============================================================================= 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. HIS 3 0.900 -32.162 33.803 -20.980 -99.200 -91.000 HIS 8 0.900 -28.759 35.368 -10.191 -99.200 -91.000 TYR 9 0.840 -22.384 31.697 -9.064 -99.200 -91.000 TRP 21 1.040 -38.737 20.238 -15.134 -99.200 -91.000 TRP6 21 1.020 -37.326 20.656 -13.294 -99.200 -91.000 PHE 23 1.000 -38.961 12.421 -21.834 -99.200 -91.000 HIS 33 0.900 -27.262 20.735 -15.685 -99.200 -91.000 HIS 36 0.900 -29.160 17.862 -25.390 -99.200 -91.000 HIS 41 0.900 -24.742 26.792 -17.242 -99.200 -91.000 TYR 49 0.840 -22.870 29.588 -13.781 -99.200 -91.000 TYR 57 0.840 -14.768 7.401 -10.215 -99.200 -91.000 HIS 63 0.900 -24.419 8.084 2.357 -99.200 -91.000 PHE 66 1.000 -23.232 12.648 3.893 -99.200 -91.000 PHE 67 1.000 -24.024 15.906 -4.497 -99.200 -91.000 TYR 69 0.840 -20.196 15.798 -10.108 -99.200 -91.000 PHE 92 1.000 -15.778 31.878 1.875 -99.200 -91.000 TRP 106 1.040 -19.786 23.568 5.340 -99.200 -91.000 TRP6 106 1.020 -22.037 23.340 4.563 -99.200 -91.000 TYR 126 0.840 -31.151 10.199 0.300 -99.200 -91.000 TYR 134 0.840 -33.740 23.138 -7.449 -99.200 -91.000 TYR 138 0.840 -27.474 19.135 -2.268 -99.200 -91.000 TYR 143 0.840 -10.999 22.029 -4.777 -99.200 -91.000 TRP 144 1.040 -10.332 13.660 -2.539 -99.200 -91.000 TRP6 144 1.020 -12.547 14.089 -1.860 -99.200 -91.000 PHE 152 1.000 -4.334 7.062 -17.302 -99.200 -91.000 TRP 155 1.040 -8.721 17.542 -10.339 -99.200 -91.000 TRP6 155 1.020 -7.802 18.384 -8.315 -99.200 -91.000 TYR 157 0.840 -14.906 18.741 -7.793 -99.200 -91.000 TRP 169 1.040 -34.428 13.470 1.397 -99.200 -91.000 TRP6 169 1.020 -33.187 14.557 -0.316 -99.200 -91.000 TYR 186 0.840 -45.196 11.988 -17.349 -99.200 -91.000 TYR 190 0.840 -42.833 10.308 -23.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dwhA1 GLY 410 HA2 0.00 -0.07 0.16 -0.51 4.01 3.59 3dwhA1 GLY 410 HA3 0.01 -0.08 0.17 -0.51 4.01 3.60 3dwhA1 SER 411 H 0.02 0.02 0.10 -0.55 8.46 8.05 3dwhA1 SER 411 HA 0.00 0.16 0.59 -0.75 4.49 4.49 3dwhA1 SER 411 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 3dwhA1 SER 411 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 3dwhA1 HIS 412 H 0.10 -0.04 -0.06 -0.55 8.41 7.86 3dwhA1 HIS 412 HA -0.03 0.07 0.51 -0.75 4.63 4.42 3dwhA1 HIS 412 HB2 -0.03 -0.05 0.02 -0.04 3.26 3.17 3dwhA1 HIS 412 HB3 -0.03 -0.03 0.00 -0.04 3.20 3.10 3dwhA1 HIS 412 HD2 -0.04 -0.05 -0.20 -0.04 6.97 6.63 3dwhA1 HIS 412 HE1 -0.05 0.02 0.00 -0.04 7.75 7.68 3dwhA1 MET 413 H -0.30 0.12 0.10 -0.55 8.47 7.84 3dwhA1 MET 413 HA -0.23 0.20 0.64 -0.75 4.52 4.38 3dwhA1 MET 413 HB2 -0.13 0.01 0.06 -0.04 2.15 2.05 3dwhA1 MET 413 HB3 -0.19 -0.04 0.14 -0.04 2.03 1.90 3dwhA1 MET 413 HG2 -0.10 0.03 -0.03 -0.04 2.63 2.49 3dwhA1 MET 413 HG3 -0.16 0.06 -0.21 -0.04 2.56 2.21 3dwhA1 MET 413 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.97 3dwhA1 PRO 414 HA -0.27 0.01 0.54 -0.51 4.44 4.21 3dwhA1 PRO 414 HB2 -0.09 -0.08 -0.13 -0.04 2.28 1.95 3dwhA1 PRO 414 HB3 -0.05 0.00 -0.05 -0.04 2.02 1.88 3dwhA1 PRO 414 HG2 -0.09 0.03 0.02 -0.04 2.03 1.94 3dwhA1 PRO 414 HG3 -0.08 0.06 0.01 -0.04 2.03 1.98 3dwhA1 PRO 414 HD2 -0.21 0.11 0.16 -0.04 3.68 3.69 3dwhA1 PRO 414 HD3 -0.19 0.37 0.24 -0.04 3.65 4.03 3dwhA1 SER 415 H -0.05 0.08 0.17 -0.55 8.46 8.11 3dwhA1 SER 415 HA -0.06 0.32 0.70 -0.75 4.49 4.69 3dwhA1 SER 415 HB2 0.08 -0.16 0.02 -0.04 3.95 3.85 3dwhA1 SER 415 HB3 0.06 0.05 0.06 -0.04 3.93 4.06 3dwhA1 ASN 416 H -0.18 -0.01 -0.11 -0.55 8.53 7.68 3dwhA1 ASN 416 HA -1.86 0.12 0.53 -0.75 4.76 2.80 3dwhA1 ASN 416 HB2 -0.70 -0.00 0.10 -0.04 2.88 2.24 3dwhA1 ASN 416 HB3 -0.43 -0.07 0.03 -0.04 2.79 2.28 3dwhA1 ASN 416 HD21 -0.06 0.03 -0.10 -0.04 7.03 6.86 3dwhA1 ASN 416 HD22 -0.17 -0.06 -0.21 -0.04 7.74 7.25 3dwhA1 HIS 417 H -0.19 0.23 -1.05 -0.55 8.41 6.86 3dwhA1 HIS 417 HA -0.16 0.02 0.68 -0.75 4.63 4.42 3dwhA1 HIS 417 HB2 -0.11 -0.11 -0.06 -0.04 3.26 2.93 3dwhA1 HIS 417 HB3 -0.10 0.19 -0.03 -0.04 3.20 3.23 3dwhA1 HIS 417 HD2 -0.01 -0.07 0.02 -0.04 6.97 6.87 3dwhA1 HIS 417 HE1 0.04 -0.04 0.02 -0.04 7.75 7.72 3dwhA1 TYR 418 H -0.25 0.04 0.06 -0.55 8.29 7.60 3dwhA1 TYR 418 HA 0.09 0.15 0.72 -0.75 4.56 4.77 3dwhA1 TYR 418 HB2 -0.15 -0.07 0.12 -0.04 3.06 2.92 3dwhA1 TYR 418 HB3 -0.00 0.05 0.05 -0.04 2.98 3.03 3dwhA1 TYR 418 HD2 -0.01 0.14 0.07 -0.04 7.15 7.31 3dwhA1 TYR 418 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.68 3dwhA1 GLY 419 H 0.21 0.18 0.16 -0.55 8.43 8.43 3dwhA1 GLY 419 HA2 0.16 -0.07 0.27 -0.51 4.01 3.85 3dwhA1 GLY 419 HA3 0.15 0.18 0.74 -0.51 4.01 4.57 3dwhA1 PRO 420 HA 0.10 0.02 0.39 -0.51 4.44 4.44 3dwhA1 PRO 420 HB2 0.09 0.01 -0.10 -0.04 2.28 2.23 3dwhA1 PRO 420 HB3 0.15 0.04 0.05 -0.04 2.02 2.22 3dwhA1 PRO 420 HG2 0.11 -0.01 0.07 -0.04 2.03 2.15 3dwhA1 PRO 420 HG3 0.19 -0.03 0.06 -0.04 2.03 2.21 3dwhA1 PRO 420 HD2 0.11 0.14 0.17 -0.04 3.68 4.06 3dwhA1 PRO 420 HD3 0.13 0.07 0.20 -0.04 3.65 4.02 3dwhA1 ILE 421 H -0.08 0.08 0.11 -0.55 8.25 7.80 3dwhA1 ILE 421 HA -0.02 0.24 0.72 -0.75 4.18 4.37 3dwhA1 ILE 421 HB -0.06 -0.11 0.05 -0.04 1.89 1.73 3dwhA1 ILE 421 HG12 -0.08 -0.08 -0.04 -0.04 1.49 1.26 3dwhA1 ILE 421 HG13 -0.07 -0.10 -0.32 -0.04 1.21 0.67 3dwhA1 ILE 421 HG23 -0.04 0.08 -0.11 -0.04 0.93 0.83 3dwhA1 ILE 421 HD13 -0.04 0.06 -0.14 -0.04 0.88 0.72 3dwhA1 PRO 422 HA 0.01 -0.06 0.36 -0.51 4.44 4.24 3dwhA1 PRO 422 HB2 -0.03 0.03 0.05 -0.04 2.28 2.29 3dwhA1 PRO 422 HB3 -0.02 -0.02 0.05 -0.04 2.02 2.00 3dwhA1 PRO 422 HG2 -0.07 0.04 0.05 -0.04 2.03 2.01 3dwhA1 PRO 422 HG3 -0.03 0.03 0.03 -0.04 2.03 2.03 3dwhA1 PRO 422 HD2 -0.06 0.09 0.15 -0.04 3.68 3.82 3dwhA1 PRO 422 HD3 -0.03 0.39 0.21 -0.04 3.65 4.18 3dwhA1 GLY 423 H 0.01 0.07 0.11 -0.55 8.43 8.07 3dwhA1 GLY 423 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 3dwhA1 GLY 423 HA3 0.01 0.10 0.51 -0.51 4.01 4.12 3dwhA1 ILE 424 H 0.02 0.50 -0.23 -0.55 8.25 7.99 3dwhA1 ILE 424 HA 0.04 0.21 1.00 -0.75 4.18 4.68 3dwhA1 ILE 424 HB -0.02 -0.00 0.13 -0.04 1.89 1.96 3dwhA1 ILE 424 HG12 0.13 0.04 -0.18 -0.04 1.49 1.44 3dwhA1 ILE 424 HG13 0.05 0.09 -0.39 -0.04 1.21 0.92 3dwhA1 ILE 424 HG23 0.20 -0.03 -0.06 -0.04 0.93 1.00 3dwhA1 ILE 424 HD13 0.15 -0.01 -0.06 -0.04 0.88 0.92 3dwhA1 PRO 425 HA 0.11 0.01 0.53 -0.51 4.44 4.58 3dwhA1 PRO 425 HB2 0.01 0.18 -0.09 -0.04 2.28 2.34 3dwhA1 PRO 425 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 3dwhA1 PRO 425 HG2 -0.02 -0.03 -0.08 -0.04 2.03 1.86 3dwhA1 PRO 425 HG3 -0.01 0.07 -0.03 -0.04 2.03 2.01 3dwhA1 PRO 425 HD2 -0.00 0.16 0.15 -0.04 3.68 3.94 3dwhA1 PRO 425 HD3 0.01 0.10 -0.23 -0.04 3.65 3.50 3dwhA1 VAL 426 H 0.10 0.07 0.12 -0.55 8.24 7.97 3dwhA1 VAL 426 HA 0.02 0.07 0.42 -0.75 4.13 3.89 3dwhA1 VAL 426 HB -0.06 -0.04 0.06 -0.04 2.12 2.04 3dwhA1 VAL 426 HG13 -0.20 0.04 -0.14 -0.04 0.97 0.63 3dwhA1 VAL 426 HG23 -0.16 -0.02 -0.10 -0.04 0.95 0.64 3dwhA1 GLY 427 H -0.01 0.68 0.35 -0.55 8.43 8.91 3dwhA1 GLY 427 HA2 -0.05 -0.04 0.31 -0.51 4.01 3.72 3dwhA1 GLY 427 HA3 -0.06 0.18 0.77 -0.51 4.01 4.39 3dwhA1 THR 428 H -0.02 0.42 -0.06 -0.55 8.28 8.07 3dwhA1 THR 428 HA -0.30 0.03 0.45 -0.75 4.39 3.81 3dwhA1 THR 428 HB -0.33 -0.09 0.09 -0.04 4.32 3.95 3dwhA1 THR 428 HG23 -1.08 -0.01 -0.08 -0.04 1.22 0.01 3dwhA1 MET 429 H -0.56 0.22 0.23 -0.55 8.47 7.81 3dwhA1 MET 429 HA -0.24 0.38 1.14 -0.75 4.52 5.05 3dwhA1 MET 429 HB2 -0.23 -0.05 -0.10 -0.04 2.15 1.72 3dwhA1 MET 429 HB3 -0.16 -0.05 0.01 -0.04 2.03 1.78 3dwhA1 MET 429 HG2 -0.06 -0.00 -0.10 -0.04 2.63 2.42 3dwhA1 MET 429 HG3 -0.13 0.29 -0.34 -0.04 2.56 2.35 3dwhA1 MET 429 HE3 -0.10 0.07 -0.29 -0.04 2.10 1.75 3dwhA1 TRP 430 H 0.17 0.68 0.34 -0.55 7.97 8.62 3dwhA1 TRP 430 HA -0.12 0.13 0.94 -0.75 4.62 4.81 3dwhA1 TRP 430 HB2 -0.03 -0.01 -0.03 -0.04 3.23 3.12 3dwhA1 TRP 430 HB3 -0.03 -0.10 0.02 -0.04 3.23 3.08 3dwhA1 TRP 430 HD1 -0.01 -0.05 -0.08 -0.04 7.22 7.04 3dwhA1 TRP 430 HE1 -0.00 0.06 -0.09 -0.04 10.20 10.13 3dwhA1 TRP 430 HE3 0.02 -0.02 -0.27 -0.04 7.59 7.27 3dwhA1 TRP 430 HZ2 -0.03 0.08 -0.08 -0.04 7.44 7.38 3dwhA1 TRP 430 HZ3 0.11 -0.04 -0.24 -0.04 7.13 6.92 3dwhA1 TRP 430 HH2 -0.01 0.04 -0.10 -0.04 7.19 7.08 3dwhA1 ARG 431 H -0.16 0.65 0.28 -0.55 8.46 8.67 3dwhA1 ARG 431 HA -0.33 0.03 0.51 -0.75 4.34 3.80 3dwhA1 ARG 431 HB2 -0.70 0.03 0.06 -0.04 1.90 1.25 3dwhA1 ARG 431 HB3 -0.52 -0.03 0.23 -0.04 1.80 1.45 3dwhA1 ARG 431 HG2 -0.55 0.01 0.00 -0.04 1.67 1.10 3dwhA1 ARG 431 HG3 -2.22 -0.02 -0.16 -0.04 1.67 -0.77 3dwhA1 ARG 431 HD2 -0.34 -0.06 0.14 -0.04 3.22 2.92 3dwhA1 ARG 431 HD3 -0.09 0.03 -0.00 -0.04 3.22 3.11 3dwhA1 PHE 432 H 0.02 0.10 -0.02 -0.55 8.34 7.89 3dwhA1 PHE 432 HA -0.00 0.31 1.04 -0.75 4.62 5.21 3dwhA1 PHE 432 HB2 -0.03 -0.07 0.04 -0.04 3.15 3.05 3dwhA1 PHE 432 HB3 -0.03 -0.06 0.08 -0.04 3.06 3.01 3dwhA1 PHE 432 HD2 -0.08 -0.01 0.03 -0.04 7.28 7.19 3dwhA1 PHE 432 HE2 -0.45 0.03 0.00 -0.04 7.38 6.92 3dwhA1 PHE 432 HZ -1.25 0.06 -0.02 -0.04 7.32 6.07 3dwhA1 ARG 433 H 0.18 0.22 0.16 -0.55 8.46 8.47 3dwhA1 ARG 433 HA 0.01 0.10 0.35 -0.75 4.34 4.05 3dwhA1 ARG 433 HB2 0.08 -0.05 0.14 -0.04 1.90 2.04 3dwhA1 ARG 433 HB3 0.06 0.18 -0.02 -0.04 1.80 1.97 3dwhA1 ARG 433 HG2 0.05 -0.08 0.01 -0.04 1.67 1.61 3dwhA1 ARG 433 HG3 0.03 0.06 0.02 -0.04 1.67 1.74 3dwhA1 ARG 433 HD2 0.01 -0.08 -0.06 -0.04 3.22 3.05 3dwhA1 ARG 433 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 3dwhA1 VAL 434 H 0.09 0.07 -0.13 -0.55 8.24 7.72 3dwhA1 VAL 434 HA -0.00 0.15 0.50 -0.75 4.13 4.04 3dwhA1 VAL 434 HB -0.02 0.03 0.09 -0.04 2.12 2.18 3dwhA1 VAL 434 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 3dwhA1 VAL 434 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.84 3dwhA1 GLN 435 H 0.06 0.12 -0.35 -0.55 8.47 7.74 3dwhA1 GLN 435 HA -0.04 0.08 0.44 -0.75 4.36 4.09 3dwhA1 GLN 435 HB2 0.10 0.15 0.09 -0.04 2.15 2.46 3dwhA1 GLN 435 HB3 0.21 0.06 -0.05 -0.04 2.02 2.20 3dwhA1 GLN 435 HG2 0.15 0.05 -0.02 -0.04 2.40 2.55 3dwhA1 GLN 435 HG3 0.17 -0.09 0.00 -0.04 2.39 2.43 3dwhA1 GLN 435 HE21 0.14 0.21 -0.38 -0.04 6.97 6.89 3dwhA1 GLN 435 HE22 0.22 0.05 -0.18 -0.04 7.69 7.75 3dwhA1 VAL 436 H -0.28 0.29 -0.13 -0.55 8.24 7.57 3dwhA1 VAL 436 HA -1.60 0.02 0.38 -0.75 4.13 2.18 3dwhA1 VAL 436 HB -0.21 0.17 0.06 -0.04 2.12 2.09 3dwhA1 VAL 436 HG13 -0.35 -0.01 -0.18 -0.04 0.97 0.39 3dwhA1 VAL 436 HG23 -0.21 0.03 -0.13 -0.04 0.95 0.60 3dwhA1 SER 437 H -0.17 0.50 -0.25 -0.55 8.46 7.99 3dwhA1 SER 437 HA -0.15 0.17 0.14 -0.75 4.49 3.89 3dwhA1 SER 437 HB2 -0.07 -0.01 0.14 -0.04 3.95 3.96 3dwhA1 SER 437 HB3 -0.09 -0.06 -0.03 -0.04 3.93 3.71 3dwhA1 GLU 438 H -0.14 0.42 -0.15 -0.55 8.60 8.18 3dwhA1 GLU 438 HA -0.06 0.02 0.33 -0.75 4.29 3.83 3dwhA1 GLU 438 HB2 -0.05 -0.00 0.11 -0.04 2.09 2.11 3dwhA1 GLU 438 HB3 -0.05 0.01 0.12 -0.04 1.99 2.04 3dwhA1 GLU 438 HG2 0.00 0.05 -0.12 -0.04 2.34 2.23 3dwhA1 GLU 438 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.32 3dwhA1 SER 439 H -0.23 0.45 -0.31 -0.55 8.46 7.82 3dwhA1 SER 439 HA 0.01 0.04 0.42 -0.75 4.49 4.21 3dwhA1 SER 439 HB2 0.17 -0.00 0.04 -0.04 3.95 4.13 3dwhA1 SER 439 HB3 -0.12 0.03 0.08 -0.04 3.93 3.88 3dwhA1 GLY 440 H -0.14 0.40 -0.61 -0.55 8.43 7.54 3dwhA1 GLY 440 HA2 -0.08 -0.03 0.20 -0.51 4.01 3.59 3dwhA1 GLY 440 HA3 -0.07 0.16 0.49 -0.51 4.01 4.08 3dwhA1 VAL 441 H -0.19 0.14 -0.40 -0.55 8.24 7.24 3dwhA1 VAL 441 HA -0.08 0.12 0.22 -0.75 4.13 3.63 3dwhA1 VAL 441 HB -0.33 -0.03 -0.03 -0.04 2.12 1.69 3dwhA1 VAL 441 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.64 3dwhA1 VAL 441 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 3dwhA1 HIS 442 H -0.12 0.26 -0.38 -0.55 8.41 7.62 3dwhA1 HIS 442 HA 0.01 0.11 0.32 -0.75 4.63 4.32 3dwhA1 HIS 442 HB2 -0.02 0.06 -0.26 -0.04 3.26 3.01 3dwhA1 HIS 442 HB3 -0.10 -0.07 -0.14 -0.04 3.20 2.85 3dwhA1 HIS 442 HD2 -0.04 0.04 -0.25 -0.04 6.97 6.67 3dwhA1 HIS 442 HE1 0.04 -0.19 -0.72 -0.04 7.75 6.84 3dwhA1 ARG 443 H -0.20 0.17 -0.16 -0.55 8.46 7.72 3dwhA1 ARG 443 HA -0.19 0.13 0.14 -0.75 4.34 3.66 3dwhA1 ARG 443 HB2 -0.17 0.07 0.03 -0.04 1.90 1.78 3dwhA1 ARG 443 HB3 -0.64 -0.04 0.03 -0.04 1.80 1.12 3dwhA1 ARG 443 HG2 -0.26 -0.06 -0.07 -0.04 1.67 1.24 3dwhA1 ARG 443 HG3 -0.27 -0.08 -0.35 -0.04 1.67 0.92 3dwhA1 ARG 443 HD2 -0.10 -0.07 -0.05 -0.04 3.22 2.97 3dwhA1 ARG 443 HD3 -0.12 0.07 -0.01 -0.04 3.22 3.13 3dwhA1 PRO 444 HA -0.17 -0.10 0.36 -0.51 4.44 4.02 3dwhA1 PRO 444 HB2 -0.15 0.32 -0.17 -0.04 2.28 2.23 3dwhA1 PRO 444 HB3 -0.11 -0.21 0.06 -0.04 2.02 1.72 3dwhA1 PRO 444 HG2 -0.20 0.13 -0.22 -0.04 2.03 1.71 3dwhA1 PRO 444 HG3 -0.33 -0.03 0.03 -0.04 2.03 1.66 3dwhA1 PRO 444 HD2 -1.25 0.14 -0.32 -0.04 3.68 2.21 3dwhA1 PRO 444 HD3 -0.75 0.02 0.02 -0.04 3.65 2.89 3dwhA1 HIS 445 H 0.04 0.04 0.18 -0.55 8.41 8.13 3dwhA1 HIS 445 HA -0.05 0.14 0.52 -0.75 4.63 4.50 3dwhA1 HIS 445 HB2 -0.06 0.06 0.14 -0.04 3.26 3.36 3dwhA1 HIS 445 HB3 -0.05 -0.11 0.14 -0.04 3.20 3.14 3dwhA1 HIS 445 HD2 -0.03 -0.02 -0.04 -0.04 6.97 6.83 3dwhA1 HIS 445 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.62 3dwhA1 VAL 446 H -0.03 -0.11 -0.04 -0.55 8.24 7.51 3dwhA1 VAL 446 HA -0.19 0.23 0.75 -0.75 4.13 4.17 3dwhA1 VAL 446 HB -0.04 -0.10 0.12 -0.04 2.12 2.05 3dwhA1 VAL 446 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.74 3dwhA1 VAL 446 HG23 -0.14 -0.00 -0.08 -0.04 0.95 0.69 3dwhA1 ALA 447 H -0.01 -0.08 0.04 -0.55 8.40 7.81 3dwhA1 ALA 447 HA 0.03 -0.03 0.29 -0.75 4.34 3.89 3dwhA1 ALA 447 HB3 0.03 0.00 0.14 -0.04 1.41 1.54 3dwhA1 GLY 448 H 0.08 0.05 0.19 -0.55 8.43 8.20 3dwhA1 GLY 448 HA2 0.07 0.17 0.55 -0.51 4.01 4.29 3dwhA1 GLY 448 HA3 0.10 0.04 0.37 -0.51 4.01 4.01 3dwhA1 ILE 449 H 0.14 0.02 -0.15 -0.55 8.25 7.71 3dwhA1 ILE 449 HA 0.15 0.38 0.97 -0.75 4.18 4.92 3dwhA1 ILE 449 HB 0.04 -0.19 -0.01 -0.04 1.89 1.69 3dwhA1 ILE 449 HG12 -0.17 0.14 -0.05 -0.04 1.49 1.37 3dwhA1 ILE 449 HG13 0.08 -0.05 -0.31 -0.04 1.21 0.89 3dwhA1 ILE 449 HG23 -0.07 0.01 -0.28 -0.04 0.93 0.55 3dwhA1 ILE 449 HD13 -0.16 -0.02 -0.17 -0.04 0.88 0.49 3dwhA1 HIS 450 H 0.21 0.73 0.25 -0.55 8.41 9.06 3dwhA1 HIS 450 HA -0.00 0.09 0.91 -0.75 4.63 4.88 3dwhA1 HIS 450 HB2 -0.19 0.03 -0.03 -0.04 3.26 3.03 3dwhA1 HIS 450 HB3 0.09 0.03 0.18 -0.04 3.20 3.46 3dwhA1 HIS 450 HD2 0.06 -0.04 0.05 -0.04 6.97 6.99 3dwhA1 HIS 450 HE1 -0.15 -0.07 -0.20 -0.04 7.75 7.29 3dwhA1 GLY 451 H 0.10 0.27 0.14 -0.55 8.43 8.39 3dwhA1 GLY 451 HA2 -0.69 0.18 0.48 -0.51 4.01 3.48 3dwhA1 GLY 451 HA3 -0.28 0.02 0.42 -0.51 4.01 3.66 3dwhA1 ARG 452 H -0.26 0.65 0.30 -0.55 8.46 8.59 3dwhA1 ARG 452 HA -0.01 0.15 1.01 -0.75 4.34 4.74 3dwhA1 ARG 452 HB2 0.04 0.07 0.13 -0.04 1.90 2.10 3dwhA1 ARG 452 HB3 0.02 -0.08 -0.01 -0.04 1.80 1.69 3dwhA1 ARG 452 HG2 0.06 -0.01 0.01 -0.04 1.67 1.69 3dwhA1 ARG 452 HG3 0.12 -0.00 -0.28 -0.04 1.67 1.46 3dwhA1 ARG 452 HD2 0.13 0.06 -0.03 -0.04 3.22 3.33 3dwhA1 ARG 452 HD3 0.06 -0.00 -0.03 -0.04 3.22 3.20 3dwhA1 SER 453 H -0.02 0.16 0.10 -0.55 8.46 8.15 3dwhA1 SER 453 HA -0.07 0.08 0.09 -0.75 4.49 3.84 3dwhA1 SER 453 HB2 -0.04 0.03 0.07 -0.04 3.95 3.97 