============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 13 1.040 -23.332 41.632 63.170 -99.200 -91.000 TRP6 13 1.020 -24.693 40.890 61.364 -99.200 -91.000 PHE 22 1.000 -14.265 42.578 65.837 -99.200 -91.000 PHE 37 1.000 -7.282 40.640 50.123 -99.200 -91.000 PHE 50 1.000 -8.126 53.471 62.896 -99.200 -91.000 TYR 52 0.840 2.496 56.980 58.867 -99.200 -91.000 HIS 53 0.900 -2.912 60.119 62.149 -99.200 -91.000 TYR 56 0.840 -0.978 48.414 64.811 -99.200 -91.000 HIS 62 0.900 -5.430 53.288 46.272 -99.200 -91.000 HIS 75 0.900 11.615 45.215 48.580 -99.200 -91.000 PHE 77 1.000 2.224 41.861 53.275 -99.200 -91.000 HIS 97 0.900 -5.342 37.728 61.245 -99.200 -91.000 PHE 101 1.000 -12.058 47.693 58.065 -99.200 -91.000 TYR 110 0.840 -14.159 33.610 52.665 -99.200 -91.000 HIS 112 0.900 -7.130 34.391 43.903 -99.200 -91.000 PHE 129 1.000 -13.032 42.918 61.035 -99.200 -91.000 PHE 130 1.000 -22.217 38.043 56.826 -99.200 -91.000 TRP 155 1.040 -23.091 35.928 63.550 -99.200 -91.000 TRP6 155 1.020 -22.382 36.191 61.322 -99.200 -91.000 TYR 161 0.840 -34.093 33.420 55.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jgnB1 GLY 408 HA2 0.01 -0.09 0.16 -0.51 4.01 3.57 2jgnB1 GLY 408 HA3 0.01 -0.01 0.12 -0.51 4.01 3.62 2jgnB1 SER 409 H 0.01 0.05 0.06 -0.55 8.46 8.04 2jgnB1 SER 409 HA 0.01 -0.00 0.33 -0.75 4.49 4.08 2jgnB1 SER 409 HB2 0.01 0.04 0.10 -0.04 3.95 4.07 2jgnB1 SER 409 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 2jgnB1 THR 410 H 0.01 0.05 0.17 -0.55 8.28 7.97 2jgnB1 THR 410 HA -0.00 0.20 0.42 -0.75 4.39 4.25 2jgnB1 THR 410 HB 0.01 -0.13 0.09 -0.04 4.32 4.24 2jgnB1 THR 410 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.13 2jgnB1 SER 411 H 0.02 -0.09 -0.29 -0.55 8.46 7.55 2jgnB1 SER 411 HA 0.01 0.23 0.42 -0.75 4.49 4.40 2jgnB1 SER 411 HB2 0.06 0.04 0.03 -0.04 3.95 4.03 2jgnB1 SER 411 HB3 0.05 -0.11 -0.02 -0.04 3.93 3.82 2jgnB1 GLU 412 H 0.01 0.33 -0.55 -0.55 8.60 7.85 2jgnB1 GLU 412 HA 0.01 -0.02 0.49 -0.75 4.29 4.02 2jgnB1 GLU 412 HB2 0.01 0.15 -0.03 -0.04 2.09 2.18 2jgnB1 GLU 412 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.88 2jgnB1 GLU 412 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2jgnB1 GLU 412 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 2jgnB1 ASN 413 H 0.01 0.10 0.16 -0.55 8.53 8.26 2jgnB1 ASN 413 HA 0.01 -0.04 0.31 -0.75 4.76 4.29 2jgnB1 ASN 413 HB2 0.01 0.23 -0.25 -0.04 2.88 2.82 2jgnB1 ASN 413 HB3 0.01 0.10 0.20 -0.04 2.79 3.06 2jgnB1 ASN 413 HD21 0.00 -0.05 -0.08 -0.04 7.03 6.87 2jgnB1 ASN 413 HD22 0.00 0.10 -0.21 -0.04 7.74 7.60 2jgnB1 ILE 414 H 0.02 0.32 -0.32 -0.55 8.25 7.71 2jgnB1 ILE 414 HA 0.02 0.07 0.54 -0.75 4.18 4.06 2jgnB1 ILE 414 HB 0.02 0.00 -0.08 -0.04 1.89 1.79 2jgnB1 ILE 414 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 2jgnB1 ILE 414 HG13 0.01 0.12 -0.54 -0.04 1.21 0.76 2jgnB1 ILE 414 HG23 0.02 -0.06 -0.43 -0.04 0.93 0.43 2jgnB1 ILE 414 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2jgnB1 