============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 6 1.040 -28.808 84.948 -15.116 -99.200 -91.000 TRP6 6 1.020 -27.150 84.092 -16.561 -99.200 -91.000 PHE 8 1.000 -32.046 77.801 -7.900 -99.200 -91.000 HIS 20 0.900 -40.009 62.964 -14.500 -99.200 -91.000 TRP 24 1.040 -32.340 71.997 -20.961 -99.200 -91.000 TRP6 24 1.020 -32.451 74.358 -20.981 -99.200 -91.000 PHE 31 1.000 -36.581 77.792 -18.367 -99.200 -91.000 TRP 43 1.040 -35.242 82.229 -6.372 -99.200 -91.000 TRP6 43 1.020 -33.119 82.830 -7.208 -99.200 -91.000 TYR 54 0.840 -44.547 80.124 -11.568 -99.200 -91.000 TYR 63 0.840 -39.475 93.369 -12.073 -99.200 -91.000 TYR 64 0.840 -33.831 87.197 -14.909 -99.200 -91.000 TYR 65 0.840 -41.601 87.771 -19.351 -99.200 -91.000 PHE 78 1.000 -46.934 76.196 -14.123 -99.200 -91.000 TYR 80 0.840 -41.486 81.458 -17.559 -99.200 -91.000 PHE 82 1.000 -32.216 79.968 -19.658 -99.200 -91.000 TYR 85 0.840 -29.411 76.736 -24.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k6oA1 SER 303 HA -0.01 -0.02 0.09 -0.75 4.49 3.79 1k6oA1 SER 303 HB2 -0.02 -0.02 0.00 -0.04 3.95 3.87 1k6oA1 SER 303 HB3 -0.03 0.04 0.13 -0.04 3.93 4.02 1k6oA1 ALA 304 H 0.01 0.20 0.06 -0.55 8.40 8.12 1k6oA1 ALA 304 HA 0.01 0.07 0.58 -0.75 4.34 4.24 1k6oA1 ALA 304 HB3 0.03 -0.01 0.11 -0.04 1.41 1.49 1k6oA1 ILE 305 H 0.02 0.32 0.25 -0.55 8.25 8.29 1k6oA1 ILE 305 HA 0.05 0.17 0.99 -0.75 4.18 4.64 1k6oA1 ILE 305 HB 0.04 0.06 -0.24 -0.04 1.89 1.71 1k6oA1 ILE 305 HG12 0.23 -0.03 -0.31 -0.04 1.49 1.34 1k6oA1 ILE 305 HG13 0.04 -0.06 0.07 -0.04 1.21 1.21 1k6oA1 ILE 305 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 1k6oA1 ILE 305 HD13 0.21 -0.00 -0.09 -0.04 0.88 0.95 1k6oA1 THR 306 H 0.04 0.17 0.17 -0.55 8.28 8.11 1k6oA1 THR 306 HA 0.39 0.30 1.01 -0.75 4.39 5.33 1k6oA1 THR 306 HB 0.55 -0.06 0.04 -0.04 4.32 4.81 1k6oA1 THR 306 HG23 0.30 0.04 -0.14 -0.04 1.22 1.39 1k6oA1 LEU 307 H 0.40 0.24 0.11 -0.55 8.37 8.57 1k6oA1 LEU 307 HA -0.83 0.09 0.32 -0.75 4.35 3.17 1k6oA1 LEU 307 HB2 -0.53 0.09 0.12 -0.04 1.64 1.28 1k6oA1 LEU 307 HB3 0.33 -0.07 0.13 -0.04 1.64 2.00 1k6oA1 LEU 307 HG 0.03 0.01 -0.16 -0.04 1.64 1.48 1k6oA1 LEU 307 HD13 -0.78 -0.02 -0.12 -0.04 0.93 -0.03 1k6oA1 LEU 307 HD23 -0.41 0.01 -0.05 -0.04 0.89 0.41 1k6oA1 TRP 308 H 0.46 0.15 -0.10 -0.55 7.97 7.93 1k6oA1 TRP 308 HA -0.03 0.02 0.22 -0.75 4.62 4.07 1k6oA1 TRP 308 HB2 -0.01 0.05 -0.01 -0.04 3.23 3.23 1k6oA1 TRP 308 HB3 -0.64 -0.01 0.03 -0.04 3.23 2.58 1k6oA1 TRP 308 HD1 0.18 -0.09 -0.09 -0.04 7.22 7.18 1k6oA1 TRP 308 HE1 0.12 0.03 -0.05 -0.04 10.20 10.26 1k6oA1 TRP 308 HE3 0.20 -0.05 -0.16 -0.04 7.59 7.54 1k6oA1 TRP 308 HZ2 0.06 0.02 -0.03 -0.04 7.44 7.46 1k6oA1 TRP 308 HZ3 0.02 0.02 -0.12 -0.04 7.13 7.01 1k6oA1 TRP 308 HH2 0.03 0.15 -0.02 -0.04 7.19 7.31 1k6oA1 GLN 309 H -0.82 0.16 -0.57 -0.55 8.47 6.69 1k6oA1 GLN 309 HA -0.94 0.09 0.47 -0.75 4.36 3.22 1k6oA1 GLN 309 HB2 -0.28 0.08 0.25 -0.04 2.15 2.16 1k6oA1 GLN 309 HB3 -0.34 0.04 0.03 -0.04 2.02 1.72 1k6oA1 GLN 309 HG2 -1.41 0.07 0.01 -0.04 2.40 1.02 1k6oA1 GLN 309 HG3 -1.07 -0.11 0.03 -0.04 2.39 1.21 1k6oA1 GLN 309 HE21 0.04 0.20 0.05 -0.04 6.97 7.22 1k6oA1 GLN 309 HE22 0.06 -0.10 0.04 -0.04 7.69 7.65 1k6oA1 PHE 310 H 0.11 0.47 0.08 -0.55 8.34 8.45 1k6oA1 PHE 310 HA -0.01 0.02 0.29 -0.75 4.62 4.16 1k6oA1 PHE 310 HB2 0.34 0.01 -0.03 -0.04 3.15 3.43 1k6oA1 PHE 310 HB3 0.14 0.04 0.10 -0.04 3.06 3.30 1k6oA1 PHE 310 HD2 0.07 -0.00 -0.13 -0.04 7.28 7.17 1k6oA1 PHE 310 HE2 0.15 0.00 -0.13 -0.04 7.38 7.36 1k6oA1 PHE 310 HZ 0.16 -0.03 -0.22 -0.04 7.32 7.18 1k6oA1 LEU 311 H 0.06 0.75 -0.16 -0.55 8.37 8.47 1k6oA1 LEU 311 HA -0.28 -0.01 0.32 -0.75 4.35 3.62 1k6oA1 LEU 311 HB2 -0.02 0.04 -0.06 -0.04 1.64 1.56 1k6oA1 LEU 311 HB3 -0.30 -0.00 -0.15 -0.04 1.64 1.14 1k6oA1 LEU 311 HG -0.07 -0.02 -0.21 -0.04 1.64 1.29 1k6oA1 LEU 311 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1k6oA1 LEU 311 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 1k6oA1 LEU 312 H -0.05 