============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 6 0.840 -23.252 -68.446 9.774 -99.200 -91.000 PHE 8 1.000 -26.350 -70.407 0.005 -99.200 -91.000 TYR 21 0.840 -27.317 -75.160 -12.958 -99.200 -91.000 PHE 24 1.000 -31.474 -82.791 -13.013 -99.200 -91.000 TRP 30 1.040 -29.114 -89.199 -13.667 -99.200 -91.000 TRP6 30 1.020 -29.939 -88.220 -11.690 -99.200 -91.000 TRP 32 1.040 -33.540 -89.941 -15.612 -99.200 -91.000 TRP6 32 1.020 -35.030 -89.332 -13.888 -99.200 -91.000 HIS 34 0.900 -39.840 -82.041 -21.174 -99.200 -91.000 TYR 39 0.840 -30.602 -80.347 -8.309 -99.200 -91.000 HIS 40 0.900 -29.056 -72.438 -8.697 -99.200 -91.000 PHE 43 1.000 -19.572 -77.663 -2.899 -99.200 -91.000 TYR 50 0.840 -12.828 -78.679 20.997 -99.200 -91.000 TRP 52 1.040 -17.441 -74.609 11.945 -99.200 -91.000 TRP6 52 1.020 -18.426 -72.492 12.275 -99.200 -91.000 TYR 58 0.840 -15.227 -90.743 15.872 -99.200 -91.000 TYR 65 0.840 -5.501 -88.390 16.978 -99.200 -91.000 HIS 68 0.900 -4.284 -81.954 22.433 -99.200 -91.000 TYR 90 0.840 -40.317 -89.633 -14.397 -99.200 -91.000 TYR 91 0.840 -43.140 -85.537 -21.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kfdC1 ALA 1 HA -0.19 -0.10 0.23 -0.75 4.34 3.52 3kfdC1 ALA 1 HB3 -0.16 0.01 0.03 -0.04 1.41 1.25 3kfdC1 LEU 2 H -0.26 0.07 0.12 -0.55 8.37 7.75 3kfdC1 LEU 2 HA -0.05 0.01 0.38 -0.75 4.35 3.94 3kfdC1 LEU 2 HB2 -0.19 0.34 0.06 -0.04 1.64 1.80 3kfdC1 LEU 2 HB3 -0.08 -0.15 0.29 -0.04 1.64 1.66 3kfdC1 LEU 2 HG -0.57 -0.08 -0.13 -0.04 1.64 0.82 3kfdC1 LEU 2 HD13 -0.29 0.01 -0.16 -0.04 0.93 0.45 3kfdC1 LEU 2 HD23 -0.08 -0.02 0.04 -0.04 0.89 0.79 3kfdC1 ASP 3 H -0.02 0.00 -0.04 -0.55 8.40 7.80 3kfdC1 ASP 3 HA -0.06 0.34 0.98 -0.75 4.63 5.14 3kfdC1 ASP 3 HB2 -0.07 -0.10 0.11 -0.04 2.71 2.61 3kfdC1 ASP 3 HB3 -0.05 0.11 -0.08 -0.04 2.70 2.63 3kfdC1 THR 4 H -0.18 0.35 0.26 -0.55 8.28 8.16 3kfdC1 THR 4 HA -0.68 0.10 0.45 -0.75 4.39 3.51 3kfdC1 THR 4 HB -0.87 0.01 0.05 -0.04 4.32 3.47 3kfdC1 THR 4 HG23 -0.49 0.09 0.14 -0.04 1.22 0.92 3kfdC1 ASN 5 H -0.08 0.06 -0.19 -0.55 8.53 7.77 3kfdC1 ASN 5 HA -0.01 0.11 0.36 -0.75 4.76 4.46 3kfdC1 ASN 5 HB2 0.01 -0.05 0.01 -0.04 2.88 2.82 3kfdC1 ASN 5 HB3 0.02 0.06 0.00 -0.04 2.79 2.83 3kfdC1 ASN 5 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 3kfdC1 ASN 5 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 3kfdC1 TYR 6 H 0.10 0.12 -0.36 -0.55 8.29 7.60 3kfdC1 TYR 6 HA 0.02 0.18 0.69 -0.75 4.56 4.70 3kfdC1 TYR 6 HB2 -0.00 -0.00 0.04 -0.04 3.06 3.06 3kfdC1 TYR 6 HB3 -0.01 -0.07 0.18 -0.04 2.98 3.03 3kfdC1 TYR 6 HD2 0.06 0.01 -0.06 -0.04 7.15 7.11 3kfdC1 TYR 6 HE2 0.18 0.04 -0.09 -0.04 6.85 6.94 3kfdC1 CYS 7 H 0.16 0.51 0.13 -0.55 8.50 8.75 3kfdC1 CYS 7 HA 0.01 0.02 0.23 -0.75 4.58 4.08 3kfdC1 CYS 7 HB2 0.09 0.06 0.06 -0.04 2.97 3.13 3kfdC1 CYS 7 HB3 0.18 0.11 0.00 -0.04 2.97 3.22 3kfdC1 PHE 8 H 0.13 0.32 -0.17 -0.55 8.34 8.07 3kfdC1 PHE 8 HA -0.03 0.09 0.55 -0.75 4.62 4.48 3kfdC1 PHE 8 HB2 -0.01 0.28 0.10 -0.04 3.15 3.47 3kfdC1 PHE 8 HB3 -0.02 -0.06 0.01 -0.04 3.06 2.95 3kfdC1 PHE 8 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.06 3kfdC1 PHE 8 HE2 0.00 0.11 -0.14 -0.04 7.38 7.31 3kfdC1 PHE 8 HZ 0.03 -0.01 -0.16 -0.04 7.32 7.14 3kfdC1 SER 9 H 0.02 0.15 -0.44 -0.55 8.46 7.65 3kfdC1 SER 9 HA 0.01 0.05 0.59 -0.75 4.49 4.39 3kfdC1 SER 9 HB2 -0.01 -0.12 0.11 -0.04 3.95 3.90 3kfdC1 SER 9 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 3kfdC1 SER 10 H -0.21 0.43 -0.06 -0.55 8.46 8.07 3kfdC1 SER 10 HA -0.11 0.15 0.87 -0.75 4.49 4.65 3kfdC1 SER 10 HB2 -0.20 -0.15 0.12 -0.04 3.95 3.68 3kfdC1 SER 10 HB3 -0.30 -0.04 -0.02 -0.04 3.93 3.53 3kfdC1 THR 11 H -0.08 0.15 0.09 -0.55 8.28 7.88 3kfdC1 THR 11 HA -0.03 0.22 0.77 -0.75 4.39 4.60 3kfdC1 THR 11 HB -0.04 0.13 -0.10 -0.04 4.32 4.28 3kfdC1 THR 11 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.13 3kfdC1 GLU 12 H -0.00 0.40 0.15 -0.55 8.60 8.60 3kfdC1 GLU 12 HA -0.04 0.08 0.55 -0.75 4.29 4.12 3kfdC1 GLU 12 HB2 -0.12 -0.13 0.10 -0.04 2.09 1.90 3kfdC1 GLU 12 HB3 0.00 0.11 -0.16 -0.04 1.99 1.90 3kfdC1 GLU 12 HG2 0.15 -0.03 -0.21 -0.04 2.34 2.21 3kfdC1 GLU 12 HG3 0.05 0.16 -0.30 -0.04 2.34 2.22 3kfdC1 LYS 13 H -0.11 0.09 0.15 -0.55 8.42 8.00 3kfdC1 LYS 13 HA -0.05 0.16 0.41 -0.75 4.32 4.09 3kfdC1 LYS 13 HB2 -0.11 -0.03 0.10 -0.04 1.87 1.79 3kfdC1 LYS 13 HB3 -0.07 0.01 0.06 -0.04 1.79 1.75 3kfdC1 LYS 13 HG2 -0.04 0.05 -0.04 -0.04 1.46 1.38 3kfdC1 LYS 13 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 3kfdC1 LYS 13 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 