============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 29 1.000 36.247 18.749 7.196 -99.200 -91.000 HIS 32 0.900 38.477 23.038 19.823 -99.200 -91.000 PHE 41 1.000 44.777 23.121 14.274 -99.200 -91.000 HIS 42 0.900 45.222 31.540 11.724 -99.200 -91.000 TYR 53 0.840 36.430 23.872 4.919 -99.200 -91.000 HIS 67 0.900 31.420 9.866 24.788 -99.200 -91.000 TYR 72 0.840 28.081 21.976 17.007 -99.200 -91.000 TYR 73 0.840 33.743 20.648 17.395 -99.200 -91.000 TYR 86 0.840 33.189 13.092 6.353 -99.200 -91.000 TYR 91 0.840 48.348 21.874 19.159 -99.200 -91.000 TYR 93 0.840 39.700 19.464 24.983 -99.200 -91.000 PHE 99 1.000 40.257 7.322 19.503 -99.200 -91.000 HIS 109 0.900 35.306 4.811 5.079 -99.200 -91.000 PHE 113 1.000 46.769 12.910 8.743 -99.200 -91.000 PHE 115 1.000 48.279 17.948 13.333 -99.200 -91.000 TYR 121 0.840 50.337 14.823 25.837 -99.200 -91.000 PHE 135 1.000 46.667 25.819 33.109 -99.200 -91.000 PHE 136 1.000 40.737 31.531 31.094 -99.200 -91.000 PHE 140 1.000 43.837 34.517 29.099 -99.200 -91.000 HIS 145 0.900 47.765 26.996 42.255 -99.200 -91.000 HIS 173 0.900 47.103 41.323 30.135 -99.200 -91.000 PHE 183 1.000 32.334 30.402 24.907 -99.200 -91.000 PHE 188 1.000 41.225 25.662 31.016 -99.200 -91.000 TYR 189 0.840 34.448 22.894 35.778 -99.200 -91.000 TYR 190 0.840 30.625 24.175 32.025 -99.200 -91.000 TYR 198 0.840 36.626 10.200 24.680 -99.200 -91.000 TYR 204 0.840 39.383 4.963 14.305 -99.200 -91.000 TYR 205 0.840 38.132 -2.955 15.436 -99.200 -91.000 TYR 221 0.840 51.976 11.647 23.181 -99.200 -91.000 HIS 234 0.900 55.169 9.539 10.697 -99.200 -91.000 HIS 240 0.900 51.067 20.014 23.468 -99.200 -91.000 HIS 256 0.900 51.419 18.970 1.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xktA1 VAL 2217 HA -0.04 0.05 0.15 -0.75 4.13 3.55 1xktA1 VAL 2217 HB -0.07 -0.17 0.21 -0.04 2.12 2.06 1xktA1 VAL 2217 HG13 -0.04 0.03 0.06 -0.04 0.97 0.98 1xktA1 VAL 2217 HG23 -0.12 -0.04 0.08 -0.04 0.95 0.84 1xktA1 ASN 2218 H -0.09 0.18 0.12 -0.55 8.53 8.20 1xktA1 ASN 2218 HA -0.07 0.09 0.44 -0.75 4.76 4.48 1xktA1 ASN 2218 HB2 -0.13 0.06 0.04 -0.04 2.88 2.81 1xktA1 ASN 2218 HB3 -0.10 0.02 0.07 -0.04 2.79 2.74 1xktA1 ASN 2218 HD21 -0.05 0.01 0.03 -0.04 7.03 6.97 1xktA1 ASN 2218 HD22 -0.08 0.05 0.05 -0.04 7.74 7.71 1xktA1 LEU 2219 H -0.15 0.10 -0.28 -0.55 8.37 7.49 1xktA1 LEU 2219 HA -0.32 0.15 0.45 -0.75 4.35 3.88 1xktA1 LEU 2219 HB2 -0.21 0.01 0.06 -0.04 1.64 1.46 1xktA1 LEU 2219 HB3 -0.09 0.00 -0.05 -0.04 1.64 1.46 1xktA1 LEU 2219 HG -0.86 0.07 0.01 -0.04 1.64 0.82 1xktA1 LEU 2219 HD13 -0.28 -0.01 -0.02 -0.04 0.93 0.57 1xktA1 LEU 2219 HD23 -0.32 0.03 0.08 -0.04 0.89 0.63 1xktA1 ARG 2220 H -0.04 0.34 -0.23 -0.55 8.46 7.98 1xktA1 ARG 2220 HA 0.07 0.05 0.49 -0.75 4.34 4.19 1xktA1 ARG 2220 HB2 0.01 0.15 0.05 -0.04 1.90 2.06 1xktA1 ARG 2220 HB3 0.03 -0.03 0.11 -0.04 1.80 1.87 1xktA1 ARG 2220 HG2 0.03 -0.07 -0.03 -0.04 1.67 1.56 1xktA1 ARG 2220 HG3 -0.01 0.14 0.02 -0.04 1.67 1.78 1xktA1 ARG 2220 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.17 1xktA1 ARG 2220 HD3 0.01 0.03 0.01 -0.04 3.22 3.24 1xktA1 SER 2221 H -0.03 0.25 -0.68 -0.55 8.46 7.46 1xktA1 SER 2221 HA 0.01 0.17 0.68 -0.75 4.49 4.60 1xktA1 SER 2221 HB2 -0.04 -0.13 0.14 -0.04 3.95 3.88 1xktA1 SER 2221 HB3 -0.02 0.01 0.03 -0.04 3.93 3.91 1xktA1 LEU 2222 H 0.04 0.35 -0.46 -0.55 8.37 7.76 1xktA1 LEU 2222 HA 0.07 0.04 0.74 -0.75 4.35 4.44 1xktA1 LEU 2222 HB2 0.08 0.19 0.08 -0.04 1.64 1.95 1xktA1 LEU 2222 HB3 0.11 -0.07 0.13 -0.04 1.64 1.77 1xktA1 LEU 2222 HG -0.18 0.18 0.04 -0.04 1.64 1.63 1xktA1 LEU 2222 HD13 -0.68 -0.01 -0.04 -0.04 0.93 0.16 1xktA1 LEU 2222 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 1xktA1 LEU 2223 H 0.11 0.13 -0.30 -0.55 8.37 7.77 1xktA1 LEU 2223 HA 0.19 0.17 0.87 -0.75 4.35 4.83 1xktA1 LEU 2223 HB2 0.13 0.05 0.09 -0.04 1.64 1.87 1xktA1 LEU 2223 HB3 0.12 -0.02 -0.04 -0.04 1.64 1.66 1xktA1 LEU 2223 HG 0.14 -0.10 -0.18 -0.04 1.64 1.46 1xktA1 LEU 2223 HD13 0.29 0.02 -0.25 -0.04 0.93 0.95 1xktA1 LEU 2223 HD23 0.16 0.01 -0.06 -0.04 0.89 0.95 1xktA1 VAL 2224 H 0.18 0.21 0.15 -0.55 8.24 8.22 1xktA1 VAL 2224 HA 0.08 0.18 0.82 -0.75 4.13 4.45 1xktA1 VAL 2224 HB 0.09 -0.02 -0.07 -0.04 2.12 2.07 1xktA1 VAL 2224 HG13 0.12 0.02 -0.34 -0.04 0.97 0.72 1xktA1 VAL 2224 HG23 0.17 0.06 -0.42 -0.04 0.95 0.72 1xktA1 ASN 2225 H 0.04 0.20 0.08 -0.55 8.53 8.30 1xktA1 ASN 2225 HA -0.00 0.12 0.60 -0.75 4.76 4.72 1xktA1 ASN 2225 HB2 0.02 0.07 0.10 -0.04 2.88 3.03 1xktA1 ASN 2225 HB3 0.01 0.05 0.21 -0.04 2.79 3.02 1xktA1 ASN 2225 HD21 -0.00 0.06 -0.20 -0.04 7.03 6.84 1xktA1 ASN 2225 HD22 0.01 0.07 -0.04 -0.04 7.74 7.74 1xktA1 PRO 2226 HA -0.57 0.03 0.41 -0.51 4.44 3.80 1xktA1 PRO 2226 HB2 -0.30 0.03 0.01 -0.04 2.28 1.98 1xktA1 PRO 2226 HB3 -1.04 0.03 0.13 -0.04 2.02 1.10 1xktA1 PRO 2226 HG2 -0.12 0.03 0.03 -0.04 2.03 1.93 1xktA1 PRO 2226 HG3 -0.24 0.12 0.13 -0.04 2.03 1.99 1xktA1 PRO 2226 HD2 -0.08 0.03 0.18 -0.04 3.68 3.76 1xktA1 PRO 2226 HD3 -0.03 0.30 0.42 -0.04 3.65 4.30 1xktA1 GLU 2227 H -0.09 0.02 -0.42 -0.55 8.60 7.55 1xktA1 GLU 2227 HA -0.07 0.20 0.84 -0.75 4.29 4.51 1xktA1 GLU 2227 HB2 -0.04 -0.05 -0.01 -0.04 2.09 1.95 1xktA1 GLU 2227 HB3 -0.03 0.04 0.10 -0.04 1.99 2.06 1xktA1 GLU 2227 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.25 1xktA1 GLU 2227 HG3 -0.06 0.06 -0.05 -0.04 2.34 2.25 1xktA1 GLY 2228 H -0.04 0.39 -0.31 -0.55 8.43 7.93 1xktA1 GLY 2228 HA2 0.01 0.03 0.40 -0.51 4.01 3.94 1xktA1 GLY 2228 HA3 0.02 0.01 0.30 -0.51 4.01 3.83 1xktA1 PRO 2229 HA 0.06 0.06 0.50 -0.51 4.44 4.54 1xktA1 PRO 2229 HB2 0.06 0.13 -0.05 -0.04 2.28 2.38 1xktA1 PRO 2229 HB3 0.05 0.02 0.09 -0.04 2.02 2.13 1xktA1 PRO 2229 HG2 0.06 0.04 -0.11 -0.04 2.03 1.99 1xktA1 PRO 2229 HG3 0.05 0.04 0.03 -0.04 2.03 2.10 1xktA1 PRO 2229 HD2 0.04 0.03 0.17 -0.04 3.68 3.88 1xktA1 PRO 2229 HD3 0.03 0.11 0.17 -0.04 3.65 3.92 1xktA1 THR 2230 H 0.08 0.09 0.13 -0.55 8.28 8.04 1xktA1 THR 2230 HA 0.10 0.14 0.52 -0.75 4.39 4.40 1xktA1 THR 2230 HB 0.05 -0.04 0.17 -0.04 4.32 4.45 1xktA1 THR 2230 HG23 0.03 0.05 -0.07 -0.04 1.22 1.19 1xktA1 LEU 2231 H 0.03 0.05 0.07 -0.55 8.37 7.97 1xktA1 LEU 2231 HA 0.05 0.32 0.86 -0.75 4.35 4.83 1xktA1 LEU 2231 HB2 -0.07 -0.06 0.01 -0.04 1.64 1.48 1xktA1 LEU 2231 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 1xktA1 LEU 2231 HG 0.03 -0.03 -0.21 -0.04 1.64 1.39 1xktA1 LEU 2231 HD13 0.10 0.04 -0.13 -0.04 0.93 0.90 1xktA1 LEU 2231 HD23 -0.19 -0.01 -0.21 -0.04 0.89 0.44 1xktA1 MET 2232 H 0.16 0.63 0.29 -0.55 8.47 9.01 1xktA1 MET 2232 HA 0.15 0.13 0.93 -0.75 4.52 4.98 1xktA1 MET 2232 HB2 0.08 0.04 0.00 -0.04 2.15 2.23 1xktA1 MET 2232 HB3 0.09 0.02 -0.21 -0.04 2.03 1.89 1xktA1 MET 2232 HG2 0.14 -0.05 0.16 -0.04 2.63 2.83 1xktA1 MET 2232 HG3 0.11 0.04 -0.15 -0.04 2.56 2.53 1xktA1 MET 2232 HE3 0.12 -0.02 -0.05 -0.04 2.10 2.10 1xktA1 ARG 2233 H 0.10 0.13 0.13 -0.55 8.46 8.26 1xktA1 ARG 2233 HA -0.61 0.06 0.52 -0.75 4.34 3.55 1xktA1 ARG 2233 HB2 -0.11 0.00 0.12 -0.04 1.90 1.87 1xktA1 ARG 2233 HB3 -0.10 -0.05 0.09 -0.04 1.80 1.71 1xktA1 ARG 2233 HG2 -0.21 0.06 -0.05 -0.04 1.67 1.42 1xktA1 ARG 2233 HG3 -0.56 -0.03 0.13 -0.04 1.67 1.16 1xktA1 ARG 2233 HD2 -0.21 0.18 0.03 -0.04 3.22 3.18 1xktA1 ARG 2233 HD3 -0.67 -0.03 -0.02 -0.04 3.22 2.47 1xktA1 LEU 2234 H -0.26 0.69 0.50 -0.55 8.37 8.75 1xktA1 LEU 2234 HA -0.04 0.14 0.90 -0.75 4.35 4.60 1xktA1 LEU 2234 HB2 -0.05 0.13 -0.06 -0.04 1.64 1.62 1xktA1 LEU 2234 HB3 0.04 -0.06 0.02 -0.04 1.64 1.61 1xktA1 LEU 2234 HG 0.06 0.08 -0.14 -0.04 1.64 1.60 1xktA1 LEU 2234 HD13 0.14 -0.01 -0.25 -0.04 0.93 0.77 1xktA1 LEU 2234 HD23 0.19 -0.01 -0.11 -0.04 0.89 0.92 1xktA1 ASN 2235 H -0.19 0.24 0.14 -0.55 8.53 8.17 1xktA1 ASN 2235 HA -0.09 0.08 0.50 -0.75 4.76 4.50 1xktA1 ASN 2235 HB2 -0.07 -0.08 0.12 -0.04 2.88 2.82 1xktA1 ASN 2235 HB3 -0.07 0.08 -0.30 -0.04 2.79 2.46 1xktA1 ASN 2235 HD21 -0.09 0.26 0.09 -0.04 7.03 7.26 1xktA1 ASN 2235 HD22 -0.07 0.66 0.16 -0.04 7.74 8.45 1xktA1 SER 2236 H -0.06 0.12 0.11 -0.55 8.46 8.08 1xktA1 SER 2236 HA -0.06 0.09 0.38 -0.75 4.49 4.14 1xktA1 SER 2236 HB2 -0.04 -0.05 0.14 -0.04 3.95 3.96 1xktA1 SER 2236 HB3 -0.03 -0.00 0.01 -0.04 3.93 3.87 1xktA1 VAL 2237 H -0.05 0.07 -0.04 -0.55 8.24 7.67 1xktA1 VAL 2237 HA -0.03 -0.10 0.32 -0.75 4.13 3.57 1xktA1 VAL 2237 HB -0.07 0.02 -0.30 -0.04 2.12 1.73 1xktA1 VAL 2237 HG13 -0.02 -0.04 -0.39 -0.04 0.97 0.47 1xktA1 VAL 2237 HG23 -0.03 0.02 -0.07 -0.04 0.95 0.83 1xktA1 GLN 2238 H -0.02 -0.00 0.04 -0.55 8.47 7.94 1xktA1 GLN 2238 HA -0.01 0.23 0.54 -0.75 4.36 4.37 1xktA1 GLN 2238 HB2 -0.01 -0.06 0.00 -0.04 2.15 2.05 1xktA1 GLN 2238 HB3 -0.00 0.02 0.14 -0.04 2.02 2.13 1xktA1 GLN 2238 HG2 -0.02 -0.10 0.01 -0.04 2.40 2.25 1xktA1 GLN 2238 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1xktA1 GLN 2238 HE21 -0.03 0.00 -0.08 -0.04 6.97 6.83 1xktA1 GLN 2238 HE22 -0.02 -0.19 -0.33 -0.04 7.69 7.11 1xktA1 SER 2239 H -0.01 -0.08 -0.37 -0.55 8.46 7.45 1xktA1 SER 2239 HA -0.00 -0.05 0.28 -0.75 4.49 3.97 1xktA1 SER 2239 HB2 -0.00 0.05 0.12 -0.04 3.95 4.07 1xktA1 SER 2239 HB3 -0.01 0.12 -0.03 -0.04 3.93 3.97 1xktA1 SER 2240 H 0.00 0.02 0.19 -0.55 8.46 8.12 1xktA1 SER 2240 HA 0.02 0.31 0.95 -0.75 4.49 5.01 1xktA1 SER 2240 HB2 0.01 0.00 0.16 -0.04 3.95 4.09 1xktA1 SER 2240 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 1xktA1 GLU 2241 H 0.01 -0.09 0.01 -0.55 8.60 7.99 1xktA1 GLU 2241 HA 0.01 0.03 0.46 -0.75 4.29 4.03 1xktA1 GLU 2241 HB2 -0.00 0.01 -0.01 -0.04 2.09 2.05 1xktA1 GLU 2241 HB3 0.01 0.10 0.07 -0.04 1.99 2.12 1xktA1 GLU 2241 HG2 0.01 0.02 0.03 -0.04 2.34 2.37 1xktA1 GLU 2241 HG3 0.01 -0.21 0.09 -0.04 2.34 2.18 1xktA1 ARG 2242 H 0.01 0.03 0.14 -0.55 8.46 8.09 1xktA1 ARG 2242 HA 0.02 0.11 0.47 -0.75 4.34 4.18 1xktA1 ARG 2242 HB2 0.01 -0.08 0.11 -0.04 1.90 1.90 1xktA1 ARG 2242 HB3 0.03 0.13 0.10 -0.04 1.80 2.02 1xktA1 ARG 2242 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 1xktA1 ARG 2242 HG3 0.00 -0.13 0.11 -0.04 1.67 1.62 1xktA1 ARG 2242 HD2 -0.04 0.45 0.10 -0.04 3.22 3.69 1xktA1 ARG 2242 HD3 -0.01 -0.11 0.04 -0.04 3.22 3.10 1xktA1 PRO 2243 HA -0.11 0.24 0.51 -0.51 4.44 4.57 1xktA1 PRO 2243 HB2 -0.70 -0.10 -0.13 -0.04 2.28 1.31 1xktA1 PRO 2243 HB3 0.02 0.03 -0.06 -0.04 2.02 1.96 1xktA1 PRO 2243 HG2 0.08 -0.01 -0.04 -0.04 