0.49 -0.24 -0.55 8.37 8.02 1k6oA1 LEU 312 HA -0.14 -0.03 0.37 -0.75 4.35 3.80 1k6oA1 LEU 312 HB2 -0.02 0.16 0.20 -0.04 1.64 1.93 1k6oA1 LEU 312 HB3 -0.14 0.12 0.12 -0.04 1.64 1.70 1k6oA1 LEU 312 HG 0.01 -0.02 -0.09 -0.04 1.64 1.50 1k6oA1 LEU 312 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.67 1k6oA1 LEU 312 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1k6oA1 GLN 313 H -0.17 0.59 -0.16 -0.55 8.47 8.18 1k6oA1 GLN 313 HA -0.11 -0.00 0.31 -0.75 4.36 3.81 1k6oA1 GLN 313 HB2 -0.20 0.19 0.09 -0.04 2.15 2.18 1k6oA1 GLN 313 HB3 -0.13 -0.06 -0.02 -0.04 2.02 1.78 1k6oA1 GLN 313 HG2 -0.07 -0.02 -0.02 -0.04 2.40 2.25 1k6oA1 GLN 313 HG3 -0.11 0.06 -0.08 -0.04 2.39 2.21 1k6oA1 GLN 313 HE21 0.01 -0.02 -0.12 -0.04 6.97 6.80 1k6oA1 GLN 313 HE22 -0.10 0.01 -0.17 -0.04 7.69 7.39 1k6oA1 LEU 314 H -0.32 0.43 -0.63 -0.55 8.37 7.30 1k6oA1 LEU 314 HA -0.22 0.05 0.69 -0.75 4.35 4.12 1k6oA1 LEU 314 HB2 -0.35 0.18 0.11 -0.04 1.64 1.53 1k6oA1 LEU 314 HB3 -0.25 -0.08 0.06 -0.04 1.64 1.33 1k6oA1 LEU 314 HG -0.90 0.28 -0.04 -0.04 1.64 0.94 1k6oA1 LEU 314 HD13 -0.33 -0.05 -0.07 -0.04 0.93 0.44 1k6oA1 LEU 314 HD23 -0.37 -0.02 -0.08 -0.04 0.89 0.38 1k6oA1 LEU 315 H -0.28 0.37 -0.06 -0.55 8.37 7.85 1k6oA1 LEU 315 HA -0.39 0.18 0.56 -0.75 4.35 3.95 1k6oA1 LEU 315 HB2 -0.41 0.08 0.14 -0.04 1.64 1.41 1k6oA1 LEU 315 HB3 -1.10 -0.07 0.12 -0.04 1.64 0.55 1k6oA1 LEU 315 HG -0.67 0.06 -0.12 -0.04 1.64 0.86 1k6oA1 LEU 315 HD13 -1.77 -0.03 -0.15 -0.04 0.93 -1.07 1k6oA1 LEU 315 HD23 -1.01 0.02 -0.23 -0.04 0.89 -0.37 1k6oA1 GLN 316 H -0.09 0.17 -0.61 -0.55 8.47 7.39 1k6oA1 GLN 316 HA 0.11 0.17 0.89 -0.75 4.36 4.77 1k6oA1 GLN 316 HB2 -0.02 0.07 -0.01 -0.04 2.15 2.14 1k6oA1 GLN 316 HB3 0.02 -0.06 0.08 -0.04 2.02 2.02 1k6oA1 GLN 316 HG2 0.11 -0.03 -0.03 -0.04 2.40 2.41 1k6oA1 GLN 316 HG3 0.13 0.03 -0.30 -0.04 2.39 2.21 1k6oA1 GLN 316 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.83 1k6oA1 GLN 316 HE22 0.05 -0.03 -0.07 -0.04 7.69 7.61 1k6oA1 LYS 317 H -0.07 0.29 -0.25 -0.55 8.42 7.83 1k6oA1 LYS 317 HA -0.02 0.17 0.85 -0.75 4.32 4.57 1k6oA1 LYS 317 HB2 -0.07 0.05 0.20 -0.04 1.87 2.00 1k6oA1 LYS 317 HB3 -0.03 -0.11 0.05 -0.04 1.79 1.65 1k6oA1 LYS 317 HG2 -0.07 0.29 0.09 -0.04 1.46 1.73 1k6oA1 LYS 317 HG3 -0.06 -0.05 0.05 -0.04 1.46 1.36 1k6oA1 LYS 317 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.57 1k6oA1 LYS 317 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1k6oA1 LYS 317 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.82 1k6oA1 LYS 317 HE3 -0.02 0.04 -0.78 -0.04 2.99 2.18 1k6oA1 PRO 318 HA -0.01 0.12 0.30 -0.51 4.44 4.34 1k6oA1 PRO 318 HB2 0.00 -0.03 0.05 -0.04 2.28 2.26 1k6oA1 PRO 318 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1k6oA1 PRO 318 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1k6oA1 PRO 318 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 1k6oA1 PRO 318 HD2 -0.00 0.01 0.21 -0.04 3.68 3.86 1k6oA1 PRO 318 HD3 0.00 0.40 0.29 -0.04 3.65 4.30 1k6oA1 GLN 319 H -0.01 0.13 -0.17 -0.55 8.47 7.87 1k6oA1 GLN 319 HA 0.01 0.01 0.30 -0.75 4.36 3.92 1k6oA1 GLN 319 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 1k6oA1 GLN 319 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 1k6oA1 GLN 319 HG2 -0.03 0.05 -0.19 -0.04 2.40 2.20 1k6oA1 GLN 319 HG3 -0.02 0.01 -0.10 -0.04 2.39 2.24 1k6oA1 GLN 319 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1k6oA1 GLN 319 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1k6oA1 ASN 320 H -0.04 0.48 -0.92 -0.55 8.53 7.50 1k6oA1 ASN 320 HA -0.03 -0.02 0.88 -0.75 4.76 4.84 1k6oA1 ASN 320 HB2 -0.10 0.40 0.35 -0.04 2.88 3.48 1k6oA1 ASN 320 HB3 -0.09 -0.16 0.14 -0.04 2.79 2.64 1k6oA1 ASN 320 HD21 -0.03 -0.02 -0.14 -0.04 7.03 6.81 1k6oA1 ASN 320 HD22 -0.02 0.05 -0.18 -0.04 7.74 7.55 1k6oA1 LYS 321 H -0.04 0.01 0.03 -0.55 8.42 7.87 1k6oA1 LYS 321 HA -0.13 0.37 1.00 -0.75 4.32 4.81 1k6oA1 LYS 321 HB2 -0.09 0.27 0.05 -0.04 1.87 2.06 1k6oA1 LYS 321 HB3 -0.23 -0.07 0.02 -0.04 1.79 