THR 415 H 0.02 0.78 0.12 -0.55 8.28 8.64 2jgnB1 THR 415 HA 0.03 0.06 0.74 -0.75 4.39 4.47 2jgnB1 THR 415 HB 0.02 0.09 0.22 -0.04 4.32 4.61 2jgnB1 THR 415 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 2jgnB1 GLN 416 H 0.06 0.19 0.18 -0.55 8.47 8.36 2jgnB1 GLN 416 HA 0.12 0.27 0.89 -0.75 4.36 4.88 2jgnB1 GLN 416 HB2 0.10 -0.04 0.15 -0.04 2.15 2.32 2jgnB1 GLN 416 HB3 0.19 -0.06 -0.02 -0.04 2.02 2.09 2jgnB1 GLN 416 HG2 0.11 0.01 -0.15 -0.04 2.40 2.33 2jgnB1 GLN 416 HG3 0.08 0.21 -0.18 -0.04 2.39 2.46 2jgnB1 GLN 416 HE21 0.11 -0.08 -0.10 -0.04 6.97 6.87 2jgnB1 GLN 416 HE22 0.07 0.22 -0.01 -0.04 7.69 7.93 2jgnB1 LYS 417 H 0.15 0.77 0.28 -0.55 8.42 9.08 2jgnB1 LYS 417 HA 0.11 0.13 0.86 -0.75 4.32 4.68 2jgnB1 LYS 417 HB2 0.19 -0.04 0.16 -0.04 1.87 2.14 2jgnB1 LYS 417 HB3 0.17 -0.02 -0.03 -0.04 1.79 1.87 2jgnB1 LYS 417 HG2 0.09 0.00 -0.37 -0.04 1.46 1.14 2jgnB1 LYS 417 HG3 0.10 0.03 -0.11 -0.04 1.46 1.44 2jgnB1 LYS 417 HD2 0.10 -0.04 -0.03 -0.04 1.69 1.68 2jgnB1 LYS 417 HD3 0.07 0.07 -0.13 -0.04 1.68 1.64 2jgnB1 LYS 417 HE2 0.04 0.03 -0.08 -0.04 2.99 2.94 2jgnB1 LYS 417 HE3 0.06 0.01 -0.06 -0.04 2.99 2.96 2jgnB1 VAL 418 H 0.12 0.25 0.07 -0.55 8.24 8.13 2jgnB1 VAL 418 HA 0.26 0.17 0.89 -0.75 4.13 4.70 2jgnB1 VAL 418 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 2jgnB1 VAL 418 HG13 0.33 -0.02 -0.18 -0.04 0.97 1.06 2jgnB1 VAL 418 HG23 0.10 0.01 -0.14 -0.04 0.95 0.88 2jgnB1 VAL 419 H 0.34 0.77 0.36 -0.55 8.24 9.16 2jgnB1 VAL 419 HA 0.52 0.11 0.93 -0.75 4.13 4.94 2jgnB1 VAL 419 HB 0.23 0.01 -0.04 -0.04 2.12 2.27 2jgnB1 VAL 419 HG13 0.31 -0.00 -0.28 -0.04 0.97 0.96 2jgnB1 VAL 419 HG23 0.27 0.02 -0.09 -0.04 0.95 1.10 2jgnB1 TRP 420 H 0.27 0.14 0.15 -0.55 7.97 7.99 2jgnB1 TRP 420 HA -0.53 0.16 0.50 -0.75 4.62 3.99 2jgnB1 TRP 420 HB2 -1.54 -0.05 0.07 -0.04 3.23 1.67 2jgnB1 TRP 420 HB3 -0.44 0.00 0.16 -0.04 3.23 2.91 2jgnB1 TRP 420 HD1 -0.27 -0.03 -0.24 -0.04 7.22 6.64 2jgnB1 TRP 420 HE1 -0.19 -0.05 -0.05 -0.04 10.20 9.87 2jgnB1 TRP 420 HE3 -2.26 -0.00 -0.18 -0.04 7.59 5.11 2jgnB1 TRP 420 HZ2 -0.12 -0.03 0.00 -0.04 7.44 7.26 2jgnB1 TRP 420 HZ3 0.02 0.05 -0.23 -0.04 7.13 6.94 2jgnB1 TRP 420 HH2 -0.01 0.01 -0.15 -0.04 7.19 7.00 2jgnB1 VAL 421 H -0.79 0.72 0.35 -0.55 8.24 7.97 2jgnB1 VAL 421 HA -0.38 0.12 0.81 -0.75 4.13 3.93 2jgnB1 VAL 421 HB -0.68 -0.03 -0.01 -0.04 2.12 1.36 2jgnB1 VAL 421 HG13 -0.70 0.05 -0.21 -0.04 0.97 0.06 2jgnB1 VAL 421 HG23 -1.41 0.06 -0.33 -0.04 0.95 -0.76 2jgnB1 GLU 422 H -0.18 0.16 0.08 -0.55 8.60 8.12 2jgnB1 GLU 422 HA -0.28 0.02 0.49 -0.75 4.29 3.77 2jgnB1 GLU 422 HB2 -0.06 0.02 0.07 -0.04 2.09 2.07 2jgnB1 GLU 422 HB3 -0.06 -0.03 0.10 -0.04 1.99 1.95 2jgnB1 GLU 422 HG2 0.13 0.03 0.06 -0.04 2.34 2.52 2jgnB1 GLU 422 HG3 0.08 0.08 0.04 -0.04 2.34 2.49 2jgnB1 GLU 423 H -0.18 0.12 0.19 -0.55 8.60 8.19 2jgnB1 GLU 423 HA -0.20 0.15 0.42 -0.75 4.29 3.90 2jgnB1 GLU 423 HB2 -0.09 -0.05 0.17 -0.04 2.09 2.08 2jgnB1 