============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 10 1.040 10.549 17.173 5.055 -99.200 -91.000 TRP6 10 1.020 11.251 19.462 5.262 -99.200 -91.000 TYR 15 0.840 0.318 19.367 22.128 -99.200 -91.000 PHE 17 1.000 10.940 23.093 24.227 -99.200 -91.000 TRP 42 1.040 16.232 16.134 25.191 -99.200 -91.000 TRP6 42 1.020 15.302 18.344 25.340 -99.200 -91.000 TRP 43 1.040 13.435 12.068 17.663 -99.200 -91.000 TRP6 43 1.020 12.100 11.387 15.788 -99.200 -91.000 TYR 54 0.840 20.821 17.923 19.937 -99.200 -91.000 TYR 57 0.840 9.675 10.558 22.144 -99.200 -91.000 TYR 63 0.840 3.096 17.357 6.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2mA18 GLY 473 HA2 0.00 -0.08 0.18 -0.51 4.01 3.60 2k2mA18 GLY 473 HA3 0.00 -0.05 0.19 -0.51 4.01 3.64 2k2mA18 PRO 474 HA 0.00 0.02 0.45 -0.51 4.44 4.40 2k2mA18 PRO 474 HB2 0.01 -0.04 -0.08 -0.04 2.28 2.12 2k2mA18 PRO 474 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2k2mA18 PRO 474 HG2 0.00 0.03 0.00 -0.04 2.03 2.03 2k2mA18 PRO 474 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 2k2mA18 PRO 474 HD2 0.00 0.19 0.16 -0.04 3.68 3.99 2k2mA18 PRO 474 HD3 0.00 0.06 0.13 -0.04 3.65 3.80 2k2mA18 LEU 475 H 0.01 0.09 0.20 -0.55 8.37 8.12 2k2mA18 LEU 475 HA 0.00 0.18 0.63 -0.75 4.35 4.40 2k2mA18 LEU 475 HB2 0.01 -0.03 0.14 -0.04 1.64 1.71 2k2mA18 LEU 475 HB3 0.00 -0.01 0.05 -0.04 1.64 1.65 2k2mA18 LEU 475 HG 0.00 0.03 0.02 -0.04 1.64 1.66 2k2mA18 LEU 475 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 2k2mA18 LEU 475 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2k2mA18 GLY 476 H 0.01 0.10 0.04 -0.55 8.43 8.03 2k2mA18 GLY 476 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 2k2mA18 GLY 476 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 2k2mA18 SER 477 H 0.01 0.17 0.08 -0.55 8.46 8.17 2k2mA18 SER 477 HA 0.01 0.07 0.59 -0.75 4.49 4.40 2k2mA18 SER 477 HB2 0.00 0.00 0.18 -0.04 3.95 4.10 2k2mA18 SER 477 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 2k2mA18 GLY 478 H 0.01 0.27 0.18 -0.55 8.43 8.35 2k2mA18 GLY 478 HA2 0.01 0.04 0.45 -0.51 4.01 4.01 2k2mA18 GLY 478 HA3 0.02 0.04 0.28 -0.51 4.01 3.84 2k2mA18 ALA 479 H 0.03 0.26 0.11 -0.55 8.40 8.26 2k2mA18 ALA 479 HA 0.06 0.04 0.58 -0.75 4.34 4.27 2k2mA18 ALA 479 HB3 0.05 0.04 0.01 -0.04 1.41 1.46 2k2mA18 LEU 480 H 0.13 0.10 0.11 -0.55 8.37 8.16 2k2mA18 LEU 480 HA 0.04 0.10 0.59 -0.75 4.35 4.33 2k2mA18 LEU 480 HB2 0.43 0.01 0.02 -0.04 1.64 2.06 2k2mA18 LEU 480 HB3 0.14 0.03 0.05 -0.04 1.64 1.82 2k2mA18 LEU 480 HG 0.15 -0.04 0.03 -0.04 1.64 1.73 2k2mA18 LEU 480 HD13 0.31 0.01 -0.01 -0.04 0.93 1.20 2k2mA18 LEU 480 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2k2mA18 LYS 481 H -0.10 0.21 0.18 -0.55 8.42 8.16 2k2mA18 LYS 481 HA 0.18 0.14 0.85 -0.75 4.32 4.74 2k2mA18 LYS 481 HB2 -0.04 0.02 