1.46 1k6oA1 LYS 321 HG2 -0.18 -0.04 -0.00 -0.04 1.46 1.20 1k6oA1 LYS 321 HG3 -0.23 -0.06 0.07 -0.04 1.46 1.19 1k6oA1 LYS 321 HD2 -0.03 -0.05 0.08 -0.04 1.69 1.65 1k6oA1 LYS 321 HD3 -0.07 0.09 0.17 -0.04 1.68 1.83 1k6oA1 LYS 321 HE2 -0.03 0.11 0.04 -0.04 2.99 3.06 1k6oA1 LYS 321 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 1k6oA1 HIS 322 H 0.02 0.07 0.10 -0.55 8.41 8.05 1k6oA1 HIS 322 HA -0.01 0.23 0.74 -0.75 4.63 4.83 1k6oA1 HIS 322 HB2 -0.01 0.02 0.11 -0.04 3.26 3.33 1k6oA1 HIS 322 HB3 -0.01 0.01 0.19 -0.04 3.20 3.35 1k6oA1 HIS 322 HD2 -0.00 0.02 -0.02 -0.04 6.97 6.92 1k6oA1 HIS 322 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1k6oA1 MET 323 H -0.03 0.03 -0.52 -0.55 8.47 7.40 1k6oA1 MET 323 HA -0.02 0.08 0.75 -0.75 4.52 4.58 1k6oA1 MET 323 HB2 -0.00 0.07 -0.03 -0.04 2.15 2.14 1k6oA1 MET 323 HB3 -0.02 0.01 -0.01 -0.04 2.03 1.97 1k6oA1 MET 323 HG2 -0.04 0.09 -0.29 -0.04 2.63 2.34 1k6oA1 MET 323 HG3 -0.02 -0.10 -0.06 -0.04 2.56 2.34 1k6oA1 MET 323 HE3 -0.04 0.03 -0.05 -0.04 2.10 2.00 1k6oA1 ILE 324 H -0.07 0.21 -0.16 -0.55 8.25 7.68 1k6oA1 ILE 324 HA -0.04 0.22 0.79 -0.75 4.18 4.41 1k6oA1 ILE 324 HB -0.07 -0.07 -0.15 -0.04 1.89 1.56 1k6oA1 ILE 324 HG12 -0.27 0.07 -0.29 -0.04 1.49 0.96 1k6oA1 ILE 324 HG13 -0.00 0.01 -0.11 -0.04 1.21 1.07 1k6oA1 ILE 324 HG23 -0.17 0.02 -0.09 -0.04 0.93 0.65 1k6oA1 ILE 324 HD13 -0.35 -0.01 -0.14 -0.04 0.88 0.33 1k6oA1 CYS 325 H -0.04 0.38 0.31 -0.55 8.50 8.59 1k6oA1 CYS 325 HA -0.21 0.23 0.90 -0.75 4.58 4.74 1k6oA1 CYS 325 HB2 -0.03 0.03 0.15 -0.04 2.97 3.07 1k6oA1 CYS 325 HB3 -0.10 0.27 -0.02 -0.04 2.97 3.08 1k6oA1 TRP 326 H 0.03 0.18 0.23 -0.55 7.97 7.86 1k6oA1 TRP 326 HA 0.13 0.09 0.68 -0.75 4.62 4.77 1k6oA1 TRP 326 HB2 0.01 -0.04 0.20 -0.04 3.23 3.36 1k6oA1 TRP 326 HB3 0.01 0.19 0.19 -0.04 3.23 3.58 1k6oA1 TRP 326 HD1 0.01 -0.01 0.11 -0.04 7.22 7.28 1k6oA1 TRP 326 HE1 0.02 0.18 0.08 -0.04 10.20 10.43 1k6oA1 TRP 326 HE3 0.13 0.39 -0.16 -0.04 7.59 7.91 1k6oA1 TRP 326 HZ2 0.03 0.01 -0.03 -0.04 7.44 7.41 1k6oA1 TRP 326 HZ3 0.45 0.44 -0.08 -0.04 7.13 7.90 1k6oA1 TRP 326 HH2 -0.22 -0.07 -0.03 -0.04 7.19 6.82 1k6oA1 THR 327 H 0.36 0.57 0.19 -0.55 8.28 8.84 1k6oA1 THR 327 HA 0.11 0.21 0.86 -0.75 4.39 4.81 1k6oA1 THR 327 HB 0.05 -0.02 0.08 -0.04 4.32 4.40 1k6oA1 THR 327 HG23 0.08 -0.00 -0.20 -0.04 1.22 1.06 1k6oA1 SER 328 H 0.20 0.40 0.05 -0.55 8.46 8.57 1k6oA1 SER 328 HA 0.02 0.10 0.34 -0.75 4.49 4.20 1k6oA1 SER 328 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.06 1k6oA1 SER 328 HB3 0.03 0.22 -0.19 -0.04 3.93 3.94 1k6oA1 ASN 329 H -0.06 0.17 0.15 -0.55 8.53 8.24 1k6oA1 ASN 329 HA -0.27 0.23 0.77 -0.75 4.76 4.73 1k6oA1 ASN 329 HB2 -0.10 0.05 0.13 -0.04 2.88 2.92 1k6oA1 ASN 329 HB3 -0.07 0.02 0.06 -0.04 2.79 2.76 1k6oA1 ASN 329 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 1k6oA1 ASN 329 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.63 1k6oA1 ASP 330 H -0.12 0.02 -0.10 -0.55 8.40 7.65 1k6oA1 ASP 330 HA -0.10 0.28 0.85 -0.75 4.63 4.91 1k6oA1 ASP 330 HB2 -0.01 0.11 0.17 -0.04 2.71 2.94 1k6oA1 ASP 330 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.65 1k6oA1 GLY 331 H -0.81 0.23 -0.53 -0.55 8.43 6.77 1k6oA1 GLY 331 HA2 -1.06 -0.00 0.29 -0.51 4.01 2.73 1k6oA1 GLY 331 HA3 -0.12 0.29 0.78 -0.51 4.01 4.45 1k6oA1 GLN 332 H 0.02 0.04 -0.29 -0.55 8.47 7.70 1k6oA1 GLN 332 HA 0.13 0.23 0.68 -0.75 4.36 4.66 1k6oA1 GLN 332 HB2 0.07 -0.11 -0.13 -0.04 2.15 1.95 1k6oA1 GLN 332 HB3 0.01 0.12 0.00 -0.04 2.02 2.11 1k6oA1 GLN 332 HG2 0.01 0.08 -0.07 -0.04 2.40 2.38 1k6oA1 GLN 332 HG3 0.02 -0.07 -0.06 -0.04 2.39 2.24 1k6oA1 GLN 332 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1k6oA1 GLN 332 HE22 -0.01 -0.10 -0.05 -0.04 7.69 7.49 1k6oA1 PHE 333 H -0.19 0.72 0.39 -0.55 8.34 8.72 1k6oA1 PHE 333 HA 0.17 -0.01 0.88 -0.75 4.62 4.91 1k6oA1 PHE 333 HB2 -0.32 0.04 -0.06 -0.04 3.15 2.76 1k6oA1 PHE 333 HB3 -0.02 0.08 -0.24 -0.04 3.06 2.84 1k6oA1 PHE 333 HD2 0.27 0.14 -0.30 -0.04 7.28 