3dwhA1 SER 453 HB3 -0.04 -0.11 0.18 -0.04 3.93 3.92 3dwhA1 ASN 454 H -0.01 -0.00 -0.45 -0.55 8.53 7.51 3dwhA1 ASN 454 HA -0.02 0.24 0.78 -0.75 4.76 5.00 3dwhA1 ASN 454 HB2 0.00 0.07 0.16 -0.04 2.88 3.07 3dwhA1 ASN 454 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.70 3dwhA1 ASN 454 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 3dwhA1 ASN 454 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 3dwhA1 ASP 455 H -0.03 0.43 -0.23 -0.55 8.40 8.03 3dwhA1 ASP 455 HA 0.05 0.20 0.88 -0.75 4.63 5.01 3dwhA1 ASP 455 HB2 0.06 -0.04 -0.22 -0.04 2.71 2.47 3dwhA1 ASP 455 HB3 0.04 -0.13 0.14 -0.04 2.70 2.71 3dwhA1 GLY 456 H -0.11 0.22 0.31 -0.55 8.43 8.30 3dwhA1 GLY 456 HA2 -0.08 0.24 0.47 -0.51 4.01 4.14 3dwhA1 GLY 456 HA3 0.09 0.19 0.26 -0.51 4.01 4.04 3dwhA1 ALA 457 H -0.10 0.33 0.07 -0.55 8.40 8.15 3dwhA1 ALA 457 HA -0.52 0.01 0.93 -0.75 4.34 4.01 3dwhA1 ALA 457 HB3 -0.17 -0.01 -0.14 -0.04 1.41 1.04 3dwhA1 TYR 458 H -0.58 0.50 0.37 -0.55 8.29 8.02 3dwhA1 TYR 458 HA -0.10 0.24 0.87 -0.75 4.56 4.81 3dwhA1 TYR 458 HB2 -0.18 -0.08 0.05 -0.04 3.06 2.82 3dwhA1 TYR 458 HB3 -0.20 0.30 0.11 -0.04 2.98 3.15 3dwhA1 TYR 458 HD2 -1.15 0.01 -0.31 -0.04 7.15 5.65 3dwhA1 TYR 458 HE2 -0.60 -0.05 -0.19 -0.04 6.85 5.96 3dwhA1 SER 459 H 0.07 0.19 0.31 -0.55 8.46 8.48 3dwhA1 SER 459 HA 0.14 0.21 0.78 -0.75 4.49 4.86 3dwhA1 SER 459 HB2 0.25 0.06 0.15 -0.04 3.95 4.36 3dwhA1 SER 459 HB3 0.21 0.22 -0.03 -0.04 3.93 4.28 3dwhA1 LEU 460 H 0.04 0.71 0.38 -0.55 8.37 8.95 3dwhA1 LEU 460 HA -0.05 0.20 0.74 -0.75 4.35 4.49 3dwhA1 LEU 460 HB2 -0.21 0.09 0.14 -0.04 1.64 1.62 3dwhA1 LEU 460 HB3 -0.16 -0.05 -0.09 -0.04 1.64 1.29 3dwhA1 LEU 460 HG -0.08 0.01 -0.17 -0.04 1.64 1.36 3dwhA1 LEU 460 HD13 -0.19 -0.00 -0.41 -0.04 0.93 0.29 3dwhA1 LEU 460 HD23 -0.56 -0.02 -0.20 -0.04 0.89 0.07 3dwhA1 VAL 461 H -0.20 0.67 0.34 -0.55 8.24 8.50 3dwhA1 VAL 461 HA -0.18 0.25 1.03 -0.75 4.13 4.48 3dwhA1 VAL 461 HB -0.18 -0.01 0.09 -0.04 2.12 1.97 3dwhA1 VAL 461 HG13 -0.07 -0.03 -0.24 -0.04 0.97 0.59 3dwhA1 VAL 461 HG23 -0.66 0.00 -0.17 -0.04 0.95 0.08 3dwhA1 LEU 462 H -0.13 0.70 0.37 -0.55 8.37 8.76 3dwhA1 LEU 462 HA -0.04 0.14 0.85 -0.75 4.35 4.54 3dwhA1 LEU 462 HB2 -0.22 -0.01 0.24 -0.04 1.64 1.60 3dwhA1 LEU 462 HB3 -0.21 -0.04 0.02 -0.04 1.64 1.37 3dwhA1 LEU 462 HG -0.55 0.03 -0.15 -0.04 1.64 0.93 3dwhA1 LEU 462 HD13 -1.25 -0.00 -0.10 -0.04 0.93 -0.46 3dwhA1 LEU 462 HD23 -0.26 0.03 -0.07 -0.04 0.89 0.55 3dwhA1 ALA 463 H -0.02 0.29 0.09 -0.55 8.40 8.21 3dwhA1 ALA 463 HA -0.03 0.06 0.78 -0.75 4.34 4.39 3dwhA1 ALA 463 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.30 3dwhA1 GLY 464 H -0.04 0.06 -0.01 -0.55 8.43 7.90 3dwhA1 GLY 464 HA2 -0.02 0.07 0.34 -0.51 4.01 3.89 3dwhA1 GLY 464 HA3 -0.02 0.15 0.42 -0.51 4.01 4.05 3dwhA1 GLY 465 H -0.01 0.05 0.06 -0.55 8.43 7.98 3dwhA1 GLY 465 HA2 0.01 -0.07 0.39 -0.51 4.01 3.83 3dwhA1 GLY 465 HA3 0.01 0.19 0.74 -0.51 4.01 4.45 3dwhA1 TYR 466 H 0.08 0.08 0.10 -0.55 8.29 8.00 3dwhA1 TYR 466 HA -0.02 -0.10 0.47 -0.75 4.56 4.15 3dwhA1 TYR 466 HB2 -0.07 0.07 -0.00 -0.04 3.06 3.02 3dwhA1 TYR 466 HB3 -0.06 0.08 0.25 -0.04 2.98 3.21 3dwhA1 TYR 466 HD2 -0.02 0.03 -0.02 -0.04 7.15 7.10 3dwhA1 TYR 466 HE2 0.00 0.01 0.01 -0.04 6.85 6.84 3dwhA1 GLU 467 H -0.40 0.10 0.12 -0.55 8.60 7.88 3dwhA1 GLU 467 HA -0.08 0.14 0.27 -0.75 4.29 3.86 3dwhA1 ASP 468 H -0.46 -0.07 -0.33 -0.55 8.40 6.99 3dwhA1 ASP 468 HA -0.01 0.14 0.37 -0.75 4.63 4.38 3dwhA1 ASP 468 HB2 0.19 -0.08 -0.03 -0.04 2.71 2.75 3dwhA1 ASP 468 HB3 0.19 0.04 -0.01 -0.04 2.70 2.87 3dwhA1 ASP 469 H 0.12 0.25 -0.43 -0.55 8.40 7.79 3dwhA1 ASP 469 HA 0.18 -0.06 0.37 -0.75 4.63 4.37 3dwhA1 ASP 469 HB2 0.09 0.19 0.06 -0.04 2.71 3.01 3dwhA1 ASP 469 HB3 0.12 0.13 -0.06 -0.04 2.70 2.85 3dwhA1 VAL 470 H 0.17 0.04 0.26 -0.55 8.24 8.15 3dwhA1 VAL 470 HA -0.01 0.30 0.95 -0.75 4.13 4.61 3dwhA1 VAL 470 HB -0.01 0.00 0.05 -0.04 2.12 2.11 3dwhA1 VAL 470 HG13 0.13 0.04 -0.11 -0.04 0.97 0.99 3dwhA1 VAL 470 HG23 0.27 -0.03 -0.02 -0.04 0.95 1.13 3dwhA1 ASP 471 H -0.24 0.37 0.20 -0.55 8.40 8.18 3dwhA1 ASP 471 HA -0.04 0.13 0.98 -0.75 4.63 4.94 3dwhA1 ASP 471 HB2 -0.09 0.07 -0.03 -0.04 2.71 2.61 3dwhA1 ASP 471 HB3 -0.12 0.07 0.23 -0.04 2.70 2.84 3dwhA1 HIS 472 H -0.35 0.72 0.25 -0.55 8.41 8.49 3dwhA1 HIS 472 HA -0.15 0.18 0.92 -0.75 4.63 4.84 3dwhA1 HIS 472 HB2 -1.95 0.05 0.08 -0.04 3.26 1.40 3dwhA1 HIS 472 HB3 -0.61 -0.03 0.21 -0.04 3.20 2.72 3dwhA1 HIS 472 HD2 -0.11 0.00 -0.16 -0.04 6.97 6.66 3dwhA1 HIS 472 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 3dwhA1 GLY 473 H -0.53 0.14 -0.18 -0.55 8.43 7.31 3dwhA1 GLY 473 HA2 -1.34 0.03 0.28 -0.51 4.01 2.47 3dwhA1 GLY 473 HA3 -1.96 0.09 0.39 -0.51 4.01 2.02 3dwhA1 ASN 474 H -0.08 0.35 0.25 -0.55 8.53 8.50 3dwhA1 ASN 474 HA 0.32 0.14 0.61 -0.75 4.76 5.07 3dwhA1 ASN 474 HB2 0.22 0.03 0.17 -0.04 2.88 3.26 3dwhA1 ASN 474 HB3 0.23 0.01 0.07 -0.04 2.79 3.06 3dwhA1 ASN 474 HD21 0.09 0.01 0.05 -0.04 7.03 7.13 3dwhA1 ASN 474 HD22 0.13 0.03 0.07 -0.04 7.74 7.94 3dwhA1 PHE 475 H -0.11 0.13 -0.41 -0.55 8.34 7.40 3dwhA1 PHE 475 HA 0.11 0.29 0.44 -0.75 4.62 4.70 3dwhA1 PHE 475 HB2 -0.03 0.09 0.13 -0.04 3.15 3.30 3dwhA1 PHE 475 HB3 -0.04 0.03 0.11 -0.04 3.06 3.12 3dwhA1 PHE 475 HD2 0.06 -0.00 -0.19 -0.04 7.28 7.11 3dwhA1 PHE 475 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 3dwhA1 PHE 475 HZ -0.26 0.01 -0.03 -0.04 7.32 7.00 3dwhA1 PHE 476 H -0.06 0.64 0.32 -0.55 8.34 8.69 3dwhA1 PHE 476 HA 0.03 0.04 0.62 -0.75 4.62 4.56 3dwhA1 PHE 476 HB2 -0.01 0.22 0.31 -0.04 3.15 3.63 3dwhA1 PHE 476 HB3 -0.10 -0.11 -0.02 -0.04 3.06 2.79 3dwhA1 PHE 476 HD2 -0.02 0.13 -0.37 -0.04 7.28 6.98 3dwhA1 PHE 476 HE2 -0.71 0.01 -0.25 -0.04 7.38 6.39 3dwhA1 PHE 476 HZ -0.30 0.02 -0.23 -0.04 7.32 6.77 3dwhA1 THR 477 H 0.29 0.54 0.43 -0.55 8.28 8.99 3dwhA1 THR 477 HA 0.22 0.39 1.20 -0.75 4.39 5.45 3dwhA1 THR 477 HB 0.24 -0.00 0.16 -0.04 4.32 4.67 3dwhA1 THR 477 HG23 0.35 -0.00 -0.01 -0.04 1.22 1.51 3dwhA1 TYR 478 H 0.23 0.37 0.37 -0.55 8.29 8.72 3dwhA1 TYR 478 HA 0.16 0.13 0.81 -0.75 4.56 4.91 3dwhA1 TYR 478 HB2 0.38 0.05 -0.38 -0.04 3.06 3.06 3dwhA1 TYR 478 HB3 0.17 -0.03 -0.09 -0.04 2.98 2.99 3dwhA1 TYR 478 HD2 0.02 -0.04 -0.24 -0.04 7.15 6.85 3dwhA1 TYR 478 HE2 -0.07 -0.00 -0.10 -0.04 6.85 6.63 3dwhA1 THR 479 H -0.61 0.24 0.19 -0.55 8.28 7.55 3dwhA1 THR 479 HA -0.11 0.24 1.09 -0.75 4.39 4.86 3dwhA1 THR 479 HB -0.38 0.01 0.11 -0.04 4.32 4.02 3dwhA1 THR 479 HG23 -0.72 0.05 -0.03 -0.04 1.22 0.48 3dwhA1 GLY 480 H 0.08 0.82 0.32 -0.55 8.43 9.10 3dwhA1 GLY 480 HA2 0.13 0.03 0.42 -0.51 4.01 4.08 3dwhA1 GLY 480 HA3 0.22 -0.04 0.40 -0.51 4.01 4.08 3dwhA1 SER 481 H 0.07 0.06 0.21 -0.55 8.46 8.25 3dwhA1 SER 481 HA -0.01 0.26 0.85 -0.75 4.49 4.83 3dwhA1 SER 481 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 3dwhA1 SER 481 HB3 0.01 0.08 -0.00 -0.04 3.93 3.98 3dwhA1 GLY 482 H 0.01 0.17 0.19 -0.55 8.43 8.25 3dwhA1 GLY 482 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 3dwhA1 GLY 482 HA3 0.02 0.11 0.72 -0.51 4.01 4.35 3dwhA1 GLY 483 H -0.01 0.10 0.06 -0.55 8.43 8.04 3dwhA1 GLY 483 HA2 -0.09 -0.01 0.12 -0.51 4.01 3.53 3dwhA1 GLY 483 HA3 -0.06 0.26 -0.14 -0.51 4.01 3.55 3dwhA1 SER 496 HA -0.15 -0.08 0.36 -0.75 4.49 3.87 3dwhA1 SER 496 HB2 -0.07 -0.08 0.19 -0.04 3.95 3.95 3dwhA1 SER 496 HB3 -0.14 0.33 0.83 -0.04 3.93 4.91 3dwhA1 CYS 497 H -0.52 0.49 -0.63 -0.55 8.50 7.28 3dwhA1 CYS 497 HA -1.20 0.04 0.17 -0.75 4.58 2.84 3dwhA1 CYS 497 HB2 -0.18 -0.10 