3kfdC1 LYS 13 HD3 -0.04 0.00 0.01 -0.04 1.68 1.62 3kfdC1 LYS 13 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3kfdC1 LYS 13 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 3kfdC1 ASN 14 H -0.28 -0.08 -0.11 -0.55 8.53 7.51 3kfdC1 ASN 14 HA -0.21 0.09 0.43 -0.75 4.76 4.32 3kfdC1 ASN 14 HB2 -1.22 -0.07 -0.01 -0.04 2.88 1.54 3kfdC1 ASN 14 HB3 -1.52 0.10 0.03 -0.04 2.79 1.36 3kfdC1 ASN 14 HD21 -0.57 -0.02 -0.03 -0.04 7.03 6.37 3kfdC1 ASN 14 HD22 -1.80 0.01 -0.03 -0.04 7.74 5.89 3kfdC1 CYS 15 H 0.14 0.53 0.01 -0.55 8.50 8.63 3kfdC1 CYS 15 HA 0.12 0.07 0.10 -0.75 4.58 4.12 3kfdC1 CYS 15 HB2 0.18 0.15 -0.19 -0.04 2.97 3.07 3kfdC1 CYS 15 HB3 0.50 -0.02 -0.02 -0.04 2.97 3.39 3kfdC1 CYS 16 H 0.07 0.51 0.27 -0.55 8.50 8.80 3kfdC1 CYS 16 HA 0.15 -0.02 0.51 -0.75 4.58 4.46 3kfdC1 CYS 16 HB2 0.26 0.24 -0.43 -0.04 2.97 3.00 3kfdC1 CYS 16 HB3 0.13 0.04 -0.12 -0.04 2.97 2.98 3kfdC1 VAL 17 H 0.07 0.10 0.03 -0.55 8.24 7.89 3kfdC1 VAL 17 HA -0.03 0.10 0.46 -0.75 4.13 3.91 3kfdC1 VAL 17 HB -0.01 -0.06 -0.19 -0.04 2.12 1.82 3kfdC1 VAL 17 HG13 -0.10 0.01 -0.12 -0.04 0.97 0.71 3kfdC1 VAL 17 HG23 0.05 0.02 -0.23 -0.04 0.95 0.76 3kfdC1 ARG 18 H -0.17 0.83 0.44 -0.55 8.46 9.02 3kfdC1 ARG 18 HA 0.12 0.17 0.70 -0.75 4.34 4.58 3kfdC1 ARG 18 HB2 -0.42 0.01 -0.01 -0.04 1.90 1.44 3kfdC1 ARG 18 HB3 0.04 -0.09 0.14 -0.04 1.80 1.86 3kfdC1 ARG 18 HG2 -0.36 0.13 0.17 -0.04 1.67 1.57 3kfdC1 ARG 18 HG3 -0.39 -0.07 -0.01 -0.04 1.67 1.15 3kfdC1 ARG 18 HD2 -0.03 -0.07 -0.03 -0.04 3.22 3.05 3kfdC1 ARG 18 HD3 0.00 0.01 -0.26 -0.04 3.22 2.93 3kfdC1 GLN 19 H 0.10 0.15 0.16 -0.55 8.47 8.33 3kfdC1 GLN 19 HA 0.15 0.08 0.63 -0.75 4.36 4.47 3kfdC1 GLN 19 HB2 -0.13 0.05 0.13 -0.04 2.15 2.17 3kfdC1 GLN 19 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 3kfdC1 GLN 19 HG2 -0.10 -0.00 -0.01 -0.04 2.40 2.25 3kfdC1 GLN 19 HG3 -0.00 -0.10 0.03 -0.04 2.39 2.28 3kfdC1 GLN 19 HE21 -0.38 0.04 -0.02 -0.04 6.97 6.57 3kfdC1 GLN 19 HE22 -0.21 -0.06 -0.02 -0.04 7.69 7.36 3kfdC1 LEU 20 H 0.16 0.09 0.11 -0.55 8.37 8.18 3kfdC1 LEU 20 HA -0.01 0.11 0.50 -0.75 4.35 4.19 3kfdC1 LEU 20 HB2 -0.21 0.15 -0.24 -0.04 1.64 1.31 3kfdC1 LEU 20 HB3 0.03 -0.05 -0.10 -0.04 1.64 1.48 3kfdC1 LEU 20 HG -0.22 -0.00 -0.35 -0.04 1.64 1.02 3kfdC1 LEU 20 HD13 -0.32 -0.02 0.03 -0.04 0.93 0.58 3kfdC1 LEU 20 HD23 -0.39 0.03 -0.12 -0.04 0.89 0.38 3kfdC1 TYR 21 H 0.09 0.15 0.11 -0.55 8.29 8.09 3kfdC1 TYR 21 HA -0.27 0.12 0.84 -0.75 4.56 4.49 3kfdC1 TYR 21 HB2 -0.10 -0.02 0.05 -0.04 3.06 2.96 3kfdC1 TYR 21 HB3 -0.13 0.01 0.06 -0.04 2.98 2.87 3kfdC1 TYR 21 HD2 -0.64 -0.02 -0.24 -0.04 7.15 6.21 3kfdC1 TYR 21 HE2 -0.24 -0.01 -0.22 -0.04 6.85 6.34 3kfdC1 ILE 22 H -1.33 0.52 0.33 -0.55 8.25 7.22 3kfdC1 ILE 22 HA -0.40 0.15 0.83 -0.75 4.18 4.01 3kfdC1 ILE 22 HB -0.78 0.02 0.11 -0.04 1.89 1.20 3kfdC1 ILE 22 HG12 -0.31 0.06 -0.08 -0.04 1.49 1.12 3kfdC1 ILE 22 HG13 -0.45 -0.04 -0.53 -0.04 1.21 0.14 3kfdC1 ILE 22 HG23 -0.37 -0.02 -0.25 -0.04 0.93 0.25 3kfdC1 ILE 22 HD13 -0.27 0.02 -0.06 -0.04 0.88 0.53 3kfdC1 ASP 23 H -0.26 0.21 0.13 -0.55 8.40 7.93 3kfdC1 ASP 23 HA -0.34 0.26 1.12 -0.75 4.63 4.91 3kfdC1 ASP 23 HB2 0.08 0.05 0.10 -0.04 2.71 2.90 3kfdC1 ASP 23 HB3 -0.05 -0.09 0.21 -0.04 2.70 2.72 3kfdC1 PHE 24 H -0.33 0.37 0.07 -0.55 8.34 7.90 3kfdC1 PHE 24 HA -0.22 0.03 0.29 -0.75 4.62 3.98 3kfdC1 PHE 24 HB2 -0.05 0.07 0.07 -0.04 3.15 3.20 3kfdC1 PHE 24 HB3 0.01 -0.02 -0.04 -0.04 3.06 2.96 3kfdC1 PHE 24 HD2 -0.10 0.05 -0.10 -0.04 7.28 7.09 3kfdC1 PHE 24 HE2 0.01 0.07 -0.12 -0.04 7.38 7.30 3kfdC1 PHE 24 HZ -0.35 0.04 -0.12 -0.04 7.32 6.85 3kfdC1 ARG 25 H 0.09 0.14 -0.05 -0.55 8.46 8.09 3kfdC1 ARG 25 HA 0.09 0.39 0.27 -0.75 4.34 4.34 3kfdC1 ARG 25 HB2 0.07 -0.02 0.14 -0.04 1.90 2.05 3kfdC1 ARG 25 HB3 0.04 -0.03 -0.01 -0.04 1.80 1.76 3kfdC1 ARG 25 HG2 0.06 -0.01 -0.03 -0.04 1.67 1.65 3kfdC1 ARG 25 HG3 0.08 0.13 0.06 -0.04 1.67 1.89 3kfdC1 ARG 25 HD2 0.04 -0.03 0.03 -0.04 3.22 3.21 3kfdC1 ARG 25 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 3kfdC1 LYS 26 H -0.02 0.00 -0.25 -0.55 8.42 7.60 3kfdC1 LYS 26 HA -0.01 0.17 0.46 -0.75 4.32 4.19 3kfdC1 LYS 26 HB2 -0.01 -0.00 0.04 -0.04 1.87 1.86 3kfdC1 LYS 26 HB3 -0.03 -0.08 0.12 -0.04 1.79 1.76 3kfdC1 LYS 26 HG2 -0.04 0.07 -0.35 -0.04 1.46 1.10 3kfdC1 LYS 26 HG3 -0.02 0.01 0.00 -0.04 1.46 1.41 3kfdC1 LYS 26 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 3kfdC1 LYS 26 HD3 -0.02 -0.07 0.00 -0.04 1.68 1.55 3kfdC1 LYS 26 HE2 -0.04 0.04 -0.07 -0.04 2.99 2.88 3kfdC1 