2.03 2.01 1xktA1 PRO 2243 HG3 0.08 0.12 0.00 -0.04 2.03 2.19 1xktA1 PRO 2243 HD2 0.07 0.04 0.13 -0.04 3.68 3.88 1xktA1 PRO 2243 HD3 0.05 0.15 0.23 -0.04 3.65 4.04 1xktA1 LEU 2244 H -0.24 0.52 0.34 -0.55 8.37 8.44 1xktA1 LEU 2244 HA -0.16 0.29 0.89 -0.75 4.35 4.63 1xktA1 LEU 2244 HB2 -0.16 0.04 -0.07 -0.04 1.64 1.41 1xktA1 LEU 2244 HB3 -0.18 -0.04 0.07 -0.04 1.64 1.45 1xktA1 LEU 2244 HG -0.16 -0.03 -0.41 -0.04 1.64 0.99 1xktA1 LEU 2244 HD13 -0.17 0.03 -0.25 -0.04 0.93 0.50 1xktA1 LEU 2244 HD23 -0.24 -0.02 -0.16 -0.04 0.89 0.42 1xktA1 PHE 2245 H 0.06 0.72 0.36 -0.55 8.34 8.92 1xktA1 PHE 2245 HA 0.02 0.11 0.89 -0.75 4.62 4.89 1xktA1 PHE 2245 HB2 -0.05 -0.02 0.13 -0.04 3.15 3.18 1xktA1 PHE 2245 HB3 -0.07 -0.03 -0.10 -0.04 3.06 2.81 1xktA1 PHE 2245 HD2 -0.02 0.02 -0.11 -0.04 7.28 7.13 1xktA1 PHE 2245 HE2 -0.19 0.02 -0.10 -0.04 7.38 7.07 1xktA1 PHE 2245 HZ -0.08 0.05 -0.12 -0.04 7.32 7.14 1xktA1 LEU 2246 H 0.00 0.71 0.28 -0.55 8.37 8.82 1xktA1 LEU 2246 HA -0.23 0.20 0.97 -0.75 4.35 4.53 1xktA1 LEU 2246 HB2 -0.44 -0.04 0.22 -0.04 1.64 1.34 1xktA1 LEU 2246 HB3 -1.81 -0.08 -0.05 -0.04 1.64 -0.34 1xktA1 LEU 2246 HG -0.21 0.18 -0.07 -0.04 1.64 1.50 1xktA1 LEU 2246 HD13 -0.30 -0.02 -0.10 -0.04 0.93 0.46 1xktA1 LEU 2246 HD23 -0.24 -0.00 -0.26 -0.04 0.89 0.35 1xktA1 VAL 2247 H -0.02 0.74 0.39 -0.55 8.24 8.80 1xktA1 VAL 2247 HA 0.03 0.11 0.80 -0.75 4.13 4.31 1xktA1 VAL 2247 HB 0.03 -0.11 0.21 -0.04 2.12 2.21 1xktA1 VAL 2247 HG13 -0.12 0.02 -0.08 -0.04 0.97 0.76 1xktA1 VAL 2247 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.86 1xktA1 HIS 2248 H 0.13 0.40 0.23 -0.55 8.41 8.63 1xktA1 HIS 2248 HA 0.33 0.00 0.30 -0.75 4.63 4.51 1xktA1 HIS 2248 HB2 0.15 -0.09 -0.20 -0.04 3.26 3.08 1xktA1 HIS 2248 HB3 0.19 0.17 -0.05 -0.04 3.20 3.46 1xktA1 HIS 2248 HD2 0.08 0.26 -0.28 -0.04 6.97 6.98 1xktA1 HIS 2248 HE1 0.30 -0.03 -0.15 -0.04 7.75 7.83 1xktA1 PRO 2249 HA 0.07 0.14 0.69 -0.51 4.44 4.83 1xktA1 PRO 2249 HB2 0.05 -0.11 0.19 -0.04 2.28 2.38 1xktA1 PRO 2249 HB3 -0.15 0.09 0.15 -0.04 2.02 2.07 1xktA1 PRO 2249 HG2 0.12 -0.07 0.04 -0.04 2.03 2.09 1xktA1 PRO 2249 HG3 0.14 0.03 0.09 -0.04 2.03 2.26 1xktA1 PRO 2249 HD2 0.10 0.41 0.26 -0.04 3.68 4.40 1xktA1 PRO 2249 HD3 0.10 0.11 0.13 -0.04 3.65 3.96 1xktA1 ILE 2250 H 0.07 0.10 0.21 -0.55 8.25 8.08 1xktA1 ILE 2250 HA -0.40 0.16 0.26 -0.75 4.18 3.44 1xktA1 ILE 2250 HB -0.08 -0.05 0.16 -0.04 1.89 1.89 1xktA1 ILE 2250 HG12 -0.31 0.05 0.04 -0.04 1.49 1.23 1xktA1 ILE 2250 HG13 -1.11 0.02 0.03 -0.04 1.21 0.10 1xktA1 ILE 2250 HG23 0.23 0.01 -0.06 -0.04 0.93 1.07 1xktA1 ILE 2250 HD13 -0.42 0.01 -0.01 -0.04 0.88 0.42 1xktA1 GLU 2251 H 0.12 0.01 -0.21 -0.55 8.60 7.98 1xktA1 GLU 2251 HA 0.19 0.15 0.43 -0.75 4.29 4.31 1xktA1 GLU 2251 HB2 0.14 0.19 0.19 -0.04 2.09 2.57 1xktA1 GLU 2251 HB3 0.16 -0.01 0.13 -0.04 1.99 2.23 1xktA1 GLU 2251 HG2 0.10 -0.07 -0.07 -0.04 2.34 2.25 1xktA1 GLU 2251 HG3 0.07 0.15 0.09 -0.04 2.34 2.60 1xktA1 GLY 2252 H 0.15 0.37 -0.66 -0.55 8.43 7.75 1xktA1 GLY 2252 HA2 -0.49 0.04 0.27 -0.51 4.01 3.32 1xktA1 GLY 2252 HA3 -0.07 0.17 0.36 -0.51 4.01 3.96 1xktA1 SER 2253 H 0.09 0.10 -0.49 -0.55 8.46 7.61 1xktA1 SER 2253 HA 0.08 0.19 0.79 -0.75 4.49 4.80 1xktA1 SER 2253 HB2 0.02 -0.14 0.04 -0.04 3.95 3.83 1xktA1 SER 2253 HB3 0.06 0.16 -0.18 -0.04 3.93 3.93 1xktA1 THR 2254 H 0.09 0.23 0.07 -0.55 8.28 8.12 1xktA1 THR 2254 HA 0.13 0.17 0.68 -0.75 4.39 4.62 1xktA1 THR 2254 HB 0.38 0.01 0.10 -0.04 4.32 4.77 1xktA1 THR 2254 HG23 0.29 -0.00 -0.24 -0.04 1.22 1.22 1xktA1 THR 2255 H -0.11 0.13 -0.43 -0.55 8.28 7.32 1xktA1 THR 2255 HA -0.98 0.13 0.38 -0.75 4.39 3.17 1xktA1 THR 2255 HB -0.14 0.06 0.09 -0.04 4.32 4.29 1xktA1 THR 2255 HG23 -0.16 0.00 -0.13 -0.04 1.22 0.90 1xktA1 VAL 2256 H -0.26 0.17 -0.14 -0.55 8.24 7.46 1xktA1 VAL 2256 HA -0.21 0.07 0.37 -0.75 4.13 3.61 1xktA1 VAL 2256 HB -0.46 0.03 0.04 -0.04 2.12 1.69 1xktA1 VAL 2256 HG13 -0.08 0.00 0.05 -0.04 0.97 0.90 1xktA1 VAL 2256 HG23 -0.75 0.02 -0.10 -0.04 0.95 0.08 1xktA1 PHE 2257 H -0.21 0.22 -0.74 -0.55 8.34 7.06 1xktA1 PHE 2257 HA -0.08 0.08 0.52 -0.75 4.62 4.38 1xktA1 PHE 2257 HB2 0.05 0.24 -0.01 -0.04 3.15 3.39 1xktA1 PHE 2257 HB3 0.04 -0.00 0.05 -0.04 3.06 3.10 1xktA1 PHE 2257 HD2 0.02 0.03 -0.10 -0.04 7.28 7.18 1xktA1 PHE 2257 HE2 0.25 -0.00 -0.46 -0.04 7.38 7.12 1xktA1 PHE 2257 HZ 0.33 -0.00 -0.11 -0.04 7.32 7.49 1xktA1 HIS 2258 H 0.01 0.49 -0.35 -0.55 8.41 8.02 1xktA1 HIS 2258 HA 0.03 0.13 0.44 -0.75 4.63 4.48 1xktA1 HIS 2258 HB2 -0.01 0.06 0.17 -0.04 3.26 3.45 1xktA1 HIS 2258 HB3 -0.00 -0.03 0.02 -0.04 3.20 3.14 1xktA1 HIS 2258 HD2 0.07 0.02 -0.12 -0.04 6.97 6.90 1xktA1 HIS 2258 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.68 1xktA1 SER 2259 H 0.05 0.17 -0.06 -0.55 8.46 8.08 1xktA1 SER 2259 HA 0.01 0.05 0.40 -0.75 4.49 4.20 1xktA1 SER 2259 HB2 -0.03 0.11 0.17 -0.04 3.95 4.16 1xktA1 SER 2259 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.86 1xktA1 LEU 2260 H -0.01 0.14 -0.17 -0.55 8.37 7.79 1xktA1 LEU 2260 HA -0.06 0.02 0.25 -0.75 4.35 3.81 1xktA1 LEU 2260 HB2 -0.13 -0.01 0.04 -0.04 1.64 1.50 1xktA1 LEU 2260 HB3 -0.00 0.01 0.03 -0.04 1.64 1.64 1xktA1 LEU 2260 HG -0.09 0.08 -0.41 -0.04 1.64 1.17 1xktA1 LEU 2260 HD13 -0.15 -0.00 -0.13 -0.04 0.93 0.60 1xktA1 LEU 2260 HD23 -0.18 -0.02 -0.13 -0.04 0.89 0.52 1xktA1 ALA 2261 H 0.03 0.46 -0.28 -0.55 8.40 8.07 1xktA1 ALA 2261 HA -0.06 0.02 0.32 -0.75 4.34 3.87 1xktA1 ALA 2261 HB3 -0.00 0.00 -0.03 -0.04 1.41 1.35 1xktA1 SER 2262 H -0.01 0.48 -0.12 -0.55 8.46 8.27 1xktA1 SER 2262 HA -0.04 -0.03 0.49 -0.75 4.49 4.16 1xktA1 SER 2262 HB2 -0.03 -0.12 0.10 -0.04 3.95 3.87 1xktA1 SER 2262 HB3 -0.03 0.03 0.18 -0.04 3.93 4.07 1xktA1 ARG 2263 H -0.02 0.38 -0.37 -0.55 8.46 7.90 1xktA1 ARG 2263 HA 0.01 0.10 0.69 -0.75 4.34 4.38 1xktA1 ARG 2263 HB2 -0.01 0.00 0.04 -0.04 1.90 1.89 1xktA1 ARG 2263 HB3 0.00 0.01 0.13 -0.04 1.80 1.90 1xktA1 ARG 2263 HG2 0.03 0.01 0.06 -0.04 1.67 1.72 1xktA1 ARG 2263 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.60 1xktA1 ARG 2263 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 1xktA1 ARG 2263 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1xktA1 LEU 2264 H -0.01 0.45 -0.42 -0.55 8.37 7.84 1xktA1 LEU 2264 HA 0.06 0.10 0.93 -0.75 4.35 4.69 1xktA1 LEU 2264 HB2 -0.09 0.13 0.02 -0.04 1.64 1.67 1xktA1 LEU 2264 HB3 -0.08 0.04 -0.01 -0.04 1.64 1.55 1xktA1 LEU 2264 HG -0.32 -0.07 -0.01 -0.04 1.64 1.20 1xktA1 LEU 2264 HD13 -0.30 0.06 -0.04 -0.04 0.93 0.61 1xktA1 LEU 2264 HD23 -0.18 -0.02 -0.16 -0.04 0.89 0.48 1xktA1 SER 2265 H 0.58 0.17 0.10 -0.55 8.46 8.76 1xktA1 SER 2265 HA 0.04 0.12 0.60 -0.75 4.49 4.50 1xktA1 SER 2265 HB2 0.02 -0.04 0.15 -0.04 3.95 4.03 1xktA1 SER 2265 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 1xktA1 ILE 2266 H -0.00 0.09 -0.34 -0.55 8.25 7.45 1xktA1 ILE 2266 HA -0.01 0.17 0.87 -0.75 4.18 4.45 1xktA1 ILE 2266 HB -0.05 0.19 -0.10 -0.04 1.89 1.90 1xktA1 ILE 2266 HG12 -0.07 -0.16 -0.08 -0.04 1.49 1.14 1xktA1 ILE 2266 HG13 -0.10 -0.02 -0.25 -0.04 1.21 0.79 1xktA1 ILE 2266 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1xktA1 ILE 2266 HD13 -0.10 0.03 -0.14 -0.04 0.88 0.63 1xktA1 PRO 2267 HA -0.12 0.05 0.44 -0.51 4.44 4.30 1xktA1 PRO 2267 HB2 -0.03 -0.03 -0.04 -0.04 2.28 2.14 1xktA1 PRO 2267 HB3 -0.04 0.27 0.04 -0.04 2.02 2.24 1xktA1 PRO 2267 HG2 -0.02 -0.07 -0.10 -0.04 2.03 1.79 1xktA1 PRO 2267 HG3 0.01 0.21 -0.14 -0.04 2.03 2.07 1xktA1 PRO 2267 HD2 -0.03 0.08 -0.02 -0.04 3.68 3.67 1xktA1 PRO 2267 HD3 -0.02 0.03 -0.02 -0.04 3.65 3.60 1xktA1 THR 2268 H -0.20 0.16 0.23 -0.55 8.28 7.92 1xktA1 THR 2268 HA -0.17 0.20 1.18 -0.75 4.39 4.85 1xktA1 THR 2268 HB -0.14 0.05 0.05 -0.04 4.32 4.24 1xktA1 THR 2268 HG23 -0.13 0.09 -0.21 -0.04 1.22 0.93 1xktA1 TYR 2269 H -0.03 0.71 0.37 -0.55 8.29 8.78 1xktA1 TYR 2269 HA -0.01 0.09 1.09 -0.75 4.56 4.97 1xktA1 TYR 2269 HB2 0.10 -0.00 -0.03 -0.04 3.06 3.08 1xktA1 TYR 2269 HB3 0.14 0.01 -0.05 -0.04 2.98 3.04 1xktA1 TYR 2269 HD2 -0.15 -0.02 -0.37 -0.04 7.15 6.56 1xktA1 TYR 2269 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.71 1xktA1 GLY 2270 H 0.21 0.63 0.34 -0.55 8.43 9.06 1xktA1 GLY 2270 HA2 0.11 0.22 1.08 -0.51 4.01 4.91 1xktA1 GLY 2270 HA3 0.18 -0.02 0.34 -0.51 4.01 4.00 1xktA1 LEU 2271 H 0.12 0.68 0.32 -0.55 8.37 8.95 1xktA1 LEU 2271 HA -0.05 0.35 1.00 -0.75 4.35 4.89 1xktA1 LEU 2271 HB2 -0.19 -0.08 0.12 -0.04 1.64 1.45 1xktA1 LEU 2271 HB3 -0.75 0.02 -0.03 -0.04 1.64 0.83 1xktA1 LEU 2271 HG -0.08 -0.05 -0.30 -0.04 1.64 1.16 1xktA1 LEU 2271 HD13 -0.37 -0.00 -0.15 -0.04 0.93 0.37 1xktA1 LEU 2271 HD23 -0.30 0.03 -0.12 -0.04 0.89 0.47 1xktA1 GLN 2272 H 0.05 0.58 0.28 -0.55 8.47 8.84 1xktA1 GLN 2272 HA 0.13 0.21 0.90 -0.75 4.36 4.84 1xktA1 GLN 2272 HB2 0.07 0.11 0.13 -0.04 2.15 2.41 1xktA1 GLN 2272 HB3 0.11 -0.17 0.01 -0.04 2.02 1.93 1xktA1 GLN 2272 HG2 0.08 0.21 0.13 -0.04 2.40 2.78 1xktA1 GLN 2272 HG3 0.09 -0.10 -0.34 -0.04 2.39 2.00 1xktA1 GLN 2272 HE21 0.06 -0.23 -0.04 -0.04 6.97 6.71 1xktA1 GLN 2272 HE22 0.06 0.87 -0.15 -0.04 7.69 8.43 1xktA1 CYS 2273 H -0.20 0.43 0.22 -0.55 8.50 8.40 1xktA1 CYS 2273 HA 0.23 0.10 0.82 -0.75 4.58 4.98 1xktA1 CYS 2273 HB2 -0.46 -0.01 -0.00 -0.04 2.97 2.46 1xktA1 CYS 2273 HB3 -0.14 -0.02 0.13 -0.04 2.97 2.90 1xktA1 THR 2274 H 0.20 0.15 0.09 -0.55 8.28 8.18 1xktA1 THR 2274 HA 0.05 0.16 0.68 -0.75 4.39 4.53 1xktA1 THR 2274 HB -0.08 0.15 0.07 -0.04 4.32 4.41 1xktA1 THR 2274 HG23 0.06 0.08 -0.39 -0.04 1.22 0.93 1xktA1 ARG 2275 H -0.38 0.38 0.25 -0.55 8.46 8.17 1xktA1 ARG 2275 HA 0.24 0.07 0.32 -0.75 4.34 4.21 1xktA1 ARG 2275 HB2 -0.43 -0.07 0.15 -0.04 1.90 1.51 1xktA1 ARG 2275 HB3 -0.15 0.09 0.08 -0.04 1.80 1.78 1xktA1 ARG 2275 HG2 0.00 0.04 -0.05 -0.04 1.67 1.61 1xktA1 ARG 2275 HG3 0.12 -0.02 0.07 -0.04 1.67 1.81 1xktA1 ARG 2275 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.11 1xktA1 ARG 2275 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1xktA1 ALA 2276 H -0.00 0.07 -0.41 -0.55 8.40 7.51 1xktA1 ALA 2276 HA -0.08 0.06 0.37 -0.75 4.34 3.93 1xktA1 ALA 2276 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 1xktA1 ALA 2277 H 0.05 0.37 -0.30 -0.55 8.40 7.97 1xktA1 ALA 2277 HA -0.55 0.11 0.44 -0.75 4.34 3.58 1xktA1 ALA 2277 HB3 0.17 0.01 0.00 -0.04 1.41 1.55 1xktA1 PRO 2278 HA -0.12 0.06 0.55 -0.51 4.44 4.43 1xktA1 PRO 2278 HB2 -0.09 -0.13 0.01 -0.04 2.28 2.03 1xktA1 PRO 2278 HB3 -0.13 0.09 0.08 -0.04 2.02 2.01 1xktA1 PRO 2278 HG2 -0.09 -0.06 -0.18 -0.04 2.03 1.66 1xktA1 PRO 2278 HG3 -0.11 0.07 0.02 -0.04 2.03 1.97 1xktA1 PRO 2278 HD2 -0.32 0.05 0.19 -0.04 3.68 3.56 1xktA1 PRO 2278 HD3 -0.58 0.29 0.23 -0.04 3.65 3.54 1xktA1 LEU 2279 H -0.12 0.18 0.11 -0.55 8.37 7.99 1xktA1 LEU 2279 HA -0.05 0.21 0.75 -0.75 4.35 4.51 1xktA1 LEU 2279 HB2 -0.12 0.01 0.01 -0.04 1.64 1.51 1xktA1 LEU 2279 HB3 -0.05 -0.00 0.01 -0.04 1.64 1.56 1xktA1 LEU 2279 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 1xktA1 LEU 2279 HD13 0.00 0.14 -0.51 -0.04 0.93 0.52 1xktA1 LEU 2279 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 1xktA1 ASP 2280 H -0.09 0.09 -0.16 -0.55 8.40 7.69 1xktA1 ASP 2280 HA -0.10 0.10 0.42 -0.75 4.63 4.30 1xktA1 ASP 2280 HB2 -0.04 0.04 0.07 -0.04 2.71 2.73 1xktA1 ASP 2280 HB3 -0.09 -0.00 0.08 -0.04 2.70 2.65 1xktA1 SER 2281 H -0.03 0.14 -0.37 -0.55 8.46 7.66 1xktA1 SER 2281 HA 0.02 0.22 0.37 -0.75 4.49 4.34 1xktA1 SER 2281 HB2 0.20 0.09 0.12 -0.04 3.95 4.32 1xktA1 SER 2281 HB3 0.06 0.20 -0.35 -0.04 3.93 3.79 1xktA1 ILE 2282 H -0.05 0.37 0.08 -0.55 8.25 8.11 1xktA1 ILE 2282 HA -0.20 0.09 0.32 -0.75 4.18 3.63 1xktA1 ILE 2282 HB -0.75 0.01 0.05 -0.04 1.89 1.16 1xktA1 ILE 2282 HG12 -0.15 0.20 -0.15 -0.04 1.49 1.34 1xktA1 ILE 2282 HG13 -0.47 0.07 -0.05 -0.04 1.21 0.73 1xktA1 ILE 2282 HG23 -0.82 0.01 -0.14 -0.04 0.93 -0.06 1xktA1 ILE 2282 HD13 -0.22 -0.01 -0.16 -0.04 0.88 0.45 1xktA1 HIS 2283 H 0.01 0.09 -0.27 -0.55 8.41 7.70 1xktA1 HIS 2283 HA -0.03 0.12 0.32 -0.75 4.63 4.29 1xktA1 HIS 2283 HB2 0.01 -0.05 0.02 -0.04 3.26 3.20 1xktA1 HIS 2283 HB3 0.02 0.07 -0.01 -0.04 3.20 3.24 1xktA1 HIS 2283 HD2 0.12 0.02 0.01 -0.04 6.97 7.07 1xktA1 HIS 2283 HE1 0.20 0.09 0.05 -0.04 7.75 8.04 1xktA1 SER 2284 H 0.07 0.07 -0.23 -0.55 8.46 7.81 1xktA1 SER 2284 HA 0.01 0.05 0.35 -0.75 4.49 4.15 1xktA1 SER 2284 HB2 -0.03 0.06 0.02 -0.04 3.95 3.95 1xktA1 SER 2284 HB3 -0.03 0.02 -0.03 -0.04 3.93 3.85 1xktA1 LEU 2285 H -0.08 0.51 -0.13 -0.55 8.37 8.11 1xktA1 LEU 2285 HA -0.17 0.07 0.42 -0.75 4.35 3.91 1xktA1 LEU 2285 HB2 -0.11 0.10 0.08 -0.04 1.64 1.67 1xktA1 LEU 2285 HB3 -0.17 0.01 0.09 -0.04 1.64 1.54 1xktA1 LEU 2285 HG -0.58 -0.04 -0.22 -0.04 1.64 0.77 1xktA1 LEU 2285 HD13 -0.26 0.00 -0.06 -0.04 0.93 0.57 1xktA1 LEU 2285 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.86 1xktA1 ALA 2286 H -0.14 0.61 -0.22 -0.55 8.40 8.10 1xktA1 ALA 2286 HA -0.10 -0.00 0.37 -0.75 4.34 3.86 1xktA1 ALA 2286 HB3 -0.10 0.02 -0.04 -0.04 1.41 1.25 1xktA1 ALA 2287 H -0.03 0.57 -0.05 -0.55 8.40 8.34 1xktA1 ALA 2287 HA -0.02 0.04 0.38 -0.75 4.34 3.98 1xktA1 ALA 2287 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1xktA1 TYR 2288 H 0.05 0.54 -0.26 -0.55 8.29 8.07 1xktA1 TYR 2288 HA -0.02 0.03 0.51 -0.75 4.56 4.33 1xktA1 TYR 2288 HB2 -0.06 -0.03 0.11 -0.04 3.06 3.04 1xktA1 TYR 2288 HB3 -0.16 0.16 0.18 -0.04 2.98 3.12 1xktA1 TYR 2288 HD2 -0.06 0.02 -0.00 -0.04 7.15 7.07 1xktA1 TYR 2288 HE2 0.14 -0.02 -0.08 -0.04 6.85 6.85 1xktA1 TYR 2289 H -0.09 0.56 -0.05 -0.55 8.29 8.16 1xktA1 TYR 2289 HA -0.40 -0.02 0.41 -0.75 4.56 3.80 1xktA1 TYR 2289 HB2 -0.10 0.11 0.12 -0.04 3.06 3.15 1xktA1 TYR 2289 HB3 -0.15 -0.05 -0.06 -0.04 2.98 2.69 1xktA1 TYR 2289 HD2 -0.12 -0.05 -0.12 -0.04 7.15 6.81 1xktA1 TYR 2289 HE2 0.29 -0.03 -0.10 -0.04 6.85 6.97 1xktA1 ILE 2290 H -0.07 0.58 -0.29 -0.55 8.25 7.93 1xktA1 ILE 2290 HA -0.28 0.01 0.36 -0.75 4.18 3.51 1xktA1 ILE 2290 HB -0.09 0.15 0.12 -0.04 1.89 2.02 1xktA1 ILE 2290 HG12 -0.19 -0.04 -0.03 -0.04 1.49 1.18 1xktA1 ILE 2290 HG13 -0.10 0.16 0.02 -0.04 1.21 1.25 1xktA1 ILE 2290 HG23 -0.15 -0.01 -0.16 -0.04 0.93 0.57 1xktA1 ILE 2290 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.73 1xktA1 ASP 2291 H -0.13 0.34 -0.33 -0.55 8.40 7.74 1xktA1 ASP 2291 HA -0.10 0.04 0.40 -0.75 4.63 4.22 1xktA1 ASP 2291 HB2 -0.09 0.16 0.19 -0.04 2.71 2.93 1xktA1 ASP 2291 HB3 -0.04 -0.06 -0.03 -0.04 2.70 2.53 1xktA1 CYS 2292 H -0.30 0.43 -0.14 -0.55 8.50 7.95 1xktA1 CYS 2292 HA -0.15 -0.00 0.40 -0.75 4.58 4.07 1xktA1 CYS 2292 HB2 -0.27 0.14 0.10 -0.04 2.97 2.90 1xktA1 CYS 2292 HB3 -0.18 -0.11 0.01 -0.04 2.97 2.65 1xktA1 ILE 2293 H -0.34 0.55 -0.28 -0.55 8.25 7.64 1xktA1 ILE 2293 HA -0.57 -0.05 0.36 -0.75 4.18 3.17 1xktA1 ILE 2293 HB -0.56 0.15 0.17 -0.04 1.89 1.60 1xktA1 ILE 2293 HG12 -1.96 -0.07 -0.06 -0.04 1.49 -0.64 1xktA1 ILE 2293 HG13 -0.65 0.05 -0.04 -0.04 1.21 0.52 1xktA1 ILE 2293 HG23 -0.90 0.01 -0.22 -0.04 0.93 -0.21 1xktA1 ILE 2293 HD13 -0.75 -0.02 -0.12 -0.04 0.88 -0.05 1xktA1 ARG 2294 H -0.25 0.61 -0.07 -0.55 8.46 8.20 1xktA1 ARG 2294 HA 0.01 0.30 0.03 -0.75 4.34 3.93 1xktA1 ARG 2294 HB2 -0.07 0.03 0.04 -0.04 1.90 1.86 1xktA1 ARG 2294 HB3 0.00 -0.07 0.06 -0.04 1.80 1.75 1xktA1 ARG 2294 HG2 0.04 0.09 -0.01 -0.04 1.67 1.75 1xktA1 ARG 2294 HG3 -0.18 0.19 0.05 -0.04 1.67 1.69 1xktA1 ARG 2294 HD2 -0.04 -0.06 -0.06 -0.04 3.22 3.01 1xktA1 ARG 2294 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1xktA1 GLN 2295 H -0.11 0.29 -1.04 -0.55 8.47 7.06 1xktA1 GLN 2295 HA -0.01 0.03 0.54 -0.75 4.36 4.17 1xktA1 GLN 2295 HB2 -0.06 0.17 0.11 -0.04 2.15 2.33 1xktA1 GLN 2295 HB3 -0.02 -0.11 0.01 -0.04 2.02 1.86 1xktA1 GLN 2295 HG2 -0.02 -0.08 -0.03 -0.04 2.40 2.24 1xktA1 GLN 2295 HG3 -0.06 0.29 0.02 -0.04 2.39 2.60 1xktA1 GLN 2295 HE21 0.01 -0.08 0.00 -0.04 6.97 6.86 1xktA1 GLN 2295 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1xktA1 VAL 2296 H -0.08 0.43 0.10 -0.55 8.24 8.15 1xktA1 VAL 2296 HA -0.00 0.04 0.62 -0.75 4.13 4.04 1xktA1 VAL 2296 HB -0.14 0.07 0.14 -0.04 2.12 2.16 1xktA1 VAL 2296 HG13 -0.20 -0.01 -0.16 -0.04 0.97 0.56 1xktA1 VAL 2296 HG23 -0.19 -0.03 -0.02 -0.04 0.95 0.67 1xktA1 GLN 2297 H 0.05 0.49 -0.18 -0.55 8.47 8.28 1xktA1 GLN 2297 HA 0.10 0.16 0.80 -0.75 4.36 4.66 1xktA1 GLN 2297 HB2 0.27 -0.00 -0.19 -0.04 2.15 2.18 1xktA1 GLN 2297 HB3 0.46 -0.03 0.01 -0.04 2.02 2.43 1xktA1 GLN 2297 HG2 0.07 -0.05 -0.18 -0.04 2.40 2.20 1xktA1 GLN 2297 HG3 0.09 -0.01 0.02 -0.04 2.39 2.44 1xktA1 GLN 2297 HE21 -0.26 0.31 0.00 -0.04 6.97 6.98 1xktA1 GLN 2297 HE22 -0.45 0.29 -0.08 -0.04 7.69 7.41 1xktA1 PRO 2298 HA 0.09 0.14 0.47 -0.51 4.44 4.62 1xktA1 PRO 2298 HB2 0.03 -0.07 0.01 -0.04 2.28 2.21 1xktA1 PRO 2298 HB3 0.04 -0.03 0.09 -0.04 2.02 2.07 1xktA1 PRO 2298 HG2 0.03 -0.06 0.03 -0.04 2.03 1.99 1xktA1 PRO 2298 HG3 0.03 0.21 0.02 -0.04 2.03 2.25 1xktA1 PRO 2298 HD2 0.05 0.02 0.10 -0.04 3.68 3.81 1xktA1 PRO 2298 HD3 0.05 0.25 -0.38 -0.04 3.65 3.53 1xktA1 GLU 2299 H 0.02 0.07 -0.27 -0.55 8.60 7.87 1xktA1 GLU 2299 HA -0.00 0.12 0.80 -0.75 4.29 4.45 1xktA1 GLU 2299 HB2 -0.05 0.02 0.04 -0.04 2.09 2.06 1xktA1 GLU 2299 HB3 -0.07 0.01 -0.09 -0.04 1.99 1.81 1xktA1 GLU 2299 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.26 1xktA1 GLU 2299 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1xktA1 GLY 2300 H -0.03 0.04 0.12 -0.55 8.43 8.02 1xktA1 GLY 2300 HA2 0.01 0.02 0.27 -0.51 4.01 3.81 1xktA1 GLY 2300 HA3 0.04 -0.02 0.29 -0.51 4.01 3.81 1xktA1 PRO 2301 HA -0.19 0.04 0.46 -0.51 4.44 4.24 1xktA1 PRO 2301 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 1xktA1 PRO 2301 HB3 0.12 -0.00 0.09 -0.04 2.02 2.19 1xktA1 PRO 2301 HG2 -0.12 0.08 0.07 -0.04 2.03 2.02 1xktA1 PRO 2301 HG3 -0.02 -0.03 0.04 -0.04 2.03 1.97 1xktA1 PRO 2301 HD2 -0.14 0.02 -0.41 -0.04 3.68 3.11 1xktA1 PRO 2301 HD3 0.02 0.03 0.04 -0.04 3.65 3.71 1xktA1 TYR 2302 H -0.04 0.13 0.33 -0.55 8.29 8.15 1xktA1 TYR 2302 HA 0.10 0.27 1.08 -0.75 4.56 5.26 1xktA1 TYR 2302 HB2 -0.00 -0.06 0.08 -0.04 3.06 3.03 1xktA1 TYR 2302 HB3 0.10 -0.06 -0.09 -0.04 2.98 2.88 1xktA1 TYR 2302 HD2 0.11 -0.05 -0.01 -0.04 7.15 7.15 1xktA1 TYR 2302 HE2 0.01 -0.03 -0.14 -0.04 6.85 6.64 1xktA1 ARG 2303 H 0.32 0.34 0.17 -0.55 8.46 8.75 1xktA1 ARG 2303 HA 0.19 0.11 1.00 -0.75 4.34 4.88 1xktA1 ARG 2303 HB2 0.05 0.26 0.29 -0.04 1.90 2.45 1xktA1 ARG 2303 HB3 0.10 -0.09 0.02 -0.04 1.80 1.80 1xktA1 ARG 2303 HG2 0.12 -0.08 -0.07 -0.04 1.67 1.59 1xktA1 ARG 2303 HG3 0.09 -0.02 -0.20 -0.04 1.67 1.50 1xktA1 ARG 2303 HD2 0.01 0.23 -0.22 -0.04 3.22 3.21 1xktA1 ARG 2303 HD3 0.01 -0.08 -0.14 -0.04 3.22 2.97 1xktA1 VAL 2304 H 0.18 0.72 0.29 -0.55 8.24 8.88 1xktA1 VAL 2304 HA 0.13 0.16 1.12 -0.75 4.13 4.80 1xktA1 VAL 2304 HB 0.12 0.00 -0.06 -0.04 2.12 2.14 1xktA1 VAL 2304 HG13 0.06 -0.01 -0.04 -0.04 0.97 0.94 1xktA1 VAL 2304 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 1xktA1 ALA 2305 H -0.02 0.81 0.41 -0.55 8.40 9.06 1xktA1 ALA 2305 HA -0.08 0.29 1.06 -0.75 4.34 4.85 1xktA1 ALA 2305 HB3 -0.43 -0.03 -0.05 -0.04 1.41 0.87 1xktA1 GLY 2306 H -0.20 0.56 0.31 -0.55 8.43 8.56 1xktA1 GLY 2306 HA2 0.10 0.17 0.85 -0.51 4.01 4.63 1xktA1 GLY 2306 HA3 0.03 0.13 -0.27 -0.51 4.01 3.38 1xktA1 TYR 2307 H 0.55 0.69 0.09 -0.55 8.29 9.07 1xktA1 TYR 2307 HA 0.37 0.16 0.87 -0.75 4.56 5.20 1xktA1 TYR 2307 HB2 0.81 0.01 -0.03 -0.04 3.06 3.81 1xktA1 TYR 2307 HB3 0.34 0.05 0.08 -0.04 2.98 3.41 1xktA1 TYR 2307 HD2 0.03 0.06 0.04 -0.04 7.15 7.25 1xktA1 TYR 2307 HE2 -0.19 0.03 0.04 -0.04 6.85 6.69 1xktA1 SER 2308 H 0.21 0.75 0.09 -0.55 8.46 8.97 1xktA1 SER 2308 HA 0.14 0.35 0.41 -0.75 4.49 4.64 1xktA1 SER 2308 HB2 -0.85 0.08 0.00 -0.04 3.95 3.15 1xktA1 SER 2308 HB3 -0.37 -0.11 0.27 -0.04 3.93 3.67 1xktA1 TYR 2309 H 0.04 0.05 0.33 -0.55 8.29 8.17 1xktA1 TYR 2309 HA -0.07 0.11 0.39 -0.75 4.56 4.24 1xktA1 TYR 2309 HB2 -0.05 -0.05 0.16 -0.04 3.06 3.08 1xktA1 TYR 2309 HB3 0.00 -0.06 -0.01 -0.04 2.98 2.87 1xktA1 TYR 2309 HD2 -0.03 0.07 -0.24 -0.04 7.15 6.91 1xktA1 TYR 2309 HE2 -0.00 0.08 -0.12 -0.04 6.85 6.77 1xktA1 GLY 2310 H 0.11 0.51 -0.21 -0.55 8.43 8.29 1xktA1 GLY 2310 HA2 -0.03 0.02 0.22 -0.51 4.01 3.70 1xktA1 GLY 2310 HA3 0.07 0.25 0.03 -0.51 4.01 3.84 1xktA1 ALA 2311 H 0.05 0.26 -1.22 -0.55 8.40 6.95 1xktA1 ALA 2311 HA 0.03 0.03 0.23 -0.75 4.34 3.88 1xktA1 ALA 2311 HB3 0.09 0.07 -0.33 -0.04 1.41 1.20 1xktA1 CYS 2312 H -0.11 0.33 -0.41 -0.55 8.50 7.77 1xktA1 CYS 2312 HA -0.06 -0.03 0.14 -0.75 4.58 3.88 1xktA1 CYS 2312 HB2 -0.15 0.10 -0.19 -0.04 2.97 2.70 1xktA1 CYS 2312 HB3 -0.35 0.20 0.02 -0.04 2.97 2.79 1xktA1 VAL 2313 H -0.23 0.33 -0.29 -0.55 8.24 7.50 1xktA1 VAL 2313 