============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 2 0.900 -112.660 44.204 31.046 -99.200 -91.000 HIS 8 0.900 -95.815 44.427 35.308 -99.200 -91.000 TYR 10 0.840 -103.226 36.487 33.550 -99.200 -91.000 TYR 11 0.840 -100.343 40.060 26.929 -99.200 -91.000 PHE 16 1.000 -91.978 25.169 23.781 -99.200 -91.000 TYR 18 0.840 -93.422 20.737 19.991 -99.200 -91.000 TYR 28 0.840 -114.628 22.490 27.612 -99.200 -91.000 PHE 36 1.000 -99.721 17.405 18.778 -99.200 -91.000 HIS 43 0.900 -97.979 21.655 27.384 -99.200 -91.000 PHE 46 1.000 -109.424 24.754 25.882 -99.200 -91.000 TYR 55 0.840 -106.899 23.352 9.487 -99.200 -91.000 PHE 65 1.000 -96.035 33.068 20.797 -99.200 -91.000 PHE 98 1.000 -93.606 55.292 13.550 -99.200 -91.000 PHE 114 1.000 -92.672 42.175 17.126 -99.200 -91.000 PHE 128 1.000 -96.632 36.290 25.600 -99.200 -91.000 TYR 138 0.840 -91.155 51.819 24.237 -99.200 -91.000 TYR 141 0.840 -100.672 45.640 30.716 -99.200 -91.000 TYR 147 0.840 -107.228 52.398 31.612 -99.200 -91.000 PHE 170 1.000 -113.406 35.035 23.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3klsX1 LEU 40 HA 0.07 0.00 0.21 -0.75 4.35 3.88 3klsX1 LEU 40 HB2 -0.16 -0.12 -0.04 -0.04 1.64 1.28 3klsX1 LEU 40 HB3 -0.07 0.05 -0.04 -0.04 1.64 1.54 3klsX1 LEU 40 HG -0.06 -0.06 -0.00 -0.04 1.64 1.48 3klsX1 LEU 40 HD13 -0.10 0.01 -0.03 -0.04 0.93 0.76 3klsX1 LEU 40 HD23 -0.00 0.01 0.03 -0.04 0.89 0.88 3klsX1 HIS 41 H -0.35 -0.05 0.11 -0.55 8.41 7.58 3klsX1 HIS 41 HA 0.02 0.07 0.57 -0.75 4.63 4.53 3klsX1 HIS 41 HB2 0.03 0.05 -0.18 -0.04 3.26 3.13 3klsX1 HIS 41 HB3 0.06 0.00 0.03 -0.04 3.20 3.25 3klsX1 HIS 41 HD2 0.06 0.02 -0.07 -0.04 6.97 6.93 3klsX1 HIS 41 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 3klsX1 ASP 42 H 0.06 0.31 0.22 -0.55 8.40 8.45 3klsX1 ASP 42 HA 0.06 0.04 0.35 -0.75 4.63 4.32 3klsX1 ASP 42 HB2 0.04 0.61 0.56 -0.04 2.71 3.87 3klsX1 ASP 42 HB3 0.00 -0.17 -0.07 -0.04 2.70 2.42 3klsX1 ILE 43 H 0.02 0.14 0.18 -0.55 8.25 8.03 3klsX1 ILE 43 HA -0.04 0.25 0.90 -0.75 4.18 4.54 3klsX1 ILE 43 HB -0.00 0.01 0.03 -0.04 1.89 1.88 3klsX1 ILE 43 HG12 0.11 0.05 -0.19 -0.04 1.49 1.42 3klsX1 ILE 43 HG13 0.16 0.03 0.07 -0.04 1.21 1.43 3klsX1 ILE 43 HG23 0.03 0.01 0.02 -0.04 0.93 0.94 3klsX1 ILE 43 HD13 0.04 -0.06 -0.13 -0.04 0.88 0.69 3klsX1 ARG 44 H 0.01 0.04 0.10 -0.55 8.46 8.06 3klsX1 ARG 44 HA 0.02 0.19 0.42 -0.75 4.34 4.22 3klsX1 ARG 44 HB2 0.01 -0.07 0.16 -0.04 1.90 1.97 3klsX1 ARG 44 HB3 0.01 0.06 -0.03 -0.04 1.80 1.80 3klsX1 ARG 44 HG2 -0.01 0.06 0.04 -0.04 1.67 1.72 3klsX1 ARG 44 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 3klsX1 ARG 44 HD2 0.00 0.02 0.02 -0.04 3.22 3.23 3klsX1 ARG 44 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 3klsX1 ASP 45 H 0.01 0.04 -0.26 -0.55 8.40 7.65 3klsX1 ASP 45 HA 0.12 0.12 0.34 -0.75 4.63 4.45 3klsX1 ASP 45 HB2 0.00 0.01 -0.06 -0.04 2.71 2.63 3klsX1 ASP 45 HB3 0.34 0.04 -0.08 -0.04 2.70 2.96 3klsX1 LEU 46 H -0.18 0.22 -0.28 -0.55 8.37 7.59 3klsX1 LEU 46 HA -0.25 -0.02 0.33 -0.75 4.35 3.65 3klsX1 LEU 46 HB2 -1.54 0.13 0.06 -0.04 1.64 0.25 3klsX1 LEU 46 HB3 -1.07 -0.00 0.11 -0.04 1.64 0.63 3klsX1 LEU 46 HG -0.25 0.49 0.23 -0.04 1.64 2.07 3klsX1 LEU 46 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 3klsX1 LEU 46 HD23 -0.22 -0.08 -0.05 -0.04 0.89 0.49 3klsX1 HIS 47 H -0.01 0.25 -0.72 -0.55 8.41 7.38 3klsX1 HIS 47 HA 0.15 0.12 0.70 -0.75 4.63 4.85 3klsX1 HIS 47 HB2 0.08 0.12 0.18 -0.04 3.26 3.60 3klsX1 HIS 47 HB3 0.02 0.07 0.09 -0.04 3.20 3.34 3klsX1 HIS 47 HD2 0.06 -0.07 0.19 -0.04 6.97 7.11 3klsX1 HIS 47 HE1 0.06 -0.07 -0.03 -0.04 7.75 7.67 3klsX1 ARG 48 H 0.11 0.53 -0.07 -0.55 8.46 8.47 3klsX1 ARG 48 HA 0.07 0.20 0.82 -0.75 4.34 4.67 3klsX1 ARG 48 HB2 -0.15 0.02 0.13 -0.04 1.90 1.86 3klsX1 ARG 48 HB3 -0.13 -0.03 0.04 -0.04 1.80 1.63 3klsX1 ARG 48 HG2 -0.03 0.01 -0.06 -0.04 1.67 1.55 3klsX1 ARG 48 HG3 0.01 0.25 0.04 -0.04 1.67 1.93 3klsX1 ARG 48 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 3klsX1 ARG 48 HD3 -0.03 -0.04 -0.09 -0.04 3.22 3.02 3klsX1 TYR 49 H 0.22 0.34 0.10 -0.55 8.29 8.40 3klsX1 TYR 49 HA 0.00 0.15 0.55 -0.75 4.56 4.50 3klsX1 TYR 49 HB2 -0.28 -0.02 0.06 -0.04 3.06 2.77 3klsX1 TYR 49 HB3 -0.18 0.03 0.01 -0.04 2.98 2.80 3klsX1 TYR 49 HD2 -0.09 0.29 0.01 -0.04 7.15 7.31 3klsX1 TYR 49 HE2 -0.06 0.00 0.00 -0.04 6.85 6.75 3klsX1 TYR 50 H 0.15 0.21 -0.21 -0.55 8.29 7.89 3klsX1 TYR 50 HA -0.06 0.13 0.56 -0.75 4.56 4.44 3klsX1 TYR 50 HB2 0.07 0.22 0.04 -0.04 3.06 3.35 3klsX1 TYR 50 HB3 -0.13 0.00 -0.04 -0.04 2.98 2.77 3klsX1 TYR 50 HD2 -0.01 0.09 0.01 -0.04 7.15 7.20 3klsX1 TYR 50 HE2 0.29 -0.03 -0.06 -0.04 6.85 7.01 3klsX1 SER 51 H 0.15 0.09 -0.65 -0.55 8.46 7.50 3klsX1 SER 51 HA 0.06 0.15 0.72 -0.75 4.49 4.67 3klsX1 SER 51 HB2 0.11 -0.06 0.09 -0.04 3.95 4.05 3klsX1 SER 51 HB3 0.13 0.03 0.04 -0.04 3.93 4.10 3klsX1 SER 52 H 0.22 0.10 -0.54 -0.55 8.46 7.70 3klsX1 SER 52 HA 0.10 0.03 0.19 -0.75 4.49 4.05 3klsX1 SER 52 HB2 0.12 -0.11 0.07 -0.04 3.95 3.99 3klsX1 SER 52 HB3 0.11 0.06 0.11 -0.04 3.93 4.17 3klsX1 GLU 53 H 0.08 0.09 0.11 -0.55 8.60 8.33 3klsX1 GLU 53 HA 0.12 0.14 0.83 -0.75 4.29 4.62 3klsX1 GLU 53 HB2 0.03 -0.06 0.19 -0.04 2.09 2.21 3klsX1 GLU 53 HB3 0.04 0.06 0.03 -0.04 1.99 2.08 3klsX1 GLU 53 HG2 0.05 -0.00 -0.00 -0.04 2.34 2.35 3klsX1 GLU 53 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 3klsX1 SER 54 H 0.15 0.20 0.11 -0.55 8.46 8.38 3klsX1 SER 54 HA -0.30 0.04 0.61 -0.75 4.49 4.08 3klsX1 SER 54 HB2 -0.25 0.02 -0.01 -0.04 3.95 3.67 3klsX1 SER 54 HB3 0.17 0.02 0.04 -0.04 3.93 4.12 3klsX1 PHE 55 H -0.44 0.25 -0.02 -0.55 8.34 7.57 3klsX1 PHE 55 HA -0.15 0.09 0.59 -0.75 4.62 4.40 3klsX1 PHE 55 HB2 -0.15 0.06 -0.21 -0.04 3.15 2.82 3klsX1 PHE 55 HB3 -0.22 0.30 0.06 -0.04 3.06 3.16 3klsX1 PHE 55 HD2 -0.12 0.00 -0.04 -0.04 7.28 7.09 3klsX1 PHE 55 HE2 -0.25 -0.05 -0.02 -0.04 7.38 7.02 3klsX1 PHE 55 HZ -0.38 -0.00 0.05 -0.04 7.32 6.94 3klsX1 GLU 56 H -1.31 0.32 0.20 -0.55 8.60 7.26 3klsX1 GLU 56 HA -0.12 0.11 0.93 -0.75 4.29 4.45 3klsX1 GLU 56 HB2 0.03 0.02 -0.22 -0.04 2.09 1.88 3klsX1 GLU 56 HB3 -0.19 0.03 -0.03 -0.04 1.99 1.76 3klsX1 GLU 56 HG2 0.08 -0.06 -0.22 -0.04 2.34 2.10 3klsX1 GLU 56 HG3 0.11 -0.02 -0.09 -0.04 2.34 2.30 3klsX1 TYR 57 H 0.04 0.30 0.24 -0.55 8.29 8.31 3klsX1 TYR 57 HA -0.13 0.22 0.93 -0.75 4.56 4.83 3klsX1 TYR 57 HB2 0.10 -0.00 -0.18 -0.04 3.06 2.93 3klsX1 TYR 57 HB3 -0.07 -0.04 -0.02 -0.04 2.98 2.81 3klsX1 TYR 57 HD2 0.05 -0.41 0.14 -0.04 7.15 6.90 3klsX1 TYR 57 HE2 0.07 -0.04 0.06 -0.04 6.85 6.90 3klsX1 SER 58 H 0.67 0.33 0.23 -0.55 8.46 9.15 3klsX1 SER 58 HA -0.06 0.52 0.71 -0.75 4.49 4.90 3klsX1 SER 58 HB2 0.00 -0.06 0.02 -0.04 3.95 3.88 3klsX1 SER 58 HB3 0.02 0.01 -0.16 -0.04 3.93 3.77 3klsX1 ASN 59 H -0.05 0.27 -0.01 -0.55 8.53 8.19 3klsX1 ASN 59 HA -0.04 0.05 0.32 -0.75 4.76 4.34 3klsX1 ASN 59 HB2 -0.00 0.26 0.18 -0.04 2.88 3.27 3klsX1 ASN 59 HB3 -0.00 -0.01 0.23 -0.04 2.79 2.96 3klsX1 ASN 59 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 3klsX1 ASN 59 HD22 0.02 0.01 0.03 -0.04 7.74 7.77 3klsX1 VAL 60 H -0.28 0.10 -0.54 -0.55 8.24 6.98 3klsX1 VAL 60 HA -0.30 0.20 0.76 -0.75 4.13 4.04 3klsX1 VAL 60 HB -2.73 0.01 -0.15 -0.04 2.12 -0.79 3klsX1 VAL 60 HG13 -1.13 0.05 -0.16 -0.04 0.97 -0.31 3klsX1 VAL 60 HG23 -0.50 -0.02 -0.11 -0.04 0.95 0.28 3klsX1 SER 61 H 0.29 0.29 0.18 -0.55 8.46 8.68 3klsX1 SER 61 HA 0.15 0.21 0.90 -0.75 4.49 4.99 3klsX1 SER 61 HB2 0.06 -0.40 0.10 -0.04 3.95 3.68 3klsX1 SER 61 HB3 0.10 0.02 0.16 -0.04 3.93 4.17 3klsX1 GLY 62 H 0.15 0.35 0.34 -0.55 8.43 8.72 3klsX1 GLY 62 HA2 -0.09 0.21 0.89 -0.51 4.01 4.51 3klsX1 GLY 62 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 3klsX1 LYS 63 H -0.06 0.22 0.16 -0.55 8.42 8.19 3klsX1 LYS 63 HA 0.02 0.17 1.10 -0.75 4.32 4.85 3klsX1 LYS 63 HB2 -0.00 0.10 0.04 -0.04 1.87 1.96 3klsX1 LYS 63 HB3 -0.00 0.01 -0.06 -0.04 1.79 1.70 3klsX1 LYS 63 HG2 -0.05 -0.10 0.09 -0.04 1.46 1.36 3klsX1 LYS 63 HG3 -0.04 0.05 0.15 -0.04 1.46 1.58 3klsX1 LYS 63 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 3klsX1 LYS 63 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3klsX1 LYS 63 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 3klsX1 LYS 63 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 3klsX1 VAL 64 H 0.02 0.38 0.14 -0.55 8.24 8.23 3klsX1 VAL 64 HA 0.00 -0.09 0.20 -0.75 4.13 3.49 3klsX1 VAL 64 HB 0.03 -0.07 -0.20 -0.04 2.12 1.84 3klsX1 VAL 64 HG13 0.02 0.08 0.12 -0.04 0.97 1.15 3klsX1 VAL 64 HG23 0.01 -0.04 -0.08 -0.04 0.95 0.80 3klsX1 GLU 65 H -0.02 0.37 0.27 -0.55 8.60 8.67 3klsX1 GLU 65 HA -0.01 0.10 0.19 -0.75 4.29 3.81 3klsX1 GLU 65 HB2 -0.01 -0.06 -0.16 -0.04 2.09 1.81 3klsX1 GLU 65 HB3 -0.01 0.02 0.11 -0.04 1.99 2.06 3klsX1 GLU 65 HG2 -0.03 -0.06 -0.05 -0.04 2.34 2.16 3klsX1 GLU 65 HG3 -0.02 0.11 -0.01 -0.04 2.34 2.37 3klsX1 ASN 66 H -0.01 0.21 -0.02 -0.55 8.53 8.16 3klsX1 ASN 66 HA -0.01 -0.08 0.64 -0.75 4.76 4.56 3klsX1 ASN 66 HB2 -0.03 0.15 -0.36 -0.04 2.88 2.59 3klsX1 ASN 66 HB3 -0.01 0.01 -0.72 -0.04 2.79 2.03 3klsX1 ASN 66 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 3klsX1 ASN 66 HD22 -0.03 0.11 -0.11 -0.04 7.74 7.67 3klsX1 TYR 67 H 0.07 0.20 -0.16 -0.55 8.29 7.86 3klsX1 TYR 67 HA -0.03 0.10 0.47 -0.75 4.56 4.35 3klsX1 TYR 67 HB2 -0.06 0.03 0.07 -0.04 3.06 3.07 3klsX1 TYR 67 HB3 -0.14 0.07 0.19 -0.04 2.98 3.07 3klsX1 TYR 67 HD2 0.06 0.08 0.00 -0.04 7.15 7.25 3klsX1 TYR 67 HE2 0.13 0.01 -0.01 -0.04 6.85 6.94 3klsX1 ASN 68 H -1.02 -0.00 0.01 -0.55 8.53 6.97 3klsX1 ASN 68 HA -0.34 0.35 0.77 -0.75 4.76 4.79 3klsX1 ASN 68 HB2 -0.33 0.06 0.07 -0.04 2.88 2.64 3klsX1 ASN 68 HB3 -0.89 0.05 0.03 -0.04 2.79 1.95 3klsX1 ASN 68 HD21 0.05 0.00 0.05 -0.04 7.03 7.09 3klsX1 ASN 68 HD22 -0.14 0.07 0.03 -0.04 7.74 7.65 3klsX1 GLY 69 H -0.19 0.07 0.13 -0.55 8.43 7.89 3klsX1 GLY 69 HA2 -0.06 0.09 0.22 -0.51 4.01 3.75 3klsX1 GLY 69 HA3 -0.02 -0.00 0.35 -0.51 4.01 3.83 3klsX1 SER 70 H -0.00 -0.18 0.04 -0.55 8.46 7.77 3klsX1 SER 70 HA 0.00 0.23 0.81 -0.75 4.49 4.78 3klsX1 SER 70 HB2 0.05 -0.05 -0.08 -0.04 3.95 3.83 3klsX1 SER 70 HB3 0.03 0.00 0.00 -0.04 3.93 3.92 3klsX1 ASN 71 H 0.02 -0.04 0.17 -0.55 8.53 8.14 3klsX1 ASN 71 HA -0.00 0.17 0.54 -0.75 4.76 4.72 3klsX1 ASN 71 HB2 0.05 -0.02 -0.55 -0.04 2.88 2.32 3klsX1 ASN 71 HB3 0.02 -0.08 -0.01 -0.04 2.79 2.68 3klsX1 ASN 71 HD21 0.03 0.04 0.05 -0.04 7.03 7.10 3klsX1 ASN 71 HD22 0.00 -0.01 0.14 -0.04 7.74 7.83 3klsX1 VAL 72 H -0.05 0.28 0.26 -0.55 8.24 8.18 3klsX1 VAL 72 HA -0.39 0.01 0.47 -0.75 4.13 3.47 3klsX1 VAL 72 HB -0.08 -0.25 0.00 -0.04 2.12 1.76 3klsX1 VAL 72 HG13 -0.18 0.01 -0.12 -0.04 0.97 0.64 3klsX1 VAL 72 HG23 -0.85 0.04 0.24 -0.04 0.95 0.34 3klsX1 VAL 73 H -0.19 0.13 0.31 -0.55 8.24 7.94 3klsX1 VAL 73 HA -0.04 0.26 0.90 -0.75 4.13 4.49 3klsX1 VAL 73 HB 0.02 0.02 0.05 -0.04 2.12 2.17 3klsX1 VAL 73 HG13 0.00 0.09 -0.20 -0.04 0.97 0.83 3klsX1 VAL 73 HG23 0.12 -0.06 -0.09 -0.04 0.95 0.88 3klsX1 ARG 74 H 0.00 0.28 0.15 -0.55 8.46 8.34 3klsX1 ARG 74 HA 0.08 0.05 0.15 -0.75 4.34 3.86 3klsX1 ARG 74 HB2 -0.01 0.12 0.09 -0.04 1.90 2.06 3klsX1 ARG 74 HB3 -0.03 0.14 -0.04 -0.04 1.80 1.83 3klsX1 ARG 74 HG2 -0.10 -0.07 -0.12 -0.04 1.67 1.35 3klsX1 ARG 74 HG3 -0.14 -0.03 -0.29 -0.04 1.67 1.18 3klsX1 ARG 74 HD2 -0.08 -0.00 -0.08 -0.04 3.22 3.02 3klsX1 ARG 74 HD3 -0.05 0.02 -0.08 -0.04 3.22 3.06 3klsX1 PHE 75 H 0.15 0.26 -0.02 -0.55 8.34 8.18 3klsX1 PHE 75 HA -0.00 0.12 0.48 -0.75 4.62 4.47 3klsX1 PHE 75 HB2 0.02 -0.08 -0.36 -0.04 3.15 2.69 3klsX1 PHE 75 HB3 0.01 0.03 -0.23 -0.04 3.06 2.83 3klsX1 PHE 75 HD2 -0.06 -0.05 -0.18 -0.04 7.28 6.96 3klsX1 PHE 75 HE2 -0.07 -0.02 -0.17 -0.04 7.38 7.07 3klsX1 PHE 75 HZ -0.06 -0.04 -0.41 -0.04 7.32 6.76 3klsX1 ASN 76 H 0.11 0.22 0.09 -0.55 8.53 8.40 3klsX1 ASN 76 HA 0.08 0.28 0.90 -0.75 4.76 5.26 3klsX1 ASN 76 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 3klsX1 ASN 76 HB3 0.07 0.01 0.25 -0.04 2.79 3.07 3klsX1 ASN 76 HD21 0.03 0.03 -0.06 -0.04 7.03 6.99 3klsX1 ASN 76 HD22 0.07 -0.18 -0.22 -0.04 7.74 7.36 3klsX1 PRO 77 HA 0.55 0.12 0.31 -0.51 4.44 4.91 3klsX1 PRO 77 HB2 0.14 0.08 -0.02 -0.04 2.28 2.44 3klsX1 PRO 77 HB3 0.41 0.04 0.02 -0.04 2.02 2.45 3klsX1 PRO 77 HG2 0.05 -0.31 0.03 -0.04 2.03 1.75 3klsX1 PRO 77 HG3 0.19 0.07 -0.04 -0.04 2.03 2.21 3klsX1 PRO 77 HD2 0.06 0.32 0.20 -0.04 3.68 4.22 3klsX1 PRO 77 HD3 0.30 0.33 0.05 -0.04 3.65 4.29 3klsX1 LYS 78 H 0.10 0.06 -0.28 -0.55 8.42 7.75 3klsX1 LYS 78 HA 0.07 0.05 0.24 -0.75 4.32 3.92 3klsX1 LYS 78 HB2 0.05 -0.04 0.22 -0.04 1.87 2.06 3klsX1 LYS 78 HB3 0.11 0.05 0.12 -0.04 1.79 2.03 3klsX1 LYS 78 HG2 0.04 -0.05 0.12 -0.04 1.46 1.53 3klsX1 LYS 78 HG3 0.04 0.17 0.00 -0.04 1.46 1.63 3klsX1 LYS 78 HD2 0.01 0.01 -0.51 -0.04 1.69 1.16 3klsX1 LYS 78 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.61 3klsX1 LYS 78 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 3klsX1 LYS 78 HE3 -0.04 -0.04 -0.21 -0.04 2.99 2.67 3klsX1 ASP 79 H 0.01 -0.23 0.09 -0.55 8.40 7.72 3klsX1 ASP 79 HA -0.01 0.19 0.77 -0.75 4.63 4.83 3klsX1 ASP 79 HB2 -0.02 0.04 -0.32 -0.04 2.71 2.38 3klsX1 ASP 79 HB3 -0.04 -0.02 -0.10 -0.04 2.70 2.49 3klsX1 GLN 80 H -0.04 -0.15 0.14 -0.55 8.47 7.87 3klsX1 GLN 80 HA -0.07 0.19 0.50 -0.75 4.36 4.22 3klsX1 GLN 80 HB2 -0.17 -0.07 0.17 -0.04 2.15 2.04 3klsX1 GLN 80 HB3 -0.12 0.24 -0.06 -0.04 2.02 2.04 3klsX1 GLN 80 HG2 -0.53 -0.05 -0.19 -0.04 2.40 1.59 3klsX1 GLN 80 HG3 -0.54 0.00 -0.36 -0.04 2.39 1.46 3klsX1 GLN 80 HE21 0.01 0.04 -0.10 -0.04 6.97 6.87 3klsX1 GLN 80 HE22 -0.13 0.00 -0.13 -0.04 7.69 7.39 3klsX1 ASN 81 H -0.19 0.21 0.05 -0.55 8.53 8.05 3klsX1 ASN 81 HA -0.04 0.19 0.74 -0.75 4.76 4.90 3klsX1 ASN 81 HB2 -0.05 -0.03 0.05 -0.04 2.88 2.80 3klsX1 ASN 81 HB3 -0.03 0.05 0.01 -0.04 2.79 2.77 3klsX1 ASN 81 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 3klsX1 ASN 81 HD22 -0.02 -0.06 -0.17 -0.04 7.74 7.45 3klsX1 HIS 82 H 0.10 0.59 0.26 -0.55 8.41 8.82 3klsX1 HIS 82 HA 0.03 -0.01 0.41 -0.75 4.63 4.31 3klsX1 HIS 82 HB2 0.10 0.02 0.12 -0.04 3.26 3.47 3klsX1 HIS 82 HB3 0.07 0.02 0.27 -0.04 3.20 3.51 3klsX1 HIS 82 HD2 0.07 0.02 -0.00 -0.04 6.97 7.01 3klsX1 HIS 82 HE1 -0.08 0.22 0.01 -0.04 7.75 7.86 3klsX1 GLN 83 H 0.22 0.45 0.23 -0.55 8.47 8.83 3klsX1 GLN 83 HA 0.09 0.25 0.55 -0.75 4.36 4.49 3klsX1 GLN 83 HB2 0.09 0.10 -0.17 -0.04 2.15 2.13 3klsX1 GLN 83 HB3 0.20 -0.06 -0.15 -0.04 2.02 1.97 3klsX1 GLN 83 HG2 0.10 -0.13 -0.09 -0.04 2.40 2.24 3klsX1 GLN 83 HG3 -0.08 0.30 0.20 -0.04 2.39 2.78 3klsX1 GLN 83 HE21 0.11 0.00 -0.07 -0.04 6.97 6.97 3klsX1 GLN 83 HE22 0.15 -0.03 -0.14 -0.04 7.69 7.63 3klsX1 LEU 84 H 0.01 0.22 0.05 -0.55 8.37 8.11 3klsX1 LEU 84 HA 0.21 0.16 0.76 -0.75 4.35 4.73 3klsX1 LEU 84 HB2 0.10 0.13 -0.27 -0.04 1.64 1.56 3klsX1 LEU 84 HB3 0.09 -0.09 -0.15 -0.04 1.64 1.45 3klsX1 LEU 84 HG 0.07 -0.10 -0.44 -0.04 1.64 1.13 3klsX1 LEU 84 HD13 0.10 0.02 -0.18 -0.04 0.93 0.83 3klsX1 LEU 84 HD23 0.04 0.00 -0.21 -0.04 0.89 0.68 3klsX1 PHE 85 H 0.41 0.68 0.25 -0.55 8.34 9.12 3klsX1 PHE 85 HA 0.06 0.10 0.88 -0.75 4.62 4.91 3klsX1 PHE 85 HB2 0.05 0.13 0.23 -0.04 3.15 3.52 3klsX1 PHE 85 HB3 0.07 0.00 -0.04 -0.04 3.06 3.06 3klsX1 PHE 85 HD2 0.06 -0.05 -0.04 -0.04 7.28 7.21 3klsX1 PHE 85 HE2 -0.10 -0.00 -0.03 -0.04 7.38 7.20 3klsX1 PHE 85 HZ -0.26 0.04 -0.02 -0.04 7.32 7.04 3klsX1 LEU 86 H 0.07 0.21 0.04 -0.55 8.37 8.14 3klsX1 LEU 86 HA 0.10 -0.01 0.71 -0.75 4.35 4.40 3klsX1 LEU 86 HB2 0.05 0.03 0.00 -0.04 1.64 1.68 3klsX1 LEU 86 HB3 0.07 0.07 0.04 -0.04 1.64 1.77 3klsX1 LEU 86 HG 0.08 -0.10 -0.08 -0.04 1.64 1.50 3klsX1 LEU 86 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 3klsX1 LEU 86 HD23 0.04 0.06 -0.04 -0.04 0.89 0.91 3klsX1 LEU 87 H 0.12 0.01 0.13 -0.55 8.37 8.09 3klsX1 LEU 87 HA 0.11 0.13 0.31 -0.75 4.35 4.15 3klsX1 LEU 87 HB2 0.16 -0.01 0.14 -0.04 1.64 1.89 3klsX1 LEU 87 HB3 0.15 0.14 -0.01 -0.04 1.64 1.88 3klsX1 LEU 87 HG 0.20 0.02 -0.37 -0.04 1.64 1.45 3klsX1 LEU 87 HD13 0.32 -0.00 -0.24 -0.04 0.93 0.96 3klsX1 LEU 87 HD23 0.19 0.00 -0.14 -0.04 0.89 0.90 3klsX1 GLY 88 H 0.09 -0.03 0.17 -0.55 8.43 8.11 3klsX1 GLY 88 HA2 0.06 0.60 0.96 -0.51 4.01 5.12 3klsX1 GLY 88 HA3 0.06 -0.12 0.44 -0.51 4.01 3.88 3klsX1 LYS 89 H 0.03 0.25 0.22 -0.55 8.42 8.36 3klsX1 LYS 89 HA 0.03 0.14 0.41 -0.75 4.32 4.15 3klsX1 LYS 89 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 3klsX1 LYS 89 HB3 0.02 -0.02 0.08 -0.04 1.79 1.82 3klsX1 LYS 89 HG2 0.01 0.04 0.03 -0.04 1.46 1.49 3klsX1 LYS 89 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 3klsX1 LYS 89 HD2 0.02 -0.04 0.14 -0.04 1.69 1.77 3klsX1 LYS 89 HD3 0.02 0.02 0.05 -0.04 1.68 1.72 3klsX1 LYS 89 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 3klsX1 LYS 89 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 3klsX1 ASP 90 H 0.05 -0.04 -0.50 -0.55 8.40 7.36 3klsX1 ASP 90 HA 0.06 0.20 0.56 -0.75 4.63 4.70 3klsX1 ASP 90 HB2 0.06 -0.06 -0.12 -0.04 2.71 2.56 3klsX1 ASP 90 HB3 0.11 0.08 -0.03 -0.04 2.70 2.82 3klsX1 LYS 91 H 0.08 0.57 -0.32 -0.55 8.42 8.19 3klsX1 LYS 91 HA 0.14 0.17 0.51 -0.75 4.32 4.39 3klsX1 LYS 91 HB2 0.09 -0.31 -0.05 -0.04 1.87 1.56 3klsX1 LYS 91 HB3 0.08 0.21 -0.10 -0.04 1.79 1.93 3klsX1 LYS 91 HG2 0.09 -0.01 -0.30 -0.04 1.46 1.20 3klsX1 LYS 91 HG3 0.08 -0.04 -0.21 -0.04 1.46 1.25 3klsX1 LYS 91 HD2 0.07 0.24 -0.26 -0.04 1.69 1.70 3klsX1 LYS 91 HD3 0.08 -0.14 -0.35 -0.04 1.68 1.23 3klsX1 LYS 91 HE2 0.05 0.02 -0.22 -0.04 2.99 2.81 3klsX1 LYS 91 HE3 0.05 -0.02 -0.18 -0.04 2.99 2.79 3klsX1 GLU 92 H 0.06 0.25 -0.22 -0.55 8.60 8.14 3klsX1 GLU 92 HA 0.04 0.10 0.39 -0.75 4.29 4.07 3klsX1 GLU 92 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 3klsX1 GLU 92 HB3 0.03 0.10 -0.01 -0.04 1.99 2.06 3klsX1 GLU 92 HG2 0.02 -0.00 0.02 -0.04 2.34 2.33 3klsX1 GLU 92 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 3klsX1 GLN 93 H 0.06 0.07 -0.98 -0.55 8.47 7.07 3klsX1 GLN 93 HA -0.05 0.17 0.75 -0.75 4.36 4.48 3klsX1 GLN 93 HB2 0.02 0.14 -0.01 -0.04 2.15 2.26 3klsX1 GLN 93 HB3 -0.09 -0.01 0.13 -0.04 2.02 2.00 3klsX1 GLN 93 HG2 -0.01 0.03 -0.08 -0.04 2.40 2.29 3klsX1 GLN 93 HG3 0.02 -0.03 -0.15 -0.04 2.39 2.19 3klsX1 GLN 93 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 3klsX1 GLN 93 HE22 0.01 0.02 -0.03 -0.04 7.69 7.64 3klsX1 TYR 94 H 0.10 0.69 -0.35 -0.55 8.29 8.18 3klsX1 TYR 94 HA 0.02 0.10 0.80 -0.75 4.56 4.72 3klsX1 TYR 94 HB2 0.02 0.09 0.01 -0.04 3.06 3.14 3klsX1 TYR 94 HB3 0.03 -0.09 0.22 -0.04 2.98 3.10 3klsX1 TYR 94 HD2 0.02 -0.07 0.04 -0.04 7.15 7.10 3klsX1 TYR 94 HE2 0.01 -0.02 0.05 -0.04 6.85 6.86 3klsX1 LYS 95 H 0.06 0.20 -0.02 -0.55 8.42 8.10 3klsX1 LYS 95 HA 0.07 0.11 0.69 -0.75 4.32 4.44 3klsX1 LYS 95 HB2 0.03 -0.00 0.05 -0.04 1.87 1.90 3klsX1 LYS 95 HB3 0.03 0.03 0.13 -0.04 1.79 1.93 3klsX1 LYS 95 HG2 0.04 0.05 0.03 -0.04 1.46 1.54 3klsX1 LYS 95 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.45 3klsX1 LYS 95 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 3klsX1 LYS 95 HD3 0.02 0.04 0.06 -0.04 1.68 1.76 3klsX1 LYS 95 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 3klsX1 LYS 95 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 3klsX1 GLU 96 H 0.11 -0.02 -0.41 -0.55 8.60 7.73 3klsX1 GLU 96 HA 0.04 0.13 0.53 -0.75 4.29 4.25 3klsX1 GLU 96 HB2 0.05 0.02 -0.00 -0.04 2.09 2.12 3klsX1 GLU 96 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 3klsX1 GLU 96 HG2 0.18 -0.15 0.12 -0.04 2.34 2.45 3klsX1 GLU 96 HG3 0.19 0.13 0.01 -0.04 2.34 2.63 3klsX1 GLY 97 H 0.24 0.18 0.01 -0.55 8.43 8.32 3klsX1 GLY 97 HA2 0.07 -0.06 0.21 -0.51 4.01 3.72 3klsX1 GLY 97 HA3 0.07 0.29 0.68 -0.51 4.01 4.54 3klsX1 LEU 98 H 0.06 0.14 0.11 -0.55 8.37 8.13 3klsX1 LEU 98 HA -0.14 0.17 0.88 -0.75 4.35 4.51 3klsX1 LEU 98 HB2 0.09 -0.13 0.13 -0.04 1.64 1.70 3klsX1 LEU 98 HB3 -0.04 0.12 -0.05 -0.04 1.64 1.62 3klsX1 LEU 98 HG -0.01 -0.06 -0.10 -0.04 1.64 1.43 3klsX1 LEU 98 HD13 -0.04 -0.00 -0.14 -0.04 0.93 0.70 3klsX1 LEU 98 HD23 -0.23 0.02 -0.10 -0.04 0.89 0.54 3klsX1 GLN 99 H -0.01 0.23 0.14 -0.55 8.47 8.29 3klsX1 GLN 99 HA 0.04 0.10 0.86 -0.75 4.36 4.61 3klsX1 GLN 99 HB2 0.06 0.04 0.12 -0.04 2.15 2.33 3klsX1 GLN 99 HB3 0.04 0.01 0.02 -0.04 2.02 2.05 3klsX1 GLN 99 HG2 0.07 0.01 -0.02 -0.04 2.40 2.42 3klsX1 GLN 99 HG3 0.08 0.03 -0.16 -0.04 2.39 2.30 3klsX1 GLN 99 HE21 0.24 0.01 -0.01 -0.04 6.97 7.17 3klsX1 GLN 99 HE22 0.12 -0.00 -0.07 -0.04 7.69 7.69 3klsX1 GLY 100 H 0.02 0.09 -0.20 -0.55 8.43 7.79 3klsX1 GLY 100 HA2 -0.08 0.07 -0.24 -0.51 4.01 3.25 3klsX1 GLY 100 HA3 -0.03 -0.05 0.16 -0.51 4.01 3.58 3klsX1 GLN 101 H -0.10 0.08 -0.13 -0.55 8.47 7.77 3klsX1 GLN 101 HA -0.04 0.41 0.99 -0.75 4.36 4.96 3klsX1 GLN 101 HB2 -0.10 -0.17 0.02 -0.04 2.15 1.85 3klsX1 GLN 101 HB3 -0.06 0.17 0.29 -0.04 2.02 2.37 3klsX1 GLN 101 HG2 -0.10 -0.11 0.08 -0.04 2.40 2.23 3klsX1 GLN 101 HG3 -0.05 0.32 0.20 -0.04 2.39 2.82 3klsX1 GLN 101 HE21 -0.31 -0.23 0.19 -0.04 6.97 6.58 3klsX1 GLN 101 HE22 -0.17 0.04 0.08 -0.04 7.69 7.60 3klsX1 ASN 102 H -0.03 0.34 0.02 -0.55 8.53 8.31 3klsX1 ASN 102 HA -0.01 0.45 1.11 -0.75 4.76 5.55 3klsX1 ASN 102 HB2 0.00 -0.16 0.07 -0.04 2.88 2.76 3klsX1 ASN 102 HB3 0.02 0.03 -0.01 -0.04 2.79 2.78 3klsX1 ASN 102 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.90 3klsX1 ASN 102 HD22 0.01 0.19 -0.09 -0.04 7.74 7.81 3klsX1 VAL 103 H 0.01 0.67 0.24 -0.55 8.24 8.62 3klsX1 VAL 103 HA 0.04 0.22 0.88 -0.75 4.13 4.52 3klsX1 VAL 103 HB -0.02 -0.03 0.02 -0.04 2.12 2.05 3klsX1 VAL 103 HG13 0.02 0.01 -0.34 -0.04 0.97 0.61 3klsX1 VAL 103 HG23 -0.06 -0.01 -0.33 -0.04 0.95 0.51 3klsX1 PHE 104 H 0.19 0.61 0.13 -0.55 8.34 8.71 3klsX1 PHE 104 HA -0.04 0.09 0.71 -0.75 4.62 4.62 3klsX1 PHE 104 HB2 -0.01 -0.00 0.24 -0.04 3.15 3.33 3klsX1 PHE 104 HB3 -0.02 -0.11 0.34 -0.04 3.06 3.24 3klsX1 PHE 104 HD2 -0.05 -0.04 0.00 -0.04 7.28 7.15 3klsX1 PHE 104 HE2 -0.10 0.03 -0.07 -0.04 7.38 7.19 3klsX1 PHE 104 HZ 0.13 0.05 -0.05 -0.04 7.32 7.41 3klsX1 VAL 105 H -0.07 0.28 0.19 -0.55 8.24 8.09 3klsX1 VAL 105 HA -0.08 0.07 0.45 -0.75 4.13 3.81 3klsX1 VAL 105 HB 0.00 -0.06 -0.09 -0.04 2.12 1.94 3klsX1 VAL 105 HG13 0.27 0.00 -0.09 -0.04 0.97 1.12 3klsX1 VAL 105 HG23 -0.19 -0.00 -0.16 -0.04 0.95 0.55 3klsX1 VAL 106 H -0.28 0.32 0.18 -0.55 8.24 7.91 3klsX1 VAL 106 HA -0.29 0.19 0.91 -0.75 4.13 4.19 3klsX1 VAL 106 HB -0.58 0.11 -0.02 -0.04 2.12 1.59 3klsX1 VAL 106 HG13 -1.23 -0.05 -0.08 -0.04 0.97 -0.43 3klsX1 VAL 106 HG23 -0.28 0.01 -0.11 -0.04 0.95 0.53 3klsX1 GLN 107 H -0.10 0.22 0.08 -0.55 8.47 8.12 3klsX1 GLN 107 HA -0.04 0.16 0.47 -0.75 4.36 4.19 3klsX1 GLN 107 HB2 -0.01 -0.02 -0.08 -0.04 2.15 2.00 3klsX1 GLN 107 HB3 -0.03 0.00 0.01 -0.04 2.02 1.96 3klsX1 GLN 107 HG2 -0.03 0.06 0.13 -0.04 2.40 2.51 3klsX1 GLN 107 HG3 -0.01 -0.00 -0.03 -0.04 2.39 2.31 3klsX1 GLN 107 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 3klsX1 GLN 107 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 3klsX1 GLU 108 H -0.01 0.53 0.37 -0.55 8.60 8.95 3klsX1 GLU 108 HA 0.10 0.18 0.85 -0.75 4.29 4.66 3klsX1 GLU 108 HB2 -0.03 -0.05 -0.06 -0.04 2.09 1.91 3klsX1 GLU 108 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 3klsX1 GLU 108 HG2 0.00 0.18 0.07 -0.04 2.34 2.54 3klsX1 GLU 108 HG3 -0.01 -0.16 -0.01 -0.04 2.34 2.12 3klsX1 LEU 109 H -0.01 0.33 0.30 -0.55 8.37 8.45 3klsX1 LEU 109 HA 0.00 0.14 0.41 -0.75 4.35 4.16 3klsX1 LEU 109 HB2 -0.05 -0.10 -0.10 -0.04 1.64 1.35 3klsX1 LEU 109 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 3klsX1 LEU 109 HG 0.04 0.22 -0.11 -0.04 1.64 1.75 3klsX1 LEU 109 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 3klsX1 LEU 109 HD23 0.03 0.00 0.10 -0.04 0.89 0.99 3klsX1 ILE 110 H -0.01 0.25 0.17 -0.55 8.25 8.12 3klsX1 ILE 110 HA 0.01 0.09 1.13 -0.75 4.18 4.66 3klsX1 ILE 110 HB -0.01 -0.03 -0.09 -0.04 1.89 1.72 3klsX1 ILE 110 HG12 0.01 0.08 -0.35 -0.04 1.49 1.20 3klsX1 ILE 110 HG13 -0.01 -0.11 -0.45 -0.04 1.21 0.60 3klsX1 ILE 110 HG23 0.01 0.12 -0.13 -0.04 0.93 0.88 3klsX1 