LYS 26 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 3kfdC1 ASP 27 H -0.11 0.56 0.12 -0.55 8.40 8.43 3kfdC1 ASP 27 HA -0.09 0.19 0.66 -0.75 4.63 4.63 3kfdC1 ASP 27 HB2 -0.21 0.01 0.11 -0.04 2.71 2.58 3kfdC1 ASP 27 HB3 -0.16 0.05 0.07 -0.04 2.70 2.62 3kfdC1 LEU 28 H -0.20 0.21 0.08 -0.55 8.37 7.92 3kfdC1 LEU 28 HA -0.32 0.21 0.88 -0.75 4.35 4.37 3kfdC1 LEU 28 HB2 -0.62 0.04 0.18 -0.04 1.64 1.20 3kfdC1 LEU 28 HB3 -1.48 -0.02 0.07 -0.04 1.64 0.17 3kfdC1 LEU 28 HG -0.37 -0.08 -0.15 -0.04 1.64 1.00 3kfdC1 LEU 28 HD13 -0.74 -0.00 -0.05 -0.04 0.93 0.10 3kfdC1 LEU 28 HD23 -0.33 0.05 -0.09 -0.04 0.89 0.47 3kfdC1 GLY 29 H -0.09 0.20 -0.12 -0.55 8.43 7.88 3kfdC1 GLY 29 HA2 0.04 0.20 0.29 -0.51 4.01 4.03 3kfdC1 GLY 29 HA3 0.05 0.09 0.57 -0.51 4.01 4.21 3kfdC1 TRP 30 H 0.00 0.13 -0.25 -0.55 7.97 7.30 3kfdC1 TRP 30 HA 0.17 0.07 0.46 -0.75 4.62 4.57 3kfdC1 TRP 30 HB2 -0.14 -0.04 -0.02 -0.04 3.23 2.99 3kfdC1 TRP 30 HB3 -0.46 -0.17 -0.00 -0.04 3.23 2.56 3kfdC1 TRP 30 HD1 0.20 0.05 -0.22 -0.04 7.22 7.21 3kfdC1 TRP 30 HE1 0.16 0.04 -0.04 -0.04 10.20 10.32 3kfdC1 TRP 30 HE3 -0.55 -0.07 -0.04 -0.04 7.59 6.89 3kfdC1 TRP 30 HZ2 0.14 0.03 -0.02 -0.04 7.44 7.55 3kfdC1 TRP 30 HZ3 0.01 0.02 -0.05 -0.04 7.13 7.07 3kfdC1 TRP 30 HH2 0.15 0.05 -0.03 -0.04 7.19 7.32 3kfdC1 LYS 31 H 0.36 0.12 0.18 -0.55 8.42 8.53 3kfdC1 LYS 31 HA 0.10 0.21 0.85 -0.75 4.32 4.73 3kfdC1 LYS 31 HB2 0.16 -0.01 0.03 -0.04 1.87 2.01 3kfdC1 LYS 31 HB3 0.11 0.00 0.14 -0.04 1.79 2.01 3kfdC1 LYS 31 HG2 0.12 0.08 -0.25 -0.04 1.46 1.38 3kfdC1 LYS 31 HG3 0.18 0.08 -0.03 -0.04 1.46 1.65 3kfdC1 LYS 31 HD2 0.10 -0.04 0.01 -0.04 1.69 1.72 3kfdC1 LYS 31 HD3 0.08 -0.03 -0.00 -0.04 1.68 1.69 3kfdC1 LYS 31 HE2 0.07 -0.05 0.00 -0.04 2.99 2.97 3kfdC1 LYS 31 HE3 0.09 0.07 -0.00 -0.04 2.99 3.10 3kfdC1 TRP 32 H -0.11 -0.01 0.01 -0.55 7.97 7.32 3kfdC1 TRP 32 HA 0.05 0.24 0.63 -0.75 4.62 4.79 3kfdC1 TRP 32 HB2 -0.07 0.03 0.06 -0.04 3.23 3.21 3kfdC1 TRP 32 HB3 -0.06 0.01 0.02 -0.04 3.23 3.16 3kfdC1 TRP 32 HD1 -0.15 -0.10 0.08 -0.04 7.22 7.01 3kfdC1 TRP 32 HE1 -1.59 0.05 -0.02 -0.04 10.20 8.60 3kfdC1 TRP 32 HE3 -0.44 -0.02 -0.24 -0.04 7.59 6.85 3kfdC1 TRP 32 HZ2 -1.35 0.04 -0.05 -0.04 7.44 6.04 3kfdC1 TRP 32 HZ3 -0.95 -0.01 -0.12 -0.04 7.13 6.02 3kfdC1 TRP 32 HH2 -0.54 0.03 -0.07 -0.04 7.19 6.56 3kfdC1 ILE 33 H -0.77 -0.01 -0.14 -0.55 8.25 6.78 3kfdC1 ILE 33 HA -0.30 0.05 0.55 -0.75 4.18 3.73 3kfdC1 ILE 33 HB -0.76 -0.03 -0.00 -0.04 1.89 1.06 3kfdC1 ILE 33 HG12 -1.65 0.03 -0.09 -0.04 1.49 -0.25 3kfdC1 ILE 33 HG13 -2.70 -0.14 -0.06 -0.04 1.21 -1.73 3kfdC1 ILE 33 HG23 -0.39 0.01 -0.29 -0.04 0.93 0.21 3kfdC1 ILE 33 HD13 -1.56 0.02 -0.07 -0.04 0.88 -0.78 3kfdC1 HIS 34 H 0.16 0.41 0.49 -0.55 8.41 8.92 3kfdC1 HIS 34 HA 0.08 0.10 0.61 -0.75 4.63 4.66 3kfdC1 HIS 34 HB2 0.26 -0.10 0.13 -0.04 3.26 3.52 3kfdC1 HIS 34 HB3 0.09 0.15 0.06 -0.04 3.20 3.45 3kfdC1 HIS 34 HD2 0.15 0.01 0.01 -0.04 6.97 7.10 3kfdC1 HIS 34 HE1 0.14 -0.02 -0.03 -0.04 7.75 7.80 3kfdC1 GLU 35 H 0.06 0.31 0.20 -0.55 8.60 8.62 3kfdC1 GLU 35 HA 0.03 -0.00 0.60 -0.75 4.29 4.17 3kfdC1 GLU 35 HB2 0.08 -0.05 0.03 -0.04 2.09 2.11 3kfdC1 GLU 35 HB3 0.07 0.01 0.03 -0.04 1.99 2.05 3kfdC1 GLU 35 HG2 0.06 0.04 -0.03 -0.04 2.34 2.37 3kfdC1 GLU 35 HG3 0.29 -0.07 -0.74 -0.04 2.34 1.78 3kfdC1 PRO 36 HA 0.07 0.10 0.40 -0.51 4.44 4.50 3kfdC1 PRO 36 HB2 0.13 0.09 0.18 -0.04 2.28 2.64 3kfdC1 PRO 36 HB3 0.09 0.01 0.19 -0.04 2.02 2.27 3kfdC1 PRO 36 HG2 0.13 0.09 0.13 -0.04 2.03 2.33 3kfdC1 PRO 36 HG3 0.09 0.04 0.07 -0.04 2.03 2.19 3kfdC1 PRO 36 HD2 0.27 0.02 0.24 -0.04 3.68 4.16 3kfdC1 PRO 36 HD3 0.08 0.32 0.35 -0.04 3.65 4.36 3kfdC1 LYS 37 H 0.07 0.16 0.14 -0.55 8.42 8.25 3kfdC1 LYS 37 HA 0.14 0.19 0.58 -0.75 4.32 4.48 3kfdC1 LYS 37 HB2 0.05 -0.05 0.17 -0.04 1.87 2.00 3kfdC1 LYS 37 HB3 0.03 0.09 0.13 -0.04 1.79 1.99 3kfdC1 LYS 37 HG2 0.06 -0.03 0.10 -0.04 1.46 1.55 3kfdC1 LYS 37 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 3kfdC1 LYS 37 HD2 -0.01 0.06 0.06 -0.04 1.69 1.76 3kfdC1 LYS 37 HD3 0.02 -0.05 0.11 -0.04 1.68 1.71 3kfdC1 LYS 37 HE2 0.03 -0.01 0.05 -0.04 2.99 3.01 3kfdC1 LYS 37 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 3kfdC1 GLY 38 H 0.08 0.19 -0.41 -0.55 8.43 7.75 3kfdC1 GLY 38 HA2 -0.75 -0.01 0.46 -0.51 4.01 3.20 3kfdC1 GLY 38 HA3 -0.31 0.05 0.54 -0.51 4.01 3.78 3kfdC1 TYR 39 H -0.89 0.57 0.38 -0.55 8.29 7.81 3kfdC1 TYR 39 HA -0.19 0.07 0.61 -0.75 4.56 4.30 3kfdC1 TYR 39 HB2 -0.03 0.02 0.10 -0.04 3.06 3.11 3kfdC1 TYR 39 HB3 -0.10 0.07 -0.35 -0.04 2.98 