GLU 423 HB3 -0.08 0.06 0.02 -0.04 1.99 1.95 2jgnB1 GLU 423 HG2 -0.16 -0.07 0.14 -0.04 2.34 2.21 2jgnB1 GLU 423 HG3 -0.09 0.04 0.07 -0.04 2.34 2.31 2jgnB1 SER 424 H -0.08 0.08 -0.15 -0.55 8.46 7.76 2jgnB1 SER 424 HA -0.05 0.11 0.42 -0.75 4.49 4.23 2jgnB1 SER 424 HB2 -0.02 0.07 0.11 -0.04 3.95 4.07 2jgnB1 SER 424 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.93 2jgnB1 ASP 425 H -0.12 0.50 -0.53 -0.55 8.40 7.71 2jgnB1 ASP 425 HA -0.02 0.21 0.95 -0.75 4.63 5.02 2jgnB1 ASP 425 HB2 -0.12 0.05 0.01 -0.04 2.71 2.61 2jgnB1 ASP 425 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 2jgnB1 LYS 426 H -0.16 0.44 -0.04 -0.55 8.42 8.10 2jgnB1 LYS 426 HA -0.40 0.08 0.26 -0.75 4.32 3.50 2jgnB1 LYS 426 HB2 -0.31 0.10 0.18 -0.04 1.87 1.80 2jgnB1 LYS 426 HB3 -1.21 0.01 -0.01 -0.04 1.79 0.54 2jgnB1 LYS 426 HG2 -0.46 0.01 -0.01 -0.04 1.46 0.96 2jgnB1 LYS 426 HG3 -0.41 0.05 -0.15 -0.04 1.46 0.90 2jgnB1 LYS 426 HD2 -0.36 -0.12 0.04 -0.04 1.69 1.21 2jgnB1 LYS 426 HD3 -0.90 0.13 0.05 -0.04 1.68 0.92 2jgnB1 LYS 426 HE2 -0.22 0.02 -0.06 -0.04 2.99 2.69 2jgnB1 LYS 426 HE3 -0.33 -0.04 -0.14 -0.04 2.99 2.44 2jgnB1 ARG 427 H 0.02 0.14 -0.19 -0.55 8.46 7.87 2jgnB1 ARG 427 HA 0.25 0.11 0.36 -0.75 4.34 4.31 2jgnB1 ARG 427 HB2 -0.21 -0.01 0.03 -0.04 1.90 1.67 2jgnB1 ARG 427 HB3 -0.89 0.08 -0.05 -0.04 1.80 0.90 2jgnB1 ARG 427 HG2 -0.26 0.02 -0.03 -0.04 1.67 1.37 2jgnB1 ARG 427 HG3 -0.06 -0.04 0.00 -0.04 1.67 1.53 2jgnB1 ARG 427 HD2 -0.54 0.01 -0.03 -0.04 3.22 2.63 2jgnB1 ARG 427 HD3 -2.18 0.05 -0.03 -0.04 3.22 1.03 2jgnB1 SER 428 H 0.07 0.08 -0.24 -0.55 8.46 7.83 2jgnB1 SER 428 HA 0.19 0.10 0.41 -0.75 4.49 4.43 2jgnB1 SER 428 HB2 0.09 0.01 0.09 -0.04 3.95 4.09 2jgnB1 SER 428 HB3 0.08 0.04 0.12 -0.04 3.93 4.13 2jgnB1 PHE 429 H 0.17 0.58 -0.08 -0.55 8.34 8.45 2jgnB1 PHE 429 HA -0.03 0.02 0.46 -0.75 4.62 4.31 2jgnB1 PHE 429 HB2 -0.26 0.16 0.10 -0.04 3.15 3.11 2jgnB1 PHE 429 HB3 -0.47 0.10 0.02 -0.04 3.06 2.67 2jgnB1 PHE 429 HD2 -0.31 -0.00 -0.14 -0.04 7.28 6.79 2jgnB1 PHE 429 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 2jgnB1 PHE 429 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.19 2jgnB1 LEU 430 H 0.34 0.47 -0.26 -0.55 8.37 8.37 2jgnB1 LEU 430 HA 0.50 0.03 0.33 -0.75 4.35 4.46 2jgnB1 LEU 430 HB2 0.71 -0.00 0.07 -0.04 1.64 2.37 2jgnB1 LEU 430 HB3 0.41 0.11 0.15 -0.04 1.64 2.27 2jgnB1 LEU 430 HG 0.14 0.03 -0.28 -0.04 1.64 1.48 2jgnB1 LEU 430 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 2jgnB1 LEU 430 HD23 0.14 -0.02 -0.08 -0.04 0.89 0.89 2jgnB1 LEU 431 H 0.24 0.48 -0.17 -0.55 8.37 8.37 2jgnB1 LEU 431 HA 0.10 0.05 0.38 -0.75 4.35 4.12 2jgnB1 LEU 431 HB2 0.17 0.08 0.19 -0.04 1.64 2.05 2jgnB1 LEU 431 HB3 0.15 0.00 -0.02 -0.04 1.64 1.73 2jgnB1 LEU 431 HG 0.46 0.17 0.05 -0.04 1.64 2.28 2jgnB1 LEU 431 HD13 0.13 -0.02 -0.02 -0.04 0.93 0.98 2jgnB1 LEU 431 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.91 2jgnB1 ASP 432 H 0.06 0.54 -0.05 -0.55 8.40 