============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 36 1.000 -51.463 24.208 -59.977 -99.200 -91.000 TRP 40 1.040 -51.390 31.936 -69.262 -99.200 -91.000 TRP6 40 1.020 -51.646 33.355 -71.139 -99.200 -91.000 TYR 58 0.840 -49.241 22.017 -51.239 -99.200 -91.000 TYR 69 0.840 -55.831 28.865 -56.937 -99.200 -91.000 PHE 72 1.000 -59.033 29.512 -62.759 -99.200 -91.000 HIS 74 0.900 -61.715 38.548 -56.986 -99.200 -91.000 HIS 93 0.900 -50.939 21.048 -40.181 -99.200 -91.000 PHE 97 1.000 -54.478 28.698 -41.374 -99.200 -91.000 TRP 99 1.040 -54.412 26.301 -50.594 -99.200 -91.000 TRP6 99 1.020 -54.122 26.495 -52.912 -99.200 -91.000 PHE 106 1.000 -59.154 13.688 -49.636 -99.200 -91.000 TYR 107 0.840 -52.627 15.252 -44.870 -99.200 -91.000 TRP 128 1.040 -60.665 13.551 -45.335 -99.200 -91.000 TRP6 128 1.020 -61.973 11.815 -44.395 -99.200 -91.000 TYR 137 0.840 -58.383 26.346 -41.645 -99.200 -91.000 HIS 140 0.900 -55.217 32.489 -38.807 -99.200 -91.000 TYR 141 0.840 -59.557 32.122 -39.860 -99.200 -91.000 HIS 150 0.900 -39.786 51.181 -55.745 -99.200 -91.000 HIS 152 0.900 -41.636 46.060 -65.205 -99.200 -91.000 PHE 155 1.000 -46.516 44.618 -61.132 -99.200 -91.000 TRP 169 1.040 -48.526 38.076 -54.147 -99.200 -91.000 TRP6 169 1.020 -47.565 39.545 -52.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3klnD1 GLU 4 HA -0.00 0.04 0.15 -0.75 4.29 3.72 3klnD1 GLU 4 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 3klnD1 GLU 4 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.01 3klnD1 GLU 4 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 3klnD1 GLU 4 HG3 -0.00 -0.21 0.11 -0.04 2.34 2.20 3klnD1 ASN 5 H -0.00 0.10 0.06 -0.55 8.53 8.14 3klnD1 ASN 5 HA -0.00 -0.03 0.30 -0.75 4.76 4.28 3klnD1 ASN 5 HB2 -0.00 -0.06 -0.19 -0.04 2.88 2.58 3klnD1 ASN 5 HB3 -0.00 0.22 0.16 -0.04 2.79 3.12 3klnD1 ASN 5 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.97 3klnD1 ASN 5 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 3klnD1 LYS 6 H -0.00 0.18 -0.54 -0.55 8.42 7.50 3klnD1 LYS 6 HA -0.01 0.17 0.69 -0.75 4.32 4.42 3klnD1 LYS 6 HB2 -0.01 0.08 -0.25 -0.04 1.87 1.66 3klnD1 LYS 6 HB3 -0.01 -0.01 -0.19 -0.04 1.79 1.54 3klnD1 LYS 6 HG2 -0.01 -0.04 -0.52 -0.04 1.46 0.85 3klnD1 LYS 6 HG3 -0.01 0.01 -0.14 -0.04 1.46 1.28 3klnD1 LYS 6 HD2 -0.01 0.00 -0.12 -0.04 1.69 1.53 3klnD1 LYS 6 HD3 -0.01 -0.05 -0.12 -0.04 1.68 1.46 3klnD1 LYS 6 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3klnD1 LYS 6 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 3klnD1 LEU 7 H -0.01 0.69 0.30 -0.55 8.37 8.81 3klnD1 LEU 7 HA -0.00 0.04 0.44 -0.75 4.35 4.07 3klnD1 LEU 7 HB2 -0.00 0.08 0.11 -0.04 1.64 1.79 3klnD1 LEU 7 HB3 -0.00 -0.10 0.00 -0.04 1.64 1.49 3klnD1 LEU 7 HG 0.00 -0.04 -0.12 -0.04 1.64 1.44 3klnD1 LEU 7 HD13 0.01 0.03 0.04 -0.04 0.93 0.96 3klnD1 LEU 7 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 3klnD1 ASN 8 H 0.00 0.15 0.19 -0.55 8.53 8.32 3klnD1 ASN 8 HA -0.00 0.23 0.89 -0.75 4.76 5.13 3klnD1 ASN 8 HB2 0.00 0.06 0.11 -0.04 2.88 3.01 3klnD1 ASN 8 HB3 0.01 -0.06 0.32 -0.04 2.79 3.02 3klnD1 ASN 8 HD21 0.01 -0.05 -0.15 -0.04 7.03 6.80 3klnD1 ASN 8 HD22 0.00 0.17 -0.08 -0.04 7.74 7.79 3klnD1 VAL 9 H -0.00 0.57 0.18 -0.55 8.24 8.44 3klnD1 VAL 9 HA 0.01 0.22 0.98 -0.75 4.13 4.58 3klnD1 VAL 9 HB -0.01 -0.10 -0.18 -0.04 2.12 1.79 3klnD1 VAL 9 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.72 3klnD1 VAL 9 HG23 -0.01 0.01 -0.28 -0.04 0.95 0.63 3klnD1 ARG 10 H 0.02 0.47 0.25 -0.55 8.46 8.64 3klnD1 ARG 10 HA -0.01 0.20 0.80 -0.75 4.34 4.58 3klnD1 ARG 10 HB2 0.05 0.07 -0.14 -0.04 1.90 1.84 3klnD1 ARG 10 HB3 0.07 -0.04 0.11 -0.04 1.80 1.90 3klnD1 ARG 10 HG2 0.04 -0.00 -0.09 -0.04 1.67 1.58 3klnD1 ARG 10 HG3 -0.03 -0.07 -0.10 -0.04 1.67 1.44 3klnD1 ARG 10 HD2 -0.02 -0.00 -0.10 -0.04 3.22 3.06 3klnD1 ARG 10 HD3 0.02 0.09 -0.02 -0.04 3.22 3.27 3klnD1 MET 11 H -0.04 0.56 0.26 -0.55 8.47 8.70 3klnD1 MET 11 HA -0.05 0.22 1.06 -0.75 4.52 5.00 3klnD1 MET 11 HB2 -0.04 -0.00 -0.05 -0.04 2.15 2.02 3klnD1 MET 11 HB3 -0.05 -0.07 0.05 -0.04 2.03 1.92 3klnD1 MET 11 HG2 -0.04 -0.10 -0.28 -0.04 2.63 2.17 3klnD1 MET 11 HG3 -0.04 0.14 -0.07 -0.04 2.56 2.55 3klnD1 MET 11 HE3 -0.03 0.01 -0.13 -0.04 2.10 1.90 3klnD1 LEU 12 H -0.12 0.61 0.26 -0.55 8.37 8.57 3klnD1 LEU 12 HA -0.35 0.67 0.86 -0.75 4.35 4.78 3klnD1 LEU 12 HB2 -0.29 -0.02 0.22 -0.04 1.64 1.51 3klnD1 LEU 12 HB3 -1.54 -0.10 0.18 -0.04 1.64 0.13 3klnD1 LEU 12 HG -0.53 0.03 -0.09 -0.04 1.64 1.01 3klnD1 LEU 12 HD13 -0.09 0.04 -0.21 -0.04 0.93 0.62 3klnD1 LEU 12 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 3klnD1 SER 13 H -0.11 0.48 -0.17 -0.55 8.46 8.11 3klnD1 SER 13 HA 0.09 0.12 0.57 -0.75 4.49 4.52 3klnD1 SER 13 HB2 0.02 -0.03 -0.02 -0.04 3.95 3.88 3klnD1 SER 13 HB3 -0.02 0.03 -0.12 -0.04 3.93 3.79 3klnD1 ASP 14 H 0.06 0.09 0.12 -0.55 8.40 8.13 3klnD1 ASP 14 HA 0.02 0.15 0.85 -0.75 4.63 4.89 3klnD1 ASP 14 HB2 0.03 0.07 0.10 -0.04 2.71 2.87 3klnD1 ASP 14 HB3 0.06 -0.02 0.10 -0.04 2.70 2.79 3klnD1 VAL 15 H 0.00 0.16 0.13 -0.55 8.24 7.98 3klnD1 VAL 15 HA -0.01 0.06 0.61 -0.75 4.13 4.03 3klnD1 VAL 15 HB -0.01 0.02 -0.01 -0.04 2.12 2.08 3klnD1 VAL 15 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.92 3klnD1 VAL 15 HG23 -0.01 0.00 0.12 -0.04 0.95 1.03 3klnD1 CYS 16 H -0.01 0.21 0.25 -0.55 8.50 8.41 3klnD1 CYS 16 HA -0.00 0.19 0.46 -0.75 4.58 4.48 3klnD1 CYS 16 HB2 0.00 -0.12 0.18 -0.04 2.97 2.99 3klnD1 CYS 16 HB3 0.01 0.25 -0.00 -0.04 2.97 3.18 3klnD1 MET 17 H -0.00 0.22 0.15 -0.55 8.47 8.30 3klnD1 MET 17 HA -0.01 0.14 0.41 -0.75 4.52 4.31 3klnD1 MET 17 HB2 -0.00 -0.04 0.16 -0.04 2.15 2.23 3klnD1 MET 17 HB3 -0.00 0.06 -0.01 -0.04 2.03 2.04 3klnD1 MET 17 HG2 -0.00 -0.02 0.06 -0.04 2.63 2.62 3klnD1 MET 17 HG3 -0.00 0.05 0.05 -0.04 2.56 2.62 3klnD1 MET 17 HE3 -0.01 -0.00 0.05 -0.04 2.10 2.10 3klnD1 GLN 18 H -0.00 0.07 -0.12 -0.55 8.47 7.87 3klnD1 GLN 18 HA -0.01 0.14 0.43 -0.75 4.36 4.17 3klnD1 GLN 18 HB2 0.00 -0.05 0.07 -0.04 2.15 2.12 3klnD1 GLN 18 HB3 -0.00 0.06 -0.01 -0.04 2.02 2.03 3klnD1 GLN 18 HG2 0.00 0.08 0.01 -0.04 2.40 2.45 3klnD1 GLN 18 HG3 -0.00 0.03 0.01 -0.04 2.39 2.39 3klnD1 GLN 18 HE21 0.01 0.03 0.02 -0.04 6.97 6.98 3klnD1 GLN 18 HE22 0.01 0.06 0.01 -0.04 7.69 7.73 3klnD1 SER 19 H -0.00 0.07 -0.13 -0.55 8.46 7.85 3klnD1 SER 19 HA -0.01 0.05 0.33 -0.75 4.49 4.10 3klnD1 SER 19 HB2 -0.01 -0.19 0.19 -0.04 3.95 3.90 3klnD1 SER 19 HB3 -0.02 0.06 -0.05 -0.04 3.93 3.88 3klnD1 ARG 20 H -0.01 0.44 -0.14 -0.55 8.46 8.19 3klnD1 ARG 20 HA -0.02 0.03 0.42 -0.75 4.34 4.02 3klnD1 ARG 20 HB2 -0.01 0.09 0.09 -0.04 1.90 2.03 3klnD1 ARG 20 HB3 -0.01 0.02 0.01 -0.04 1.80 1.77 3klnD1 ARG 20 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 3klnD1 ARG 20 HG3 -0.01 0.03 0.07 -0.04 1.67 1.73 3klnD1 ARG 20 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.13 3klnD1 ARG 20 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 3klnD1 LEU 21 H -0.01 0.39 -0.29 -0.55 8.37 7.92 3klnD1 LEU 21 HA -0.02 0.03 0.54 -0.75 4.35 4.15 3klnD1 LEU 21 HB2 -0.01 0.12 0.18 -0.04 1.64 1.89 3klnD1 LEU 21 HB3 -0.01 0.02 0.22 -0.04 1.64 1.83 3klnD1 LEU 21 HG -0.02 -0.03 -0.08 -0.04 1.64 1.48 3klnD1 LEU 21 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 3klnD1 LEU 21 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3klnD1 LEU 22 H -0.02 0.69 0.04 -0.55 8.37 8.53 3klnD1 LEU 