2.56 3kfdC1 TYR 39 HD2 -0.42 -0.02 -0.16 -0.04 7.15 6.50 3kfdC1 TYR 39 HE2 -0.09 0.06 -0.20 -0.04 6.85 6.58 3kfdC1 HIS 40 H 0.09 0.19 0.16 -0.55 8.41 8.30 3kfdC1 HIS 40 HA -0.19 0.07 0.88 -0.75 4.63 4.63 3kfdC1 HIS 40 HB2 0.08 0.03 0.19 -0.04 3.26 3.53 3kfdC1 HIS 40 HB3 0.06 0.01 -0.01 -0.04 3.20 3.22 3kfdC1 HIS 40 HD2 0.10 -0.06 -0.10 -0.04 6.97 6.86 3kfdC1 HIS 40 HE1 0.05 0.02 -0.03 -0.04 7.75 7.76 3kfdC1 ALA 41 H -0.29 0.59 0.43 -0.55 8.40 8.59 3kfdC1 ALA 41 HA -0.01 0.11 0.80 -0.75 4.34 4.49 3kfdC1 ALA 41 HB3 -0.38 0.02 0.10 -0.04 1.41 1.11 3kfdC1 ASN 42 H 0.06 0.06 0.23 -0.55 8.53 8.33 3kfdC1 ASN 42 HA 0.27 -0.04 0.39 -0.75 4.76 4.63 3kfdC1 ASN 42 HB2 0.14 0.17 0.28 -0.04 2.88 3.43 3kfdC1 ASN 42 HB3 0.21 0.03 0.17 -0.04 2.79 3.16 3kfdC1 ASN 42 HD21 0.15 -0.11 -0.07 -0.04 7.03 6.97 3kfdC1 ASN 42 HD22 0.07 0.41 0.05 -0.04 7.74 8.23 3kfdC1 PHE 43 H 0.27 0.42 0.17 -0.55 8.34 8.65 3kfdC1 PHE 43 HA 0.04 0.06 0.29 -0.75 4.62 4.26 3kfdC1 PHE 43 HB2 0.02 -0.01 0.09 -0.04 3.15 3.21 3kfdC1 PHE 43 HB3 0.01 0.22 -0.17 -0.04 3.06 3.08 3kfdC1 PHE 43 HD2 0.03 -0.03 -0.34 -0.04 7.28 6.89 3kfdC1 PHE 43 HE2 0.02 0.07 -0.12 -0.04 7.38 7.31 3kfdC1 PHE 43 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 3kfdC1 CYS 44 H 0.06 0.18 0.09 -0.55 8.50 8.28 3kfdC1 CYS 44 HA -0.14 0.16 0.61 -0.75 4.58 4.45 3kfdC1 CYS 44 HB2 0.01 0.16 -0.10 -0.04 2.97 3.00 3kfdC1 CYS 44 HB3 -0.01 -0.03 -0.37 -0.04 2.97 2.52 3kfdC1 LEU 45 H -0.18 0.59 0.33 -0.55 8.37 8.56 3kfdC1 LEU 45 HA -0.06 0.09 0.71 -0.75 4.35 4.33 3kfdC1 LEU 45 HB2 -0.48 0.03 -0.27 -0.04 1.64 0.88 3kfdC1 LEU 45 HB3 -0.29 0.03 0.00 -0.04 1.64 1.34 3kfdC1 LEU 45 HG -0.02 0.01 -0.07 -0.04 1.64 1.53 3kfdC1 LEU 45 HD13 0.06 -0.02 0.10 -0.04 0.93 1.02 3kfdC1 LEU 45 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 3kfdC1 GLY 46 H 0.00 0.07 0.09 -0.55 8.43 8.05 3kfdC1 GLY 46 HA2 -0.00 0.10 0.36 -0.51 4.01 3.95 3kfdC1 GLY 46 HA3 0.02 0.27 0.54 -0.51 4.01 4.34 3kfdC1 PRO 47 HA 0.03 0.05 0.47 -0.51 4.44 4.48 3kfdC1 PRO 47 HB2 -0.02 0.02 -0.07 -0.04 2.28 2.17 3kfdC1 PRO 47 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3kfdC1 PRO 47 HG2 -0.10 -0.04 -0.02 -0.04 2.03 1.83 3kfdC1 PRO 47 HG3 -0.05 0.03 0.01 -0.04 2.03 1.97 3kfdC1 PRO 47 HD2 -0.03 0.55 0.30 -0.04 3.68 4.45 3kfdC1 PRO 47 HD3 -0.01 0.08 0.15 -0.04 3.65 3.82 3kfdC1 CYS 48 H 0.06 0.15 0.07 -0.55 8.50 8.24 3kfdC1 CYS 48 HA 0.26 0.22 0.93 -0.75 4.58 5.23 3kfdC1 CYS 48 HB2 0.09 0.11 0.13 -0.04 2.97 3.26 3kfdC1 CYS 48 HB3 0.13 -0.00 0.05 -0.04 2.97 3.11 3kfdC1 PRO 49 HA 0.08 0.05 0.40 -0.51 4.44 4.46 3kfdC1 PRO 49 HB2 0.05 0.12 -0.05 -0.04 2.28 2.36 3kfdC1 PRO 49 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 3kfdC1 PRO 49 HG2 0.03 0.02 -0.07 -0.04 2.03 1.98 3kfdC1 PRO 49 HG3 -0.26 0.02 -0.02 -0.04 2.03 1.72 3kfdC1 PRO 49 HD2 -0.03 0.28 0.06 -0.04 3.68 3.94 3kfdC1 PRO 49 HD3 -0.07 0.05 -0.26 -0.04 3.65 3.32 3kfdC1 TYR 50 H 0.20 0.11 0.11 -0.55 8.29 8.16 3kfdC1 TYR 50 HA 0.05 0.01 0.39 -0.75 4.56 4.26 3kfdC1 TYR 50 HB2 0.03 0.06 0.01 -0.04 3.06 3.12 3kfdC1 TYR 50 HB3 0.04 0.02 0.08 -0.04 2.98 3.07 3kfdC1 TYR 50 HD2 0.02 -0.00 0.01 -0.04 7.15 7.13 3kfdC1 TYR 50 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 3kfdC1 ILE 51 H -0.26 0.10 0.13 -0.55 8.25 7.68 3kfdC1 ILE 51 HA -0.29 -0.04 0.28 -0.75 4.18 3.37 3kfdC1 ILE 51 HB -1.18 -0.06 -0.18 -0.04 1.89 0.43 3kfdC1 ILE 51 HG12 -0.22 0.01 0.04 -0.04 1.49 1.27 3kfdC1 ILE 51 HG13 -0.17 -0.01 0.14 -0.04 1.21 1.12 3kfdC1 ILE 51 HG23 -0.13 0.10 -0.01 -0.04 0.93 0.84 3kfdC1 ILE 51 HD13 -0.25 -0.01 0.03 -0.04 0.88 0.61 3kfdC1 TRP 52 H 0.14 0.37 -0.43 -0.55 7.97 7.50 3kfdC1 TRP 52 HA -0.08 0.15 0.88 -0.75 4.62 4.82 3kfdC1 TRP 52 HB2 -0.04 0.01 -0.13 -0.04 3.23 3.02 3kfdC1 TRP 52 HB3 -0.03 0.13 0.01 -0.04 3.23 3.30 3kfdC1 TRP 52 HD1 -0.01 -0.02 0.06 -0.04 7.22 7.20 3kfdC1 TRP 52 HE1 -0.00 0.31 -0.12 -0.04 10.20 10.34 3kfdC1 TRP 52 HE3 -0.05 0.04 -0.01 -0.04 7.59 7.53 3kfdC1 TRP 52 HZ2 0.04 0.15 -0.15 -0.04 7.44 7.44 3kfdC1 TRP 52 HZ3 -0.05 -0.02 -0.03 -0.04 7.13 6.99 3kfdC1 TRP 52 HH2 -0.01 -0.03 -0.08 -0.04 7.19 7.03 3kfdC1 SER 53 H -0.37 0.21 -0.11 -0.55 8.46 7.65 3kfdC1 SER 53 HA -0.32 0.04 0.23 -0.75 4.49 3.69 3kfdC1 SER 53 HB2 -0.88 0.13 -0.20 -0.04 3.95 2.96 3kfdC1 SER 53 HB3 -0.38 -0.02 0.15 -0.04 3.93 3.65 3kfdC1 LEU 54 H -0.13 0.06 -0.21 -0.55 8.37 7.54 3kfdC1 LEU 54 HA -0.03 0.25 0.77 -0.75 4.35 4.57 3kfdC1 LEU 54 HB2 -0.04 -0.03 0.02 -0.04 1.64 1.55 3kfdC1 LEU 54 HB3 0.00 -0.06 -0.15 -0.04 1.64 1.39 3kfdC1 