7.34 1k6oA1 PHE 333 HE2 -0.35 -0.04 -0.23 -0.04 7.38 6.72 1k6oA1 PHE 333 HZ -0.19 -0.04 -0.18 -0.04 7.32 6.87 1k6oA1 LYS 334 H 0.17 0.66 0.32 -0.55 8.42 9.02 1k6oA1 LYS 334 HA 0.04 0.37 1.33 -0.75 4.32 5.30 1k6oA1 LYS 334 HB2 0.03 -0.00 -0.18 -0.04 1.87 1.67 1k6oA1 LYS 334 HB3 0.06 -0.02 0.01 -0.04 1.79 1.79 1k6oA1 LYS 334 HG2 0.07 -0.13 -0.51 -0.04 1.46 0.85 1k6oA1 LYS 334 HG3 0.09 0.12 -0.26 -0.04 1.46 1.37 1k6oA1 LYS 334 HD2 0.03 -0.01 -0.13 -0.04 1.69 1.54 1k6oA1 LYS 334 HD3 0.05 -0.05 -0.14 -0.04 1.68 1.50 1k6oA1 LYS 334 HE2 0.16 -0.05 -0.17 -0.04 2.99 2.89 1k6oA1 LYS 334 HE3 0.10 0.44 -0.09 -0.04 2.99 3.40 1k6oA1 LEU 335 H 0.15 0.80 0.29 -0.55 8.37 9.07 1k6oA1 LEU 335 HA 0.04 0.15 0.82 -0.75 4.35 4.60 1k6oA1 LEU 335 HB2 0.12 0.04 0.26 -0.04 1.64 2.02 1k6oA1 LEU 335 HB3 -0.17 -0.17 0.14 -0.04 1.64 1.40 1k6oA1 LEU 335 HG 0.13 0.04 -0.03 -0.04 1.64 1.74 1k6oA1 LEU 335 HD13 0.56 0.00 -0.23 -0.04 0.93 1.22 1k6oA1 LEU 335 HD23 0.34 -0.03 -0.03 -0.04 0.89 1.14 1k6oA1 LEU 336 H -0.02 0.32 -0.12 -0.55 8.37 8.00 1k6oA1 LEU 336 HA -0.03 0.04 0.26 -0.75 4.35 3.86 1k6oA1 LEU 336 HB2 -0.02 -0.12 -0.40 -0.04 1.64 1.06 1k6oA1 LEU 336 HB3 0.01 0.03 -0.19 -0.04 1.64 1.45 1k6oA1 LEU 336 HG -0.01 0.04 -0.22 -0.04 1.64 1.41 1k6oA1 LEU 336 HD13 0.00 -0.05 -0.18 -0.04 0.93 0.66 1k6oA1 LEU 336 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.77 1k6oA1 GLN 337 H -0.09 0.63 0.00 -0.55 8.47 8.47 1k6oA1 GLN 337 HA -0.16 0.18 0.84 -0.75 4.36 4.46 1k6oA1 GLN 337 HB2 -0.04 -0.04 0.28 -0.04 2.15 2.31 1k6oA1 GLN 337 HB3 -0.05 -0.10 0.19 -0.04 2.02 2.02 1k6oA1 GLN 337 HG2 -0.02 0.15 0.06 -0.04 2.40 2.55 1k6oA1 GLN 337 HG3 -0.01 0.02 0.12 -0.04 2.39 2.47 1k6oA1 GLN 337 HE21 -0.03 0.01 0.04 -0.04 6.97 6.94 1k6oA1 GLN 337 HE22 -0.04 -0.10 0.06 -0.04 7.69 7.57 1k6oA1 ALA 338 H -0.52 0.49 -0.32 -0.55 8.40 7.50 1k6oA1 ALA 338 HA -0.21 0.05 0.32 -0.75 4.34 3.75 1k6oA1 ALA 338 HB3 -1.04 0.04 0.12 -0.04 1.41 0.49 1k6oA1 GLU 339 H -0.20 0.20 -0.07 -0.55 8.60 7.98 1k6oA1 GLU 339 HA 0.07 -0.10 0.41 -0.75 4.29 3.91 1k6oA1 GLU 339 HB2 -0.03 0.06 0.06 -0.04 2.09 2.13 1k6oA1 GLU 339 HB3 0.02 0.09 0.05 -0.04 1.99 2.11 1k6oA1 GLU 339 HG2 -0.04 -0.02 0.10 -0.04 2.34 2.33 1k6oA1 GLU 339 HG3 0.01 0.11 0.06 -0.04 2.34 2.48 1k6oA1 GLU 340 H -0.03 0.34 -0.43 -0.55 8.60 7.93 1k6oA1 GLU 340 HA 0.04 0.09 0.47 -0.75 4.29 4.13 1k6oA1 GLU 340 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.11 1k6oA1 GLU 340 HB3 0.00 0.12 0.15 -0.04 1.99 2.22 1k6oA1 GLU 340 HG2 0.01 0.03 -0.00 -0.04 2.34 2.35 1k6oA1 GLU 340 HG3 0.04 -0.01 -0.15 -0.04 2.34 2.18 1k6oA1 VAL 341 H 0.03 0.45 0.03 -0.55 8.24 8.20 1k6oA1 VAL 341 HA 0.15 0.05 0.31 -0.75 4.13 3.90 1k6oA1 VAL 341 HB 0.11 0.06 0.11 -0.04 2.12 2.37 1k6oA1 VAL 341 HG13 0.20 -0.01 -0.16 -0.04 0.97 0.96 1k6oA1 VAL 341 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 1k6oA1 ALA 342 H 0.14 0.48 -0.29 -0.55 8.40 8.18 1k6oA1 ALA 342 HA 0.28 -0.04 0.20 -0.75 4.34 4.03 1k6oA1 ALA 342 HB3 0.18 0.03 -0.14 -0.04 1.41 1.43 1k6oA1 ARG 343 H 0.11 0.41 -0.22 -0.55 8.46 8.20 1k6oA1 ARG 343 HA 0.07 0.07 0.34 -0.75 4.34 4.06 1k6oA1 ARG 343 HB2 0.06 0.03 0.23 -0.04 1.90 2.17 1k6oA1 ARG 343 HB3 0.07 0.07 0.19 -0.04 1.80 2.08 1k6oA1 ARG 343 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.59 1k6oA1 ARG 343 HG3 0.03 0.01 0.06 -0.04 1.67 1.74 1k6oA1 ARG 343 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1k6oA1 ARG 343 HD3 0.03 -0.05 0.01 -0.04 3.22 3.18 1k6oA1 LEU 344 H 0.15 0.62 -0.09 -0.55 8.37 8.50 1k6oA1 LEU 344 HA 0.09 0.04 0.43 -0.75 4.35 4.15 1k6oA1 LEU 344 HB2 0.31 0.10 0.14 -0.04 1.64 2.14 1k6oA1 LEU 344 HB3 0.36 -0.04 -0.06 -0.04 1.64 1.86 1k6oA1 LEU 344 HG 0.11 -0.01 -0.01 -0.04 1.64 1.69 1k6oA1 LEU 344 HD13 0.08 0.04 -0.07 -0.04 0.93 0.94 1k6oA1 LEU 344 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 1k6oA1 TRP 345 H 0.33 0.85 0.01 -0.55 7.97 8.62 1k6oA1 TRP 345 HA -0.82 0.02 0.44 -0.75 4.62 3.51 1k6oA1 TRP 345 HB2 -0.18 -0.03 -0.01 -0.04 3.23 2.97 1k6oA1 TRP 345 HB3 -0.02 0.07 0.03 -0.04 3.23 3.27 1k6oA1 TRP 345 HD1 -0.04 0.00 -0.17 -0.04 7.22 6.97 1k6oA1 TRP 345 HE1 -0.04 0.01 -0.07 -0.04 10.20 10.06 1k6oA1 TRP 345 HE3 -1.64 0.04 -0.05 -0.04 7.59 5.90 1k6oA1 TRP 345 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.43 1k6oA1 TRP 345 HZ3 -0.12 0.03 -0.34 -0.04 7.13 6.66 1k6oA1 TRP 345 HH2 0.01 -0.08 -0.05 -0.04 7.19 7.03 1k6oA1 GLY 346 H 0.02 0.62 -0.39 -0.55 8.43 8.13 1k6oA1 GLY 346 HA2 -0.35 0.03 0.58 -0.51 4.01 3.76 1k6oA1 GLY 346 HA3 -0.08 0.21 0.29 -0.51 4.01 3.92 1k6oA1 ILE 347 H -0.14 0.40 -0.52 -0.55 8.25 7.43 1k6oA1 ILE 347 HA -0.10 0.09 0.77 -0.75 4.18 4.18 1k6oA1 ILE 347 HB -0.02 0.20 0.22 -0.04 1.89 2.25 1k6oA1 ILE 347 HG12 -0.03 -0.05 0.00 -0.04 1.49 1.37 1k6oA1 ILE 347 HG13 -0.01 0.27 -0.02 -0.04 1.21 1.41 1k6oA1 ILE 347 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.79 1k6oA1 ILE 347 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.78 1k6oA1 ARG 348 H -0.33 0.18 -0.07 -0.55 8.46 7.70 1k6oA1 ARG 348 HA -0.16 0.12 0.50 -0.75 4.34 4.05 1k6oA1 ARG 348 HB2 -0.24 0.01 0.06 -0.04 1.90 1.69 1k6oA1 ARG 348 HB3 -0.76 0.04 0.09 -0.04 1.80 1.13 1k6oA1 ARG 348 HG2 -0.26 -0.08 -0.10 -0.04 1.67 1.19 1k6oA1 ARG 348 HG3 -0.27 0.06 -0.10 -0.04 1.67 1.32 1k6oA1 ARG 348 HD2 -0.02 0.04 0.04 -0.04 3.22 3.24 1k6oA1 ARG 348 HD3 0.19 -0.03 -0.03 -0.04 3.22 3.31 1k6oA1 LYS 349 H -0.56 0.12 -0.32 -0.55 8.42 7.10 1k6oA1 LYS 349 HA -0.35 0.21 0.69 -0.75 4.32 4.11 1k6oA1 LYS 349 HB2 -0.69 -0.01 -0.03 -0.04 1.87 1.10 1k6oA1 LYS 349 HB3 -0.42 -0.01 0.06 -0.04 1.79 1.38 1k6oA1 LYS 349 HG2 -1.60 -0.04 -0.14 -0.04 1.46 -0.36 1k6oA1 LYS 349 HG3 -1.84 -0.08 -0.02 -0.04 1.46 -0.52 1k6oA1 LYS 349 HD2 -0.43 0.13 -0.05 -0.04 1.69 1.29 1k6oA1 LYS 349 HD3 -0.61 -0.05 -0.05 -0.04 1.68 0.93 1k6oA1 LYS 349 HE2 -0.24 0.03 0.05 -0.04 2.99 2.78 1k6oA1 LYS 349 HE3 -0.11 0.04 0.06 -0.04 2.99 2.93 1k6oA1 ASN 350 H -0.24 0.01 -0.77 -0.55 8.53 6.99 1k6oA1 ASN 350 HA -0.12 0.03 0.30 -0.75 4.76 4.22 1k6oA1 ASN 350 HB2 -0.10 0.01 -0.18 -0.04 2.88 2.57 1k6oA1 ASN 350 HB3 -0.11 0.16 0.13 -0.04 2.79 2.94 1k6oA1 ASN 350 HD21 -0.05 -0.06 0.02 -0.04 7.03 6.90 1k6oA1 ASN 350 HD22 -0.07 0.05 0.05 -0.04 7.74 7.73 1k6oA1 LYS 351 H -0.17 1.07 0.02 -0.55 8.42 8.79 1k6oA1 LYS 351 HA -0.08 0.14 0.74 -0.75 4.32 4.37 1k6oA1 LYS 351 HB2 -0.19 -0.09 0.09 -0.04 1.87 1.64 1k6oA1 LYS 351 HB3 -0.07 -0.10 0.04 -0.04 1.79 1.62 1k6oA1 LYS 351 HG2 -0.18 0.26 -0.66 -0.04 1.46 0.84 1k6oA1 LYS 351 HG3 -0.16 -0.09 -0.12 -0.04 1.46 1.06 1k6oA1 LYS 351 HD2 -0.05 -0.11 -0.03 -0.04 1.69 1.46 1k6oA1 LYS 351 HD3 -0.06 0.04 0.09 -0.04 1.68 1.71 1k6oA1 LYS 351 HE2 -0.07 -0.06 -0.03 -0.04 2.99 2.79 1k6oA1 LYS 351 HE3 -0.04 -0.09 0.01 -0.04 2.99 2.83 1k6oA1 PRO 352 HA -0.03 0.09 0.41 -0.51 4.44 4.40 1k6oA1 PRO 352 HB2 -0.02 -0.08 0.12 -0.04 2.28 2.26 1k6oA1 PRO 352 HB3 -0.02 0.03 0.06 -0.04 2.02 2.06 1k6oA1 PRO 352 HG2 -0.03 0.04 0.04 -0.04 2.03 2.04 1k6oA1 PRO 352 HG3 -0.03 0.05 0.05 -0.04 2.03 2.05 1k6oA1 PRO 352 HD2 -0.04 0.12 0.04 -0.04 3.68 3.75 1k6oA1 PRO 352 HD3 -0.06 0.14 -0.42 -0.04 3.65 3.27 1k6oA1 ASN 353 H -0.01 0.10 -0.12 -0.55 8.53 7.95 1k6oA1 ASN 353 HA 0.01 0.13 0.37 -0.75 4.76 4.51 1k6oA1 ASN 353 HB2 0.00 -0.00 0.05 -0.04 2.88 2.89 1k6oA1 ASN 353 HB3 0.01 -0.02 0.16 -0.04 2.79 2.90 1k6oA1 ASN 353 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1k6oA1 ASN 353 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1k6oA1 MET 354 H 0.01 0.57 -0.60 -0.55 8.47 7.90 1k6oA1 MET 354 HA 0.06 -0.05 0.46 -0.75 4.52 4.24 1k6oA1 MET 354 HB2 0.01 0.41 0.18 -0.04 2.15 2.71 1k6oA1 MET 354 HB3 0.10 0.01 -0.13 -0.04 2.03 1.97 1k6oA1 MET 354 HG2 0.05 0.02 -0.01 -0.04 2.63 2.65 1k6oA1 MET 354 HG3 0.11 -0.01 -0.10 -0.04 2.56 2.51 1k6oA1 MET 354 HE3 0.19 0.02 -0.13 -0.04 2.10 2.13 1k6oA1 ASN 355 H 0.10 0.17 0.24 -0.55 8.53 8.49 1k6oA1 ASN 355 HA 0.11 0.18 0.49 -0.75 4.76 4.79 1k6oA1 ASN 355 HB2 0.10 -0.12 0.17 -0.04 2.88 