0.10 -0.04 1.87 1.90 2k2mA18 LYS 481 HB3 0.07 0.01 0.02 -0.04 1.79 1.85 2k2mA18 LYS 481 HG2 0.05 0.12 -0.26 -0.04 1.46 1.33 2k2mA18 LYS 481 HG3 -0.00 -0.01 -0.14 -0.04 1.46 1.27 2k2mA18 LYS 481 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 2k2mA18 LYS 481 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.61 2k2mA18 LYS 481 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2k2mA18 LYS 481 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2k2mA18 TRP 482 H 0.37 0.25 0.21 -0.55 7.97 8.26 2k2mA18 TRP 482 HA 0.10 0.14 1.01 -0.75 4.62 5.12 2k2mA18 TRP 482 HB2 0.20 0.01 -0.00 -0.04 3.23 3.40 2k2mA18 TRP 482 HB3 0.10 0.04 -0.05 -0.04 3.23 3.28 2k2mA18 TRP 482 HD1 0.08 -0.00 -0.40 -0.04 7.22 6.85 2k2mA18 TRP 482 HE1 0.05 -0.04 -0.13 -0.04 10.20 10.04 2k2mA18 TRP 482 HE3 0.03 0.02 -0.54 -0.04 7.59 7.06 2k2mA18 TRP 482 HZ2 0.03 -0.02 -0.05 -0.04 7.44 7.36 2k2mA18 TRP 482 HZ3 0.01 0.14 -0.19 -0.04 7.13 7.05 2k2mA18 TRP 482 HH2 0.02 0.01 -0.06 -0.04 7.19 7.12 2k2mA18 VAL 483 H 0.30 0.70 0.28 -0.55 8.24 8.97 2k2mA18 VAL 483 HA 0.20 0.15 0.94 -0.75 4.13 4.66 2k2mA18 VAL 483 HB 0.09 0.05 -0.03 -0.04 2.12 2.20 2k2mA18 VAL 483 HG13 0.28 -0.02 -0.22 -0.04 0.97 0.97 2k2mA18 VAL 483 HG23 0.21 -0.04 -0.06 -0.04 0.95 1.02 2k2mA18 LEU 484 H 0.11 0.24 -0.04 -0.55 8.37 8.13 2k2mA18 LEU 484 HA -0.08 0.00 0.72 -0.75 4.35 4.23 2k2mA18 LEU 484 HB2 -0.24 -0.08 0.07 -0.04 1.64 1.34 2k2mA18 LEU 484 HB3 -0.01 0.10 0.01 -0.04 1.64 1.71 2k2mA18 LEU 484 HG -0.11 0.22 0.03 -0.04 1.64 1.74 2k2mA18 LEU 484 HD13 -0.41 -0.04 -0.05 -0.04 0.93 0.39 2k2mA18 LEU 484 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 2k2mA18 CYS 485 H -0.04 0.17 0.15 -0.55 8.50 8.24 2k2mA18 CYS 485 HA -0.04 0.04 0.63 -0.75 4.58 4.46 2k2mA18 CYS 485 HB2 -0.00 0.04 0.10 -0.04 2.97 3.07 2k2mA18 CYS 485 HB3 -0.03 -0.02 -0.06 -0.04 2.97 2.82 2k2mA18 ASN 486 H -0.08 0.63 0.32 -0.55 8.53 8.85 2k2mA18 ASN 486 HA -0.27 0.15 0.83 -0.75 4.76 4.72 2k2mA18 ASN 486 HB2 -0.13 0.07 -0.12 -0.04 2.88 2.65 2k2mA18 ASN 486 HB3 -0.21 0.02 0.03 -0.04 2.79 2.58 2k2mA18 ASN 486 HD21 -1.21 -0.03 0.15 -0.04 7.03 5.89 2k2mA18 ASN 486 HD22 -0.36 -0.05 0.06 -0.04 7.74 7.35 2k2mA18 TYR 487 H -0.03 0.21 0.12 -0.55 8.29 8.04 2k2mA18 TYR 487 HA -0.01 0.05 0.73 -0.75 4.56 4.57 2k2mA18 TYR 487 HB2 -0.05 -0.03 0.03 -0.04 3.06 2.98 2k2mA18 TYR 487 HB3 -0.01 0.03 0.03 -0.04 2.98 2.99 2k2mA18 TYR 487 HD2 -0.05 -0.03 0.01 -0.04 7.15 7.04 2k2mA18 TYR 487 HE2 -0.05 0.00 -0.00 -0.04 6.85 6.76 2k2mA18 ASP 488 H 0.11 0.11 0.13 -0.55 8.40 8.21 2k2mA18 ASP 488 HA 0.10 0.06 0.44 -0.75 4.63 4.48 2k2mA18 ASP 488 HB2 0.06 0.08 0.17 -0.04 2.71 2.98 2k2mA18 ASP 488 HB3 0.05 -0.11 0.19 -0.04 2.70 2.79 2k2mA18 PHE 489 H 0.17 0.57 0.32 -0.55 8.34 8.85 2k2mA18 PHE 489 HA 0.03 0.09 0.65 -0.75 4.62 