HA -0.24 0.00 0.37 -0.75 4.13 3.51 1xktA1 VAL 2313 HB -0.04 0.11 0.05 -0.04 2.12 2.20 1xktA1 VAL 2313 HG13 0.12 -0.01 -0.24 -0.04 0.97 0.80 1xktA1 VAL 2313 HG23 -0.13 0.02 -0.07 -0.04 0.95 0.73 1xktA1 ALA 2314 H -0.03 0.83 -0.09 -0.55 8.40 8.56 1xktA1 ALA 2314 HA -0.02 -0.01 0.28 -0.75 4.34 3.84 1xktA1 ALA 2314 HB3 -0.01 0.04 -0.19 -0.04 1.41 1.21 1xktA1 PHE 2315 H 0.08 0.55 -0.39 -0.55 8.34 8.02 1xktA1 PHE 2315 HA -0.22 0.02 0.34 -0.75 4.62 4.00 1xktA1 PHE 2315 HB2 -0.09 -0.00 -0.00 -0.04 3.15 3.02 1xktA1 PHE 2315 HB3 -0.07 0.18 0.12 -0.04 3.06 3.25 1xktA1 PHE 2315 HD2 -0.03 0.01 -0.15 -0.04 7.28 7.07 1xktA1 PHE 2315 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 1xktA1 PHE 2315 HZ 0.00 0.12 -0.03 -0.04 7.32 7.37 1xktA1 GLU 2316 H 0.03 0.59 -0.05 -0.55 8.60 8.62 1xktA1 GLU 2316 HA 0.01 -0.03 0.38 -0.75 4.29 3.90 1xktA1 GLU 2316 HB2 -0.30 -0.01 0.06 -0.04 2.09 1.80 1xktA1 GLU 2316 HB3 -0.23 0.14 0.14 -0.04 1.99 2.00 1xktA1 GLU 2316 HG2 -0.39 -0.11 -0.33 -0.04 2.34 1.47 1xktA1 GLU 2316 HG3 -0.13 0.03 -0.17 -0.04 2.34 2.02 1xktA1 MET 2317 H -0.10 0.59 -0.35 -0.55 8.47 8.07 1xktA1 MET 2317 HA -0.08 -0.00 0.35 -0.75 4.52 4.03 1xktA1 MET 2317 HB2 -0.08 0.17 0.14 -0.04 2.15 2.34 1xktA1 MET 2317 HB3 -0.10 -0.01 -0.09 -0.04 2.03 1.79 1xktA1 MET 2317 HG2 -0.04 0.06 0.01 -0.04 2.63 2.61 1xktA1 MET 2317 HG3 -0.03 0.08 -0.07 -0.04 2.56 2.50 1xktA1 MET 2317 HE3 0.08 0.00 -0.35 -0.04 2.10 1.80 1xktA1 CYS 2318 H -0.18 0.60 -0.01 -0.55 8.50 8.36 1xktA1 CYS 2318 HA -0.04 0.04 0.39 -0.75 4.58 4.20 1xktA1 CYS 2318 HB2 -0.52 0.07 0.05 -0.04 2.97 2.53 1xktA1 CYS 2318 HB3 -0.05 -0.04 -0.03 -0.04 2.97 2.81 1xktA1 SER 2319 H -0.36 0.51 -0.47 -0.55 8.46 7.59 1xktA1 SER 2319 HA -0.06 -0.02 0.42 -0.75 4.49 4.08 1xktA1 SER 2319 HB2 -0.71 0.11 0.04 -0.04 3.95 3.36 1xktA1 SER 2319 HB3 -0.15 0.11 0.17 -0.04 3.93 4.02 1xktA1 GLN 2320 H -0.06 0.58 -0.14 -0.55 8.47 8.31 1xktA1 GLN 2320 HA 0.04 -0.02 0.48 -0.75 4.36 4.10 1xktA1 GLN 2320 HB2 -0.02 0.16 0.14 -0.04 2.15 2.39 1xktA1 GLN 2320 HB3 0.01 -0.06 -0.02 -0.04 2.02 1.91 1xktA1 GLN 2320 HG2 0.06 -0.08 0.02 -0.04 2.40 2.35 1xktA1 GLN 2320 HG3 0.02 0.18 0.08 -0.04 2.39 2.63 1xktA1 GLN 2320 HE21 0.03 0.30 0.12 -0.04 6.97 7.38 1xktA1 GLN 2320 HE22 0.07 -0.11 0.03 -0.04 7.69 7.64 1xktA1 LEU 2321 H -0.01 0.54 -0.10 -0.55 8.37 8.25 1xktA1 LEU 2321 HA 0.04 -0.01 0.42 -0.75 4.35 4.05 1xktA1 LEU 2321 HB2 0.04 0.08 0.13 -0.04 1.64 1.86 1xktA1 LEU 2321 HB3 0.08 0.01 0.05 -0.04 1.64 1.74 1xktA1 LEU 2321 HG -0.06 0.11 -0.03 -0.04 1.64 1.62 1xktA1 LEU 2321 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1xktA1 LEU 2321 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1xktA1 GLN 2322 H 0.09 0.33 -0.48 -0.55 8.47 7.85 1xktA1 GLN 2322 HA 0.10 0.05 0.27 -0.75 4.36 4.02 1xktA1 GLN 2322 HB2 0.26 0.08 0.14 -0.04 2.15 2.59 1xktA1 GLN 2322 HB3 0.15 0.14 0.21 -0.04 2.02 2.48 1xktA1 GLN 2322 HG2 0.08 0.03 -0.20 -0.04 2.40 2.27 1xktA1 GLN 2322 HG3 0.03 -0.01 -0.07 -0.04 2.39 2.30 1xktA1 GLN 2322 HE21 0.22 0.26 0.24 -0.04 6.97 7.65 1xktA1 GLN 2322 HE22 0.18 0.03 0.02 -0.04 7.69 7.88 1xktA1 ALA 2323 H 0.08 0.41 0.02 -0.55 8.40 8.36 1xktA1 ALA 2323 HA 0.05 -0.02 0.34 -0.75 4.34 3.96 1xktA1 ALA 2323 HB3 0.06 -0.02 0.10 -0.04 1.41 1.50 1xktA1 GLN 2324 H 0.05 0.20 -0.92 -0.55 8.47 7.25 1xktA1 GLN 2324 HA 0.03 0.09 0.61 -0.75 4.36 4.34 1xktA1 GLN 2324 HB2 0.04 0.12 0.09 -0.04 2.15 2.36 1xktA1 GLN 2324 HB3 0.03 -0.08 0.05 -0.04 2.02 1.98 1xktA1 GLN 2324 HG2 0.02 -0.09 -0.06 -0.04 2.40 2.24 1xktA1 GLN 2324 HG3 0.03 -0.06 -0.19 -0.04 2.39 2.13 1xktA1 GLN 2324 HE21 0.00 -0.06 -0.10 -0.04 6.97 6.77 1xktA1 GLN 2324 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1xktA1 HIS 2331 HA -0.00 -0.06 0.16 -0.75 4.63 3.97 1xktA1 HIS 2331 HB2 0.00 -0.02 0.13 -0.04 3.26 3.34 1xktA1 HIS 2331 HB3 -0.01 -0.03 0.08 -0.04 3.20 3.20 1xktA1 HIS 2331 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.84 1xktA1 HIS 2331 HE1 0.02 0.07 -0.44 -0.04 7.75 7.36 1xktA1 ASN 2332 H -0.07 0.15 0.16 -0.55 8.53 8.22 1xktA1 ASN 2332 HA -0.07 0.14 0.90 -0.75 4.76 4.97 1xktA1 ASN 2332 HB2 0.06 -0.10 0.06 -0.04 2.88 2.86 1xktA1 ASN 2332 HB3 0.06 0.23 0.18 -0.04 2.79 3.21 1xktA1 ASN 2332 HD21 -0.06 0.05 -0.01 -0.04 7.03 6.96 1xktA1 ASN 2332 HD22 0.02 -0.03 0.05 -0.04 7.74 7.74 1xktA1 SER 2333 H 0.08 0.49 0.35 -0.55 8.46 8.84 1xktA1 SER 2333 HA -0.01 0.14 0.77 -0.75 4.49 4.63 1xktA1 SER 2333 HB2 0.24 -0.06 0.20 -0.04 3.95 4.29 1xktA1 SER 2333 HB3 0.21 -0.04 0.02 -0.04 3.93 4.07 1xktA1 LEU 2334 H -0.16 0.30 0.21 -0.55 8.37 8.17 1xktA1 LEU 2334 HA 0.06 0.45 1.07 -0.75 4.35 5.18 1xktA1 LEU 2334 HB2 -0.02 0.04 -0.15 -0.04 1.64 1.47 1xktA1 LEU 2334 HB3 0.01 0.07 0.11 -0.04 1.64 1.79 1xktA1 LEU 2334 HG -0.00 -0.13 -0.30 -0.04 1.64 1.16 1xktA1 LEU 2334 HD13 -0.02 0.05 -0.21 -0.04 0.93 0.71 1xktA1 LEU 2334 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 1xktA1 PHE 2335 H 0.24 0.55 0.30 -0.55 8.34 8.88 1xktA1 PHE 2335 HA -0.07 0.25 1.07 -0.75 4.62 5.12 1xktA1 PHE 2335 HB2 -0.34 -0.07 0.07 -0.04 3.15 2.76 1xktA1 PHE 2335 HB3 -0.23 -0.02 -0.03 -0.04 3.06 2.75 1xktA1 PHE 2335 HD2 -0.01 0.04 -0.18 -0.04 7.28 7.09 1xktA1 PHE 2335 HE2 -0.00 0.03 -0.13 -0.04 7.38 7.24 1xktA1 PHE 2335 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1xktA1 LEU 2336 H 0.01 0.67 0.33 -0.55 8.37 8.84 1xktA1 LEU 2336 HA -0.07 0.20 1.09 -0.75 4.35 4.81 1xktA1 LEU 2336 HB2 0.09 -0.12 0.19 -0.04 1.64 1.76 1xktA1 LEU 2336 HB3 0.11 0.14 -0.01 -0.04 1.64 1.84 1xktA1 LEU 2336 HG 0.04 0.00 -0.22 -0.04 1.64 1.43 1xktA1 LEU 2336 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.89 1xktA1 LEU 2336 HD23 0.04 0.03 -0.33 -0.04 0.89 0.59 1xktA1 PHE 2337 H -0.03 0.50 0.08 -0.55 8.34 8.34 1xktA1 PHE 2337 HA 0.21 0.18 0.71 -0.75 4.62 4.96 1xktA1 PHE 2337 HB2 0.48 -0.13 0.16 -0.04 3.15 3.62 1xktA1 PHE 2337 HB3 0.26 0.03 0.01 -0.04 3.06 3.32 1xktA1 PHE 2337 HD2 0.29 -0.00 -0.19 -0.04 7.28 7.33 1xktA1 PHE 2337 HE2 -0.04 0.03 -0.16 -0.04 7.38 7.17 1xktA1 PHE 2337 HZ -0.16 0.06 -0.15 -0.04 7.32 7.02 1xktA1 ASP 2338 H 0.35 0.52 0.17 -0.55 8.40 8.89 1xktA1 ASP 2338 HA 0.50 -0.04 0.30 -0.75 4.63 4.63 1xktA1 ASP 2338 HB2 0.37 0.06 -0.03 -0.04 2.71 3.06 1xktA1 ASP 2338 HB3 0.50 0.07 0.18 -0.04 2.70 3.41 1xktA1 GLY 2339 H 0.42 0.31 -0.11 -0.55 8.43 8.50 1xktA1 GLY 2339 HA2 0.55 0.08 0.39 -0.51 4.01 4.52 1xktA1 GLY 2339 HA3 0.25 0.16 0.33 -0.51 4.01 4.24 1xktA1 SER 2340 H 0.11 0.51 0.15 -0.55 8.46 8.68 1xktA1 SER 2340 HA 0.01 0.15 0.33 -0.75 4.49 4.24 1xktA1 SER 2340 HB2 -0.03 0.11 0.07 -0.04 3.95 4.07 1xktA1 SER 2340 HB3 0.17 0.10 -0.29 -0.04 3.93 3.87 1xktA1 PRO 2341 HA -0.03 0.03 0.32 -0.51 4.44 4.25 1xktA1 PRO 2341 HB2 -0.32 0.07 -0.04 -0.04 2.28 1.95 1xktA1 PRO 2341 HB3 -0.18 0.04 0.07 -0.04 2.02 1.91 1xktA1 PRO 2341 HG2 -1.67 0.09 0.02 -0.04 2.03 0.43 1xktA1 PRO 2341 HG3 -0.94 0.03 0.04 -0.04 2.03 1.12 1xktA1 PRO 2341 HD2 -0.33 0.15 0.09 -0.04 3.68 3.55 1xktA1 PRO 2341 HD3 -0.33 0.12 0.10 -0.04 3.65 3.50 1xktA1 THR 2342 H -0.06 -0.12 -0.83 -0.55 8.28 6.72 1xktA1 THR 2342 HA -0.05 0.27 0.82 -0.75 4.39 4.67 1xktA1 THR 2342 HB -0.02 0.03 -0.06 -0.04 4.32 4.23 1xktA1 THR 2342 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.02 1xktA1 TYR 2343 H 0.05 -0.01 -0.10 -0.55 8.29 7.68 1xktA1 TYR 2343 HA -0.18 0.17 0.34 -0.75 4.56 4.14 1xktA1 TYR 2343 HB2 -0.40 0.01 -0.03 -0.04 3.06 2.60 1xktA1 TYR 2343 HB3 -0.20 -0.17 0.05 -0.04 2.98 2.62 1xktA1 TYR 2343 HD2 -0.22 -0.00 -0.09 -0.04 7.15 6.79 1xktA1 TYR 2343 HE2 -0.11 0.07 0.01 -0.04 6.85 6.78 1xktA1 PRO 2357 HA 0.02 -0.06 0.20 -0.51 4.44 4.09 1xktA1 PRO 2357 HB2 0.01 0.01 0.16 -0.04 2.28 2.42 1xktA1 PRO 2357 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1xktA1 PRO 2357 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1xktA1 PRO 2357 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1xktA1 PRO 2357 HD2 0.01 0.03 0.02 -0.04 3.68 3.70 1xktA1 PRO 2357 HD3 0.02 0.06 0.03 -0.04 3.65 3.72 1xktA1 GLY 2358 H 0.02 -0.10 0.20 -0.55 8.43 8.01 1xktA1 GLY 2358 HA2 0.01 0.02 0.35 -0.51 4.01 3.89 1xktA1 GLY 2358 HA3 0.01 0.29 0.84 -0.51 4.01 4.64 1xktA1 CYS 2359 H 0.02 0.06 0.12 -0.55 8.50 8.15 1xktA1 CYS 2359 HA 0.01 0.23 0.85 -0.75 4.58 4.92 1xktA1 CYS 2359 HB2 0.02 0.09 0.04 -0.04 2.97 3.08 1xktA1 CYS 2359 HB3 0.03 -0.06 0.19 -0.04 2.97 3.08 1xktA1 GLU 2360 H 0.02 0.09 -0.06 -0.55 8.60 8.11 1xktA1 GLU 2360 HA 0.06 0.11 0.40 -0.75 4.29 4.11 1xktA1 GLU 2360 HB2 0.01 -0.01 0.15 -0.04 2.09 2.20 1xktA1 GLU 2360 HB3 -0.02 0.08 0.03 -0.04 1.99 2.05 1xktA1 GLU 2360 HG2 0.02 0.02 0.03 -0.04 2.34 2.38 1xktA1 GLU 2360 HG3 0.08 0.03 0.09 -0.04 2.34 2.49 1xktA1 ALA 2361 H -0.01 0.14 -0.13 -0.55 8.40 7.85 1xktA1 ALA 2361 HA -0.06 0.05 0.32 -0.75 4.34 3.89 1xktA1 ALA 2361 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 1xktA1 GLU 2362 H 0.00 0.10 -0.20 -0.55 8.60 7.96 1xktA1 GLU 2362 HA 0.01 0.08 0.45 -0.75 4.29 4.07 1xktA1 GLU 2362 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1xktA1 GLU 2362 HB3 0.02 0.06 0.11 -0.04 1.99 2.15 1xktA1 GLU 2362 HG2 0.04 0.00 -0.16 -0.04 2.34 2.18 1xktA1 GLU 2362 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1xktA1 ALA 2363 H 0.03 0.53 -0.08 -0.55 8.40 8.34 1xktA1 ALA 2363 HA 0.08 0.02 0.40 -0.75 4.34 4.09 1xktA1 ALA 2363 HB3 0.15 0.03 0.10 -0.04 1.41 1.65 1xktA1 GLU 2364 H -0.09 0.68 0.00 -0.55 8.60 8.64 1xktA1 GLU 2364 HA -0.44 0.01 0.43 -0.75 4.29 3.53 1xktA1 GLU 2364 HB2 -0.23 0.13 0.05 -0.04 2.09 1.99 1xktA1 GLU 2364 HB3 -0.44 -0.08 -0.03 -0.04 1.99 1.41 1xktA1 GLU 2364 HG2 -1.47 -0.03 0.03 -0.04 2.34 0.82 1xktA1 GLU 2364 HG3 -0.42 0.19 0.08 -0.04 2.34 2.14 1xktA1 THR 2365 H -0.05 0.61 -0.17 -0.55 8.28 8.12 1xktA1 THR 2365 HA -0.03 -0.00 0.30 -0.75 4.39 3.90 1xktA1 THR 2365 HB 0.00 0.04 0.16 -0.04 4.32 4.47 1xktA1 THR 2365 HG23 -0.03 -0.04 -0.16 -0.04 1.22 0.95 1xktA1 GLU 2366 H 0.06 0.76 -0.05 -0.55 8.60 8.82 1xktA1 GLU 2366 HA 0.15 -0.03 0.35 -0.75 4.29 4.01 1xktA1 GLU 2366 HB2 0.09 0.19 0.16 -0.04 2.09 2.48 1xktA1 GLU 2366 HB3 0.11 0.04 0.03 -0.04 1.99 2.14 1xktA1 GLU 2366 HG2 0.10 0.00 -0.00 -0.04 2.34 2.40 1xktA1 GLU 2366 HG3 0.18 -0.03 0.02 -0.04 2.34 2.46 1xktA1 ALA 2367 H 0.15 0.64 -0.16 -0.55 8.40 8.48 1xktA1 ALA 2367 HA 0.35 0.01 0.41 -0.75 4.34 