LEU 54 HG -0.03 -0.14 -0.26 -0.04 1.64 1.17 3kfdC1 LEU 54 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 3kfdC1 LEU 54 HD23 0.06 0.11 -0.22 -0.04 0.89 0.80 3kfdC1 ASP 55 H -0.02 0.74 0.26 -0.55 8.40 8.83 3kfdC1 ASP 55 HA -0.04 0.04 0.22 -0.75 4.63 4.10 3kfdC1 ASP 55 HB2 -0.00 0.14 0.00 -0.04 2.71 2.81 3kfdC1 ASP 55 HB3 0.02 -0.23 0.19 -0.04 2.70 2.64 3kfdC1 THR 56 H 0.03 0.02 0.04 -0.55 8.28 7.83 3kfdC1 THR 56 HA 0.01 0.34 0.91 -0.75 4.39 4.90 3kfdC1 THR 56 HB 0.04 -0.12 0.21 -0.04 4.32 4.42 3kfdC1 THR 56 HG23 0.02 0.04 -0.08 -0.04 1.22 1.16 3kfdC1 GLN 57 H 0.04 0.21 0.17 -0.55 8.47 8.35 3kfdC1 GLN 57 HA 0.04 0.14 0.52 -0.75 4.36 4.30 3kfdC1 GLN 57 HB2 0.04 0.01 0.18 -0.04 2.15 2.35 3kfdC1 GLN 57 HB3 0.05 0.04 -0.02 -0.04 2.02 2.05 3kfdC1 GLN 57 HG2 0.03 0.01 0.07 -0.04 2.40 2.47 3kfdC1 GLN 57 HG3 0.02 0.04 0.06 -0.04 2.39 2.47 3kfdC1 GLN 57 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 3kfdC1 GLN 57 HE22 0.03 -0.02 0.03 -0.04 7.69 7.68 3kfdC1 TYR 58 H 0.16 0.13 -0.03 -0.55 8.29 8.01 3kfdC1 TYR 58 HA 0.00 0.09 0.42 -0.75 4.56 4.33 3kfdC1 TYR 58 HB2 -0.00 0.04 0.08 -0.04 3.06 3.14 3kfdC1 TYR 58 HB3 -0.00 -0.03 0.03 -0.04 2.98 2.94 3kfdC1 TYR 58 HD2 -0.01 -0.02 -0.10 -0.04 7.15 6.98 3kfdC1 TYR 58 HE2 -0.03 0.06 -0.06 -0.04 6.85 6.78 3kfdC1 SER 59 H 0.08 0.03 -0.63 -0.55 8.46 7.38 3kfdC1 SER 59 HA -0.10 0.13 0.39 -0.75 4.49 4.16 3kfdC1 SER 59 HB2 0.01 0.25 -0.05 -0.04 3.95 4.12 3kfdC1 SER 59 HB3 0.01 0.09 -0.01 -0.04 3.93 3.99 3kfdC1 LYS 60 H 0.02 0.33 -0.10 -0.55 8.42 8.12 3kfdC1 LYS 60 HA 0.15 -0.00 0.46 -0.75 4.32 4.17 3kfdC1 LYS 60 HB2 0.07 0.09 0.16 -0.04 1.87 2.15 3kfdC1 LYS 60 HB3 0.26 -0.03 0.06 -0.04 1.79 2.04 3kfdC1 LYS 60 HG2 0.03 -0.07 0.03 -0.04 1.46 1.42 3kfdC1 LYS 60 HG3 0.03 0.19 0.09 -0.04 1.46 1.73 3kfdC1 LYS 60 HD2 0.05 -0.04 0.04 -0.04 1.69 1.69 3kfdC1 LYS 60 HD3 0.06 -0.02 0.01 -0.04 1.68 1.70 3kfdC1 LYS 60 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 3kfdC1 LYS 60 HE3 0.00 0.09 -0.18 -0.04 2.99 2.86 3kfdC1 VAL 61 H -0.03 0.62 -0.02 -0.55 8.24 8.25 3kfdC1 VAL 61 HA -0.05 0.01 0.40 -0.75 4.13 3.73 3kfdC1 VAL 61 HB -0.10 0.04 0.12 -0.04 2.12 2.14 3kfdC1 VAL 61 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.80 3kfdC1 VAL 61 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 3kfdC1 LEU 62 H -0.29 0.49 -0.36 -0.55 8.37 7.67 3kfdC1 LEU 62 HA -0.18 0.04 0.48 -0.75 4.35 3.93 3kfdC1 LEU 62 HB2 -0.84 0.07 0.07 -0.04 1.64 0.91 3kfdC1 LEU 62 HB3 -0.27 0.08 0.03 -0.04 1.64 1.44 3kfdC1 LEU 62 HG -0.09 -0.03 -0.24 -0.04 1.64 1.24 3kfdC1 LEU 62 HD13 -0.20 -0.02 -0.05 -0.04 0.93 0.62 3kfdC1 LEU 62 HD23 -0.12 -0.01 -0.23 -0.04 0.89 0.50 3kfdC1 ALA 63 H -0.02 0.34 -0.22 -0.55 8.40 7.95 3kfdC1 ALA 63 HA 0.05 0.09 0.63 -0.75 4.34 4.36 3kfdC1 ALA 63 HB3 0.18 0.00 0.10 -0.04 1.41 1.65 3kfdC1 LEU 64 H -0.07 0.72 0.08 -0.55 8.37 8.55 3kfdC1 LEU 64 HA -0.32 -0.00 0.43 -0.75 4.35 3.70 3kfdC1 LEU 64 HB2 -0.19 0.07 0.16 -0.04 1.64 1.64 3kfdC1 LEU 64 HB3 -0.39 -0.00 -0.02 -0.04 1.64 1.19 3kfdC1 LEU 64 HG -0.46 0.05 0.06 -0.04 1.64 1.25 3kfdC1 LEU 64 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.66 3kfdC1 LEU 64 HD23 -0.94 -0.01 0.01 -0.04 0.89 -0.09 3kfdC1 TYR 65 H 0.01 0.52 -0.16 -0.55 8.29 8.11 3kfdC1 TYR 65 HA -0.13 -0.00 0.38 -0.75 4.56 4.05 3kfdC1 TYR 65 HB2 -0.09 -0.01 0.12 -0.04 3.06 3.05 3kfdC1 TYR 65 HB3 -0.08 0.09 0.16 -0.04 2.98 3.11 3kfdC1 TYR 65 HD2 -0.03 0.04 -0.10 -0.04 7.15 7.02 3kfdC1 TYR 65 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.77 3kfdC1 ASN 66 H 0.18 0.49 -0.20 -0.55 8.53 8.45 3kfdC1 ASN 66 HA 0.09 0.06 0.34 -0.75 4.76 4.49 3kfdC1 ASN 66 HB2 0.12 0.33 0.33 -0.04 2.88 3.61 3kfdC1 ASN 66 HB3 0.06 0.02 0.14 -0.04 2.79 2.98 3kfdC1 ASN 66 HD21 0.04 -0.15 -0.01 -0.04 7.03 6.87 3kfdC1 ASN 66 HD22 0.05 0.06 -0.13 -0.04 7.74 7.67 3kfdC1 GLN 67 H 0.01 0.65 -0.19 -0.55 8.47 8.39 3kfdC1 GLN 67 HA 0.03 -0.06 0.37 -0.75 4.36 3.95 3kfdC1 GLN 67 HB2 0.03 -0.09 0.12 -0.04 2.15 2.18 3kfdC1 GLN 67 HB3 -0.01 0.17 0.19 -0.04 2.02 2.33 3kfdC1 GLN 67 HG2 0.15 0.04 -0.15 -0.04 2.40 2.40 3kfdC1 GLN 67 HG3 0.05 -0.05 0.08 -0.04 2.39 2.44 3kfdC1 GLN 67 HE21 0.18 -0.04 0.01 -0.04 6.97 7.08 3kfdC1 GLN 67 HE22 0.11 -0.04 0.05 -0.04 7.69 7.76 3kfdC1 HIS 68 H 0.02 0.45 -0.34 -0.55 8.41 7.99 3kfdC1 HIS 68 HA -0.09 0.04 0.72 -0.75 4.63 4.54 3kfdC1 HIS 68 HB2 -0.19 0.11 0.13 -0.04 3.26 3.28 3kfdC1 HIS 68 HB3 -0.14 -0.08 0.07 -0.04 3.20 3.00 3kfdC1 HIS 68 HD2 -0.09 -0.05 -0.28 -0.04 6.97 6.51 3kfdC1 HIS 68 HE1 -0.06 -0.05 -0.02 -0.04 7.75 7.58 3kfdC1 ASN 69 H -0.15 0.38 -0.19 -0.55 8.53 8.02 3kfdC1 ASN 69 HA -0.11 0.14 0.83 -0.75 4.76 4.87 3kfdC1 ASN 69 HB2 -0.49 -0.04 0.08 -0.04 2.88 2.39 3kfdC1 ASN 69 HB3 -0.16 -0.03 0.06 -0.04 2.79 2.63 3kfdC1 ASN 69 HD21 -0.16 -0.07 -0.04 -0.04 7.03 6.73 3kfdC1 ASN 69 HD22 -0.12 -0.01 -0.01 -0.04 7.74 7.56 3kfdC1 PRO 70 HA -0.00 -0.03 0.34 -0.51 4.44 4.23 3kfdC1 PRO 70 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.24 3kfdC1 PRO 70 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.97 3kfdC1 PRO 70 HG2 -0.03 -0.03 0.02 -0.04 2.03 1.95 3kfdC1 PRO 70 HG3 -0.02 0.11 0.03 -0.04 2.03 2.11 3kfdC1 PRO 70 HD2 -0.05 0.06 -0.03 -0.04 3.68 3.63 3kfdC1 PRO 70 HD3 -0.05 0.16 -0.73 -0.04 3.65 2.99 3kfdC1 GLY 71 H 0.02 0.03 0.16 -0.55 8.43 8.10 3kfdC1 GLY 71 HA2 0.03 -0.12 0.41 -0.51 4.01 3.82 3kfdC1 GLY 71 HA3 0.02 0.05 0.49 -0.51 4.01 4.06 3kfdC1 ALA 72 H 0.06 -0.01 0.11 -0.55 8.40 8.02 3kfdC1 ALA 72 HA 0.07 0.25 0.85 -0.75 4.34 4.76 3kfdC1 ALA 72 HB3 0.19 0.08 0.07 -0.04 1.41 1.70 3kfdC1 SER 73 H 0.05 -0.00 -0.05 -0.55 8.46 7.91 3kfdC1 SER 73 HA 0.04 -0.02 0.27 -0.75 4.49 4.03 3kfdC1 SER 73 HB2 0.04 -0.02 -0.14 -0.04 3.95 3.79 3kfdC1 SER 73 HB3 0.04 0.25 0.05 -0.04 3.93 4.23 3kfdC1 ALA 74 H 0.08 0.00 -0.33 -0.55 8.40 7.61 3kfdC1 ALA 74 HA 0.03 0.07 0.54 -0.75 4.34 4.23 3kfdC1 ALA 74 HB3 -0.00 0.04 -0.05 -0.04 1.41 1.35 3kfdC1 ALA 75 H 0.04 0.29 0.10 -0.55 8.40 8.28 3kfdC1 ALA 75 HA 0.02 0.21 0.58 -0.75 4.34 4.39 3kfdC1 ALA 75 HB3 0.05 0.01 -0.04 -0.04 1.41 1.38 3kfdC1 PRO 76 HA 0.04 0.23 0.54 -0.51 4.44 4.74 3kfdC1 PRO 76 HB2 0.06 0.02 -0.06 -0.04 2.28 2.26 3kfdC1 PRO 76 HB3 0.04 -0.05 -0.13 -0.04 2.02 1.84 3kfdC1 PRO 76 HG2 0.05 0.09 0.02 -0.04 2.03 2.14 3kfdC1 PRO 76 HG3 -0.02 0.08 0.05 -0.04 2.03 2.11 3kfdC1 PRO 76 HD2 0.05 0.15 0.19 -0.04 3.68 4.03 3kfdC1 PRO 76 HD3 0.01 0.14 -0.01 -0.04 3.65 3.75 3kfdC1 CYS 77 H 0.05 0.03 0.25 -0.55 8.50 8.29 3kfdC1 CYS 77 HA 0.05 0.21 0.88 -0.75 4.58 4.97 3kfdC1 CYS 77 HB2 0.05 0.07 0.02 -0.04 2.97 3.07 3kfdC1 CYS 77 HB3 0.05 -0.07 0.08 -0.04 2.97 2.99 3kfdC1 CYS 78 H 0.05 0.19 0.08 -0.55 8.50 8.27 3kfdC1 CYS 78 HA 0.05 0.12 0.50 -0.75 4.58 4.49 3kfdC1 CYS 78 HB2 0.06 0.25 0.00 -0.04 2.97 3.24 3kfdC1 CYS 78 HB3 0.03 -0.01 -0.02 -0.04 2.97 2.93 3kfdC1 VAL 79 H 0.03 0.57 0.36 -0.55 8.24 8.65 3kfdC1 VAL 79 HA 0.04 0.21 0.97 -0.75 4.13 4.60 3kfdC1 VAL 79 HB 0.04 0.05 0.10 -0.04 2.12 2.27 3kfdC1 VAL 79 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 3kfdC1 VAL 79 HG23 0.03 0.06 0.01 -0.04 0.95 1.00 3kfdC1 PRO 80 HA 0.02 0.11 0.52 -0.51 4.44 4.57 3kfdC1 PRO 80 HB2 0.04 0.03 -0.14 -0.04 2.28 2.16 3kfdC1 PRO 80 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 3kfdC1 PRO 80 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 3kfdC1 PRO 80 HG3 0.06 0.08 0.02 -0.04 2.03 2.15 3kfdC1 PRO 80 HD2 0.05 0.09 0.26 -0.04 3.68 4.03 3kfdC1 PRO 80 HD3 0.06 0.10 0.17 -0.04 3.65 3.94 3kfdC1 GLN 81 H 0.01 0.33 0.24 -0.55 8.47 8.49 3kfdC1 GLN 81 HA 0.00 0.16 0.77 -0.75 4.36 4.54 3kfdC1 GLN 81 HB2 -0.02 0.04 -0.19 -0.04 2.15 1.94 3kfdC1 GLN 81 HB3 -0.02 0.03 -0.26 -0.04 2.02 1.73 3kfdC1 GLN 81 HG2 -0.02 -0.04 -0.37 -0.04 2.40 1.94 3kfdC1 GLN 81 HG3 -0.01 -0.04 -0.13 -0.04 2.39 2.16 3kfdC1 GLN 81 HE21 -0.05 0.01 -0.07 -0.04 6.97 6.82 3kfdC1 GLN 81 HE22 -0.03 -0.04 -0.08 -0.04 7.69 7.49 3kfdC1 ALA 82 H -0.00 0.18 0.23 -0.55 8.40 8.27 3kfdC1 ALA 82 HA 0.01 0.21 0.94 -0.75 4.34 4.74 3kfdC1 ALA 82 HB3 -0.01 -0.03 0.14 -0.04 1.41 1.47 3kfdC1 LEU 83 H 0.02 0.23 0.20 -0.55 8.37 8.28 3kfdC1 LEU 83 HA 0.05 0.36 1.17 -0.75 4.35 5.17 3kfdC1 LEU 83 HB2 0.04 -0.04 0.10 -0.04 1.64 1.70 3kfdC1 LEU 83 HB3 0.06 -0.05 -0.00 -0.04 1.64 1.60 3kfdC1 LEU 83 HG 0.04 -0.08 -0.35 -0.04 1.64 1.21 3kfdC1 LEU 83 HD13 0.06 0.04 -0.10 -0.04 0.93 0.88 3kfdC1 LEU 83 HD23 0.07 0.02 -0.25 -0.04 0.89 0.69 3kfdC1 GLU 84 H 0.07 0.91 0.42 -0.55 8.60 9.44 3kfdC1 GLU 84 HA 0.04 0.17 0.96 -0.75 4.29 4.71 3kfdC1 GLU 84 HB2 0.06 0.02 0.02 -0.04 2.09 2.15 3kfdC1 GLU 84 HB3 0.05 0.07 0.12 -0.04 1.99 2.19 3kfdC1 GLU 84 HG2 0.03 0.03 -0.09 -0.04 2.34 2.26 3kfdC1 GLU 84 HG3 0.03 -0.07 -0.29 -0.04 2.34 1.96 3kfdC1 PRO 85 HA 0.04 0.28 0.60 -0.51 4.44 4.85 3kfdC1 PRO 85 HB2 0.03 -0.06 -0.03 -0.04 2.28 2.18 3kfdC1 PRO 85 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.97 3kfdC1 PRO 85 HG2 0.04 0.07 -0.07 -0.04 2.03 2.03 3kfdC1 PRO 85 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 3kfdC1 PRO 85 HD2 0.04 0.11 0.22 -0.04 3.68 4.01 3kfdC1 PRO 85 