8.40 2jgnB1 ASP 432 HA 0.03 0.02 0.39 -0.75 4.63 4.30 2jgnB1 ASP 432 HB2 -0.18 0.08 0.13 -0.04 2.71 2.70 2jgnB1 ASP 432 HB3 -0.11 -0.03 0.01 -0.04 2.70 2.52 2jgnB1 LEU 433 H 0.05 0.48 -0.45 -0.55 8.37 7.90 2jgnB1 LEU 433 HA 0.05 -0.01 0.32 -0.75 4.35 3.95 2jgnB1 LEU 433 HB2 0.12 -0.02 0.03 -0.04 1.64 1.73 2jgnB1 LEU 433 HB3 0.27 0.04 0.13 -0.04 1.64 2.04 2jgnB1 LEU 433 HG 0.28 0.03 -0.19 -0.04 1.64 1.72 2jgnB1 LEU 433 HD13 0.23 -0.02 -0.05 -0.04 0.93 1.06 2jgnB1 LEU 433 HD23 0.44 -0.02 -0.12 -0.04 0.89 1.15 2jgnB1 LEU 434 H 0.08 0.72 0.02 -0.55 8.37 8.64 2jgnB1 LEU 434 HA 0.09 0.03 0.50 -0.75 4.35 4.21 2jgnB1 LEU 434 HB2 -0.08 0.07 0.11 -0.04 1.64 1.70 2jgnB1 LEU 434 HB3 -0.11 0.01 -0.03 -0.04 1.64 1.47 2jgnB1 LEU 434 HG -0.02 0.09 0.02 -0.04 1.64 1.69 2jgnB1 LEU 434 HD13 -0.44 -0.03 -0.11 -0.04 0.93 0.30 2jgnB1 LEU 434 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.73 2jgnB1 ASN 435 H 0.11 0.58 -0.14 -0.55 8.53 8.54 2jgnB1 ASN 435 HA 0.13 0.06 0.60 -0.75 4.76 4.80 2jgnB1 ASN 435 HB2 0.07 0.11 0.14 -0.04 2.88 3.16 2jgnB1 ASN 435 HB3 0.06 -0.07 -0.00 -0.04 2.79 2.74 2jgnB1 ASN 435 HD21 0.10 -0.04 -0.05 -0.04 7.03 7.00 2jgnB1 ASN 435 HD22 0.07 -0.07 -0.04 -0.04 7.74 7.65 2jgnB1 ALA 436 H 0.07 0.43 -0.17 -0.55 8.40 8.18 2jgnB1 ALA 436 HA 0.04 0.08 0.44 -0.75 4.34 4.14 2jgnB1 ALA 436 HB3 0.02 -0.03 0.05 -0.04 1.41 1.41 2jgnB1 THR 437 H 0.09 0.40 -0.12 -0.55 8.28 8.11 2jgnB1 THR 437 HA 0.04 0.10 0.73 -0.75 4.39 4.50 2jgnB1 THR 437 HB 0.16 0.03 -0.03 -0.04 4.32 4.43 2jgnB1 THR 437 HG23 -0.08 -0.02 -0.00 -0.04 1.22 1.08 2jgnB1 GLY 438 H 0.08 0.14 -0.56 -0.55 8.43 7.55 2jgnB1 GLY 438 HA2 0.08 0.10 0.18 -0.51 4.01 3.86 2jgnB1 GLY 438 HA3 0.05 0.01 0.13 -0.51 4.01 3.69 2jgnB1 SER 441 HA -0.02 -0.11 0.26 -0.75 4.49 3.87 2jgnB1 SER 441 HB2 0.02 -0.04 -0.33 -0.04 3.95 3.56 2jgnB1 SER 441 HB3 0.03 0.06 -5.05 -0.04 3.93 -1.08 2jgnB1 LEU 442 H -0.05 0.04 0.14 -0.55 8.37 7.95 2jgnB1 LEU 442 HA -0.10 0.23 0.24 -0.75 4.35 3.97 2jgnB1 LEU 442 HB2 -0.08 -0.30 0.34 -0.04 1.64 1.57 2jgnB1 LEU 442 HB3 -0.22 -0.00 0.01 -0.04 1.64 1.39 2jgnB1 LEU 442 HG -0.23 0.01 0.13 -0.04 1.64 1.51 2jgnB1 LEU 442 HD13 -0.15 0.01 0.06 -0.04 0.93 0.81 2jgnB1 LEU 442 HD23 -0.87 0.03 -0.05 -0.04 0.89 -0.03 2jgnB1 THR 443 H 0.24 0.72 0.45 -0.55 8.28 9.14 2jgnB1 THR 443 HA 0.12 0.22 1.07 -0.75 4.39 5.04 2jgnB1 THR 443 HB 0.05 -0.05 0.21 -0.04 4.32 4.49 2jgnB1 THR 443 HG23 -0.10 -0.05 -0.18 -0.04 1.22 0.85 2jgnB1 LEU 444 H 0.02 0.67 0.39 -0.55 8.37 8.90 2jgnB1 LEU 444 HA -0.32 0.19 0.98 -0.75 4.35 4.44 2jgnB1 LEU 444 HB2 -0.06 0.02 -0.03 -0.04 1.64 1.53 2jgnB1 LEU 444 HB3 -0.09 -0.00 0.21 -0.04 1.64 1.72 2jgnB1 LEU 444 HG -1.02 -0.09 -0.29 -0.04 1.64 0.20 2jgnB1 LEU 444 HD13 -0.66 0.04 -0.07 -0.04 0.93 0.20 2jgnB1 LEU 444 HD23 -0.12 0.01 -0.09 -0.04 0.89 0.64 2jgnB1 VAL 445 H -0.34 0.71 0.37 -0.55 8.24 8.42 2jgnB1 VAL 445 HA -0.16 0.19 0.95 -0.75 4.13 4.36 2jgnB1 VAL 445 HB -0.19 -0.06 