4.35 1xktA1 ALA 2367 HB3 0.29 0.01 0.13 -0.04 1.41 1.81 1xktA1 ILE 2368 H 0.12 0.72 0.02 -0.55 8.25 8.57 1xktA1 ILE 2368 HA 0.17 -0.00 0.38 -0.75 4.18 3.97 1xktA1 ILE 2368 HB 0.00 0.17 0.08 -0.04 1.89 2.10 1xktA1 ILE 2368 HG12 -0.09 -0.09 -0.12 -0.04 1.49 1.15 1xktA1 ILE 2368 HG13 -0.09 -0.02 -0.02 -0.04 1.21 1.04 1xktA1 ILE 2368 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 1xktA1 ILE 2368 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 1xktA1 CYS 2369 H 0.12 0.72 -0.28 -0.55 8.50 8.52 1xktA1 CYS 2369 HA 0.04 -0.03 0.32 -0.75 4.58 4.16 1xktA1 CYS 2369 HB2 0.01 0.06 -0.01 -0.04 2.97 2.99 1xktA1 CYS 2369 HB3 0.15 0.07 0.13 -0.04 2.97 3.28 1xktA1 PHE 2370 H 0.33 0.67 -0.15 -0.55 8.34 8.64 1xktA1 PHE 2370 HA 0.09 -0.03 0.37 -0.75 4.62 4.29 1xktA1 PHE 2370 HB2 0.15 0.00 0.15 -0.04 3.15 3.41 1xktA1 PHE 2370 HB3 0.20 0.23 0.25 -0.04 3.06 3.69 1xktA1 PHE 2370 HD2 -0.05 0.01 -0.10 -0.04 7.28 7.10 1xktA1 PHE 2370 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 1xktA1 PHE 2370 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 1xktA1 PHE 2371 H 0.29 0.61 -0.03 -0.55 8.34 8.65 1xktA1 PHE 2371 HA -0.31 -0.02 0.32 -0.75 4.62 3.86 1xktA1 PHE 2371 HB2 -0.56 0.01 0.07 -0.04 3.15 2.63 1xktA1 PHE 2371 HB3 -0.11 0.09 0.14 -0.04 3.06 3.14 1xktA1 PHE 2371 HD2 -0.36 0.02 -0.12 -0.04 7.28 6.78 1xktA1 PHE 2371 HE2 -0.19 0.02 -0.09 -0.04 7.38 7.08 1xktA1 PHE 2371 HZ -0.43 -0.03 -0.02 -0.04 7.32 6.80 1xktA1 VAL 2372 H 0.10 0.65 -0.33 -0.55 8.24 8.11 1xktA1 VAL 2372 HA -0.07 -0.04 0.34 -0.75 4.13 3.61 1xktA1 VAL 2372 HB 0.02 0.22 0.13 -0.04 2.12 2.44 1xktA1 VAL 2372 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.67 1xktA1 VAL 2372 HG23 0.07 0.03 0.01 -0.04 0.95 1.02 1xktA1 GLN 2373 H -0.12 0.50 -0.17 -0.55 8.47 8.13 1xktA1 GLN 2373 HA -0.09 -0.01 0.27 -0.75 4.36 3.78 1xktA1 GLN 2373 HB2 -0.28 0.13 0.13 -0.04 2.15 2.10 1xktA1 GLN 2373 HB3 -0.16 -0.05 0.04 -0.04 2.02 1.81 1xktA1 GLN 2373 HG2 -0.02 0.17 -0.06 -0.04 2.40 2.45 1xktA1 GLN 2373 HG3 -0.02 0.02 -0.04 -0.04 2.39 2.31 1xktA1 GLN 2373 HE21 0.38 -0.11 0.01 -0.04 6.97 7.20 1xktA1 GLN 2373 HE22 0.13 -0.03 -0.12 -0.04 7.69 7.64 1xktA1 GLN 2374 H -0.31 0.42 -0.44 -0.55 8.47 7.60 1xktA1 GLN 2374 HA -0.33 0.03 0.51 -0.75 4.36 3.82 1xktA1 GLN 2374 HB2 -0.44 0.13 0.07 -0.04 2.15 1.86 1xktA1 GLN 2374 HB3 -0.49 -0.10 0.07 -0.04 2.02 1.45 1xktA1 GLN 2374 HG2 -0.60 0.18 0.01 -0.04 2.40 1.94 1xktA1 GLN 2374 HG3 -0.29 -0.10 -0.01 -0.04 2.39 1.94 1xktA1 GLN 2374 HE21 -0.81 -0.07 -0.12 -0.04 6.97 5.93 1xktA1 GLN 2374 HE22 -1.29 0.35 -0.08 -0.04 7.69 6.64 1xktA1 PHE 2375 H 0.04 0.36 -0.19 -0.55 8.34 8.01 1xktA1 PHE 2375 HA -0.14 0.12 0.90 -0.75 4.62 4.75 1xktA1 PHE 2375 HB2 -0.17 0.07 0.06 -0.04 3.15 3.07 1xktA1 PHE 2375 HB3 -0.02 -0.06 0.05 -0.04 3.06 2.99 1xktA1 PHE 2375 HD2 -0.43 0.13 0.00 -0.04 7.28 6.94 1xktA1 PHE 2375 HE2 -0.63 0.01 -0.05 -0.04 7.38 6.67 1xktA1 PHE 2375 HZ -0.11 0.03 -0.09 -0.04 7.32 7.11 1xktA1 THR 2376 H 0.01 0.32 -0.02 -0.55 8.28 8.04 1xktA1 THR 2376 HA 0.07 0.21 0.88 -0.75 4.39 4.79 1xktA1 THR 2376 HB -0.02 -0.30 0.18 -0.04 4.32 4.14 1xktA1 THR 2376 HG23 0.01 0.03 -0.21 -0.04 1.22 1.00 1xktA1 ASP 2377 H -0.02 0.01 0.17 -0.55 8.40 8.01 1xktA1 ASP 2377 HA -0.03 0.28 0.87 -0.75 4.63 5.01 1xktA1 ASP 2377 HB2 -0.02 0.03 0.01 -0.04 2.71 2.69 1xktA1 ASP 2377 HB3 -0.02 -0.05 0.06 -0.04 2.70 2.65 1xktA1 MET 2378 H -0.02 -0.05 0.06 -0.55 8.47 7.91 1xktA1 MET 2378 HA -0.01 -0.07 0.32 -0.75 4.52 4.01 1xktA1 MET 2378 HB2 -0.02 0.05 -0.10 -0.04 2.15 2.04 1xktA1 MET 2378 HB3 -0.02 0.01 -0.07 -0.04 2.03 1.91 1xktA1 MET 2378 HG2 -0.02 -0.01 0.06 -0.04 2.63 2.61 1xktA1 MET 2378 HG3 -0.02 -0.02 0.05 -0.04 2.56 2.53 1xktA1 MET 2378 HE3 -0.02 -0.01 -0.08 -0.04 2.10 1.94 1xktA1 GLU 2379 H -0.00 0.03 0.14 -0.55 8.60 8.23 1xktA1 GLU 2379 HA 0.03 0.21 0.60 -0.75 4.29 4.37 1xktA1 GLU 2379 HB2 0.01 -0.09 0.13 -0.04 2.09 2.10 1xktA1 GLU 2379 HB3 0.03 -0.07 0.07 -0.04 1.99 1.99 1xktA1 GLU 2379 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 1xktA1 GLU 2379 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1xktA1 HIS 2380 H 0.13 0.21 0.19 -0.55 8.41 8.39 1xktA1 HIS 2380 HA 0.01 0.15 0.33 -0.75 4.63 4.37 1xktA1 HIS 2380 HB2 0.02 0.10 0.16 -0.04 3.26 3.50 1xktA1 HIS 2380 HB3 0.01 -0.11 0.16 -0.04 3.20 3.22 1xktA1 HIS 2380 HD2 0.02 -0.02 -0.09 -0.04 6.97 6.83 1xktA1 HIS 2380 HE1 0.08 0.04 -0.03 -0.04 7.75 7.80 1xktA1 ASN 2381 H 0.11 0.11 -0.10 -0.55 8.53 8.11 1xktA1 ASN 2381 HA -0.04 0.07 0.32 -0.75 4.76 4.35 1xktA1 ASN 2381 HB2 0.02 -0.03 0.03 -0.04 2.88 2.87 1xktA1 ASN 2381 HB3 0.01 0.06 -0.01 -0.04 2.79 2.82 1xktA1 ASN 2381 HD21 0.05 0.05 0.02 -0.04 7.03 7.11 1xktA1 ASN 2381 HD22 0.04 0.01 0.02 -0.04 7.74 7.76 1xktA1 ARG 2382 H -0.01 0.10 -0.27 -0.55 8.46 7.73 1xktA1 ARG 2382 HA -0.02 0.07 0.42 -0.75 4.34 4.05 1xktA1 ARG 2382 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.89 1xktA1 ARG 2382 HB3 -0.02 0.05 0.07 -0.04 1.80 1.86 1xktA1 ARG 2382 HG2 -0.02 0.04 -0.09 -0.04 1.67 1.55 1xktA1 ARG 2382 HG3 -0.02 0.01 0.06 -0.04 1.67 1.68 1xktA1 ARG 2382 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 1xktA1 ARG 2382 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1xktA1 VAL 2383 H -0.05 0.54 -0.14 -0.55 8.24 8.04 1xktA1 VAL 2383 HA -0.04 0.04 0.41 -0.75 4.13 3.79 1xktA1 VAL 2383 HB -0.08 0.10 0.06 -0.04 2.12 2.15 1xktA1 VAL 2383 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.78 1xktA1 VAL 2383 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.76 1xktA1 LEU 2384 H -0.18 0.91 0.03 -0.55 8.37 8.58 1xktA1 LEU 2384 HA -0.14 0.00 0.34 -0.75 4.35 3.80 1xktA1 LEU 2384 HB2 -0.47 0.10 -0.03 -0.04 1.64 1.20 1xktA1 LEU 2384 HB3 -0.14 0.06 0.03 -0.04 1.64 1.56 1xktA1 LEU 2384 HG -0.10 -0.03 -0.07 -0.04 1.64 1.40 1xktA1 LEU 2384 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1xktA1 LEU 2384 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 1xktA1 GLU 2385 H -0.06 0.53 -0.30 -0.55 8.60 8.22 1xktA1 GLU 2385 HA -0.03 -0.00 0.43 -0.75 4.29 3.93 1xktA1 GLU 2385 HB2 -0.03 0.15 0.15 -0.04 2.09 2.33 1xktA1 GLU 2385 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 1xktA1 GLU 2385 HG2 -0.02 0.11 0.07 -0.04 2.34 2.46 1xktA1 GLU 2385 HG3 -0.01 -0.07 -0.00 -0.04 2.34 2.21 1xktA1 ALA 2386 H -0.04 0.34 -0.35 -0.55 8.40 7.81 1xktA1 ALA 2386 HA -0.02 0.08 0.60 -0.75 4.34 4.25 1xktA1 ALA 2386 HB3 -0.03 0.01 0.08 -0.04 1.41 1.44 1xktA1 LEU 2387 H -0.04 0.33 -0.18 -0.55 8.37 7.94 1xktA1 LEU 2387 HA -0.03 0.14 0.84 -0.75 4.35 4.54 1xktA1 LEU 2387 HB2 -0.04 0.05 0.00 -0.04 1.64 1.61 1xktA1 LEU 2387 HB3 -0.04 -0.09 0.02 -0.04 1.64 1.48 1xktA1 LEU 2387 HG -0.03 0.16 -0.08 -0.04 1.64 1.65 1xktA1 LEU 2387 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.69 1xktA1 LEU 2387 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1xktA1 LEU 2388 H -0.04 0.42 -0.03 -0.55 8.37 8.18 1xktA1 LEU 2388 HA -0.03 0.02 0.43 -0.75 4.35 4.01 1xktA1 LEU 2388 HB2 -0.03 0.10 0.13 -0.04 1.64 1.80 1xktA1 LEU 2388 HB3 -0.02 0.07 0.10 -0.04 1.64 1.74 1xktA1 LEU 2388 HG -0.01 -0.00 -0.16 -0.04 1.64 1.43 1xktA1 LEU 2388 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1xktA1 LEU 2388 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1xktA1 PRO 2389 HA -0.02 0.12 0.51 -0.51 4.44 4.54 1xktA1 PRO 2389 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 1xktA1 PRO 2389 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 1xktA1 PRO 2389 HG2 -0.02 0.04 -0.15 -0.04 2.03 1.86 1xktA1 PRO 2389 HG3 -0.02 0.06 0.02 -0.04 2.03 2.05 1xktA1 PRO 2389 HD2 -0.03 0.04 -0.32 -0.04 3.68 3.34 1xktA1 PRO 2389 HD3 -0.02 0.08 0.06 -0.04 3.65 3.73 1xktA1 LEU 2390 H -0.03 0.24 -0.73 -0.55 8.37 7.30 1xktA1 LEU 2390 HA -0.02 0.03 0.43 -0.75 4.35 4.03 1xktA1 LEU 2390 HB2 -0.04 0.17 -0.01 -0.04 1.64 1.71 1xktA1 LEU 2390 HB3 -0.03 -0.22 -0.02 -0.04 1.64 1.32 1xktA1 LEU 2390 HG -0.03 0.06 -0.10 -0.04 1.64 1.53 1xktA1 LEU 2390 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 1xktA1 LEU 2390 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1xktA1 LYS 2391 H -0.02 0.07 0.14 -0.55 8.42 8.06 1xktA1 LYS 2391 HA -0.02 0.13 0.35 -0.75 4.32 4.03 1xktA1 LYS 2391 HB2 -0.02 0.05 0.15 -0.04 1.87 2.01 1xktA1 LYS 2391 HB3 -0.02 -0.13 0.13 -0.04 1.79 1.73 1xktA1 LYS 2391 HG2 -0.02 -0.00 -0.15 -0.04 1.46 1.26 1xktA1 LYS 2391 HG3 -0.01 0.04 0.04 -0.04 1.46 1.48 1xktA1 LYS 2391 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1xktA1 LYS 2391 HD3 -0.01 -0.10 -0.06 -0.04 1.68 1.47 1xktA1 LYS 2391 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1xktA1 LYS 2391 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1xktA1 GLY 2392 H -0.04 0.04 -0.09 -0.55 8.43 7.80 1xktA1 GLY 2392 HA2 -0.07 0.23 0.41 -0.51 4.01 4.08 1xktA1 GLY 2392 HA3 -0.05 0.01 0.34 -0.51 4.01 3.80 1xktA1 LEU 2393 H -0.09 0.22 0.13 -0.55 8.37 8.07 1xktA1 LEU 2393 HA -0.18 0.12 0.35 -0.75 4.35 3.89 1xktA1 LEU 2393 HB2 -0.21 0.05 0.15 -0.04 1.64 1.59 1xktA1 LEU 2393 HB3 -0.08 -0.02 0.14 -0.04 1.64 1.64 1xktA1 LEU 2393 HG -0.17 -0.00 -0.13 -0.04 1.64 1.30 1xktA1 LEU 2393 HD13 -0.37 0.00 0.06 -0.04 0.93 0.58 1xktA1 LEU 2393 HD23 -0.35 0.04 0.02 -0.04 0.89 0.56 1xktA1 GLU 2394 H -0.04 0.13 -0.05 -0.55 8.60 8.09 1xktA1 GLU 2394 HA -0.04 0.11 0.42 -0.75 4.29 4.03 1xktA1 GLU 2394 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.11 1xktA1 GLU 2394 HB3 -0.01 0.05 -0.06 -0.04 1.99 1.93 1xktA1 GLU 2394 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1xktA1 GLU 2394 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 1xktA1 GLU 2395 H -0.04 0.07 -0.34 -0.55 8.60 7.74 1xktA1 GLU 2395 HA -0.03 0.10 0.48 -0.75 4.29 4.09 1xktA1 GLU 2395 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 1xktA1 GLU 2395 HB3 -0.03 0.08 0.01 -0.04 1.99 2.01 1xktA1 GLU 2395 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.32 1xktA1 GLU 2395 HG3 -0.02 0.08 0.03 -0.04 2.34 2.39 1xktA1 ARG 2396 H -0.07 0.49 -0.05 -0.55 8.46 8.29 1xktA1 ARG 2396 HA -0.05 0.07 0.44 -0.75 4.34 4.05 1xktA1 ARG 2396 HB2 -0.11 0.03 0.14 -0.04 1.90 1.92 1xktA1 ARG 2396 HB3 -0.08 -0.01 -0.08 -0.04 1.80 1.59 1xktA1 ARG 2396 HG2 -0.06 -0.00 0.00 -0.04 1.67 1.57 1xktA1 ARG 2396 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.55 1xktA1 ARG 2396 