2.98 1k6oA1 ASN 355 HB3 0.07 0.31 -0.13 -0.04 2.79 3.00 1k6oA1 ASN 355 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 1k6oA1 ASN 355 HD22 0.04 0.17 -0.14 -0.04 7.74 7.78 1k6oA1 TYR 356 H 0.21 0.25 0.15 -0.55 8.29 8.36 1k6oA1 TYR 356 HA 0.07 0.06 0.42 -0.75 4.56 4.35 1k6oA1 TYR 356 HB2 0.04 0.01 -0.04 -0.04 3.06 3.02 1k6oA1 TYR 356 HB3 0.08 0.06 0.07 -0.04 2.98 3.15 1k6oA1 TYR 356 HD2 0.13 0.03 -0.06 -0.04 7.15 7.22 1k6oA1 TYR 356 HE2 0.30 0.06 -0.02 -0.04 6.85 7.15 1k6oA1 ASP 357 H 0.10 0.15 -0.19 -0.55 8.40 7.91 1k6oA1 ASP 357 HA -0.09 0.10 0.43 -0.75 4.63 4.32 1k6oA1 LYS 358 H 0.01 0.26 -0.43 -0.55 8.42 7.70 1k6oA1 LYS 358 HA -0.02 0.22 0.84 -0.75 4.32 4.60 1k6oA1 LYS 358 HB2 0.06 -0.02 0.16 -0.04 1.87 2.03 1k6oA1 LYS 358 HB3 0.06 0.04 0.02 -0.04 1.79 1.86 1k6oA1 LYS 358 HG2 0.02 0.05 -0.03 -0.04 1.46 1.46 1k6oA1 LYS 358 HG3 0.03 -0.10 -0.15 -0.04 1.46 1.19 1k6oA1 LYS 358 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 1k6oA1 LYS 358 HD3 0.04 0.01 -0.04 -0.04 1.68 1.66 1k6oA1 LYS 358 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1k6oA1 LYS 358 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 1k6oA1 LEU 359 H -0.00 0.40 0.16 -0.55 8.37 8.38 1k6oA1 LEU 359 HA -0.03 0.10 0.42 -0.75 4.35 4.08 1k6oA1 LEU 359 HB2 0.09 0.07 0.05 -0.04 1.64 1.80 1k6oA1 LEU 359 HB3 -0.02 -0.03 0.11 -0.04 1.64 1.66 1k6oA1 LEU 359 HG -0.44 0.02 -0.03 -0.04 1.64 1.14 1k6oA1 LEU 359 HD13 0.09 0.01 -0.15 -0.04 0.93 0.83 1k6oA1 LEU 359 HD23 -0.10 -0.02 -0.27 -0.04 0.89 0.46 1k6oA1 SER 360 H -0.36 0.65 -0.02 -0.55 8.46 8.18 1k6oA1 SER 360 HA -0.26 0.04 0.41 -0.75 4.49 3.93 1k6oA1 SER 360 HB2 -0.24 -0.02 0.02 -0.04 3.95 3.68 1k6oA1 SER 360 HB3 -1.12 0.02 0.11 -0.04 3.93 2.90 1k6oA1 ARG 361 H -0.18 0.20 -0.60 -0.55 8.46 7.33 1k6oA1 ARG 361 HA -0.31 0.03 0.35 -0.75 4.34 3.65 1k6oA1 ARG 361 HB2 -0.15 0.09 0.11 -0.04 1.90 1.91 1k6oA1 ARG 361 HB3 -0.09 0.23 0.09 -0.04 1.80 1.99 1k6oA1 ARG 361 HG2 -0.09 0.03 0.00 -0.04 1.67 1.57 1k6oA1 ARG 361 HG3 -0.41 -0.03 -0.10 -0.04 1.67 1.09 1k6oA1 ARG 361 HD2 -0.36 -0.06 0.07 -0.04 3.22 2.83 1k6oA1 ARG 361 HD3 -0.18 0.03 0.04 -0.04 3.22 3.06 1k6oA1 ALA 362 H -0.12 0.35 -0.34 -0.55 8.40 7.75 1k6oA1 ALA 362 HA 0.04 0.06 0.48 -0.75 4.34 4.17 1k6oA1 ALA 362 HB3 -0.09 0.04 0.11 -0.04 1.41 1.43 1k6oA1 LEU 363 H -0.17 0.31 -0.24 -0.55 8.37 7.72 1k6oA1 LEU 363 HA 0.18 -0.02 0.38 -0.75 4.35 4.14 1k6oA1 LEU 363 HB2 -0.24 0.17 0.23 -0.04 1.64 1.75 1k6oA1 LEU 363 HB3 -0.30 -0.02 -0.07 -0.04 1.64 1.22 1k6oA1 LEU 363 HG -0.17 0.10 -0.05 -0.04 1.64 1.48 1k6oA1 LEU 363 HD13 -0.65 -0.01 -0.11 -0.04 0.93 0.12 1k6oA1 LEU 363 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 1k6oA1 ARG 364 H -0.37 0.67 -0.03 -0.55 8.46 8.18 1k6oA1 ARG 364 HA -2.16 0.02 0.42 -0.75 4.34 1.86 1k6oA1 ARG 364 HB2 -0.58 0.11 0.10 -0.04 1.90 1.49 1k6oA1 ARG 364 HB3 -0.73 -0.04 0.07 -0.04 1.80 1.06 1k6oA1 ARG 364 HG2 -0.45 -0.06 -0.01 -0.04 1.67 1.11 1k6oA1 ARG 364 HG3 -0.33 0.11 -0.11 -0.04 1.67 1.30 1k6oA1 ARG 364 HD2 -0.30 0.02 -0.01 -0.04 3.22 2.90 1k6oA1 ARG 364 HD3 -0.18 -0.03 -0.01 -0.04 3.22 2.96 1k6oA1 TYR 365 H -0.30 0.43 -0.33 -0.55 8.29 7.54 1k6oA1 TYR 365 HA -0.13 0.01 0.45 -0.75 4.56 4.14 1k6oA1 TYR 365 HB2 -0.27 0.15 0.20 -0.04 3.06 3.09 1k6oA1 TYR 365 HB3 -0.17 -0.05 0.02 -0.04 2.98 2.75 1k6oA1 TYR 365 HD2 -0.12 -0.04 0.03 -0.04 7.15 6.98 1k6oA1 TYR 365 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.70 1k6oA1 TYR 366 H -0.01 0.42 -0.28 -0.55 8.29 7.87 1k6oA1 TYR 366 HA 0.06 0.00 0.38 -0.75 4.56 4.25 1k6oA1 TYR 366 HB2 0.06 0.37 0.23 -0.04 3.06 3.69 1k6oA1 TYR 366 HB3 0.05 -0.29 0.10 -0.04 2.98 2.79 1k6oA1 TYR 366 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.09 1k6oA1 TYR 366 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.77 1k6oA1 TYR 367 H 0.26 0.36 -0.52 -0.55 8.29 7.84 1k6oA1 TYR 367 HA 0.05 0.13 0.42 -0.75 4.56 4.40 1k6oA1 TYR 367 HB2 0.02 0.22 0.28 -0.04 3.06 3.55 1k6oA1 TYR 367 HB3 0.03 -0.08 0.05 -0.04 2.98 2.93 1k6oA1 TYR 367 HD2 0.03 0.11 0.11 -0.04 7.15 7.35 1k6oA1 TYR 367 HE2 0.01 -0.03 -0.16 -0.04 6.85 6.63 1k6oA1 VAL 368 H 0.17 0.27 -0.01 -0.55 8.24 8.12 1k6oA1 VAL 368 HA 0.09 0.08 0.48 -0.75 4.13 4.02 1k6oA1 VAL 368 HB 0.09 -0.03 0.12 -0.04 2.12 2.26 1k6oA1 VAL 368 HG13 0.09 0.04 0.02 -0.04 0.97 1.08 1k6oA1 VAL 368 HG23 0.05 -0.00 0.03 -0.04 0.95 0.99 1k6oA1 LYS 369 H 0.13 0.25 -0.40 -0.55 8.42 7.84 1k6oA1 LYS 369 HA 0.05 0.07 0.47 -0.75 4.32 4.16 1k6oA1 ASN 370 H 0.08 0.26 -0.80 -0.55 8.53 7.52 1k6oA1 ASN 370 HA 0.03 0.06 0.27 -0.75 4.76 4.37 1k6oA1 ASN 370 HB2 0.02 0.04 -0.19 -0.04 2.88 2.72 1k6oA1 ASN 370 HB3 0.00 0.05 0.13 -0.04 2.79 2.93 1k6oA1 ASN 370 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1k6oA1 ASN 370 HD22 -0.00 0.00 0.05 -0.04 7.74 7.75 1k6oA1 ILE 371 H 0.05 0.31 -0.02 -0.55 8.25 8.04 1k6oA1 ILE 371 HA -0.07 0.16 0.97 -0.75 4.18 4.48 1k6oA1 ILE 371 HB -0.10 -0.02 0.05 -0.04 1.89 1.79 1k6oA1 ILE 371 HG12 -0.30 0.01 -0.01 -0.04 1.49 1.15 1k6oA1 ILE 371 HG13 -0.09 0.30 -0.45 -0.04 1.21 0.92 1k6oA1 ILE 371 HG23 -0.47 -0.03 -0.17 -0.04 0.93 0.22 1k6oA1 ILE 371 HD13 -0.34 -0.03 -0.04 -0.04 0.88 0.43 1k6oA1 ILE 372 H 0.05 0.27 0.01 -0.55 8.25 8.04 1k6oA1 ILE 372 HA -0.06 0.36 1.06 -0.75 4.18 4.78 1k6oA1 ILE 372 HB -0.03 -0.05 0.03 -0.04 1.89 1.81 1k6oA1 ILE 372 HG12 -0.62 0.04 -0.19 -0.04 1.49 0.68 1k6oA1 ILE 372 HG13 -0.25 -0.04 -0.65 -0.04 1.21 0.22 1k6oA1 ILE 372 HG23 -0.10 -0.02 -0.24 -0.04 0.93 0.54 1k6oA1 ILE 372 HD13 -0.35 -0.02 -0.11 -0.04 0.88 0.36 1k6oA1 LYS 373 H -0.05 0.53 0.23 -0.55 8.42 8.57 1k6oA1 LYS 373 HA -0.48 0.13 1.00 -0.75 4.32 4.21 1k6oA1 LYS 373 HB2 -0.09 -0.03 -0.02 -0.04 1.87 1.69 1k6oA1 LYS 373 HB3 -0.13 0.15 -0.00 -0.04 1.79 1.77 1k6oA1 LYS 373 HG2 -0.22 0.03 0.06 -0.04 1.46 1.28 1k6oA1 LYS 373 HG3 -0.12 0.01 0.00 -0.04 1.46 1.31 1k6oA1 LYS 373 HD2 -0.56 -0.64 0.21 -0.04 1.69 0.67 1k6oA1 LYS 373 HD3 -0.30 -0.01 0.04 -0.04 1.68 1.37 1k6oA1 LYS 373 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.80 1k6oA1 LYS 373 HE3 -0.15 0.45 -0.07 -0.04 2.99 3.18 1k6oA1 LYS 374 H -0.68 0.06 0.12 -0.55 8.42 7.37 1k6oA1 LYS 374 HA 0.06 0.14 0.50 -0.75 4.32 4.27 1k6oA1 LYS 374 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 1k6oA1 LYS 374 HB3 -0.17 -0.03 -0.01 -0.04 1.79 1.54 1k6oA1 LYS 374 HG2 -0.01 -0.04 -0.09 -0.04 1.46 1.29 1k6oA1 LYS 374 HG3 -0.14 -0.18 -0.11 -0.04 1.46 1.00 1k6oA1 LYS 374 HD2 -0.59 0.18 0.03 -0.04 1.69 1.27 1k6oA1 LYS 374 HD3 0.19 -0.07 -0.03 -0.04 1.68 1.73 1k6oA1 LYS 374 HE2 -0.32 -0.15 -0.01 -0.04 2.99 2.46 1k6oA1 LYS 374 HE3 -0.10 -0.07 -0.05 -0.04 2.99 2.73 1k6oA1 VAL 375 H -0.19 0.34 0.03 -0.55 8.24 7.87 1k6oA1 VAL 375 HA -0.10 0.10 0.67 -0.75 4.13 4.05 1k6oA1 VAL 375 HB -0.16 0.10 0.08 -0.04 2.12 2.09 1k6oA1 VAL 375 HG13 -0.07 0.00 -0.08 -0.04 0.97 0.78 1k6oA1 VAL 375 HG23 -0.11 -0.01 -0.35 -0.04 0.95 0.44 1k6oA1 ASN 376 H -0.07 0.14 -0.00 -0.55 8.53 8.05 1k6oA1 ASN 376 HA -0.06 -0.02 0.38 -0.75 4.76 4.31 1k6oA1 ASN 376 HB2 -0.04 0.02 0.08 -0.04 2.88 2.90 1k6oA1 ASN 376 HB3 -0.04 0.02 0.02 -0.04 2.79 2.75 1k6oA1 ASN 376 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.97 1k6oA1 ASN 376 HD22 -0.04 0.02 0.03 -0.04 7.74 7.70 1k6oA1 GLY 377 H -0.07 0.10 0.10 -0.55 8.43 8.01 1k6oA1 GLY 377 HA2 -0.06 -0.02 0.39 -0.51 4.01 3.81 1k6oA1 GLY 377 HA3 -0.06 0.15 0.64 -0.51 4.01 4.24 1k6oA1 GLN 378 H -0.08 0.37 -0.26 -0.55 8.47 7.95 1k6oA1 GLN 378 HA -0.09 -0.02 0.48 -0.75 4.36 3.98 1k6oA1 GLN 378 HB2 -0.10 0.07 0.10 -0.04 2.15 2.18 1k6oA1 GLN 378 HB3 -0.09 0.03 -0.02 -0.04 2.02 1.90 1k6oA1 GLN 378 HG2 -0.05 -0.02 0.01 -0.04 2.40 2.30 1k6oA1 GLN 378 HG3 -0.06 0.03 0.03 -0.04 2.39 2.35 1k6oA1 GLN 378 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1k6oA1 GLN 378 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 1k6oA1 LYS 379 H -0.14 0.13 0.26 -0.55 8.42 8.12 1k6oA1 LYS 379 HA -0.32 0.00 0.42 -0.75 4.32 3.66 1k6oA1 PHE 380 H -0.48 0.10 0.18 -0.55 