22 HA -0.04 0.01 0.56 -0.75 4.35 4.13 3klnD1 LEU 22 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.54 3klnD1 LEU 22 HB3 -0.03 0.11 0.11 -0.04 1.64 1.78 3klnD1 LEU 22 HG -0.06 0.04 -0.32 -0.04 1.64 1.26 3klnD1 LEU 22 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 3klnD1 LEU 22 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 3klnD1 LYS 23 H -0.03 0.63 -0.12 -0.55 8.42 8.34 3klnD1 LYS 23 HA -0.04 -0.01 0.30 -0.75 4.32 3.82 3klnD1 LYS 23 HB2 -0.03 -0.06 -0.02 -0.04 1.87 1.72 3klnD1 LYS 23 HB3 -0.02 0.10 0.20 -0.04 1.79 2.02 3klnD1 LYS 23 HG2 -0.03 0.05 -0.46 -0.04 1.46 0.98 3klnD1 LYS 23 HG3 -0.03 -0.07 -0.12 -0.04 1.46 1.20 3klnD1 LYS 23 HD2 -0.02 -0.11 -0.12 -0.04 1.69 1.40 3klnD1 LYS 23 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.58 3klnD1 LYS 23 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.86 3klnD1 LYS 23 HE3 -0.02 0.19 -0.13 -0.04 2.99 2.98 3klnD1 GLU 24 H -0.03 0.51 -0.13 -0.55 8.60 8.41 3klnD1 GLU 24 HA -0.03 0.07 0.51 -0.75 4.29 4.10 3klnD1 GLU 24 HB2 -0.02 0.00 0.06 -0.04 2.09 2.09 3klnD1 GLU 24 HB3 -0.02 0.05 0.13 -0.04 1.99 2.10 3klnD1 GLU 24 HG2 -0.02 0.15 0.16 -0.04 2.34 2.58 3klnD1 GLU 24 HG3 -0.02 -0.02 -0.21 -0.04 2.34 2.06 3klnD1 ALA 25 H -0.03 0.43 -0.15 -0.55 8.40 8.10 3klnD1 ALA 25 HA -0.03 0.03 0.42 -0.75 4.34 4.00 3klnD1 ALA 25 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3klnD1 LEU 26 H -0.05 0.42 -0.44 -0.55 8.37 7.75 3klnD1 LEU 26 HA -0.07 0.04 0.62 -0.75 4.35 4.18 3klnD1 LEU 26 HB2 -0.06 0.16 0.08 -0.04 1.64 1.79 3klnD1 LEU 26 HB3 -0.06 -0.03 -0.10 -0.04 1.64 1.41 3klnD1 LEU 26 HG -0.09 0.11 -0.06 -0.04 1.64 1.57 3klnD1 LEU 26 HD13 -0.10 -0.03 -0.14 -0.04 0.93 0.62 3klnD1 LEU 26 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.57 3klnD1 GLU 27 H -0.04 0.42 0.05 -0.55 8.60 8.48 3klnD1 GLU 27 HA -0.03 0.13 0.52 -0.75 4.29 4.16 3klnD1 GLU 27 HB2 -0.02 -0.01 0.21 -0.04 2.09 2.22 3klnD1 GLU 27 HB3 -0.02 0.01 0.13 -0.04 1.99 2.07 3klnD1 GLU 27 HG2 -0.02 0.15 0.09 -0.04 2.34 2.52 3klnD1 GLU 27 HG3 -0.03 0.04 0.08 -0.04 2.34 2.39 3klnD1 SER 28 H -0.03 0.17 -0.68 -0.55 8.46 7.38 3klnD1 SER 28 HA -0.02 0.11 0.52 -0.75 4.49 4.34 3klnD1 SER 28 HB2 -0.03 0.05 0.06 -0.04 3.95 3.99 3klnD1 SER 28 HB3 -0.02 -0.08 0.01 -0.04 3.93 3.80 3klnD1 LYS 29 H -0.04 0.24 -0.08 -0.55 8.42 7.98 3klnD1 LYS 29 HA -0.03 0.16 0.89 -0.75 4.32 4.59 3klnD1 LYS 29 HB2 -0.05 0.09 0.14 -0.04 1.87 2.01 3klnD1 LYS 29 HB3 -0.05 -0.06 0.05 -0.04 1.79 1.70 3klnD1 LYS 29 HG2 -0.04 -0.10 0.01 -0.04 1.46 1.29 3klnD1 LYS 29 HG3 -0.03 0.02 0.02 -0.04 1.46 1.42 3klnD1 LYS 29 HD2 -0.03 -0.07 -0.26 -0.04 1.69 1.29 3klnD1 LYS 29 HD3 -0.04 0.17 0.07 -0.04 1.68 1.83 3klnD1 LYS 29 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.89 3klnD1 LYS 29 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 3klnD1 LEU 30 H -0.03 0.40 -0.05 -0.55 8.37 8.14 3klnD1 LEU 30 HA -0.03 0.20 0.89 -0.75 4.35 4.66 3klnD1 LEU 30 HB2 -0.04 0.01 -0.04 -0.04 1.64 1.52 3klnD1 LEU 30 HB3 -0.04 0.02 -0.03 -0.04 1.64 1.55 3klnD1 LEU 30 HG -0.06 -0.12 -0.37 -0.04 1.64 1.04 3klnD1 LEU 30 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 3klnD1 LEU 30 HD23 -0.05 0.09 -0.08 -0.04 0.89 0.81 3klnD1 PRO 31 HA -0.01 0.16 0.46 -0.51 4.44 4.53 3klnD1 PRO 31 HB2 -0.01 -0.04 0.24 -0.04 2.28 2.43 3klnD1 PRO 31 HB3 -0.01 0.08 0.19 -0.04 2.02 2.24 3klnD1 PRO 31 HG2 -0.01 0.04 0.09 -0.04 2.03 2.10 3klnD1 PRO 31 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 3klnD1 PRO 31 HD2 -0.02 0.08 0.12 -0.04 3.68 3.83 3klnD1 PRO 31 HD3 -0.02 0.18 0.22 -0.04 3.65 3.99 3klnD1 LEU 32 H -0.02 0.63 -0.11 -0.55 8.37 8.32 3klnD1 LEU 32 HA -0.01 0.20 0.98 -0.75 4.35 4.77 3klnD1 LEU 32 HB2 -0.02 -0.05 -0.16 -0.04 1.64 1.37 3klnD1 LEU 32 HB3 -0.02 0.00 -0.21 -0.04 1.64 1.37 3klnD1 LEU 32 HG -0.03 0.00 -0.32 -0.04 1.64 1.25 3klnD1 LEU 32 HD13 -0.03 -0.02 -0.34 -0.04 0.93 0.49 3klnD1 LEU 32 HD23 -0.03 -0.02 -0.22 -0.04 0.89 0.58 3klnD1 ALA 33 H -0.01 0.71 0.17 -0.55 8.40 8.72 3klnD1 ALA 33 HA -0.01 0.12 0.88 -0.75 4.34 4.57 3klnD1 ALA 33 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3klnD1 LEU 34 H -0.02 0.17 0.06 -0.55 8.37 8.04 3klnD1 LEU 34 HA -0.02 0.18 0.57 -0.75 4.35 4.32 3klnD1 LEU 34 HB2 -0.03 0.02 -0.09 -0.04 1.64 1.50 3klnD1 LEU 34 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.50 3klnD1 LEU 34 HG -0.03 -0.02 -0.19 -0.04 1.64 1.37 3klnD1 LEU 34 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.73 3klnD1 LEU 34 HD23 -0.03 -0.02 -0.23 -0.04 0.89 0.56 3klnD1 GLU 35 H -0.02 0.34 0.15 -0.55 8.60 8.52 3klnD1 GLU 35 HA -0.02 0.06 0.41 -0.75 4.29 3.98 3klnD1 GLU 35 HB2 -0.01 0.11 -0.09 -0.04 2.09 2.06 3klnD1 GLU 35 HB3 -0.02 -0.01 -0.08 -0.04 1.99 1.84 3klnD1 GLU 35 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 3klnD1 GLU 35 HG3 -0.02 -0.09 0.10 -0.04 2.34 2.29 3klnD1 ILE 36 H -0.03 0.18 0.08 -0.55 8.25 7.93 3klnD1 ILE 36 HA -0.05 0.21 0.98 -0.75 4.18 4.56 3klnD1 ILE 36 HB -0.04 -0.04 0.04 -0.04 1.89 1.81 3klnD1 ILE 36 HG12 -0.03 0.01 -0.19 -0.04 1.49 1.24 3klnD1 ILE 36 HG13 -0.03 -0.07 -0.12 -0.04 1.21 0.95 3klnD1 ILE 36 HG23 -0.05 0.02 -0.22 -0.04 0.93 0.64 3klnD1 ILE 36 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 3klnD1 THR 37 H -0.10 0.38 0.18 -0.55 8.28 8.19 3klnD1 THR 37 HA -0.09 0.15 0.86 -0.75 4.39 4.56 3klnD1 THR 37 HB -0.18 -0.03 -0.01 -0.04 4.32 4.05 3klnD1 THR 37 HG23 -0.16 0.04 -0.15 -0.04 1.22 0.91 3klnD1 PRO 38 HA -0.08 0.24 0.34 -0.51 4.44 4.43 3klnD1 PRO 38 HB2 0.03 -0.14 -0.10 -0.04 2.28 2.03 3klnD1 PRO 38 HB3 0.03 -0.06 0.07 -0.04 2.02 2.01 3klnD1 PRO 38 HG2 -0.01 0.04 0.08 -0.04 2.03 2.09 3klnD1 PRO 38 HG3 -0.02 -0.05 0.13 -0.04 2.03 2.05 3klnD1 PRO 38 HD2 -0.06 0.08 0.15 -0.04 3.68 3.81 3klnD1 PRO 38 HD3 -0.06 0.28 0.19 -0.04 3.65 4.01 3klnD1 PHE 39 H 0.16 0.15 0.00 -0.55 8.34 8.10 3klnD1 PHE 39 HA 0.02 0.17 0.37 -0.75 4.62 4.43 3klnD1 PHE 39 HB2 0.03 -0.08 0.17 -0.04 3.15 3.24 3klnD1 PHE 39 HB3 0.06 0.01 0.03 -0.04 3.06 3.12 3klnD1 PHE 39 HD2 0.07 -0.02 0.04 -0.04 7.28 7.33 3klnD1 PHE 39 HE2 0.02 0.04 0.00 -0.04 7.38 7.41 3klnD1 PHE 39 HZ -0.02 -0.08 -0.02 -0.04 7.32 7.16 3klnD1 SER 40 H 0.21 0.10 -0.07 -0.55 8.46 8.15 3klnD1 SER 40 HA 0.19 0.05 0.28 -0.75 4.49 4.26 3klnD1 SER 40 HB2 0.13 0.06 0.05 -0.04 3.95 4.15 3klnD1 SER 40 HB3 0.11 -0.01 0.09 -0.04 3.93 4.08 3klnD1 GLU 41 H 0.06 0.22 -0.88 -0.55 8.60 7.46 3klnD1 GLU 41 HA 0.00 0.09 0.63 -0.75 4.29 4.26 3klnD1 GLU 41 HB2 0.00 -0.06 -0.05 -0.04 2.09 1.95 3klnD1 GLU 41 HB3 -0.04 0.09 0.02 -0.04 1.99 2.01 3klnD1 GLU 41 HG2 -0.16 0.01 0.15 -0.04 2.34 2.29 3klnD1 GLU 41 HG3 -0.12 -0.01 0.05 -0.04 2.34 2.22 3klnD1 LEU 42 H 0.11 0.63 -0.14 -0.55 8.37 8.43 3klnD1 LEU 42 HA -0.27 0.10 0.33 -0.75 4.35 3.76 3klnD1 LEU 42 HB2 0.01 0.26 0.23 -0.04 1.64 2.11 3klnD1 LEU 42 HB3 0.08 -0.07 -0.02 -0.04 1.64 1.59 3klnD1 LEU 42 HG -0.78 -0.00 -0.08 -0.04 1.64 0.74 3klnD1 LEU 42 HD13 -0.60 0.01 -0.11 -0.04 0.93 0.19 3klnD1 LEU 42 HD23 0.20 -0.02 -0.10 -0.04 0.89 0.93 3klnD1 TRP 43 H 0.40 0.16 -0.05 -0.55 7.97 7.93 3klnD1 TRP 43 HA 0.07 0.10 0.40 -0.75 4.62 4.44 3klnD1 TRP 43 HB2 0.04 0.01 0.06 -0.04 3.23 3.30 3klnD1 TRP 43 HB3 0.04 0.01 0.12 -0.04 3.23 3.36 3klnD1 TRP 43 HD1 0.02 0.13 0.08 -0.04 7.22 7.41 3klnD1 TRP 43 HE1 0.01 0.04 0.07 -0.04 10.20 10.29 3klnD1 TRP 43 HE3 0.03 -0.01 -0.16 -0.04 7.59 7.41 3klnD1 TRP 43 