HD3 0.03 0.13 0.20 -0.04 3.65 3.97 3kfdC1 LEU 86 H 0.02 0.10 0.14 -0.55 8.37 8.08 3kfdC1 LEU 86 HA 0.02 0.17 0.63 -0.75 4.35 4.41 3kfdC1 LEU 86 HB2 -0.10 0.08 -0.16 -0.04 1.64 1.42 3kfdC1 LEU 86 HB3 -0.10 -0.04 0.10 -0.04 1.64 1.56 3kfdC1 LEU 86 HG -0.07 0.06 -0.32 -0.04 1.64 1.28 3kfdC1 LEU 86 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 3kfdC1 LEU 86 HD23 -0.72 -0.01 -0.11 -0.04 0.89 0.02 3kfdC1 PRO 87 HA 0.03 0.07 0.55 -0.51 4.44 4.57 3kfdC1 PRO 87 HB2 0.03 0.06 0.02 -0.04 2.28 2.35 3kfdC1 PRO 87 HB3 0.03 -0.01 0.07 -0.04 2.02 2.06 3kfdC1 PRO 87 HG2 0.05 0.04 0.13 -0.04 2.03 2.21 3kfdC1 PRO 87 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 3kfdC1 PRO 87 HD2 0.04 0.17 0.14 -0.04 3.68 3.99 3kfdC1 PRO 87 HD3 0.03 0.07 0.01 -0.04 3.65 3.72 3kfdC1 ILE 88 H 0.03 0.54 0.46 -0.55 8.25 8.74 3kfdC1 ILE 88 HA 0.02 0.30 1.02 -0.75 4.18 4.77 3kfdC1 ILE 88 HB -0.08 -0.05 0.19 -0.04 1.89 1.91 3kfdC1 ILE 88 HG12 0.06 0.06 -0.01 -0.04 1.49 1.56 3kfdC1 ILE 88 HG13 0.14 -0.09 -0.21 -0.04 1.21 1.01 3kfdC1 ILE 88 HG23 -0.09 0.07 -0.08 -0.04 0.93 0.79 3kfdC1 ILE 88 HD13 0.09 -0.03 -0.13 -0.04 0.88 0.77 3kfdC1 VAL 89 H 0.03 0.50 0.32 -0.55 8.24 8.53 3kfdC1 VAL 89 HA -0.01 0.24 0.82 -0.75 4.13 4.43 3kfdC1 VAL 89 HB 0.07 -0.09 0.09 -0.04 2.12 2.15 3kfdC1 VAL 89 HG13 -0.16 -0.01 -0.22 -0.04 0.97 0.54 3kfdC1 VAL 89 HG23 0.01 0.00 -0.25 -0.04 0.95 0.67 3kfdC1 TYR 90 H -0.10 0.69 0.29 -0.55 8.29 8.62 3kfdC1 TYR 90 HA 0.09 0.07 0.99 -0.75 4.56 4.96 3kfdC1 TYR 90 HB2 0.33 0.27 0.12 -0.04 3.06 3.74 3kfdC1 TYR 90 HB3 0.15 -0.09 -0.09 -0.04 2.98 2.90 3kfdC1 TYR 90 HD2 0.14 0.05 -0.17 -0.04 7.15 7.13 3kfdC1 TYR 90 HE2 -0.01 -0.01 -0.12 -0.04 6.85 6.67 3kfdC1 TYR 91 H 0.34 0.26 0.17 -0.55 8.29 8.51 3kfdC1 TYR 91 HA -0.13 0.02 0.56 -0.75 4.56 4.25 3kfdC1 TYR 91 HB2 0.03 0.03 0.10 -0.04 3.06 3.18 3kfdC1 TYR 91 HB3 -0.02 0.06 -0.24 -0.04 2.98 2.74 3kfdC1 TYR 91 HD2 -0.14 -0.03 -0.28 -0.04 7.15 6.67 3kfdC1 TYR 91 HE2 -0.83 0.10 -0.02 -0.04 6.85 6.06 3kfdC1 VAL 92 H -0.06 0.32 -0.05 -0.55 8.24 7.91 3kfdC1 VAL 92 HA 0.08 0.18 0.84 -0.75 4.13 4.47 3kfdC1 VAL 92 HB -0.06 0.05 0.24 -0.04 2.12 2.31 3kfdC1 VAL 92 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 3kfdC1 VAL 92 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 3kfdC1 GLY 93 H 0.07 0.25 -0.13 -0.55 8.43 8.07 3kfdC1 GLY 93 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 3kfdC1 GLY 93 HA3 0.02 0.09 0.81 -0.51 4.01 4.43 3kfdC1 ARG 94 H 0.03 0.08 0.14 -0.55 8.46 8.16 3kfdC1 ARG 94 HA 0.04 0.24 0.88 -0.75 4.34 4.74 3kfdC1 ARG 94 HB2 0.02 -0.04 0.06 -0.04 1.90 1.90 3kfdC1 ARG 94 HB3 0.03 0.02 -0.04 -0.04 1.80 1.77 3kfdC1 ARG 94 HG2 -0.03 0.06 0.04 -0.04 1.67 1.70 3kfdC1 ARG 94 HG3 -0.01 -0.03 -0.13 -0.04 1.67 1.47 3kfdC1 ARG 94 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3kfdC1 ARG 94 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 3kfdC1 LYS 95 H 0.03 0.04 0.06 -0.55 8.42 8.00 3kfdC1 LYS 95 HA 0.01 0.20 0.69 -0.75 4.32 4.47 3kfdC1 LYS 95 HB2 -0.02 -0.01 0.19 -0.04 1.87 1.99 3kfdC1 LYS 95 HB3 -0.05 0.07 0.00 -0.04 1.79 1.77 3kfdC1 LYS 95 HG2 -0.01 0.06 0.01 -0.04 1.46 1.47 3kfdC1 LYS 95 HG3 0.00 -0.07 -0.04 -0.04 1.46 1.31 3kfdC1 LYS 95 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3kfdC1 LYS 95 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 3kfdC1 LYS 95 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 3kfdC1 LYS 95 HE3 -0.01 0.02 0.08 -0.04 2.99 3.02 3kfdC1 PRO 96 HA -0.62 -0.04 0.29 -0.51 4.44 3.56 3kfdC1 PRO 96 HB2 -0.51 0.02 -0.16 -0.04 2.28 1.59 3kfdC1 PRO 96 HB3 -1.60 0.01 -0.07 -0.04 2.02 0.32 3kfdC1 PRO 96 HG2 -0.19 -0.00 0.10 -0.04 2.03 1.90 3kfdC1 PRO 96 HG3 -0.19 0.04 0.05 -0.04 2.03 1.89 3kfdC1 PRO 96 HD2 -0.03 0.03 0.31 -0.04 3.68 3.94 3kfdC1 PRO 96 HD3 0.14 0.36 0.21 -0.04 3.65 4.32 3kfdC1 LYS 97 H -0.51 0.43 0.40 -0.55 8.42 8.18 3kfdC1 LYS 97 HA -0.23 0.08 0.79 -0.75 4.32 4.22 3kfdC1 LYS 97 HB2 -1.00 0.06 0.20 -0.04 1.87 1.09 3kfdC1 LYS 97 HB3 -0.38 -0.04 -0.05 -0.04 1.79 1.29 3kfdC1 LYS 97 HG2 -0.17 0.02 0.04 -0.04 1.46 1.31 3kfdC1 LYS 97 HG3 -0.24 0.04 0.07 -0.04 1.46 1.28 3kfdC1 LYS 97 HD2 -0.11 -0.02 -0.01 -0.04 1.69 1.51 3kfdC1 LYS 97 HD3 -0.07 -0.01 -0.03 -0.04 1.68 1.53 3kfdC1 LYS 97 HE2 -0.06 0.01 0.01 -0.04 2.99 2.90 3kfdC1 LYS 97 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 3kfdC1 VAL 98 H -0.12 0.21 0.16 -0.55 8.24 7.94 3kfdC1 VAL 98 HA -0.05 0.23 1.04 -0.75 4.13 4.59 3kfdC1 VAL 98 HB -0.05 -0.04 0.20 -0.04 2.12 2.19 3kfdC1 VAL 98 