============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 11 1.000 6.284 -6.748 -7.249 -99.200 -91.000 TYR 16 0.840 8.235 -16.958 1.827 -99.200 -91.000 TYR 20 0.840 1.272 -10.414 6.345 -99.200 -91.000 HIS 26 0.900 1.610 -10.146 13.717 -99.200 -91.000 PHE 35 1.000 1.734 -5.758 0.799 -99.200 -91.000 PHE 39 1.000 4.412 -7.412 -4.381 -99.200 -91.000 TRP 41 1.040 -1.155 0.417 -10.064 -99.200 -91.000 TRP6 41 1.020 0.513 1.518 -8.809 -99.200 -91.000 TYR 53 0.840 10.165 -5.855 -9.563 -99.200 -91.000 TYR 55 0.840 11.239 5.190 -10.313 -99.200 -91.000 HIS 60 0.900 9.012 4.601 2.021 -99.200 -91.000 HIS 95 0.900 -10.172 6.993 -5.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cprA4 GLY 476 HA2 0.00 -0.07 0.19 -0.51 4.01 3.61 2cprA4 GLY 476 HA3 0.00 -0.00 0.11 -0.51 4.01 3.60 2cprA4 SER 477 H 0.00 0.13 0.00 -0.55 8.46 8.05 2cprA4 SER 477 HA -0.01 0.21 0.85 -0.75 4.49 4.79 2cprA4 SER 477 HB2 -0.00 0.04 0.01 -0.04 3.95 3.95 2cprA4 SER 477 HB3 -0.00 -0.01 0.19 -0.04 3.93 4.06 2cprA4 SER 478 H -0.01 0.38 -0.11 -0.55 8.46 8.17 2cprA4 SER 478 HA -0.01 0.10 0.96 -0.75 4.49 4.79 2cprA4 SER 478 HB2 -0.08 -0.04 0.03 -0.04 3.95 3.81 2cprA4 SER 478 HB3 -0.03 0.02 -0.10 -0.04 3.93 3.79 2cprA4 GLY 479 H -0.01 0.16 0.01 -0.55 8.43 8.05 2cprA4 GLY 479 HA2 -0.02 0.18 0.62 -0.51 4.01 4.29 2cprA4 GLY 479 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 2cprA4 SER 480 H -0.00 0.03 0.09 -0.55 8.46 8.03 2cprA4 SER 480 HA 0.01 0.20 0.70 -0.75 4.49 4.64 2cprA4 SER 480 HB2 0.04 -0.07 0.05 -0.04 3.95 3.93 2cprA4 SER 480 HB3 0.02 0.04 0.07 -0.04 3.93 4.03 2cprA4 SER 481 H 0.02 0.26 0.19 -0.55 8.46 8.38 2cprA4 SER 481 HA 0.04 0.08 0.69 -0.75 4.49 4.54 2cprA4 SER 481 HB2 0.02 0.12 -0.16 -0.04 3.95 3.89 2cprA4 SER 481 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 2cprA4 GLY 482 H 0.05 0.10 0.04 -0.55 8.43 8.07 2cprA4 GLY 482 HA2 0.04 -0.04 0.39 -0.51 4.01 3.90 2cprA4 GLY 482 HA3 0.04 0.27 0.90 -0.51 4.01 4.70 2cprA4 LYS 483 H 0.06 0.11 0.14 -0.55 8.42 8.17 2cprA4 LYS 483 HA 0.10 0.10 0.63 -0.75 4.32 4.40 2cprA4 LYS 483 HB2 0.10 -0.00 0.08 -0.04 1.87 2.00 2cprA4 LYS 483 HB3 0.15 0.05 0.01 -0.04 1.79 1.95 2cprA4 LYS 483 HG2 0.11 0.02 0.06 -0.04 1.46 1.61 2cprA4 LYS 483 HG3 0.08 -0.05 0.03 -0.04 1.46 1.49 2cprA4 LYS 483 HD2 0.12 -0.09 0.04 -0.04 1.69 1.72 2cprA4 LYS 483 HD3 0.09 0.04 0.03 -0.04 1.68 1.80 2cprA4 LYS 483 HE2 0.06 0.02 0.03 -0.04 2.99 3.06 2cprA4 LYS 483 HE3 0.08 0.01 0.03 -0.04 2.99 3.07 2cprA4 PRO 484 HA 0.01 0.07 0.40 -0.51 4.44 4.41 2cprA4 PRO 484 HB2 -0.06 0.04 -0.09 -0.04 2.28 2.12 2cprA4 PRO 484 HB3 0.06 0.05 0.04 -0.04 2.02 2.13 2cprA4 PRO 484 HG2 0.20 -0.05 0.01 -0.04 2.03 2.15 2cprA4 PRO 484 HG3 0.16 0.20 0.04 -0.04 2.03 2.38 2cprA4 PRO 484 HD2 0.16 -0.03 0.04 -0.04 3.68 3.81 2cprA4 PRO 484 HD3 0.11 0.08 0.19 -0.04 3.65 3.99 2cprA4 ILE 485 H -0.03 0.17 0.10 -0.55 8.25 7.94 2cprA4 ILE 485 HA 0.04 0.08 0.82 -0.75 4.18 4.36 2cprA4 ILE 485 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 2cprA4 ILE 485 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.42 2cprA4 ILE 485 HG13 0.04 0.09 -0.17 -0.04 1.21 1.13 2cprA4 ILE 485 HG23 0.04 0.01 -0.21 -0.04 0.93 0.73 2cprA4 ILE 485 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.83 2cprA4 PHE 486 H -0.07 0.15 0.12 -0.55 8.34 7.98 2cprA4 PHE 486 HA 0.13 0.27 0.68 -0.75 4.62 4.94 2cprA4 PHE 486 HB2 -0.83 -0.02 0.20 -0.04 3.15 2.46 2cprA4 PHE 486 HB3 -0.27 -0.10 0.06 -0.04 3.06 2.71 2cprA4 PHE 486 HD2 -1.23 -0.01 0.02 -0.04 7.28 6.02 2cprA4 PHE 486 HE2 -1.21 0.04 -0.08 -0.04 7.38 6.09 2cprA4 PHE 486 HZ -0.87 0.11 0.13 -0.04 7.32 6.65 2cprA4 THR 487 H 0.15 0.08 0.10 -0.55 8.28 8.06 2cprA4 THR 487 HA 0.11 0.03 0.28 -0.75 4.39 4.05 2cprA4 THR 487 HB 0.06 0.16 -0.25 -0.04 4.32 4.25 2cprA4 THR 487 HG23 0.04 0.01 0.05 -0.04 1.22 1.27 2cprA4 ASP 488 H 0.13 -0.13 -0.83 -0.55 8.40 7.02 2cprA4 ASP 488 HA 0.08 -0.04 0.23 -0.75 4.63 4.15 2cprA4 ASP 488 HB2 0.04 -0.10 -0.22 -0.04 2.71 2.39 2cprA4 ASP 488 HB3 0.05 0.17 0.22 -0.04 2.70 3.10 2cprA4 GLU 489 H 0.18 0.50 0.08 -0.55 8.60 8.81 2cprA4 GLU 489 HA 0.11 -0.01 0.42 -0.75 4.29 4.06 2cprA4 GLU 489 HB2 0.07 -0.08 0.13 -0.04 2.09 2.17 2cprA4 GLU 489 HB3 0.06 0.23 -0.18 -0.04 1.99 2.06 2cprA4 GLU 489 HG2 0.06 0.07 -0.34 -0.04 2.34 2.09 2cprA4 GLU 489 HG3 0.07 -0.03 -0.45 -0.04 2.34 1.89 2cprA4 SER 490 H 0.11 0.16 0.18 -0.55 8.46 8.37 2cprA4 SER 490 HA 0.08 0.24 0.99 -0.75 4.49 5.04 2cprA4 SER 490 HB2 0.12 0.03 -0.04 -0.04 3.95 4.02 2cprA4 SER 490 HB3 0.08 -0.01 0.04 -0.04 3.93 4.00 2cprA4 TYR 491 H 0.05 0.24 0.22 -0.55 8.29 8.26 2cprA4 TYR 491 HA 0.00 0.19 0.62 -0.75 4.56 4.63 2cprA4 TYR 491 HB2 0.00 0.17 -0.31 -0.04 3.06 2.88 2cprA4 TYR 491 HB3 -0.02 -0.08 -0.07 -0.04 2.98 2.78 2cprA4 TYR 491 HD2 -0.00 0.07 0.10 -0.04 7.15 7.28 2cprA4 TYR 491 HE2 0.00 0.06 0.05 -0.04 6.85 6.92 2cprA4 LEU 492 H -1.14 0.23 0.17 -0.55 8.37 7.07 2cprA4 LEU 492 HA -0.04 0.12 0.57 -0.75 4.35 4.24 2cprA4 LEU 492 HB2 -0.61 0.00 0.18 -0.04 1.64 1.17 2cprA4 LEU 492 HB3 -0.21 0.09 -0.04 -0.04 1.64 1.44 2cprA4 LEU 492 HG 0.04 0.03 0.03 -0.04 1.64 1.69 2cprA4 LEU 492 HD13 -0.20 -0.01 -0.04 -0.04 0.93 0.65 2cprA4 LEU 492 HD23 -0.12 0.03 0.01 -0.04 0.89 0.76 