ILE 110 HD13 -0.01 0.03 -0.12 -0.04 0.88 0.74 3klsX1 ASP 111 H 0.01 0.81 0.29 -0.55 8.40 8.96 3klsX1 ASP 111 HA -0.01 0.21 0.85 -0.75 4.63 4.92 3klsX1 ASP 111 HB2 0.00 0.00 0.02 -0.04 2.71 2.69 3klsX1 ASP 111 HB3 -0.01 -0.05 0.08 -0.04 2.70 2.68 3klsX1 PRO 112 HA -0.02 0.11 0.37 -0.51 4.44 4.39 3klsX1 PRO 112 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.26 3klsX1 PRO 112 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 3klsX1 PRO 112 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.07 3klsX1 PRO 112 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 3klsX1 PRO 112 HD2 -0.01 0.09 0.26 -0.04 3.68 3.98 3klsX1 PRO 112 HD3 -0.01 0.18 0.15 -0.04 3.65 3.92 3klsX1 ASN 113 H -0.02 0.05 -0.36 -0.55 8.53 7.66 3klsX1 ASN 113 HA -0.03 0.16 0.46 -0.75 4.76 4.60 3klsX1 ASN 113 HB2 -0.04 0.05 0.17 -0.04 2.88 3.01 3klsX1 ASN 113 HB3 -0.03 0.00 0.09 -0.04 2.79 2.81 3klsX1 ASN 113 HD21 -0.06 0.15 0.05 -0.04 7.03 7.13 3klsX1 ASN 113 HD22 -0.06 0.03 0.05 -0.04 7.74 7.72 3klsX1 GLY 114 H -0.03 0.50 -0.52 -0.55 8.43 7.84 3klsX1 GLY 114 HA2 -0.03 0.04 0.27 -0.51 4.01 3.78 3klsX1 GLY 114 HA3 -0.06 0.14 0.64 -0.51 4.01 4.21 3klsX1 ARG 115 H -0.08 0.01 -0.45 -0.55 8.46 7.38 3klsX1 ARG 115 HA -0.26 0.02 0.38 -0.75 4.34 3.73 3klsX1 ARG 115 HB2 -0.04 0.02 0.07 -0.04 1.90 1.90 3klsX1 ARG 115 HB3 -0.11 0.00 0.03 -0.04 1.80 1.68 3klsX1 ARG 115 HG2 -0.01 -0.17 -0.01 -0.04 1.67 1.44 3klsX1 ARG 115 HG3 0.04 -0.05 -0.45 -0.04 1.67 1.17 3klsX1 ARG 115 HD2 0.02 0.04 -0.12 -0.04 3.22 3.12 3klsX1 ARG 115 HD3 -0.02 0.15 0.06 -0.04 3.22 3.36 3klsX1 LEU 116 H 0.53 0.13 0.22 -0.55 8.37 8.70 3klsX1 LEU 116 HA 0.07 0.08 1.13 -0.75 4.35 4.88 3klsX1 LEU 116 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 3klsX1 LEU 116 HB3 0.07 0.07 -0.13 -0.04 1.64 1.60 3klsX1 LEU 116 HG 0.14 -0.15 0.13 -0.04 1.64 1.72 3klsX1 LEU 116 HD13 -0.12 -0.01 -0.29 -0.04 0.93 0.47 3klsX1 LEU 116 HD23 -0.02 0.05 -0.04 -0.04 0.89 0.84 3klsX1 SER 117 H 0.03 0.28 0.18 -0.55 8.46 8.41 3klsX1 SER 117 HA 0.16 0.08 0.59 -0.75 4.49 4.57 3klsX1 SER 117 HB2 -0.29 -0.01 -0.00 -0.04 3.95 3.61 3klsX1 SER 117 HB3 -0.01 0.01 0.00 -0.04 3.93 3.89 3klsX1 THR 118 H 0.14 0.16 0.22 -0.55 8.28 8.25 3klsX1 THR 118 HA 0.00 0.11 0.65 -0.75 4.39 4.40 3klsX1 THR 118 HB -0.01 0.21 -0.17 -0.04 4.32 4.31 3klsX1 THR 118 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 3klsX1 VAL 119 H 0.06 0.30 0.13 -0.55 8.24 8.18 3klsX1 VAL 119 HA 0.14 0.23 1.08 -0.75 4.13 4.83 3klsX1 VAL 119 HB 0.07 -0.00 -0.09 -0.04 2.12 2.06 3klsX1 VAL 119 HG13 0.08 -0.01 0.05 -0.04 0.97 1.05 3klsX1 VAL 119 HG23 0.16 -0.04 -0.10 -0.04 0.95 0.93 3klsX1 GLY 120 H 0.11 0.20 0.12 -0.55 8.43 8.32 3klsX1 GLY 120 HA2 0.07 -0.10 0.33 -0.51 4.01 3.80 3klsX1 GLY 120 HA3 0.08 0.32 0.47 -0.51 4.01 4.37 3klsX1 GLY 121 H 0.07 0.40 0.38 -0.55 8.43 8.73 3klsX1 GLY 121 HA2 0.10 -0.19 0.46 -0.51 4.01 3.87 3klsX1 GLY 121 HA3 0.16 0.27 0.56 -0.51 4.01 4.49 3klsX1 VAL 122 H 0.04 0.01 -0.17 -0.55 8.24 7.57 3klsX1 VAL 122 HA 0.01 0.40 0.80 -0.75 4.13 4.60 3klsX1 VAL 122 HB -0.02 -0.06 0.01 -0.04 2.12 2.01 3klsX1 VAL 122 HG13 -0.08 0.03 -0.07 -0.04 0.97 0.81 3klsX1 VAL 122 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.72 3klsX1 THR 123 H -0.01 0.61 0.42 -0.55 8.28 8.75 3klsX1 THR 123 HA -0.00 0.12 0.73 -0.75 4.39 4.49 3klsX1 THR 123 HB -0.01 -0.02 -0.07 -0.04 4.32 4.19 3klsX1 THR 123 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 3klsX1 LYS 124 H 0.00 0.05 0.12 -0.55 8.42 8.04 3klsX1 LYS 124 HA 0.01 0.14 0.21 -0.75 4.32 3.92 3klsX1 LYS 124 HB2 0.02 0.13 -0.09 -0.04 1.87 1.88 3klsX1 LYS 124 HB3 0.02 0.00 0.07 -0.04 1.79 1.84 3klsX1 LYS 124 HG2 0.00 -0.09 0.18 -0.04 1.46 1.52 3klsX1 LYS 124 HG3 0.01 -0.06 -0.05 -0.04 1.46 1.32 3klsX1 LYS 124 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 3klsX1 LYS 124 HD3 0.01 -0.12 0.09 -0.04 1.68 1.62 3klsX1 LYS 124 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 3klsX1 LYS 124 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 3klsX1 LYS 125 H 0.00 -0.05 -0.13 -0.55 8.42 7.68 3klsX1 LYS 125 HA 0.00 -0.40 0.46 -0.75 4.32 3.62 3klsX1 LYS 125 HB2 -0.01 -0.15 -0.09 -0.04 1.87 1.58 3klsX1 LYS 125 HB3 -0.02 0.40 0.49 -0.04 1.79 2.62 3klsX1 LYS 125 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.42 3klsX1 LYS 125 HG3 -0.00 0.06 -0.11 -0.04 1.46 1.36 3klsX1 LYS 125 HD2 0.00 -0.19 0.11 -0.04 1.69 1.57 3klsX1 LYS 125 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 3klsX1 LYS 125 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3klsX1 LYS 125 HE3 0.00 -0.11 -0.02 -0.04 2.99 2.82 3klsX1 ASN 126 H 0.01 0.12 0.05 -0.55 8.53 8.16 3klsX1 ASN 126 HA 0.00 0.02 0.39 -0.75 4.76 4.41 3klsX1 ASN 126 HB2 0.01 0.02 0.15 -0.04 2.88 3.02 3klsX1 ASN 126 HB3 0.01 0.02 -0.04 -0.04 2.79 2.74 3klsX1 ASN 126 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 3klsX1 ASN 126 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 3klsX1 ASN 127 H 0.00 0.24 0.18 -0.55 8.53 8.40 3klsX1 ASN 127 HA 0.00 0.05 0.82 -0.75 4.76 4.88 3klsX1 ASN 127 HB2 0.00 -0.13 0.16 -0.04 2.88 2.87 3klsX1 ASN 127 HB3 0.00 0.14 0.20 -0.04 2.79 3.08 3klsX1 ASN 127 HD21 -0.00 0.22 0.15 -0.04 7.03 7.36 3klsX1 ASN 127 HD22 0.00 0.03 0.05 -0.04 7.74 7.78 3klsX1 LYS 128 H 0.00 0.12 0.24 -0.55 8.42 8.23 3klsX1 LYS 128 HA 0.00 0.07 0.35 -0.75 4.32 3.99 3klsX1 LYS 128 HB2 0.00 -0.10 0.14 -0.04 1.87 1.88 3klsX1 LYS 128 HB3 0.00 0.07 0.06 -0.04 1.79 1.88 3klsX1 LYS 128 HG2 0.00 0.08 0.08 -0.04 1.46 1.58 3klsX1 LYS 128 HG3 0.00 -0.04 0.20 -0.04 1.46 1.58 3klsX1 LYS 128 HD2 0.00 0.06 0.05 -0.04 1.69 1.76 3klsX1 LYS 128 HD3 0.00 -0.05 0.07 -0.04 1.68 1.66 3klsX1 LYS 128 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 3klsX1 LYS 128 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 3klsX1 THR 129 H 0.00 0.12 0.12 -0.55 8.28 7.98 3klsX1 THR 129 HA 0.00 0.27 0.73 -0.75 4.39 4.64 3klsX1 THR 129 HB 0.00 -0.04 0.16 -0.04 4.32 4.40 3klsX1 THR 129 HG23 -0.00 0.02 0.09 -0.04 1.22 1.29 3klsX1 SER 130 H 0.00 0.02 -0.83 -0.55 8.46 7.11 3klsX1 SER 130 HA 0.00 0.06 0.44 -0.75 4.49 4.24 3klsX1 SER 130 HB2 0.00 -0.03 -0.05 -0.04 3.95 3.84 3klsX1 SER 130 HB3 0.01 -0.06 -0.24 -0.04 3.93 3.59 3klsX1 GLU 131 H 0.01 0.12 -0.01 -0.55 8.60 8.17 3klsX1 GLU 131 HA 0.01 0.34 0.89 -0.75 4.29 4.78 3klsX1 GLU 131 HB2 -0.00 0.07 -0.12 -0.04 2.09 1.99 3klsX1 GLU 131 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 3klsX1 GLU 131 HG2 0.00 -0.04 -0.21 -0.04 2.34 2.05 3klsX1 GLU 131 HG3 -0.01 0.02 -0.20 -0.04 2.34 2.11 3klsX1 THR 132 H 0.03 0.52 0.19 -0.55 8.28 8.47 3klsX1 THR 132 HA 0.02 0.15 0.91 -0.75 4.39 4.72 3klsX1 THR 132 HB 0.02 -0.05 -0.04 -0.04 4.32 4.21 3klsX1 THR 132 HG23 0.05 0.01 0.05 -0.04 1.22 1.29 3klsX1 ASN 133 H 0.02 0.18 0.13 -0.55 8.53 8.32 3klsX1 ASN 133 HA 0.04 0.18 0.85 -0.75 4.76 5.07 3klsX1 ASN 133 HB2 0.01 -0.00 0.05 -0.04 2.88 2.90 3klsX1 ASN 133 HB3 0.02 -0.01 0.22 -0.04 2.79 2.98 3klsX1 ASN 133 HD21 0.02 -0.00 -0.09 -0.04 7.03 6.92 3klsX1 ASN 133 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 3klsX1 THR 134 H 0.11 0.72 0.25 -0.55 8.28 8.81 3klsX1 THR 134 HA 0.05 0.20 0.66 -0.75 4.39 4.54 3klsX1 THR 134 HB 0.05 -0.03 -0.02 -0.04 4.32 4.28 3klsX1 THR 134 HG23 0.17 0.04 0.10 -0.04 1.22 1.49 3klsX1 PRO 135 HA 0.15 0.21 0.57 -0.51 4.44 4.86 3klsX1 PRO 135 HB2 0.16 -0.04 0.06 -0.04 2.28 2.43 3klsX1 PRO 135 HB3 0.19 0.02 0.18 -0.04 2.02 2.37 3klsX1 PRO 135 HG2 0.02 0.08 0.23 -0.04 2.03 2.31 3klsX1 PRO 135 HG3 0.06 0.06 0.19 -0.04 2.03 2.30 3klsX1 PRO 135 HD2 0.04 0.11 0.32 -0.04 3.68 4.10 3klsX1 PRO 135 HD3 0.06 0.14 0.24 -0.04 3.65 4.05 3klsX1 LEU 136 H 0.47 0.08 -0.01 -0.55 8.37 8.36 3klsX1 LEU 136 HA -0.03 0.21 0.48 -0.75 4.35 4.26 3klsX1 LEU 136 HB2 0.05 0.04 -0.03 -0.04 1.64 1.65 3klsX1 LEU 136 HB3 0.12 -0.00 -0.69 -0.04 1.64 1.03 3klsX1 LEU 136 HG 0.07 -0.05 -0.38 -0.04 1.64 1.23 3klsX1 LEU 136 HD13 -0.04 0.00 -0.24 -0.04 0.93 0.61 3klsX1 LEU 