0.04 4.32 4.30 3kvhA1 THR 102 HG23 0.08 0.03 -0.13 -0.04 1.22 1.16 3kvhA1 ARG 107 HA -0.65 -0.04 0.21 -0.75 4.34 3.10 3kvhA1 ARG 107 HB2 -0.45 -0.02 0.13 -0.04 1.90 1.52 3kvhA1 ARG 107 HB3 -0.37 0.03 0.23 -0.04 1.80 1.65 3kvhA1 ARG 107 HG2 -1.24 -0.01 0.02 -0.04 1.67 0.40 3kvhA1 ARG 107 HG3 -2.24 -0.05 -0.02 -0.04 1.67 -0.69 3kvhA1 ARG 107 HD2 -0.45 0.11 0.05 -0.04 3.22 2.88 3kvhA1 ARG 107 HD3 -0.81 -0.11 -0.16 -0.04 3.22 2.11 3kvhA1 VAL 108 H 0.13 0.17 -0.24 -0.55 8.24 7.75 3kvhA1 VAL 108 HA 0.23 0.30 1.00 -0.75 4.13 4.90 3kvhA1 VAL 108 HB 0.16 -0.10 0.05 -0.04 2.12 2.19 3kvhA1 VAL 108 HG13 0.27 -0.03 -0.28 -0.04 0.97 0.89 3kvhA1 VAL 108 HG23 0.20 0.02 -0.19 -0.04 0.95 0.94 3kvhA1 VAL 109 H 0.08 0.71 0.31 -0.55 8.24 8.79 3kvhA1 VAL 109 HA -0.00 0.21 0.92 -0.75 4.13 4.51 3kvhA1 VAL 109 HB -0.28 -0.01 0.11 -0.04 2.12 1.91 3kvhA1 VAL 109 HG13 -0.34 -0.02 -0.28 -0.04 0.97 0.29 3kvhA1 VAL 109 HG23 -0.18 0.02 -0.12 -0.04 0.95 0.62 3kvhA1 ALA 110 H -0.05 0.82 0.24 -0.55 8.40 8.87 3kvhA1 ALA 110 HA 0.03 0.11 0.87 -0.75 4.34 4.59 3kvhA1 ALA 110 HB3 0.07 -0.00 -0.01 -0.04 1.41 1.43 3kvhA1 HIS 111 H 0.15 0.82 0.38 -0.55 8.41 9.22 3kvhA1 HIS 111 HA 0.09 0.15 1.02 -0.75 4.63 5.14 3kvhA1 HIS 111 HB2 0.31 -0.02 0.23 -0.04 3.26 3.75 3kvhA1 HIS 111 HB3 0.25 -0.03 0.00 -0.04 3.20 3.38 3kvhA1 HIS 111 HD2 0.27 0.03 -0.10 -0.04 6.97 7.12 3kvhA1 HIS 111 HE1 0.15 -0.00 -0.12 -0.04 7.75 7.73 3kvhA1 LEU 112 H -0.07 0.72 0.43 -0.55 8.37 8.91 3kvhA1 LEU 112 HA 0.13 0.27 1.06 -0.75 4.35 5.05 3kvhA1 LEU 112 HB2 0.03 -0.01 -0.08 -0.04 1.64 1.54 3kvhA1 LEU 112 HB3 -0.08 -0.12 0.18 -0.04 1.64 1.57 3kvhA1 LEU 112 HG -0.09 0.03 -0.32 -0.04 1.64 1.22 3kvhA1 LEU 112 HD13 -0.23 0.02 -0.09 -0.04 0.93 0.59 3kvhA1 LEU 112 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 3kvhA1 TYR 113 H 0.22 0.74 0.44 -0.55 8.29 9.15 3kvhA1 TYR 113 HA -0.00 0.19 0.91 -0.75 4.56 4.90 3kvhA1 TYR 113 HB2 0.03 0.02 -0.02 -0.04 3.06 3.05 3kvhA1 TYR 113 HB3 0.04 0.02 -0.10 -0.04 2.98 2.90 3kvhA1 TYR 113 HD2 0.10 0.12 -0.24 -0.04 7.15 7.08 3kvhA1 TYR 113 HE2 0.12 -0.04 -0.23 -0.04 6.85 6.67 3kvhA1 ALA 114 H 0.11 0.81 0.34 -0.55 8.40 9.11 3kvhA1 ALA 114 HA 0.07 0.13 0.84 -0.75 4.34 4.62 3kvhA1 ALA 114 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 3kvhA1 ARG 115 H 0.12 0.60 0.28 -0.55 8.46 8.90 3kvhA1 ARG 115 HA 0.01 0.12 0.80 -0.75 4.34 4.52 3kvhA1 ARG 115 HB2 0.03 0.02 -0.13 -0.04 1.90 1.77 3kvhA1 ARG 115 HB3 0.01 -0.07 -0.02 -0.04 1.80 1.68 3kvhA1 ARG 115 HG2 -0.02 -0.04 -0.13 -0.04 1.67 1.44 3kvhA1 ARG 115 HG3 -0.07 0.05 -0.45 -0.04 1.67 1.16 3kvhA1 ARG 115 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 3kvhA1 ARG 115 HD3 -0.02 -0.00 0.09 -0.04 3.22 3.25 3kvhA1 GLN 116 H -0.17 0.17 0.15 -0.55 8.47 8.07 3kvhA1 GLN 116 HA -1.03 0.25 0.91 -0.75 4.36 3.74 3kvhA1 GLN 116 HB2 -0.45 0.01 0.09 -0.04 2.15 1.76 3kvhA1 GLN 116 HB3 -0.18 -0.03 0.14 -0.04 2.02 1.91 3kvhA1 GLN 116 HG2 -0.18 0.06 -0.07 -0.04 2.40 2.18 3kvhA1 GLN 116 HG3 -0.49 0.00 0.02 -0.04 2.39 1.88 3kvhA1 GLN 116 HE21 0.16 0.03 0.02 -0.04 6.97 7.14 3kvhA1 GLN 116 HE22 0.11 -0.17 0.07 -0.04 7.69 7.65 3kvhA1 LEU 117 H -0.25 0.79 0.46 -0.55 8.37 8.81 3kvhA1 LEU 117 HA -0.07 0.13 0.82 -0.75 4.35 4.48 3kvhA1 LEU 117 HB2 -0.05 0.03 -0.06 -0.04 1.64 1.52 3kvhA1 LEU 117 HB3 -0.03 -0.13 0.07 -0.04 1.64 1.50 3kvhA1 LEU 117 HG -0.08 0.06 -0.26 -0.04 1.64 1.33 3kvhA1 LEU 117 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.72 3kvhA1 LEU 117 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.73 3kvhA1 THR 118 H -0.03 0.11 0.17 -0.55 8.28 7.99 3kvhA1 THR 118 HA -0.01 0.21 0.79 -0.75 4.39 4.62 3kvhA1 THR 118 HB -0.00 -0.01 0.20 -0.04 4.32 4.47 3kvhA1 THR 118 HG23 -0.01 0.06 0.09 -0.04 1.22 1.31 3kvhA1 LEU 119 H -0.00 0.26 0.20 -0.55 8.37 8.28 3kvhA1 LEU 119 HA 0.02 0.12 0.40 -0.75 4.35 4.14 3kvhA1 LEU 119 HB2 -0.00 0.28 0.20 -0.04 1.64 2.08 3kvhA1 LEU 119 HB3 -0.00 -0.03 0.10 -0.04 1.64 1.67 3kvhA1 LEU 119 HG -0.01 -0.04 -0.06 -0.04 1.64 1.49 3kvhA1 LEU 119 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 3kvhA1 LEU 119 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 