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.40 3klnD1 TRP 43 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 3klnD1 TRP 43 HH2 0.02 0.00 -0.02 -0.04 7.19 7.15 3klnD1 LEU 44 H -1.01 0.12 -0.41 -0.55 8.37 6.52 3klnD1 LEU 44 HA -0.67 0.06 0.37 -0.75 4.35 3.36 3klnD1 LEU 44 HB2 -0.60 0.15 -0.01 -0.04 1.64 1.13 3klnD1 LEU 44 HB3 -0.52 0.01 0.06 -0.04 1.64 1.15 3klnD1 LEU 44 HG -3.55 -0.10 -0.03 -0.04 1.64 -2.08 3klnD1 LEU 44 HD13 -0.45 -0.01 0.01 -0.04 0.93 0.45 3klnD1 LEU 44 HD23 -0.98 0.01 0.00 -0.04 0.89 -0.12 3klnD1 GLU 45 H -0.15 0.43 -0.71 -0.55 8.60 7.63 3klnD1 GLU 45 HA -0.04 0.07 0.58 -0.75 4.29 4.15 3klnD1 GLU 45 HB2 -0.23 0.22 0.11 -0.04 2.09 2.15 3klnD1 GLU 45 HB3 0.06 -0.05 0.01 -0.04 1.99 1.96 3klnD1 GLU 45 HG2 -0.20 0.20 0.01 -0.04 2.34 2.32 3klnD1 GLU 45 HG3 -0.21 -0.06 -0.04 -0.04 2.34 1.98 3klnD1 GLU 46 H 0.14 0.26 -0.12 -0.55 8.60 8.34 3klnD1 GLU 46 HA 0.34 0.07 0.34 -0.75 4.29 4.29 3klnD1 GLU 46 HB2 0.23 0.08 0.22 -0.04 2.09 2.57 3klnD1 GLU 46 HB3 0.14 -0.11 0.11 -0.04 1.99 2.09 3klnD1 GLU 46 HG2 0.10 -0.01 -0.13 -0.04 2.34 2.25 3klnD1 GLU 46 HG3 0.14 0.07 0.01 -0.04 2.34 2.51 3klnD1 ASN 47 H 0.06 0.12 -0.23 -0.55 8.53 7.93 3klnD1 ASN 47 HA 0.02 0.24 0.69 -0.75 4.76 4.96 3klnD1 ASN 47 HB2 0.03 -0.03 0.12 -0.04 2.88 2.97 3klnD1 ASN 47 HB3 0.02 -0.01 0.10 -0.04 2.79 2.86 3klnD1 ASN 47 HD21 0.08 -0.03 -0.06 -0.04 7.03 6.98 3klnD1 ASN 47 HD22 0.09 0.01 -0.00 -0.04 7.74 7.80 3klnD1 LYS 48 H 0.03 0.54 -0.29 -0.55 8.42 8.14 3klnD1 LYS 48 HA -0.01 0.16 0.63 -0.75 4.32 4.35 3klnD1 LYS 48 HB2 0.02 0.11 0.06 -0.04 1.87 2.02 3klnD1 LYS 48 HB3 -0.00 -0.18 0.11 -0.04 1.79 1.68 3klnD1 LYS 48 HG2 -0.03 0.03 0.08 -0.04 1.46 1.50 3klnD1 LYS 48 HG3 -0.03 0.12 -0.11 -0.04 1.46 1.40 3klnD1 LYS 48 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 3klnD1 LYS 48 HD3 -0.03 -0.07 0.04 -0.04 1.68 1.58 3klnD1 LYS 48 HE2 -0.08 0.00 0.02 -0.04 2.99 2.90 3klnD1 LYS 48 HE3 -0.09 0.09 -0.04 -0.04 2.99 2.91 3klnD1 PRO 49 HA -0.01 0.18 0.58 -0.51 4.44 4.68 3klnD1 PRO 49 HB2 -0.01 0.00 0.08 -0.04 2.28 2.31 3klnD1 PRO 49 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 3klnD1 PRO 49 HG2 -0.01 0.03 0.09 -0.04 2.03 2.11 3klnD1 PRO 49 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 3klnD1 PRO 49 HD2 -0.01 0.05 0.24 -0.04 3.68 3.92 3klnD1 PRO 49 HD3 -0.01 0.21 0.16 -0.04 3.65 3.98 3klnD1 GLU 50 H -0.00 0.13 0.03 -0.55 8.60 8.20 3klnD1 GLU 50 HA -0.00 0.09 0.36 -0.75 4.29 3.98 3klnD1 GLU 50 HB2 0.00 0.06 -0.03 -0.04 2.09 2.08 3klnD1 GLU 50 HB3 -0.00 0.02 0.09 -0.04 1.99 2.05 3klnD1 GLU 50 HG2 0.01 -0.05 0.02 -0.04 2.34 2.27 3klnD1 GLU 50 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.32 3klnD1 SER 51 H 0.02 0.07 -0.40 -0.55 8.46 7.61 3klnD1 SER 51 HA 0.06 -0.02 0.33 -0.75 4.49 4.11 3klnD1 SER 51 HB2 0.04 0.18 0.03 -0.04 3.95 4.16 3klnD1 SER 51 HB3 0.05 0.00 -0.00 -0.04 3.93 3.94 3klnD1 ARG 52 H -0.02 0.38 -0.48 -0.55 8.46 7.79 3klnD1 ARG 52 HA -0.07 0.61 0.71 -0.75 4.34 4.84 3klnD1 ARG 52 HB2 -0.03 0.12 0.22 -0.04 1.90 2.17 3klnD1 ARG 52 HB3 -0.04 -0.11 0.10 -0.04 1.80 1.71 3klnD1 ARG 52 HG2 -0.08 0.31 0.27 -0.04 1.67 2.13 3klnD1 ARG 52 HG3 -0.06 -0.04 0.16 -0.04 1.67 1.68 3klnD1 ARG 52 HD2 -0.05 -0.07 0.09 -0.04 3.22 3.15 3klnD1 ARG 52 HD3 -0.05 -0.01 0.10 -0.04 3.22 3.21 3klnD1 SER 53 H -0.01 0.38 -0.13 -0.55 8.46 8.15 3klnD1 SER 53 HA -0.01 0.08 0.55 -0.75 4.49 4.35 3klnD1 SER 53 HB2 -0.00 0.13 0.12 -0.04 3.95 4.16 3klnD1 SER 53 HB3 -0.00 -0.07 0.07 -0.04 3.93 3.88 3klnD1 ILE 54 H 0.00 0.27 -0.51 -0.55 8.25 7.46 3klnD1 ILE 54 HA 0.02 -0.06 0.18 -0.75 4.18 3.57 3klnD1 ILE 54 HB 0.02 0.10 0.02 -0.04 1.89 1.99 3klnD1 ILE 54 HG12 0.06 -0.07 -0.11 -0.04 1.49 1.34 3klnD1 ILE 54 HG13 0.04 0.08 0.03 -0.04 1.21 1.32 3klnD1 ILE 54 HG23 0.08 -0.05 -0.28 -0.04 0.93 0.63 3klnD1 ILE 54 HD13 0.21 -0.03 -0.05 -0.04 0.88 0.98 3klnD1 GLN 55 H 0.02 0.30 0.38 -0.55 8.47 8.62 3klnD1 GLN 55 HA 0.01 0.19 0.84 -0.75 4.36 4.64 3klnD1 GLN 55 HB2 0.01 -0.09 0.14 -0.04 2.15 2.17 3klnD1 GLN 55 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 3klnD1 GLN 55 HG2 0.00 0.14 0.03 -0.04 2.40 2.54 3klnD1 GLN 55 HG3 0.01 0.04 0.27 -0.04 2.39 2.67 3klnD1 GLN 55 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 3klnD1 GLN 55 HE22 0.00 0.05 0.05 -0.04 7.69 7.75 3klnD1 MET 56 H 0.03 0.47 0.27 -0.55 8.47 8.69 3klnD1 MET 56 HA 0.05 0.24 0.87 -0.75 4.52 4.92 3klnD1 MET 56 HB2 0.03 0.05 -0.14 -0.04 2.15 2.05 3klnD1 MET 56 HB3 0.02 -0.10 -0.04 -0.04 2.03 1.87 3klnD1 MET 56 HG2 0.03 -0.08 -0.50 -0.04 2.63 2.04 3klnD1 MET 56 HG3 0.04 0.05 -0.18 -0.04 2.56 2.44 3klnD1 MET 56 HE3 0.03 0.02 -0.15 -0.04 2.10 1.95 3klnD1 LEU 57 H 0.08 0.87 0.19 -0.55 8.37 8.97 3klnD1 LEU 57 HA 0.07 0.25 1.02 -0.75 4.35 4.94 3klnD1 LEU 57 HB2 0.19 0.09 0.13 -0.04 1.64 2.02 3klnD1 LEU 57 HB3 0.18 -0.12 -0.05 -0.04 1.64 1.61 3klnD1 LEU 57 HG 0.18 0.10 -0.21 -0.04 1.64 1.67 3klnD1 LEU 57 HD13 0.46 -0.01 -0.10 -0.04 0.93 1.24 3klnD1 LEU 57 HD23 0.21 0.00 -0.02 -0.04 0.89 1.04 3klnD1 VAL 58 H 0.00 0.78 0.28 -0.55 8.24 8.76 3klnD1 VAL 58 HA -0.03 0.29 0.98 -0.75 4.13 4.61 3klnD1 VAL 58 HB -0.03 -0.05 0.02 -0.04 2.12 2.02 3klnD1 VAL 58 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 3klnD1 VAL 58 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 3klnD1 ILE 59 H -0.12 0.50 0.08 -0.55 8.25 8.16 3klnD1 ILE 59 HA -0.01 0.13 0.71 -0.75 4.18 4.26 3klnD1 ILE 59 HB -0.46 -0.05 0.07 -0.04 1.89 1.40 3klnD1 ILE 59 HG12 -0.26 0.05 -0.09 -0.04 1.49 1.15 3klnD1 ILE 59 HG13 -0.08 -0.05 -0.30 -0.04 1.21 0.74 3klnD1 ILE 59 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 3klnD1 ILE 59 HD13 -0.59 0.01 -0.13 -0.04 0.88 0.13 3klnD1 ASP 60 H 0.08 0.46 0.13 -0.55 8.40 8.52 3klnD1 ASP 60 HA 0.06 0.04 0.60 -0.75 4.63 4.58 3klnD1 ASP 60 HB2 0.04 0.04 -0.01 -0.04 2.71 2.73 3klnD1 ASP 60 HB3 0.12 0.13 0.26 -0.04 2.70 3.17 3klnD1 TYR 61 H 0.16 0.74 0.32 -0.55 8.29 8.95 3klnD1 TYR 61 HA 0.01 0.06 0.19 -0.75 4.56 4.07 3klnD1 TYR 61 HB2 -0.06 0.07 0.09 -0.04 3.06 3.11 3klnD1 TYR 61 HB3 -0.02 0.07 -0.15 -0.04 2.98 2.84 3klnD1 TYR 61 HD2 -0.03 0.01 -0.00 -0.04 7.15 7.09 3klnD1 TYR 61 HE2 0.23 0.01 -0.02 -0.04 6.85 7.04 3klnD1 SER 62 H 0.09 -0.01 -0.36 -0.55 8.46 7.63 3klnD1 SER 62 HA 0.04 0.16 0.66 -0.75 4.49 4.59 3klnD1 SER 62 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 3klnD1 SER 62 HB3 0.06 0.06 0.12 -0.04 3.93 4.13 3klnD1 ARG 63 H 0.05 0.25 -0.19 -0.55 8.46 8.01 3klnD1 ARG 63 HA -0.00 0.17 0.69 -0.75 4.34 4.44 3klnD1 ARG 63 HB2 0.21 0.12 0.18 -0.04 1.90 2.37 3klnD1 ARG 63 HB3 0.11 -0.07 0.20 -0.04 1.80 2.00 3klnD1 ARG 63 HG2 0.06 -0.07 -0.05 -0.04 1.67 1.57 3klnD1 ARG 63 HG3 0.08 -0.13 0.10 -0.04 1.67 1.68 3klnD1 ARG 63 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.18 3klnD1 ARG 63 HD3 0.05 -0.02 0.03 -0.04 3.22 3.24 3klnD1 ILE 64 H -0.18 0.30 -0.64 -0.55 8.25 7.18 3klnD1 ILE 64 HA -0.68 0.13 0.97 -0.75 4.18 3.85 3klnD1 ILE 64 HB -0.35 0.03 -0.08 -0.04 1.89 1.45 3klnD1 ILE 64 HG12 -0.34 0.01 -0.10 -0.04 1.49 1.02 3klnD1 ILE 64 HG13 -0.75 -0.01 0.03 -0.04 1.21 0.44 3klnD1 ILE 64 HG23 -0.72 0.09 -0.06 -0.04 0.93 0.19 3klnD1 ILE 64 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 3klnD1 SER 65 H -0.37 0.24 0.18 -0.55 8.46 7.96 3klnD1 SER 65 HA -0.13 0.22 0.74 -0.75 4.49 4.56 3klnD1 SER 65 HB2 -0.08 -0.09 0.10 -0.04 3.95 3.84 3klnD1 