2cprA4 GLU 493 H -0.10 0.10 -0.00 -0.55 8.60 8.05 2cprA4 GLU 493 HA -0.02 0.13 0.23 -0.75 4.29 3.88 2cprA4 GLU 493 HB2 0.25 -0.00 0.09 -0.04 2.09 2.38 2cprA4 GLU 493 HB3 0.19 -0.03 -0.06 -0.04 1.99 2.06 2cprA4 GLU 493 HG2 0.06 0.00 -0.06 -0.04 2.34 2.31 2cprA4 GLU 493 HG3 0.03 0.06 -0.05 -0.04 2.34 2.34 2cprA4 LEU 494 H 0.01 -0.06 -1.05 -0.55 8.37 6.72 2cprA4 LEU 494 HA -0.04 0.14 0.66 -0.75 4.35 4.36 2cprA4 LEU 494 HB2 -0.07 -0.05 0.01 -0.04 1.64 1.49 2cprA4 LEU 494 HB3 -0.07 0.04 0.09 -0.04 1.64 1.65 2cprA4 LEU 494 HG 0.04 0.05 -0.30 -0.04 1.64 1.38 2cprA4 LEU 494 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2cprA4 LEU 494 HD23 -0.78 -0.01 -0.01 -0.04 0.89 0.04 2cprA4 TYR 495 H -0.01 0.21 0.16 -0.55 8.29 8.10 2cprA4 TYR 495 HA -0.52 0.03 0.44 -0.75 4.56 3.76 2cprA4 TYR 495 HB2 -0.22 0.00 0.14 -0.04 3.06 2.94 2cprA4 TYR 495 HB3 -0.20 -0.07 0.28 -0.04 2.98 2.95 2cprA4 TYR 495 HD2 -0.31 -0.04 0.03 -0.04 7.15 6.80 2cprA4 TYR 495 HE2 -0.13 -0.05 -0.01 -0.04 6.85 6.63 2cprA4 ARG 496 H -0.28 0.56 -0.08 -0.55 8.46 8.10 2cprA4 ARG 496 HA -0.67 0.23 0.65 -0.75 4.34 3.80 2cprA4 ARG 496 HB2 -0.30 -0.02 -0.01 -0.04 1.90 1.52 2cprA4 ARG 496 HB3 -0.38 -0.03 0.07 -0.04 1.80 1.43 2cprA4 ARG 496 HG2 -0.69 0.06 -0.12 -0.04 1.67 0.88 2cprA4 ARG 496 HG3 -1.29 -0.05 -0.14 -0.04 1.67 0.15 2cprA4 ARG 496 HD2 -0.11 -0.08 -0.03 -0.04 3.22 2.96 2cprA4 ARG 496 HD3 -0.20 0.00 -0.05 -0.04 3.22 2.93 2cprA4 LYS 497 H -0.25 0.45 -0.71 -0.55 8.42 7.35 2cprA4 LYS 497 HA -0.10 0.18 0.44 -0.75 4.32 4.09 2cprA4 LYS 497 HB2 -0.09 0.37 0.17 -0.04 1.87 2.28 2cprA4 LYS 497 HB3 -0.07 -0.16 0.11 -0.04 1.79 1.63 2cprA4 LYS 497 HG2 -0.00 -0.11 -0.01 -0.04 1.46 1.30 2cprA4 LYS 497 HG3 -0.03 -0.03 -0.02 -0.04 1.46 1.34 2cprA4 LYS 497 HD2 -0.04 0.37 0.19 -0.04 1.69 2.17 2cprA4 LYS 497 HD3 -0.01 -0.10 0.06 -0.04 1.68 1.59 2cprA4 LYS 497 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.84 2cprA4 LYS 497 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2cprA4 GLN 498 H -0.13 0.17 -0.03 -0.55 8.47 7.92 2cprA4 GLN 498 HA -0.07 0.15 0.51 -0.75 4.36 4.20 2cprA4 GLN 498 HB2 -0.05 -0.03 0.08 -0.04 2.15 2.10 2cprA4 GLN 498 HB3 -0.09 -0.00 0.09 -0.04 2.02 1.98 2cprA4 GLN 498 HG2 -0.03 0.01 0.04 -0.04 2.40 2.38 2cprA4 GLN 498 HG3 -0.05 0.03 0.08 -0.04 2.39 2.41 2cprA4 GLN 498 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 2cprA4 GLN 498 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 2cprA4 LYS 499 H -0.15 0.53 -1.09 -0.55 8.42 7.16 2cprA4 LYS 499 HA -0.22 0.06 0.17 -0.75 4.32 3.57 2cprA4 LYS 499 HB2 -0.08 0.00 -0.28 -0.04 1.87 1.47 2cprA4 LYS 499 HB3 -0.09 -0.04 0.19 -0.04 1.79 1.81 2cprA4 LYS 499 HG2 -0.10 -0.02 0.05 -0.04 1.46 1.35 2cprA4 LYS 499 HG3 -0.08 0.09 0.04 -0.04 1.46 1.47 2cprA4 LYS 499 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.60 2cprA4 LYS 499 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.59 2cprA4 LYS 499 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 2cprA4 LYS 499 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 2cprA4 LYS 500 H -0.28 -0.03 -0.70 -0.55 8.42 6.86 2cprA4 LYS 500 HA -0.14 0.18 0.89 -0.75 4.32 4.50 2cprA4 LYS 500 HB2 -0.10 0.26 -0.11 -0.04 1.87 1.88 2cprA4 LYS 500 HB3 -0.13 -0.09 -0.13 -0.04 1.79 1.40 2cprA4 LYS 500 HG2 -0.01 -0.07 -0.06 -0.04 1.46 1.28 2cprA4 LYS 500 HG3 -0.02 0.05 0.01 -0.04 1.46 1.46 2cprA4 LYS 500 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 2cprA4 LYS 500 HD3 -0.03 -0.05 -0.15 -0.04 1.68 1.40 2cprA4 LYS 500 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2cprA4 LYS 500 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 2cprA4 HIS 501 H 0.09 0.19 0.05 -0.55 8.41 8.19 2cprA4 HIS 501 HA -0.14 0.12 0.81 -0.75 4.63 4.66 2cprA4 HIS 501 HB2 -0.02 -0.01 0.16 -0.04 3.26 3.36 2cprA4 HIS 501 HB3 0.02 0.04 0.03 -0.04 3.20 3.25 2cprA4 HIS 501 HD2 -0.02 -0.00 -0.06 -0.04 6.97 6.85 2cprA4 HIS 501 HE1 -0.05 0.04 -0.05 -0.04 7.75 7.64 2cprA4 LEU 502 H 0.05 0.19 0.05 -0.55 8.37 8.12 2cprA4 LEU 502 HA 0.03 0.04 0.33 -0.75 4.35 4.00 2cprA4 LEU 502 HB2 0.19 -0.01 0.03 -0.04 1.64 1.81 2cprA4 LEU 502 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 2cprA4 LEU 502 HG -0.07 0.03 -0.02 -0.04 1.64 1.54 2cprA4 LEU 502 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.71 2cprA4 LEU 502 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2cprA4 ASN 503 H 0.04 0.09 0.14 -0.55 8.53 8.25 2cprA4 ASN 503 HA 0.03 0.21 0.57 -0.75 4.76 4.82 2cprA4 ASN 503 HB2 0.02 0.11 0.14 -0.04 2.88 3.11 2cprA4 ASN 503 HB3 0.02 -0.11 0.05 -0.04 2.79 2.71 2cprA4 ASN 503 HD21 0.02 0.10 0.05 -0.04 7.03 7.15 2cprA4 ASN 503 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 2cprA4 THR 504 H 0.01 0.16 0.15 -0.55 8.28 8.05 2cprA4 THR 504 HA -0.00 0.11 0.41 -0.75 4.39 4.15 2cprA4 THR 504 HB 0.01 -0.08 0.24 -0.04 4.32 4.45 2cprA4 THR 504 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2cprA4 GLN 505 H 0.01 0.08 0.02 -0.55 8.47 8.03 2cprA4 GLN 505 HA 0.02 0.22 0.40 -0.75 4.36 4.24 2cprA4 GLN 505 HB2 0.01 -0.15 0.09 -0.04 2.15 2.07 2cprA4 GLN 505 HB3 0.02 0.08 -0.11 -0.04 2.02 1.97 2cprA4 GLN 505 HG2 0.01 0.43 0.13 -0.04 2.40 2.93 2cprA4 GLN 505 HG3 0.01 -0.12 -0.01 -0.04 2.39 2.23 2cprA4 