136 HD23 0.13 -0.01 -0.31 -0.04 0.89 0.65 3klsX1 PHE 137 H -0.03 0.37 0.21 -0.55 8.34 8.34 3klsX1 PHE 137 HA -0.05 0.24 0.96 -0.75 4.62 5.02 3klsX1 PHE 137 HB2 -0.05 -0.04 0.09 -0.04 3.15 3.11 3klsX1 PHE 137 HB3 -0.04 -0.01 0.11 -0.04 3.06 3.09 3klsX1 PHE 137 HD2 -0.02 -0.17 -0.44 -0.04 7.28 6.60 3klsX1 PHE 137 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 3klsX1 PHE 137 HZ -0.01 0.03 -0.01 -0.04 7.32 7.29 3klsX1 VAL 138 H 0.05 0.39 0.22 -0.55 8.24 8.35 3klsX1 VAL 138 HA -0.09 0.08 0.69 -0.75 4.13 4.06 3klsX1 VAL 138 HB -0.39 0.07 -0.10 -0.04 2.12 1.65 3klsX1 VAL 138 HG13 -0.36 -0.01 -0.15 -0.04 0.97 0.41 3klsX1 VAL 138 HG23 -0.47 0.03 -0.09 -0.04 0.95 0.38 3klsX1 ASN 139 H -0.02 0.47 0.18 -0.55 8.53 8.61 3klsX1 ASN 139 HA 0.01 0.14 0.87 -0.75 4.76 5.02 3klsX1 ASN 139 HB2 0.01 -0.05 0.08 -0.04 2.88 2.88 3klsX1 ASN 139 HB3 0.02 0.03 -0.05 -0.04 2.79 2.75 3klsX1 ASN 139 HD21 0.07 -0.04 -0.08 -0.04 7.03 6.94 3klsX1 ASN 139 HD22 0.01 0.06 0.07 -0.04 7.74 7.85 3klsX1 LYS 140 H 0.02 0.57 -0.01 -0.55 8.42 8.44 3klsX1 LYS 140 HA 0.01 0.10 1.03 -0.75 4.32 4.70 3klsX1 LYS 140 HB2 0.03 -0.14 0.20 -0.04 1.87 1.92 3klsX1 LYS 140 HB3 0.03 0.06 0.06 -0.04 1.79 1.89 3klsX1 LYS 140 HG2 0.03 -0.07 -0.09 -0.04 1.46 1.29 3klsX1 LYS 140 HG3 0.07 0.20 0.05 -0.04 1.46 1.73 3klsX1 LYS 140 HD2 0.11 0.05 -0.01 -0.04 1.69 1.79 3klsX1 LYS 140 HD3 0.05 -0.07 0.00 -0.04 1.68 1.62 3klsX1 LYS 140 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.88 3klsX1 LYS 140 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 3klsX1 VAL 141 H 0.02 0.95 0.40 -0.55 8.24 9.05 3klsX1 VAL 141 HA 0.02 0.28 0.83 -0.75 4.13 4.51 3klsX1 VAL 141 HB 0.03 -0.18 0.17 -0.04 2.12 2.10 3klsX1 VAL 141 HG13 0.02 -0.05 0.05 -0.04 0.97 0.94 3klsX1 VAL 141 HG23 0.01 0.04 -0.17 -0.04 0.95 0.80 3klsX1 ASN 142 H 0.02 0.64 -0.01 -0.55 8.53 8.63 3klsX1 ASN 142 HA 0.02 0.08 0.49 -0.75 4.76 4.60 3klsX1 ASN 142 HB2 0.02 0.11 -0.19 -0.04 2.88 2.78 3klsX1 ASN 142 HB3 0.02 -0.11 0.10 -0.04 2.79 2.76 3klsX1 ASN 142 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 3klsX1 ASN 142 HD22 0.02 0.07 0.06 -0.04 7.74 7.85 3klsX1 GLY 143 H 0.02 0.14 -0.01 -0.55 8.43 8.04 3klsX1 GLY 143 HA2 0.01 0.05 0.37 -0.51 4.01 3.94 3klsX1 GLY 143 HA3 0.01 0.07 0.60 -0.51 4.01 4.18 3klsX1 GLU 144 H 0.01 0.23 0.30 -0.55 8.60 8.60 3klsX1 GLU 144 HA 0.01 0.14 0.64 -0.75 4.29 4.33 3klsX1 GLU 144 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 3klsX1 GLU 144 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 3klsX1 GLU 144 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 3klsX1 GLU 144 HG3 0.01 0.01 0.04 -0.04 2.34 2.35 3klsX1 ASP 145 H 0.01 0.31 -0.35 -0.55 8.40 7.82 3klsX1 ASP 145 HA 0.01 0.15 0.60 -0.75 4.63 4.64 3klsX1 ASP 145 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 3klsX1 ASP 145 HB3 0.01 0.01 -0.03 -0.04 2.70 2.65 3klsX1 LEU 146 H 0.01 0.20 0.08 -0.55 8.37 8.11 3klsX1 LEU 146 HA 0.02 0.62 0.70 -0.75 4.35 4.93 3klsX1 LEU 146 HB2 0.01 0.05 -0.22 -0.04 1.64 1.44 3klsX1 LEU 146 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 3klsX1 LEU 146 HG 0.01 -0.01 -0.16 -0.04 1.64 1.45 3klsX1 LEU 146 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 3klsX1 LEU 146 HD23 0.02 0.07 -0.38 -0.04 0.89 0.55 3klsX1 ASP 147 H 0.02 0.37 0.13 -0.55 8.40 8.37 3klsX1 ASP 147 HA 0.02 0.15 0.97 -0.75 4.63 5.02 3klsX1 ASP 147 HB2 0.03 -0.02 0.21 -0.04 2.71 2.89 3klsX1 ASP 147 HB3 0.03 0.08 0.08 -0.04 2.70 2.85 3klsX1 ALA 148 H 0.02 0.21 0.11 -0.55 8.40 8.18 3klsX1 ALA 148 HA 0.03 0.36 1.14 -0.75 4.34 5.12 3klsX1 ALA 148 HB3 0.01 -0.03 0.00 -0.04 1.41 1.35 3klsX1 SER 149 H 0.01 0.42 0.29 -0.55 8.46 8.64 3klsX1 SER 149 HA 0.00 0.06 0.75 -0.75 4.49 4.55 3klsX1 SER 149 HB2 0.20 -0.03 -0.00 -0.04 3.95 4.07 3klsX1 SER 149 HB3 0.11 0.06 0.04 -0.04 3.93 4.11 3klsX1 ILE 150 H -0.08 0.14 0.17 -0.55 8.25 7.93 3klsX1 ILE 150 HA -0.24 0.03 0.83 -0.75 4.18 4.04 3klsX1 ILE 150 HB -0.52 -0.01 0.11 -0.04 1.89 1.42 3klsX1 ILE 150 HG12 -0.12 -0.03 -0.01 -0.04 1.49 1.29 3klsX1 ILE 150 HG13 -0.07 -0.03 -0.08 -0.04 1.21 0.99 3klsX1 ILE 150 HG23 -0.24 -0.01 0.05 -0.04 0.93 0.70 3klsX1 ILE 150 HD13 -0.05 0.05 -0.23 -0.04 0.88 0.61 3klsX1 ASP 151 H 0.08 0.24 0.14 -0.55 8.40 8.31 3klsX1 ASP 151 HA 0.05 0.12 0.75 -0.75 4.63 4.79 3klsX1 ASP 151 HB2 0.12 -0.02 -0.41 -0.04 2.71 2.35 3klsX1 ASP 151 HB3 0.10 0.04 0.05 -0.04 2.70 2.85 3klsX1 SER 152 H 0.10 0.25 0.14 -0.55 8.46 8.40 3klsX1 SER 152 HA 0.11 0.35 0.63 -0.75 4.49 4.82 3klsX1 SER 152 HB2 0.04 -0.07 -0.16 -0.04 3.95 3.72 3klsX1 SER 152 HB3 0.05 -0.02 -0.12 -0.04 3.93 3.80 3klsX1 PHE 153 H 0.17 0.63 0.26 -0.55 8.34 8.85 3klsX1 PHE 153 HA 0.01 0.14 0.68 -0.75 4.62 4.70 3klsX1 PHE 153 HB2 -0.01 0.04 -0.10 -0.04 3.15 3.04 3klsX1 PHE 153 HB3 -0.01 0.00 0.02 -0.04 3.06 3.03 3klsX1 PHE 153 HD2 -0.02 -0.01 -0.39 -0.04 7.28 6.82 3klsX1 PHE 153 HE2 -0.03 -0.08 -0.38 -0.04 7.38 6.84 3klsX1 PHE 153 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.14 3klsX1 LEU 154 H -0.87 0.19 0.06 -0.55 8.37 7.20 3klsX1 LEU 154 HA -0.00 0.42 1.04 -0.75 4.35 5.06 3klsX1 LEU 154 HB2 -0.26 -0.03 0.12 -0.04 1.64 1.43 3klsX1 LEU 154 HB3 -0.09 0.04 -0.07 -0.04 1.64 1.47 3klsX1 LEU 154 HG -0.13 -0.11 -0.27 -0.04 1.64 1.09 3klsX1 LEU 154 HD13 -0.09 0.01 -0.07 -0.04 0.93 0.73 3klsX1 LEU 154 HD23 -0.02 0.03 -0.13 -0.04 0.89 0.72 3klsX1 ILE 155 H 0.16 0.45 0.20 -0.55 8.25 8.51 3klsX1 ILE 155 HA 0.27 0.06 0.75 -0.75 4.18 4.51 3klsX1 ILE 155 HB 0.08 -0.04 0.17 -0.04 1.89 2.06 3klsX1 ILE 155 HG12 0.24 -0.02 -0.13 -0.04 1.49 1.54 3klsX1 ILE 155 HG13 0.24 0.11 -0.00 -0.04 1.21 1.52 3klsX1 ILE 155 HG23 0.05 -0.04 -0.10 -0.04 0.93 0.79 3klsX1 ILE 155 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 3klsX1 GLN 156 H 0.05 0.13 0.10 -0.55 8.47 8.21 3klsX1 GLN 156 HA 0.01 0.20 0.60 -0.75 4.36 4.42 3klsX1 GLN 156 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.12 3klsX1 GLN 156 HB3 0.01 -0.06 0.07 -0.04 2.02 2.00 3klsX1 GLN 156 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.35 3klsX1 GLN 156 HG3 -0.00 -0.05 0.12 -0.04 2.39 2.43 3klsX1 GLN 156 HE21 -0.00 0.10 -0.20 -0.04 6.97 6.83 3klsX1 GLN 156 HE22 -0.00 -0.12 0.02 -0.04 7.69 7.55 3klsX1 LYS 157 H 0.02 0.06 -0.43 -0.55 8.42 7.51 3klsX1 LYS 157 HA 0.00 0.33 0.79 -0.75 4.32 4.70 3klsX1 LYS 157 HB2 -0.00 -0.07 -0.16 -0.04 1.87 1.60 3klsX1 LYS 157 HB3 -0.00 -0.20 0.16 -0.04 1.79 1.70 3klsX1 LYS 157 HG2 0.00 -0.06 -0.62 -0.04 1.46 0.74 3klsX1 LYS 157 HG3 -0.00 -0.08 -0.08 -0.04 1.46 1.26 3klsX1 LYS 157 HD2 0.00 -0.16 0.02 -0.04 1.69 1.51 3klsX1 LYS 157 HD3 0.00 0.27 0.27 -0.04 1.68 2.18 3klsX1 LYS 157 HE2 0.00 0.07 -0.01 -0.04 2.99 3.01 3klsX1 LYS 157 HE3 0.00 -0.11 -0.04 -0.04 2.99 2.80 3klsX1 GLU 158 H 0.00 0.17 0.22 -0.55 8.60 8.44 3klsX1 GLU 158 HA 0.00 0.13 0.76 -0.75 4.29 4.43 3klsX1 GLU 158 HB2 0.00 0.00 0.16 -0.04 2.09 2.21 3klsX1 GLU 158 HB3 0.00 -0.10 0.29 -0.04 1.99 2.14 3klsX1 GLU 158 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 3klsX1 GLU 158 HG3 0.00 -0.00 -0.19 -0.04 2.34 2.11 3klsX1 GLU 159 H -0.00 0.09 0.23 -0.55 8.60 8.37 3klsX1 GLU 159 HA -0.01 0.41 1.06 -0.75 4.29 5.00 3klsX1 GLU 159 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 3klsX1 GLU 159 HB3 -0.00 -0.17 0.18 -0.04 1.99 1.96 3klsX1 GLU 159 HG2 -0.01 -0.01 -0.23 -0.04 2.34 2.05 3klsX1 GLU 159 HG3 -0.00 0.07 -0.07 -0.04 2.34 2.29 3klsX1 ILE 160 H -0.02 0.58 0.28 -0.55 8.25 8.54 3klsX1 ILE 160 HA -0.04 0.15 0.99 -0.75 4.18 4.53 3klsX1 ILE 160 HB -0.03 0.01 -0.34 -0.04 1.89 1.49 3klsX1 ILE 160 HG12 -0.10 0.07 -0.32 -0.04 1.49 1.09 3klsX1 ILE 160 HG13 -0.11 -0.03 -0.02 -0.04 1.21 1.01 3klsX1 ILE 160 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 3klsX1 ILE 160 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.66 3klsX1 SER 161 H -0.06 0.18 0.11 -0.55 8.46 8.14 3klsX1 SER 161 HA -0.02 0.24 0.59 -0.75 4.49 4.55 3klsX1 SER 161 HB2 0.02 -0.08 0.16 -0.04 3.95 4.00 3klsX1 SER 161 HB3 