4.64 2k2mA18 PHE 489 HB2 0.02 0.16 -0.17 -0.04 3.15 3.12 2k2mA18 PHE 489 HB3 0.04 -0.04 0.03 -0.04 3.06 3.05 2k2mA18 PHE 489 HD2 0.05 0.03 -0.02 -0.04 7.28 7.31 2k2mA18 PHE 489 HE2 0.17 0.03 -0.02 -0.04 7.38 7.52 2k2mA18 PHE 489 HZ 0.36 -0.01 -0.04 -0.04 7.32 7.58 2k2mA18 GLN 490 H -0.45 0.27 0.10 -0.55 8.47 7.85 2k2mA18 GLN 490 HA -0.20 -0.00 0.91 -0.75 4.36 4.32 2k2mA18 GLN 490 HB2 -0.09 0.01 -0.08 -0.04 2.15 1.96 2k2mA18 GLN 490 HB3 -0.15 0.05 0.10 -0.04 2.02 1.98 2k2mA18 GLN 490 HG2 -0.11 0.08 -0.37 -0.04 2.40 1.96 2k2mA18 GLN 490 HG3 -0.07 -0.06 -0.04 -0.04 2.39 2.18 2k2mA18 GLN 490 HE21 -0.05 0.06 -0.12 -0.04 6.97 6.81 2k2mA18 GLN 490 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.57 2k2mA18 ALA 491 H -0.23 0.07 -0.08 -0.55 8.40 7.62 2k2mA18 ALA 491 HA -0.22 0.19 0.59 -0.75 4.34 4.15 2k2mA18 ALA 491 HB3 0.14 -0.01 -0.15 -0.04 1.41 1.35 2k2mA18 ARG 492 H -0.00 0.02 -0.06 -0.55 8.46 7.87 2k2mA18 ARG 492 HA 0.01 0.05 0.23 -0.75 4.34 3.88 2k2mA18 ARG 492 HB2 -0.03 0.12 -0.03 -0.04 1.90 1.92 2k2mA18 ARG 492 HB3 -0.01 0.05 0.16 -0.04 1.80 1.96 2k2mA18 ARG 492 HG2 0.00 -0.04 0.08 -0.04 1.67 1.68 2k2mA18 ARG 492 HG3 -0.03 -0.08 -0.09 -0.04 1.67 1.42 2k2mA18 ARG 492 HD2 -0.00 0.04 0.02 -0.04 3.22 3.25 2k2mA18 ARG 492 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.18 2k2mA18 ASN 493 H 0.02 -0.11 -0.40 -0.55 8.53 7.49 2k2mA18 ASN 493 HA -0.00 0.24 0.70 -0.75 4.76 4.94 2k2mA18 ASN 493 HB2 0.00 0.18 -0.09 -0.04 2.88 2.93 2k2mA18 ASN 493 HB3 0.02 -0.14 0.04 -0.04 2.79 2.66 2k2mA18 ASN 493 HD21 -0.03 -0.03 0.00 -0.04 7.03 6.93 2k2mA18 ASN 493 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.63 2k2mA18 SER 494 H 0.00 0.10 0.03 -0.55 8.46 8.05 2k2mA18 SER 494 HA 0.00 0.09 0.56 -0.75 4.49 4.39 2k2mA18 SER 494 HB2 -0.02 0.17 -0.10 -0.04 3.95 3.96 2k2mA18 SER 494 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.86 2k2mA18 SER 495 H 0.02 0.21 0.12 -0.55 8.46 8.26 2k2mA18 SER 495 HA 0.06 0.07 0.35 -0.75 4.49 4.21 2k2mA18 SER 495 HB2 0.05 0.14 0.15 -0.04 3.95 4.25 2k2mA18 SER 495 HB3 0.17 -0.01 0.21 -0.04 3.93 4.26 2k2mA18 GLU 496 H 0.06 -0.05 -0.39 -0.55 8.60 7.68 2k2mA18 GLU 496 HA 0.21 0.16 0.86 -0.75 4.29 4.77 2k2mA18 GLU 496 HB2 0.10 -0.29 -0.03 -0.04 2.09 1.83 2k2mA18 GLU 496 HB3 0.28 0.08 0.09 -0.04 1.99 2.41 2k2mA18 GLU 496 HG2 0.05 0.11 -0.02 -0.04 2.34 2.44 2k2mA18 GLU 496 HG3 -0.03 0.18 -0.17 -0.04 2.34 2.28 2k2mA18 LEU 497 H 0.27 0.50 0.18 -0.55 8.37 8.78 2k2mA18 LEU 497 HA 0.09 0.04 0.80 -0.75 4.35 4.52 2k2mA18 LEU 497 HB2 0.07 0.04 -0.35 -0.04 1.64 1.36 2k2mA18 LEU 497 HB3 0.12 0.06 -0.15 -0.04 1.64 1.63 2k2mA18 LEU 497 HG 0.07 0.00 0.04 -0.04 1.64 1.72 2k2mA18 LEU 497 HD13 0.04 0.00 -0.05 -0.04 0.93 0.87 2k2mA18 LEU 497 HD23 0.06 -0.00 -0.16 -0.04 0.89 0.75 2k2mA18 SER 498 H 0.07 