HD2 -0.12 -0.12 -0.35 -0.04 3.22 2.59 1xktA1 ARG 2396 HD3 -0.12 -0.08 -0.27 -0.04 3.22 2.70 1xktA1 VAL 2397 H -0.08 0.79 0.00 -0.55 8.24 8.40 1xktA1 VAL 2397 HA -0.09 0.02 0.35 -0.75 4.13 3.66 1xktA1 VAL 2397 HB -0.06 0.02 0.14 -0.04 2.12 2.18 1xktA1 VAL 2397 HG13 -0.08 0.01 -0.09 -0.04 0.97 0.77 1xktA1 VAL 2397 HG23 -0.13 0.04 -0.05 -0.04 0.95 0.77 1xktA1 ALA 2398 H -0.04 0.53 -0.22 -0.55 8.40 8.13 1xktA1 ALA 2398 HA -0.02 -0.01 0.44 -0.75 4.34 4.00 1xktA1 ALA 2398 HB3 -0.02 0.01 0.13 -0.04 1.41 1.50 1xktA1 ALA 2399 H -0.03 0.73 -0.03 -0.55 8.40 8.53 1xktA1 ALA 2399 HA -0.02 -0.01 0.41 -0.75 4.34 3.96 1xktA1 ALA 2399 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1xktA1 ALA 2400 H -0.02 0.64 -0.27 -0.55 8.40 8.20 1xktA1 ALA 2400 HA 0.00 0.00 0.42 -0.75 4.34 4.01 1xktA1 ALA 2400 HB3 0.02 0.02 0.06 -0.04 1.41 1.48 1xktA1 VAL 2401 H -0.02 0.79 0.03 -0.55 8.24 8.49 1xktA1 VAL 2401 HA -0.01 -0.03 0.35 -0.75 4.13 3.68 1xktA1 VAL 2401 HB -0.01 0.11 0.16 -0.04 2.12 2.33 1xktA1 VAL 2401 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 1xktA1 VAL 2401 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 1xktA1 ASP 2402 H -0.01 0.53 -0.38 -0.55 8.40 7.99 1xktA1 ASP 2402 HA -0.01 -0.02 0.42 -0.75 4.63 4.27 1xktA1 ASP 2402 HB2 -0.01 0.16 0.17 -0.04 2.71 2.98 1xktA1 ASP 2402 HB3 -0.01 -0.04 -0.04 -0.04 2.70 2.56 1xktA1 LEU 2403 H -0.01 0.55 -0.06 -0.55 8.37 8.29 1xktA1 LEU 2403 HA -0.02 -0.02 0.36 -0.75 4.35 3.92 1xktA1 LEU 2403 HB2 -0.01 0.16 0.19 -0.04 1.64 1.93 1xktA1 LEU 2403 HB3 -0.02 -0.08 -0.04 -0.04 1.64 1.46 1xktA1 LEU 2403 HG -0.02 0.11 0.07 -0.04 1.64 1.77 1xktA1 LEU 2403 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1xktA1 LEU 2403 HD23 -0.02 -0.03 -0.00 -0.04 0.89 0.80 1xktA1 ILE 2404 H -0.01 0.55 -0.26 -0.55 8.25 7.98 1xktA1 ILE 2404 HA 0.02 0.05 0.34 -0.75 4.18 3.83 1xktA1 ILE 2404 HB -0.04 0.06 0.11 -0.04 1.89 1.98 1xktA1 ILE 2404 HG12 -0.03 0.00 -0.04 -0.04 1.49 1.38 1xktA1 ILE 2404 HG13 -0.03 0.12 -0.02 -0.04 1.21 1.24 1xktA1 ILE 2404 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1xktA1 ILE 2404 HD13 -0.35 -0.03 -0.13 -0.04 0.88 0.33 1xktA1 ILE 2405 H -0.00 0.64 -0.03 -0.55 8.25 8.30 1xktA1 ILE 2405 HA 0.04 0.13 0.28 -0.75 4.18 3.88 1xktA1 ILE 2405 HB -0.00 0.09 0.12 -0.04 1.89 2.05 1xktA1 ILE 2405 HG12 0.00 0.33 0.15 -0.04 1.49 1.93 1xktA1 ILE 2405 HG13 0.01 -0.11 0.02 -0.04 1.21 1.09 1xktA1 ILE 2405 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.84 1xktA1 ILE 2405 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 1xktA1 LYS 2406 H -0.02 0.56 -0.36 -0.55 8.42 8.04 1xktA1 LYS 2406 HA -0.03 -0.02 0.36 -0.75 4.32 3.87 1xktA1 LYS 2406 HB2 -0.04 0.16 0.08 -0.04 1.87 2.04 1xktA1 LYS 2406 HB3 -0.04 -0.09 0.17 -0.04 1.79 1.79 1xktA1 LYS 2406 HG2 -0.02 -0.09 0.02 -0.04 1.46 1.33 1xktA1 LYS 2406 HG3 -0.02 0.17 0.07 -0.04 1.46 1.64 1xktA1 LYS 2406 HD2 -0.02 -0.00 -0.15 -0.04 1.69 1.48 1xktA1 LYS 2406 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.52 1xktA1 LYS 2406 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1xktA1 LYS 2406 HE3 -0.01 0.01 -0.13 -0.04 2.99 2.82 1xktA1 SER 2407 H -0.10 0.05 -1.23 -0.55 8.46 6.63 1xktA1 SER 2407 HA -0.22 0.07 0.81 -0.75 4.49 4.40 1xktA1 SER 2407 HB2 -0.28 0.25 0.09 -0.04 3.95 3.97 1xktA1 SER 2407 HB3 -0.61 -0.07 0.11 -0.04 3.93 3.31 1xktA1 HIS 2408 H -0.06 0.21 0.06 -0.55 8.41 8.07 1xktA1 HIS 2408 HA 0.01 0.07 0.74 -0.75 4.63 4.70 1xktA1 HIS 2408 HB2 0.04 -0.02 0.17 -0.04 3.26 3.41 1xktA1 HIS 2408 HB3 0.03 -0.10 0.13 -0.04 3.20 3.21 1xktA1 HIS 2408 HD2 0.09 -0.04 -0.04 -0.04 6.97 6.94 1xktA1 HIS 2408 HE1 -0.01 -0.09 0.04 -0.04 7.75 7.65 1xktA1 GLN 2409 H 0.03 0.16 0.09 -0.55 8.47 8.21 1xktA1 GLN 2409 HA 0.03 0.11 0.46 -0.75 4.36 4.21 1xktA1 GLN 2409 HB2 0.02 -0.05 0.11 -0.04 2.15 2.19 1xktA1 GLN 2409 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 1xktA1 GLN 2409 HG2 -0.00 0.08 0.07 -0.04 2.40 2.50 1xktA1 GLN 2409 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 1xktA1 GLN 2409 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 1xktA1 GLN 2409 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1xktA1 GLY 2410 H 0.07 0.03 -0.33 -0.55 8.43 7.65 1xktA1 GLY 2410 HA2 0.03 0.08 0.39 -0.51 4.01 4.00 1xktA1 GLY 2410 HA3 0.04 -0.02 0.25 -0.51 4.01 3.78 1xktA1 LEU 2411 H 0.08 0.41 -0.24 -0.55 8.37 8.06 1xktA1 LEU 2411 HA 0.05 -0.01 0.45 -0.75 4.35 4.09 1xktA1 LEU 2411 HB2 0.07 0.09 0.03 -0.04 1.64 1.79 1xktA1 LEU 2411 HB3 0.06 -0.04 -0.07 -0.04 1.64 1.55 1xktA1 LEU 2411 HG 0.12 0.01 0.04 -0.04 1.64 1.78 1xktA1 LEU 2411 HD13 0.15 0.01 -0.06 -0.04 0.93 0.99 1xktA1 LEU 2411 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1xktA1 ASP 2412 H 0.04 0.12 0.19 -0.55 8.40 8.20 1xktA1 ASP 2412 HA 0.03 0.12 0.50 -0.75 4.63 4.52 1xktA1 ASP 2412 HB2 0.03 0.14 0.18 -0.04 2.71 3.02 1xktA1 ASP 2412 HB3 0.04 -0.03 0.22 -0.04 2.70 2.90 1xktA1 ARG 2413 H 0.02 0.24 0.25 -0.55 8.46 8.42 1xktA1 ARG 2413 HA 0.01 0.12 0.41 -0.75 4.34 4.13 1xktA1 ARG 2413 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 1xktA1 ARG 2413 HB3 0.01 -0.00 0.04 -0.04 1.80 1.81 1xktA1 ARG 2413 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 1xktA1 ARG 2413 HG3 0.01 0.11 0.14 -0.04 1.67 1.90 1xktA1 ARG 2413 HD2 0.01 0.05 0.03 -0.04 3.22 3.27 1xktA1 ARG 2413 HD3 0.01 -0.03 0.04 -0.04 3.22 3.19 1xktA1 GLN 2414 H 0.02 0.10 -0.14 -0.55 8.47 7.90 1xktA1 GLN 2414 HA 0.04 0.11 0.45 -0.75 4.36 4.20 1xktA1 GLN 2414 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 1xktA1 GLN 2414 HB3 0.02 0.05 0.01 -0.04 2.02 2.05 1xktA1 GLN 2414 HG2 0.01 -0.04 0.04 -0.04 2.40 2.38 1xktA1 GLN 2414 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 1xktA1 GLN 2414 HE21 0.01 0.03 -0.04 -0.04 6.97 6.94 1xktA1 GLN 2414 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 1xktA1 GLU 2415 H 0.05 0.11 -0.26 -0.55 8.60 7.95 1xktA1 GLU 2415 HA 0.12 0.12 0.58 -0.75 4.29 4.36 1xktA1 GLU 2415 HB2 0.07 0.08 0.17 -0.04 2.09 2.37 1xktA1 GLU 2415 HB3 0.11 0.04 0.03 -0.04 1.99 2.13 1xktA1 GLU 2415 HG2 0.05 0.12 0.09 -0.04 2.34 2.56 1xktA1 GLU 2415 HG3 0.04 -0.13 0.05 -0.04 2.34 2.26 1xktA1 LEU 2416 H 0.04 0.52 -0.02 -0.55 8.37 8.37 1xktA1 LEU 2416 HA 0.04 0.05 0.38 -0.75 4.35 4.06 1xktA1 LEU 2416 HB2 -0.00 0.06 0.13 -0.04 1.64 1.78 1xktA1 LEU 2416 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 1xktA1 LEU 2416 HG -0.00 0.05 -0.06 -0.04 1.64 1.58 1xktA1 LEU 2416 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 1xktA1 LEU 2416 HD23 -0.28 -0.00 -0.04 -0.04 0.89 0.52 1xktA1 SER 2417 H 0.02 0.55 -0.23 -0.55 8.46 8.25 1xktA1 SER 2417 HA -0.04 -0.00 0.35 -0.75 4.49 4.03 1xktA1 SER 2417 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 1xktA1 SER 2417 HB3 0.05 0.07 0.13 -0.04 3.93 4.14 1xktA1 PHE 2418 H 0.17 0.41 -0.27 -0.55 8.34 8.10 1xktA1 PHE 2418 HA -0.01 -0.02 0.48 -0.75 4.62 4.32 1xktA1 PHE 2418 HB2 0.01 -0.02 0.16 -0.04 3.15 3.26 1xktA1 PHE 2418 HB3 0.01 0.12 0.25 -0.04 3.06 3.39 1xktA1 PHE 2418 HD2 0.02 0.01 -0.03 -0.04 7.28 7.24 1xktA1 PHE 2418 HE2 0.02 0.15 -0.07 -0.04 7.38 7.44 1xktA1 PHE 2418 HZ 0.02 0.12 -0.62 -0.04 7.32 6.80 1xktA1 ALA 2419 H 0.08 0.80 0.03 -0.55 8.40 8.76 1xktA1 ALA 2419 HA -0.14 0.05 0.43 -0.75 4.34 3.93 1xktA1 ALA 2419 HB3 0.16 0.00 0.15 -0.04 1.41 1.68 1xktA1 ALA 2420 H -0.47 0.79 0.03 -0.55 8.40 8.20 1xktA1 ALA 2420 HA -1.63 -0.01 0.31 -0.75 4.34 2.26 1xktA1 ALA 2420 HB3 -0.46 -0.00 0.07 -0.04 1.41 0.98 1xktA1 ARG 2421 H -0.26 0.47 -0.24 -0.55 8.46 7.88 1xktA1 ARG 2421 HA -0.22 -0.04 0.46 -0.75 4.34 3.78 1xktA1 ARG 2421 HB2 -0.11 -0.01 0.12 -0.04 1.90 1.86 1xktA1 ARG 2421 HB3 -0.13 0.14 0.18 -0.04 1.80 1.95 1xktA1 ARG 2421 HG2 0.12 0.03 -0.19 -0.04 1.67 1.59 1xktA1 ARG 2421 HG3 -0.14 -0.11 0.01 -0.04 1.67 1.38 1xktA1 ARG 2421 HD2 0.04 -0.09 -0.03 -0.04 3.22 3.10 1xktA1 ARG 2421 HD3 0.07 0.08 -0.01 -0.04 3.22 3.32 1xktA1 SER 2422 H -0.40 0.72 0.01 -0.55 8.46 8.25 1xktA1 SER 2422 HA 0.03 -0.05 0.41 -0.75 4.49 4.12 1xktA1 SER 2422 HB2 -0.23 -0.04 0.01 -0.04 3.95 3.64 1xktA1 SER 2422 HB3 -0.79 -0.01 0.07 -0.04 3.93 3.16 1xktA1 PHE 2423 H -0.12 0.67 -0.26 -0.55 8.34 8.08 1xktA1 PHE 2423 HA -0.13 0.05 0.38 -0.75 4.62 4.17 1xktA1 PHE 2423 HB2 -0.15 0.09 0.03 -0.04 3.15 3.08 1xktA1 PHE 2423 HB3 -0.27 0.14 0.11 -0.04 3.06 3.00 1xktA1 PHE 2423 HD2 0.08 0.02 -0.17 -0.04 7.28 7.17 1xktA1 PHE 2423 HE2 0.14 -0.01 -0.02 -0.04 7.38 7.45 1xktA1 PHE 2423 HZ -0.10 -0.02 -0.03 -0.04 7.32 7.13 1xktA1 TYR 2424 H 0.01 0.43 -0.17 -0.55 8.29 8.02 1xktA1 TYR 2424 HA -0.20 -0.01 0.40 -0.75 4.56 4.00 1xktA1 TYR 2424 HB2 -0.12 -0.02 0.14 -0.04 3.06 3.01 1xktA1 TYR 2424 HB3 -0.39 0.19 0.21 -0.04 2.98 2.95 1xktA1 TYR 2424 HD2 -0.48 0.05 -0.03 -0.04 7.15 6.65 1xktA1 TYR 2424 HE2 -0.03 -0.02 -0.13 -0.04 6.85 6.63 1xktA1 TYR 2425 H -0.26 0.45 -0.10 -0.55 8.29 7.82 1xktA1 TYR 2425 HA -0.41 -0.03 0.44 -0.75 4.56 3.80 1xktA1 TYR 2425 HB2 -0.13 0.10 0.14 -0.04 3.06 3.14 1xktA1 TYR 2425 HB3 -0.11 0.02 0.00 -0.04 2.98 2.86 1xktA1 TYR 2425 HD2 -0.09 0.01 -0.07 -0.04 7.15 6.96 1xktA1 TYR 2425 HE2 0.09 -0.04 -0.04 -0.04 6.85 6.81 1xktA1 LYS 2426 H -0.17 0.69 -0.22 -0.55 8.42 8.17 1xktA1 LYS 2426 HA 0.01 -0.00 0.43 -0.75 4.32 4.00 1xktA1 LYS 2426 HB2 -0.41 0.15 0.18 -0.04 1.87 1.75 1xktA1 LYS 2426 HB3 -0.61 -0.11 -0.01 -0.04 1.79 1.02 1xktA1 LYS 2426 HG2 -0.07 -0.09 -0.03 -0.04 1.46 1.23 1xktA1 LYS 2426 HG3 -0.10 0.10 0.00 -0.04 1.46 1.42 1xktA1 LYS 2426 HD2 -0.21 -0.03 -0.04 -0.04 1.69 1.37 1xktA1 LYS 2426 HD3 -0.36 -0.03 0.05 -0.04 1.68 1.29 1xktA1 LYS 2426 HE2 -0.08 -0.09 -0.09 -0.04 2.99 2.68 1xktA1 LYS 2426 HE3 -0.10 -0.07 -0.16 -0.04 2.99 2.62 1xktA1 LEU 2427 H -0.41 0.53 -0.10 -0.55 8.37 7.85 1xktA1 LEU 2427 HA -0.15 -0.01 0.45 -0.75 4.35 3.89 1xktA1 LEU 2427 HB2 -0.39 0.15 0.22 -0.04 1.64 1.59 1xktA1 LEU 2427 HB3 -0.21 -0.04 -0.04 -0.04 1.64 1.31 1xktA1 LEU 2427 HG -0.90 0.09 0.05 -0.04 1.64 0.84 1xktA1 LEU 2427 HD13 -0.21 -0.02 -0.00 -0.04 0.93 0.66 1xktA1 LEU 2427 HD23 -0.22 -0.02 0.03 -0.04 0.89 0.64 1xktA1 ARG 2428 H -0.37 0.56 -0.08 -0.55 8.46 8.02 1xktA1 ARG 2428 HA -0.14 0.00 0.36 -0.75 4.34 3.82 1xktA1 ARG 2428 HB2 -0.56 -0.03 0.10 -0.04 1.90 1.38 1xktA1 ARG 2428 HB3 -0.24 0.12 0.17 -0.04 1.80 1.81 1xktA1 ARG 2428 HG2 -0.05 0.07 -0.20 -0.04 1.67 1.45 1xktA1 ARG 2428 HG3 -0.07 -0.04 0.01 -0.04 1.67 1.53 1xktA1 ARG 2428 HD2 -0.03 -0.08 -0.01 -0.04 3.22 3.06 1xktA1 ARG 2428 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.20 1xktA1 ALA 2429 H -0.07 0.62 -0.14 -0.55 8.40 8.26 1xktA1 ALA 2429 HA -0.00 0.02 0.25 -0.75 4.34 3.86 1xktA1 ALA 2429 HB3 -0.00 0.00 -0.04 -0.04 1.41 1.34 1xktA1 ALA 2430 H 0.02 0.48 -0.34 -0.55 8.40 8.01 1xktA1 ALA 2430 HA -0.07 -0.02 0.58 -0.75 4.34 4.08 1xktA1 ALA 2430 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 1xktA1 GLU 2431 H -0.03 0.80 0.23 -0.55 8.60 9.05 1xktA1 GLU 2431 HA -0.02 0.06 0.54 -0.75 4.29 4.11 1xktA1 GLU 2431 HB2 -0.04 0.06 0.81 -0.04 2.09 2.87 1xktA1 GLU 2431 HB3 -0.03 -0.07 2.40 -0.04 1.99 4.24 1xktA1 GLU 2431 HG2 -0.06 -0.03 0.15 -0.04 2.34 2.36 1xktA1 GLU 2431 HG3 -0.07 -0.08 -0.09 -0.04 2.34 2.06 1xktA1 GLN 2432 H 0.03 0.04 -1.31 -0.55 8.47 6.68 1xktA1 GLN 2432 HA 0.01 0.06 0.60 -0.75 4.36 4.29 1xktA1 GLN 2432 HB2 0.00 -0.02 -0.22 -0.04 2.15 1.88 1xktA1 GLN 2432 HB3 0.03 0.12 -0.07 -0.04 2.02 2.06 1xktA1 GLN 2432 HG2 0.06 -0.05 0.04 -0.04 2.40 2.40 1xktA1 GLN 2432 HG3 0.02 -0.05 0.07 -0.04 2.39 2.40 1xktA1 GLN 2432 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 1xktA1 GLN 2432 HE22 0.05 -0.05 0.02 -0.04 7.69 7.67 1xktA1 TYR 2433 H 0.11 0.38 0.13 -0.55 8.29 8.36 1xktA1 TYR 2433 HA 0.03 -0.01 0.70 -0.75 4.56 4.53 1xktA1 TYR 2433 HB2 -0.10 0.00 0.24 -0.04 3.06 3.17 1xktA1 TYR 2433 HB3 -0.10 0.20 0.28 -0.04 2.98 3.32 1xktA1 TYR 2433 HD2 -0.21 0.05 0.02 -0.04 7.15 6.96 1xktA1 TYR 2433 HE2 -0.33 -0.03 -0.05 -0.04 6.85 6.39 1xktA1 THR 2434 H -0.49 0.13 0.03 -0.55 8.28 7.40 1xktA1 THR 2434 HA -0.41 0.12 0.52 -0.75 4.39 3.86 1xktA1 THR 2434 HB -0.13 0.05 -0.00 -0.04 4.32 4.20 1xktA1 THR 2434 HG23 -0.09 0.02 -0.19 -0.04 1.22 0.92 1xktA1 PRO 2435 HA -0.06 -0.11 0.40 -0.51 4.44 4.16 1xktA1 PRO 2435 HB2 0.02 0.10 -0.01 -0.04 2.28 2.34 1xktA1 PRO 2435 HB3 0.31 0.06 0.07 -0.04 2.02 2.42 1xktA1 PRO 2435 HG2 -0.21 0.03 0.03 -0.04 2.03 1.84 1xktA1 PRO 2435 HG3 -0.07 -0.02 0.05 -0.04 2.03 1.95 1xktA1 PRO 2435 HD2 -0.25 0.14 0.10 -0.04 3.68 3.62 1xktA1 PRO 2435 HD3 -0.61 0.15 0.07 -0.04 3.65 3.23 1xktA1 LYS 2436 H 0.14 0.01 0.18 -0.55 8.42 8.20 1xktA1 LYS 2436 HA 0.05 0.12 0.57 -0.75 4.32 4.30 1xktA1 LYS 2436 HB2 0.14 -0.06 0.20 -0.04 1.87 2.10 1xktA1 LYS 2436 HB3 0.07 0.02 0.01 -0.04 1.79 1.86 1xktA1 LYS 2436 HG2 0.06 -0.03 0.04 -0.04 1.46 1.50 1xktA1 LYS 2436 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 1xktA1 LYS 2436 HD2 0.15 0.16 -0.01 -0.04 1.69 1.95 1xktA1 LYS 2436 HD3 0.37 -0.07 0.05 -0.04 1.68 1.98 1xktA1 LYS 2436 HE2 -0.07 0.02 0.02 -0.04 2.99 2.92 1xktA1 LYS 2436 HE3 -0.29 -0.01 0.02 -0.04 2.99 2.67 1xktA1 ALA 2437 H 0.10 0.03 0.04 -0.55 8.40 8.02 1xktA1 ALA 2437 HA 0.07 0.24 0.86 -0.75 4.34 4.76 1xktA1 ALA 2437 HB3 0.11 -0.02 0.04 -0.04 1.41 1.50 1xktA1 LYS 2438 H 0.09 0.08 0.12 -0.55 8.42 8.15 1xktA1 LYS 2438 HA 0.03 0.33 0.70 -0.75 4.32 4.63 1xktA1 LYS 2438 HB2 -0.17 -0.08 0.04 -0.04 1.87 1.62 1xktA1 LYS 2438 HB3 -0.36 0.02 -0.16 -0.04 1.79 1.25 1xktA1 LYS 2438 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.33 1xktA1 LYS 2438 HG3 -0.05 -0.01 -0.10 -0.04 1.46 1.26 1xktA1 LYS 2438 HD2 -0.02 0.08 -0.20 -0.04 1.69 1.51 1xktA1 LYS 2438 HD3 0.02 -0.00 -0.20 -0.04 1.68 1.45 1xktA1 LYS 2438 HE2 -0.01 0.24 0.10 -0.04 2.99 3.28 1xktA1 LYS 2438 HE3 -0.00 -0.11 -0.04 -0.04 2.99 2.80 1xktA1 TYR 2439 H 0.10 0.72 0.39 -0.55 8.29 8.95 1xktA1 TYR 2439 HA -0.06 0.11 0.79 -0.75 4.56 4.65 1xktA1 TYR 2439 HB2 -0.17 0.06 0.07 -0.04 3.06 2.97 1xktA1 TYR 2439 HB3 0.01 -0.01 0.15 -0.04 2.98 3.09 1xktA1 TYR 2439 HD2 -0.09 0.05 -0.08 -0.04 7.15 6.99 1xktA1 TYR 2439 HE2 -0.08 0.17 -0.28 -0.04 6.85 6.62 1xktA1 TYR 2440 H -0.14 0.25 0.17 -0.55 8.29 8.02 1xktA1 TYR 2440 HA -0.11 -0.07 0.77 -0.75 4.56 4.40 1xktA1 TYR 2440 HB2 -0.15 0.07 0.06 -0.04 3.06 2.99 1xktA1 TYR 2440 HB3 -0.10 0.00 0.12 -0.04 2.98 2.97 1xktA1 TYR 2440 HD2 -0.04 0.02 0.01 -0.04 7.15 7.09 1xktA1 TYR 2440 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1xktA1 GLY 2441 H -1.34 -0.02 -0.16 -0.55 8.43 6.36 1xktA1 GLY 2441 HA2 -0.22 0.14 0.56 -0.51 4.01 3.97 1xktA1 GLY 2441 HA3 -0.66 0.10 0.27 -0.51 4.01 3.21 1xktA1 ASN 2442 H -0.03 0.19 0.17 -0.55 8.53 8.32 1xktA1 ASN 2442 HA 0.01 0.21 0.70 -0.75 4.76 4.93 1xktA1 ASN 2442 HB2 -0.01 0.02 0.17 -0.04 2.88 3.02 1xktA1 ASN 2442 HB3 -0.02 0.02 0.00 -0.04 2.79 2.75 1xktA1 ASN 2442 HD21 0.00 -0.02 0.03 -0.04 7.03 7.01 1xktA1 ASN 2442 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 1xktA1 VAL 2443 H 0.05 0.55 0.33 -0.55 8.24 8.63 1xktA1 VAL 2443 HA -0.00 0.26 1.02 -0.75 4.13 4.65 1xktA1 VAL 2443 HB 0.09 -0.04 -0.03 -0.04 2.12 2.11 1xktA1 VAL 2443 HG13 0.28 0.05 -0.20 -0.04 0.97 1.06 1xktA1 VAL 2443 HG23 0.08 0.00 -0.06 -0.04 0.95 0.93 1xktA1 MET 2444 H -0.13 0.61 0.33 -0.55 8.47 8.74 1xktA1 MET 2444 HA 0.00 0.27 1.11 -0.75 4.52 5.15 1xktA1 MET 2444 HB2 -0.20 0.02 -0.08 -0.04 2.15 1.85 1xktA1 MET 2444 HB3 -0.38 -0.03 0.18 -0.04 2.03 1.76 1xktA1 MET 2444 HG2 0.05 -0.12 -0.29 -0.04 2.63 2.22 1xktA1 MET 2444 HG3 0.12 0.16 -0.01 -0.04 2.56 2.79 1xktA1 MET 2444 HE3 -0.10 0.01 -0.09 -0.04 2.10 1.88 1xktA1 LEU 2445 H 0.04 0.39 0.09 -0.55 8.37 8.35 1xktA1 LEU 2445 HA 0.07 0.15 0.85 -0.75 4.35 4.67 1xktA1 LEU 2445 HB2 0.00 0.02 -0.03 -0.04 1.64 1.59 1xktA1 LEU 2445 HB3 -0.03 -0.05 0.12 -0.04 1.64 1.64 1xktA1 LEU 2445 HG 0.00 0.09 -0.11 -0.04 1.64 1.58 1xktA1 LEU 2445 HD13 -0.38 0.00 -0.33 -0.04 0.93 0.18 1xktA1 LEU 2445 HD23 -0.12 -0.00 -0.36 -0.04 0.89 0.37 1xktA1 LEU 2446 H 0.19 0.53 0.27 -0.55 8.37 8.81 1xktA1 LEU 2446 HA 0.16 0.19 0.86 -0.75 4.35 4.80 1xktA1 LEU 2446 HB2 0.45 -0.04 0.15 -0.04 1.64 2.17 1xktA1 LEU 2446 HB3 0.21 -0.00 0.03 -0.04 1.64 1.83 1xktA1 LEU 2446 HG 0.10 0.01 -0.09 -0.04 1.64 1.62 1xktA1 LEU 2446 HD13 0.29 -0.02 -0.20 -0.04 0.93 0.96 1xktA1 LEU 2446 HD23 0.23 0.00 -0.07 -0.04 0.89 1.00 1xktA1 ARG 2447 H 0.03 0.53 0.16 -0.55 8.46 8.64 1xktA1 ARG 2447 HA 0.08 -0.04 0.62 -0.75 4.34 4.25 1xktA1 ARG 2447 HB2 -0.38 -0.05 -0.10 -0.04 1.90 1.33 1xktA1 ARG 2447 HB3 -0.11 0.07 -0.04 -0.04 1.80 1.68 1xktA1 ARG 2447 HG2 -0.04 0.37 -0.15 -0.04 1.67 1.81 1xktA1 ARG 2447 HG3 -0.05 -0.16 0.05 -0.04 1.67 1.46 1xktA1 ARG 2447 HD2 -0.34 -0.04 -0.06 -0.04 3.22 2.73 1xktA1 ARG 2447 HD3 -0.73 -0.07 -0.15 -0.04 3.22 2.23 1xktA1 ALA 2448 H 0.19 0.05 0.12 -0.55 8.40 8.21 1xktA1 ALA 2448 HA 0.10 0.14 0.48 -0.75 4.34 4.31 1xktA1 ALA 2448 HB3 0.19 0.01 -0.10 -0.04 1.41 1.48 1xktA1 LYS 2449 H 0.06 0.41 0.31 -0.55 8.42 8.65 1xktA1 LYS 2449 HA 0.04 0.06 0.50 -0.75 4.32 4.16 1xktA1 LYS 2449 HB2 0.04 0.17 -0.03 -0.04 1.87 2.01 1xktA1 LYS 2449 HB3 0.04 -0.21 0.23 -0.04 1.79 1.81 1xktA1 LYS 2449 HG2 0.03 -0.05 -0.14 -0.04 1.46 1.26 1xktA1 LYS 2449 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 1xktA1 LYS 2449 HD2 0.02 0.05 -0.08 -0.04 1.69 1.64 1xktA1 LYS 2449 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 1xktA1 LYS 2449 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1xktA1 LYS 2449 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1xktA1 THR 2450 H 0.06 0.52 0.16 -0.55 8.28 8.47 1xktA1 THR 2450 HA 0.05 0.13 0.74 -0.75 4.39 4.55 1xktA1 THR 2450 HB 0.06 -0.10 -0.03 -0.04 4.32 4.21 1xktA1 THR 2450 HG23 0.04 0.00 -0.03 -0.04 1.22 1.19 1xktA1 GLY 2451 H 0.05 0.18 0.08 -0.55 8.43 8.21 1xktA1 GLY 2451 HA2 0.10 0.17 0.54 -0.51 4.01 4.31 1xktA1 GLY 2451 HA3 0.07 0.09 0.19 -0.51 4.01 3.86 1xktA1 LEU 2458 HA 0.06 -0.06 0.18 -0.75 4.35 3.77 1xktA1 LEU 2458 HB2 0.01 0.03 -0.05 -0.04 1.64 1.59 1xktA1 LEU 2458 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 1xktA1 LEU 2458 HG 0.00 0.02 -0.03 -0.04 1.64 1.59 1xktA1 LEU 2458 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 1xktA1 LEU 2458 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.81 1xktA1 GLY 2459 H 0.03 0.26 0.06 -0.55 8.43 8.23 1xktA1 GLY 2459 HA2 0.02 0.19 0.83 -0.51 4.01 4.54 1xktA1 GLY 2459 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 1xktA1 ALA 2460 H 0.00 0.30 0.13 -0.55 8.40 8.28 1xktA1 ALA 2460 HA -0.16 0.05 0.26 -0.75 4.34 3.73 1xktA1 ALA 2460 HB3 -0.05 0.05 0.03 -0.04 1.41 1.40 1xktA1 ASP 2461 H -0.05 -0.42 -0.56 -0.55 8.40 6.83 1xktA1 ASP 2461 HA -0.09 0.21 0.57 -0.75 4.63 4.57 1xktA1 ASP 2461 HB2 -0.03 0.28 -0.18 -0.04 2.71 2.75 1xktA1 ASP 2461 HB3 -0.00 -0.12 -0.09 -0.04 2.70 2.45 1xktA1 TYR 2462 H 0.14 -0.17 -0.17 -0.55 8.29 7.54 1xktA1 TYR 2462 HA -0.10 0.10 0.19 -0.75 4.56 3.99 1xktA1 TYR 2462 HB2 -0.05 0.20 -0.26 -0.04 3.06 2.90 1xktA1 TYR 2462 HB3 -0.06 -0.06 0.03 -0.04 2.98 2.86 1xktA1 TYR 2462 HD2 -0.11 -0.00 -0.19 -0.04 7.15 6.81 1xktA1 TYR 2462 HE2 -0.15 -0.02 -0.18 -0.04 6.85 6.46 1xktA1 ASN 2463 H 0.05 -0.02 -0.41 -0.55 8.53 7.61 1xktA1 ASN 2463 HA 0.00 0.00 0.19 -0.75 4.76 4.21 1xktA1 ASN 2463 HB2 0.00 0.03 -0.33 -0.04 2.88 2.53 1xktA1 ASN 2463 HB3 -0.02 0.13 0.06 -0.04 2.79 2.92 1xktA1 ASN 2463 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.98 1xktA1 ASN 2463 HD22 -0.04 0.03 -0.04 -0.04 7.74 7.65 1xktA1 LEU 2464 H 0.02 0.55 -0.51 -0.55 8.37 7.88 1xktA1 LEU 2464 HA -0.05 0.07 0.32 -0.75 4.35 3.93 1xktA1 LEU 2464 HB2 0.01 0.01 0.10 -0.04 1.64 1.72 1xktA1 LEU 2464 HB3 0.03 0.02 -0.09 -0.04 1.64 1.56 1xktA1 LEU 2464 HG 0.03 0.06 -0.01 -0.04 1.64 1.68 1xktA1 LEU 2464 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.81 1xktA1 LEU 2464 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 1xktA1 SER 2465 H -0.00 0.05 -0.19 -0.55 8.46 7.77 1xktA1 SER 2465 HA 0.01 0.17 0.33 -0.75 4.49 4.24 1xktA1 SER 2465 HB2 -0.00 0.09 0.04 -0.04 3.95 4.04 1xktA1 SER 2465 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 1xktA1 GLN 2466 H -0.02 0.18 -0.60 -0.55 8.47 7.49 1xktA1 GLN 2466 HA -0.02 0.02 0.39 -0.75 4.36 4.00 1xktA1 GLN 2466 HB2 -0.02 -0.14 0.07 -0.04 2.15 2.01 1xktA1 GLN 2466 HB3 -0.04 0.28 0.09 -0.04 2.02 2.31 1xktA1 GLN 2466 HG2 -0.04 -0.03 -0.03 -0.04 2.40 2.26 1xktA1 GLN 2466 HG3 -0.04 0.05 -0.13 -0.04 2.39 2.24 1xktA1 GLN 2466 HE21 -0.02 -0.04 -0.00 -0.04 6.97 6.88 1xktA1 GLN 2466 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.61 1xktA1 VAL 2467 H -0.02 0.50 -0.19 -0.55 8.24 7.99 1xktA1 VAL 2467 HA 0.01 0.23 1.00 -0.75 4.13 4.62 1xktA1 VAL 2467 HB 0.17 -0.05 0.12 -0.04 2.12 2.31 1xktA1 VAL 2467 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 1xktA1 VAL 2467 HG23 -0.21 -0.00 0.00 -0.04 0.95 0.70 1xktA1 CYS 2468 H 0.03 0.25 0.05 -0.55 8.50 8.29 1xktA1 CYS 2468 HA 0.06 0.13 1.10 -0.75 4.58 5.11 1xktA1 CYS 2468 HB2 0.06 -0.05 -0.15 -0.04 2.97 2.78 1xktA1 CYS 2468 HB3 0.10 0.06 -0.05 -0.04 2.97 3.04 1xktA1 ASP 2469 H -0.17 0.49 0.29 -0.55 8.40 8.46 1xktA1 ASP 2469 HA -0.06 0.18 0.91 -0.75 4.63 4.90 1xktA1 ASP 2469 HB2 -0.44 -0.04 0.01 -0.04 2.71 2.20 1xktA1 ASP 2469 HB3 -0.03 -0.04 -0.01 -0.04 2.70 2.58 1xktA1 GLY 2470 H -0.09 0.08 0.18 -0.55 8.43 8.04 1xktA1 GLY 2470 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1xktA1 GLY 2470 HA3 -0.02 0.18 0.17 -0.51 4.01 3.82 1xktA1 LYS 2471 H 0.00 0.09 0.06 -0.55 8.42 8.01 1xktA1 LYS 2471 HA 0.01 0.06 0.44 -0.75 4.32 4.07 1xktA1 LYS 2471 HB2 0.00 -0.04 0.11 -0.04 1.87 1.91 1xktA1 LYS 2471 HB3 0.01 0.01 -0.02 -0.04 1.79 1.74 1xktA1 LYS 2471 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 1xktA1 LYS 2471 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 1xktA1 LYS 2471 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 1xktA1 LYS 2471 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1xktA1 LYS 2471 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1xktA1 LYS 2471 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1xktA1 VAL 2472 H 0.01 0.20 0.14 -0.55 8.24 8.04 1xktA1 VAL 2472 HA 0.03 0.27 0.94 -0.75 4.13 4.61 1xktA1 VAL 2472 HB 0.01 -0.01 0.16 -0.04 2.12 2.24 1xktA1 VAL 2472 HG13 0.01 -0.05 -0.17 -0.04 0.97 0.72 1xktA1 VAL 2472 HG23 0.04 0.05 -0.26 -0.04 0.95 0.74 1xktA1 SER 2473 H 0.02 0.59 0.23 -0.55 8.46 8.75 1xktA1 SER 2473 HA -0.01 0.17 1.06 -0.75 4.49 4.95 1xktA1 SER 2473 HB2 0.01 0.01 -0.04 -0.04 3.95 3.88 1xktA1 SER 2473 HB3 0.01 -0.00 -0.07 -0.04 3.93 3.83 1xktA1 VAL 2474 H -0.04 0.22 0.17 -0.55 8.24 8.03 1xktA1 VAL 2474 HA 0.09 0.23 1.24 -0.75 4.13 4.94 1xktA1 VAL 2474 HB -0.06 -0.05 0.05 -0.04 2.12 2.02 1xktA1 VAL 2474 HG13 -0.05 0.03 0.04 -0.04 0.97 0.95 1xktA1 VAL 2474 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.67 1xktA1 HIS 2475 H 0.27 0.39 0.23 -0.55 8.41 8.76 1xktA1 HIS 2475 HA 0.01 0.14 0.86 -0.75 4.63 4.89 1xktA1 HIS 2475 HB2 0.06 -0.04 0.02 -0.04 3.26 3.26 1xktA1 HIS 2475 HB3 0.04 0.02 -0.09 -0.04 3.20 3.14 1xktA1 HIS 2475 HD2 0.04 -0.00 -0.07 -0.04 6.97 6.89 1xktA1 HIS 2475 HE1 0.02 0.02 -0.16 -0.04 7.75 7.59 1xktA1 VAL 2476 H 0.05 0.16 0.12 -0.55 8.24 8.02 1xktA1 VAL 2476 HA 0.04 0.22 0.78 -0.75 4.13 4.41 1xktA1 VAL 2476 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 1xktA1 VAL 2476 HG13 0.02 0.01 -0.26 -0.04 0.97 0.70 1xktA1 VAL 2476 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 1xktA1 ILE 2477 H 0.07 1.00 0.25 -0.55 8.25 9.02 1xktA1 ILE 2477 HA 0.05 0.11 0.76 -0.75 4.18 4.34 1xktA1 ILE 2477 HB 0.06 -0.04 -0.11 -0.04 1.89 1.75 1xktA1 ILE 2477 HG12 0.10 0.14 -0.19 -0.04 1.49 1.49 1xktA1 ILE 2477 HG13 0.07 -0.01 -0.17 -0.04 1.21 1.07 1xktA1 ILE 2477 HG23 0.01 0.01 0.08 -0.04 0.93 0.99 1xktA1 ILE 2477 HD13 0.07 -0.00 -0.28 -0.04 0.88 0.63 1xktA1 GLU 2478 H 0.03 0.14 0.21 -0.55 8.60 8.43 1xktA1 GLU 2478 HA 0.03 0.02 0.55 -0.75 4.29 4.13 1xktA1 GLU 2478 HB2 0.01 -0.00 0.15 -0.04 2.09 2.21 1xktA1 GLU 2478 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 1xktA1 GLU 2478 HG2 0.02 0.05 0.02 -0.04 2.34 2.38 1xktA1 GLU 2478 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 1xktA1 GLY 2479 H 0.03 0.11 0.30 -0.55 8.43 8.33 1xktA1 GLY 2479 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 1xktA1 GLY 2479 HA3 0.03 0.22 0.89 -0.51 4.01 4.64 1xktA1 ASP 2480 H 0.06 0.04 0.20 -0.55 8.40 8.14 1xktA1 ASP 2480 HA 0.11 0.44 0.94 -0.75 4.63 5.37 1xktA1 ASP 2480 HB2 0.12 0.08 0.22 -0.04 2.71 3.09 1xktA1 ASP 2480 HB3 0.07 0.02 0.09 -0.04 2.70 2.85 1xktA1 HIS 2481 H 0.25 0.26 0.20 -0.55 8.41 8.58 1xktA1 HIS 2481 HA 0.22 0.10 0.34 -0.75 4.63 4.53 1xktA1 HIS 2481 HB2 0.18 0.06 0.21 -0.04 3.26 3.66 1xktA1 HIS 2481 HB3 0.12 -0.03 0.12 -0.04 3.20 3.37 1xktA1 HIS 2481 HD2 0.06 -0.02 -0.05 -0.04 6.97 6.91 1xktA1 HIS 2481 HE1 0.04 0.31 0.27 -0.04 7.75 8.32 1xktA1 ARG 2482 H 0.13 -0.04 -0.25 -0.55 8.46 7.75 1xktA1 ARG 2482 HA 0.05 0.26 0.89 -0.75 4.34 4.79 1xktA1 ARG 2482 HB2 0.07 -0.06 0.06 -0.04 1.90 1.93 1xktA1 ARG 2482 HB3 0.03 0.06 -0.00 -0.04 1.80 1.84 1xktA1 ARG 2482 HG2 0.19 -0.07 -0.10 -0.04 1.67 1.65 1xktA1 ARG 2482 HG3 0.09 0.05 -0.00 -0.04 1.67 1.77 1xktA1 ARG 2482 HD2 0.08 0.03 0.01 -0.04 3.22 3.30 1xktA1 ARG 2482 HD3 0.14 0.04 0.05 -0.04 3.22 3.42 1xktA1 THR 2483 H 0.04 -0.03 0.00 -0.55 8.28 7.74 1xktA1 THR 2483 HA -0.03 0.17 0.60 -0.75 4.39 4.38 1xktA1 THR 2483 HB -0.00 0.09 0.11 -0.04 4.32 4.48 1xktA1 THR 2483 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1xktA1 LEU 2484 H 0.02 0.42 -0.16 -0.55 8.37 8.10 1xktA1 LEU 2484 HA -0.00 0.17 0.26 -0.75 4.35 4.02 1xktA1 LEU 2484 HB2 0.07 0.01 -0.18 -0.04 1.64 1.49 1xktA1 LEU 2484 HB3 0.02 0.04 -0.13 -0.04 1.64 1.53 1xktA1 LEU 2484 HG 0.02 -0.03 -0.26 -0.04 1.64 1.33 1xktA1 LEU 2484 HD13 0.16 0.04 -0.30 -0.04 0.93 0.79 1xktA1 LEU 2484 HD23 -0.06 0.03 -0.39 -0.04 0.89 0.42 1xktA1 LEU 2485 H -0.17 0.16 -0.47 -0.55 8.37 7.35 1xktA1 LEU 2485 HA -0.21 0.12 0.48 -0.75 4.35 3.98 1xktA1 LEU 2485 HB2 -0.40 0.03 -0.01 -0.04 1.64 1.22 1xktA1 LEU 2485 HB3 -0.27 0.04 0.13 -0.04 1.64 1.49 1xktA1 LEU 2485 HG -0.45 -0.03 -0.14 -0.04 1.64 0.98 1xktA1 LEU 2485 HD13 -0.60 0.00 -0.10 -0.04 0.93 0.19 1xktA1 LEU 2485 HD23 -0.65 0.00 -0.05 -0.04 0.89 0.15 1xktA1 GLU 2486 H -0.08 0.83 -0.49 -0.55 8.60 8.31 1xktA1 GLU 2486 HA -0.07 0.21 0.76 -0.75 4.29 4.43 1xktA1 GLU 2486 HB2 -0.07 0.02 -0.05 -0.04 2.09 1.95 1xktA1 GLU 2486 HB3 -0.04 -0.02 0.14 -0.04 1.99 2.03 1xktA1 GLU 2486 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.27 1xktA1 GLU 2486 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.32 1xktA1 SER 2488 HA -0.01 0.08 32.77 -0.75 4.49 36.58 1xktA1 SER 2488 HB2 -0.01 0.06 0.21 -0.04 3.95 4.17 1xktA1 SER 2488 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.91 1xktA1 GLY 2489 H -0.01 0.38 0.79 -0.55 8.43 9.04 1xktA1 GLY 2489 HA2 -0.00 -0.12 0.57 -0.51 4.01 3.95 1xktA1 GLY 2489 HA3 -0.01 0.26 0.50 -0.51 4.01 4.25 1xktA1 LEU 2490 H -0.04 0.16 -0.55 -0.55 8.37 7.39 1xktA1 LEU 2490 HA -0.10 0.10 0.34 -0.75 4.35 3.93 1xktA1 LEU 2490 HB2 -0.08 0.05 -0.44 -0.04 1.64 1.12 1xktA1 LEU 2490 HB3 -0.04 -0.09 -0.09 -0.04 1.64 1.38 1xktA1 LEU 2490 HG -0.05 0.02 -0.35 -0.04 1.64 1.23 1xktA1 LEU 2490 HD13 -0.11 0.03 -0.06 -0.04 0.93 0.76 1xktA1 LEU 2490 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 1xktA1 GLU 2491 H -0.02 0.24 -0.31 -0.55 8.60 7.96 1xktA1 GLU 2491 HA -0.00 0.07 0.32 -0.75 4.29 3.92 1xktA1 GLU 2491 HB2 -0.00 0.13 0.07 -0.04 2.09 2.25 1xktA1 GLU 2491 HB3 0.00 -0.00 0.00 -0.04 1.99 1.95 1xktA1 GLU 2491 HG2 -0.01 -0.09 0.02 -0.04 2.34 2.22 1xktA1 GLU 2491 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36 1xktA1 SER 2492 H -0.00 0.27 -0.34 -0.55 8.46 7.84 1xktA1 SER 2492 HA 0.02 0.03 0.36 -0.75 4.49 4.15 1xktA1 SER 2492 HB2 0.01 0.14 0.09 -0.04 3.95 4.15 1xktA1 SER 2492 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 1xktA1 ILE 2493 H -0.03 0.48 -0.14 -0.55 8.25 8.01 1xktA1 ILE 2493 HA -0.01 -0.02 0.36 -0.75 4.18 3.75 1xktA1 ILE 2493 HB -0.12 0.13 0.14 -0.04 1.89 2.00 1xktA1 ILE 2493 HG12 -0.00 -0.08 -0.05 -0.04 1.49 1.32 1xktA1 ILE 2493 HG13 -0.03 0.10 0.03 -0.04 1.21 1.27 1xktA1 ILE 2493 HG23 -0.20 -0.02 -0.21 -0.04 0.93 0.46 1xktA1 ILE 2493 HD13 -0.22 -0.00 -0.19 -0.04 0.88 0.43 1xktA1 ILE 2494 H -0.04 0.66 -0.17 -0.55 8.25 8.15 1xktA1 ILE 2494 HA -0.13 0.02 0.37 -0.75 4.18 3.69 1xktA1 ILE 2494 HB 0.03 0.06 0.09 -0.04 1.89 2.04 1xktA1 ILE 2494 HG12 -0.08 -0.01 -0.02 -0.04 1.49 1.34 1xktA1 ILE 2494 HG13 -0.06 0.45 0.04 -0.04 1.21 1.60 1xktA1 ILE 2494 HG23 0.12 -0.00 0.03 -0.04 0.93 1.04 1xktA1 ILE 2494 HD13 -0.01 -0.04 -0.15 -0.04 0.88 0.64 1xktA1 SER 2495 H 0.03 0.45 -0.26 -0.55 8.46 8.14 1xktA1 SER 2495 HA 0.12 0.04 0.47 -0.75 4.49 4.37 1xktA1 SER 2495 HB2 0.04 0.11 0.18 -0.04 3.95 4.23 1xktA1 SER 2495 HB3 0.05 -0.06 0.01 -0.04 3.93 3.88 1xktA1 ILE 2496 H 0.01 0.60 -0.04 -0.55 8.25 8.28 1xktA1 ILE 2496 HA 0.02 0.00 0.28 -0.75 4.18 3.74 1xktA1 ILE 2496 HB -0.02 0.07 0.07 -0.04 1.89 1.96 1xktA1 ILE 2496 HG12 -0.04 -0.06 -0.02 -0.04 1.49 1.33 1xktA1 ILE 2496 HG13 -0.00 0.44 0.08 -0.04 1.21 1.68 1xktA1 ILE 2496 HG23 -0.25 -0.02 -0.18 -0.04 0.93 0.44 1xktA1 ILE 2496 HD13 -0.17 -0.04 -0.15 -0.04 0.88 0.47 1xktA1 ILE 2497 H -0.02 0.64 -0.17 -0.55 8.25 8.15 1xktA1 ILE 2497 HA 0.08 -0.02 0.40 -0.75 4.18 3.88 1xktA1 ILE 2497 HB -0.24 0.09 0.07 -0.04 1.89 1.76 1xktA1 ILE 2497 HG12 -0.50 -0.08 -0.06 -0.04 1.49 0.82 1xktA1 ILE 2497 HG13 -0.03 0.08 0.02 -0.04 1.21 1.24 1xktA1 ILE 2497 HG23 -0.42 -0.01 -0.19 -0.04 0.93 0.27 1xktA1 ILE 2497 HD13 -0.08 -0.02 -0.15 -0.04 0.88 0.58 1xktA1 HIS 2498 H -0.02 0.46 -0.23 -0.55 8.41 8.07 1xktA1 HIS 2498 HA -0.01 0.02 0.33 -0.75 4.63 4.21 1xktA1 HIS 2498 HB2 -0.01 0.11 0.26 -0.04 3.26 3.59 1xktA1 HIS 2498 HB3 -0.00 -0.07 -0.03 -0.04 3.20 3.05 1xktA1 HIS 2498 HD2 -0.02 0.08 0.03 -0.04 6.97 7.01 1xktA1 HIS 2498 HE1 -0.03 0.24 0.13 -0.04 7.75 8.04 1xktA1 SER 2499 H 0.12 0.75 -0.12 -0.55 8.46 8.66 1xktA1 SER 2499 HA 0.07 -0.03 0.26 -0.75 4.49 4.04 1xktA1 SER 2499 HB2 0.06 -0.11 0.02 -0.04 3.95 3.88 1xktA1 SER 2499 HB3 0.07 0.02 0.04 -0.04 3.93 4.02 1xktA1 SER 2500 H 0.11 0.29 -0.64 -0.55 8.46 7.68 1xktA1 SER 2500 HA 0.09 -0.04 0.45 -0.75 4.49 4.24 1xktA1 SER 2500 HB2 0.30 0.03 0.23 -0.04 3.95 4.46 1xktA1 SER 2500 HB3 0.19 -0.10 0.06 -0.04 3.93 4.04 1xktA1 LEU 2501 H 0.20 0.09 0.04 -0.55 8.37 8.15 1xktA1 LEU 2501 HA 0.10 -0.11 0.29 -0.75 4.35 3.87 1xktA1 LEU 2501 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 1xktA1 LEU 2501 HB3 0.05 0.01 0.02 -0.04 1.64 1.68 1xktA1 LEU 2501 HG 0.19 0.01 0.11 -0.04 1.64 1.91 1xktA1 LEU 2501 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 1xktA1 LEU 2501 HD23 0.24 -0.02 -0.01 -0.04 0.89 1.05 1xktA1 ALA 2502 H 0.06 -0.07 0.12 -0.55 8.40 7.96 1xktA1 ALA 2502 HA 0.04 0.15 0.19 -0.75 4.34 3.97 1xktA1 ALA 2502 HB3 0.03 -0.03 0.07 -0.04 1.41 1.44