0.10 -0.04 2.12 1.92 2jgnB1 VAL 445 HG13 -0.12 -0.03 -0.13 -0.04 0.97 0.65 2jgnB1 VAL 445 HG23 -0.13 0.02 -0.20 -0.04 0.95 0.60 2jgnB1 PHE 446 H 0.08 0.71 0.48 -0.55 8.34 9.07 2jgnB1 PHE 446 HA -0.06 0.40 1.02 -0.75 4.62 5.23 2jgnB1 PHE 446 HB2 -0.03 -0.04 0.22 -0.04 3.15 3.26 2jgnB1 PHE 446 HB3 -0.02 -0.03 0.02 -0.04 3.06 2.99 2jgnB1 PHE 446 HD2 -0.04 -0.02 -0.22 -0.04 7.28 6.96 2jgnB1 PHE 446 HE2 -0.02 0.13 -0.12 -0.04 7.38 7.33 2jgnB1 PHE 446 HZ -0.00 0.11 -0.04 -0.04 7.32 7.34 2jgnB1 VAL 447 H 0.10 0.72 0.37 -0.55 8.24 8.88 2jgnB1 VAL 447 HA 0.13 0.13 0.96 -0.75 4.13 4.60 2jgnB1 VAL 447 HB 0.00 -0.23 0.03 -0.04 2.12 1.88 2jgnB1 VAL 447 HG13 -0.20 0.04 -0.24 -0.04 0.97 0.52 2jgnB1 VAL 447 HG23 -0.04 0.02 -0.28 -0.04 0.95 0.62 2jgnB1 GLU 448 H 0.06 0.09 0.12 -0.55 8.60 8.33 2jgnB1 GLU 448 HA 0.02 0.17 0.49 -0.75 4.29 4.22 2jgnB1 GLU 448 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 2jgnB1 GLU 448 HB3 0.01 -0.08 0.12 -0.04 1.99 2.00 2jgnB1 GLU 448 HG2 -0.01 -0.05 -0.17 -0.04 2.34 2.07 2jgnB1 GLU 448 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 2jgnB1 THR 449 H -0.01 0.08 0.05 -0.55 8.28 7.85 2jgnB1 THR 449 HA -0.03 0.31 0.95 -0.75 4.39 4.87 2jgnB1 THR 449 HB -0.05 -0.00 0.13 -0.04 4.32 4.36 2jgnB1 THR 449 HG23 -0.02 0.05 -0.11 -0.04 1.22 1.10 2jgnB1 LYS 450 H -0.09 0.24 0.19 -0.55 8.42 8.21 2jgnB1 LYS 450 HA -0.33 0.11 0.58 -0.75 4.32 3.91 2jgnB1 LYS 450 HB2 -0.18 0.01 0.15 -0.04 1.87 1.81 2jgnB1 LYS 450 HB3 -0.54 0.08 -0.02 -0.04 1.79 1.27 2jgnB1 LYS 450 HG2 -0.12 -0.15 0.12 -0.04 1.46 1.28 2jgnB1 LYS 450 HG3 -0.07 0.03 0.17 -0.04 1.46 1.56 2jgnB1 LYS 450 HD2 -0.06 0.08 0.01 -0.04 1.69 1.68 2jgnB1 LYS 450 HD3 0.04 -0.03 0.00 -0.04 1.68 1.66 2jgnB1 LYS 450 HE2 -0.01 0.07 0.05 -0.04 2.99 3.06 2jgnB1 LYS 450 HE3 -0.05 -0.07 0.10 -0.04 2.99 2.94 2jgnB1 LYS 451 H -0.12 0.13 -0.06 -0.55 8.42 7.81 2jgnB1 LYS 451 HA -0.10 0.14 0.46 -0.75 4.32 4.06 2jgnB1 LYS 451 HB2 -0.06 -0.00 0.10 -0.04 1.87 1.86 2jgnB1 LYS 451 HB3 -0.05 0.02 -0.06 -0.04 1.79 1.66 2jgnB1 LYS 451 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 2jgnB1 LYS 451 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 2jgnB1 LYS 451 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.67 2jgnB1 LYS 451 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2jgnB1 LYS 451 HE2 -0.02 -0.05 -0.11 -0.04 2.99 2.77 2jgnB1 LYS 451 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2jgnB1 GLY 452 H -0.06 -0.02 -0.35 -0.55 8.43 7.46 2jgnB1 GLY 452 HA2 -0.05 0.10 0.46 -0.51 4.01 4.01 2jgnB1 GLY 452 HA3 -0.04 -0.03 0.24 -0.51 4.01 3.66 2jgnB1 ALA 453 H -0.07 0.49 -0.10 -0.55 8.40 8.17 2jgnB1 ALA 453 HA -0.07 0.07 0.33 -0.75 4.34 3.91 2jgnB1 ALA 453 HB3 0.04 0.02 -0.06 -0.04 1.41 1.38 2jgnB1 ASP 454 H -0.06 0.49 -0.13 -0.55 8.40 8.16 2jgnB1 ASP 454 HA 0.07 0.06 0.35 -0.75 4.63 4.35 2jgnB1 ASP 454 HB2 -0.04 0.05 0.13 -0.04 2.71 2.81 2jgnB1 ASP 454 HB3 0.03 0.02 -0.11 -0.04 2.70 