0.01 0.28 -0.13 -0.04 3.93 4.05 3klsX1 LEU 162 H -0.02 0.52 0.13 -0.55 8.37 8.46 3klsX1 LEU 162 HA -0.05 0.07 0.31 -0.75 4.35 3.93 3klsX1 LEU 162 HB2 -0.03 0.02 -0.02 -0.04 1.64 1.58 3klsX1 LEU 162 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.66 3klsX1 LEU 162 HG -0.01 -0.01 -0.11 -0.04 1.64 1.47 3klsX1 LEU 162 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.80 3klsX1 LEU 162 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 3klsX1 LYS 163 H 0.03 0.13 -0.19 -0.55 8.42 7.83 3klsX1 LYS 163 HA 0.11 0.13 0.58 -0.75 4.32 4.38 3klsX1 LYS 163 HB2 0.10 0.08 0.25 -0.04 1.87 2.26 3klsX1 LYS 163 HB3 0.10 -0.16 0.23 -0.04 1.79 1.92 3klsX1 LYS 163 HG2 0.27 -0.04 -0.39 -0.04 1.46 1.26 3klsX1 LYS 163 HG3 0.18 0.04 0.03 -0.04 1.46 1.67 3klsX1 LYS 163 HD2 0.14 0.17 -0.23 -0.04 1.69 1.73 3klsX1 LYS 163 HD3 0.29 -0.09 -0.01 -0.04 1.68 1.83 3klsX1 LYS 163 HE2 0.06 0.12 0.06 -0.04 2.99 3.18 3klsX1 LYS 163 HE3 0.12 -0.06 -0.01 -0.04 2.99 3.00 3klsX1 GLU 164 H -0.05 0.06 -0.05 -0.55 8.60 8.01 3klsX1 GLU 164 HA -0.37 0.10 0.42 -0.75 4.29 3.68 3klsX1 GLU 164 HB2 -1.00 0.02 0.18 -0.04 2.09 1.24 3klsX1 GLU 164 HB3 -0.40 0.02 0.14 -0.04 1.99 1.71 3klsX1 GLU 164 HG2 -0.60 0.00 -0.18 -0.04 2.34 1.52 3klsX1 GLU 164 HG3 -2.94 0.04 0.04 -0.04 2.34 -0.55 3klsX1 LEU 165 H -0.11 0.59 -0.22 -0.55 8.37 8.08 3klsX1 LEU 165 HA -0.17 0.04 0.39 -0.75 4.35 3.85 3klsX1 LEU 165 HB2 -0.11 0.08 -0.14 -0.04 1.64 1.42 3klsX1 LEU 165 HB3 -0.10 0.09 -0.01 -0.04 1.64 1.58 3klsX1 LEU 165 HG -0.28 -0.00 -0.08 -0.04 1.64 1.24 3klsX1 LEU 165 HD13 -0.19 -0.00 -0.13 -0.04 0.93 0.56 3klsX1 LEU 165 HD23 -0.13 0.00 -0.12 -0.04 0.89 0.60 3klsX1 ASP 166 H -0.01 0.45 -0.35 -0.55 8.40 7.94 3klsX1 ASP 166 HA -0.08 0.02 0.40 -0.75 4.63 4.21 3klsX1 ASP 166 HB2 0.02 0.20 0.19 -0.04 2.71 3.07 3klsX1 ASP 166 HB3 0.11 0.06 0.10 -0.04 2.70 2.92 3klsX1 PHE 167 H 0.21 0.46 -0.10 -0.55 8.34 8.35 3klsX1 PHE 167 HA -0.18 0.07 0.47 -0.75 4.62 4.23 3klsX1 PHE 167 HB2 0.34 0.04 0.06 -0.04 3.15 3.56 3klsX1 PHE 167 HB3 0.29 0.01 0.11 -0.04 3.06 3.43 3klsX1 PHE 167 HD2 0.50 -0.03 -0.11 -0.04 7.28 7.59 3klsX1 PHE 167 HE2 0.23 0.10 -0.05 -0.04 7.38 7.61 3klsX1 PHE 167 HZ 0.15 0.08 -0.27 -0.04 7.32 7.25 3klsX1 LYS 168 H 0.16 0.44 -0.15 -0.55 8.42 8.32 3klsX1 LYS 168 HA 0.09 0.12 0.63 -0.75 4.32 4.40 3klsX1 LYS 168 HB2 0.41 0.08 0.09 -0.04 1.87 2.40 3klsX1 LYS 168 HB3 0.33 -0.01 0.03 -0.04 1.79 2.10 3klsX1 LYS 168 HG2 0.27 0.02 -0.00 -0.04 1.46 1.71 3klsX1 LYS 168 HG3 0.32 0.00 0.02 -0.04 1.46 1.76 3klsX1 LYS 168 HD2 0.14 -0.02 -0.01 -0.04 1.69 1.76 3klsX1 LYS 168 HD3 0.09 0.03 0.01 -0.04 1.68 1.77 3klsX1 LYS 168 HE2 0.22 0.03 -0.03 -0.04 2.99 3.17 3klsX1 LYS 168 HE3 0.20 -0.04 -0.03 -0.04 2.99 3.08 3klsX1 ILE 169 H -0.03 0.39 -0.20 -0.55 8.25 7.87 3klsX1 ILE 169 HA 0.05 0.05 0.45 -0.75 4.18 3.97 3klsX1 ILE 169 HB -0.14 0.08 0.13 -0.04 1.89 1.91 3klsX1 ILE 169 HG12 -0.34 0.43 0.11 -0.04 1.49 1.65 3klsX1 ILE 169 HG13 -0.24 -0.11 -0.05 -0.04 1.21 0.76 3klsX1 ILE 169 HG23 -0.12 -0.02 -0.18 -0.04 0.93 0.57 3klsX1 ILE 169 HD13 -0.38 -0.03 -0.06 -0.04 0.88 0.37 3klsX1 ARG 170 H -0.26 0.29 -0.44 -0.55 8.46 7.50 3klsX1 ARG 170 HA -0.18 0.08 0.84 -0.75 4.34 4.32 3klsX1 ARG 170 HB2 -0.95 0.12 0.08 -0.04 1.90 1.11 3klsX1 ARG 170 HB3 -0.28 -0.03 0.01 -0.04 1.80 1.46 3klsX1 ARG 170 HG2 -0.18 -0.07 -0.17 -0.04 1.67 1.20 3klsX1 ARG 170 HG3 -0.32 0.29 0.03 -0.04 1.67 1.62 3klsX1 ARG 170 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 3klsX1 ARG 170 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 3klsX1 GLN 171 H -0.30 0.47 0.01 -0.55 8.47 8.10 3klsX1 GLN 171 HA -0.15 0.15 0.47 -0.75 4.36 4.07 3klsX1 GLN 171 HB2 -0.40 0.18 0.23 -0.04 2.15 2.12 3klsX1 GLN 171 HB3 -0.09 -0.09 0.21 -0.04 2.02 2.02 3klsX1 GLN 171 HG2 -0.03 -0.07 -0.12 -0.04 2.40 2.13 3klsX1 GLN 171 HG3 -0.06 0.15 0.08 -0.04 2.39 2.51 3klsX1 GLN 171 HE21 0.12 -0.07 -0.02 -0.04 6.97 6.96 3klsX1 GLN 171 HE22 0.10 0.11 -0.01 -0.04 7.69 7.85 3klsX1 GLN 172 H -0.03 0.36 -0.38 -0.55 8.47 7.88 3klsX1 GLN 172 HA 0.02 0.09 0.41 -0.75 4.36 4.12 3klsX1 GLN 172 HB2 0.08 0.06 0.02 -0.04 2.15 2.27 3klsX1 GLN 172 HB3 0.11 -0.02 -0.09 -0.04 2.02 1.98 3klsX1 GLN 172 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.31 3klsX1 GLN 172 HG3 0.07 0.25 0.08 -0.04 2.39 2.75 3klsX1 GLN 172 HE21 -0.07 0.01 0.00 -0.04 6.97 6.87 3klsX1 GLN 172 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 3klsX1 LEU 173 H -0.03 0.24 -0.31 -0.55 8.37 7.73 3klsX1 LEU 173 HA 0.20 0.03 0.41 -0.75 4.35 4.23 3klsX1 LEU 173 HB2 -0.13 0.11 0.06 -0.04 1.64 1.64 3klsX1 LEU 173 HB3 -0.09 -0.07 -0.07 -0.04 1.64 1.38 3klsX1 LEU 173 HG -0.07 0.26 0.11 -0.04 1.64 1.90 3klsX1 LEU 173 HD13 -0.14 -0.05 -0.05 -0.04 0.93 0.66 3klsX1 LEU 173 HD23 -0.18 -0.02 -0.08 -0.04 0.89 0.56 3klsX1 VAL 174 H -0.07 0.62 -0.33 -0.55 8.24 7.91 3klsX1 VAL 174 HA -0.13 0.02 0.36 -0.75 4.13 3.63 3klsX1 VAL 174 HB -0.06 0.19 0.06 -0.04 2.12 2.26 3klsX1 VAL 174 HG13 -0.25 0.01 -0.10 -0.04 0.97 0.59 3klsX1 VAL 174 HG23 0.02 0.07 -0.09 -0.04 0.95 0.91 3klsX1 ASN 175 H -0.02 0.26 -0.42 -0.55 8.53 7.81 3klsX1 ASN 175 HA -0.01 0.18 0.79 -0.75 4.76 4.96 3klsX1 ASN 175 HB2 -0.01 0.02 0.04 -0.04 2.88 2.89 3klsX1 ASN 175 HB3 -0.00 -0.06 0.12 -0.04 2.79 2.80 3klsX1 ASN 175 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 3klsX1 ASN 175 HD22 0.00 -0.11 -0.02 -0.04 7.74 7.56 3klsX1 ASN 176 H -0.01 0.07 -0.14 -0.55 8.53 7.91 3klsX1 ASN 176 HA -0.16 0.17 0.87 -0.75 4.76 4.89 3klsX1 ASN 176 HB2 -0.05 0.10 -0.02 -0.04 2.88 2.88 3klsX1 ASN 176 HB3 -0.33 -0.05 0.08 -0.04 2.79 2.44 3klsX1 ASN 176 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.86 3klsX1 ASN 176 HD22 -0.10 -0.05 0.01 -0.04 7.74 7.56 3klsX1 TYR 177 H 0.05 0.34 0.13 -0.55 8.29 8.25 3klsX1 TYR 177 HA -0.02 0.23 0.89 -0.75 4.56 4.91 3klsX1 TYR 177 HB2 -0.05 -0.04 0.06 -0.04 3.06 2.99 3klsX1 TYR 177 HB3 -0.04 -0.05 0.10 -0.04 2.98 2.96 3klsX1 TYR 177 HD2 -0.02 -0.01 -0.15 -0.04 7.15 6.93 3klsX1 TYR 177 HE2 -0.00 -0.01 -0.13 -0.04 6.85 6.67 3klsX1 GLY 178 H -0.01 0.10 -0.12 -0.55 8.43 7.85 3klsX1 GLY 178 HA2 0.01 0.09 0.23 -0.51 4.01 3.82 3klsX1 GLY 178 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 3klsX1 LEU 179 H -0.05 0.31 -0.08 -0.55 8.37 8.01 3klsX1 LEU 179 HA -0.14 0.03 0.57 -0.75 4.35 4.06 3klsX1 LEU 179 HB2 -0.16 -0.02 -0.33 -0.04 1.64 1.09 3klsX1 LEU 179 HB3 -0.22 -0.01 -0.58 -0.04 1.64 0.80 3klsX1 LEU 179 HG -1.21 0.09 -0.30 -0.04 1.64 0.18 3klsX1 LEU 179 HD13 -0.41 -0.05 -0.22 -0.04 0.93 0.22 3klsX1 LEU 179 HD23 -0.41 0.01 -0.12 -0.04 0.89 0.33 3klsX1 TYR 180 H -0.18 0.15 -0.07 -0.55 8.29 7.64 3klsX1 TYR 180 HA 0.01 0.16 0.39 -0.75 4.56 4.37 3klsX1 TYR 180 HB2 -0.21 0.19 -0.12 -0.04 3.06 2.88 3klsX1 TYR 180 HB3 0.10 -0.02 0.13 -0.04 2.98 3.15 3klsX1 TYR 180 HD2 -0.01 0.07 -0.01 -0.04 7.15 7.16 3klsX1 TYR 180 HE2 0.13 0.06 0.04 -0.04 6.85 7.04 3klsX1 LYS 181 H 0.09 0.13 -0.32 -0.55 8.42 7.76 3klsX1 LYS 181 HA 0.17 0.07 0.68 -0.75 4.32 4.49 3klsX1 LYS 181 HB2 0.26 0.19 -0.30 -0.04 1.87 1.97 3klsX1 LYS 181 HB3 0.09 -0.01 -0.11 -0.04 1.79 1.72 3klsX1 LYS 181 HG2 0.07 -0.07 -0.13 -0.04 1.46 1.28 3klsX1 LYS 181 HG3 0.09 -0.01 -0.02 -0.04 1.46 1.49 3klsX1 LYS 181 HD2 0.16 0.09 -0.04 -0.04 1.69 1.85 3klsX1 LYS 181 HD3 0.07 -0.03 -0.04 -0.04 1.68 1.64 3klsX1 LYS 181 HE2 0.04 -0.05 -0.04 -0.04 2.99 2.90 3klsX1 LYS 181 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 3klsX1 GLY 182 H 0.07 0.17 0.03 -0.55 8.43 8.16 3klsX1 GLY 182 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 3klsX1 GLY 182 HA3 0.03 0.17 0.86 -0.51 4.01 4.56 3klsX1 THR 183 H 0.02 0.20 0.13 -0.55 8.28 8.09 3klsX1 THR 183 HA 0.01 0.08 0.45 -0.75 4.39 4.18 3klsX1 THR 183 HB 0.03 0.11 0.19 -0.04 4.32 4.61 3klsX1 THR 183 HG23 0.04 -0.02 0.06 -0.04 1.22 1.25 3klsX1 SER 184 H 0.01 0.08 -0.97 -0.55 8.46 7.03 3klsX1 SER 184 HA -0.04 0.08 0.67 -0.75 4.49 4.45 3klsX1 SER 184 HB2 -0.00 -0.14 0.07 -0.04 3.95 