SER 65 HB3 -0.10 0.16 -0.09 -0.04 3.93 3.86 3klnD1 ASP 66 H -0.07 0.22 0.15 -0.55 8.40 8.16 3klnD1 ASP 66 HA -0.05 0.15 0.47 -0.75 4.63 4.45 3klnD1 ASP 66 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.74 3klnD1 ASP 66 HB3 0.00 0.10 0.12 -0.04 2.70 2.88 3klnD1 ASP 67 H -0.05 0.01 -0.27 -0.55 8.40 7.55 3klnD1 ASP 67 HA -0.02 0.18 0.47 -0.75 4.63 4.50 3klnD1 ASP 67 HB2 -0.03 -0.07 0.04 -0.04 2.71 2.62 3klnD1 ASP 67 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 3klnD1 VAL 68 H -0.05 0.17 -0.24 -0.55 8.24 7.56 3klnD1 VAL 68 HA 0.08 0.17 0.58 -0.75 4.13 4.21 3klnD1 VAL 68 HB 0.21 0.03 0.11 -0.04 2.12 2.43 3klnD1 VAL 68 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.89 3klnD1 VAL 68 HG23 -0.28 0.01 0.03 -0.04 0.95 0.67 3klnD1 LEU 69 H 0.03 0.29 -0.57 -0.55 8.37 7.57 3klnD1 LEU 69 HA 0.10 0.13 0.61 -0.75 4.35 4.43 3klnD1 LEU 69 HB2 0.04 0.18 0.15 -0.04 1.64 1.97 3klnD1 LEU 69 HB3 0.02 0.07 -0.01 -0.04 1.64 1.67 3klnD1 LEU 69 HG -0.08 0.11 -0.01 -0.04 1.64 1.62 3klnD1 LEU 69 HD13 -0.05 0.00 0.01 -0.04 0.93 0.85 3klnD1 LEU 69 HD23 -0.13 0.00 -0.02 -0.04 0.89 0.70 3klnD1 THR 70 H 0.12 0.27 0.04 -0.55 8.28 8.16 3klnD1 THR 70 HA 0.23 0.11 0.50 -0.75 4.39 4.48 3klnD1 THR 70 HB 0.20 0.12 0.15 -0.04 4.32 4.76 3klnD1 THR 70 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 3klnD1 ASP 71 H 0.13 0.13 -0.32 -0.55 8.40 7.79 3klnD1 ASP 71 HA 0.14 0.04 0.38 -0.75 4.63 4.44 3klnD1 ASP 71 HB2 0.18 -0.01 -0.02 -0.04 2.71 2.82 3klnD1 ASP 71 HB3 0.22 -0.02 -0.06 -0.04 2.70 2.80 3klnD1 TYR 72 H 0.31 0.19 -0.89 -0.55 8.29 7.35 3klnD1 TYR 72 HA 0.30 0.05 0.34 -0.75 4.56 4.49 3klnD1 TYR 72 HB2 0.33 0.05 0.12 -0.04 3.06 3.52 3klnD1 TYR 72 HB3 0.17 0.25 0.26 -0.04 2.98 3.62 3klnD1 TYR 72 HD2 0.22 0.01 -0.07 -0.04 7.15 7.27 3klnD1 TYR 72 HE2 0.36 0.02 -0.07 -0.04 6.85 7.12 3klnD1 SER 73 H 0.27 0.48 0.12 -0.55 8.46 8.78 3klnD1 SER 73 HA 0.00 0.04 0.40 -0.75 4.49 4.17 3klnD1 SER 73 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 3klnD1 SER 73 HB3 0.07 0.06 0.15 -0.04 3.93 4.17 3klnD1 SER 74 H 0.11 0.29 -0.46 -0.55 8.46 7.85 3klnD1 SER 74 HA 0.08 0.05 0.50 -0.75 4.49 4.36 3klnD1 SER 74 HB2 0.09 -0.07 -0.03 -0.04 3.95 3.90 3klnD1 SER 74 HB3 0.09 0.02 0.03 -0.04 3.93 4.03 3klnD1 PHE 75 H 0.20 0.36 -0.11 -0.55 8.34 8.23 3klnD1 PHE 75 HA 0.01 -0.02 0.44 -0.75 4.62 4.31 3klnD1 PHE 75 HB2 0.06 -0.05 0.05 -0.04 3.15 3.17 3klnD1 PHE 75 HB3 -0.04 0.05 0.19 -0.04 3.06 3.23 3klnD1 PHE 75 HD2 -0.07 -0.04 -0.13 -0.04 7.28 7.00 3klnD1 PHE 75 HE2 0.01 0.03 -0.20 -0.04 7.38 7.18 3klnD1 PHE 75 HZ -0.01 0.01 -0.10 -0.04 7.32 7.18 3klnD1 LYS 76 H -0.21 0.51 -0.22 -0.55 8.42 7.94 3klnD1 LYS 76 HA -0.53 0.06 0.33 -0.75 4.32 3.42 3klnD1 LYS 76 HB2 -0.53 -0.05 -0.02 -0.04 1.87 1.23 3klnD1 LYS 76 HB3 -0.19 -0.01 0.03 -0.04 1.79 1.58 3klnD1 LYS 76 HG2 -0.07 0.11 -0.26 -0.04 1.46 1.20 3klnD1 LYS 76 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.31 3klnD1 LYS 76 HD2 0.33 -0.14 -0.09 -0.04 1.69 1.76 3klnD1 LYS 76 HD3 0.11 -0.05 -0.07 -0.04 1.68 1.63 3klnD1 LYS 76 HE2 0.20 -0.21 -0.07 -0.04 2.99 2.87 3klnD1 LYS 76 HE3 0.08 0.21 -0.00 -0.04 2.99 3.24 3klnD1 HIS 77 H 0.00 0.41 -0.00 -0.55 8.41 8.28 3klnD1 HIS 77 HA -0.06 0.03 0.45 -0.75 4.63 4.29 3klnD1 HIS 77 HB2 -0.03 -0.02 0.13 -0.04 3.26 3.30 3klnD1 HIS 77 HB3 -0.04 0.08 0.17 -0.04 3.20 3.37 3klnD1 HIS 77 HD2 -0.01 -0.03 -0.14 -0.04 6.97 6.74 3klnD1 HIS 77 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 3klnD1 ILE 78 H -0.06 0.39 -0.31 -0.55 8.25 7.71 3klnD1 ILE 78 HA -0.24 -0.02 0.43 -0.75 4.18 3.60 3klnD1 ILE 78 HB -0.07 0.12 0.11 -0.04 1.89 2.00 3klnD1 ILE 78 HG12 0.10 0.09 0.07 -0.04 1.49 1.71 3klnD1 ILE 78 HG13 0.06 -0.14 -0.05 -0.04 1.21 1.05 3klnD1 ILE 78 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.64 3klnD1 ILE 78 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.83 3klnD1 SER 79 H -0.36 0.36 -0.07 -0.55 8.46 7.84 3klnD1 SER 79 HA -0.16 0.15 0.85 -0.75 4.49 4.58 3klnD1 SER 79 HB2 -0.19 -0.08 -0.25 -0.04 3.95 3.38 3klnD1 SER 79 HB3 -0.16 0.19 0.08 -0.04 3.93 3.99 3klnD1 CYS 80 H -0.31 0.31 0.04 -0.55 8.50 7.99 3klnD1 CYS 80 HA -0.10 0.17 0.82 -0.75 4.58 4.71 3klnD1 CYS 80 HB2 -0.05 0.12 0.14 -0.04 2.97 3.14 3klnD1 CYS 80 HB3 -0.10 0.23 -0.06 -0.04 2.97 3.01 3klnD1 PRO 81 HA -0.03 0.00 0.15 -0.51 4.44 4.05 3klnD1 PRO 81 HB2 -0.02 -0.04 -0.05 -0.04 2.28 2.14 3klnD1 PRO 81 HB3 -0.08 0.04 0.14 -0.04 2.02 2.08 3klnD1 PRO 81 HG2 -0.06 -0.06 0.06 -0.04 2.03 1.92 3klnD1 PRO 81 HG3 -0.13 0.09 0.05 -0.04 2.03 1.99 3klnD1 PRO 81 HD2 -0.09 0.12 0.02 -0.04 3.68 3.69 3klnD1 PRO 81 HD3 -0.16 0.22 -0.27 -0.04 3.65 3.40 3klnD1 ASP 82 H -0.03 0.13 -0.18 -0.55 8.40 7.77 3klnD1 ASP 82 HA 0.02 0.10 0.44 -0.75 4.63 4.43 3klnD1 ASP 82 HB2 -0.01 0.04 0.01 -0.04 2.71 2.71 3klnD1 ASP 82 HB3 0.00 -0.02 0.10 -0.04 2.70 2.75 3klnD1 ALA 83 H 0.01 0.22 -0.47 -0.55 8.40 7.62 3klnD1 ALA 83 HA 0.03 0.12 0.64 -0.75 4.34 4.37 3klnD1 ALA 83 HB3 0.04 0.06 -0.20 -0.04 1.41 1.26 3klnD1 LYS 84 H 0.05 0.44 0.39 -0.55 8.42 8.74 3klnD1 LYS 84 HA 0.08 0.23 0.65 -0.75 4.32 4.53 3klnD1 LYS 84 HB2 0.05 -0.17 0.04 -0.04 1.87 1.76 3klnD1 LYS 84 HB3 0.06 -0.01 0.14 -0.04 1.79 1.94 3klnD1 LYS 84 HG2 0.04 0.07 0.08 -0.04 1.46 1.61 3klnD1 LYS 84 HG3 0.04 0.11 0.19 -0.04 1.46 1.76 3klnD1 LYS 84 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.61 3klnD1 LYS 84 HD3 0.05 -0.09 -0.01 -0.04 1.68 1.59 3klnD1 LYS 84 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 3klnD1 LYS 84 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 3klnD1 GLU 85 H 0.10 0.62 0.16 -0.55 8.60 8.94 3klnD1 GLU 85 HA 0.08 0.26 0.92 -0.75 4.29 4.80 3klnD1 GLU 85 HB2 0.18 -0.11 -0.14 -0.04 2.09 1.98 3klnD1 GLU 85 HB3 0.08 -0.06 -0.02 -0.04 1.99 1.95 3klnD1 GLU 85 HG2 0.29 0.13 -0.27 -0.04 2.34 2.44 3klnD1 GLU 85 HG3 0.22 0.14 -0.43 -0.04 2.34 2.23 3klnD1 VAL 86 H -0.03 0.61 0.28 -0.55 8.24 8.56 3klnD1 VAL 86 HA 0.01 0.16 1.03 -0.75 4.13 4.57 3klnD1 VAL 86 HB 0.04 -0.04 0.07 -0.04 2.12 2.15 3klnD1 VAL 86 HG13 0.22 -0.01 -0.24 -0.04 0.97 0.90 3klnD1 VAL 86 HG23 0.07 0.01 -0.28 -0.04 0.95 0.71 3klnD1 ILE 87 H -0.11 0.43 0.31 -0.55 8.25 8.33 3klnD1 ILE 87 HA -0.19 0.21 0.72 -0.75 4.18 4.16 3klnD1 ILE 87 HB -0.21 -0.13 0.25 -0.04 1.89 1.76 3klnD1 ILE 87 HG12 -0.30 0.08 0.13 -0.04 1.49 1.36 3klnD1 ILE 87 HG13 -0.36 0.01 0.04 -0.04 1.21 0.86 3klnD1 ILE 87 HG23 -0.26 -0.00 0.00 -0.04 0.93 0.63 3klnD1 ILE 87 HD13 -1.08 -0.00 -0.06 -0.04 0.88 -0.30 3klnD1 ILE 88 H -0.00 0.60 0.36 -0.55 8.25 8.65 3klnD1 ILE 88 HA 0.11 0.14 0.65 -0.75 4.18 4.32 3klnD1 ILE 88 HB 0.00 -0.07 0.05 -0.04 1.89 1.83 3klnD1 ILE 88 HG12 0.01 0.05 -0.23 -0.04 1.49 1.28 3klnD1 ILE 88 HG13 0.02 -0.08 -0.34 -0.04 1.21 0.77 3klnD1 ILE 88 HG23 -0.01 0.04 -0.27 -0.04 0.93 0.65 3klnD1 ILE 88 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.66 3klnD1 ASN 89 H 0.07 0.19 -0.10 -0.55 8.53 8.13 3klnD1 ASN 89 HA 0.07 0.05 0.09 -0.75 4.76 4.22 3klnD1 ASN 89 HB2 0.07 -0.06 -0.08 -0.04 2.88 2.77 3klnD1 ASN 89 HB3 0.07 0.02 0.21 -0.04 2.79 3.05 3klnD1 ASN 89 HD21 0.03 0.04 0.00 -0.04 7.03 7.07 3klnD1 ASN 89 HD22 0.05 0.04 0.06 -0.04 7.74 7.85 3klnD1 CYS 90 H -0.05 0.45 -0.20 -0.55 8.50 8.14 3klnD1 CYS 90 HA -0.07 0.16 0.43 -0.75 4.58 4.35 3klnD1 CYS 90 HB2 -0.37 -0.00 -0.07 -0.04 2.97 2.49 3klnD1 CYS 90 HB3 -0.49 0.06 -0.09 -0.04 2.97 2.40 3klnD1 PRO 91 HA 