3kvhA1 GLU 120 H 0.01 0.08 -0.16 -0.55 8.60 7.99 3kvhA1 GLU 120 HA 0.07 0.12 0.41 -0.75 4.29 4.14 3kvhA1 GLU 120 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 3kvhA1 GLU 120 HB3 0.03 0.08 -0.00 -0.04 1.99 2.06 3kvhA1 GLU 120 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 3kvhA1 GLU 120 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 3kvhA1 GLN 121 H 0.01 0.03 -0.26 -0.55 8.47 7.71 3kvhA1 GLN 121 HA 0.01 0.10 0.50 -0.75 4.36 4.21 3kvhA1 GLN 121 HB2 -0.01 -0.01 0.16 -0.04 2.15 2.26 3kvhA1 GLN 121 HB3 -0.00 0.07 -0.02 -0.04 2.02 2.03 3kvhA1 GLN 121 HG2 -0.01 0.08 0.04 -0.04 2.40 2.47 3kvhA1 GLN 121 HG3 -0.00 -0.06 0.03 -0.04 2.39 2.32 3kvhA1 GLN 121 HE21 -0.01 0.06 0.03 -0.04 6.97 7.01 3kvhA1 GLN 121 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 3kvhA1 LEU 122 H 0.03 0.49 -0.24 -0.55 8.37 8.10 3kvhA1 LEU 122 HA 0.04 0.04 0.39 -0.75 4.35 4.07 3kvhA1 LEU 122 HB2 0.03 0.06 -0.06 -0.04 1.64 1.63 3kvhA1 LEU 122 HB3 0.06 0.09 0.02 -0.04 1.64 1.76 3kvhA1 LEU 122 HG 0.07 -0.04 -0.14 -0.04 1.64 1.49 3kvhA1 LEU 122 HD13 0.06 0.01 -0.25 -0.04 0.93 0.72 3kvhA1 LEU 122 HD23 0.07 -0.00 -0.18 -0.04 0.89 0.74 3kvhA1 HIS 123 H 0.14 0.56 -0.15 -0.55 8.41 8.41 3kvhA1 HIS 123 HA 0.02 0.03 0.50 -0.75 4.63 4.42 3kvhA1 HIS 123 HB2 0.01 0.04 0.11 -0.04 3.26 3.38 3kvhA1 HIS 123 HB3 0.01 0.09 0.10 -0.04 3.20 3.35 3kvhA1 HIS 123 HD2 0.01 -0.03 0.05 -0.04 6.97 6.96 3kvhA1 HIS 123 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 3kvhA1 ALA 124 H 0.04 0.45 -0.20 -0.55 8.40 8.14 3kvhA1 ALA 124 HA -0.10 0.00 0.43 -0.75 4.34 3.92 3kvhA1 ALA 124 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 3kvhA1 VAL 125 H 0.02 0.41 -0.34 -0.55 8.24 7.78 3kvhA1 VAL 125 HA 0.01 0.04 0.44 -0.75 4.13 3.87 3kvhA1 VAL 125 HB 0.04 0.17 0.14 -0.04 2.12 2.43 3kvhA1 VAL 125 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.83 3kvhA1 VAL 125 HG23 0.02 0.04 -0.00 -0.04 0.95 0.96 3kvhA1 GLU 126 H 0.05 0.42 -0.12 -0.55 8.60 8.40 3kvhA1 GLU 126 HA 0.04 -0.01 0.45 -0.75 4.29 4.02 3kvhA1 GLU 126 HB2 0.13 0.16 0.17 -0.04 2.09 2.51 3kvhA1 GLU 126 HB3 0.08 -0.04 0.00 -0.04 1.99 2.00 3kvhA1 GLU 126 HG2 0.08 -0.04 -0.02 -0.04 2.34 2.31 3kvhA1 GLU 126 HG3 0.09 0.12 0.04 -0.04 2.34 2.55 3kvhA1 ILE 127 H -0.07 0.50 -0.18 -0.55 8.25 7.94 3kvhA1 ILE 127 HA -0.04 0.02 0.48 -0.75 4.18 3.89 3kvhA1 ILE 127 HB -0.09 0.10 0.16 -0.04 1.89 2.01 3kvhA1 ILE 127 HG12 -0.15 -0.03 0.00 -0.04 1.49 1.28 3kvhA1 ILE 127 HG13 -0.36 0.05 0.01 -0.04 1.21 0.87 3kvhA1 ILE 127 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 3kvhA1 ILE 127 HD13 -0.37 -0.02 -0.08 -0.04 0.88 0.37 3kvhA1 SER 128 H -0.00 0.62 -0.03 -0.55 8.46 8.50 3kvhA1 SER 128 HA 0.06 -0.02 0.36 -0.75 4.49 4.14 3kvhA1 SER 128 HB2 0.00 -0.03 0.10 -0.04 3.95 3.99 3kvhA1 SER 128 HB3 0.01 0.09 0.15 -0.04 3.93 4.14 3kvhA1 ALA 129 H 0.01 0.46 -0.34 -0.55 8.40 7.98 3kvhA1 ALA 129 HA 0.03 -0.00 0.31 -0.75 4.34 3.92 3kvhA1 ALA 129 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 3kvhA1 VAL 130 H -0.10 0.43 -0.13 -0.55 8.24 7.89 3kvhA1 VAL 130 HA -0.64 0.00 0.38 -0.75 4.13 3.12 3kvhA1 VAL 130 HB -0.22 0.00 0.16 -0.04 2.12 2.03 3kvhA1 VAL 130 HG13 -0.45 0.10 -0.01 -0.04 0.97 0.56 3kvhA1 VAL 130 HG23 -0.41 -0.03 0.06 -0.04 0.95 0.53 3kvhA1 HIS 131 H -0.04 0.34 -0.43 -0.55 8.41 7.74 3kvhA1 HIS 131 HA -0.05 0.15 0.72 -0.75 4.63 4.70 3kvhA1 HIS 131 HB2 -0.03 0.11 0.07 -0.04 3.26 3.37 3kvhA1 HIS 131 HB3 -0.02 -0.06 0.14 -0.04 3.20 3.22 3kvhA1 HIS 131 HD2 -0.05 0.19 -0.05 -0.04 6.97 7.01 3kvhA1 HIS 131 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 3kvhA1 SER 132 H 0.02 0.36 -0.38 -0.55 8.46 7.92 3kvhA1 SER 132 HA 0.05 0.00 0.40 -0.75 4.49 4.19 3kvhA1 SER 132 HB2 0.05 0.00 -0.20 -0.04 3.95 3.76 3kvhA1 SER 132 HB3 0.08 0.00 0.12 -0.04 3.93 4.08 3kvhA1 ARG 133 H 0.04 0.11 0.18 -0.55 8.46 8.24 3kvhA1 ARG 133 HA 0.05 0.20 0.46 -0.75 4.34 4.29 3kvhA1 ARG 133 HB2 0.03 -0.07 0.10 -0.04 1.90 1.92 3kvhA1 ARG 133 HB3 0.03 0.04 0.07 -0.04 1.80 1.90 3kvhA1 ARG 133 HG2 0.03 0.07 0.07 -0.04 1.67 1.79 3kvhA1 ARG 133 HG3 0.03 -0.03 0.11 -0.04 1.67 