8.34 7.59 1k6oA1 PHE 380 HA -0.12 -0.03 0.34 -0.75 4.62 4.06 1k6oA1 PHE 380 HB2 -0.09 0.18 -0.12 -0.04 3.15 3.09 1k6oA1 PHE 380 HB3 -0.08 -0.13 0.27 -0.04 3.06 3.09 1k6oA1 PHE 380 HD2 -0.19 0.03 -0.02 -0.04 7.28 7.06 1k6oA1 PHE 380 HE2 -0.25 -0.01 0.02 -0.04 7.38 7.10 1k6oA1 PHE 380 HZ -0.11 -0.01 0.03 -0.04 7.32 7.19 1k6oA1 VAL 381 H -0.29 0.36 -0.51 -0.55 8.24 7.25 1k6oA1 VAL 381 HA -0.21 0.25 1.14 -0.75 4.13 4.56 1k6oA1 VAL 381 HB -0.18 0.04 0.06 -0.04 2.12 1.99 1k6oA1 VAL 381 HG13 -0.11 0.00 -0.13 -0.04 0.97 0.69 1k6oA1 VAL 381 HG23 -0.07 0.05 -0.27 -0.04 0.95 0.62 1k6oA1 TYR 382 H -0.60 0.62 0.34 -0.55 8.29 8.10 1k6oA1 TYR 382 HA -0.26 0.18 0.81 -0.75 4.56 4.53 1k6oA1 TYR 382 HB2 -1.16 -0.02 -0.08 -0.04 3.06 1.75 1k6oA1 TYR 382 HB3 -0.33 -0.03 0.01 -0.04 2.98 2.59 1k6oA1 TYR 382 HD2 -0.04 0.06 -0.26 -0.04 7.15 6.87 1k6oA1 TYR 382 HE2 0.30 -0.04 -0.12 -0.04 6.85 6.95 1k6oA1 LYS 383 H -0.09 0.38 0.19 -0.55 8.42 8.34 1k6oA1 LYS 383 HA 0.15 0.14 0.47 -0.75 4.32 4.33 1k6oA1 LYS 383 HB2 0.10 0.06 -0.16 -0.04 1.87 1.82 1k6oA1 LYS 383 HB3 -0.01 0.03 -0.27 -0.04 1.79 1.50 1k6oA1 LYS 383 HG2 -0.05 0.18 -0.21 -0.04 1.46 1.34 1k6oA1 LYS 383 HG3 0.01 -0.13 -0.25 -0.04 1.46 1.05 1k6oA1 LYS 383 HD2 -0.02 -0.05 -0.13 -0.04 1.69 1.46 1k6oA1 LYS 383 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.49 1k6oA1 LYS 383 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1k6oA1 LYS 383 HE3 0.05 0.01 -0.19 -0.04 2.99 2.82 1k6oA1 PHE 384 H 0.68 0.25 0.09 -0.55 8.34 8.81 1k6oA1 PHE 384 HA 0.17 0.30 0.83 -0.75 4.62 5.16 1k6oA1 PHE 384 HB2 0.36 -0.04 0.09 -0.04 3.15 3.52 1k6oA1 PHE 384 HB3 0.25 -0.04 0.04 -0.04 3.06 3.26 1k6oA1 PHE 384 HD2 0.46 0.11 0.04 -0.04 7.28 7.85 1k6oA1 PHE 384 HE2 0.15 0.04 -0.06 -0.04 7.38 7.46 1k6oA1 PHE 384 HZ -0.18 -0.03 -0.12 -0.04 7.32 6.95 1k6oA1 VAL 385 H 0.15 0.50 0.20 -0.55 8.24 8.54 1k6oA1 VAL 385 HA 0.10 0.19 0.71 -0.75 4.13 4.38 1k6oA1 VAL 385 HB 0.04 0.02 -0.01 -0.04 2.12 2.12 1k6oA1 VAL 385 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.82 1k6oA1 VAL 385 HG23 0.03 0.04 -0.28 -0.04 0.95 0.70 1k6oA1 SER 386 H 0.16 0.08 -0.07 -0.55 8.46 8.09 1k6oA1 SER 386 HA 0.06 0.30 0.89 -0.75 4.49 4.99 1k6oA1 TYR 387 H 0.22 0.38 -0.41 -0.55 8.29 7.93 1k6oA1 TYR 387 HA -0.01 -0.02 0.82 -0.75 4.56 4.59 1k6oA1 TYR 387 HB2 0.12 -0.08 -0.08 -0.04 3.06 2.98 1k6oA1 TYR 387 HB3 0.04 0.20 -0.12 -0.04 2.98 3.05 1k6oA1 TYR 387 HD2 -0.22 0.02 -0.24 -0.04 7.15 6.67 1k6oA1 TYR 387 HE2 -0.29 0.08 0.01 -0.04 6.85 6.61 1k6oA1 PRO 388 HA -1.32 0.01 0.30 -0.51 4.44 2.92 1k6oA1 PRO 388 HB2 -0.44 0.04 0.17 -0.04 2.28 2.00 1k6oA1 PRO 388 HB3 -0.64 0.06 0.10 -0.04 2.02 1.51 1k6oA1 PRO 388 HG2 -0.13 0.05 -0.09 -0.04 2.03 1.81 1k6oA1 PRO 388 HG3 -0.10 0.04 0.05 -0.04 2.03 1.99 1k6oA1 PRO 388 HD2 -0.01 0.13 0.35 -0.04 3.68 4.11 1k6oA1 PRO 388 HD3 0.10 0.10 0.04 -0.04 3.65 3.85 1k6oA1 GLU 389 H -0.07 0.09 -0.32 -0.55 8.60 7.76 1k6oA1 GLU 389 HA -0.07 0.05 0.42 -0.75 4.29 3.94 1k6oA1 GLU 389 HB2 -0.01 0.24 0.13 -0.04 2.09 2.41 1k6oA1 GLU 389 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.91 1k6oA1 GLU 389 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.25 1k6oA1 GLU 389 HG3 -0.03 -0.02 -0.09 -0.04 2.34 2.16 1k6oA1 ILE 390 H -0.02 0.61 0.15 -0.55 8.25 8.44 1k6oA1 ILE 390 HA 0.04 0.03 0.28 -0.75 4.18 3.77 1k6oA1 ILE 390 HB 0.39 0.01 -0.07 -0.04 1.89 2.18 1k6oA1 ILE 390 HG12 -0.11 -0.09 -0.09 -0.04 1.49 1.16 1k6oA1 ILE 390 HG13 -0.09 0.04 -0.15 -0.04 1.21 0.97 1k6oA1 ILE 390 HG23 0.10 0.02 -0.02 -0.04 0.93 1.00 1k6oA1 ILE 390 HD13 -0.12 -0.00 -0.08 -0.04 0.88 0.64 1k6oA1 LEU 391 H -0.15 0.05 -0.58 -0.55 8.37 7.14 1k6oA1 LEU 391 HA -0.01 0.00 0.12 -0.75 4.35 3.71 1k6oA1 LEU 391 HB2 -0.15 0.20 0.04 -0.04 1.64 1.70 1k6oA1 LEU 391 HB3 -0.08 -0.02 0.05 -0.04 1.64 1.54 1k6oA1 LEU 391 HG -0.37 -0.11 -0.04 -0.04 1.64 1.09 1k6oA1 LEU 391 HD13 -0.24 0.01 0.03 -0.04 0.93 0.69 1k6oA1 LEU 391 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.73