0.16 -0.04 2.97 2.81 3dwhA1 CYS 497 HB3 -0.27 0.16 -0.01 -0.04 2.97 2.82 3dwhA1 ASP 498 H -0.05 0.12 0.11 -0.55 8.40 8.03 3dwhA1 ASP 498 HA 0.05 0.01 0.59 -0.75 4.63 4.53 3dwhA1 ASP 498 HB2 0.03 -0.00 0.10 -0.04 2.71 2.80 3dwhA1 ASP 498 HB3 0.03 0.15 -0.00 -0.04 2.70 2.84 3dwhA1 GLN 499 H -0.00 0.70 0.26 -0.55 8.47 8.88 3dwhA1 GLN 499 HA 0.08 -0.02 0.65 -0.75 4.36 4.33 3dwhA1 GLN 499 HB2 0.07 -0.09 0.08 -0.04 2.15 2.17 3dwhA1 GLN 499 HB3 0.33 0.04 -0.01 -0.04 2.02 2.34 3dwhA1 GLN 499 HG2 0.05 -0.03 -0.44 -0.04 2.40 1.94 3dwhA1 GLN 499 HG3 0.02 0.11 -0.06 -0.04 2.39 2.41 3dwhA1 GLN 499 HE21 -0.07 0.32 -0.29 -0.04 6.97 6.89 3dwhA1 GLN 499 HE22 -0.02 0.07 -0.23 -0.04 7.69 7.47 3dwhA1 LYS 500 H 0.16 0.10 0.20 -0.55 8.42 8.33 3dwhA1 LYS 500 HA 0.37 0.23 0.74 -0.75 4.32 4.90 3dwhA1 LYS 500 HB2 0.07 -0.07 0.04 -0.04 1.87 1.87 3dwhA1 LYS 500 HB3 0.08 0.01 -0.08 -0.04 1.79 1.76 3dwhA1 LYS 500 HG2 0.09 0.09 -0.21 -0.04 1.46 1.39 3dwhA1 LYS 500 HG3 0.06 -0.00 -0.05 -0.04 1.46 1.42 3dwhA1 LYS 500 HD2 0.11 -0.02 -0.03 -0.04 1.69 1.70 3dwhA1 LYS 500 HD3 0.16 0.10 -0.12 -0.04 1.68 1.78 3dwhA1 LYS 500 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.93 3dwhA1 LYS 500 HE3 0.07 0.02 -0.04 -0.04 2.99 3.00 3dwhA1 LEU 501 H 0.07 0.23 0.01 -0.55 8.37 8.13 3dwhA1 LEU 501 HA -0.45 0.10 0.55 -0.75 4.35 3.80 3dwhA1 LEU 501 HB2 -0.57 0.03 0.05 -0.04 1.64 1.11 3dwhA1 LEU 501 HB3 -0.25 0.00 0.15 -0.04 1.64 1.50 3dwhA1 LEU 501 HG -0.46 -0.01 -0.17 -0.04 1.64 0.96 3dwhA1 LEU 501 HD13 -1.54 0.00 -0.19 -0.04 0.93 -0.84 3dwhA1 LEU 501 HD23 -0.43 0.01 -0.17 -0.04 0.89 0.26 3dwhA1 THR 502 H -0.06 0.49 -0.25 -0.55 8.28 7.91 3dwhA1 THR 502 HA -0.06 0.24 0.66 -0.75 4.39 4.48 3dwhA1 THR 502 HB -0.02 -0.04 0.11 -0.04 4.32 4.33 3dwhA1 THR 502 HG23 0.00 0.01 -0.22 -0.04 1.22 0.97 3dwhA1 ASN 503 H -0.03 0.18 0.12 -0.55 8.53 8.25 3dwhA1 ASN 503 HA -0.02 0.07 0.37 -0.75 4.76 4.41 3dwhA1 ASN 503 HB2 -0.01 0.07 -0.12 -0.04 2.88 2.78 3dwhA1 ASN 503 HB3 -0.01 0.02 0.20 -0.04 2.79 2.96 3dwhA1 ASN 503 HD21 -0.00 0.07 -0.01 -0.04 7.03 7.05 3dwhA1 ASN 503 HD22 0.00 -0.00 -0.08 -0.04 7.74 7.62 3dwhA1 THR 504 H -0.02 0.16 0.19 -0.55 8.28 8.06 3dwhA1 THR 504 HA -0.08 0.07 0.15 -0.75 4.39 3.78 3dwhA1 THR 504 HB -0.04 0.06 -0.06 -0.04 4.32 4.24 3dwhA1 THR 504 HG23 0.01 0.04 -0.04 -0.04 1.22 1.18 3dwhA1 ASN 505 H -0.04 0.18 -0.00 -0.55 8.53 8.12 3dwhA1 ASN 505 HA -0.02 0.06 0.45 -0.75 4.76 4.49 3dwhA1 ASN 505 HB2 -0.08 0.18 0.26 -0.04 2.88 3.20 3dwhA1 ASN 505 HB3 -0.17 0.00 0.02 -0.04 2.79 2.61 3dwhA1 ASN 505 HD21 0.15 0.35 0.25 -0.04 7.03 7.74 3dwhA1 ASN 505 HD22 0.14 0.35 0.20 -0.04 7.74 8.38 3dwhA1 ARG 506 H -0.12 0.31 -0.68 -0.55 8.46 7.42 3dwhA1 ARG 506 HA -0.25 0.06 0.15 -0.75 4.34 3.55 3dwhA1 ARG 506 HB2 -0.12 -0.16 -0.57 -0.04 1.90 1.01 3dwhA1 ARG 506 HB3 -0.10 0.03 -0.17 -0.04 1.80 1.52 3dwhA1 ARG 506 HG2 -0.10 0.13 -0.16 -0.04 1.67 1.50 3dwhA1 ARG 506 HG3 -0.15 -0.04 -0.08 -0.04 1.67 1.36 3dwhA1 ARG 506 HD2 -0.07 0.05 0.05 -0.04 3.22 3.21 3dwhA1 ARG 506 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.10 3dwhA1 ALA 507 H -0.12 0.32 -0.29 -0.55 8.40 7.76 3dwhA1 ALA 507 HA -0.12 0.11 0.13 -0.75 4.34 3.70 3dwhA1 ALA 507 HB3 -0.16 0.00 -0.39 -0.04 1.41 0.82 3dwhA1 LEU 508 H -0.21 0.57 -0.35 -0.55 8.37 7.84 3dwhA1 LEU 508 HA -0.19 0.04 0.29 -0.75 4.35 3.73 3dwhA1 LEU 508 HB2 -0.36 -0.01 -0.02 -0.04 1.64 1.20 3dwhA1 LEU 508 HB3 -0.62 0.05 -0.01 -0.04 1.64 1.02 3dwhA1 LEU 508 HG -0.49 0.01 -0.24 -0.04 1.64 0.88 3dwhA1 LEU 508 HD13 -0.22 0.00 -0.11 -0.04 0.93 0.56 3dwhA1 LEU 508 HD23 -0.99 -0.02 -0.20 -0.04 0.89 -0.36 3dwhA1 ALA 509 H -0.22 0.42 -0.26 -0.55 8.40 7.80 3dwhA1 ALA 509 HA -0.55 -0.01 0.36 -0.75 4.34 3.40 3dwhA1 ALA 509 HB3 -0.73 0.00 0.02 -0.04 1.41 0.65 3dwhA1 LEU 510 H -0.16 0.42 -0.37 -0.55 8.37 7.71 3dwhA1 LEU 510 HA -0.05 0.01 0.33 -0.75 4.35 3.89 3dwhA1 LEU 510 HB2 -0.08 0.07 0.03 -0.04 1.64 1.62 3dwhA1 LEU 510 HB3 -0.04 0.09 -0.03 -0.04 1.64 1.63 3dwhA1 LEU 510 HG -0.10 0.02 -0.09 -0.04 1.64 1.44 3dwhA1 LEU 510 HD13 -0.05 0.00 -0.34 -0.04 0.93 0.50 3dwhA1 LEU 510 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 3dwhA1 ASN 511 H -0.06 0.26 -0.27 -0.55 8.53 7.91 3dwhA1 ASN 511 HA -0.00 -0.00 0.50 -0.75 4.76 4.50 3dwhA1 ASN 511 HB2 -0.01 0.18 0.14 -0.04 2.88 3.15 3dwhA1 ASN 511 HB3 0.04 0.07 0.08 -0.04 2.79 2.94 3dwhA1 ASN 511 HD21 0.15 0.56 0.07 -0.04 7.03 7.77 3dwhA1 ASN 511 HD22 0.07 0.09 -0.25 -0.04 7.74 7.61 3dwhA1 CYS 512 H 0.05 0.28 -0.41 -0.55 8.50 7.88 3dwhA1 CYS 512 HA 0.21 0.11 0.46 -0.75 4.58 4.61 3dwhA1 CYS 512 HB2 0.28 -0.10 -0.06 -0.04 2.97 3.05 3dwhA1 CYS 512 HB3 0.30 0.20 0.01 -0.04 2.97 3.44 3dwhA1 PHE 513 H 0.33 0.14 0.11 -0.55 8.34 8.36 3dwhA1 PHE 513 HA 0.04 0.17 0.37 -0.75 4.62 4.46 3dwhA1 PHE 513 HB2 0.06 0.06 0.01 -0.04 3.15 3.23 3dwhA1 PHE 513 HB3 0.08 -0.15 0.05 -0.04 3.06 3.00 3dwhA1 PHE 513 HD2 0.00 -0.04 -0.08 -0.04 7.28 7.13 3dwhA1 PHE 513 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 3dwhA1 PHE 513 HZ -0.02 -0.05 -0.01 -0.04 7.32 7.20 3dwhA1 ALA 514 H 0.02 0.91 0.03 -0.55 8.40 8.81 3dwhA1 ALA 514 HA -0.10 0.02 0.46 -0.75 4.34 3.97 3dwhA1 ALA 514 HB3 0.07 0.01 -0.28 -0.04 1.41 1.17 3dwhA1 PRO 515 HA -0.02 0.04 0.49 -0.51 4.44 4.44 3dwhA1 PRO 515 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.23 3dwhA1 PRO 515 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 3dwhA1 PRO 515 HG2 -0.03 0.01 0.07 -0.04 2.03 2.03 3dwhA1 PRO 515 HG3 -0.06 0.04 0.07 -0.04 2.03 2.03 3dwhA1 PRO 515 HD2 -0.02 0.08 0.16 -0.04 3.68 3.86 3dwhA1 PRO 515 HD3 -0.09 0.12 0.16 -0.04 3.65 3.79 3dwhA1 ILE 516 H 0.01 0.07 0.14 -0.55 8.25 7.92 3dwhA1 ILE 516 HA 0.14 0.11 0.27 -0.75 4.18 3.95 3dwhA1 ILE 516 HB -0.01 0.11 0.06 -0.04 1.89 2.01 3dwhA1 ILE 516 HG12 -0.05 -0.05 -0.11 -0.04 1.49 1.23 3dwhA1 ILE 516 HG13 0.00 -0.08 -0.14 -0.04 1.21 0.95 3dwhA1 ILE 516 HG23 -0.00 -0.02 0.01 -0.04 0.93 0.87 3dwhA1 ILE 516 HD13 -0.14 0.03 -0.15 -0.04 0.88 0.58 3dwhA1 ASN 517 H 0.23 0.22 0.04 -0.55 8.53 8.48 3dwhA1 ASN 517 HA 0.08 0.07 0.68 -0.75 4.76 4.83 3dwhA1 ASN 517 HB2 0.05 0.15 -0.13 -0.04 2.88 2.91 3dwhA1 ASN 517 HB3 0.05 0.17 -0.02 -0.04 2.79 2.95 3dwhA1 ASN 517 HD21 0.05 -0.09 0.06 -0.04 7.03 7.01 3dwhA1 ASN 517 HD22 0.03 0.10 0.03 -0.04 7.74 7.87 3dwhA1 ASP 518 H 0.10 0.22 0.05 -0.55 8.40 8.23 3dwhA1 ASP 518 HA 0.17 0.20 0.70 -0.75 4.63 4.94 3dwhA1 ASP 518 HB2 0.15 -0.06 0.16 -0.04 2.71 2.92 3dwhA1 ASP 518 HB3 -0.02 0.04 0.02 -0.04 2.70 2.69 3dwhA1 GLN 519 H 0.20 -0.01 -0.27 -0.55 8.47 7.85 3dwhA1 GLN 519 HA 0.17 0.23 0.90 -0.75 4.36 4.91 3dwhA1 GLN 519 HB2 0.10 -0.05 0.13 -0.04 2.15 2.28 3dwhA1 GLN 519 HB3 0.08 0.06 -0.00 -0.04 2.02 2.12 3dwhA1 GLN 519 HG2 0.11 0.06 -0.12 -0.04 2.40 2.40 3dwhA1 GLN 519 HG3 0.09 -0.05 -0.04 -0.04 2.39 2.34 3dwhA1 GLN 519 HE21 0.04 0.00 -0.01 -0.04 6.97 6.97 3dwhA1 GLN 519 HE22 0.06 0.01 -0.00 -0.04 7.69 7.72 3dwhA1 GLU 520 H 0.14 0.04 0.10 -0.55 8.60 8.33 3dwhA1 GLU 520 HA 0.08 0.24 0.92 -0.75 4.29 4.78 3dwhA1 GLU 520 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 3dwhA1 GLU 520 HB3 0.04 -0.01 0.02 -0.04 1.99 2.01 3dwhA1 GLU 520 HG2 0.05 0.17 0.04 -0.04 2.34 2.56 3dwhA1 GLU 520 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 3dwhA1 GLY 521 H 0.30 -0.10 -0.10 -0.55 8.43 7.99 3dwhA1 GLY 521 HA2 0.05 0.14 0.37 -0.51 4.01 4.06 3dwhA1 GLY 521 HA3 0.08 0.24 0.68 -0.51 4.01 4.50 3dwhA1 ALA 522 H -0.83 0.46 0.36 -0.55 8.40 7.84 3dwhA1 ALA 522 HA -0.12 0.08 