2.59 2jgnB1 SER 455 H -0.02 0.45 -0.19 -0.55 8.46 8.16 2jgnB1 SER 455 HA 0.05 0.06 0.45 -0.75 4.49 4.30 2jgnB1 SER 455 HB2 -0.00 0.01 0.10 -0.04 3.95 4.01 2jgnB1 SER 455 HB3 -0.03 0.04 0.14 -0.04 3.93 4.05 2jgnB1 LEU 456 H -0.06 0.58 -0.13 -0.55 8.37 8.22 2jgnB1 LEU 456 HA -0.00 0.01 0.56 -0.75 4.35 4.17 2jgnB1 LEU 456 HB2 -0.28 0.01 0.09 -0.04 1.64 1.42 2jgnB1 LEU 456 HB3 -0.17 0.10 0.06 -0.04 1.64 1.60 2jgnB1 LEU 456 HG -0.15 0.03 -0.15 -0.04 1.64 1.33 2jgnB1 LEU 456 HD13 -0.29 -0.02 -0.01 -0.04 0.93 0.58 2jgnB1 LEU 456 HD23 -0.74 -0.01 -0.11 -0.04 0.89 -0.01 2jgnB1 GLU 457 H 0.01 0.47 -0.24 -0.55 8.60 8.29 2jgnB1 GLU 457 HA 0.03 0.06 0.26 -0.75 4.29 3.88 2jgnB1 GLU 457 HB2 -0.02 0.02 -0.04 -0.04 2.09 2.01 2jgnB1 GLU 457 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 2jgnB1 GLU 457 HG2 -0.00 0.00 -0.34 -0.04 2.34 1.96 2jgnB1 GLU 457 HG3 -0.04 0.03 -0.23 -0.04 2.34 2.06 2jgnB1 ASP 458 H 0.11 0.38 -0.27 -0.55 8.40 8.07 2jgnB1 ASP 458 HA 0.24 0.06 0.41 -0.75 4.63 4.58 2jgnB1 ASP 458 HB2 0.15 0.05 0.17 -0.04 2.71 3.03 2jgnB1 ASP 458 HB3 0.23 -0.03 0.03 -0.04 2.70 2.89 2jgnB1 PHE 459 H 0.26 0.53 -0.15 -0.55 8.34 8.43 2jgnB1 PHE 459 HA 0.10 -0.02 0.40 -0.75 4.62 4.34 2jgnB1 PHE 459 HB2 0.03 0.01 0.15 -0.04 3.15 3.30 2jgnB1 PHE 459 HB3 0.02 0.16 0.22 -0.04 3.06 3.41 2jgnB1 PHE 459 HD2 0.03 0.03 -0.05 -0.04 7.28 7.24 2jgnB1 PHE 459 HE2 0.07 0.03 -0.06 -0.04 7.38 7.38 2jgnB1 PHE 459 HZ 0.08 -0.01 -0.16 -0.04 7.32 7.19 2jgnB1 LEU 460 H 0.20 0.68 -0.15 -0.55 8.37 8.56 2jgnB1 LEU 460 HA -0.02 0.00 0.40 -0.75 4.35 3.98 2jgnB1 LEU 460 HB2 0.08 0.08 0.02 -0.04 1.64 1.78 2jgnB1 LEU 460 HB3 0.08 0.00 -0.10 -0.04 1.64 1.57 2jgnB1 LEU 460 HG 0.17 0.04 -0.03 -0.04 1.64 1.78 2jgnB1 LEU 460 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 2jgnB1 LEU 460 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.67 2jgnB1 TYR 461 H 0.21 0.55 -0.16 -0.55 8.29 8.34 2jgnB1 TYR 461 HA 0.01 0.30 0.51 -0.75 4.56 4.63 2jgnB1 TYR 461 HB2 0.01 0.06 0.12 -0.04 3.06 3.21 2jgnB1 TYR 461 HB3 -0.01 0.00 0.18 -0.04 2.98 3.12 2jgnB1 TYR 461 HD2 -0.04 0.06 0.04 -0.04 7.15 7.18 2jgnB1 TYR 461 HE2 -0.04 -0.03 -0.01 -0.04 6.85 6.73 2jgnB1 HIS 462 H 0.13 0.61 -0.10 -0.55 8.41 8.51 2jgnB1 HIS 462 HA -0.18 0.01 0.45 -0.75 4.63 4.16 2jgnB1 HIS 462 HB2 -0.07 0.15 0.19 -0.04 3.26 3.49 2jgnB1 HIS 462 HB3 -0.11 -0.05 -0.02 -0.04 3.20 2.98 2jgnB1 HIS 462 HD2 -0.08 -0.00 0.02 -0.04 6.97 6.87 2jgnB1 HIS 462 HE1 -0.00 -0.06 -0.02 -0.04 7.75 7.62 2jgnB1 GLU 463 H -0.07 0.39 -0.20 -0.55 8.60 8.18 2jgnB1 GLU 463 HA -0.06 0.02 0.38 -0.75 4.29 3.88 2jgnB1 GLU 463 HB2 -0.03 0.05 0.10 -0.04 2.09 2.17 2jgnB1 GLU 463 HB3 0.01 -0.05 0.15 -0.04 1.99 2.06 2jgnB1 GLU 463 HG2 -0.63 0.21 0.08 -0.04 2.34 1.95 2jgnB1 GLU 463 HG3 -0.75 -0.10 -0.02 -0.04 2.34 1.42 2jgnB1 GLY 464 H -0.02 0.32 -0.74 -0.55 8.43 7.44 2jgnB1 GLY 464 HA2 -0.09 -0.00 0.24 -0.51 4.01 3.65 2jgnB1 GLY 464 HA3 -0.19 0.08 0.66 -0.51 4.01 