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.89 3kfdC1 VAL 98 HG23 -0.09 0.02 -0.09 -0.04 0.95 0.75 3kfdC1 GLU 99 H 0.05 0.39 0.17 -0.55 8.60 8.67 3kfdC1 GLU 99 HA 0.02 0.15 0.80 -0.75 4.29 4.51 3kfdC1 GLU 99 HB2 0.06 -0.06 0.11 -0.04 2.09 2.16 3kfdC1 GLU 99 HB3 0.05 0.02 -0.31 -0.04 1.99 1.71 3kfdC1 GLU 99 HG2 0.29 -0.01 -0.19 -0.04 2.34 2.38 3kfdC1 GLU 99 HG3 0.15 0.07 -0.37 -0.04 2.34 2.14 3kfdC1 GLN 100 H 0.04 0.15 0.15 -0.55 8.47 8.26 3kfdC1 GLN 100 HA 0.03 0.12 0.62 -0.75 4.36 4.37 3kfdC1 GLN 100 HB2 0.02 0.00 0.07 -0.04 2.15 2.21 3kfdC1 GLN 100 HB3 0.03 -0.03 -0.10 -0.04 2.02 1.88 3kfdC1 GLN 100 HG2 0.02 -0.03 -0.10 -0.04 2.40 2.25 3kfdC1 GLN 100 HG3 0.02 0.03 -0.01 -0.04 2.39 2.38 3kfdC1 GLN 100 HE21 0.03 0.04 -0.05 -0.04 6.97 6.94 3kfdC1 GLN 100 HE22 0.02 0.01 -0.13 -0.04 7.69 7.56 3kfdC1 LEU 101 H 0.02 0.31 0.09 -0.55 8.37 8.25 3kfdC1 LEU 101 HA 0.04 0.15 0.92 -0.75 4.35 4.69 3kfdC1 LEU 101 HB2 -0.00 0.23 0.24 -0.04 1.64 2.07 3kfdC1 LEU 101 HB3 0.04 0.06 -0.01 -0.04 1.64 1.69 3kfdC1 LEU 101 HG 0.04 -0.02 -0.12 -0.04 1.64 1.50 3kfdC1 LEU 101 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.81 3kfdC1 LEU 101 HD23 0.07 0.01 0.00 -0.04 0.89 0.93 3kfdC1 SER 102 H 0.03 0.17 0.03 -0.55 8.46 8.14 3kfdC1 SER 102 HA 0.04 -0.03 0.26 -0.75 4.49 4.00 3kfdC1 SER 102 HB2 0.03 -0.01 0.01 -0.04 3.95 3.94 3kfdC1 SER 102 HB3 0.03 0.04 0.00 -0.04 3.93 3.97 3kfdC1 ASN 103 H 0.05 0.05 -0.15 -0.55 8.53 7.94 3kfdC1 ASN 103 HA 0.06 -0.03 0.15 -0.75 4.76 4.19 3kfdC1 ASN 103 HB2 0.06 0.08 -0.19 -0.04 2.88 2.79 3kfdC1 ASN 103 HB3 0.06 0.02 0.09 -0.04 2.79 2.92 3kfdC1 ASN 103 HD21 0.03 -0.01 -0.02 -0.04 7.03 7.00 3kfdC1 ASN 103 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 3kfdC1 MET 104 H 0.09 0.67 0.17 -0.55 8.47 8.86 3kfdC1 MET 104 HA 0.17 0.16 0.80 -0.75 4.52 4.90 3kfdC1 MET 104 HB2 0.05 0.08 -0.26 -0.04 2.15 1.99 3kfdC1 MET 104 HB3 0.03 0.02 -0.22 -0.04 2.03 1.82 3kfdC1 MET 104 HG2 -0.18 -0.06 -0.09 -0.04 2.63 2.27 3kfdC1 MET 104 HG3 0.06 -0.03 -0.02 -0.04 2.56 2.53 3kfdC1 MET 104 HE3 0.46 -0.03 -0.05 -0.04 2.10 2.44 3kfdC1 ILE 105 H 0.13 0.34 0.26 -0.55 8.25 8.43 3kfdC1 ILE 105 HA 0.20 0.31 1.04 -0.75 4.18 4.98 3kfdC1 ILE 105 HB 0.13 -0.15 0.00 -0.04 1.89 1.83 3kfdC1 ILE 105 HG12 0.49 0.07 -0.21 -0.04 1.49 1.81 3kfdC1 ILE 105 HG13 0.20 -0.05 -0.28 -0.04 1.21 1.03 3kfdC1 ILE 105 HG23 0.14 0.03 0.05 -0.04 0.93 1.11 3kfdC1 ILE 105 HD13 0.19 -0.01 0.02 -0.04 0.88 1.03 3kfdC1 VAL 106 H 0.10 0.60 0.24 -0.55 8.24 8.64 3kfdC1 VAL 106 HA 0.05 0.21 1.18 -0.75 4.13 4.82 3kfdC1 VAL 106 HB 0.06 -0.03 -0.04 -0.04 2.12 2.07 3kfdC1 VAL 106 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.96 3kfdC1 VAL 106 HG23 0.03 -0.03 -0.33 -0.04 0.95 0.58 3kfdC1 ARG 107 H 0.01 0.67 0.36 -0.55 8.46 8.95 3kfdC1 ARG 107 HA -0.05 0.12 0.84 -0.75 4.34 4.50 3kfdC1 ARG 107 HB2 -0.01 0.03 0.17 -0.04 1.90 2.05 3kfdC1 ARG 107 HB3 -0.03 -0.07 0.01 -0.04 1.80 1.67 3kfdC1 ARG 107 HG2 0.00 0.04 -0.12 -0.04 1.67 1.55 3kfdC1 ARG 107 HG3 -0.00 0.01 -0.05 -0.04 1.67 1.59 3kfdC1 ARG 107 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.18 3kfdC1 ARG 107 HD3 -0.04 -0.08 0.03 -0.04 3.22 3.10 3kfdC1 SER 108 H -0.02 0.11 0.33 -0.55 8.46 8.34 3kfdC1 SER 108 HA -0.05 0.30 1.16 -0.75 4.49 5.15 3kfdC1 SER 108 HB2 -0.06 0.36 -0.06 -0.04 3.95 4.16 3kfdC1 SER 108 HB3 -0.05 -0.12 -0.15 -0.04 3.93 3.56 3kfdC1 CYS 109 H -0.04 0.62 0.31 -0.55 8.50 8.84 3kfdC1 CYS 109 HA -0.01 0.09 0.85 -0.75 4.58 4.76 3kfdC1 CYS 109 HB2 0.00 0.03 -0.14 -0.04 2.97 2.82 3kfdC1 CYS 109 HB3 0.00 0.01 -0.16 -0.04 2.97 2.78 3kfdC1 LYS 110 H -0.01 0.61 0.20 -0.55 8.42 8.68 3kfdC1 LYS 110 HA -0.09 0.11 0.47 -0.75 4.32 4.06 3kfdC1 LYS 110 HB2 -0.05 -0.04 -0.00 -0.04 1.87 1.73 3kfdC1 LYS 110 HB3 -0.06 0.13 -0.11 -0.04 1.79 1.71 3kfdC1 LYS 110 HG2 -0.02 -0.04 -0.18 -0.04 1.46 1.18 3kfdC1 LYS 110 HG3 -0.01 0.18 -0.20 -0.04 1.46 1.39 3kfdC1 LYS 110 HD2 0.00 -0.08 -0.41 -0.04 1.69 1.17 3kfdC1 LYS 110 HD3 -0.01 -0.06 -0.22 -0.04 1.68 1.34 3kfdC1 LYS 110 HE2 0.01 0.14 -0.07 -0.04 2.99 3.04 3kfdC1 LYS 110 HE3 0.01 -0.12 -0.08 -0.04 2.99 2.77 3kfdC1 CYS 111 H -0.07 0.61 0.27 -0.55 8.50 8.77 3kfdC1 CYS 111 HA 0.04 0.17 0.61 -0.75 4.58 4.64 3kfdC1 CYS 111 HB2 -0.00 0.17 0.14 -0.04 2.97 3.23 3kfdC1 CYS 111 HB3 0.06 -0.08 -0.07 -0.04 2.97 2.83 3kfdC1 SER 112 H 0.04 0.62 0.28 -0.55 8.46 8.85 3kfdC1 SER 112 HA 0.05 0.02 0.37 -0.75 4.49 4.18 3kfdC1 SER 112 HB2 0.06 -0.06 0.08 -0.04 3.95 4.00 3kfdC1 SER 112 HB3 0.03 0.04 -0.16 -0.04 3.93 3.80