1.74 3kvhA1 ARG 133 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 3kvhA1 ARG 133 HD3 0.01 0.01 0.03 -0.04 3.22 3.24 3kvhA1 ASP 134 H 0.06 0.00 -0.17 -0.55 8.40 7.75 3kvhA1 ASP 134 HA 0.04 0.13 0.65 -0.75 4.63 4.69 3kvhA1 ASP 134 HB2 0.07 0.15 0.09 -0.04 2.71 2.98 3kvhA1 ASP 134 HB3 0.06 -0.10 0.13 -0.04 2.70 2.75 3kvhA1 HIS 135 H 0.15 0.24 -0.46 -0.55 8.41 7.80 3kvhA1 HIS 135 HA 0.03 0.03 0.43 -0.75 4.63 4.37 3kvhA1 HIS 135 HB2 0.01 0.08 0.11 -0.04 3.26 3.42 3kvhA1 HIS 135 HB3 0.01 0.18 0.08 -0.04 3.20 3.43 3kvhA1 HIS 135 HD2 -0.01 0.00 -0.09 -0.04 6.97 6.83 3kvhA1 HIS 135 HE1 -0.00 -0.03 -0.09 -0.04 7.75 7.59 3kvhA1 GLY 136 H -0.36 0.61 0.36 -0.55 8.43 8.49 3kvhA1 GLY 136 HA2 -0.24 -0.01 0.35 -0.51 4.01 3.60 3kvhA1 GLY 136 HA3 -0.20 0.07 0.57 -0.51 4.01 3.94 3kvhA1 LEU 137 H -0.03 0.39 -0.27 -0.55 8.37 7.91 3kvhA1 LEU 137 HA -0.01 0.18 0.77 -0.75 4.35 4.53 3kvhA1 LEU 137 HB2 0.01 -0.01 0.17 -0.04 1.64 1.77 3kvhA1 LEU 137 HB3 -0.02 -0.07 0.14 -0.04 1.64 1.65 3kvhA1 LEU 137 HG -0.01 0.10 -0.34 -0.04 1.64 1.36 3kvhA1 LEU 137 HD13 0.00 0.03 0.03 -0.04 0.93 0.95 3kvhA1 LEU 137 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 3kvhA1 GLU 138 H 0.02 0.16 0.21 -0.55 8.60 8.44 3kvhA1 GLU 138 HA 0.15 0.09 0.61 -0.75 4.29 4.38 3kvhA1 GLU 138 HB2 0.07 0.02 0.15 -0.04 2.09 2.29 3kvhA1 GLU 138 HB3 0.19 -0.02 0.15 -0.04 1.99 2.27 3kvhA1 GLU 138 HG2 -0.29 0.01 0.05 -0.04 2.34 2.07 3kvhA1 GLU 138 HG3 -0.07 -0.01 0.07 -0.04 2.34 2.29 3kvhA1 VAL 139 H 0.06 0.34 -0.07 -0.55 8.24 8.02 3kvhA1 VAL 139 HA 0.09 0.18 0.93 -0.75 4.13 4.58 3kvhA1 VAL 139 HB 0.09 0.01 -0.05 -0.04 2.12 2.13 3kvhA1 VAL 139 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.85 3kvhA1 VAL 139 HG23 0.10 0.00 -0.14 -0.04 0.95 0.88 3kvhA1 LEU 140 H 0.03 0.81 0.23 -0.55 8.37 8.90 3kvhA1 LEU 140 HA -0.10 0.10 0.80 -0.75 4.35 4.40 3kvhA1 LEU 140 HB2 -0.01 0.05 -0.12 -0.04 1.64 1.52 3kvhA1 LEU 140 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.62 3kvhA1 LEU 140 HG 0.04 -0.06 -0.50 -0.04 1.64 1.07 3kvhA1 LEU 140 HD13 0.00 0.03 -0.12 -0.04 0.93 0.80 3kvhA1 LEU 140 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.64 3kvhA1 GLY 141 H 0.07 0.08 -0.01 -0.55 8.43 8.01 3kvhA1 GLY 141 HA2 0.16 -0.01 0.28 -0.51 4.01 3.94 3kvhA1 GLY 141 HA3 0.08 0.21 0.72 -0.51 4.01 4.52 3kvhA1 LEU 142 H 0.08 0.12 0.15 -0.55 8.37 8.18 3kvhA1 LEU 142 HA 0.07 0.20 0.96 -0.75 4.35 4.82 3kvhA1 LEU 142 HB2 0.06 -0.05 0.10 -0.04 1.64 1.72 3kvhA1 LEU 142 HB3 0.07 0.06 0.07 -0.04 1.64 1.81 3kvhA1 LEU 142 HG 0.07 -0.06 0.01 -0.04 1.64 1.62 3kvhA1 LEU 142 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 3kvhA1 LEU 142 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 3kvhA1 VAL 143 H 0.08 0.68 0.29 -0.55 8.24 8.74 3kvhA1 VAL 143 HA 0.06 0.12 0.68 -0.75 4.13 4.24 3kvhA1 VAL 143 HB 0.11 0.07 0.00 -0.04 2.12 2.27 3kvhA1 VAL 143 HG13 0.06 0.01 -0.26 -0.04 0.97 0.74 3kvhA1 VAL 143 HG23 0.16 -0.02 -0.27 -0.04 0.95 0.78 3kvhA1 ARG 144 H 0.04 0.13 0.11 -0.55 8.46 8.19 3kvhA1 ARG 144 HA 0.02 0.32 0.93 -0.75 4.34 4.85 3kvhA1 ARG 144 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 3kvhA1 ARG 144 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 3kvhA1 ARG 144 HG2 0.04 0.04 -0.11 -0.04 1.67 1.60 3kvhA1 ARG 144 HG3 0.04 -0.03 -0.09 -0.04 1.67 1.55 3kvhA1 ARG 144 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 3kvhA1 ARG 144 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.12 3kvhA1 VAL 145 H -0.10 0.54 0.29 -0.55 8.24 8.42 3kvhA1 VAL 145 HA -0.83 0.15 0.58 -0.75 4.13 3.27 3kvhA1 VAL 145 HB -0.20 -0.13 0.10 -0.04 2.12 1.85 3kvhA1 VAL 145 HG13 -0.50 0.00 -0.29 -0.04 0.97 0.15 3kvhA1 VAL 145 HG23 -0.22 0.03 -0.13 -0.04 0.95 0.60 3kvhA1 PRO 146 HA -0.36 0.08 0.78 -0.51 4.44 4.43 3kvhA1 PRO 146 HB2 -0.90 -0.04 0.04 -0.04 2.28 1.33 3kvhA1 PRO 146 HB3 -0.27 0.02 0.09 -0.04 2.02 1.82 3kvhA1 PRO 146 HG2 -0.07 0.02 -0.13 -0.04 2.03 1.81 3kvhA1 PRO 146 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 3kvhA1 PRO 146 HD2 -0.70 0.07 0.16 -0.04 3.68 3.18 3kvhA1 PRO 146 HD3 -0.27 0.29 0.25 -0.04 3.65 3.87 3kvhA1 LEU 147 H -0.31 0.24 0.23 -0.55 8.37 7.99 3kvhA1 LEU 147 HA -0.74 0.14 0.70 -0.75 4.35 3.70 3kvhA1 LEU 147 HB2 -0.13 0.17 0.18 -0.04 1.64 1.83 3kvhA1 LEU 147 HB3 -0.30 -0.02 0.08 -0.04 1.64 1.36 3kvhA1 LEU 147 HG -0.25 0.07 -0.12 -0.04 1.64 1.30 3kvhA1 LEU 147 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 3kvhA1 LEU 147 HD23 -0.74 -0.00 -0.15 -0.04 0.89 -0.05 3kvhA1 TYR 148 H -0.56 -0.05 0.01 -0.55 8.29 7.14 3kvhA1 TYR 148 HA -0.01 0.17 0.64 -0.75 4.56 4.60 3kvhA1 TYR 148 HB2 0.01 0.01 -0.06 -0.04 3.06 2.97 3kvhA1 TYR 148 HB3 -0.03 0.27 0.04 -0.04 2.98 3.22 3kvhA1 TYR 148 HD2 -0.01 0.06 -0.19 -0.04 7.15 6.97 3kvhA1 TYR 148 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.73 3kvhA1 THR 149 H 0.18 0.26 0.15 -0.55 8.28 8.32 3kvhA1 THR 149 HA 0.17 0.27 0.84 -0.75 4.39 4.91 3kvhA1 THR 149 HB 0.10 -0.01 0.08 -0.04 4.32 4.45 3kvhA1 THR 149 HG23 0.09 0.07 -0.22 -0.04 1.22 1.12 3kvhA1 GLN 150 H 0.18 0.63 0.11 -0.55 8.47 8.84 3kvhA1 GLN 150 HA 0.12 0.16 0.48 -0.75 4.36 4.36 3kvhA1 GLN 150 HB2 0.12 -0.17 0.09 -0.04 2.15 2.16 3kvhA1 GLN 150 HB3 0.11 -0.08 0.15 -0.04 2.02 2.16 3kvhA1 GLN 150 HG2 0.18 0.06 -0.07 -0.04 2.40 2.52 3kvhA1 GLN 150 HG3 0.25 0.09 -0.22 -0.04 2.39 2.48 3kvhA1 GLN 150 HE21 0.17 0.06 -0.01 -0.04 6.97 7.15 3kvhA1 GLN 150 HE22 0.19 0.01 0.01 -0.04 7.69 7.85 3kvhA1 LYS 151 H 0.07 0.17 0.15 -0.55 8.42 8.25 3kvhA1 LYS 151 HA 0.05 0.18 0.36 -0.75 4.32 4.15 3kvhA1 LYS 151 HB2 0.03 -0.03 0.11 -0.04 1.87 1.94 3kvhA1 LYS 151 HB3 0.03 0.07 0.06 -0.04 1.79 1.91 3kvhA1 ASP 152 H 0.06 -0.00 -0.22 -0.55 8.40 7.68 3kvhA1 ASP 152 HA 0.03 0.23 0.53 -0.75 4.63 4.67 3kvhA1 ASP 152 HB2 0.03 0.11 0.13 -0.04 2.71 2.94 3kvhA1 ASP 152 HB3 0.03 0.04 0.07 -0.04 2.70 2.81 3kvhA1 ARG 153 H 0.06 0.41 -0.61 -0.55 8.46 7.76 3kvhA1 ARG 153 HA 0.06 0.00 0.18 -0.75 4.34 3.82 3kvhA1 ARG 153 HB2 0.03 0.00 -0.13 -0.04 1.90 1.76 3kvhA1 ARG 153 HB3 0.03 0.00 0.13 -0.04 1.80 1.92 3kvhA1 ARG 153 HG2 0.04 0.00 -0.03 -0.04 1.67 1.63 3kvhA1 ARG 153 HG3 0.03 0.00 -0.20 -0.04 1.67 1.46 3kvhA1 ARG 153 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 3kvhA1 ARG 153 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.16 3kvhA1 VAL 154 H 0.06 -0.18 -0.49 -0.55 8.24 7.08 3kvhA1 VAL 154 HA 0.04 0.26 0.78 -0.75 4.13 4.46 3kvhA1 VAL 154 HB 0.03 -0.00 -0.09 -0.04 2.12 2.02 3kvhA1 VAL 154 HG13 0.02 0.04 -0.19 -0.04 0.97 0.80 3kvhA1 VAL 154 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 3kvhA1 GLY 155 H 0.08 -0.09 -0.00 -0.55 8.43 7.87 3kvhA1 GLY 155 HA2 0.10 0.11 0.40 -0.51 4.01 4.11 3kvhA1 GLY 155 HA3 0.13 -0.01 0.31 -0.51 4.01 3.93 3kvhA1 GLY 156 H 0.12 0.17 0.19 -0.55 8.43 8.37 3kvhA1 GLY 156 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.80 3kvhA1 GLY 156 HA3 0.01 0.25 0.74 -0.51 4.01 4.49 3kvhA1 PHE 157 H 0.09 0.65 0.16 -0.55 8.34 8.67 3kvhA1 PHE 157 HA -0.01 0.08 0.26 -0.75 4.62 4.19 3kvhA1 PHE 157 HB2 -0.12 0.06 -0.08 -0.04 3.15 2.97 3kvhA1 PHE 157 HB3 -0.02 -0.03 -0.05 -0.04 3.06 2.91 3kvhA1 PHE 157 HD2 -0.05 0.06 -0.03 -0.04 7.28 7.22 3kvhA1 PHE 157 HE2 -0.00 -0.04 -0.09 -0.04 7.38 7.20 3kvhA1 PHE 157 HZ -0.02 -0.04 -0.11 -0.04 7.32 7.11 3kvhA1 PRO 158 HA -0.14 0.11 0.52 -0.51 4.44 4.42 3kvhA1 PRO 158 HB2 0.02 0.04 0.06 -0.04 2.28 2.35 3kvhA1 PRO 158 HB3 -0.02 0.00 0.05 -0.04 2.02 2.02 3kvhA1 PRO 158 HG2 0.06 0.08 -0.16 -0.04 2.03 1.97 3kvhA1 PRO 158 HG3 0.04 -0.00 0.03 -0.04 2.03 2.05 3kvhA1 PRO 158 HD2 0.10 0.13 -0.42 -0.04 3.68 3.44 3kvhA1 PRO 158 HD3 0.17 0.08 -0.01 -0.04 3.65 3.84 3kvhA1 ASN 159 H 0.05 0.51 -0.14 -0.55 8.53 8.40 3kvhA1 ASN 159 HA 0.01 0.04 0.40 -0.75 4.76 4.45 3kvhA1 ASN 159 HB2 0.08 0.00 0.14 -0.04 2.88 3.06 3kvhA1 ASN 159 HB3 0.06 -0.01 -0.06 -0.04 2.79 2.73 3kvhA1 ASN 159 HD21 0.05 -0.04 -0.15 -0.04 7.03 6.85 3kvhA1 ASN 159 HD22 0.07 -0.10 -0.01 -0.04 7.74 7.67 3kvhA1 PHE 160 H 0.18 0.54 -0.15 -0.55 8.34 8.36 3kvhA1 PHE 160 HA 0.03 -0.02 0.37 -0.75 4.62 4.23 3kvhA1 PHE 160 HB2 0.06 -0.01 0.09 -0.04 3.15 3.24 3kvhA1 PHE 160 HB3 0.07 0.16 0.14 -0.04 3.06 3.40 3kvhA1 PHE 160 HD2 0.08 0.03 -0.10 -0.04 7.28 7.25 3kvhA1 PHE 160 HE2 0.14 -0.03 -0.14 -0.04 7.38 