4.05 2jgnB1 TYR 465 H 0.18 0.51 0.00 -0.55 8.29 8.43 2jgnB1 TYR 465 HA 0.03 0.10 0.52 -0.75 4.56 4.46 2jgnB1 TYR 465 HB2 0.03 -0.00 -0.09 -0.04 3.06 2.96 2jgnB1 TYR 465 HB3 0.03 0.03 -0.15 -0.04 2.98 2.85 2jgnB1 TYR 465 HD2 0.01 0.05 -0.09 -0.04 7.15 7.07 2jgnB1 TYR 465 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 2jgnB1 ALA 466 H 0.12 0.19 0.16 -0.55 8.40 8.32 2jgnB1 ALA 466 HA 0.06 0.06 0.77 -0.75 4.34 4.48 2jgnB1 ALA 466 HB3 0.04 0.03 0.20 -0.04 1.41 1.63 2jgnB1 CYS 467 H -0.04 0.30 0.20 -0.55 8.50 8.42 2jgnB1 CYS 467 HA 0.03 0.26 0.79 -0.75 4.58 4.91 2jgnB1 CYS 467 HB2 -0.02 0.01 0.01 -0.04 2.97 2.92 2jgnB1 CYS 467 HB3 0.05 0.01 -0.37 -0.04 2.97 2.62 2jgnB1 THR 468 H -0.06 0.63 0.36 -0.55 8.28 8.66 2jgnB1 THR 468 HA -0.09 0.10 0.63 -0.75 4.39 4.27 2jgnB1 THR 468 HB -0.05 0.08 -0.08 -0.04 4.32 4.23 2jgnB1 THR 468 HG23 -0.05 0.07 -0.06 -0.04 1.22 1.14 2jgnB1 SER 469 H -0.09 0.25 0.22 -0.55 8.46 8.28 2jgnB1 SER 469 HA -0.12 0.35 0.93 -0.75 4.49 4.89 2jgnB1 SER 469 HB2 -0.01 -0.02 -0.04 -0.04 3.95 3.84 2jgnB1 SER 469 HB3 -0.05 0.04 -0.20 -0.04 3.93 3.69 2jgnB1 ILE 470 H -0.11 0.72 0.38 -0.55 8.25 8.69 2jgnB1 ILE 470 HA -0.17 0.11 0.76 -0.75 4.18 4.13 2jgnB1 ILE 470 HB -0.07 -0.01 0.10 -0.04 1.89 1.86 2jgnB1 ILE 470 HG12 -0.15 0.06 0.02 -0.04 1.49 1.38 2jgnB1 ILE 470 HG13 -0.06 -0.05 0.07 -0.04 1.21 1.13 2jgnB1 ILE 470 HG23 -0.10 0.01 -0.08 -0.04 0.93 0.72 2jgnB1 ILE 470 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.72 2jgnB1 HIS 471 H -0.31 0.24 0.18 -0.55 8.41 7.97 2jgnB1 HIS 471 HA -0.01 0.27 0.51 -0.75 4.63 4.64 2jgnB1 HIS 471 HB2 -0.01 -0.18 0.22 -0.04 3.26 3.25 2jgnB1 HIS 471 HB3 -0.03 0.14 0.01 -0.04 3.20 3.28 2jgnB1 HIS 471 HD2 -0.03 0.05 -0.22 -0.04 6.97 6.73 2jgnB1 HIS 471 HE1 -0.01 0.10 -0.17 -0.04 7.75 7.63 2jgnB1 GLY 472 H 0.16 0.09 0.17 -0.55 8.43 8.30 2jgnB1 GLY 472 HA2 0.05 0.15 0.34 -0.51 4.01 4.04 2jgnB1 GLY 472 HA3 0.07 -0.00 0.35 -0.51 4.01 3.92 2jgnB1 ASP 473 H 0.61 -0.04 -0.23 -0.55 8.40 8.19 2jgnB1 ASP 473 HA 0.07 0.26 0.82 -0.75 4.63 5.03 2jgnB1 ASP 473 HB2 0.24 -0.08 0.03 -0.04 2.71 2.86 2jgnB1 ASP 473 HB3 0.12 0.04 0.13 -0.04 2.70 2.94 2jgnB1 ARG 474 H -0.12 0.40 -0.22 -0.55 8.46 7.96 2jgnB1 ARG 474 HA -0.11 0.07 0.81 -0.75 4.34 4.35 2jgnB1 ARG 474 HB2 -0.18 0.10 0.16 -0.04 1.90 1.94 2jgnB1 ARG 474 HB3 -0.14 0.01 -0.02 -0.04 1.80 1.61 2jgnB1 ARG 474 HG2 -0.96 -0.15 -0.06 -0.04 1.67 0.46 2jgnB1 ARG 474 HG3 -0.40 -0.01 0.03 -0.04 1.67 1.25 2jgnB1 ARG 474 HD2 -0.16 0.05 -0.00 -0.04 3.22 3.06 2jgnB1 ARG 474 HD3 -0.19 -0.01 -0.02 -0.04 3.22 2.96 2jgnB1 SER 475 H -0.04 0.11 0.17 -0.55 8.46 8.15 2jgnB1 SER 475 HA -0.02 0.14 0.40 -0.75 4.49 4.26 2jgnB1 SER 475 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 2jgnB1 SER 475 HB3 -0.02 0.12 0.19 -0.04 3.93 4.18 2jgnB1 GLN 476 H -0.01 0.17 0.19 -0.55 8.47 8.27 2jgnB1 GLN 476 HA -0.02 0.17 0.39 -0.75 4.36 4.15 2jgnB1 GLN 476 HB2 -0.01 0.05 0.15 -0.04 2.15 2.30 