0.11 0.17 -0.55 8.46 8.26 2k2mA18 SER 498 HA 0.12 0.10 0.68 -0.75 4.49 4.63 2k2mA18 SER 498 HB2 0.02 0.19 0.20 -0.04 3.95 4.33 2k2mA18 SER 498 HB3 -0.02 -0.18 0.23 -0.04 3.93 3.92 2k2mA18 VAL 499 H 0.18 0.65 0.41 -0.55 8.24 8.93 2k2mA18 VAL 499 HA 0.09 0.09 0.66 -0.75 4.13 4.22 2k2mA18 VAL 499 HB 0.08 0.04 0.06 -0.04 2.12 2.26 2k2mA18 VAL 499 HG13 0.12 0.02 -0.28 -0.04 0.97 0.79 2k2mA18 VAL 499 HG23 0.17 0.00 -0.09 -0.04 0.95 0.98 2k2mA18 LYS 500 H 0.05 0.26 0.18 -0.55 8.42 8.35 2k2mA18 LYS 500 HA 0.04 0.10 0.82 -0.75 4.32 4.53 2k2mA18 LYS 500 HB2 0.02 0.00 -0.02 -0.04 1.87 1.83 2k2mA18 LYS 500 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 2k2mA18 LYS 500 HG2 0.04 -0.04 -0.34 -0.04 1.46 1.07 2k2mA18 LYS 500 HG3 0.02 0.05 -0.09 -0.04 1.46 1.40 2k2mA18 LYS 500 HD2 0.02 0.03 -0.07 -0.04 1.69 1.64 2k2mA18 LYS 500 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 2k2mA18 LYS 500 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 2k2mA18 LYS 500 HE3 0.04 0.07 0.11 -0.04 2.99 3.16 2k2mA18 GLN 501 H 0.01 0.15 0.04 -0.55 8.47 8.11 2k2mA18 GLN 501 HA -0.05 0.08 -0.07 -0.75 4.36 3.56 2k2mA18 GLN 501 HB2 -0.04 -0.12 -0.08 -0.04 2.15 1.87 2k2mA18 GLN 501 HB3 -0.04 -0.01 -0.02 -0.04 2.02 1.91 2k2mA18 GLN 501 HG2 -0.16 0.04 -0.33 -0.04 2.40 1.91 2k2mA18 GLN 501 HG3 -0.16 0.10 -0.14 -0.04 2.39 2.14 2k2mA18 GLN 501 HE21 -0.12 0.20 0.09 -0.04 6.97 7.10 2k2mA18 GLN 501 HE22 -0.08 -0.05 -0.01 -0.04 7.69 7.50 2k2mA18 ARG 502 H -0.02 -0.05 -0.45 -0.55 8.46 7.40 2k2mA18 ARG 502 HA -0.06 0.26 0.67 -0.75 4.34 4.46 2k2mA18 ARG 502 HB2 -0.02 -0.04 -0.01 -0.04 1.90 1.79 2k2mA18 ARG 502 HB3 -0.04 0.04 0.11 -0.04 1.80 1.87 2k2mA18 ARG 502 HG2 -0.04 0.15 -0.31 -0.04 1.67 1.43 2k2mA18 ARG 502 HG3 -0.03 -0.11 -0.14 -0.04 1.67 1.35 2k2mA18 ARG 502 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.10 2k2mA18 ARG 502 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2k2mA18 ASP 503 H -0.02 0.39 -0.27 -0.55 8.40 7.95 2k2mA18 ASP 503 HA 0.00 0.10 0.77 -0.75 4.63 4.75 2k2mA18 ASP 503 HB2 0.02 -0.09 0.04 -0.04 2.71 2.64 2k2mA18 ASP 503 HB3 0.03 0.03 0.21 -0.04 2.70 2.93 2k2mA18 VAL 504 H -0.01 0.17 0.13 -0.55 8.24 7.98 2k2mA18 VAL 504 HA -0.01 0.10 0.62 -0.75 4.13 4.08 2k2mA18 VAL 504 HB -0.04 -0.02 0.11 -0.04 2.12 2.13 2k2mA18 VAL 504 HG13 -0.20 0.01 -0.12 -0.04 0.97 0.62 2k2mA18 VAL 504 HG23 -0.22 0.02 -0.01 -0.04 0.95 0.70 2k2mA18 LEU 505 H 0.20 0.37 0.18 -0.55 8.37 8.58 2k2mA18 LEU 505 HA 0.19 0.24 0.79 -0.75 4.35 4.81 2k2mA18 LEU 505 HB2 0.11 0.15 0.06 -0.04 1.64 1.92 2k2mA18 LEU 505 HB3 0.08 -0.06 -0.14 -0.04 1.64 1.48 2k2mA18 LEU 505 HG 0.09 0.06 -0.45 -0.04 1.64 1.30 2k2mA18 LEU 505 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 2k2mA18 LEU 505 HD23 0.08 0.00 -0.19 -0.04 0.89 0.74 2k2mA18 GLU 506 H -0.15 0.38 0.24 -0.55 8.60 8.53 2k2mA18 GLU 506 HA -0.63 0.16 0.97 -0.75 4.29 4.04 2k2mA18 GLU 506 HB2 -1.90 -0.00 0.06 -0.04 2.09 0.21 2k2mA18 GLU 506 HB3 -0.57 -0.06 0.21 -0.04 1.99 1.53 2k2mA18 GLU 506 HG2 -0.58 0.18 -0.00 -0.04 2.34 1.90 2k2mA18 GLU 506 HG3 -1.62 0.03 0.08 -0.04 2.34 0.79 2k2mA18 VAL 507 H -0.14 0.27 0.21 -0.55 8.24 8.03 2k2mA18 VAL 507 HA -0.00 0.11 0.68 -0.75 4.13 4.16 2k2mA18 VAL 507 HB 0.22 0.00 -0.02 -0.04 2.12 2.29 2k2mA18 VAL 507 HG13 -0.02 0.04 -0.11 -0.04 0.97 0.84 2k2mA18 VAL 507 HG23 -0.29 0.00 -0.16 -0.04 0.95 0.47 2k2mA18 LEU 508 H -0.09 0.60 0.42 -0.55 8.37 8.76 2k2mA18 LEU 508 HA -0.13 0.15 0.78 -0.75 4.35 4.40 2k2mA18 LEU 508 HB2 -0.09 -0.02 -0.05 -0.04 1.64 1.44 2k2mA18 LEU 508 HB3 -0.09 -0.03 0.00 -0.04 1.64 1.48 2k2mA18 LEU 508 HG -0.12 0.10 -0.16 -0.04 1.64 1.42 2k2mA18 LEU 508 HD13 -0.09 -0.01 -0.19 -0.04 0.93 0.60 2k2mA18 LEU 508 HD23 -0.14 0.03 -0.13 -0.04 0.89 0.61 2k2mA18 ASP 509 H -0.13 0.32 0.34 -0.55 8.40 8.38 2k2mA18 ASP 509 HA -0.19 0.11 0.62 -0.75 4.63 4.42 2k2mA18 ASP 509 HB2 -0.05 0.15 -0.01 -0.04 2.71 2.76 2k2mA18 ASP 509 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 2k2mA18 ASP 510 H -0.34 0.17 0.15 -0.55 8.40 7.83 2k2mA18 ASP 510 HA -1.29 0.20 0.73 -0.75 4.63 3.52 2k2mA18 ASP 510 HB2 -1.40 0.06 0.10 -0.04 2.71 1.43 2k2mA18 ASP 510 HB3 -1.95 0.03 -0.17 -0.04 2.70 0.57 2k2mA18 SER 511 H -0.17 0.02 0.10 -0.55 8.46 7.86 2k2mA18 SER 511 HA -0.08 0.10 0.41 -0.75 4.49 4.17 2k2mA18 SER 511 HB2 -0.07 -0.02 0.14 -0.04 3.95 3.96 2k2mA18 SER 511 HB3 -0.03 -0.00 0.05 -0.04 3.93 3.91 2k2mA18 ARG 512 H 0.01 0.05 -0.40 -0.55 8.46 7.57 2k2mA18 ARG 512 HA 0.06 0.19 0.69 -0.75 4.34 4.53 2k2mA18 ARG 512 HB2 0.13 0.09 -0.09 -0.04 1.90 1.99 2k2mA18 ARG 512 HB3 0.14 -0.11 0.07 -0.04 1.80 1.86 2k2mA18 ARG 512 HG2 0.03 0.11 -0.14 -0.04 1.67 1.63 2k2mA18 ARG 512 HG3 0.03 -0.10 -0.36 -0.04 1.67 1.20 2k2mA18 ARG 512 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 2k2mA18 ARG 512 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.14 2k2mA18 LYS 513 H 0.15 0.15 0.09 -0.55 8.42 8.25 2k2mA18 LYS 513 HA 0.02 0.12 0.43 -0.75 4.32 4.14 2k2mA18 LYS 513 HB2 0.13 -0.01 0.08 -0.04 1.87 2.04 2k2mA18 LYS 513 HB3 0.08 -0.02 0.08 -0.04 1.79 1.89 2k2mA18 LYS 513 HG2 0.07 -0.02 0.09 -0.04 1.46 1.56 2k2mA18 LYS 513 HG3 0.09 0.03 0.04 -0.04 1.46 1.58 2k2mA18 LYS 513 HD2 0.10 0.00 0.02 -0.04 1.69 1.77 2k2mA18 LYS 513 HD3 -0.24 0.03 -0.01 -0.04 1.68 1.42 2k2mA18 LYS 513 HE2 0.02 0.00 0.01 -0.04 2.99 2.97 2k2mA18 LYS 513 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.91 2k2mA18 TRP 514 H 0.41 0.03 -0.24 -0.55 7.97 7.63 2k2mA18 TRP 514 HA 0.19 0.18 0.59 -0.75 4.62 4.82 2k2mA18 TRP 514 HB2 -0.03 -0.04 0.07 -0.04 3.23 3.20 2k2mA18 TRP 514 HB3 0.12 0.03 -0.05 -0.04 3.23 3.29 