0.09 0.02 0.44 -0.51 4.44 4.48 3klnD1 PRO 91 HB2 0.04 -0.09 0.00 -0.04 2.28 2.19 3klnD1 PRO 91 HB3 0.06 0.05 0.10 -0.04 2.02 2.20 3klnD1 PRO 91 HG2 0.17 0.07 0.08 -0.04 2.03 2.31 3klnD1 PRO 91 HG3 0.14 0.12 0.10 -0.04 2.03 2.35 3klnD1 PRO 91 HD2 -0.13 0.09 0.17 -0.04 3.68 3.76 3klnD1 PRO 91 HD3 0.23 0.26 0.24 -0.04 3.65 4.34 3klnD1 GLN 92 H 0.09 0.16 0.19 -0.55 8.47 8.36 3klnD1 GLN 92 HA 0.22 0.10 0.30 -0.75 4.36 4.23 3klnD1 GLN 92 HB2 0.05 -0.04 0.16 -0.04 2.15 2.28 3klnD1 GLN 92 HB3 0.02 0.07 -0.03 -0.04 2.02 2.03 3klnD1 GLN 92 HG2 -0.03 0.04 0.02 -0.04 2.40 2.39 3klnD1 GLN 92 HG3 -0.10 0.03 0.08 -0.04 2.39 2.36 3klnD1 GLN 92 HE21 0.08 -0.14 -0.06 -0.04 6.97 6.82 3klnD1 GLN 92 HE22 0.05 0.05 0.02 -0.04 7.69 7.77 3klnD1 ASP 93 H 0.03 -0.02 -0.29 -0.55 8.40 7.57 3klnD1 ASP 93 HA -0.03 0.22 0.49 -0.75 4.63 4.56 3klnD1 ASP 93 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 3klnD1 ASP 93 HB3 -0.00 -0.02 -0.03 -0.04 2.70 2.61 3klnD1 ILE 94 H -0.02 0.19 -0.55 -0.55 8.25 7.32 3klnD1 ILE 94 HA -0.06 -0.01 0.23 -0.75 4.18 3.58 3klnD1 ILE 94 HB -0.09 0.05 -0.01 -0.04 1.89 1.79 3klnD1 ILE 94 HG12 -0.09 0.01 -0.08 -0.04 1.49 1.30 3klnD1 ILE 94 HG13 -0.00 -0.02 0.01 -0.04 1.21 1.15 3klnD1 ILE 94 HG23 -0.16 -0.01 -0.33 -0.04 0.93 0.39 3klnD1 ILE 94 HD13 -0.29 0.00 -0.13 -0.04 0.88 0.42 3klnD1 GLU 95 H -0.10 0.12 0.11 -0.55 8.60 8.19 3klnD1 GLU 95 HA -0.21 0.15 0.74 -0.75 4.29 4.22 3klnD1 GLU 95 HB2 -0.08 0.08 0.13 -0.04 2.09 2.18 3klnD1 GLU 95 HB3 -0.09 -0.03 0.19 -0.04 1.99 2.01 3klnD1 GLU 95 HG2 -0.12 -0.17 -0.07 -0.04 2.34 1.93 3klnD1 GLU 95 HG3 -0.09 0.06 0.06 -0.04 2.34 2.34 3klnD1 HIS 96 H -0.31 0.25 0.10 -0.55 8.41 7.90 3klnD1 HIS 96 HA -0.15 0.06 0.07 -0.75 4.63 3.86 3klnD1 HIS 96 HB2 -0.14 0.01 0.04 -0.04 3.26 3.14 3klnD1 HIS 96 HB3 -0.14 0.02 -0.03 -0.04 3.20 3.00 3klnD1 HIS 96 HD2 -0.03 0.02 -0.00 -0.04 6.97 6.91 3klnD1 HIS 96 HE1 0.07 -0.02 -0.06 -0.04 7.75 7.69 3klnD1 LYS 97 H -0.23 0.08 -0.22 -0.55 8.42 7.50 3klnD1 LYS 97 HA -1.41 0.11 0.41 -0.75 4.32 2.67 3klnD1 LYS 97 HB2 -0.23 -0.01 -0.02 -0.04 1.87 1.57 3klnD1 LYS 97 HB3 -0.31 0.08 0.01 -0.04 1.79 1.53 3klnD1 LYS 97 HG2 -0.18 0.05 0.02 -0.04 1.46 1.31 3klnD1 LYS 97 HG3 -0.14 -0.10 0.02 -0.04 1.46 1.20 3klnD1 LYS 97 HD2 -0.07 -0.00 -0.00 -0.04 1.69 1.57 3klnD1 LYS 97 HD3 -0.11 0.01 -0.02 -0.04 1.68 1.52 3klnD1 LYS 97 HE2 -0.09 0.02 -0.01 -0.04 2.99 2.87 3klnD1 LYS 97 HE3 -0.12 0.02 -0.02 -0.04 2.99 2.83 3klnD1 LEU 98 H -0.21 0.37 -0.28 -0.55 8.37 7.70 3klnD1 LEU 98 HA -0.13 0.05 0.26 -0.75 4.35 3.78 3klnD1 LEU 98 HB2 -0.03 0.05 -0.01 -0.04 1.64 1.61 3klnD1 LEU 98 HB3 0.02 -0.02 0.10 -0.04 1.64 1.70 3klnD1 LEU 98 HG -0.09 0.05 0.14 -0.04 1.64 1.69 3klnD1 LEU 98 HD13 0.01 -0.03 0.05 -0.04 0.93 0.91 3klnD1 LEU 98 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.77 3klnD1 LEU 99 H -0.29 0.55 -0.81 -0.55 8.37 7.28 3klnD1 LEU 99 HA 0.37 0.09 0.59 -0.75 4.35 4.64 3klnD1 LEU 99 HB2 -0.06 0.29 0.08 -0.04 1.64 1.91 3klnD1 LEU 99 HB3 0.21 -0.03 -0.02 -0.04 1.64 1.76 3klnD1 LEU 99 HG -0.04 -0.04 -0.16 -0.04 1.64 1.36 3klnD1 LEU 99 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 3klnD1 LEU 99 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 3klnD1 PHE 100 H -0.30 0.51 0.02 -0.55 8.34 8.02 3klnD1 PHE 100 HA 0.19 0.09 0.39 -0.75 4.62 4.54 3klnD1 PHE 100 HB2 -0.00 0.02 0.06 -0.04 3.15 3.19 3klnD1 PHE 100 HB3 0.10 0.05 0.02 -0.04 3.06 3.20 3klnD1 PHE 100 HD2 -0.17 0.01 -0.07 -0.04 7.28 7.01 3klnD1 PHE 100 HE2 -0.54 -0.05 -0.10 -0.04 7.38 6.65 3klnD1 PHE 100 HZ -0.19 -0.02 -0.51 -0.04 7.32 6.57 3klnD1 LYS 101 H -0.01 0.15 -0.47 -0.55 8.42 7.53 3klnD1 LYS 101 HA -0.07 0.05 0.24 -0.75 4.32 3.78 3klnD1 LYS 101 HB2 -0.31 0.04 0.12 -0.04 1.87 1.68 3klnD1 LYS 101 HB3 -0.22 -0.00 0.05 -0.04 1.79 1.58 3klnD1 LYS 101 HG2 -0.71 0.13 -0.04 -0.04 1.46 0.80 3klnD1 LYS 101 HG3 -1.43 -0.02 -0.41 -0.04 1.46 -0.45 3klnD1 LYS 101 HD2 -0.76 -0.09 -0.04 -0.04 1.69 0.76 3klnD1 LYS 101 HD3 -0.45 0.01 0.01 -0.04 1.68 1.21 3klnD1 LYS 101 HE2 -0.15 -0.09 0.02 -0.04 2.99 2.72 3klnD1 LYS 101 HE3 -0.19 0.02 0.04 -0.04 2.99 2.83 3klnD1 TRP 102 H 0.22 0.36 -0.91 -0.55 7.97 7.09 3klnD1 TRP 102 HA 0.19 0.05 0.80 -0.75 4.62 4.91 3klnD1 TRP 102 HB2 0.17 0.07 0.19 -0.04 3.23 3.62 3klnD1 TRP 102 HB3 0.16 -0.09 0.02 -0.04 3.23 3.28 3klnD1 TRP 102 HD1 0.09 0.24 0.15 -0.04 7.22 7.67 3klnD1 TRP 102 HE1 0.18 -0.02 -0.03 -0.04 10.20 10.29 3klnD1 TRP 102 HE3 0.14 0.04 -0.04 -0.04 7.59 7.69 3klnD1 TRP 102 HZ2 0.07 -0.04 -0.07 -0.04 7.44 7.37 3klnD1 TRP 102 HZ3 -1.34 0.01 -0.07 -0.04 7.13 5.69 3klnD1 TRP 102 HH2 -0.26 -0.04 -0.06 -0.04 7.19 6.79 3klnD1 ASN 103 H 0.27 0.18 0.09 -0.55 8.53 8.52 3klnD1 ASN 103 HA 0.21 0.17 0.29 -0.75 4.76 4.67 3klnD1 ASN 103 HB2 0.14 0.01 0.08 -0.04 2.88 3.06 3klnD1 ASN 103 HB3 0.11 0.02 0.09 -0.04 2.79 2.96 3klnD1 ASN 103 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 3klnD1 ASN 103 HD22 0.07 -0.01 0.02 -0.04 7.74 7.77 3klnD1 ASN 104 H 0.27 -0.04 -0.27 -0.55 8.53 7.95 3klnD1 ASN 104 HA 0.11 0.27 0.80 -0.75 4.76 5.19 3klnD1 ASN 104 HB2 0.15 0.01 0.04 -0.04 2.88 3.04 3klnD1 ASN 104 HB3 0.11 -0.13 0.26 -0.04 2.79 2.98 3klnD1 ASN 104 HD21 0.06 -0.06 -0.06 -0.04 7.03 6.92 3klnD1 ASN 104 HD22 0.10 -0.23 -0.37 -0.04 7.74 7.20 3klnD1 LEU 105 H 0.26 0.38 -0.20 -0.55 8.37 8.27 3klnD1 LEU 105 HA 0.14 0.06 0.46 -0.75 4.35 4.24 3klnD1 LEU 105 HB2 0.36 0.09 0.14 -0.04 1.64 2.19 3klnD1 LEU 105 HB3 0.29 0.03 0.08 -0.04 1.64 2.00 3klnD1 LEU 105 HG 0.14 -0.08 -0.20 -0.04 1.64 1.46 3klnD1 LEU 105 HD13 -0.07 0.05 0.05 -0.04 0.93 0.92 3klnD1 LEU 105 HD23 0.26 -0.00 -0.07 -0.04 0.89 1.04 3klnD1 ALA 106 H 0.07 0.68 0.57 -0.55 8.40 9.18 3klnD1 ALA 106 HA 0.06 0.20 0.84 -0.75 4.34 4.69 3klnD1 ALA 106 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 3klnD1 GLY 107 H 0.06 0.28 0.37 -0.55 8.43 8.60 3klnD1 GLY 107 HA2 0.07 0.04 0.35 -0.51 4.01 3.96 3klnD1 GLY 107 HA3 0.09 0.04 0.33 -0.51 4.01 3.96 3klnD1 VAL 108 H -0.09 0.46 0.18 -0.55 8.24 8.24 3klnD1 VAL 108 HA -0.11 0.15 0.89 -0.75 4.13 4.30 3klnD1 VAL 108 HB -0.09 -0.04 0.07 -0.04 2.12 2.02 3klnD1 VAL 108 HG13 -0.52 -0.02 -0.17 -0.04 0.97 0.23 3klnD1 VAL 108 HG23 -0.04 -0.01 -0.29 -0.04 0.95 0.57 3klnD1 PHE 109 H 0.06 0.60 0.18 -0.55 8.34 8.63 3klnD1 PHE 109 HA 0.22 0.18 0.94 -0.75 4.62 5.21 3klnD1 PHE 109 HB2 -0.02 -0.03 0.16 -0.04 3.15 3.22 3klnD1 PHE 109 HB3 0.05 -0.04 0.05 -0.04 3.06 3.08 3klnD1 PHE 109 HD2 0.00 0.06 -0.11 -0.04 7.28 7.19 3klnD1 PHE 109 HE2 -0.43 0.08 -0.14 -0.04 7.38 6.85 3klnD1 PHE 109 HZ -0.49 -0.06 -0.15 -0.04 7.32 6.58 3klnD1 TYR 110 H 0.47 0.14 0.12 -0.55 8.29 8.48 3klnD1 TYR 110 HA 0.07 0.27 0.68 -0.75 4.56 4.82 3klnD1 TYR 110 HB2 0.09 -0.03 -0.03 -0.04 3.06 3.05 3klnD1 TYR 110 HB3 0.05 -0.01 -0.01 -0.04 2.98 2.96 3klnD1 TYR 110 HD2 0.05 0.01 -0.18 -0.04 7.15 6.99 3klnD1 TYR 110 HE2 0.00 0.09 -0.07 -0.04 6.85 6.83 3klnD1 ILE 111 H 0.18 0.55 0.02 -0.55 8.25 8.45 3klnD1 ILE 111 HA 0.09 -0.05 0.08 -0.75 4.18 3.54 3klnD1 ILE 111 HB 0.09 0.07 -0.25 -0.04 1.89 1.77 3klnD1 ILE 111 HG12 0.06 0.01 0.00 -0.04 1.49 1.51 3klnD1 ILE 111 HG13 0.07 -0.05 0.05 -0.04 1.21 1.23 3klnD1 ILE 111 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.87 3klnD1 ILE 111 HD13 0.06 0.03 -0.01 -0.04 0.88 0.92 3klnD1 ASP 112 H 0.14 -0.01 -0.56 -0.55 8.40 7.42 3klnD1 ASP 112 HA 0.07 0.29 0.96 -0.75 