GLN 505 HE21 0.01 0.59 0.18 -0.04 6.97 7.71 2cprA4 GLN 505 HE22 0.01 -0.12 0.08 -0.04 7.69 7.61 2cprA4 GLN 506 H 0.02 -0.06 -0.40 -0.55 8.47 7.49 2cprA4 GLN 506 HA 0.05 0.33 0.37 -0.75 4.36 4.35 2cprA4 GLN 506 HB2 0.03 -0.08 0.08 -0.04 2.15 2.14 2cprA4 GLN 506 HB3 0.04 0.01 -0.06 -0.04 2.02 1.97 2cprA4 GLN 506 HG2 0.03 0.29 0.13 -0.04 2.40 2.81 2cprA4 GLN 506 HG3 0.02 -0.10 0.06 -0.04 2.39 2.34 2cprA4 GLN 506 HE21 0.02 0.33 0.14 -0.04 6.97 7.41 2cprA4 GLN 506 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 2cprA4 LEU 507 H 0.03 0.63 -0.26 -0.55 8.37 8.22 2cprA4 LEU 507 HA 0.03 -0.05 0.36 -0.75 4.35 3.93 2cprA4 LEU 507 HB2 -0.02 0.23 0.20 -0.04 1.64 2.01 2cprA4 LEU 507 HB3 -0.07 -0.09 -0.03 -0.04 1.64 1.42 2cprA4 LEU 507 HG -0.00 0.13 -0.17 -0.04 1.64 1.55 2cprA4 LEU 507 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.66 2cprA4 LEU 507 HD23 -0.36 -0.04 -0.02 -0.04 0.89 0.44 2cprA4 THR 508 H 0.03 0.54 -0.08 -0.55 8.28 8.22 2cprA4 THR 508 HA 0.04 -0.05 0.37 -0.75 4.39 3.99 2cprA4 THR 508 HB 0.03 0.18 0.25 -0.04 4.32 4.73 2cprA4 THR 508 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 2cprA4 ALA 509 H 0.06 0.61 -0.07 -0.55 8.40 8.45 2cprA4 ALA 509 HA 0.03 -0.02 0.34 -0.75 4.34 3.95 2cprA4 ALA 509 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 2cprA4 PHE 510 H 0.20 0.67 -0.11 -0.55 8.34 8.55 2cprA4 PHE 510 HA 0.06 -0.05 0.36 -0.75 4.62 4.23 2cprA4 PHE 510 HB2 0.03 0.03 0.09 -0.04 3.15 3.26 2cprA4 PHE 510 HB3 0.01 0.16 0.20 -0.04 3.06 3.39 2cprA4 PHE 510 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 2cprA4 PHE 510 HE2 -0.16 -0.04 -0.05 -0.04 7.38 7.09 2cprA4 PHE 510 HZ -0.32 -0.04 -0.11 -0.04 7.32 6.81 2cprA4 GLN 511 H 0.23 0.71 -0.09 -0.55 8.47 8.76 2cprA4 GLN 511 HA 0.07 -0.07 0.35 -0.75 4.36 3.95 2cprA4 GLN 511 HB2 0.12 -0.00 0.10 -0.04 2.15 2.32 2cprA4 GLN 511 HB3 0.08 0.17 0.16 -0.04 2.02 2.40 2cprA4 GLN 511 HG2 0.07 -0.02 -0.03 -0.04 2.40 2.38 2cprA4 GLN 511 HG3 0.08 0.00 -0.19 -0.04 2.39 2.24 2cprA4 GLN 511 HE21 0.13 0.02 -0.08 -0.04 6.97 6.99 2cprA4 GLN 511 HE22 0.23 -0.04 -0.02 -0.04 7.69 7.81 2cprA4 LEU 512 H 0.06 0.62 -0.09 -0.55 8.37 8.41 2cprA4 LEU 512 HA 0.07 -0.05 0.37 -0.75 4.35 3.99 2cprA4 LEU 512 HB2 0.02 0.17 0.18 -0.04 1.64 1.97 2cprA4 LEU 512 HB3 0.02 -0.10 0.03 -0.04 1.64 1.55 2cprA4 LEU 512 HG 0.04 0.13 0.06 -0.04 1.64 1.83 2cprA4 LEU 512 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2cprA4 LEU 512 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 2cprA4 LEU 513 H 0.02 0.73 -0.07 -0.55 8.37 8.50 2cprA4 LEU 513 HA 0.12 -0.05 0.36 -0.75 4.35 4.02 2cprA4 LEU 513 HB2 -0.03 0.16 0.20 -0.04 1.64 1.94 2cprA4 LEU 513 HB3 0.09 -0.07 -0.01 -0.04 1.64 1.61 2cprA4 LEU 513 HG -0.06 0.07 0.01 -0.04 1.64 1.63 2cprA4 LEU 513 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.83 2cprA4 LEU 513 HD23 -0.25 -0.02 -0.01 -0.04 0.89 0.56 2cprA4 PHE 514 H -0.05 0.68 0.05 -0.55 8.34 8.47 2cprA4 PHE 514 HA 0.05 -0.05 0.34 -0.75 4.62 4.20 2cprA4 PHE 514 HB2 -0.68 0.06 0.10 -0.04 3.15 2.59 2cprA4 PHE 514 HB3 -0.13 0.10 0.11 -0.04 3.06 3.11 2cprA4 PHE 514 HD2 -0.12 0.02 -0.03 -0.04 7.28 7.11 2cprA4 PHE 514 HE2 -0.57 0.02 -0.06 -0.04 7.38 6.73 2cprA4 PHE 514 HZ -1.19 0.06 -0.22 -0.04 7.32 5.93 2cprA4 ALA 515 H 0.19 0.57 -0.30 -0.55 8.40 8.31 2cprA4 ALA 515 HA -0.03 -0.06 0.42 -0.75 4.34 3.91 2cprA4 ALA 515 HB3 0.09 0.02 0.11 -0.04 1.41 1.60 2cprA4 TRP 516 H 0.26 0.68 0.14 -0.55 7.97 8.50 2cprA4 TRP 516 HA -0.05 -0.06 0.36 -0.75 4.62 4.12 2cprA4 TRP 516 HB2 -0.02 -0.03 0.09 -0.04 3.23 3.23 2cprA4 TRP 516 HB3 -0.02 0.16 0.19 -0.04 3.23 3.51 2cprA4 TRP 516 HD1 -0.02 -0.00 -0.01 -0.04 7.22 7.14 2cprA4 TRP 516 HE1 -0.01 -0.04 -0.02 -0.04 10.20 10.09 2cprA4 TRP 516 HE3 -0.01 0.15 -0.06 -0.04 7.59 7.62 2cprA4 TRP 516 HZ2 -0.01 -0.05 -0.09 -0.04 7.44 7.24 2cprA4 TRP 516 HZ3 -0.01 0.00 -0.10 -0.04 7.13 6.98 2cprA4 TRP 516 HH2 -0.02 -0.03 -0.11 -0.04 7.19 6.99 2cprA4 ARG 517 H 0.27 0.81 -0.36 -0.55 8.46 8.63 2cprA4 ARG 517 HA -1.11 -0.06 0.36 -0.75 4.34 2.77 2cprA4 ARG 517 HB2 0.28 0.05 -0.02 -0.04 1.90 2.17 2cprA4 ARG 517 HB3 0.02 0.09 0.17 -0.04 1.80 2.04 2cprA4 ARG 517 HG2 -0.15 -0.11 -0.07 -0.04 1.67 1.29 2cprA4 ARG 517 HG3 0.11 -0.03 -0.06 -0.04 1.67 1.65 2cprA4 ARG 517 HD2 0.21 0.12 0.07 -0.04 3.22 3.58 2cprA4 ARG 517 HD3 0.29 -0.01 0.03 -0.04 3.22 3.49 2cprA4 ASP 518 H -0.48 0.60 0.12 -0.55 8.40 8.09 2cprA4 ASP 518 HA -0.61 -0.06 0.38 -0.75 4.63 3.59 2cprA4 ASP 518 HB2 -2.03 0.03 0.19 -0.04 2.71 0.85 2cprA4 ASP 518 HB3 -0.56 0.13 0.18 -0.04 2.70 2.40 2cprA4 LYS 519 H -0.33 0.55 -0.28 -0.55 8.42 7.81 2cprA4 LYS 519 HA -0.20 -0.02 0.38 -0.75 4.32 3.74 2cprA4 LYS 519 HB2 -0.15 -0.02 0.07 -0.04 1.87 1.73 2cprA4 LYS 519 HB3 -0.29 0.26 0.17 -0.04 1.79 1.89 2cprA4 LYS 519 HG2 -0.12 -0.05 -0.00 -0.04 1.46 1.24 2cprA4 LYS 519 HG3 -0.08 -0.02 -0.01 -0.04 1.46 1.31 2cprA4 LYS 519 HD2 -0.22 0.01 -0.63 -0.04 1.69 0.80 2cprA4 LYS 519 HD3 -0.10 -0.04 -0.09 -0.04 1.68 1.41 2cprA4 LYS 519 HE2 -0.09 -0.03 0.03 -0.04 2.99 2.86 2cprA4 LYS 519 HE3 -0.53 0.22 0.10 -0.04 2.99 2.74 2cprA4 THR 520 H -0.56 0.60 0.01 -0.55 8.28 7.79 2cprA4 THR 520 HA -0.26 -0.01 0.47 -0.75 4.39 3.84 2cprA4 THR 520 HB -0.62 0.09 