0.74 -0.75 4.34 4.29 3dwhA1 ALA 522 HB3 -0.10 0.02 -0.20 -0.04 1.41 1.09 3dwhA1 GLU 523 H -0.02 0.26 0.18 -0.55 8.60 8.48 3dwhA1 GLU 523 HA 0.06 0.22 1.04 -0.75 4.29 4.86 3dwhA1 GLU 523 HB2 -0.01 -0.00 -0.07 -0.04 2.09 1.96 3dwhA1 GLU 523 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 3dwhA1 GLU 523 HG2 0.06 -0.02 -0.38 -0.04 2.34 1.96 3dwhA1 GLU 523 HG3 0.05 0.13 0.00 -0.04 2.34 2.48 3dwhA1 ALA 524 H 0.16 0.76 0.27 -0.55 8.40 9.05 3dwhA1 ALA 524 HA 0.15 0.18 0.82 -0.75 4.34 4.74 3dwhA1 ALA 524 HB3 0.31 -0.01 -0.02 -0.04 1.41 1.65 3dwhA1 LYS 525 H 0.12 0.23 0.15 -0.55 8.42 8.37 3dwhA1 LYS 525 HA 0.15 0.10 0.61 -0.75 4.32 4.43 3dwhA1 LYS 525 HB2 0.07 0.03 0.14 -0.04 1.87 2.07 3dwhA1 LYS 525 HB3 0.09 -0.02 0.14 -0.04 1.79 1.97 3dwhA1 LYS 525 HG2 0.06 -0.01 -0.09 -0.04 1.46 1.39 3dwhA1 LYS 525 HG3 0.08 0.00 0.08 -0.04 1.46 1.58 3dwhA1 LYS 525 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 3dwhA1 LYS 525 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 3dwhA1 LYS 525 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 3dwhA1 LYS 525 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 3dwhA1 ASP 526 H 0.20 0.16 -0.06 -0.55 8.40 8.16 3dwhA1 ASP 526 HA -0.05 0.19 0.89 -0.75 4.63 4.91 3dwhA1 ASP 526 HB2 0.19 0.06 0.19 -0.04 2.71 3.10 3dwhA1 ASP 526 HB3 -0.10 0.00 0.14 -0.04 2.70 2.71 3dwhA1 TRP 527 H 0.26 0.38 -0.39 -0.55 7.97 7.67 3dwhA1 TRP 527 HA 0.10 0.04 0.28 -0.75 4.62 4.28 3dwhA1 TRP 527 HB2 0.06 0.04 -0.04 -0.04 3.23 3.25 3dwhA1 TRP 527 HB3 0.07 0.23 0.14 -0.04 3.23 3.63 3dwhA1 TRP 527 HD1 0.02 0.19 0.06 -0.04 7.22 7.44 3dwhA1 TRP 527 HE1 -0.01 -0.01 0.02 -0.04 10.20 10.17 3dwhA1 TRP 527 HE3 0.02 -0.00 -0.41 -0.04 7.59 7.16 3dwhA1 TRP 527 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.35 3dwhA1 TRP 527 HZ3 -0.00 0.10 -0.29 -0.04 7.13 6.90 3dwhA1 TRP 527 HH2 -0.01 0.17 -0.04 -0.04 7.19 7.27 3dwhA1 ARG 528 H -1.18 0.05 -0.23 -0.55 8.46 6.56 3dwhA1 ARG 528 HA -0.50 0.12 0.44 -0.75 4.34 3.65 3dwhA1 ARG 528 HB2 -0.65 -0.05 -0.01 -0.04 1.90 1.15 3dwhA1 ARG 528 HB3 -0.47 0.04 0.02 -0.04 1.80 1.35 3dwhA1 ARG 528 HG2 -1.27 0.06 0.00 -0.04 1.67 0.42 3dwhA1 ARG 528 HG3 -2.18 -0.06 0.01 -0.04 1.67 -0.60 3dwhA1 ARG 528 HD2 -0.43 -0.01 -0.02 -0.04 3.22 2.72 3dwhA1 ARG 528 HD3 -0.36 0.01 -0.01 -0.04 3.22 2.82 3dwhA1 SER 529 H -0.45 0.40 -0.31 -0.55 8.46 7.56 3dwhA1 SER 529 HA -0.44 0.11 0.64 -0.75 4.49 4.04 3dwhA1 SER 529 HB2 -1.96 0.10 0.12 -0.04 3.95 2.17 3dwhA1 SER 529 HB3 -1.37 -0.04 0.15 -0.04 3.93 2.63 3dwhA1 GLY 530 H -0.12 0.33 -0.35 -0.55 8.43 7.74 3dwhA1 GLY 530 HA2 0.18 0.02 0.34 -0.51 4.01 4.04 3dwhA1 GLY 530 HA3 0.14 0.06 0.40 -0.51 4.01 4.09 3dwhA1 LYS 531 H 0.02 0.35 0.30 -0.55 8.42 8.55 3dwhA1 LYS 531 HA -0.15 0.12 0.66 -0.75 4.32 4.19 3dwhA1 LYS 531 HB2 -0.08 -0.12 0.20 -0.04 1.87 1.83 3dwhA1 LYS 531 HB3 -0.43 0.06 0.09 -0.04 1.79 1.47 3dwhA1 LYS 531 HG2 -0.37 0.00 0.03 -0.04 1.46 1.08 3dwhA1 LYS 531 HG3 -0.12 0.04 0.10 -0.04 1.46 1.44 3dwhA1 LYS 531 HD2 -0.18 -0.05 -0.01 -0.04 1.69 1.41 3dwhA1 LYS 531 HD3 -1.04 -0.05 -0.02 -0.04 1.68 0.53 3dwhA1 LYS 531 HE2 -0.07 0.00 -0.01 -0.04 2.99 2.88 3dwhA1 LYS 531 HE3 -0.16 -0.06 -0.00 -0.04 2.99 2.73 3dwhA1 PRO 532 HA 0.13 0.18 0.52 -0.51 4.44 4.76 3dwhA1 PRO 532 HB2 0.16 -0.06 -0.00 -0.04 2.28 2.33 3dwhA1 PRO 532 HB3 0.09 0.05 0.08 -0.04 2.02 2.20 3dwhA1 PRO 532 HG2 0.23 -0.09 0.09 -0.04 2.03 2.21 3dwhA1 PRO 532 HG3 0.08 0.04 0.01 -0.04 2.03 2.12 3dwhA1 PRO 532 HD2 -0.15 0.03 0.23 -0.04 3.68 3.75 3dwhA1 PRO 532 HD3 -0.06 0.22 0.23 -0.04 3.65 4.00 3dwhA1 VAL 533 H 0.19 0.64 0.36 -0.55 8.24 8.88 3dwhA1 VAL 533 HA 0.16 0.29 0.68 -0.75 4.13 4.50 3dwhA1 VAL 533 HB 0.14 -0.10 -0.08 -0.04 2.12 2.05 3dwhA1 VAL 533 HG13 0.03 -0.01 -0.37 -0.04 0.97 0.58 3dwhA1 VAL 533 HG23 0.05 0.05 -0.22 -0.04 0.95 0.78 3dwhA1 ARG 534 H 0.20 0.71 0.26 -0.55 8.46 9.07 3dwhA1 ARG 534 HA 0.39 0.04 0.59 -0.75 4.34 4.61 3dwhA1 ARG 534 HB2 0.20 0.08 0.30 -0.04 1.90 2.44 3dwhA1 ARG 534 HB3 0.35 -0.09 -0.01 -0.04 1.80 2.00 3dwhA1 ARG 534 HG2 0.26 -0.19 -0.13 -0.04 1.67 1.57 3dwhA1 ARG 534 HG3 0.18 0.11 0.04 -0.04 1.67 1.95 3dwhA1 ARG 534 HD2 -0.11 -0.20 0.05 -0.04 3.22 2.92 3dwhA1 ARG 534 HD3 0.03 0.15 0.06 -0.04 3.22 3.42 3dwhA1 VAL 535 H 0.31 0.50 0.30 -0.55 8.24 8.79 3dwhA1 VAL 535 HA 0.05 0.27 1.02 -0.75 4.13 4.72 3dwhA1 VAL 535 HB 0.02 0.03 0.00 -0.04 2.12 2.13 3dwhA1 VAL 535 HG13 -0.35 -0.03 -0.27 -0.04 0.97 0.28 3dwhA1 VAL 535 HG23 -0.01 0.02 -0.28 -0.04 0.95 0.64 3dwhA1 VAL 536 H -0.01 0.65 0.38 -0.55 8.24 8.72 3dwhA1 VAL 536 HA 0.19 0.25 1.05 -0.75 4.13 4.87 3dwhA1 VAL 536 HB -0.03 0.02 0.09 -0.04 2.12 2.16 3dwhA1 VAL 536 HG13 0.11 -0.03 -0.27 -0.04 0.97 0.74 3dwhA1 VAL 536 HG23 0.22 -0.00 -0.25 -0.04 0.95 0.88 3dwhA1 ARG 537 H 0.09 0.57 0.33 -0.55 8.46 8.90 3dwhA1 ARG 537 HA -0.06 0.12 1.08 -0.75 4.34 4.72 3dwhA1 ARG 537 HB2 0.08 0.03 0.12 -0.04 1.90 2.08 3dwhA1 ARG 537 HB3 0.01 0.03 -0.05 -0.04 1.80 1.75 3dwhA1 ARG 537 HG2 -0.16 -0.01 -0.02 -0.04 1.67 1.43 3dwhA1 ARG 537 HG3 -0.07 -0.02 -0.18 -0.04 1.67 1.37 3dwhA1 ARG 537 HD2 0.11 0.08 -0.19 -0.04 3.22 3.18 3dwhA1 ARG 537 HD3 -0.02 -0.04 -0.39 -0.04 3.22 2.72 3dwhA1 ASN 538 H -0.03 0.67 0.36 -0.55 8.53 8.98 3dwhA1 ASN 538 HA 0.03 0.31 0.91 -0.75 4.76 5.25 3dwhA1 ASN 538 HB2 -0.00 0.01 -0.05 -0.04 2.88 2.80 3dwhA1 ASN 538 HB3 -0.02 0.06 0.10 -0.04 2.79 2.89 3dwhA1 ASN 538 HD21 0.03 -0.04 0.03 -0.04 7.03 7.01 3dwhA1 ASN 538 HD22 0.03 0.05 -0.05 -0.04 7.74 7.73 3dwhA1 VAL 539 H 0.01 0.54 0.20 -0.55 8.24 8.44 3dwhA1 VAL 539 HA -0.00 0.33 0.26 -0.75 4.13 3.96 3dwhA1 VAL 539 HB 0.00 -0.02 -0.23 -0.04 2.12 1.83 3dwhA1 VAL 539 HG13 0.01 -0.01 0.04 -0.04 0.97 0.96 3dwhA1 VAL 539 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 3dwhA1 LYS 540 H 0.00 0.05 -0.37 -0.55 8.42 7.55 3dwhA1 LYS 540 HA -0.00 0.08 0.27 -0.75 4.32 3.91 3dwhA1 LYS 540 HB2 -0.00 -0.00 0.04 -0.04 1.87 1.86 3dwhA1 LYS 540 HB3 -0.00 0.09 0.04 -0.04 1.79 1.88 3dwhA1 LYS 540 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 3dwhA1 LYS 540 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 3dwhA1 LYS 540 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 3dwhA1 LYS 540 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 3dwhA1 LYS 540 HE2 0.00 0.08 0.03 -0.04 2.99 3.06 3dwhA1 LYS 540 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 3dwhA1 GLY 541 H -0.02 0.56 -0.35 -0.55 8.43 8.08 3dwhA1 GLY 541 HA2 -0.03 0.02 0.46 -0.51 4.01 3.95 3dwhA1 GLY 541 HA3 -0.05 -0.00 0.20 -0.51 4.01 3.65 3dwhA1 GLY 542 H -0.02 0.45 -0.38 -0.55 8.43 7.94 3dwhA1 GLY 542 HA2 -0.05 0.20 0.31 -0.51 4.01 3.96 3dwhA1 GLY 542 HA3 -0.03 0.11 0.25 -0.51 4.01 3.83 3dwhA1 LYS 543 H -0.03 0.14 -0.19 -0.55 8.42 7.79 3dwhA1 LYS 543 HA -0.03 0.07 0.36 -0.75 4.32 3.96 3dwhA1 LYS 543 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 3dwhA1 LYS 543 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.74 3dwhA1 LYS 543 HG2 -0.03 0.02 -0.15 -0.04 1.46 1.27 3dwhA1 LYS 543 HG3 -0.02 0.01 0.07 -0.04 1.46 1.47 3dwhA1 LYS 543 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.64 3dwhA1 LYS 543 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.58 3dwhA1 LYS 543 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3dwhA1 LYS 543 HE3 -0.02 0.01 0.01 -0.04 2.99 2.96 3dwhA1 ASN 544 H -0.04 0.18 -0.28 -0.55 8.53 7.83 3dwhA1 ASN 544 HA -0.05 0.21 0.89 -0.75 4.76 5.05 3dwhA1 ASN 544 HB2 -0.04 -0.05 0.04 -0.04 2.88 2.80 3dwhA1 ASN 544 HB3 -0.04 