7.30 3kvhA1 PHE 160 HZ 0.10 -0.05 -0.15 -0.04 7.32 7.18 3kvhA1 LEU 161 H -0.04 0.58 -0.13 -0.55 8.37 8.23 3kvhA1 LEU 161 HA -0.07 -0.03 0.37 -0.75 4.35 3.87 3kvhA1 LEU 161 HB2 -0.24 0.13 0.11 -0.04 1.64 1.60 3kvhA1 LEU 161 HB3 -0.23 -0.08 0.08 -0.04 1.64 1.36 3kvhA1 LEU 161 HG -0.75 0.14 0.00 -0.04 1.64 0.99 3kvhA1 LEU 161 HD13 -0.76 -0.03 -0.19 -0.04 0.93 -0.09 3kvhA1 LEU 161 HD23 -0.27 -0.03 -0.05 -0.04 0.89 0.50 3kvhA1 SER 162 H -0.04 0.36 -0.54 -0.55 8.46 7.70 3kvhA1 SER 162 HA -0.02 0.07 0.70 -0.75 4.49 4.48 3kvhA1 SER 162 HB2 -0.03 -0.08 0.15 -0.04 3.95 3.95 3kvhA1 SER 162 HB3 -0.03 -0.01 0.14 -0.04 3.93 3.99 3kvhA1 ASN 163 H -0.12 0.39 -0.26 -0.55 8.53 7.99 3kvhA1 ASN 163 HA -0.18 0.05 0.57 -0.75 4.76 4.45 3kvhA1 ASN 163 HB2 -0.71 0.15 0.08 -0.04 2.88 2.35 3kvhA1 ASN 163 HB3 -0.54 -0.13 0.14 -0.04 2.79 2.22 3kvhA1 ASN 163 HD21 -0.13 -0.11 -0.01 -0.04 7.03 6.74 3kvhA1 ASN 163 HD22 -0.58 0.23 0.19 -0.04 7.74 7.55 3kvhA1 ALA 164 H -0.34 0.13 0.17 -0.55 8.40 7.82 3kvhA1 ALA 164 HA -0.06 0.17 0.80 -0.75 4.34 4.49 3kvhA1 ALA 164 HB3 -0.13 0.03 0.09 -0.04 1.41 1.35 3kvhA1 PHE 165 H 0.12 0.22 0.17 -0.55 8.34 8.29 3kvhA1 PHE 165 HA -0.14 0.22 0.99 -0.75 4.62 4.93 3kvhA1 PHE 165 HB2 -0.11 -0.07 0.02 -0.04 3.15 2.95 3kvhA1 PHE 165 HB3 -0.13 -0.05 0.01 -0.04 3.06 2.85 3kvhA1 PHE 165 HD2 -0.18 0.04 -0.21 -0.04 7.28 6.89 3kvhA1 PHE 165 HE2 -0.21 0.10 -0.18 -0.04 7.38 7.05 3kvhA1 PHE 165 HZ -0.88 0.11 -0.18 -0.04 7.32 6.33 3kvhA1 VAL 166 H -0.01 0.66 0.21 -0.55 8.24 8.55 3kvhA1 VAL 166 HA -0.03 0.10 0.54 -0.75 4.13 3.99 3kvhA1 VAL 166 HB -0.08 0.05 -0.01 -0.04 2.12 2.04 3kvhA1 VAL 166 HG13 -0.07 0.04 -0.02 -0.04 0.97 0.88 3kvhA1 VAL 166 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 3kvhA1 SER 167 H 0.00 0.15 0.15 -0.55 8.46 8.22 3kvhA1 SER 167 HA 0.00 0.00 0.36 -0.75 4.49 4.10 3kvhA1 SER 167 HB2 0.02 0.00 0.16 -0.04 3.95 4.09 3kvhA1 SER 167 HB3 0.03 0.00 0.09 -0.04 3.93 4.02 3kvhA1 THR 168 H -0.02 0.17 0.15 -0.55 8.28 8.02 3kvhA1 THR 168 HA -0.05 0.00 0.35 -0.75 4.39 3.93 3kvhA1 THR 168 HB -0.00 0.00 0.12 -0.04 4.32 4.40 3kvhA1 THR 168 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.09 3kvhA1 ALA 169 H -0.02 0.67 -0.47 -0.55 8.40 8.04 3kvhA1 ALA 169 HA 0.08 0.05 0.19 -0.75 4.34 3.90 3kvhA1 ALA 169 HB3 -0.07 0.03 0.05 -0.04 1.41 1.39 3kvhA1 LYS 170 H -0.14 0.15 -0.18 -0.55 8.42 7.70 3kvhA1 LYS 170 HA -0.52 0.13 0.40 -0.75 4.32 3.58 3kvhA1 LYS 170 HB2 -0.63 0.04 0.04 -0.04 1.87 1.28 3kvhA1 LYS 170 HB3 -0.26 -0.07 0.02 -0.04 1.79 1.44 3kvhA1 LYS 170 HG2 -0.34 -0.03 -0.12 -0.04 1.46 0.92 3kvhA1 LYS 170 HG3 -0.89 0.03 0.01 -0.04 1.46 0.58 3kvhA1 LYS 170 HD2 -0.44 0.11 0.01 -0.04 1.69 1.32 3kvhA1 LYS 170 HD3 -0.22 -0.08 -0.01 -0.04 1.68 1.33 3kvhA1 LYS 170 HE2 -0.19 -0.11 -0.01 -0.04 2.99 2.63 3kvhA1 LYS 170 HE3 -0.28 0.05 0.07 -0.04 2.99 2.79 3kvhA1 CYS 171 H -0.12 0.02 -0.24 -0.55 8.50 7.61 3kvhA1 CYS 171 HA -0.07 0.09 0.40 -0.75 4.58 4.24 3kvhA1 CYS 171 HB2 -0.13 -0.01 0.08 -0.04 2.97 2.86 3kvhA1 CYS 171 HB3 -0.17 0.07 -0.05 -0.04 2.97 2.78 3kvhA1 GLN 172 H -0.01 0.60 -0.15 -0.55 8.47 8.35 3kvhA1 GLN 172 HA 0.05 0.02 0.38 -0.75 4.36 4.06 3kvhA1 GLN 172 HB2 0.26 0.07 0.05 -0.04 2.15 2.49 3kvhA1 GLN 172 HB3 0.16 -0.02 -0.11 -0.04 2.02 2.00 3kvhA1 GLN 172 HG2 0.04 -0.03 -0.10 -0.04 2.40 2.27 3kvhA1 GLN 172 HG3 -0.01 0.08 -0.06 -0.04 2.39 2.36 3kvhA1 GLN 172 HE21 0.17 -0.00 -0.34 -0.04 6.97 6.75 3kvhA1 GLN 172 HE22 0.10 0.05 -0.29 -0.04 7.69 7.51 3kvhA1 LEU 173 H 0.17 0.59 -0.22 -0.55 8.37 8.35 3kvhA1 LEU 173 HA 0.37 -0.00 0.34 -0.75 4.35 4.30 3kvhA1 LEU 173 HB2 0.15 0.01 0.05 -0.04 1.64 1.81 3kvhA1 LEU 173 HB3 0.02 0.14 0.17 -0.04 1.64 1.93 3kvhA1 LEU 173 HG 0.19 -0.01 -0.33 -0.04 1.64 1.46 3kvhA1 LEU 173 HD13 0.20 -0.02 -0.08 -0.04 0.93 1.00 3kvhA1 LEU 173 HD23 0.25 0.00 -0.10 -0.04 0.89 1.00 3kvhA1 LEU 174 H 0.04 0.52 -0.16 -0.55 8.37 8.23 3kvhA1 LEU 174 HA 0.08 0.01 0.32 -0.75 4.35 4.01 3kvhA1 LEU 174 HB2 0.01 0.07 0.10 -0.04 1.64 1.78 3kvhA1 LEU 174 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 3kvhA1 LEU 174 HG -0.03 0.10 0.05 -0.04 1.64 1.72 3kvhA1 