4.63 5.20 3klnD1 ASP 112 HB2 0.05 0.01 0.15 -0.04 2.71 2.87 3klnD1 ASP 112 HB3 0.05 0.04 -0.06 -0.04 2.70 2.69 3klnD1 ASP 113 H 0.14 0.61 -0.03 -0.55 8.40 8.58 3klnD1 ASP 113 HA 0.13 0.10 0.82 -0.75 4.63 4.92 3klnD1 ASP 113 HB2 0.24 0.08 0.14 -0.04 2.71 3.13 3klnD1 ASP 113 HB3 0.21 0.02 0.02 -0.04 2.70 2.92 3klnD1 ASP 114 H 0.08 0.09 0.13 -0.55 8.40 8.15 3klnD1 ASP 114 HA 0.02 0.28 0.79 -0.75 4.63 4.97 3klnD1 ASP 114 HB2 0.01 -0.05 0.17 -0.04 2.71 2.80 3klnD1 ASP 114 HB3 0.03 0.14 0.08 -0.04 2.70 2.90 3klnD1 MET 115 H -0.01 0.23 0.15 -0.55 8.47 8.29 3klnD1 MET 115 HA -0.08 0.08 0.30 -0.75 4.52 4.07 3klnD1 MET 115 HB2 -0.03 0.00 0.11 -0.04 2.15 2.19 3klnD1 MET 115 HB3 -0.06 0.10 0.03 -0.04 2.03 2.05 3klnD1 MET 115 HG2 -0.04 -0.03 0.01 -0.04 2.63 2.53 3klnD1 MET 115 HG3 -0.04 0.06 0.02 -0.04 2.56 2.55 3klnD1 MET 115 HE3 -0.08 0.01 -0.08 -0.04 2.10 1.91 3klnD1 ASP 116 H -0.01 0.02 -0.34 -0.55 8.40 7.52 3klnD1 ASP 116 HA -0.03 0.19 0.56 -0.75 4.63 4.59 3klnD1 ASP 116 HB2 0.01 -0.08 0.06 -0.04 2.71 2.67 3klnD1 ASP 116 HB3 0.01 0.07 -0.03 -0.04 2.70 2.71 3klnD1 THR 117 H 0.03 0.11 -0.11 -0.55 8.28 7.75 3klnD1 THR 117 HA 0.04 0.11 0.55 -0.75 4.39 4.34 3klnD1 THR 117 HB 0.14 0.09 0.12 -0.04 4.32 4.63 3klnD1 THR 117 HG23 0.41 0.01 -0.08 -0.04 1.22 1.51 3klnD1 LEU 118 H -0.08 0.39 -0.12 -0.55 8.37 8.01 3klnD1 LEU 118 HA -0.79 0.02 0.37 -0.75 4.35 3.20 3klnD1 LEU 118 HB2 -0.38 -0.04 -0.02 -0.04 1.64 1.16 3klnD1 LEU 118 HB3 -0.25 0.05 0.02 -0.04 1.64 1.41 3klnD1 LEU 118 HG -0.46 0.07 -0.23 -0.04 1.64 0.97 3klnD1 LEU 118 HD13 -1.23 -0.01 -0.07 -0.04 0.93 -0.43 3klnD1 LEU 118 HD23 -0.23 -0.00 -0.11 -0.04 0.89 0.51 3klnD1 ILE 119 H -0.15 0.38 -0.40 -0.55 8.25 7.52 3klnD1 ILE 119 HA -0.17 0.07 0.41 -0.75 4.18 3.73 3klnD1 ILE 119 HB -0.08 0.02 0.14 -0.04 1.89 1.92 3klnD1 ILE 119 HG12 -0.11 0.18 0.07 -0.04 1.49 1.59 3klnD1 ILE 119 HG13 -0.07 -0.02 -0.00 -0.04 1.21 1.07 3klnD1 ILE 119 HG23 -0.07 0.01 -0.09 -0.04 0.93 0.74 3klnD1 ILE 119 HD13 -0.11 0.00 -0.10 -0.04 0.88 0.64 3klnD1 LYS 120 H -0.15 0.39 -0.12 -0.55 8.42 7.99 3klnD1 LYS 120 HA -0.10 0.06 0.44 -0.75 4.32 3.97 3klnD1 LYS 120 HB2 -0.05 0.04 0.16 -0.04 1.87 1.98 3klnD1 LYS 120 HB3 -0.25 -0.01 0.22 -0.04 1.79 1.70 3klnD1 LYS 120 HG2 -0.08 0.00 -0.24 -0.04 1.46 1.10 3klnD1 LYS 120 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 3klnD1 LYS 120 HD2 0.10 -0.01 0.01 -0.04 1.69 1.76 3klnD1 LYS 120 HD3 0.35 -0.04 -0.00 -0.04 1.68 1.95 3klnD1 LYS 120 HE2 0.31 0.01 -0.03 -0.04 2.99 3.23 3klnD1 LYS 120 HE3 0.13 0.03 -0.02 -0.04 2.99 3.09 3klnD1 GLY 121 H -0.81 0.53 -0.01 -0.55 8.43 7.59 3klnD1 GLY 121 HA2 -1.19 -0.01 0.39 -0.51 4.01 2.70 3klnD1 GLY 121 HA3 -0.91 0.04 0.25 -0.51 4.01 2.88 3klnD1 MET 122 H -0.20 0.60 -0.23 -0.55 8.47 8.09 3klnD1 MET 122 HA 0.01 -0.03 0.20 -0.75 4.52 3.95 3klnD1 MET 122 HB2 -0.15 0.13 0.08 -0.04 2.15 2.18 3klnD1 MET 122 HB3 -0.08 -0.01 -0.09 -0.04 2.03 1.81 3klnD1 MET 122 HG2 -0.34 0.05 -0.01 -0.04 2.63 2.29 3klnD1 MET 122 HG3 -0.18 -0.03 -0.09 -0.04 2.56 2.21 3klnD1 MET 122 HE3 -0.02 0.01 -0.13 -0.04 2.10 1.92 3klnD1 SER 123 H -0.10 0.50 -0.31 -0.55 8.46 8.00 3klnD1 SER 123 HA -0.02 0.03 0.45 -0.75 4.49 4.19 3klnD1 SER 123 HB2 -0.06 0.20 0.21 -0.04 3.95 4.26 3klnD1 SER 123 HB3 -0.01 -0.05 -0.03 -0.04 3.93 3.79 3klnD1 LYS 124 H -0.01 0.49 -0.08 -0.55 8.42 8.26 3klnD1 LYS 124 HA 0.06 0.06 0.58 -0.75 4.32 4.27 3klnD1 LYS 124 HB2 0.18 0.13 0.08 -0.04 1.87 2.22 3klnD1 LYS 124 HB3 0.18 -0.06 -0.04 -0.04 1.79 1.83 3klnD1 LYS 124 HG2 0.11 -0.02 0.00 -0.04 1.46 1.52 3klnD1 LYS 124 HG3 0.08 0.13 0.01 -0.04 1.46 1.63 3klnD1 LYS 124 HD2 0.60 -0.04 -0.08 -0.04 1.69 2.13 3klnD1 LYS 124 HD3 0.28 -0.00 -0.02 -0.04 1.68 1.89 3klnD1 LYS 124 HE2 0.24 -0.04 -0.07 -0.04 2.99 3.08 3klnD1 LYS 124 HE3 0.24 -0.04 -0.03 -0.04 2.99 3.12 3klnD1 ILE 125 H 0.05 0.44 -0.23 -0.55 8.25 7.95 3klnD1 ILE 125 HA 0.07 0.24 0.36 -0.75 4.18 4.10 3klnD1 ILE 125 HB 0.06 0.05 0.01 -0.04 1.89 1.97 3klnD1 ILE 125 HG12 0.16 0.02 -0.20 -0.04 1.49 1.42 3klnD1 ILE 125 HG13 0.12 0.34 -0.09 -0.04 1.21 1.54 3klnD1 ILE 125 HG23 0.07 0.02 -0.06 -0.04 0.93 0.93 3klnD1 ILE 125 HD13 0.18 -0.06 -0.23 -0.04 0.88 0.73 3klnD1 LEU 126 H 0.02 0.49 -0.17 -0.55 8.37 8.16 3klnD1 LEU 126 HA 0.02 0.07 0.52 -0.75 4.35 4.20 3klnD1 LEU 126 HB2 -0.00 0.10 0.16 -0.04 1.64 1.85 3klnD1 LEU 126 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 3klnD1 LEU 126 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 3klnD1 LEU 126 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 3klnD1 LEU 126 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 3klnD1 GLN 127 H 0.03 0.20 -0.67 -0.55 8.47 7.48 3klnD1 GLN 127 HA 0.02 0.08 0.57 -0.75 4.36 4.27 3klnD1 GLN 127 HB2 0.04 0.15 0.15 -0.04 2.15 2.45 3klnD1 GLN 127 HB3 0.02 -0.09 0.14 -0.04 2.02 2.06 3klnD1 GLN 127 HG2 0.02 0.43 0.14 -0.04 2.40 2.95 3klnD1 GLN 127 HG3 0.03 -0.12 0.05 -0.04 2.39 2.30 3klnD1 GLN 127 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.87 3klnD1 GLN 127 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 3klnD1 ASP 128 H 0.03 0.33 -0.53 -0.55 8.40 7.68 3klnD1 ASP 128 HA 0.03 0.11 0.33 -0.75 4.63 4.35 3klnD1 ASP 128 HB2 0.02 0.46 0.47 -0.04 2.71 3.61 3klnD1 ASP 128 HB3 0.01 -0.10 0.26 -0.04 2.70 2.83 3klnD1 GLU 129 H 0.05 0.36 -0.03 -0.55 8.60 8.43 3klnD1 GLU 129 HA 0.04 0.12 0.71 -0.75 4.29 4.39 3klnD1 GLU 129 HB2 0.10 -0.04 -0.07 -0.04 2.09 2.04 3klnD1 GLU 129 HB3 0.06 -0.06 0.13 -0.04 1.99 2.07 3klnD1 GLU 129 HG2 0.04 0.02 -0.17 -0.04 2.34 2.20 3klnD1 GLU 129 HG3 0.07 0.50 0.11 -0.04 2.34 2.97 3klnD1 MET 130 H 0.06 0.14 0.19 -0.55 8.47 8.31 3klnD1 MET 130 HA 0.10 0.34 0.92 -0.75 4.52 5.13 3klnD1 MET 130 HB2 0.02 -0.13 0.07 -0.04 2.15 2.07 3klnD1 MET 130 HB3 0.05 -0.03 0.07 -0.04 2.03 2.07 3klnD1 MET 130 HG2 0.03 0.12 0.11 -0.04 2.63 2.84 3klnD1 MET 130 HG3 0.02 -0.00 -0.31 -0.04 2.56 2.23 3klnD1 MET 130 HE3 -0.06 0.02 -0.05 -0.04 2.10 1.97 3klnD1 TRP 131 H 0.19 0.45 0.29 -0.55 7.97 8.35 3klnD1 TRP 131 HA -0.05 0.21 0.86 -0.75 4.62 4.89 3klnD1 TRP 131 HB2 -0.05 0.10 -0.03 -0.04 3.23 3.21 3klnD1 TRP 131 HB3 -0.25 -0.11 0.20 -0.04 3.23 3.03 3klnD1 TRP 131 HD1 -0.81 0.07 0.13 -0.04 7.22 6.57 3klnD1 TRP 131 HE1 -0.13 -0.08 0.02 -0.04 10.20 9.97 3klnD1 TRP 131 HE3 0.01 0.10 -0.04 -0.04 7.59 7.62 3klnD1 TRP 131 HZ2 0.06 -0.07 0.01 -0.04 7.44 7.40 3klnD1 TRP 131 HZ3 0.03 0.05 -0.08 -0.04 7.13 7.09 3klnD1 TRP 131 HH2 0.04 -0.01 -0.02 -0.04 7.19 7.17 3klnD1 LEU 132 H -0.11 0.30 -0.14 -0.55 8.37 7.87 3klnD1 LEU 132 HA -0.07 0.07 0.79 -0.75 4.35 4.38 3klnD1 LEU 132 HB2 -0.03 0.06 0.03 -0.04 1.64 1.65 3klnD1 LEU 132 HB3 0.04 -0.11 -0.00 -0.04 1.64 1.53 3klnD1 LEU 132 HG 0.02 -0.05 -0.21 -0.04 1.64 1.36 3klnD1 LEU 132 HD13 0.04 0.04 -0.11 -0.04 0.93 0.87 3klnD1 LEU 132 HD23 0.12 0.01 -0.30 -0.04 0.89 0.68 3klnD1 THR 133 H -0.05 0.10 0.18 -0.55 8.28 7.96 3klnD1 THR 133 HA -0.21 0.15 0.56 -0.75 4.39 4.13 3klnD1 THR 133 HB 0.00 0.01 0.18 -0.04 4.32 4.46 3klnD1 THR 133 HG23 -0.10 -0.04 -0.01 -0.04 1.22 1.03 3klnD1 ARG 134 H -0.13 0.17 0.17 -0.55 8.46 8.13 3klnD1 ARG 134 HA -0.08 0.18 0.58 -0.75 4.34 4.28 3klnD1 ARG 134 HB2 -0.08 -0.04 0.17 -0.04 1.90 1.91 3klnD1 ARG 134 HB3 -0.06 0.05 -0.02 -0.04 1.80 1.73 3klnD1 ARG 134 HG2 -0.06 0.04 0.06 -0.04 1.67 1.67 3klnD1 ARG 134 HG3 -0.09 0.02 0.05 -0.04 1.67 1.62 3klnD1 ARG 134 