0.15 -0.04 4.32 3.90 2cprA4 THR 520 HG23 -0.21 -0.04 0.01 -0.04 1.22 0.94 2cprA4 ALA 521 H -0.30 0.64 -0.18 -0.55 8.40 8.01 2cprA4 ALA 521 HA -0.12 -0.07 0.48 -0.75 4.34 3.87 2cprA4 ALA 521 HB3 -0.14 0.02 0.05 -0.04 1.41 1.30 2cprA4 ARG 522 H -0.18 0.47 -0.37 -0.55 8.46 7.82 2cprA4 ARG 522 HA -0.12 0.04 0.55 -0.75 4.34 4.05 2cprA4 ARG 522 HB2 -0.12 -0.05 0.10 -0.04 1.90 1.78 2cprA4 ARG 522 HB3 -0.13 0.27 0.22 -0.04 1.80 2.12 2cprA4 ARG 522 HG2 -0.08 0.02 -0.14 -0.04 1.67 1.43 2cprA4 ARG 522 HG3 -0.07 -0.06 0.05 -0.04 1.67 1.55 2cprA4 ARG 522 HD2 -0.08 -0.03 0.01 -0.04 3.22 3.08 2cprA4 ARG 522 HD3 -0.07 0.02 -0.04 -0.04 3.22 3.08 2cprA4 ARG 523 H -0.12 0.28 -0.13 -0.55 8.46 7.93 2cprA4 ARG 523 HA -0.07 0.14 0.70 -0.75 4.34 4.36 2cprA4 ARG 523 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.85 2cprA4 ARG 523 HB3 -0.08 0.01 0.10 -0.04 1.80 1.78 2cprA4 ARG 523 HG2 -0.11 0.17 0.25 -0.04 1.67 1.95 2cprA4 ARG 523 HG3 -0.06 0.02 -0.24 -0.04 1.67 1.35 2cprA4 ARG 523 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.12 2cprA4 ARG 523 HD3 -0.07 -0.05 0.03 -0.04 3.22 3.09 2cprA4 GLU 524 H -0.09 0.54 0.10 -0.55 8.60 8.61 2cprA4 GLU 524 HA -0.04 0.06 0.47 -0.75 4.29 4.02 2cprA4 GLU 524 HB2 -0.05 0.10 0.15 -0.04 2.09 2.24 2cprA4 GLU 524 HB3 -0.01 -0.06 -0.09 -0.04 1.99 1.79 2cprA4 GLU 524 HG2 -0.00 -0.07 -0.02 -0.04 2.34 2.21 2cprA4 GLU 524 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2cprA4 ASP 525 H -0.09 0.25 -0.31 -0.55 8.40 7.71 2cprA4 ASP 525 HA -0.11 0.09 0.29 -0.75 4.63 4.15 2cprA4 ASP 525 HB2 -0.07 0.06 -0.32 -0.04 2.71 2.34 2cprA4 ASP 525 HB3 -0.07 0.17 0.34 -0.04 2.70 3.10 2cprA4 GLU 526 H -0.11 0.22 0.12 -0.55 8.60 8.28 2cprA4 GLU 526 HA -0.14 0.20 0.85 -0.75 4.29 4.45 2cprA4 GLU 526 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.02 2cprA4 GLU 526 HB3 -0.23 -0.14 0.10 -0.04 1.99 1.68 2cprA4 GLU 526 HG2 -0.21 0.16 -0.17 -0.04 2.34 2.08 2cprA4 GLU 526 HG3 -0.09 0.04 -0.43 -0.04 2.34 1.81 2cprA4 SER 527 H -0.11 0.11 0.11 -0.55 8.46 8.03 2cprA4 SER 527 HA -0.16 0.15 0.42 -0.75 4.49 4.14 2cprA4 SER 527 HB2 0.03 -0.10 0.13 -0.04 3.95 3.98 2cprA4 SER 527 HB3 -0.03 0.11 0.11 -0.04 3.93 4.08 2cprA4 TYR 528 H 0.05 0.16 0.19 -0.55 8.29 8.14 2cprA4 TYR 528 HA 0.10 0.18 0.62 -0.75 4.56 4.71 2cprA4 TYR 528 HB2 0.14 -0.01 0.17 -0.04 3.06 3.32 2cprA4 TYR 528 HB3 0.25 0.08 0.10 -0.04 2.98 3.37 2cprA4 TYR 528 HD2 0.08 0.02 0.07 -0.04 7.15 7.29 2cprA4 TYR 528 HE2 -0.19 0.00 0.05 -0.04 6.85 6.67 2cprA4 GLY 529 H 0.18 0.03 -0.12 -0.55 8.43 7.98 2cprA4 GLY 529 HA2 0.16 0.20 0.62 -0.51 4.01 4.49 2cprA4 GLY 529 HA3 0.15 0.01 0.33 -0.51 4.01 3.99 2cprA4 TYR 530 H 0.21 0.15 -0.87 -0.55 8.29 7.23 2cprA4 TYR 530 HA 0.06 0.25 0.83 -0.75 4.56 4.95 2cprA4 TYR 530 HB2 0.02 0.03 -0.09 -0.04 3.06 2.98 2cprA4 TYR 530 HB3 0.01 0.03 -0.05 -0.04 2.98 2.93 2cprA4 TYR 530 HD2 0.00 -0.00 -0.04 -0.04 7.15 7.07 2cprA4 TYR 530 HE2 -0.00 0.02 -0.06 -0.04 6.85 6.76 2cprA4 VAL 531 H 0.16 0.19 -0.02 -0.55 8.24 8.02 2cprA4 VAL 531 HA -0.52 0.01 0.33 -0.75 4.13 3.19 2cprA4 VAL 531 HB -0.02 0.01 0.06 -0.04 2.12 2.13 2cprA4 VAL 531 HG13 -0.14 0.00 -0.10 -0.04 0.97 0.69 2cprA4 VAL 531 HG23 0.11 0.03 -0.00 -0.04 0.95 1.04 2cprA4 LEU 532 H 0.05 0.11 -0.33 -0.55 8.37 7.65 2cprA4 LEU 532 HA 0.01 0.16 0.55 -0.75 4.35 4.31 2cprA4 LEU 532 HB2 0.19 0.02 -0.28 -0.04 1.64 1.53 2cprA4 LEU 532 HB3 0.17 -0.03 0.07 -0.04 1.64 1.81 2cprA4 LEU 532 HG 0.07 0.04 -0.12 -0.04 1.64 1.59 2cprA4 LEU 532 HD13 0.05 0.01 -0.02 -0.04 0.93 0.94 2cprA4 LEU 532 HD23 0.25 -0.01 -0.07 -0.04 0.89 1.03 2cprA4 PRO 533 HA 0.09 0.14 0.41 -0.51 4.44 4.57 2cprA4 PRO 533 HB2 0.09 -0.18 0.12 -0.04 2.28 2.28 2cprA4 PRO 533 HB3 0.12 0.16 0.07 -0.04 2.02 2.33 2cprA4 PRO 533 HG2 -0.63 -0.25 -0.03 -0.04 2.03 1.08 2cprA4 PRO 533 HG3 0.11 0.18 0.01 -0.04 2.03 2.29 2cprA4 PRO 533 HD2 -0.08 0.11 0.10 -0.04 3.68 3.77 2cprA4 PRO 533 HD3 -0.00 0.33 -0.12 -0.04 3.65 3.82 2cprA4 ASN 534 H 0.09 0.18 0.16 -0.55 8.53 8.42 2cprA4 ASN 534 HA 0.10 0.16 0.54 -0.75 4.76 4.81 2cprA4 ASN 534 HB2 0.09 -0.03 0.11 -0.04 2.88 3.01 2cprA4 ASN 534 HB3 0.07 0.05 0.03 -0.04 2.79 2.91 2cprA4 ASN 534 HD21 0.08 0.02 0.01 -0.04 7.03 7.11 2cprA4 ASN 534 HD22 0.05 -0.07 -0.07 -0.04 7.74 7.61 2cprA4 HIS 535 H 0.16 0.10 0.02 -0.55 8.41 8.14 2cprA4 HIS 535 HA 0.04 0.10 0.35 -0.75 4.63 4.36 2cprA4 HIS 535 HB2 0.03 0.08 0.03 -0.04 3.26 3.37 2cprA4 HIS 535 HB3 0.03 -0.01 0.10 -0.04 3.20 3.28 2cprA4 HIS 535 HD2 0.05 -0.04 0.03 -0.04 6.97 6.96 2cprA4 HIS 535 HE1 0.03 0.10 -0.04 -0.04 7.75 7.79 2cprA4 MET 536 H -1.11 0.01 -0.38 -0.55 8.47 6.44 2cprA4 MET 536 HA -0.13 0.12 0.33 -0.75 4.52 4.09 2cprA4 MET 536 HB2 -0.63 -0.00 0.02 -0.04 2.15 1.50 2cprA4 MET 536 HB3 -0.21 0.01 -0.02 -0.04 2.03 1.77 2cprA4 MET 536 HG2 -0.04 0.01 -0.14 -0.04 2.63 2.42 2cprA4 MET 536 HG3 -0.03 0.02 -0.04 -0.04 2.56 2.46 2cprA4 MET 536 HE3 0.09 -0.01 0.01 -0.04 2.10 2.15 2cprA4 MET 537 H -0.07 0.35 -0.31 -0.55 8.47 7.90 2cprA4 MET 537 HA 0.05 -0.01 0.30 -0.75 4.52 4.11 2cprA4 MET 537 HB2 0.09 0.28 0.10 -0.04 2.15 2.58 2cprA4 MET 537 HB3 0.15 -0.02 0.15 -0.04 2.03 2.27 2cprA4 MET 537 HG2 0.05 -0.04 -0.06 -0.04 2.63 2.54 2cprA4 MET 537 HG3 0.09 -0.03 -0.02 -0.04 2.56 2.56 2cprA4 MET 537 HE3 0.22 0.03 -0.02 -0.04 2.10 2.29 2cprA4 LEU 538 H 0.11 0.62 -0.12 -0.55 8.37 8.45 2cprA4 LEU 538 HA 0.20 -0.01 0.34 -0.75 4.35 4.12 2cprA4 LEU 538 HB2 0.07 0.10 0.13 -0.04 1.64 1.90 2cprA4 LEU 538 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 2cprA4 LEU 538 HG 0.16 0.00 0.07 -0.04 1.64 1.83 2cprA4 LEU 538 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2cprA4 LEU 538 HD23 -0.11 0.01 0.03 -0.04 0.89 0.78 2cprA4 LYS 539 H 0.06 0.53 -0.13 -0.55 8.42 8.32 2cprA4 LYS 539 HA 0.04 -0.03 0.33 -0.75 4.32 3.91 2cprA4 LYS 539 HB2 0.07 0.23 0.20 -0.04 1.87 2.33 2cprA4 LYS 539 HB3 0.04 0.00 0.14 -0.04 1.79 1.93 2cprA4 LYS 539 HG2 0.04 -0.01 -0.08 -0.04 1.46 1.37 2cprA4 LYS 539 HG3 0.05 -0.05 0.04 -0.04 1.46 1.45 2cprA4 LYS 539 HD2 0.09 -0.05 -0.03 -0.04 1.69 1.66 2cprA4 LYS 539 HD3 0.10 -0.00 -0.06 -0.04 1.68 1.68 2cprA4 LYS 539 HE2 0.04 0.04 -0.01 -0.04 2.99 3.03 2cprA4 LYS 539 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.92 2cprA4 ILE 540 H 0.03 0.57 -0.12 -0.55 8.25 8.18 2cprA4 ILE 540 HA 0.01 0.00 0.43 -0.75 4.18 3.88 2cprA4 ILE 540 HB 0.01 0.08 0.15 -0.04 1.89 2.09 2cprA4 ILE 540 HG12 -0.01 -0.00 0.09 -0.04 1.49 1.52 2cprA4 ILE 540 HG13 0.01 0.02 0.09 -0.04 1.21 1.28 2cprA4 ILE 540 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.75 2cprA4 ILE 540 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 2cprA4 ALA 541 H 0.07 0.70 0.05 -0.55 8.40 8.67 2cprA4 ALA 541 HA 0.06 -0.07 0.28 -0.75 4.34 3.86 2cprA4 ALA 541 HB3 0.20 0.00 0.06 -0.04 1.41 1.63 2cprA4 GLU 542 H 0.06 0.67 -0.49 -0.55 8.60 8.29 2cprA4 GLU 542 HA 0.04 -0.06 0.57 -0.75 4.29 4.08 2cprA4 GLU 542 HB2 0.03 0.16 0.08 -0.04 2.09 2.32 2cprA4 GLU 542 HB3 0.02 -0.10 0.00 -0.04 1.99 1.87 2cprA4 GLU 542 HG2 0.02 -0.14 -0.05 -0.04 2.34 2.13 2cprA4 GLU 542 HG3 0.05 0.17 -0.04 -0.04 2.34 2.48 2cprA4 GLU 543 H 0.03 0.57 0.13 -0.55 8.60 8.78 2cprA4 GLU 543 HA 0.01 -0.05 0.38 -0.75 4.29 3.87 2cprA4 GLU 543 HB2 0.01 0.06 0.27 -0.04 2.09 2.39 2cprA4 GLU 543 HB3 0.00 -0.11 -0.06 -0.04 1.99 1.78 2cprA4 GLU 543 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 2cprA4 GLU 543 HG3 0.02 0.13 -0.06 -0.04 2.34 2.39 2cprA4 LEU 544 H 0.02 0.57 -0.15 -0.55 8.37 8.26 2cprA4 LEU 544 HA 0.01 -0.01 0.17 -0.75 4.35 3.77 2cprA4 LEU 544 HB2 0.01 0.24 0.01 -0.04 1.64 1.86 2cprA4 LEU 544 HB3 0.01 -0.09 0.11 -0.04 1.64 1.63 2cprA4 LEU 544 HG 0.02 0.23 -0.39 -0.04 1.64 1.46 2cprA4 LEU 544 HD13 0.02 -0.07 -0.13 -0.04 0.93 0.71 2cprA4 LEU 544 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.79 2cprA4 PRO 545 HA -0.01 0.04 0.38 -0.51 4.44 4.33 2cprA4 PRO 545 HB2 -0.05 0.10 0.07 -0.04 2.28 2.37 2cprA4 PRO 545 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.96 2cprA4 PRO 545 HG2 -0.02 0.05 -0.01 -0.04 2.03 2.00 2cprA4 PRO 545 HG3 -0.02 0.05 -0.29 -0.04 2.03 1.73 2cprA4 PRO 545 HD2 -0.00 0.10 0.04 -0.04 3.68 3.77 2cprA4 PRO 545 HD3 -0.00 0.08 -0.09 -0.04 3.65 3.59 2cprA4 LYS 546 H -0.01 0.25 0.25 -0.55 8.42 8.36 2cprA4 LYS 546 HA 0.05 0.09 0.23 -0.75 4.32 3.93 2cprA4 LYS 546 HB2 0.03 0.00 0.07 -0.04 1.87 1.94 2cprA4 LYS 546 HB3 0.01 0.09 0.15 -0.04 1.79 2.00 2cprA4 LYS 546 HG2 -0.03 -0.00 -0.26 -0.04 1.46 1.13 2cprA4 LYS 546 HG3 -0.00 0.00 -0.05 -0.04 1.46 1.37 2cprA4 LYS 546 HD2 -0.01 0.06 0.05 -0.04 1.69 1.76 2cprA4 LYS 546 HD3 -0.01 -0.05 0.14 -0.04 1.68 1.71 2cprA4 LYS 546 HE2 -0.03 -0.10 -0.01 -0.04 2.99 2.80 2cprA4 LYS 546 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2cprA4 GLU 547 H -0.07 -0.06 -0.52 -0.55 8.60 7.40 2cprA4 GLU 547 HA -0.42 0.27 0.82 -0.75 4.29 4.21 2cprA4 GLU 547 HB2 -0.09 -0.04 0.03 -0.04 2.09 1.96 2cprA4 GLU 547 HB3 -0.15 -0.18 0.05 -0.04 1.99 1.68 2cprA4 GLU 547 HG2 -0.11 0.04 0.04 -0.04 2.34 2.26 2cprA4 GLU 547 HG3 -0.07 0.04 -0.15 -0.04 2.34 2.12 2cprA4 PRO 548 HA -0.17 0.17 0.43 -0.51 4.44 4.36 2cprA4 PRO 548 HB2 -0.08 0.04 -0.06 -0.04 2.28 2.14 2cprA4 PRO 548 HB3 -0.10 0.10 0.07 -0.04 2.02 2.05 2cprA4 PRO 548 HG2 -0.12 -0.01 0.07 -0.04 2.03 1.92 2cprA4 PRO 548 HG3 -0.12 0.09 0.06 -0.04 2.03 2.02 2cprA4 PRO 548 HD2 -0.27 0.05 0.23 -0.04 3.68 3.65 2cprA4 PRO 548 HD3 -0.89 0.25 0.20 -0.04 3.65 3.17 2cprA4 GLN 549 H -0.13 0.14 -0.17 -0.55 8.47 7.77 2cprA4 GLN 549 HA -0.05 0.12 0.40 -0.75 4.36 4.08 2cprA4 GLN 549 HB2 -0.05 0.03 0.07 -0.04 2.15 2.16 2cprA4 GLN 549 HB3 -0.05 -0.01 0.00 -0.04 2.02 1.92 2cprA4 GLN 549 HG2 -0.03 0.02 -0.16 -0.04 2.40 2.20 2cprA4 GLN 549 HG3 -0.02 0.01 0.03 -0.04 2.39 2.36 2cprA4 GLN 549 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.87 2cprA4 GLN 549 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 2cprA4 GLY 550 H -0.07 0.13 -0.34 -0.55 8.43 7.60 2cprA4 GLY 550 HA2 -0.03 0.06 0.33 -0.51 4.01 3.86 2cprA4 GLY 550 HA3 -0.04 0.08 0.24 -0.51 4.01 3.79 2cprA4 ILE 551 H -0.06 0.24 -0.58 -0.55 8.25 7.30 2cprA4 ILE 551 HA -0.03 0.06 0.46 -0.75 4.18 3.92 2cprA4 ILE 551 HB -0.05 0.21 0.08 -0.04 1.89 2.08 2cprA4 ILE 551 HG12 -0.08 -0.05 -0.12 -0.04 1.49 1.21 2cprA4 ILE 551 HG13 -0.04 -0.02 -0.06 -0.04 1.21 1.04 2cprA4 ILE 551 HG23 -0.07 -0.02 0.00 -0.04 0.93 0.79 2cprA4 ILE 551 HD13 -0.05 0.03 0.04 -0.04 0.88 0.85 2cprA4 ILE 552 H -0.03 0.34 -0.30 -0.55 8.25 7.71 