LEU 174 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 3kvhA1 LEU 174 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 3kvhA1 PHE 175 H 0.16 0.60 -0.19 -0.55 8.34 8.36 3kvhA1 PHE 175 HA -0.03 0.00 0.46 -0.75 4.62 4.30 3kvhA1 PHE 175 HB2 -0.06 0.03 0.07 -0.04 3.15 3.15 3kvhA1 PHE 175 HB3 -0.03 0.06 0.13 -0.04 3.06 3.18 3kvhA1 PHE 175 HD2 -0.00 0.02 -0.09 -0.04 7.28 7.16 3kvhA1 PHE 175 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.18 3kvhA1 PHE 175 HZ -0.04 0.04 -0.05 -0.04 7.32 7.23 3kvhA1 ALA 176 H 0.10 0.69 -0.16 -0.55 8.40 8.49 3kvhA1 ALA 176 HA -0.24 -0.01 0.36 -0.75 4.34 3.70 3kvhA1 ALA 176 HB3 -0.07 0.02 0.04 -0.04 1.41 1.35 3kvhA1 LEU 177 H -0.08 0.65 -0.12 -0.55 8.37 8.28 3kvhA1 LEU 177 HA -0.27 -0.02 0.27 -0.75 4.35 3.57 3kvhA1 LEU 177 HB2 -0.05 0.10 0.06 -0.04 1.64 1.71 3kvhA1 LEU 177 HB3 -0.14 -0.07 -0.08 -0.04 1.64 1.31 3kvhA1 LEU 177 HG -0.07 0.15 0.01 -0.04 1.64 1.69 3kvhA1 LEU 177 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3kvhA1 LEU 177 HD23 -0.26 -0.02 -0.12 -0.04 0.89 0.45 3kvhA1 LYS 178 H -0.15 0.43 -0.36 -0.55 8.42 7.78 3kvhA1 LYS 178 HA -0.12 0.11 0.50 -0.75 4.32 4.06 3kvhA1 LYS 178 HB2 -0.08 0.02 0.12 -0.04 1.87 1.89 3kvhA1 LYS 178 HB3 -0.22 0.15 0.21 -0.04 1.79 1.89 3kvhA1 LYS 178 HG2 -0.13 0.02 -0.16 -0.04 1.46 1.15 3kvhA1 LYS 178 HG3 -0.07 -0.11 0.06 -0.04 1.46 1.30 3kvhA1 LYS 178 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.56 3kvhA1 LYS 178 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.63 3kvhA1 LYS 178 HE2 -0.10 0.07 0.05 -0.04 2.99 2.97 3kvhA1 LYS 178 HE3 -0.11 0.00 -0.01 -0.04 2.99 2.83 3kvhA1 VAL 179 H -0.41 0.60 0.06 -0.55 8.24 7.94 3kvhA1 VAL 179 HA -0.22 0.04 0.30 -0.75 4.13 3.50 3kvhA1 VAL 179 HB -0.28 -0.02 0.10 -0.04 2.12 1.88 3kvhA1 VAL 179 HG13 -0.79 0.03 0.05 -0.04 0.97 0.22 3kvhA1 VAL 179 HG23 -0.47 0.03 -0.05 -0.04 0.95 0.41 3kvhA1 LEU 180 H -0.25 0.59 -0.22 -0.55 8.37 7.93 3kvhA1 LEU 180 HA -0.13 0.12 0.70 -0.75 4.35 4.29 3kvhA1 LEU 180 HB2 -0.36 0.07 -0.03 -0.04 1.64 1.29 3kvhA1 LEU 180 HB3 -0.25 -0.06 0.06 -0.04 1.64 1.35 3kvhA1 LEU 180 HG -0.20 -0.01 -0.05 -0.04 1.64 1.34 3kvhA1 LEU 180 HD13 -0.33 -0.03 -0.12 -0.04 0.93 0.40 3kvhA1 LEU 180 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 3kvhA1 ASN 181 H -0.16 0.41 -0.49 -0.55 8.53 7.75 3kvhA1 ASN 181 HA -0.09 0.07 0.28 -0.75 4.76 4.26 3kvhA1 ASN 181 HB2 -0.04 0.13 -0.06 -0.04 2.88 2.87 3kvhA1 ASN 181 HB3 -0.03 -0.09 0.15 -0.04 2.79 2.78 3kvhA1 ASN 181 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.88 3kvhA1 ASN 181 HD22 -0.03 -0.00 -0.12 -0.04 7.74 7.55 3kvhA1 MET 182 H -0.23 0.47 -0.09 -0.55 8.47 8.08 3kvhA1 MET 182 HA -0.24 0.12 0.58 -0.75 4.52 4.22 3kvhA1 MET 182 HB2 -0.41 0.00 0.03 -0.04 2.15 1.74 3kvhA1 MET 182 HB3 -0.66 -0.07 -0.05 -0.04 2.03 1.21 3kvhA1 MET 182 HG2 -1.37 -0.02 -0.13 -0.04 2.63 1.07 3kvhA1 MET 182 HG3 -0.55 0.10 -0.32 -0.04 2.56 1.76 3kvhA1 MET 182 HE3 -0.75 -0.02 -0.16 -0.04 2.10 1.13 3kvhA1 MET 183 H -0.12 0.40 -0.00 -0.55 8.47 8.19 3kvhA1 MET 183 HA -0.02 0.17 0.52 -0.75 4.52 4.44 3kvhA1 MET 183 HB2 -0.10 -0.08 -0.13 -0.04 2.15 1.81 3kvhA1 MET 183 HB3 -0.03 -0.01 -0.12 -0.04 2.03 1.83 3kvhA1 MET 183 HG2 -0.05 0.03 0.07 -0.04 2.63 2.63 3kvhA1 MET 183 HG3 -0.11 0.05 -0.32 -0.04 2.56 2.13 3kvhA1 MET 183 HE3 0.04 -0.02 -0.15 -0.04 2.10 1.92 3kvhA1 PRO 184 HA -0.02 0.12 0.52 -0.51 4.44 4.56 3kvhA1 PRO 184 HB2 0.01 -0.21 0.02 -0.04 2.28 2.05 3kvhA1 PRO 184 HB3 -0.00 0.07 0.11 -0.04 2.02 2.17 3kvhA1 PRO 184 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 3kvhA1 PRO 184 HG3 0.01 0.12 0.05 -0.04 2.03 2.17 3kvhA1 PRO 184 HD2 0.00 0.07 0.16 -0.04 3.68 3.88 3kvhA1 PRO 184 HD3 0.01 0.25 0.10 -0.04 3.65 3.97 3kvhA1 GLU 185 H -0.02 0.21 0.20 -0.55 8.60 8.45 3kvhA1 GLU 185 HA -0.01 0.13 0.38 -0.75 4.29 4.04 3kvhA1 GLU 185 HB2 -0.02 0.09 0.16 -0.04 2.09 2.28 3kvhA1 GLU 185 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.04 3kvhA1 GLU 185 HG2 0.00 -0.03 -0.18 -0.04 2.34 2.09 3kvhA1 GLU 185 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 3kvhA1 GLU 186 H 0.00 0.11 -0.13 -0.55 8.60 8.03 