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 3klnD1 ARG 134 HD3 -0.05 0.04 0.02 -0.04 3.22 3.19 3klnD1 LYS 135 H -0.10 0.07 -0.07 -0.55 8.42 7.76 3klnD1 LYS 135 HA -0.09 0.16 0.48 -0.75 4.32 4.11 3klnD1 LYS 135 HB2 -0.14 -0.05 0.06 -0.04 1.87 1.70 3klnD1 LYS 135 HB3 -0.22 0.06 -0.04 -0.04 1.79 1.55 3klnD1 LYS 135 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.34 3klnD1 LYS 135 HG3 -0.00 0.06 0.02 -0.04 1.46 1.50 3klnD1 LYS 135 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 3klnD1 LYS 135 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 3klnD1 LYS 135 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3klnD1 LYS 135 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3klnD1 LEU 136 H -0.17 0.02 -0.29 -0.55 8.37 7.39 3klnD1 LEU 136 HA -0.34 0.08 0.44 -0.75 4.35 3.78 3klnD1 LEU 136 HB2 -0.06 -0.00 0.05 -0.04 1.64 1.58 3klnD1 LEU 136 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.66 3klnD1 LEU 136 HG 0.23 0.07 -0.32 -0.04 1.64 1.59 3klnD1 LEU 136 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.83 3klnD1 LEU 136 HD23 0.14 0.01 -0.08 -0.04 0.89 0.91 3klnD1 ALA 137 H -0.00 0.47 -0.14 -0.55 8.40 8.18 3klnD1 ALA 137 HA 0.21 0.06 0.44 -0.75 4.34 4.29 3klnD1 ALA 137 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 3klnD1 GLN 138 H -0.02 0.29 -0.56 -0.55 8.47 7.63 3klnD1 GLN 138 HA 0.03 0.07 0.57 -0.75 4.36 4.27 3klnD1 GLN 138 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 3klnD1 GLN 138 HB3 -0.04 0.07 0.15 -0.04 2.02 2.17 3klnD1 GLN 138 HG2 0.01 0.02 -0.44 -0.04 2.40 1.94 3klnD1 GLN 138 HG3 0.01 -0.04 0.04 -0.04 2.39 2.37 3klnD1 GLN 138 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3klnD1 GLN 138 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 3klnD1 GLU 139 H -0.01 0.37 -0.14 -0.55 8.60 8.27 3klnD1 GLU 139 HA 0.08 0.06 0.58 -0.75 4.29 4.26 3klnD1 GLU 139 HB2 -0.04 0.08 0.16 -0.04 2.09 2.25 3klnD1 GLU 139 HB3 0.15 -0.03 -0.10 -0.04 1.99 1.96 3klnD1 GLU 139 HG2 -0.06 0.11 0.02 -0.04 2.34 2.37 3klnD1 GLU 139 HG3 0.07 -0.16 -0.00 -0.04 2.34 2.21 3klnD1 TYR 140 H 0.16 0.59 -0.07 -0.55 8.29 8.42 3klnD1 TYR 140 HA -0.34 0.07 0.50 -0.75 4.56 4.03 3klnD1 TYR 140 HB2 0.03 0.04 0.18 -0.04 3.06 3.27 3klnD1 TYR 140 HB3 -0.00 0.04 -0.02 -0.04 2.98 2.96 3klnD1 TYR 140 HD2 -0.21 -0.05 -0.09 -0.04 7.15 6.76 3klnD1 TYR 140 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 3klnD1 ILE 141 H 0.15 0.59 -0.04 -0.55 8.25 8.39 3klnD1 ILE 141 HA 0.08 0.02 0.30 -0.75 4.18 3.83 3klnD1 ILE 141 HB 0.05 0.02 0.13 -0.04 1.89 2.04 3klnD1 ILE 141 HG12 0.03 -0.04 0.05 -0.04 1.49 1.50 3klnD1 ILE 141 HG13 0.08 0.34 0.22 -0.04 1.21 1.80 3klnD1 ILE 141 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 3klnD1 ILE 141 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 3klnD1 LEU 142 H 0.07 0.50 -0.32 -0.55 8.37 8.08 3klnD1 LEU 142 HA 0.05 0.01 0.33 -0.75 4.35 3.99 3klnD1 LEU 142 HB2 0.07 0.29 0.25 -0.04 1.64 2.21 3klnD1 LEU 142 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.59 3klnD1 LEU 142 HG 0.04 -0.03 0.03 -0.04 1.64 1.64 3klnD1 LEU 142 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 3klnD1 LEU 142 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.85 3klnD1 HIS 143 H 0.13 0.54 -0.23 -0.55 8.41 8.31 3klnD1 HIS 143 HA 0.00 -0.01 0.45 -0.75 4.63 4.32 3klnD1 HIS 143 HB2 0.12 -0.13 0.10 -0.04 3.26 3.31 3klnD1 HIS 143 HB3 -0.16 0.24 0.26 -0.04 3.20 3.49 3klnD1 HIS 143 HD2 -0.09 -0.14 -0.24 -0.04 6.97 6.46 3klnD1 HIS 143 HE1 -0.27 0.44 -0.07 -0.04 7.75 7.81 3klnD1 TYR 144 H -0.21 0.71 0.01 -0.55 8.29 8.25 3klnD1 TYR 144 HA -0.31 0.17 0.45 -0.75 4.56 4.12 3klnD1 TYR 144 HB2 -0.18 0.06 0.07 -0.04 3.06 2.96 3klnD1 TYR 144 HB3 -0.15 -0.04 -0.04 -0.04 2.98 2.71 3klnD1 TYR 144 HD2 -0.24 0.06 0.01 -0.04 7.15 6.94 3klnD1 TYR 144 HE2 -0.16 -0.01 0.01 -0.04 6.85 6.65 3klnD1 ARG 145 H 0.08 0.67 -0.11 -0.55 8.46 8.55 3klnD1 ARG 145 HA 0.04 -0.01 0.33 -0.75 4.34 3.95 3klnD1 ARG 145 HB2 0.03 -0.12 0.11 -0.04 1.90 1.88 3klnD1 ARG 145 HB3 0.05 0.51 0.18 -0.04 1.80 2.50 3klnD1 ARG 145 HG2 0.05 0.12 -0.21 -0.04 1.67 1.58 3klnD1 ARG 145 HG3 0.03 -0.06 -0.20 -0.04 1.67 1.40 3klnD1 ARG 145 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.11 3klnD1 ARG 145 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.10 3klnD1 ALA 146 H 0.10 0.33 -0.66 -0.55 8.40 7.62 3klnD1 ALA 146 HA 0.05 0.12 0.79 -0.75 4.34 4.54 3klnD1 ALA 146 HB3 0.07 0.00 0.12 -0.04 1.41 1.56 3klnD1 GLY 147 H 0.10 0.63 -0.19 -0.55 8.43 8.42 3klnD1 GLY 147 HA2 0.07 0.02 0.30 -0.51 4.01 3.89 3klnD1 GLY 147 HA3 0.06 0.03 0.52 -0.51 4.01 4.11 3klnD1 ASN 148 H 0.19 0.19 -0.10 -0.55 8.53 8.26 3klnD1 ASN 148 HA 0.12 0.00 0.41 -0.75 4.76 4.54 3klnD1 ASN 148 HB2 0.42 0.07 -0.07 -0.04 2.88 3.26 3klnD1 ASN 148 HB3 -0.02 -0.04 -0.00 -0.04 2.79 2.68 3klnD1 ASN 148 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.94 3klnD1 ASN 148 HD22 -0.11 -0.04 -0.01 -0.04 7.74 7.53 3klnD1 SER 149 H 0.14 0.06 0.06 -0.55 8.46 8.17 3klnD1 SER 149 HA 0.31 0.23 0.81 -0.75 4.49 5.08 3klnD1 SER 149 HB2 0.12 0.02 0.10 -0.04 3.95 4.15 3klnD1 SER 149 HB3 0.12 0.09 -0.00 -0.04 3.93 4.09 3klnD1 VAL 150 H 0.06 0.06 0.13 -0.55 8.24 7.95 3klnD1 VAL 150 HA 0.08 0.15 0.44 -0.75 4.13 4.04 3klnD1 VAL 150 HB -0.01 -0.05 0.10 -0.04 2.12 2.11 3klnD1 VAL 150 HG13 -0.10 -0.03 -0.19 -0.04 0.97 0.61 3klnD1 VAL 150 HG23 0.00 0.11 0.06 -0.04 0.95 1.08 3klnD1 VAL 151 H -0.03 0.22 0.07 -0.55 8.24 7.95 3klnD1 VAL 151 HA -0.07 0.13 0.82 -0.75 4.13 4.25 3klnD1 VAL 151 HB -0.08 0.01 -0.04 -0.04 2.12 1.97 3klnD1 VAL 151 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.77 3klnD1 VAL 151 HG23 0.06 0.05 -0.08 -0.04 0.95 0.93 3klnD1 THR 152 H -0.06 0.12 0.00 -0.55 8.28 7.79 3klnD1 THR 152 HA -0.11 0.19 0.40 -0.75 4.39 4.11 3klnD1 THR 152 HB -0.04 0.05 0.00 -0.04 4.32 4.29 3klnD1 THR 152 HG23 -0.03 -0.00 0.05 -0.04 1.22 1.20 3klnD1 HIS 193 HA -0.04 0.02 0.22 -0.75 4.63 4.07 3klnD1 HIS 193 HB2 -0.03 0.04 0.06 -0.04 3.26 3.29 3klnD1 HIS 193 HB3 -0.04 -0.02 0.02 -0.04 3.20 3.12 3klnD1 HIS 193 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.90 3klnD1 HIS 193 HE1 -0.02 0.02 -0.00 -0.04 7.75 7.71 3klnD1 LEU 194 H -0.07 0.23 0.11 -0.55 8.37 8.10 3klnD1 LEU 194 HA -0.24 0.12 0.53 -0.75 4.35 4.00 3klnD1 LEU 194 HB2 -0.21 0.01 0.06 -0.04 1.64 1.46 3klnD1 LEU 194 HB3 -0.27 0.00 0.05 -0.04 1.64 1.38 3klnD1 LEU 194 HG -0.06 0.00 0.05 -0.04 1.64 1.59 3klnD1 LEU 194 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 3klnD1 LEU 194 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 3klnD1 HIS 195 H -0.13 0.20 -0.21 -0.55 8.41 7.72 3klnD1 HIS 195 HA -0.75 0.12 0.48 -0.75 4.63 3.72 3klnD1 HIS 195 HB2 -0.25 -0.01 0.04 -0.04 3.26 3.00 3klnD1 HIS 195 HB3 -0.15 0.05 -0.00 -0.04 3.20 3.05 3klnD1 HIS 195 HD2 -0.07 0.01 -0.19 -0.04 6.97 6.68 3klnD1 HIS 195 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 3klnD1 ASN 196 H -0.09 0.24 -0.39 -0.55 8.53 7.74 3klnD1 ASN 196 HA -0.08 0.13 0.65 -0.75 4.76 4.70 3klnD1 ASN 196 HB2 0.01 0.19 0.09 -0.04 2.88 3.13 3klnD1 ASN 196 HB3 -0.01 0.01 0.04 -0.04 2.79 2.80 3klnD1 ASN 196 HD21 0.03 -0.01 0.00 -0.04 7.03 7.01 3klnD1 ASN 196 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 3klnD1 VAL 197 H -0.17 0.20 -0.27 -0.55 8.24 7.45 3klnD1 VAL 197 HA -0.10 0.25 0.76 -0.75 4.13 4.29 3klnD1 VAL 197 HB -0.11 -0.03 -0.10 -0.04 