2cprA4 ILE 552 HA -0.01 0.06 0.59 -0.75 4.18 4.08 2cprA4 ILE 552 HB -0.01 0.08 0.10 -0.04 1.89 2.02 2cprA4 ILE 552 HG12 -0.01 -0.03 -0.08 -0.04 1.49 1.34 2cprA4 ILE 552 HG13 -0.03 0.16 0.05 -0.04 1.21 1.36 2cprA4 ILE 552 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 2cprA4 ILE 552 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 2cprA4 ALA 553 H -0.01 0.35 -0.10 -0.55 8.40 8.08 2cprA4 ALA 553 HA 0.00 0.03 0.29 -0.75 4.34 3.91 2cprA4 ALA 553 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 2cprA4 CYS 554 H 0.00 0.13 -0.60 -0.55 8.50 7.48 2cprA4 CYS 554 HA 0.02 0.03 0.35 -0.75 4.58 4.23 2cprA4 CYS 554 HB2 0.01 -0.03 0.06 -0.04 2.97 2.98 2cprA4 CYS 554 HB3 0.03 -0.07 -0.02 -0.04 2.97 2.87 2cprA4 CYS 555 H 0.02 0.16 -0.11 -0.55 8.50 8.02 2cprA4 CYS 555 HA 0.06 -0.08 0.39 -0.75 4.58 4.19 2cprA4 CYS 555 HB2 0.03 0.09 0.12 -0.04 2.97 3.16 2cprA4 CYS 555 HB3 0.02 -0.09 0.14 -0.04 2.97 3.00 2cprA4 ASN 556 H 0.06 0.08 0.15 -0.55 8.53 8.29 2cprA4 ASN 556 HA 0.03 -0.08 0.64 -0.75 4.76 4.60 2cprA4 ASN 556 HB2 0.03 0.23 -0.25 -0.04 2.88 2.84 2cprA4 ASN 556 HB3 0.03 -0.06 0.14 -0.04 2.79 2.85 2cprA4 ASN 556 HD21 0.01 0.19 -0.06 -0.04 7.03 7.13 2cprA4 ASN 556 HD22 0.01 -0.10 -0.01 -0.04 7.74 7.60 2cprA4 PRO 557 HA 0.02 0.11 0.30 -0.51 4.44 4.36 2cprA4 PRO 557 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 2cprA4 PRO 557 HB3 0.02 0.02 0.09 -0.04 2.02 2.10 2cprA4 PRO 557 HG2 0.03 0.00 -0.09 -0.04 2.03 1.93 2cprA4 PRO 557 HG3 0.03 0.01 0.04 -0.04 2.03 2.06 2cprA4 PRO 557 HD2 0.03 0.08 0.28 -0.04 3.68 4.04 2cprA4 PRO 557 HD3 0.02 0.08 0.20 -0.04 3.65 3.90 2cprA4 VAL 558 H 0.02 0.08 0.06 -0.55 8.24 7.85 2cprA4 VAL 558 HA 0.02 0.17 0.67 -0.75 4.13 4.24 2cprA4 VAL 558 HB 0.02 -0.09 0.11 -0.04 2.12 2.11 2cprA4 VAL 558 HG13 0.01 0.01 -0.06 -0.04 0.97 0.90 2cprA4 VAL 558 HG23 0.01 0.06 0.04 -0.04 0.95 1.02 2cprA4 PRO 559 HA 0.02 0.16 0.41 -0.51 4.44 4.52 2cprA4 PRO 559 HB2 -0.06 -0.20 0.09 -0.04 2.28 2.07 2cprA4 PRO 559 HB3 -0.05 0.15 0.11 -0.04 2.02 2.19 2cprA4 PRO 559 HG2 0.01 -0.27 0.16 -0.04 2.03 1.88 2cprA4 PRO 559 HG3 -0.02 0.18 0.15 -0.04 2.03 2.30 2cprA4 PRO 559 HD2 0.02 0.09 0.26 -0.04 3.68 4.01 2cprA4 PRO 559 HD3 0.02 0.32 0.22 -0.04 3.65 4.17 2cprA4 PRO 560 HA 0.03 0.14 0.39 -0.51 4.44 4.49 2cprA4 PRO 560 HB2 0.05 0.03 0.08 -0.04 2.28 2.40 2cprA4 PRO 560 HB3 0.04 0.06 0.12 -0.04 2.02 2.21 2cprA4 PRO 560 HG2 0.10 0.02 -0.00 -0.04 2.03 2.10 2cprA4 PRO 560 HG3 0.09 0.07 0.06 -0.04 2.03 2.21 2cprA4 PRO 560 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 2cprA4 PRO 560 HD3 0.05 0.21 0.18 -0.04 3.65 4.05 2cprA4 LEU 561 H 0.01 0.03 -0.71 -0.55 8.37 7.16 2cprA4 LEU 561 HA 0.06 0.22 0.83 -0.75 4.35 4.71 2cprA4 LEU 561 HB2 -0.01 -0.01 0.15 -0.04 1.64 1.73 2cprA4 LEU 561 HB3 0.06 0.03 -0.00 -0.04 1.64 1.69 2cprA4 LEU 561 HG 0.03 -0.04 -0.12 -0.04 1.64 1.47 2cprA4 LEU 561 HD13 -0.16 0.03 -0.01 -0.04 0.93 0.74 2cprA4 LEU 561 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 2cprA4 VAL 562 H 0.06 0.19 0.05 -0.55 8.24 7.99 2cprA4 VAL 562 HA 0.14 0.03 0.23 -0.75 4.13 3.78 2cprA4 VAL 562 HB 0.03 0.05 0.08 -0.04 2.12 2.24 2cprA4 VAL 562 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.86 2cprA4 VAL 562 HG23 0.07 0.01 0.10 -0.04 0.95 1.10 2cprA4 ARG 563 H 0.04 0.19 -0.68 -0.55 8.46 7.46 2cprA4 ARG 563 HA 0.02 0.08 0.43 -0.75 4.34 4.11 2cprA4 ARG 563 HB2 0.02 0.07 -0.03 -0.04 1.90 1.92 2cprA4 ARG 563 HB3 0.03 0.01 -0.08 -0.04 1.80 1.72 2cprA4 ARG 563 HG2 0.02 0.00 -0.08 -0.04 1.67 1.57 2cprA4 ARG 563 HG3 0.02 -0.02 -0.07 -0.04 1.67 1.56 2cprA4 ARG 563 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 2cprA4 ARG 563 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 2cprA4 GLN 564 H 0.06 0.23 -0.27 -0.55 8.47 7.94 2cprA4 GLN 564 HA 0.04 0.07 0.52 -0.75 4.36 4.24 2cprA4 GLN 564 HB2 0.05 0.10 0.19 -0.04 2.15 2.44 2cprA4 GLN 564 HB3 0.07 0.00 0.29 -0.04 2.02 2.34 2cprA4 GLN 564 HG2 0.07 -0.04 -0.24 -0.04 2.40 2.14 2cprA4 GLN 564 HG3 0.04 -0.03 0.05 -0.04 2.39 2.42 2cprA4 GLN 564 HE21 0.06 -0.04 0.01 -0.04 6.97 6.95 2cprA4 GLN 564 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 2cprA4 GLN 565 H 0.13 0.64 -0.03 -0.55 8.47 8.66 2cprA4 GLN 565 HA 0.13 0.12 0.66 -0.75 4.36 4.51 2cprA4 GLN 565 HB2 0.50 0.04 -0.04 -0.04 2.15 2.60 2cprA4 GLN 565 HB3 0.46 -0.07 0.15 -0.04 2.02 2.51 2cprA4 GLN 565 HG2 0.15 -0.01 -0.04 -0.04 2.40 2.46 2cprA4 GLN 565 HG3 0.22 0.00 -0.02 -0.04 2.39 2.55 2cprA4 GLN 565 HE21 0.06 -0.00 0.01 -0.04 6.97 6.99 2cprA4 GLN 565 HE22 0.08 0.02 -0.00 -0.04 7.69 7.75 2cprA4 ILE 566 H 0.05 0.28 -1.08 -0.55 8.25 6.95 2cprA4 ILE 566 HA -0.04 0.07 0.37 -0.75 4.18 3.83 2cprA4 ILE 566 HB 0.01 0.16 0.20 -0.04 1.89 2.22 2cprA4 ILE 566 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.37 2cprA4 ILE 566 HG13 -0.01 -0.13 -0.10 -0.04 1.21 0.93 2cprA4 ILE 566 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.86 2cprA4 ILE 566 HD13 -0.04 0.05 0.06 -0.04 0.88 0.91 2cprA4 ASN 567 H 0.03 0.19 -0.43 -0.55 8.53 7.78 2cprA4 ASN 567 HA 0.06 0.07 0.40 -0.75 4.76 4.54 2cprA4 ASN 567 HB2 0.03 -0.02 0.05 -0.04 2.88 2.89 2cprA4 ASN 567 HB3 0.02 0.02 0.02 -0.04 2.79 2.81 2cprA4 ASN 567 HD21 0.03 -0.02 0.03 -0.04 