0.03 0.22 -0.04 2.79 2.95 3dwhA1 ASN 544 HD21 -0.03 -0.06 0.02 -0.04 7.03 6.91 3dwhA1 ASN 544 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 3dwhA1 SER 545 H -0.07 0.48 -0.37 -0.55 8.46 7.95 3dwhA1 SER 545 HA -0.10 0.13 0.74 -0.75 4.49 4.50 3dwhA1 SER 545 HB2 -0.08 0.06 -0.03 -0.04 3.95 3.86 3dwhA1 SER 545 HB3 -0.07 0.16 -0.04 -0.04 3.93 3.94 3dwhA1 LYS 546 H -0.19 0.20 0.11 -0.55 8.42 7.98 3dwhA1 LYS 546 HA -0.20 0.18 0.52 -0.75 4.32 4.07 3dwhA1 LYS 546 HB2 -0.34 0.02 0.12 -0.04 1.87 1.63 3dwhA1 LYS 546 HB3 -0.24 0.01 0.10 -0.04 1.79 1.62 3dwhA1 LYS 546 HG2 -0.51 -0.00 0.06 -0.04 1.46 0.96 3dwhA1 LYS 546 HG3 -1.53 0.01 -0.25 -0.04 1.46 -0.36 3dwhA1 LYS 546 HD2 -0.38 -0.02 -0.03 -0.04 1.69 1.22 3dwhA1 LYS 546 HD3 -0.36 0.00 -0.02 -0.04 1.68 1.26 3dwhA1 LYS 546 HE2 -0.14 0.01 0.02 -0.04 2.99 2.83 3dwhA1 LYS 546 HE3 -0.11 0.02 0.03 -0.04 2.99 2.88 3dwhA1 TYR 547 H -0.14 -0.03 -0.43 -0.55 8.29 7.14 3dwhA1 TYR 547 HA -0.24 0.18 0.56 -0.75 4.56 4.31 3dwhA1 TYR 547 HB2 -0.38 -0.02 -0.08 -0.04 3.06 2.54 3dwhA1 TYR 547 HB3 -0.62 0.00 -0.02 -0.04 2.98 2.29 3dwhA1 TYR 547 HD2 -1.19 0.03 -0.08 -0.04 7.15 5.87 3dwhA1 TYR 547 HE2 -0.70 0.03 -0.08 -0.04 6.85 6.06 3dwhA1 ALA 548 H -0.05 0.10 -0.30 -0.55 8.40 7.60 3dwhA1 ALA 548 HA 0.01 -0.00 0.27 -0.75 4.34 3.87 3dwhA1 ALA 548 HB3 -0.03 0.02 -0.18 -0.04 1.41 1.18 3dwhA1 PRO 549 HA 0.04 0.07 0.31 -0.51 4.44 4.35 3dwhA1 PRO 549 HB2 0.02 0.08 -0.10 -0.04 2.28 2.24 3dwhA1 PRO 549 HB3 0.05 0.03 -0.04 -0.04 2.02 2.02 3dwhA1 PRO 549 HG2 0.02 -0.04 -0.35 -0.04 2.03 1.62 3dwhA1 PRO 549 HG3 0.05 0.08 -0.13 -0.04 2.03 2.00 3dwhA1 PRO 549 HD2 0.02 0.02 -0.40 -0.04 3.68 3.28 3dwhA1 PRO 549 HD3 0.06 0.13 -0.02 -0.04 3.65 3.77 3dwhA1 ALA 550 H 0.01 0.12 0.10 -0.55 8.40 8.08 3dwhA1 ALA 550 HA -0.00 0.15 0.54 -0.75 4.34 4.27 3dwhA1 ALA 550 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 3dwhA1 GLU 551 H -0.00 0.17 -0.25 -0.55 8.60 7.97 3dwhA1 GLU 551 HA -0.00 0.10 0.58 -0.75 4.29 4.21 3dwhA1 GLU 551 HB2 0.02 0.10 -0.10 -0.04 2.09 2.07 3dwhA1 GLU 551 HB3 -0.01 -0.05 -0.07 -0.04 1.99 1.82 3dwhA1 GLU 551 HG2 -0.09 -0.00 -0.31 -0.04 2.34 1.90 3dwhA1 GLU 551 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 3dwhA1 GLY 552 H -0.04 0.10 0.14 -0.55 8.43 8.09 3dwhA1 GLY 552 HA2 -0.07 0.18 0.48 -0.51 4.01 4.08 3dwhA1 GLY 552 HA3 -0.09 0.02 0.36 -0.51 4.01 3.80 3dwhA1 ASN 553 H 0.05 0.37 0.36 -0.55 8.53 8.77 3dwhA1 ASN 553 HA 0.10 0.28 0.97 -0.75 4.76 5.34 3dwhA1 ASN 553 HB2 0.32 -0.04 -0.02 -0.04 2.88 3.09 3dwhA1 ASN 553 HB3 0.20 0.01 -0.12 -0.04 2.79 2.84 3dwhA1 ASN 553 HD21 0.05 -0.09 -0.27 -0.04 7.03 6.69 3dwhA1 ASN 553 HD22 0.07 0.21 -0.46 -0.04 7.74 7.52 3dwhA1 ARG 554 H 0.17 0.49 0.32 -0.55 8.46 8.89 3dwhA1 ARG 554 HA 0.12 0.36 1.08 -0.75 4.34 5.15 3dwhA1 ARG 554 HB2 0.06 -0.02 -0.18 -0.04 1.90 1.72 3dwhA1 ARG 554 HB3 0.12 -0.04 0.07 -0.04 1.80 1.90 3dwhA1 ARG 554 HG2 0.07 0.01 -0.25 -0.04 1.67 1.45 3dwhA1 ARG 554 HG3 -0.00 0.15 -0.19 -0.04 1.67 1.59 3dwhA1 ARG 554 HD2 0.05 0.01 -0.09 -0.04 3.22 3.15 3dwhA1 ARG 554 HD3 0.07 -0.04 -0.10 -0.04 3.22 3.11 3dwhA1 TYR 555 H 0.23 0.69 0.23 -0.55 8.29 8.89 3dwhA1 TYR 555 HA 0.22 0.14 0.94 -0.75 4.56 5.11 3dwhA1 TYR 555 HB2 0.53 -0.00 0.04 -0.04 3.06 3.59 3dwhA1 TYR 555 HB3 0.16 0.03 0.19 -0.04 2.98 3.32 3dwhA1 TYR 555 HD2 0.14 0.11 -0.25 -0.04 7.15 7.11 3dwhA1 TYR 555 HE2 0.12 -0.00 -0.04 -0.04 6.85 6.89 3dwhA1 ASP 556 H -0.12 0.71 0.45 -0.55 8.40 8.89 3dwhA1 ASP 556 HA -0.13 0.09 0.71 -0.75 4.63 4.55 3dwhA1 ASP 556 HB2 0.16 0.10 0.03 -0.04 2.71 2.95 3dwhA1 ASP 556 HB3 0.32 -0.05 0.09 -0.04 2.70 3.01 3dwhA1 GLY 557 H -1.28 0.07 0.09 -0.55 8.43 6.76 3dwhA1 GLY 557 HA2 -0.38 -0.00 0.32 -0.51 4.01 3.43 3dwhA1 GLY 557 HA3 -0.16 0.28 1.01 -0.51 4.01 4.62 3dwhA1 ILE 558 H 0.04 0.10 0.16 -0.55 8.25 8.00 3dwhA1 ILE 558 HA 0.27 0.30 0.67 -0.75 4.18 4.67 3dwhA1 ILE 558 HB 0.07 -0.01 0.14 -0.04 1.89 2.06 3dwhA1 ILE 558 HG12 0.18 -0.14 0.04 -0.04 1.49 1.53 3dwhA1 ILE 558 HG13 0.13 0.04 0.05 -0.04 1.21 1.38 3dwhA1 ILE 558 HG23 0.12 -0.01 -0.13 -0.04 0.93 0.87 3dwhA1 ILE 558 HD13 0.24 0.01 -0.27 -0.04 0.88 0.82 3dwhA1 TYR 559 H 0.36 0.66 0.39 -0.55 8.29 9.14 3dwhA1 TYR 559 HA 0.16 0.13 0.88 -0.75 4.56 4.98 3dwhA1 TYR 559 HB2 0.16 0.03 -0.10 -0.04 3.06 3.11 3dwhA1 TYR 559 HB3 0.05 -0.04 -0.19 -0.04 2.98 2.77 3dwhA1 TYR 559 HD2 0.11 0.02 -0.55 -0.04 7.15 6.69 3dwhA1 TYR 559 HE2 0.21 0.03 -0.32 -0.04 6.85 6.72 3dwhA1 LYS 560 H 0.25 0.61 0.31 -0.55 8.42 9.03 3dwhA1 LYS 560 HA 0.18 0.28 0.77 -0.75 4.32 4.81 3dwhA1 LYS 560 HB2 0.55 -0.03 -0.06 -0.04 1.87 2.29 3dwhA1 LYS 560 HB3 0.49 0.04 -0.17 -0.04 1.79 2.12 3dwhA1 LYS 560 HG2 0.12 0.06 -0.08 -0.04 1.46 1.52 3dwhA1 LYS 560 HG3 0.13 0.15 -0.30 -0.04 1.46 1.41 3dwhA1 LYS 560 HD2 0.15 -0.05 -0.49 -0.04 1.69 1.26 3dwhA1 LYS 560 HD3 0.13 -0.09 -0.17 -0.04 1.68 1.51 3dwhA1 LYS 560 HE2 0.01 0.29 -0.30 -0.04 2.99 2.95 3dwhA1 LYS 560 HE3 0.04 -0.15 -0.10 -0.04 2.99 2.75 3dwhA1 VAL 561 H 0.16 0.30 0.04 -0.55 8.24 8.18 3dwhA1 VAL 561 HA 0.09 0.06 0.64 -0.75 4.13 4.17 3dwhA1 VAL 561 HB 0.16 -0.00 0.00 -0.04 2.12 2.24 3dwhA1 VAL 561 HG13 0.31 -0.02 -0.22 -0.04 0.97 1.00 3dwhA1 VAL 561 HG23 0.03 0.06 -0.10 -0.04 0.95 0.89 3dwhA1 VAL 562 H 0.05 0.71 0.49 -0.55 8.24 8.93 3dwhA1 VAL 562 HA 0.15 0.05 0.61 -0.75 4.13 4.20 3dwhA1 VAL 562 HB -0.10 0.02 0.09 -0.04 2.12 2.09 3dwhA1 VAL 562 HG13 -0.16 -0.01 -0.06 -0.04 0.97 0.70 3dwhA1 VAL 562 HG23 -0.71 -0.01 -0.06 -0.04 0.95 0.13 3dwhA1 LYS 563 H 0.21 0.35 0.34 -0.55 8.42 8.76 3dwhA1 LYS 563 HA 0.20 0.23 0.71 -0.75 4.32 4.71 3dwhA1 LYS 563 HB2 0.11 0.12 0.17 -0.04 1.87 2.23 3dwhA1 LYS 563 HB3 0.07 0.01 0.00 -0.04 1.79 1.84 3dwhA1 LYS 563 HG2 0.15 -0.10 -0.03 -0.04 1.46 1.44 3dwhA1 LYS 563 HG3 0.39 -0.01 -0.20 -0.04 1.46 1.61 3dwhA1 LYS 563 HD2 -0.06 0.01 -0.09 -0.04 1.69 1.51 3dwhA1 LYS 563 HD3 -0.13 -0.03 -0.08 -0.04 1.68 1.39 3dwhA1 LYS 563 HE2 -0.59 -0.01 -0.14 -0.04 2.99 2.21 3dwhA1 LYS 563 HE3 -0.16 0.06 -0.10 -0.04 2.99 2.75 3dwhA1 TYR 564 H -0.01 0.65 0.44 -0.55 8.29 8.82 3dwhA1 TYR 564 HA -0.00 0.21 0.82 -0.75 4.56 4.83 3dwhA1 TYR 564 HB2 -0.61 0.01 0.14 -0.04 3.06 2.56 3dwhA1 TYR 564 HB3 -0.12 -0.00 -0.00 -0.04 2.98 2.81 3dwhA1 TYR 564 HD2 0.00 -0.02 -0.19 -0.04 7.15 6.90 3dwhA1 TYR 564 HE2 -0.10 0.11 -0.08 -0.04 6.85 6.75 3dwhA1 TRP 565 H -0.10 0.48 0.36 -0.55 7.97 8.16 3dwhA1 TRP 565 HA 0.15 0.19 0.69 -0.75 4.62 4.89 3dwhA1 TRP 565 HB2 -0.06 0.13 0.04 -0.04 3.23 3.30 3dwhA1 TRP 565 HB3 -0.04 0.06 -0.38 -0.04 3.23 2.83 3dwhA1 TRP 565 HD1 -0.08 0.24 -0.37 -0.04 7.22 6.97 3dwhA1 TRP 565 HE1 -0.01 -0.02 -0.17 -0.04 10.20 9.95 3dwhA1 TRP 565 HE3 0.01 -0.07 -0.42 -0.04 7.59 7.07 3dwhA1 TRP 565 HZ2 0.05 0.01 -0.13 -0.04 7.44 7.33 3dwhA1 TRP 565 HZ3 0.05 -0.02 -0.25 -0.04 7.13 6.86 3dwhA1 TRP 565 HH2 0.07 0.00 -0.19 -0.04 7.19 7.03 3dwhA1 PRO 566 HA -0.81 0.29 1.06 -0.51 4.44 4.47 3dwhA1 PRO 566 HB2 -0.66 -0.04 -0.04 -0.04 2.28 1.49 3dwhA1 PRO 566 HB3 -2.14 -0.02 -0.07 -0.04 2.02 -0.24 3dwhA1 PRO 566 HG2 -0.26 0.03 0.05 -0.04 2.03 1.81 3dwhA1 PRO 566 HG3 -0.49 0.13 -0.13 -0.04 2.03 1.50 3dwhA1 PRO 566 HD2 0.02 0.13 0.16 -0.04 3.68 3.96 3dwhA1 PRO 566 HD3 0.03 0.08 -0.26 -0.04 3.65 3.46 3dwhA1 GLU 567 H -0.31 0.57 0.33 -0.55 8.60 8.65 3dwhA1 GLU 567 HA -0.02 0.11 0.33 -0.75 4.29 3.95 3dwhA1 GLU 567 HB2 0.11 -0.02 0.09 -0.04 2.09 2.23 3dwhA1 GLU 567 HB3 0.29 0.12 -0.13 -0.04 1.99 2.23 3dwhA1 GLU 567 HG2 -0.08 -0.01 -0.16 -0.04 2.34 2.05 3dwhA1 GLU 