3.84 3klsX1 SER 184 HB3 -0.07 -0.11 0.07 -0.04 3.93 3.78 3klsX1 LYS 185 H -0.13 0.06 0.21 -0.55 8.42 8.01 3klsX1 LYS 185 HA -0.02 0.06 0.45 -0.75 4.32 4.06 3klsX1 LYS 185 HB2 0.02 0.00 0.07 -0.04 1.87 1.93 3klsX1 LYS 185 HB3 -0.06 0.16 -0.46 -0.04 1.79 1.39 3klsX1 LYS 185 HG2 -0.95 0.04 -0.18 -0.04 1.46 0.34 3klsX1 LYS 185 HG3 -1.47 -0.03 -0.38 -0.04 1.46 -0.46 3klsX1 LYS 185 HD2 -0.44 -0.02 -0.10 -0.04 1.69 1.10 3klsX1 LYS 185 HD3 -0.16 -0.07 -0.13 -0.04 1.68 1.28 3klsX1 LYS 185 HE2 -0.10 0.13 -0.18 -0.04 2.99 2.80 3klsX1 LYS 185 HE3 -0.16 0.03 -0.10 -0.04 2.99 2.72 3klsX1 TYR 186 H -0.14 0.17 0.25 -0.55 8.29 8.02 3klsX1 TYR 186 HA 0.06 0.10 1.02 -0.75 4.56 4.98 3klsX1 TYR 186 HB2 0.03 0.23 0.24 -0.04 3.06 3.51 3klsX1 TYR 186 HB3 0.03 -0.05 0.13 -0.04 2.98 3.05 3klsX1 TYR 186 HD2 0.06 0.03 0.05 -0.04 7.15 7.24 3klsX1 TYR 186 HE2 0.06 0.02 -0.01 -0.04 6.85 6.88 3klsX1 GLY 187 H 0.14 0.10 0.34 -0.55 8.43 8.46 3klsX1 GLY 187 HA2 0.05 0.09 0.51 -0.51 4.01 4.14 3klsX1 GLY 187 HA3 0.02 0.16 0.58 -0.51 4.01 4.26 3klsX1 LYS 188 H -0.01 0.41 0.26 -0.55 8.42 8.52 3klsX1 LYS 188 HA -0.00 0.20 0.86 -0.75 4.32 4.62 3klsX1 LYS 188 HB2 -0.01 0.03 0.08 -0.04 1.87 1.94 3klsX1 LYS 188 HB3 -0.02 0.01 -0.10 -0.04 1.79 1.64 3klsX1 LYS 188 HG2 0.02 -0.04 -0.55 -0.04 1.46 0.85 3klsX1 LYS 188 HG3 0.00 0.04 -0.10 -0.04 1.46 1.36 3klsX1 LYS 188 HD2 -0.00 -0.00 -0.09 -0.04 1.69 1.55 3klsX1 LYS 188 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.58 3klsX1 LYS 188 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 3klsX1 LYS 188 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 3klsX1 ILE 189 H -0.03 0.30 0.16 -0.55 8.25 8.13 3klsX1 ILE 189 HA -0.07 0.14 0.76 -0.75 4.18 4.26 3klsX1 ILE 189 HB -0.07 -0.03 0.18 -0.04 1.89 1.93 3klsX1 ILE 189 HG12 -0.08 0.00 -0.09 -0.04 1.49 1.28 3klsX1 ILE 189 HG13 -0.04 0.11 0.09 -0.04 1.21 1.32 3klsX1 ILE 189 HG23 -0.11 0.00 -0.17 -0.04 0.93 0.61 3klsX1 ILE 189 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71 3klsX1 ILE 190 H -0.08 0.72 0.26 -0.55 8.25 8.59 3klsX1 ILE 190 HA -0.06 0.11 0.75 -0.75 4.18 4.22 3klsX1 ILE 190 HB -0.05 -0.04 -0.06 -0.04 1.89 1.69 3klsX1 ILE 190 HG12 -0.10 -0.04 0.04 -0.04 1.49 1.35 3klsX1 ILE 190 HG13 -0.07 0.03 -0.24 -0.04 1.21 0.88 3klsX1 ILE 190 HG23 -0.06 0.10 0.09 -0.04 0.93 1.02 3klsX1 ILE 190 HD13 -0.07 -0.00 -0.06 -0.04 0.88 0.71 3klsX1 ILE 191 H -0.08 0.44 0.03 -0.55 8.25 8.09 3klsX1 ILE 191 HA -0.11 -0.00 0.53 -0.75 4.18 3.84 3klsX1 ILE 191 HB -0.08 -0.18 0.06 -0.04 1.89 1.64 3klsX1 ILE 191 HG12 -0.12 -0.06 -0.05 -0.04 1.49 1.23 3klsX1 ILE 191 HG13 -0.08 0.47 0.19 -0.04 1.21 1.75 3klsX1 ILE 191 HG23 -0.11 0.05 -0.08 -0.04 0.93 0.74 3klsX1 ILE 191 HD13 -0.10 -0.03 -0.04 -0.04 0.88 0.67 3klsX1 ASN 192 H -0.11 0.24 0.03 -0.55 8.53 8.15 3klsX1 ASN 192 HA -0.07 0.28 0.95 -0.75 4.76 5.17 3klsX1 ASN 192 HB2 -0.10 -0.15 0.17 -0.04 2.88 2.77 3klsX1 ASN 192 HB3 -0.07 -0.05 0.07 -0.04 2.79 2.71 3klsX1 ASN 192 HD21 -0.17 -0.10 -0.04 -0.04 7.03 6.69 3klsX1 ASN 192 HD22 -0.17 0.20 0.10 -0.04 7.74 7.83 3klsX1 LEU 193 H -0.05 0.14 0.27 -0.55 8.37 8.18 3klsX1 LEU 193 HA -0.04 0.14 0.71 -0.75 4.35 4.40 3klsX1 LEU 193 HB2 -0.04 -0.03 -0.13 -0.04 1.64 1.40 3klsX1 LEU 193 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.50 3klsX1 LEU 193 HG -0.05 0.00 -0.74 -0.04 1.64 0.81 3klsX1 LEU 193 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 3klsX1 LEU 193 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.77 3klsX1 LYS 194 H -0.03 0.19 0.34 -0.55 8.42 8.36 3klsX1 LYS 194 HA -0.02 0.21 0.34 -0.75 4.32 4.10 3klsX1 LYS 194 HB2 -0.02 -0.07 0.20 -0.04 1.87 1.94 3klsX1 LYS 194 HB3 -0.02 0.27 0.22 -0.04 1.79 2.22 3klsX1 LYS 194 HG2 -0.02 -0.08 -0.25 -0.04 1.46 1.07 3klsX1 LYS 194 HG3 -0.02 -0.18 -0.13 -0.04 1.46 1.09 3klsX1 LYS 194 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 3klsX1 LYS 194 HD3 -0.02 0.08 -0.07 -0.04 1.68 1.63 3klsX1 LYS 194 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 3klsX1 LYS 194 HE3 -0.02 -0.02 -0.10 -0.04 2.99 2.81 3klsX1 ASP 195 H -0.02 0.21 0.16 -0.55 8.40 8.21 3klsX1 ASP 195 HA -0.02 0.09 0.26 -0.75 4.63 4.20 3klsX1 ASP 195 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.76 3klsX1 ASP 195 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 3klsX1 GLU 196 H -0.02 -0.11 -0.75 -0.55 8.60 7.17 3klsX1 GLU 196 HA -0.02 0.25 0.95 -0.75 4.29 4.71 3klsX1 GLU 196 HB2 -0.01 0.03 0.12 -0.04 2.09 2.18 3klsX1 GLU 196 HB3 -0.01 -0.00 -0.22 -0.04 1.99 1.71 3klsX1 GLU 196 HG2 -0.02 0.02 -0.25 -0.04 2.34 2.05 3klsX1 GLU 196 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.26 3klsX1 ASN 197 H -0.03 0.43 0.15 -0.55 8.53 8.53 3klsX1 ASN 197 HA -0.02 0.26 1.05 -0.75 4.76 5.29 3klsX1 ASN 197 HB2 -0.02 -0.00 -0.16 -0.04 2.88 2.65 3klsX1 ASN 197 HB3 -0.03 -0.12 -0.02 -0.04 2.79 2.59 3klsX1 ASN 197 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 3klsX1 ASN 197 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.65 3klsX1 LYS 198 H -0.03 0.25 0.16 -0.55 8.42 8.25 3klsX1 LYS 198 HA -0.05 0.26 0.57 -0.75 4.32 4.35 3klsX1 LYS 198 HB2 -0.05 0.05 -0.07 -0.04 1.87 1.76 3klsX1 LYS 198 HB3 -0.05 0.10 -0.24 -0.04 1.79 1.56 3klsX1 LYS 198 HG2 -0.03 -0.01 -0.12 -0.04 1.46 1.26 3klsX1 LYS 198 HG3 -0.03 -0.06 -0.11 -0.04 1.46 1.22 3klsX1 LYS 198 HD2 -0.04 -0.05 -0.16 -0.04 1.69 1.40 3klsX1 LYS 198 HD3 -0.04 0.06 -0.14 -0.04 1.68 1.52 3klsX1 LYS 198 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.87 3klsX1 LYS 198 HE3 -0.03 -0.05 -0.08 -0.04 2.99 2.80 3klsX1 VAL 199 H -0.05 0.33 0.13 -0.55 8.24 8.10 3klsX1 VAL 199 HA -0.04 0.14 1.02 -0.75 4.13 4.50 3klsX1 VAL 199 HB -0.05 -0.02 0.15 -0.04 2.12 2.17 3klsX1 VAL 199 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 3klsX1 VAL 199 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.78 3klsX1 GLU 200 H -0.03 0.12 0.13 -0.55 8.60 8.27 3klsX1 GLU 200 HA -0.04 0.53 0.68 -0.75 4.29 4.71 3klsX1 GLU 200 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.04 3klsX1 GLU 200 HB3 -0.02 -0.08 -0.03 -0.04 1.99 1.82 3klsX1 GLU 200 HG2 -0.04 0.05 -0.21 -0.04 2.34 2.10 3klsX1 GLU 200 HG3 -0.03 0.02 -0.11 -0.04 2.34 2.18 3klsX1 ILE 201 H -0.03 0.11 0.17 -0.55 8.25 7.95 3klsX1 ILE 201 HA -0.01 0.11 0.80 -0.75 4.18 4.33 3klsX1 ILE 201 HB -0.02 -0.07 0.17 -0.04 1.89 1.93 3klsX1 ILE 201 HG12 -0.02 0.07 -0.16 -0.04 1.49 1.34 3klsX1 ILE 201 HG13 -0.04 0.01 -0.45 -0.04 1.21 0.68 3klsX1 ILE 201 HG23 0.02 0.08 -0.02 -0.04 0.93 0.97 3klsX1 ILE 201 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.73 3klsX1 ASP 202 H 0.02 0.10 0.13 -0.55 8.40 8.09 3klsX1 ASP 202 HA 0.04 0.20 0.68 -0.75 4.63 4.79 3klsX1 ASP 202 HB2 0.04 0.02 0.19 -0.04 2.71 2.92 3klsX1 ASP 202 HB3 0.05 0.03 0.15 -0.04 2.70 2.89 3klsX1 LEU 203 H 0.09 0.28 0.44 -0.55 8.37 8.63 3klsX1 LEU 203 HA 0.13 0.21 0.79 -0.75 4.35 4.73 3klsX1 LEU 203 HB2 0.07 -0.12 -0.06 -0.04 1.64 1.48 3klsX1 LEU 203 HB3 0.02 0.04 -0.00 -0.04 1.64 1.66 3klsX1 LEU 203 HG 0.02 0.12 -0.27 -0.04 1.64 1.47 3klsX1 LEU 203 HD13 -0.06 -0.03 -0.27 -0.04 0.93 0.53 3klsX1 LEU 203 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.70 3klsX1 GLY 204 H 0.16 -0.05 0.14 -0.55 8.43 8.13 3klsX1 GLY 204 HA2 0.27 0.24 0.48 -0.51 4.01 4.50 3klsX1 GLY 204 HA3 0.29 -0.05 0.38 -0.51 4.01 4.12 3klsX1 ASP 205 H 0.10 0.25 -0.51 -0.55 8.40 7.69 3klsX1 ASP 205 HA -0.09 0.06 0.54 -0.75 4.63 4.38 3klsX1 ASP 205 HB2 -0.30 0.18 -0.17 -0.04 2.71 2.38 3klsX1 ASP 205 HB3 -0.11 -0.07 -0.09 -0.04 2.70 2.39 3klsX1 LYS 206 H -0.14 0.19 0.04 -0.55 8.42 7.96 3klsX1 LYS 206 HA 0.04 0.23 0.86 -0.75 4.32 4.70 3klsX1 LYS 206 HB2 -0.17 0.02 0.15 -0.04 1.87 1.84 3klsX1 LYS 206 HB3 -0.01 0.02 0.14 -0.04 1.79 1.90 3klsX1 LYS 206 HG2 0.15 0.10 -0.11 -0.04 1.46 1.57 3klsX1 LYS 206 HG3 -0.10 -0.09 -0.08 -0.04 1.46 1.15 3klsX1 LYS 206 HD2 -0.48 -0.01 -0.03 -0.04 1.69 1.13 3klsX1 LYS 206 HD3 -0.77 0.04 -0.03 -0.04 1.68 0.87 3klsX1 LYS 206 HE2 0.01 0.08 -0.01 -0.04 2.99 3.04 3klsX1 LYS 206 HE3 -0.30 -0.07 0.00 -0.04 2.99 2.58 3klsX1 LEU 207 H -0.04 0.22 -0.43 -0.55 8.37 7.57 3klsX1 LEU 207 HA 0.09 0.18 0.47 -0.75 4.35 4.34 3klsX1 LEU 207 HB2 -0.08 0.08 0.04 -0.04 1.64 1.63 3klsX1 LEU 207 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.61 3klsX1 LEU 207 HG 0.18 -0.09 0.19 -0.04 1.64 1.88 3klsX1 LEU 207 HD13 0.16 0.04 0.06 -0.04 0.93 1.14 3klsX1 LEU 207 HD23 0.11 0.02 0.02 -0.04 0.89 1.00 3klsX1 GLN 208 H 0.01 0.19 -0.65 -0.55 8.47 7.48 3klsX1 GLN 208 HA -0.25 0.13 0.63 -0.75 4.36 4.12 3klsX1 GLN 208 HB2 -0.04 0.05 0.03 -0.04 2.15 2.15 3klsX1 GLN 208 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 3klsX1 GLN 208 HG2 -0.03 0.11 0.01 -0.04 2.40 2.45 3klsX1 GLN 208 HG3 -0.07 -0.27 0.05 -0.04 2.39 2.05 3klsX1 GLN 208 HE21 -0.06 0.03 0.01 -0.04 6.97 6.91 3klsX1 GLN 208 HE22 -0.04 0.06 0.03 -0.04 7.69 7.69 3klsX1 PHE 209 H -0.23 0.41 -0.28 -0.55 8.34 7.69 3klsX1 PHE 209 HA 0.02 0.13 0.36 -0.75 4.62 4.37 3klsX1 PHE 209 HB2 0.02 0.00 -0.04 -0.04 3.15 3.09 3klsX1 PHE 209 HB3 -0.01 0.08 0.03 -0.04 3.06 3.12 3klsX1 PHE 209 HD2 0.01 0.00 -0.08 -0.04 7.28 7.17 3klsX1 PHE 209 HE2 0.01 0.03 0.06 -0.04 7.38 7.44 3klsX1 PHE 209 HZ 0.02 0.02 0.04 -0.04 7.32 7.36 3klsX1 GLU 210 H -0.69 0.14 -0.13 -0.55 8.60 7.37 3klsX1 GLU 210 HA 0.10 0.19 0.21 -0.75 4.29 4.04 3klsX1 GLU 210 HB2 0.06 0.20 0.12 -0.04 2.09 2.43 3klsX1 GLU 210 HB3 -0.38 0.01 0.11 -0.04 1.99 1.69 3klsX1 GLU 210 HG2 -0.05 -0.12 -0.34 -0.04 2.34 1.79 3klsX1 GLU 210 HG3 -0.04 0.07 -0.01 -0.04 2.34 2.31 3klsX1 ARG 211 H -0.12 0.20 -0.14 -0.55 8.46 7.85 3klsX1 ARG 211 HA -0.02 0.05 0.88 -0.75 4.34 4.50 3klsX1 ARG 211 HB2 -0.06 0.04 0.10 -0.04 1.90 1.93 3klsX1 ARG 211 HB3 -0.05 0.12 0.04 -0.04 1.80 1.87 3klsX1 ARG 211 HG2 -0.02 0.01 0.06 -0.04 1.67 1.68 3klsX1 ARG 211 HG3 -0.02 -0.09 0.20 -0.04 1.67 1.72 3klsX1 ARG 211 HD2 -0.03 0.02 0.04 -0.04 3.22 3.21 3klsX1 ARG 211 HD3 -0.03 0.01 0.05 -0.04 3.22 3.21 3klsX1 MET 212 H 0.01 0.31 -0.42 -0.55 8.47 7.82 3klsX1 MET 212 HA 0.04 -0.01 0.37 -0.75 4.52 4.16 3klsX1 MET 212 HB2 0.09 0.34 0.02 -0.04 2.15 2.55 3klsX1 MET 212 HB3 0.09 0.07 0.11 -0.04 2.03 2.26 3klsX1 MET 212 HG2 0.09 -0.12 0.05 -0.04 2.63 2.61 3klsX1 MET 212 HG3 0.05 0.39 0.11 -0.04 2.56 3.07 3klsX1 MET 212 HE3 0.13 -0.01 -0.07 -0.04 2.10 2.11 3klsX1 GLY 213 H 0.03 -0.02 -1.09 -0.55 8.43 6.80 3klsX1 GLY 213 HA2 0.05 0.06 0.83 -0.51 4.01 4.43 3klsX1 GLY 213 HA3 0.05 -0.17 0.30 -0.51 4.01 3.68 3klsX1 ASP 214 H 0.01 0.17 0.13 -0.55 8.40 8.16 3klsX1 ASP 214 HA 0.01 -0.02 0.45 -0.75 4.63 4.31 3klsX1 ASP 214 HB2 -0.00 -0.05 0.30 -0.04 2.71 2.92 3klsX1 ASP 214 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.72 3klsX1 VAL 215 H 0.00 0.17 0.25 -0.55 8.24 8.11 3klsX1 VAL 215 HA -0.01 0.13 0.85 -0.75 4.13 4.34 3klsX1 VAL 215 HB 0.00 -0.09 0.00 -0.04 2.12 1.99 3klsX1 VAL 215 HG13 0.01 0.05 -0.07 -0.04 0.97 0.91 3klsX1 VAL 215 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.87 3klsX1 LEU 216 H -0.02 0.24 0.17 -0.55 8.37 8.21 3klsX1 LEU 216 HA -0.02 0.18 1.05 -0.75 4.35 4.81 3klsX1 LEU 216 HB2 -0.05 0.10 0.04 -0.04 1.64 1.69 3klsX1 LEU 216 HB3 -0.04 0.07 -0.09 -0.04 1.64 1.54 3klsX1 LEU 216 HG -0.06 0.03 -0.13 -0.04 1.64 1.44 3klsX1 LEU 216 HD13 -0.03 0.11 -0.09 -0.04 0.93 0.87 3klsX1 LEU 216 HD23 -0.04 -0.07 -0.31 -0.04 0.89 0.44 3klsX1 ASN 217 H -0.02 0.19 0.17 -0.55 8.53 8.32 3klsX1 ASN 217 HA -0.01 0.13 0.82 -0.75 4.76 4.95 3klsX1 ASN 217 HB2 -0.01 -0.02 0.18 -0.04 2.88 2.99 3klsX1 ASN 217 HB3 -0.01 0.03 0.09 -0.04 2.79 2.86 3klsX1 ASN 217 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 3klsX1 ASN 217 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 3klsX1 SER 218 H -0.01 0.86 0.41 -0.55 8.46 9.17 3klsX1 SER 218 HA -0.02 0.01 0.23 -0.75 4.49 3.95 3klsX1 SER 218 HB2 0.00 -0.10 0.30 -0.04 3.95 4.11 3klsX1 SER 218 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 3klsX1 LYS 219 H -0.00 0.07 -0.02 -0.55 8.42 7.92 3klsX1 LYS 219 HA -0.00 0.13 0.28 -0.75 4.32 3.97 3klsX1 LYS 219 HB2 -0.00 -0.05 0.01 -0.04 1.87 1.79 3klsX1 LYS 219 HB3 -0.00 0.06 0.06 -0.04 1.79 1.86 3klsX1 LYS 219 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 3klsX1 LYS 219 HG3 0.00 -0.07 0.08 -0.04 1.46 1.42 3klsX1 LYS 219 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 3klsX1 LYS 219 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3klsX1 LYS 219 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3klsX1 LYS 219 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 3klsX1 ASP 220 H -0.01 0.15 -0.63 -0.55 8.40 7.36 3klsX1 ASP 220 HA -0.01 0.06 0.45 -0.75 4.63 4.37 3klsX1 ASP 220 HB2 -0.02 0.14 0.16 -0.04 2.71 2.94 3klsX1 ASP 220 HB3 -0.02 0.05 0.05 -0.04 2.70 2.74 3klsX1 ILE 221 H -0.03 0.28 -0.07 -0.55 8.25 7.88 3klsX1 ILE 221 HA -0.04 0.04 0.35 -0.75 4.18 3.77 3klsX1 ILE 221 HB -0.04 0.04 0.09 -0.04 1.89 1.94 3klsX1 ILE 221 HG12 -0.06 -0.07 0.02 -0.04 1.49 1.35 3klsX1 ILE 221 HG13 -0.04 0.20 0.12 -0.04 1.21 1.44 3klsX1 ILE 221 HG23 -0.08 0.00 -0.10 -0.04 0.93 0.71 3klsX1 ILE 221 HD13 -0.09 -0.04 -0.07 -0.04 0.88 0.64 3klsX1 ARG 222 H -0.04 0.05 -0.10 -0.55 8.46 7.82 3klsX1 ARG 222 HA -0.02 0.16 0.43 -0.75 4.34 4.15 3klsX1 ARG 222 HB2 -0.03 0.05 -0.03 -0.04 1.90 1.85 3klsX1 ARG 222 HB3 -0.05 -0.14 -0.04 -0.04 1.80 1.53 3klsX1 ARG 222 HG2 -0.04 0.03 -0.28 -0.04 1.67 1.34 3klsX1 ARG 222 HG3 -0.02 0.02 -0.00 -0.04 1.67 1.63 3klsX1 ARG 222 HD2 -0.04 -0.01 -0.11 -0.04 3.22 3.03 3klsX1 ARG 222 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.09 3klsX1 GLY 223 H -0.08 0.02 -0.07 -0.55 8.43 7.76 3klsX1 GLY 223 HA2 -0.07 0.12 0.22 -0.51 4.01 3.77 3klsX1 GLY 223 HA3 -0.12 0.08 0.39 -0.51 4.01 3.85 3klsX1 ILE 224 H -0.11 0.35 0.02 -0.55 8.25 7.97 3klsX1 ILE 224 HA -0.15 0.07 0.67 -0.75 4.18 4.01 3klsX1 ILE 224 HB -0.10 0.02 0.02 -0.04 1.89 1.80 3klsX1 ILE 224 HG12 -0.15 -0.07 -0.01 -0.04 1.49 1.21 3klsX1 ILE 224 HG13 -0.12 0.12 0.04 -0.04 1.21 1.21 3klsX1 ILE 224 HG23 -0.13 -0.01 -0.17 -0.04 0.93 0.57 3klsX1 ILE 224 HD13 -0.26 0.00 -0.07 -0.04 0.88 0.51 3klsX1 SER 225 H -0.15 0.23 0.00 -0.55 8.46 8.00 3klsX1 SER 225 HA -0.17 -0.03 0.70 -0.75 4.49 4.24 3klsX1 SER 225 HB2 -0.31 0.09 -0.26 -0.04 3.95 3.43 3klsX1 SER 225 HB3 -0.15 -0.03 0.07 -0.04 3.93 3.78 3klsX1 VAL 226 H -0.07 0.55 0.13 -0.55 8.24 8.31 3klsX1 VAL 226 HA -0.07 0.19 1.00 -0.75 4.13 4.50 3klsX1 VAL 226 HB -0.12 0.08 0.10 -0.04 2.12 2.13 3klsX1 VAL 226 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.63 3klsX1 VAL 226 HG23 -0.11 -0.01 -0.10 -0.04 0.95 0.70 3klsX1 THR 227 H -0.04 0.26 0.18 -0.55 8.28 8.13 3klsX1 THR 227 HA -0.02 0.24 0.84 -0.75 4.39 4.70 3klsX1 THR 227 HB -0.01 -0.07 0.16 -0.04 4.32 4.36 3klsX1 THR 227 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 3klsX1 ILE 228 H -0.02 0.70 0.29 -0.55 8.25 8.68 3klsX1 ILE 228 HA -0.00 0.15 1.05 -0.75 4.18 4.62 3klsX1 ILE 228 HB -0.02 0.05 0.14 -0.04 1.89 2.02 3klsX1 ILE 228 HG12 -0.05 0.03 -0.08 -0.04 1.49 1.35 3klsX1 ILE 228 HG13 -0.07 -0.06 -0.17 -0.04 1.21 0.87 3klsX1 ILE 228 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.73 3klsX1 ILE 228 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.64 3klsX1 ASN 229 H 0.05 0.40 0.29 -0.55 8.53 8.72 3klsX1 ASN 229 HA 0.04 0.12 1.03 -0.75 4.76 5.20 3klsX1 ASN 229 HB2 0.06 -0.02 0.01 -0.04 2.88 2.90 3klsX1 ASN 229 HB3 0.04 0.01 0.02 -0.04 2.79 2.83 3klsX1 ASN 229 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.95 3klsX1 ASN 229 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 3klsX1 GLN 230 H 0.05 0.32 0.06 -0.55 8.47 8.35 3klsX1 GLN 230 HA 0.06 0.37 0.65 -0.75 4.36 4.68 3klsX1 GLN 230 HB2 0.04 -0.01 0.10 -0.04 2.15 2.23 3klsX1 GLN 230 HB3 0.03 -0.07 -0.05 -0.04 2.02 1.89 3klsX1 GLN 230 HG2 0.01 -0.04 -0.23 -0.04 2.40 2.10 3klsX1 GLN 230 HG3 0.03 0.14 -0.02 -0.04 2.39 2.50 3klsX1 GLN 230 HE21 0.02 0.04 -0.04 -0.04 6.97 6.95 3klsX1 GLN 230 HE22 0.01 -0.13 -0.28 -0.04 7.69 7.26