7.03 7.03 2cprA4 ASN 567 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 2cprA4 GLU 568 H 0.01 0.15 -0.15 -0.55 8.60 8.07 2cprA4 GLU 568 HA -0.06 0.05 0.40 -0.75 4.29 3.92 2cprA4 GLU 568 HB2 0.14 -0.03 0.13 -0.04 2.09 2.30 2cprA4 GLU 568 HB3 -0.06 0.06 0.09 -0.04 1.99 2.04 2cprA4 GLU 568 HG2 0.39 0.01 0.01 -0.04 2.34 2.71 2cprA4 GLU 568 HG3 -0.01 0.00 -0.09 -0.04 2.34 2.21 2cprA4 MET 569 H -0.34 0.52 -0.10 -0.55 8.47 8.00 2cprA4 MET 569 HA -0.72 -0.00 0.32 -0.75 4.52 3.37 2cprA4 MET 569 HB2 -0.24 0.11 0.08 -0.04 2.15 2.06 2cprA4 MET 569 HB3 -0.39 -0.02 -0.00 -0.04 2.03 1.58 2cprA4 MET 569 HG2 -1.71 -0.06 -0.02 -0.04 2.63 0.79 2cprA4 MET 569 HG3 -0.43 0.25 -0.06 -0.04 2.56 2.27 2cprA4 MET 569 HE3 -0.25 -0.00 -0.03 -0.04 2.10 1.77 2cprA4 HIS 570 H -0.05 0.51 -0.27 -0.55 8.41 8.06 2cprA4 HIS 570 HA -0.10 0.06 0.29 -0.75 4.63 4.12 2cprA4 HIS 570 HB2 -0.07 -0.08 0.09 -0.04 3.26 3.16 2cprA4 HIS 570 HB3 -0.07 0.15 0.19 -0.04 3.20 3.42 2cprA4 HIS 570 HD2 -0.05 -0.01 -0.13 -0.04 6.97 6.74 2cprA4 HIS 570 HE1 -0.02 -0.05 0.02 -0.04 7.75 7.65 2cprA4 LEU 571 H -0.17 0.48 -0.18 -0.55 8.37 7.96 2cprA4 LEU 571 HA -0.35 -0.00 0.36 -0.75 4.35 3.61 2cprA4 LEU 571 HB2 -0.13 0.18 0.19 -0.04 1.64 1.84 2cprA4 LEU 571 HB3 -0.12 -0.07 0.02 -0.04 1.64 1.43 2cprA4 LEU 571 HG -0.17 0.25 0.12 -0.04 1.64 1.80 2cprA4 LEU 571 HD13 -0.05 -0.04 -0.03 -0.04 0.93 0.77 2cprA4 LEU 571 HD23 -0.18 -0.02 0.02 -0.04 0.89 0.67 2cprA4 LEU 572 H -0.17 0.49 -0.24 -0.55 8.37 7.91 2cprA4 LEU 572 HA -0.06 -0.02 0.38 -0.75 4.35 3.89 2cprA4 LEU 572 HB2 -0.17 0.18 0.13 -0.04 1.64 1.73 2cprA4 LEU 572 HB3 -0.07 -0.08 0.00 -0.04 1.64 1.45 2cprA4 LEU 572 HG -0.26 0.32 0.03 -0.04 1.64 1.69 2cprA4 LEU 572 HD13 -0.36 -0.04 -0.14 -0.04 0.93 0.35 2cprA4 LEU 572 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 2cprA4 ILE 573 H -0.07 0.53 -0.12 -0.55 8.25 8.04 2cprA4 ILE 573 HA -0.01 -0.03 0.33 -0.75 4.18 3.71 2cprA4 ILE 573 HB 0.07 0.22 0.02 -0.04 1.89 2.15 2cprA4 ILE 573 HG12 -0.05 0.22 -0.01 -0.04 1.49 1.61 2cprA4 ILE 573 HG13 -0.02 -0.02 -0.09 -0.04 1.21 1.05 2cprA4 ILE 573 HG23 0.02 0.01 -0.44 -0.04 0.93 0.48 2cprA4 ILE 573 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.66 2cprA4 GLN 574 H -0.02 0.54 -0.26 -0.55 8.47 8.18 2cprA4 GLN 574 HA 0.02 0.02 0.39 -0.75 4.36 4.03 2cprA4 GLN 574 HB2 -0.11 0.15 0.15 -0.04 2.15 2.30 2cprA4 GLN 574 HB3 -0.03 -0.08 0.04 -0.04 2.02 1.90 2cprA4 GLN 574 HG2 0.08 0.16 0.03 -0.04 2.40 2.63 2cprA4 GLN 574 HG3 -0.28 -0.10 -0.02 -0.04 2.39 1.96 2cprA4 GLN 574 HE21 0.10 -0.07 0.03 -0.04 6.97 6.99 2cprA4 GLN 574 HE22 0.07 -0.07 0.02 -0.04 7.69 7.67 2cprA4 GLN 575 H -0.04 0.51 -0.18 -0.55 8.47 8.21 2cprA4 GLN 575 HA -0.02 -0.01 0.44 -0.75 4.36 4.02 2cprA4 GLN 575 HB2 -0.02 0.19 0.21 -0.04 2.15 2.48 2cprA4 GLN 575 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.91 2cprA4 GLN 575 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 2cprA4 GLN 575 HG3 -0.05 0.21 0.01 -0.04 2.39 2.52 2cprA4 GLN 575 HE21 -0.03 0.02 -0.09 -0.04 6.97 6.83 2cprA4 GLN 575 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.57 2cprA4 ALA 576 H -0.00 0.53 -0.14 -0.55 8.40 8.23 2cprA4 ALA 576 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 2cprA4 ALA 576 HB3 0.02 0.06 0.08 -0.04 1.41 1.52 2cprA4 ARG 577 H 0.01 0.38 -0.28 -0.55 8.46 8.02 2cprA4 ARG 577 HA 0.01 0.04 0.53 -0.75 4.34 4.17 2cprA4 ARG 577 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 2cprA4 ARG 577 HB3 0.01 -0.07 0.01 -0.04 1.80 1.70 2cprA4 ARG 577 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.58 2cprA4 ARG 577 HG3 0.01 0.14 -0.02 -0.04 1.67 1.76 2cprA4 ARG 577 HD2 0.01 0.29 -0.00 -0.04 3.22 3.48 2cprA4 ARG 577 HD3 0.02 -0.07 -0.12 -0.04 3.22 3.01 2cprA4 GLU 578 H 0.00 0.45 -0.17 -0.55 8.60 8.34 2cprA4 GLU 578 HA 0.00 -0.08 0.34 -0.75 4.29 3.80 2cprA4 GLU 578 HB2 -0.00 0.25 0.24 -0.04 2.09 2.53 2cprA4 GLU 578 HB3 -0.00 -0.10 -0.02 -0.04 1.99 1.83 2cprA4 GLU 578 HG2 -0.01 0.24 -0.01 -0.04 2.34 2.51 2cprA4 GLU 578 HG3 -0.01 -0.11 0.01 -0.04 2.34 2.19 2cprA4 MET 579 H 0.00 0.21 -0.34 -0.55 8.47 7.80 2cprA4 MET 579 HA 0.00 -0.00 0.52 -0.75 4.52 4.29 2cprA4 MET 579 HB2 0.00 -0.04 0.06 -0.04 2.15 2.13 2cprA4 MET 579 HB3 0.00 -0.08 0.08 -0.04 2.03 1.99 2cprA4 MET 579 HG2 0.01 -0.13 0.05 -0.04 2.63 2.51 2cprA4 MET 579 HG3 0.01 0.26 0.06 -0.04 2.56 2.85 2cprA4 MET 579 HE3 0.00 -0.08 -0.02 -0.04 2.10 1.95 2cprA4 PRO 580 HA 0.00 0.13 0.42 -0.51 4.44 4.49 2cprA4 PRO 580 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 2cprA4 PRO 580 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 2cprA4 PRO 580 HG2 0.00 -0.03 -0.04 -0.04 2.03 1.92 2cprA4 PRO 580 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2cprA4 PRO 580 HD2 0.00 0.02 0.20 -0.04 3.68 3.87 2cprA4 PRO 580 HD3 0.00 0.20 0.24 -0.04 3.65 4.05 2cprA4 LEU 581 H 0.00 0.15 0.16 -0.55 8.37 8.14 2cprA4 LEU 581 HA 0.00 0.10 0.88 -0.75 4.35 4.59 2cprA4 LEU 581 HB2 0.00 0.02 0.18 -0.04 1.64 1.81 2cprA4 LEU 581 HB3 0.00 -0.06 -0.01 -0.04 1.64 1.53 2cprA4 LEU 581 HG 0.01 0.14 -0.07 -0.04 1.64 1.67 2cprA4 LEU 581 HD13 0.00 0.01 0.03 -0.04 0.93 0.94 2cprA4 LEU 581 HD23 0.01 -0.01 0.07 -0.04 0.89 0.91 2cprA4 LEU 582 H 0.00 0.17 