2k2mA18 TRP 514 HD1 0.02 -0.06 -0.03 -0.04 7.22 7.10 2k2mA18 TRP 514 HE1 0.02 0.02 -0.05 -0.04 10.20 10.15 2k2mA18 TRP 514 HE3 0.15 -0.01 -0.48 -0.04 7.59 7.20 2k2mA18 TRP 514 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 2k2mA18 TRP 514 HZ3 0.16 0.07 -0.05 -0.04 7.13 7.26 2k2mA18 TRP 514 HH2 0.18 0.01 -0.03 -0.04 7.19 7.31 2k2mA18 TRP 515 H 0.45 0.34 0.21 -0.55 7.97 8.42 2k2mA18 TRP 515 HA 0.15 0.10 0.63 -0.75 4.62 4.75 2k2mA18 TRP 515 HB2 0.08 0.01 0.05 -0.04 3.23 3.33 2k2mA18 TRP 515 HB3 0.06 0.02 0.00 -0.04 3.23 3.27 2k2mA18 TRP 515 HD1 0.05 0.03 -0.18 -0.04 7.22 7.07 2k2mA18 TRP 515 HE1 -0.13 0.07 0.01 -0.04 10.20 10.11 2k2mA18 TRP 515 HE3 0.04 -0.02 -0.08 -0.04 7.59 7.48 2k2mA18 TRP 515 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 2k2mA18 TRP 515 HZ3 0.04 -0.01 -0.11 -0.04 7.13 7.01 2k2mA18 TRP 515 HH2 0.03 -0.01 -0.06 -0.04 7.19 7.11 2k2mA18 LYS 516 H 0.13 0.49 0.37 -0.55 8.42 8.86 2k2mA18 LYS 516 HA -0.02 0.29 0.94 -0.75 4.32 4.76 2k2mA18 LYS 516 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 2k2mA18 LYS 516 HB3 -0.05 -0.14 0.12 -0.04 1.79 1.68 2k2mA18 LYS 516 HG2 -0.19 0.04 -0.06 -0.04 1.46 1.20 2k2mA18 LYS 516 HG3 -0.65 0.04 -0.06 -0.04 1.46 0.75 2k2mA18 LYS 516 HD2 -0.28 0.00 -0.08 -0.04 1.69 1.28 2k2mA18 LYS 516 HD3 -0.18 -0.01 -0.06 -0.04 1.68 1.38 2k2mA18 LYS 516 HE2 -0.10 0.01 -0.12 -0.04 2.99 2.73 2k2mA18 LYS 516 HE3 -0.08 0.02 -0.07 -0.04 2.99 2.81 2k2mA18 VAL 517 H -0.01 0.48 0.31 -0.55 8.24 8.47 2k2mA18 VAL 517 HA -0.03 0.28 0.89 -0.75 4.13 4.52 2k2mA18 VAL 517 HB 0.04 -0.01 -0.18 -0.04 2.12 1.92 2k2mA18 VAL 517 HG13 0.17 0.00 -0.39 -0.04 0.97 0.71 2k2mA18 VAL 517 HG23 0.08 0.01 -0.21 -0.04 0.95 0.78 2k2mA18 ARG 518 H -0.09 0.54 0.27 -0.55 8.46 8.63 2k2mA18 ARG 518 HA -0.03 0.19 0.98 -0.75 4.34 4.72 2k2mA18 ARG 518 HB2 -0.10 -0.01 0.10 -0.04 1.90 1.84 2k2mA18 ARG 518 HB3 -0.12 -0.06 0.20 -0.04 1.80 1.77 2k2mA18 ARG 518 HG2 -0.02 0.14 0.00 -0.04 1.67 1.75 2k2mA18 ARG 518 HG3 -0.04 0.08 0.05 -0.04 1.67 1.71 2k2mA18 ARG 518 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.08 2k2mA18 ARG 518 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2k2mA18 ASP 519 H 0.01 0.23 0.09 -0.55 8.40 8.18 2k2mA18 ASP 519 HA 0.06 0.19 0.63 -0.75 4.63 4.76 2k2mA18 ASP 519 HB2 0.04 -0.01 0.08 -0.04 2.71 2.79 2k2mA18 ASP 519 HB3 0.05 0.09 0.02 -0.04 2.70 2.82 2k2mA18 PRO 520 HA 0.09 0.16 0.39 -0.51 4.44 4.57 2k2mA18 PRO 520 HB2 0.05 0.04 0.06 -0.04 2.28 2.39 2k2mA18 PRO 520 HB3 0.09 0.09 0.14 -0.04 2.02 2.30 2k2mA18 PRO 520 HG2 0.04 -0.00 0.04 -0.04 2.03 2.08 2k2mA18 PRO 520 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 2k2mA18 PRO 520 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 2k2mA18 PRO 520 HD3 0.09 0.30 0.20 -0.04 3.65 4.20 2k2mA18 ALA 521 H 0.04 0.01 -0.37 -0.55 8.40 7.53 2k2mA18 ALA 521 HA 0.03 0.16 0.58 -0.75 4.34 4.35 2k2mA18 ALA 521 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 2k2mA18 GLY 522 H 0.03 0.21 -0.29 -0.55 8.43 7.83 2k2mA18 GLY 522 HA2 0.01 0.09 0.25 -0.51 4.01 3.85 2k2mA18 GLY 522 HA3 0.01 0.13 0.59 -0.51 4.01 4.23 2k2mA18 GLN 523 H 0.01 -0.10 -0.03 -0.55 8.47 7.81 2k2mA18 GLN 523 HA -0.00 0.22 0.75 -0.75 4.36 4.57 2k2mA18 GLN 523 HB2 0.01 -0.06 0.01 -0.04 2.15 2.08 2k2mA18 GLN 523 HB3 0.00 0.01 0.15 -0.04 2.02 2.14 2k2mA18 GLN 523 HG2 0.01 0.09 -0.33 -0.04 2.40 2.12 2k2mA18 GLN 523 HG3 0.01 -0.05 -0.13 -0.04 2.39 2.18 2k2mA18 GLN 523 HE21 0.01 0.05 -0.07 -0.04 6.97 6.92 2k2mA18 GLN 523 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 2k2mA18 GLU 524 H -0.02 0.25 0.20 -0.55 8.60 8.49 2k2mA18 GLU 524 HA -0.04 0.21 0.67 -0.75 4.29 4.37 2k2mA18 GLU 524 HB2 -0.06 -0.04 -0.01 -0.04 2.09 1.94 2k2mA18 GLU 524 HB3 -0.12 0.00 -0.02 -0.04 1.99 1.81 2k2mA18 GLU 524 HG2 -0.09 -0.03 -0.08 -0.04 2.34 2.11 2k2mA18 GLU 524 HG3 -0.05 0.15 0.10 -0.04 2.34 2.50 2k2mA18 GLY 525 H -0.08 0.46 0.28 -0.55 8.43 8.55 2k2mA18 GLY 525 HA2 -0.13 0.14 0.35 -0.51 4.01 3.86 2k2mA18 GLY 525 HA3 0.02 -0.02 0.24 -0.51 4.01 3.74 2k2mA18 TYR 526 H 0.18 0.31 0.33 -0.55 8.29 8.56 2k2mA18 TYR 526 HA 0.25 0.31 0.80 -0.75 4.56 5.17 2k2mA18 TYR 526 HB2 0.11 0.01 0.12 -0.04 3.06 3.26 2k2mA18 TYR 526 HB3 0.41 -0.03 -0.07 -0.04 2.98 3.25 2k2mA18 TYR 526 HD2 0.12 0.19 -0.15 -0.04 7.15 7.27 2k2mA18 TYR 526 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.78 2k2mA18 VAL 527 H 0.46 0.62 0.24 -0.55 8.24 9.01 2k2mA18 VAL 527 HA 0.24 0.08 0.64 -0.75 4.13 4.34 2k2mA18 VAL 527 HB -0.14 0.06 -0.03 -0.04 2.12 1.97 2k2mA18 VAL 527 HG13 0.24 -0.03 -0.13 -0.04 0.97 1.00 2k2mA18 VAL 527 HG23 0.12 -0.00 -0.16 -0.04 0.95 0.86 2k2mA18 PRO 528 HA -0.73 0.16 0.55 -0.51 4.44 3.91 2k2mA18 PRO 528 HB2 -0.61 -0.09 0.05 -0.04 2.28 1.58 2k2mA18 PRO 528 HB3 -1.08 0.05 0.09 -0.04 2.02 1.04 2k2mA18 PRO 528 HG2 -0.67 -0.02 0.12 -0.04 2.03 1.42 2k2mA18 PRO 528 HG3 -0.84 0.08 0.08 -0.04 2.03 1.31 2k2mA18 PRO 528 HD2 -0.88 0.13 0.21 -0.04 3.68 3.10 2k2mA18 PRO 528 HD3 -1.16 0.13 0.15 -0.04 3.65 2.74 2k2mA18 TYR 529 H -0.12 0.63 0.42 -0.55 8.29 8.67 2k2mA18 TYR 529 HA -0.72 0.07 0.43 -0.75 4.56 3.57 2k2mA18 TYR 529 HB2 -1.43 0.02 0.12 -0.04 3.06 1.72 2k2mA18 TYR 529 HB3 -0.99 0.11 0.24 -0.04 2.98 2.30 2k2mA18 TYR 529 HD2 -0.33 0.07 0.07 -0.04 7.15 6.91 2k2mA18 TYR 529 HE2 -0.12 -0.02 -0.01 -0.04 6.85 6.66 2k2mA18 ASN 530 H -0.81 -0.01 -0.32 -0.55 8.53 6.84 2k2mA18 ASN 530 HA -0.73 0.13 0.37 -0.75 4.76 3.78 2k2mA18 ASN 530 HB2 -0.77 -0.04 0.07 -0.04 2.88 2.11 2k2mA18 ASN 530 HB3 -0.47 -0.04 0.04 -0.04 2.79 2.28 2k2mA18 ASN 530 HD21 -0.42 -0.02 0.02 -0.04 7.03 6.57 2k2mA18 ASN 530 HD22 -0.22 