2.12 1.85 3klnD1 VAL 197 HG13 -0.12 0.00 0.44 -0.04 0.97 1.25 3klnD1 VAL 197 HG23 -0.13 0.09 0.12 -0.04 0.95 0.99 3klnD1 PHE 198 H -0.06 0.26 -0.53 -0.55 8.34 7.45 3klnD1 PHE 198 HA -0.23 0.02 0.67 -0.75 4.62 4.33 3klnD1 PHE 198 HB2 -0.32 0.15 0.07 -0.04 3.15 3.01 3klnD1 PHE 198 HB3 -0.20 0.16 0.20 -0.04 3.06 3.19 3klnD1 PHE 198 HD2 -0.12 -0.02 -0.32 -0.04 7.28 6.77 3klnD1 PHE 198 HE2 -0.05 -0.11 -0.26 -0.04 7.38 6.92 3klnD1 PHE 198 HZ -0.02 -0.11 -0.06 -0.04 7.32 7.09 3klnD1 LYS 199 H -0.08 0.39 -0.64 -0.55 8.42 7.54 3klnD1 LYS 199 HA -0.11 -0.28 0.19 -0.75 4.32 3.36 3klnD1 LYS 199 HB2 -0.07 0.03 0.01 -0.04 1.87 1.80 3klnD1 LYS 199 HB3 -0.08 0.01 0.23 -0.04 1.79 1.91 3klnD1 LYS 199 HG2 -0.08 -0.00 -0.04 -0.04 1.46 1.30 3klnD1 LYS 199 HG3 -0.11 0.10 -0.69 -0.04 1.46 0.72 3klnD1 LYS 199 HD2 -0.12 0.03 -0.06 -0.04 1.69 1.49 3klnD1 LYS 199 HD3 -0.07 -0.00 0.01 -0.04 1.68 1.57 3klnD1 LYS 199 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.87 3klnD1 LYS 199 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.82 3klnD1 LYS 200 H -0.09 0.18 0.02 -0.55 8.42 7.98 3klnD1 LYS 200 HA -0.10 -0.01 0.29 -0.75 4.32 3.75 3klnD1 LYS 200 HB2 -0.06 0.07 0.14 -0.04 1.87 1.98 3klnD1 LYS 200 HB3 -0.06 0.02 0.12 -0.04 1.79 1.84 3klnD1 LYS 200 HG2 -0.05 0.00 0.01 -0.04 1.46 1.38 3klnD1 LYS 200 HG3 -0.05 0.03 -0.08 -0.04 1.46 1.32 3klnD1 LYS 200 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 3klnD1 LYS 200 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 3klnD1 LYS 200 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3klnD1 LYS 200 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.94 3klnD1 ILE 201 H -0.22 0.17 -0.20 -0.55 8.25 7.45 3klnD1 ILE 201 HA -0.48 0.19 0.76 -0.75 4.18 3.89 3klnD1 ILE 201 HB -0.42 0.19 0.18 -0.04 1.89 1.81 3klnD1 ILE 201 HG12 -1.98 0.02 0.04 -0.04 1.49 -0.48 3klnD1 ILE 201 HG13 -0.73 -0.03 -0.05 -0.04 1.21 0.35 3klnD1 ILE 201 HG23 -0.73 -0.03 -0.17 -0.04 0.93 -0.04 3klnD1 ILE 201 HD13 -1.00 0.01 -0.06 -0.04 0.88 -0.21 3klnD1 ASN 202 H -0.17 -0.01 -0.36 -0.55 8.53 7.45 3klnD1 ASN 202 HA -0.11 0.14 0.25 -0.75 4.76 4.28 3klnD1 ASN 202 HB2 -0.07 0.24 -0.01 -0.04 2.88 2.99 3klnD1 ASN 202 HB3 -0.07 -0.04 0.26 -0.04 2.79 2.90 3klnD1 ASN 202 HD21 -0.06 -0.04 0.01 -0.04 7.03 6.90 3klnD1 ASN 202 HD22 -0.07 0.04 0.03 -0.04 7.74 7.69 3klnD1 ALA 203 H -0.27 0.05 -0.10 -0.55 8.40 7.53 3klnD1 ALA 203 HA -0.25 0.05 0.45 -0.75 4.34 3.84 3klnD1 ALA 203 HB3 -0.91 0.04 -0.06 -0.04 1.41 0.45 3klnD1 LYS 204 H -0.14 0.14 0.17 -0.55 8.42 8.03 3klnD1 LYS 204 HA -0.08 0.15 0.50 -0.75 4.32 4.14 3klnD1 LYS 204 HB2 -0.06 -0.05 0.08 -0.04 1.87 1.79 3klnD1 LYS 204 HB3 -0.09 0.01 0.08 -0.04 1.79 1.75 3klnD1 LYS 204 HG2 -0.18 0.04 -0.00 -0.04 1.46 1.27 3klnD1 LYS 204 HG3 -0.13 0.07 0.05 -0.04 1.46 1.40 3klnD1 LYS 204 HD2 -0.17 -0.01 0.02 -0.04 1.69 1.48 3klnD1 LYS 204 HD3 -0.36 0.00 0.01 -0.04 1.68 1.29 3klnD1 LYS 204 HE2 -0.45 0.01 0.00 -0.04 2.99 2.51 3klnD1 LYS 204 HE3 -0.32 0.02 0.02 -0.04 2.99 2.66 3klnD1 ASN 205 H -0.18 0.04 -0.19 -0.55 8.53 7.64 3klnD1 ASN 205 HA 0.12 0.23 0.37 -0.75 4.76 4.73 3klnD1 ASN 205 HB2 0.06 -0.14 0.21 -0.04 2.88 2.96 3klnD1 ASN 205 HB3 0.04 0.25 -0.04 -0.04 2.79 3.00 3klnD1 ASN 205 HD21 0.04 0.07 -0.06 -0.04 7.03 7.04 3klnD1 ASN 205 HD22 0.04 0.11 -0.04 -0.04 7.74 7.82 3klnD1 ARG 206 H 0.11 0.21 0.13 -0.55 8.46 8.37 3klnD1 ARG 206 HA 0.20 0.19 0.64 -0.75 4.34 4.61 3klnD1 ARG 206 HB2 0.19 0.07 0.10 -0.04 1.90 2.21 3klnD1 ARG 206 HB3 0.10 0.01 0.14 -0.04 1.80 2.01 3klnD1 ARG 206 HG2 0.08 -0.02 -0.31 -0.04 1.67 1.38 3klnD1 ARG 206 HG3 0.15 0.01 0.03 -0.04 1.67 1.82 3klnD1 ARG 206 HD2 0.08 0.02 0.00 -0.04 3.22 3.28 3klnD1 ARG 206 HD3 0.07 0.02 -0.02 -0.04 3.22 3.24 3klnD1 LEU 207 H 0.03 0.14 0.01 -0.55 8.37 7.99 3klnD1 LEU 207 HA 0.02 0.10 0.36 -0.75 4.35 4.08 3klnD1 LEU 207 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 3klnD1 LEU 207 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 3klnD1 LEU 207 HG 0.04 0.01 -0.16 -0.04 1.64 1.49 3klnD1 LEU 207 HD13 0.04 0.01 0.05 -0.04 0.93 0.98 3klnD1 LEU 207 HD23 0.06 0.03 -0.04 -0.04 0.89 0.90 3klnD1 GLN 208 H -0.08 0.02 -0.54 -0.55 8.47 7.32 3klnD1 GLN 208 HA 0.00 0.17 0.52 -0.75 4.36 4.30 3klnD1 GLN 208 HB2 -0.16 -0.18 0.02 -0.04 2.15 1.79 3klnD1 GLN 208 HB3 -0.11 0.10 0.00 -0.04 2.02 1.98 3klnD1 GLN 208 HG2 0.03 0.11 -0.03 -0.04 2.40 2.47 3klnD1 GLN 208 HG3 0.00 -0.04 -0.06 -0.04 2.39 2.25 3klnD1 GLN 208 HE21 0.07 -0.00 0.02 -0.04 6.97 7.02 3klnD1 GLN 208 HE22 0.10 0.06 -0.01 -0.04 7.69 7.79 3klnD1 ALA 209 H -0.17 0.40 -0.36 -0.55 8.40 7.73 3klnD1 ALA 209 HA -0.14 0.16 0.71 -0.75 4.34 4.31 3klnD1 ALA 209 HB3 -0.23 0.04 0.10 -0.04 1.41 1.28 3klnD1 LEU 210 H 0.03 0.34 0.03 -0.55 8.37 8.22 3klnD1 LEU 210 HA 0.10 0.12 0.47 -0.75 4.35 4.28 3klnD1 LEU 210 HB2 0.03 0.03 0.05 -0.04 1.64 1.71 3klnD1 LEU 210 HB3 0.05 0.00 0.07 -0.04 1.64 1.73 3klnD1 LEU 210 HG 0.01 0.07 -0.00 -0.04 1.64 1.68 3klnD1 LEU 210 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 3klnD1 LEU 210 HD23 0.03 -0.01 0.01 -0.04 0.89 0.89 3klnD1 ILE 211 H 0.03 0.36 -0.14 -0.55 8.25 7.94 3klnD1 ILE 211 HA -0.06 0.09 0.55 -0.75 4.18 4.01 3klnD1 ILE 211 HB 0.03 0.01 -0.08 -0.04 1.89 1.81 3klnD1 ILE 211 HG12 -0.13 -0.02 0.01 -0.04 1.49 1.31 3klnD1 ILE 211 HG13 -0.01 0.23 0.14 -0.04 1.21 1.54 3klnD1 ILE 211 HG23 -0.08 0.02 -0.11 -0.04 0.93 0.72 3klnD1 ILE 211 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.85 3klnD1 TRP 212 H 0.21 0.12 -0.67 -0.55 7.97 7.08 3klnD1 TRP 212 HA -0.04 0.08 0.55 -0.75 4.62 4.46 3klnD1 TRP 212 HB2 -0.06 0.05 0.12 -0.04 3.23 3.30 3klnD1 TRP 212 HB3 -0.07 0.13 0.13 -0.04 3.23 3.39 3klnD1 TRP 212 HD1 -0.04 -0.08 0.05 -0.04 7.22 7.12 3klnD1 TRP 212 HE1 -0.04 -0.03 0.05 -0.04 10.20 10.13 3klnD1 TRP 212 HE3 -0.03 0.11 -0.52 -0.04 7.59 7.11 3klnD1 TRP 212 HZ2 -0.03 -0.05 0.02 -0.04 7.44 7.34 3klnD1 TRP 212 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.02 3klnD1 TRP 212 HH2 -0.02 -0.05 0.01 -0.04 7.19 7.10 3klnD1 ALA 213 H 0.21 0.10 -0.39 -0.55 8.40 7.78 3klnD1 ALA 213 HA 0.18 0.08 0.39 -0.75 4.34 4.23 3klnD1 ALA 213 HB3 0.12 0.04 0.13 -0.04 1.41 1.66 3klnD1 LYS 214 H -0.04 0.34 -0.13 -0.55 8.42 8.03 3klnD1 LYS 214 HA -0.07 0.03 0.35 -0.75 4.32 3.88 3klnD1 LYS 214 HB2 -0.08 0.07 0.01 -0.04 1.87 1.82 3klnD1 LYS 214 HB3 -0.05 -0.02 0.07 -0.04 1.79 1.75 3klnD1 LYS 214 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.37 3klnD1 LYS 214 HG3 -0.05 0.21 0.19 -0.04 1.46 1.76 3klnD1 LYS 214 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.51 3klnD1 LYS 214 HD3 -0.08 0.03 0.00 -0.04 1.68 1.59 3klnD1 LYS 214 HE2 -0.02 0.01 0.00 -0.04 2.99 2.93 3klnD1 LYS 214 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 3klnD1 ASN 215 H -0.18 0.32 -0.35 -0.55 8.53 7.77 3klnD1 ASN 215 HA -0.15 0.08 0.65 -0.75 4.76 4.59 3klnD1 ASN 215 HB2 -0.12 0.06 0.14 -0.04 2.88 2.91 3klnD1 ASN 215 HB3 -0.25 -0.01 0.16 -0.04 2.79 2.64 3klnD1 ASN 215 HD21 -0.12 0.16 0.15 -0.04 7.03 7.18 3klnD1 ASN 215 HD22 -0.10 -0.09 0.11 -0.04 7.74 7.62 3klnD1 ASN 216 H -0.30 0.22 -0.91 -0.55 8.53 6.99 3klnD1 ASN 216 HA -0.38 0.13 0.20 -0.75 4.76 3.96 3klnD1 ASN 216 HB2 -1.74 0.37 -0.31 -0.04 2.88 1.16 3klnD1 ASN 216 HB3 -1.45 -0.13 0.05 -0.04 2.79 1.21 3klnD1 ASN 216 HD21 -0.05 -0.09 0.06 -0.04 7.03 6.91 3klnD1 ASN 216 HD22 -1.12 -0.03 0.03 -0.04 7.74 6.58