3kvhA1 GLU 186 HA 0.01 0.08 0.42 -0.75 4.29 4.04 3kvhA1 GLU 186 HB2 0.01 0.02 0.09 -0.04 2.09 2.16 3kvhA1 GLU 186 HB3 0.01 0.01 -0.00 -0.04 1.99 1.96 3kvhA1 GLU 186 HG2 0.01 0.01 -0.13 -0.04 2.34 2.19 3kvhA1 GLU 186 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3kvhA1 LYS 187 H 0.02 0.20 -0.36 -0.55 8.42 7.73 3kvhA1 LYS 187 HA 0.04 0.06 0.50 -0.75 4.32 4.17 3kvhA1 LYS 187 HB2 0.03 0.15 0.05 -0.04 1.87 2.06 3kvhA1 LYS 187 HB3 0.05 0.03 0.02 -0.04 1.79 1.86 3kvhA1 LYS 187 HG2 0.02 -0.12 -0.00 -0.04 1.46 1.32 3kvhA1 LYS 187 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 3kvhA1 LYS 187 HD2 0.04 0.03 0.01 -0.04 1.69 1.74 3kvhA1 LYS 187 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 3kvhA1 LYS 187 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 3kvhA1 LYS 187 HE3 0.03 0.04 0.00 -0.04 2.99 3.02 3kvhA1 LEU 188 H 0.04 0.40 -0.18 -0.55 8.37 8.08 3kvhA1 LEU 188 HA 0.17 0.05 0.46 -0.75 4.35 4.28 3kvhA1 LEU 188 HB2 0.03 0.09 0.13 -0.04 1.64 1.85 3kvhA1 LEU 188 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 3kvhA1 LEU 188 HG 0.03 0.09 -0.17 -0.04 1.64 1.54 3kvhA1 LEU 188 HD13 -0.02 0.00 -0.12 -0.04 0.93 0.76 3kvhA1 LEU 188 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.90 3kvhA1 VAL 189 H 0.02 0.58 -0.07 -0.55 8.24 8.23 3kvhA1 VAL 189 HA 0.00 0.03 0.43 -0.75 4.13 3.84 3kvhA1 VAL 189 HB 0.01 0.08 0.14 -0.04 2.12 2.31 3kvhA1 VAL 189 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 3kvhA1 VAL 189 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 3kvhA1 GLU 190 H 0.02 0.49 -0.17 -0.55 8.60 8.40 3kvhA1 GLU 190 HA 0.01 0.01 0.44 -0.75 4.29 4.00 3kvhA1 GLU 190 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 3kvhA1 GLU 190 HB3 0.04 0.10 0.15 -0.04 1.99 2.24 3kvhA1 GLU 190 HG2 0.03 0.01 -0.20 -0.04 2.34 2.13 3kvhA1 GLU 190 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3kvhA1 ALA 191 H 0.05 0.54 -0.22 -0.55 8.40 8.22 3kvhA1 ALA 191 HA 0.01 0.01 0.36 -0.75 4.34 3.96 3kvhA1 ALA 191 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 3kvhA1 LEU 192 H -0.05 0.57 -0.13 -0.55 8.37 8.21 3kvhA1 LEU 192 HA -0.13 0.04 0.46 -0.75 4.35 3.97 3kvhA1 LEU 192 HB2 -0.09 0.01 0.09 -0.04 1.64 1.62 3kvhA1 LEU 192 HB3 -0.04 0.09 0.14 -0.04 1.64 1.78 3kvhA1 LEU 192 HG -0.06 -0.02 -0.18 -0.04 1.64 1.35 3kvhA1 LEU 192 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.79 3kvhA1 LEU 192 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 3kvhA1 ALA 193 H -0.03 0.60 -0.10 -0.55 8.40 8.32 3kvhA1 ALA 193 HA -0.02 -0.01 0.48 -0.75 4.34 4.04 3kvhA1 ALA 193 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 3kvhA1 ALA 194 H -0.02 0.63 -0.11 -0.55 8.40 8.36 3kvhA1 ALA 194 HA -0.01 -0.01 0.49 -0.75 4.34 4.05 3kvhA1 ALA 194 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 3kvhA1 ALA 195 H -0.06 0.60 -0.07 -0.55 8.40 8.32 3kvhA1 ALA 195 HA -0.04 0.01 0.37 -0.75 4.34 3.93 3kvhA1 ALA 195 HB3 -0.10 0.04 0.03 -0.04 1.41 1.34 3kvhA1 THR 196 H -0.04 0.55 -0.17 -0.55 8.28 8.07 3kvhA1 THR 196 HA -0.03 0.03 0.32 -0.75 4.39 3.95 3kvhA1 THR 196 HB -0.03 0.05 0.14 -0.04 4.32 4.44 3kvhA1 THR 196 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.11 3kvhA1 GLU 197 H -0.02 0.64 -0.05 -0.55 8.60 8.63 3kvhA1 GLU 197 HA -0.01 -0.02 0.50 -0.75 4.29 4.01 3kvhA1 GLU 197 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 3kvhA1 GLU 197 HB3 -0.01 0.11 0.14 -0.04 1.99 2.19 3kvhA1 GLU 197 HG2 -0.00 -0.02 -0.12 -0.04 2.34 2.16 3kvhA1 GLU 197 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.32 3kvhA1 LYS 198 H -0.01 0.60 -0.23 -0.55 8.42 8.22 3kvhA1 LYS 198 HA -0.01 -0.04 0.41 -0.75 4.32 3.93 3kvhA1 LYS 198 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 3kvhA1 LYS 198 HB3 -0.01 0.23 0.18 -0.04 1.79 2.14 3kvhA1 LYS 198 HG2 -0.01 -0.02 -0.23 -0.04 1.46 1.16 3kvhA1 LYS 198 HG3 -0.00 -0.08 -0.01 -0.04 1.46 1.33 3kvhA1 LYS 198 HD2 0.00 -0.09 -0.08 -0.04 1.69 1.48 3kvhA1 LYS 198 HD3 -0.01 0.11 -0.03 -0.04 1.68 1.71 3kvhA1 LYS 198 HE2 -0.00 -0.05 -0.05 -0.04 2.99 2.85 3kvhA1 LYS 198 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.85 3kvhA1 GLN 199 H -0.02 