0.00 0.01 -0.04 7.74 7.49 2k2mA18 ILE 531 H -0.36 0.12 -0.14 -0.55 8.25 7.33 2k2mA18 ILE 531 HA 0.03 0.10 0.61 -0.75 4.18 4.18 2k2mA18 ILE 531 HB 0.03 0.01 0.10 -0.04 1.89 1.99 2k2mA18 ILE 531 HG12 -0.33 0.12 0.06 -0.04 1.49 1.29 2k2mA18 ILE 531 HG13 -0.14 0.02 -0.25 -0.04 1.21 0.79 2k2mA18 ILE 531 HG23 -0.17 -0.01 -0.03 -0.04 0.93 0.68 2k2mA18 ILE 531 HD13 -0.27 0.00 -0.07 -0.04 0.88 0.51 2k2mA18 LEU 532 H -0.26 0.09 -0.40 -0.55 8.37 7.26 2k2mA18 LEU 532 HA -0.09 0.02 0.63 -0.75 4.35 4.16 2k2mA18 LEU 532 HB2 -0.34 0.08 0.01 -0.04 1.64 1.34 2k2mA18 LEU 532 HB3 -0.13 0.01 -0.05 -0.04 1.64 1.43 2k2mA18 LEU 532 HG -0.16 0.06 -0.11 -0.04 1.64 1.39 2k2mA18 LEU 532 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2k2mA18 LEU 532 HD23 -0.01 -0.00 -0.16 -0.04 0.89 0.68 2k2mA18 THR 533 H -0.05 0.42 0.15 -0.55 8.28 8.25 2k2mA18 THR 533 HA -0.07 0.08 0.62 -0.75 4.39 4.27 2k2mA18 THR 533 HB -0.00 0.06 0.06 -0.04 4.32 4.40 2k2mA18 THR 533 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.06 2k2mA18 PRO 534 HA 0.14 0.09 0.64 -0.51 4.44 4.80 2k2mA18 PRO 534 HB2 0.08 -0.00 0.01 -0.04 2.28 2.33 2k2mA18 PRO 534 HB3 0.09 0.01 0.12 -0.04 2.02 2.21 2k2mA18 PRO 534 HG2 0.05 0.03 0.05 -0.04 2.03 2.12 2k2mA18 PRO 534 HG3 0.04 0.02 0.07 -0.04 2.03 2.13 2k2mA18 PRO 534 HD2 0.01 0.12 0.24 -0.04 3.68 4.01 2k2mA18 PRO 534 HD3 0.01 0.12 0.16 -0.04 3.65 3.90 2k2mA18 TYR 535 H 0.21 0.20 0.15 -0.55 8.29 8.30 2k2mA18 TYR 535 HA 0.03 0.23 0.86 -0.75 4.56 4.92 2k2mA18 TYR 535 HB2 0.08 -0.15 -0.06 -0.04 3.06 2.89 2k2mA18 TYR 535 HB3 0.11 0.01 0.10 -0.04 2.98 3.17 2k2mA18 TYR 535 HD2 -0.01 0.01 0.01 -0.04 7.15 7.11 2k2mA18 TYR 535 HE2 -0.10 -0.02 -0.04 -0.04 6.85 6.65 2k2mA18 PRO 536 HA -0.07 0.08 0.58 -0.51 4.44 4.52 2k2mA18 PRO 536 HB2 -0.03 -0.02 0.09 -0.04 2.28 2.27 2k2mA18 PRO 536 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2k2mA18 PRO 536 HG2 -0.01 0.05 -0.07 -0.04 2.03 1.95 2k2mA18 PRO 536 HG3 0.01 0.04 -0.01 -0.04 2.03 2.04 2k2mA18 PRO 536 HD2 0.10 0.22 0.03 -0.04 3.68 3.98 2k2mA18 PRO 536 HD3 0.06 0.05 -0.30 -0.04 3.65 3.42 2k2mA18 ALA 537 H -0.09 0.12 0.12 -0.55 8.40 8.00 2k2mA18 ALA 537 HA -0.09 0.01 0.27 -0.75 4.34 3.78 2k2mA18 ALA 537 HB3 -0.09 0.04 0.03 -0.04 1.41 1.34 2k2mA18 ALA 538 H -0.21 0.04 -0.38 -0.55 8.40 7.31 2k2mA18 ALA 538 HA -0.25 0.07 0.60 -0.75 4.34 4.00 2k2mA18 ALA 538 HB3 -0.32 0.04 0.01 -0.04 1.41 1.10 2k2mA18 ALA 539 H -0.09 0.15 0.16 -0.55 8.40 8.07 2k2mA18 ALA 539 HA -0.04 0.06 0.56 -0.75 4.34 4.16 2k2mA18 ALA 539 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 2k2mA18 SER 540 H -0.02 0.24 0.08 -0.55 8.46 8.21 2k2mA18 SER 540 HA -0.00 0.16 0.49 -0.75 4.49 4.38 2k2mA18 SER 540 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 2k2mA18 SER 540 HB3 0.02 0.01 0.07 -0.04 3.93 4.00