567 HG3 0.03 0.03 -0.39 -0.04 2.34 1.97 3dwhA1 LYS 568 H 0.00 0.16 0.07 -0.55 8.42 8.10 3dwhA1 LYS 568 HA -0.02 -0.02 0.24 -0.75 4.32 3.77 3dwhA1 LYS 568 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 3dwhA1 LYS 568 HB3 0.00 0.00 0.06 -0.04 1.79 1.82 3dwhA1 GLY 569 H 0.04 0.69 0.17 -0.55 8.43 8.78 3dwhA1 GLY 569 HA2 0.22 0.14 0.54 -0.51 4.01 4.41 3dwhA1 GLY 569 HA3 0.15 0.01 0.35 -0.51 4.01 4.01 3dwhA1 LYS 570 H 0.24 0.12 0.15 -0.55 8.42 8.37 3dwhA1 LYS 570 HA 0.00 0.14 0.42 -0.75 4.32 4.13 3dwhA1 LYS 570 HB2 -0.05 0.07 0.08 -0.04 1.87 1.93 3dwhA1 LYS 570 HB3 -0.16 -0.03 0.16 -0.04 1.79 1.71 3dwhA1 LYS 570 HG2 0.15 -0.15 0.12 -0.04 1.46 1.53 3dwhA1 LYS 570 HG3 0.03 0.10 -0.11 -0.04 1.46 1.44 3dwhA1 LYS 570 HD2 -0.13 0.03 0.06 -0.04 1.69 1.61 3dwhA1 LYS 570 HD3 -0.28 -0.09 0.10 -0.04 1.68 1.37 3dwhA1 LYS 570 HE2 0.02 0.07 0.02 -0.04 2.99 3.06 3dwhA1 LYS 570 HE3 0.01 -0.06 0.07 -0.04 2.99 2.97 3dwhA1 SER 571 H 0.12 0.01 -0.18 -0.55 8.46 7.86 3dwhA1 SER 571 HA 0.04 0.13 0.49 -0.75 4.49 4.39 3dwhA1 SER 571 HB2 0.24 0.13 0.07 -0.04 3.95 4.35 3dwhA1 SER 571 HB3 0.15 -0.02 0.08 -0.04 3.93 4.11 3dwhA1 GLY 572 H 0.00 0.46 -0.51 -0.55 8.43 7.84 3dwhA1 GLY 572 HA2 -0.10 0.06 0.25 -0.51 4.01 3.71 3dwhA1 GLY 572 HA3 -0.24 0.16 0.61 -0.51 4.01 4.03 3dwhA1 PHE 573 H 0.05 0.03 -0.40 -0.55 8.34 7.46 3dwhA1 PHE 573 HA -0.02 0.18 0.66 -0.75 4.62 4.69 3dwhA1 PHE 573 HB2 -0.00 0.00 -0.16 -0.04 3.15 2.95 3dwhA1 PHE 573 HB3 -0.01 -0.04 -0.39 -0.04 3.06 2.58 3dwhA1 PHE 573 HD2 0.00 -0.08 -0.11 -0.04 7.28 7.06 3dwhA1 PHE 573 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 3dwhA1 PHE 573 HZ 0.00 0.00 -0.10 -0.04 7.32 7.19 3dwhA1 LEU 574 H 0.12 0.09 0.11 -0.55 8.37 8.15 3dwhA1 LEU 574 HA -0.06 0.00 0.42 -0.75 4.35 3.96 3dwhA1 LEU 574 HB2 -0.07 0.00 0.02 -0.04 1.64 1.55 3dwhA1 LEU 574 HB3 -0.06 0.00 0.16 -0.04 1.64 1.70 3dwhA1 LEU 574 HG -0.34 0.02 -0.09 -0.04 1.64 1.19 3dwhA1 LEU 574 HD13 -0.22 0.02 -0.06 -0.04 0.93 0.62 3dwhA1 LEU 574 HD23 -0.64 0.02 -0.41 -0.04 0.89 -0.18 3dwhA1 VAL 575 H -0.17 0.84 0.40 -0.55 8.24 8.75 3dwhA1 VAL 575 HA -0.12 0.11 0.91 -0.75 4.13 4.28 3dwhA1 VAL 575 HB -0.23 0.05 0.05 -0.04 2.12 1.96 3dwhA1 VAL 575 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 3dwhA1 VAL 575 HG23 -0.29 0.02 -0.14 -0.04 0.95 0.50 3dwhA1 TRP 576 H 0.09 0.10 0.11 -0.55 7.97 7.72 3dwhA1 TRP 576 HA -0.25 0.25 0.84 -0.75 4.62 4.70 3dwhA1 TRP 576 HB2 -0.01 -0.11 0.11 -0.04 3.23 3.18 3dwhA1 TRP 576 HB3 -0.22 0.09 -0.06 -0.04 3.23 3.00 3dwhA1 TRP 576 HD1 -0.01 -0.07 -0.41 -0.04 7.22 6.69 3dwhA1 TRP 576 HE1 0.01 0.03 -0.26 -0.04 10.20 9.94 3dwhA1 TRP 576 HE3 -0.16 0.04 -0.20 -0.04 7.59 7.22 3dwhA1 TRP 576 HZ2 0.05 0.18 -0.04 -0.04 7.44 7.59 3dwhA1 TRP 576 HZ3 0.11 0.04 -0.26 -0.04 7.13 6.97 3dwhA1 TRP 576 HH2 0.08 -0.13 -0.38 -0.04 7.19 6.72 3dwhA1 ARG 577 H -0.55 0.71 0.39 -0.55 8.46 8.46 3dwhA1 ARG 577 HA -0.30 0.23 1.09 -0.75 4.34 4.61 3dwhA1 ARG 577 HB2 -2.63 0.01 0.01 -0.04 1.90 -0.74 3dwhA1 ARG 577 HB3 -0.94 -0.00 0.02 -0.04 1.80 0.83 3dwhA1 ARG 577 HG2 -0.58 0.05 -0.19 -0.04 1.67 0.91 3dwhA1 ARG 577 HG3 -0.36 0.01 -0.14 -0.04 1.67 1.14 3dwhA1 ARG 577 HD2 -0.33 0.01 -0.27 -0.04 3.22 2.60 3dwhA1 ARG 577 HD3 -0.13 -0.04 -0.18 -0.04 3.22 2.83 3dwhA1 TYR 578 H -0.03 0.52 0.39 -0.55 8.29 8.62 3dwhA1 TYR 578 HA 0.05 0.25 1.11 -0.75 4.56 5.21 3dwhA1 TYR 578 HB2 0.12 -0.06 -0.04 -0.04 3.06 3.04 3dwhA1 TYR 578 HB3 0.05 0.07 -0.12 -0.04 2.98 2.95 3dwhA1 TYR 578 HD2 0.07 0.11 -0.27 -0.04 7.15 7.02 3dwhA1 TYR 578 HE2 -0.16 -0.04 -0.21 -0.04 6.85 6.39 3dwhA1 LEU 579 H 0.35 0.70 0.37 -0.55 8.37 9.24 3dwhA1 LEU 579 HA 0.17 0.25 1.07 -0.75 4.35 5.09 3dwhA1 LEU 579 HB2 0.38 -0.01 0.06 -0.04 1.64 2.03 3dwhA1 LEU 579 HB3 0.27 -0.06 0.22 -0.04 1.64 2.03 3dwhA1 LEU 579 HG -0.04 -0.02 -0.29 -0.04 1.64 1.24 3dwhA1 LEU 579 HD13 0.14 0.04 -0.03 -0.04 0.93 1.04 3dwhA1 LEU 579 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.72 3dwhA1 LEU 580 H -0.26 0.68 0.35 -0.55 8.37 8.58 3dwhA1 LEU 580 HA -0.09 0.22 1.11 -0.75 4.35 4.84 3dwhA1 LEU 580 HB2 -1.29 -0.04 -0.03 -0.04 1.64 0.24 3dwhA1 LEU 580 HB3 -0.21 0.03 -0.14 -0.04 1.64 1.27 3dwhA1 LEU 580 HG -0.06 0.01 -0.25 -0.04 1.64 1.30 3dwhA1 LEU 580 HD13 -0.14 -0.04 -0.37 -0.04 0.93 0.34 3dwhA1 LEU 580 HD23 -0.04 0.00 -0.32 -0.04 0.89 0.49 3dwhA1 ARG 581 H -0.07 0.66 0.35 -0.55 8.46 8.85 3dwhA1 ARG 581 HA 0.05 0.21 1.05 -0.75 4.34 4.91 3dwhA1 ARG 581 HB2 -0.98 -0.04 0.05 -0.04 1.90 0.88 3dwhA1 ARG 581 HB3 -0.67 0.12 0.01 -0.04 1.80 1.22 3dwhA1 ARG 581 HG2 -0.13 0.07 0.16 -0.04 1.67 1.73 3dwhA1 ARG 581 HG3 -0.35 -0.07 -0.15 -0.04 1.67 1.06 3dwhA1 ARG 581 HD2 -0.44 -0.05 -0.02 -0.04 3.22 2.67 3dwhA1 ARG 581 HD3 -1.05 -0.02 -0.03 -0.04 3.22 2.08 3dwhA1 ARG 582 H 0.02 0.67 0.34 -0.55 8.46 8.94 3dwhA1 ARG 582 HA -0.69 0.10 0.57 -0.75 4.34 3.56 3dwhA1 ARG 582 HB2 -0.38 0.01 0.20 -0.04 1.90 1.70 3dwhA1 ARG 582 HB3 -0.11 -0.08 0.13 -0.04 1.80 1.70 3dwhA1 ARG 582 HG2 -0.28 -0.05 -0.00 -0.04 1.67 1.30 3dwhA1 ARG 582 HG3 -1.05 0.11 -0.06 -0.04 1.67 0.63 3dwhA1 ARG 582 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 3dwhA1 ARG 582 HD3 -0.08 -0.13 0.02 -0.04 3.22 2.99 3dwhA1 ASP 583 H -0.10 0.78 0.20 -0.55 8.40 8.73 3dwhA1 ASP 583 HA 0.08 0.05 0.67 -0.75 4.63 4.68 3dwhA1 ASP 583 HB2 0.35 0.04 -0.17 -0.04 2.71 2.89 3dwhA1 ASP 583 HB3 0.13 0.02 0.01 -0.04 2.70 2.83 3dwhA1 ASP 584 H -0.03 0.25 0.04 -0.55 8.40 8.11 3dwhA1 ASP 584 HA -0.01 0.12 0.95 -0.75 4.63 4.94 3dwhA1 ASP 584 HB2 -0.07 0.11 -0.05 -0.04 2.71 2.66 3dwhA1 ASP 584 HB3 -0.09 0.17 0.11 -0.04 2.70 2.86 3dwhA1 ASP 585 H -0.01 0.17 0.14 -0.55 8.40 8.15 3dwhA1 ASP 585 HA -0.02 0.08 0.47 -0.75 4.63 4.40 3dwhA1 ASP 585 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.77 3dwhA1 ASP 585 HB3 -0.01 0.01 0.06 -0.04 2.70 2.71 3dwhA1 GLU 586 H -0.02 -0.03 -0.24 -0.55 8.60 7.77 3dwhA1 GLU 586 HA -0.04 0.11 0.60 -0.75 4.29 4.21 3dwhA1 GLU 586 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.03 3dwhA1 GLU 586 HB3 -0.05 0.10 0.04 -0.04 1.99 2.04 3dwhA1 GLU 586 HG2 0.00 0.05 0.00 -0.04 2.34 2.36 3dwhA1 GLU 586 HG3 0.01 -0.09 0.03 -0.04 2.34 2.26 3dwhA1 PRO 587 HA -0.12 0.08 0.43 -0.51 4.44 4.31 3dwhA1 PRO 587 HB2 -0.15 -0.06 -0.06 -0.04 2.28 1.97 3dwhA1 PRO 587 HB3 -0.08 0.00 0.07 -0.04 2.02 1.98 3dwhA1 PRO 587 HG2 -0.10 0.06 -0.20 -0.04 2.03 1.75 3dwhA1 PRO 587 HG3 -0.06 -0.01 -0.13 -0.04 2.03 1.78 3dwhA1 PRO 587 HD2 -0.06 0.06 0.20 -0.04 3.68 3.84 3dwhA1 PRO 587 HD3 -0.05 0.20 0.18 -0.04 3.65 3.94 3dwhA1 GLY 588 H -0.31 0.02 0.16 -0.55 8.43 7.76 3dwhA1 GLY 588 HA2 -0.71 0.27 0.40 -0.51 4.01 3.47 3dwhA1 GLY 588 HA3 -1.24 -0.05 0.34 -0.51 4.01 2.55 3dwhA1 PRO 589 HA -0.23 0.11 0.33 -0.51 4.44 4.13 3dwhA1 PRO 589 HB2 -0.03 0.05 -0.03 -0.04 2.28 2.23 3dwhA1 PRO 589 HB3 -0.13 0.07 -0.02 -0.04 2.02 1.90 3dwhA1 PRO 589 HG2 0.05 0.02 0.01 -0.04 2.03 2.07 3dwhA1 PRO 589 HG3 -0.07 0.09 0.03 -0.04 2.03 2.04 3dwhA1 PRO 589 HD2 -1.28 0.04 0.22 -0.04 3.68 2.63 3dwhA1 PRO 589 HD3 -0.43 0.26 0.21 -0.04 3.65 3.65 3dwhA1 TRP 590 H -0.94 0.05 -0.30 -0.55 7.97 6.23 3dwhA1 TRP 590 HA 0.04 0.18 0.55 -0.75 4.62 4.64 3dwhA1 TRP 590 HB2 0.10 0.01 0.03 -0.04 3.23 3.32 3dwhA1 TRP 590 HB3 0.12 0.09 0.00 -0.04 3.23 3.40 3dwhA1 TRP 590 HD1 0.16 -0.01 -0.30 -0.04 7.22 7.03 3dwhA1 TRP 590 HE1 0.08 -0.01 -0.03 -0.04 10.20 10.19 3dwhA1 TRP 590 HE3 0.15 0.10 -0.03 -0.04 7.59 7.76 3dwhA1 TRP 590 HZ2 -0.05 -0.01 -0.16 -0.04 7.44 7.17 3dwhA1 TRP 590 HZ3 