0.63 -0.03 -0.55 8.47 8.51 3kvhA1 GLN 199 HA -0.02 0.00 0.48 -0.75 4.36 4.08 3kvhA1 GLN 199 HB2 -0.02 0.09 0.19 -0.04 2.15 2.38 3kvhA1 GLN 199 HB3 -0.02 -0.07 0.06 -0.04 2.02 1.94 3kvhA1 GLN 199 HG2 -0.02 0.02 0.12 -0.04 2.40 2.47 3kvhA1 GLN 199 HG3 -0.03 0.18 0.14 -0.04 2.39 2.64 3kvhA1 GLN 199 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 3kvhA1 GLN 199 HE22 -0.02 0.35 0.11 -0.04 7.69 8.08 3kvhA1 LYS 200 H -0.01 0.60 -0.13 -0.55 8.42 8.33 3kvhA1 LYS 200 HA -0.01 -0.01 0.43 -0.75 4.32 3.98 3kvhA1 LYS 200 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 3kvhA1 LYS 200 HB3 -0.01 0.13 0.21 -0.04 1.79 2.08 3kvhA1 LYS 200 HG2 -0.01 0.00 -0.23 -0.04 1.46 1.18 3kvhA1 LYS 200 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 3kvhA1 LYS 200 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 3kvhA1 LYS 200 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 3kvhA1 LYS 200 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3kvhA1 LYS 200 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3kvhA1 LYS 201 H -0.01 0.65 -0.03 -0.55 8.42 8.48 3kvhA1 LYS 201 HA -0.00 -0.00 0.42 -0.75 4.32 3.98 3kvhA1 LYS 201 HB2 -0.00 0.11 0.16 -0.04 1.87 2.10 3kvhA1 LYS 201 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.71 3kvhA1 LYS 201 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 3kvhA1 LYS 201 HG3 -0.00 0.12 0.09 -0.04 1.46 1.62 3kvhA1 LYS 201 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.59 3kvhA1 LYS 201 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 3kvhA1 LYS 201 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 3kvhA1 LYS 201 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 3kvhA1 ALA 202 H -0.01 0.58 -0.18 -0.55 8.40 8.25 3kvhA1 ALA 202 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 3kvhA1 ALA 202 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 3kvhA1 LEU 203 H -0.01 0.59 -0.08 -0.55 8.37 8.32 3kvhA1 LEU 203 HA -0.01 0.00 0.46 -0.75 4.35 4.05 3kvhA1 LEU 203 HB2 -0.01 0.19 0.18 -0.04 1.64 1.96 3kvhA1 LEU 203 HB3 -0.01 0.06 0.10 -0.04 1.64 1.75 3kvhA1 LEU 203 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 3kvhA1 LEU 203 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 3kvhA1 LEU 203 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3kvhA1 GLU 204 H -0.01 0.54 -0.19 -0.55 8.60 8.39 3kvhA1 GLU 204 HA -0.01 -0.06 0.51 -0.75 4.29 3.97 3kvhA1 GLU 204 HB2 -0.00 0.13 0.16 -0.04 2.09 2.34 3kvhA1 GLU 204 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 3kvhA1 GLU 204 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.27 3kvhA1 GLU 204 HG3 -0.01 0.10 0.06 -0.04 2.34 2.45 3kvhA1 LYS 205 H -0.01 0.38 -0.25 -0.55 8.42 8.00 3kvhA1 LYS 205 HA -0.00 0.03 0.54 -0.75 4.32 4.14 3kvhA1 LYS 205 HB2 -0.00 0.22 0.19 -0.04 1.87 2.23 3kvhA1 LYS 205 HB3 -0.00 -0.06 -0.03 -0.04 1.79 1.66 3kvhA1 LYS 205 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 3kvhA1 LYS 205 HG3 -0.00 0.10 0.06 -0.04 1.46 1.58 3kvhA1 LYS 205 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 3kvhA1 LYS 205 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 3kvhA1 LYS 205 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3kvhA1 LYS 205 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 3kvhA1 LEU 206 H -0.01 0.28 -0.19 -0.55 8.37 7.91 3kvhA1 LEU 206 HA -0.01 0.05 0.56 -0.75 4.35 4.20 3kvhA1 LEU 206 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 3kvhA1 LEU 206 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 3kvhA1 LEU 206 HG -0.01 0.16 0.06 -0.04 1.64 1.81 3kvhA1 LEU 206 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.85 3kvhA1 LEU 206 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 3kvhA1 LEU 207 H -0.01 0.33 -0.25 -0.55 8.37 7.90 3kvhA1 LEU 207 HA -0.00 0.15 0.64 -0.75 4.35 4.38 3kvhA1 LEU 207 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 3kvhA1 LEU 207 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 3kvhA1 LEU 207 HG -0.01 -0.04 -0.40 -0.04 1.64 1.15 3kvhA1 LEU 207 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3kvhA1 LEU 207 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84