0.12 -0.55 8.37 8.11 2cprA4 LEU 582 HA -0.00 0.20 0.90 -0.75 4.35 4.69 2cprA4 LEU 582 HB2 -0.00 -0.02 0.19 -0.04 1.64 1.77 2cprA4 LEU 582 HB3 -0.00 0.01 0.03 -0.04 1.64 1.63 2cprA4 LEU 582 HG -0.00 0.00 -0.29 -0.04 1.64 1.31 2cprA4 LEU 582 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2cprA4 LEU 582 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 2cprA4 LYS 583 H -0.00 0.42 0.13 -0.55 8.42 8.41 2cprA4 LYS 583 HA -0.01 0.11 0.42 -0.75 4.32 4.09 2cprA4 LYS 583 HB2 -0.01 -0.09 0.17 -0.04 1.87 1.90 2cprA4 LYS 583 HB3 -0.00 0.19 -0.06 -0.04 1.79 1.88 2cprA4 LYS 583 HG2 -0.00 -0.00 -0.34 -0.04 1.46 1.08 2cprA4 LYS 583 HG3 -0.00 -0.17 -0.23 -0.04 1.46 1.01 2cprA4 LYS 583 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.57 2cprA4 LYS 583 HD3 0.00 0.06 -0.05 -0.04 1.68 1.65 2cprA4 LYS 583 HE2 -0.00 0.08 0.00 -0.04 2.99 3.03 2cprA4 LYS 583 HE3 -0.00 -0.15 -0.00 -0.04 2.99 2.79 2cprA4 SER 584 H -0.01 0.15 0.13 -0.55 8.46 8.19 2cprA4 SER 584 HA -0.01 0.08 0.33 -0.75 4.49 4.14 2cprA4 SER 584 HB2 -0.01 0.04 0.14 -0.04 3.95 4.08 2cprA4 SER 584 HB3 -0.01 -0.07 0.10 -0.04 3.93 3.91 2cprA4 GLU 585 H -0.00 -0.04 -0.39 -0.55 8.60 7.62 2cprA4 GLU 585 HA -0.00 0.01 0.23 -0.75 4.29 3.77 2cprA4 GLU 585 HB2 -0.00 0.27 -0.09 -0.04 2.09 2.22 2cprA4 GLU 585 HB3 -0.00 -0.05 0.25 -0.04 1.99 2.14 2cprA4 GLU 585 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.30 2cprA4 GLU 585 HG3 -0.00 -0.13 -0.10 -0.04 2.34 2.08 2cprA4 VAL 586 H -0.00 0.00 -0.10 -0.55 8.24 7.58 2cprA4 VAL 586 HA -0.00 0.20 0.75 -0.75 4.13 4.32 2cprA4 VAL 586 HB -0.01 0.05 -0.07 -0.04 2.12 2.05 2cprA4 VAL 586 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.85 2cprA4 VAL 586 HG23 -0.01 -0.05 0.01 -0.04 0.95 0.86 2cprA4 ALA 587 H -0.00 0.16 0.13 -0.55 8.40 8.13 2cprA4 ALA 587 HA -0.00 0.11 0.31 -0.75 4.34 4.01 2cprA4 ALA 587 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 2cprA4 ALA 588 H -0.00 0.03 -0.18 -0.55 8.40 7.70 2cprA4 ALA 588 HA -0.00 0.01 0.19 -0.75 4.34 3.79 2cprA4 ALA 588 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.34 2cprA4 GLY 589 H -0.00 -0.08 -0.52 -0.55 8.43 7.28 2cprA4 GLY 589 HA2 -0.00 0.08 0.32 -0.51 4.01 3.90 2cprA4 GLY 589 HA3 -0.00 -0.03 0.24 -0.51 4.01 3.71 2cprA4 VAL 590 H -0.00 0.17 0.33 -0.55 8.24 8.19 2cprA4 VAL 590 HA -0.00 0.03 0.38 -0.75 4.13 3.79 2cprA4 VAL 590 HB -0.00 -0.02 -0.01 -0.04 2.12 2.05 2cprA4 VAL 590 HG13 -0.00 0.01 0.12 -0.04 0.97 1.05 2cprA4 VAL 590 HG23 -0.00 -0.00 0.10 -0.04 0.95 1.00 2cprA4 LYS 591 H -0.00 0.16 -0.28 -0.55 8.42 7.75 2cprA4 LYS 591 HA -0.00 0.10 0.37 -0.75 4.32 4.03 2cprA4 LYS 591 HB2 -0.00 -0.17 0.12 -0.04 1.87 1.78 2cprA4 LYS 591 HB3 -0.00 0.27 -0.13 -0.04 1.79 1.88 2cprA4 LYS 591 HG2 -0.00 0.05 -0.48 -0.04 1.46 0.99 2cprA4 LYS 591 HG3 -0.00 -0.02 -0.19 -0.04 1.46 1.21 2cprA4 LYS 591 HD2 -0.00 0.07 -0.24 -0.04 1.69 1.47 2cprA4 LYS 591 HD3 -0.00 -0.11 -0.24 -0.04 1.68 1.29 2cprA4 LYS 591 HE2 -0.00 0.03 -0.13 -0.04 2.99 2.85 2cprA4 LYS 591 HE3 -0.00 0.00 -0.09 -0.04 2.99 2.86 2cprA4 LYS 592 H -0.00 0.06 0.12 -0.55 8.42 8.05 2cprA4 LYS 592 HA -0.00 0.24 0.83 -0.75 4.32 4.63 2cprA4 LYS 592 HB2 -0.00 -0.05 0.17 -0.04 1.87 1.95 2cprA4 LYS 592 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 2cprA4 LYS 592 HG2 -0.00 0.07 -0.02 -0.04 1.46 1.46 2cprA4 LYS 592 HG3 -0.00 -0.00 -0.07 -0.04 1.46 1.35 2cprA4 LYS 592 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2cprA4 LYS 592 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2cprA4 LYS 592 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2cprA4 LYS 592 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2cprA4 SER 593 H -0.00 0.03 0.12 -0.55 8.46 8.06 2cprA4 SER 593 HA -0.00 0.01 0.29 -0.75 4.49 4.03 2cprA4 SER 593 HB2 -0.00 0.09 -0.43 -0.04 3.95 3.58 2cprA4 SER 593 HB3 -0.00 0.03 0.21 -0.04 3.93 4.13 2cprA4 SER 594 H -0.00 0.00 -0.30 -0.55 8.46 7.61 2cprA4 SER 594 HA -0.00 0.22 0.93 -0.75 4.49 4.88 2cprA4 SER 594 HB2 -0.00 -0.11 0.05 -0.04 3.95 3.85 2cprA4 SER 594 HB3 -0.00 0.03 0.00 -0.04 3.93 3.92 2cprA4 GLY 595 H -0.00 0.19 0.01 -0.55 8.43 8.09 2cprA4 GLY 595 HA2 -0.00 0.11 0.64 -0.51 4.01 4.25 2cprA4 GLY 595 HA3 -0.00 0.02 0.28 -0.51 4.01 3.80 2cprA4 PRO 596 HA -0.00 0.04 0.42 -0.51 4.44 4.40 2cprA4 PRO 596 HB2 -0.00 0.16 -0.00 -0.04 2.28 2.40 2cprA4 PRO 596 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 2cprA4 PRO 596 HG2 -0.00 0.03 0.00 -0.04 2.03 2.02 2cprA4 PRO 596 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2cprA4 PRO 596 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 2cprA4 PRO 596 HD3 -0.00 0.14 0.19 -0.04 3.65 3.94 2cprA4 SER 597 H -0.00 0.07 0.15 -0.55 8.46 8.13 2cprA4 SER 597 HA -0.00 0.11 0.61 -0.75 4.49 4.46 2cprA4 SER 597 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 2cprA4 SER 597 HB3 -0.00 -0.05 0.13 -0.04 3.93 3.97 2cprA4 SER 598 H -0.00 0.06 0.13 -0.55 8.46 8.11 2cprA4 SER 598 HA -0.00 0.05 0.31 -0.75 4.49 4.10 2cprA4 SER 598 HB2 -0.00 -0.06 0.08 -0.04 3.95 3.93 2cprA4 SER 598 HB3 -0.00 0.04 0.13 -0.04 3.93 4.05 2cprA4 GLY 599 H -0.00 0.07 0.07 -0.55 8.43 8.02 2cprA4 GLY 599 HA2 -0.00 0.16 0.41 -0.51 4.01 4.07 2cprA4 GLY 599 HA3 -0.00 0.10 0.16 -0.51 4.01 3.76