0.07 0.05 -0.03 -0.04 7.13 7.18 3dwhA1 TRP 590 HH2 0.11 0.15 -0.09 -0.04 7.19 7.32 3dwhA1 THR 591 H -0.48 0.29 -0.39 -0.55 8.28 7.16 3dwhA1 THR 591 HA 0.10 0.12 0.57 -0.75 4.39 4.43 3dwhA1 THR 591 HB -0.02 -0.06 0.14 -0.04 4.32 4.33 3dwhA1 THR 591 HG23 -0.19 -0.00 0.04 -0.04 1.22 1.03 3dwhA1 LYS 592 H 0.04 0.17 0.16 -0.55 8.42 8.23 3dwhA1 LYS 592 HA 0.02 0.14 0.50 -0.75 4.32 4.22 3dwhA1 LYS 592 HB2 0.03 0.04 0.18 -0.04 1.87 2.08 3dwhA1 LYS 592 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 3dwhA1 LYS 592 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 3dwhA1 LYS 592 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 3dwhA1 LYS 592 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 3dwhA1 LYS 592 HD3 -0.00 -0.03 -0.29 -0.04 1.68 1.32 3dwhA1 LYS 592 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 3dwhA1 LYS 592 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3dwhA1 GLU 593 H -0.02 0.07 -0.13 -0.55 8.60 7.98 3dwhA1 GLU 593 HA -0.02 0.08 0.39 -0.75 4.29 3.98 3dwhA1 GLU 593 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 3dwhA1 GLU 593 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.93 3dwhA1 GLU 593 HG2 -0.04 0.05 -0.08 -0.04 2.34 2.23 3dwhA1 GLU 593 HG3 -0.02 -0.00 0.06 -0.04 2.34 2.33 3dwhA1 GLY 594 H -0.10 0.00 -0.35 -0.55 8.43 7.43 3dwhA1 GLY 594 HA2 -0.11 0.06 0.36 -0.51 4.01 3.81 3dwhA1 GLY 594 HA3 -0.18 0.28 0.13 -0.51 4.01 3.73 3dwhA1 LYS 595 H -0.05 0.61 -0.19 -0.55 8.42 8.24 3dwhA1 LYS 595 HA -0.03 0.06 0.52 -0.75 4.32 4.13 3dwhA1 LYS 595 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 3dwhA1 LYS 595 HB3 0.00 -0.08 0.00 -0.04 1.79 1.67 3dwhA1 LYS 595 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 3dwhA1 LYS 595 HG3 0.01 0.21 -0.07 -0.04 1.46 1.57 3dwhA1 ASP 596 H -0.02 0.64 -0.04 -0.55 8.40 8.43 3dwhA1 ASP 596 HA -0.01 -0.00 0.51 -0.75 4.63 4.37 3dwhA1 ASP 596 HB2 -0.02 0.14 0.18 -0.04 2.71 2.97 3dwhA1 ASP 596 HB3 -0.01 -0.04 0.00 -0.04 2.70 2.61 3dwhA1 ARG 597 H -0.04 0.45 -0.22 -0.55 8.46 8.10 3dwhA1 ARG 597 HA -0.02 -0.02 0.48 -0.75 4.34 4.02 3dwhA1 ARG 597 HB2 -0.05 0.19 0.17 -0.04 1.90 2.17 3dwhA1 ARG 597 HB3 -0.04 -0.02 -0.00 -0.04 1.80 1.71 3dwhA1 ARG 597 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.58 3dwhA1 ARG 597 HG3 -0.04 0.14 0.09 -0.04 1.67 1.81 3dwhA1 ARG 597 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.13 3dwhA1 ARG 597 HD3 -0.05 0.07 0.02 -0.04 3.22 3.22 3dwhA1 ILE 598 H -0.04 0.49 -0.14 -0.55 8.25 8.02 3dwhA1 ILE 598 HA -0.04 -0.01 0.40 -0.75 4.18 3.77 3dwhA1 ILE 598 HB -0.03 0.09 0.24 -0.04 1.89 2.15 3dwhA1 ILE 598 HG12 -0.06 -0.02 0.05 -0.04 1.49 1.42 3dwhA1 ILE 598 HG13 -0.05 0.05 0.09 -0.04 1.21 1.25 3dwhA1 ILE 598 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 3dwhA1 ILE 598 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.76 3dwhA1 LYS 599 H -0.02 0.55 -0.16 -0.55 8.42 8.23 3dwhA1 LYS 599 HA -0.02 0.05 0.56 -0.75 4.32 4.16 3dwhA1 LYS 599 HB2 -0.01 0.10 0.15 -0.04 1.87 2.06 3dwhA1 LYS 599 HB3 -0.01 0.05 0.13 -0.04 1.79 1.92 3dwhA1 LYS 600 H -0.02 0.62 0.03 -0.55 8.42 8.50 3dwhA1 LYS 600 HA -0.01 -0.01 0.42 -0.75 4.32 3.96 3dwhA1 LYS 600 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.94 3dwhA1 LYS 600 HB3 -0.02 0.05 0.20 -0.04 1.79 1.98 3dwhA1 LEU 601 H -0.02 0.62 -0.20 -0.55 8.37 8.22 3dwhA1 LEU 601 HA -0.02 0.05 0.48 -0.75 4.35 4.11 3dwhA1 LEU 601 HB2 -0.03 0.08 0.05 -0.04 1.64 1.69 3dwhA1 LEU 601 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 3dwhA1 LEU 601 HG -0.02 0.05 0.04 -0.04 1.64 1.67 3dwhA1 LEU 601 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 3dwhA1 LEU 601 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 3dwhA1 GLY 602 H -0.02 0.23 -0.57 -0.55 8.43 7.51 3dwhA1 GLY 602 HA2 -0.02 0.05 0.31 -0.51 4.01 3.83 3dwhA1 GLY 602 HA3 -0.02 -0.04 0.39 -0.51 4.01 3.83 3dwhA1 LEU 603 H -0.04 0.44 0.02 -0.55 8.37 8.24 3dwhA1 LEU 603 HA -0.08 0.03 0.52 -0.75 4.35 4.07 3dwhA1 LEU 603 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.56 3dwhA1 LEU 603 HB3 -0.12 -0.03 -0.05 -0.04 1.64 1.40 3dwhA1 LEU 603 HG -0.05 0.01 -0.05 -0.04 1.64 1.50 3dwhA1 LEU 603 HD13 -0.07 -0.03 -0.28 -0.04 0.93 0.52 3dwhA1 LEU 603 HD23 -0.08 0.01 -0.14 -0.04 0.89 0.65 3dwhA1 THR 604 H -0.10 0.25 0.24 -0.55 8.28 8.12 3dwhA1 THR 604 HA -0.06 0.10 0.53 -0.75 4.39 4.20 3dwhA1 THR 604 HB -0.02 0.11 -0.13 -0.04 4.32 4.24 3dwhA1 THR 604 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 3dwhA1 MET 605 H -0.08 0.13 0.07 -0.55 8.47 8.03 3dwhA1 MET 605 HA -0.24 0.00 0.36 -0.75 4.52 3.88 3dwhA1 MET 605 HB2 -0.15 0.05 0.05 -0.04 2.15 2.06 3dwhA1 MET 605 HB3 -0.16 -0.01 0.05 -0.04 2.03 1.88 3dwhA1 MET 605 HG2 -0.57 0.00 -0.14 -0.04 2.63 1.89 3dwhA1 MET 605 HG3 -1.20 -0.05 -0.42 -0.04 2.56 0.85 3dwhA1 MET 605 HE3 -0.24 -0.01 -0.30 -0.04 2.10 1.50 3dwhA1 GLN 606 H -0.27 0.32 0.14 -0.55 8.47 8.12 3dwhA1 GLN 606 HA -0.06 0.00 0.74 -0.75 4.36 4.29 3dwhA1 GLN 606 HB2 -0.11 -0.08 0.38 -0.04 2.15 2.30 3dwhA1 GLN 606 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 3dwhA1 GLN 606 HG2 -0.30 0.00 0.26 -0.04 2.40 2.32 3dwhA1 GLN 606 HG3 -0.21 0.00 0.12 -0.04 2.39 2.25 3dwhA1 GLN 606 HE21 0.00 -0.01 0.04 -0.04 6.97 6.97 3dwhA1 GLN 606 HE22 0.02 -0.05 0.04 -0.04 7.69 7.66 3dwhA1 TYR 607 H 0.16 0.28 0.18 -0.55 8.29 8.37 3dwhA1 TYR 607 HA 0.03 0.10 0.87 -0.75 4.56 4.81 3dwhA1 TYR 607 HB2 0.08 -0.00 0.08 -0.04 3.06 3.18 3dwhA1 TYR 607 HB3 0.16 0.01 0.03 -0.04 2.98 3.14 3dwhA1 TYR 607 HD2 0.02 0.03 -0.02 -0.04 7.15 7.14 3dwhA1 TYR 607 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.78 3dwhA1 PRO 608 HA 0.16 0.11 0.54 -0.51 4.44 4.74 3dwhA1 PRO 608 HB2 0.15 0.17 -0.04 -0.04 2.28 2.52 3dwhA1 PRO 608 HB3 0.15 0.03 0.10 -0.04 2.02 2.26 3dwhA1 PRO 608 HG2 0.28 0.04 0.03 -0.04 2.03 2.33 3dwhA1 PRO 608 HG3 0.25 0.02 0.06 -0.04 2.03 2.32 3dwhA1 PRO 608 HD2 0.36 0.08 0.22 -0.04 3.68 4.29 3dwhA1 PRO 608 HD3 0.29 0.07 0.19 -0.04 3.65 4.16 3dwhA1 GLU 609 H 0.11 0.15 0.17 -0.55 8.60 8.48 3dwhA1 GLU 609 HA 0.10 -0.07 0.55 -0.75 4.29 4.12 3dwhA1 GLU 609 HB2 0.07 0.01 0.20 -0.04 2.09 2.33 3dwhA1 GLU 609 HB3 0.06 0.02 0.13 -0.04 1.99 2.16 3dwhA1 GLU 609 HG2 0.05 0.09 0.06 -0.04 2.34 2.50 3dwhA1 GLU 609 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 3dwhA1 GLY 610 H 0.09 0.03 0.26 -0.55 8.43 8.26 3dwhA1 GLY 610 HA2 0.05 0.09 0.35 -0.51 4.01 3.99 3dwhA1 GLY 610 HA3 0.07 0.19 0.34 -0.51 4.01 4.09 3dwhA1 TYR 611 H 0.24 0.44 -0.22 -0.55 8.29 8.20 3dwhA1 TYR 611 HA 0.07 0.14 0.19 -0.75 4.56 4.20 3dwhA1 TYR 611 HB2 0.22 0.00 0.00 -0.04 3.06 3.24 3dwhA1 TYR 611 HB3 0.19 -0.05 0.03 -0.04 2.98 3.11 3dwhA1 TYR 611 HD2 0.12 -0.01 -0.08 -0.04 7.15 7.14 3dwhA1 TYR 611 HE2 0.14 -0.00 -0.02 -0.04 6.85 6.92 3dwhA1 LEU 612 H 0.04 -0.08 -0.28 -0.55 8.37 7.51 3dwhA1 LEU 612 HA -0.24 0.12 0.35 -0.75 4.35 3.83 3dwhA1 LEU 612 HB2 -0.10 0.21 -0.34 -0.04 1.64 1.37 3dwhA1 LEU 612 HB3 -0.15 0.03 -0.04 -0.04 1.64 1.44 3dwhA1 LEU 612 HG -0.21 -0.14 -0.09 -0.04 1.64 1.16 3dwhA1 LEU 612 HD13 -0.44 0.00 -0.06 -0.04 0.93 0.40 3dwhA1 LEU 612 HD23 -0.49 0.01 -0.07 -0.04 0.89 0.30 3dwhA1 GLU 613 H -0.07 0.05 0.01 -0.55 8.60 8.05 3dwhA1 GLU 613 HA -0.03 0.15 -0.50 -0.75 4.29 3.16 3dwhA1 GLU 613 HB2 -0.02 -0.01 -0.05 -0.04 2.09 1.97 3dwhA1 GLU 613 HB3 -0.00 -0.00 -0.02 -0.04 1.99 1.93 3dwhA1 GLU 613 HG2 -0.04 0.12 -0.00 -0.04 2.34 2.38 3dwhA1 GLU 613 HG3 -0.04 -0.00 0.12 -0.04 2.34 2.38 3dwhA1 ALA 614 H 0.05 -0.09 -0.13 -0.55 8.40 7.68