2jgnB1 GLN 476 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 2jgnB1 GLN 476 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 2jgnB1 GLN 476 HG3 -0.01 -0.00 -0.06 -0.04 2.39 2.27 2jgnB1 GLN 476 HE21 -0.01 0.05 0.02 -0.04 6.97 6.98 2jgnB1 GLN 476 HE22 -0.01 -0.08 0.10 -0.04 7.69 7.66 2jgnB1 ARG 477 H -0.02 0.06 -0.07 -0.55 8.46 7.88 2jgnB1 ARG 477 HA -0.02 0.13 0.50 -0.75 4.34 4.20 2jgnB1 ARG 477 HB2 -0.02 -0.09 0.10 -0.04 1.90 1.86 2jgnB1 ARG 477 HB3 -0.01 0.08 -0.02 -0.04 1.80 1.81 2jgnB1 ARG 477 HG2 -0.01 0.07 0.04 -0.04 1.67 1.73 2jgnB1 ARG 477 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.63 2jgnB1 ARG 477 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 2jgnB1 ARG 477 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 2jgnB1 ASP 478 H -0.03 0.01 -0.26 -0.55 8.40 7.58 2jgnB1 ASP 478 HA -0.03 0.06 0.26 -0.75 4.63 4.17 2jgnB1 ASP 478 HB2 -0.06 0.01 0.09 -0.04 2.71 2.71 2jgnB1 ASP 478 HB3 -0.07 0.07 0.03 -0.04 2.70 2.69 2jgnB1 ARG 479 H -0.04 0.55 -0.27 -0.55 8.46 8.15 2jgnB1 ARG 479 HA -0.06 0.05 0.57 -0.75 4.34 4.14 2jgnB1 ARG 479 HB2 -0.03 0.08 0.14 -0.04 1.90 2.05 2jgnB1 ARG 479 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.72 2jgnB1 ARG 479 HG2 -0.08 -0.12 0.09 -0.04 1.67 1.52 2jgnB1 ARG 479 HG3 -0.06 0.20 -0.09 -0.04 1.67 1.69 2jgnB1 ARG 479 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 2jgnB1 ARG 479 HD3 -0.03 -0.07 -0.00 -0.04 3.22 3.08 2jgnB1 GLU 480 H -0.01 0.52 -0.05 -0.55 8.60 8.51 2jgnB1 GLU 480 HA 0.01 0.04 0.46 -0.75 4.29 4.05 2jgnB1 GLU 480 HB2 -0.01 0.06 0.19 -0.04 2.09 2.29 2jgnB1 GLU 480 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.90 2jgnB1 GLU 480 HG2 -0.00 0.00 0.05 -0.04 2.34 2.35 2jgnB1 GLU 480 HG3 -0.01 0.06 0.08 -0.04 2.34 2.43 2jgnB1 GLU 481 H 0.00 0.56 -0.12 -0.55 8.60 8.50 2jgnB1 GLU 481 HA 0.09 0.06 0.55 -0.75 4.29 4.23 2jgnB1 GLU 481 HB2 0.01 -0.02 0.05 -0.04 2.09 2.10 2jgnB1 GLU 481 HB3 0.00 0.06 0.11 -0.04 1.99 2.12 2jgnB1 GLU 481 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 2jgnB1 GLU 481 HG3 0.03 0.01 -0.24 -0.04 2.34 2.10 2jgnB1 ALA 482 H -0.00 0.48 -0.11 -0.55 8.40 8.22 2jgnB1 ALA 482 HA -0.01 0.02 0.42 -0.75 4.34 4.02 2jgnB1 ALA 482 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 2jgnB1 LEU 483 H 0.01 0.51 -0.03 -0.55 8.37 8.31 2jgnB1 LEU 483 HA 0.10 0.05 0.41 -0.75 4.35 4.15 2jgnB1 LEU 483 HB2 0.03 0.22 0.21 -0.04 1.64 2.06 2jgnB1 LEU 483 HB3 0.08 0.06 -0.02 -0.04 1.64 1.71 2jgnB1 LEU 483 HG 0.08 0.03 0.02 -0.04 1.64 1.73 2jgnB1 LEU 483 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2jgnB1 LEU 483 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 2jgnB1 HIS 484 H 0.16 0.37 -0.42 -0.55 8.41 7.97 2jgnB1 HIS 484 HA 0.03 0.02 0.48 -0.75 4.63 4.41 2jgnB1 HIS 484 HB2 0.01 0.05 0.14 -0.04 3.26 3.42 2jgnB1 HIS 484 HB3 0.01 0.13 0.20 -0.04 3.20 3.49 2jgnB1 HIS 484 HD2 -0.00 -0.02 -0.05 -0.04 6.97 6.85 2jgnB1 HIS 484 HE1 -0.00 0.00 -0.00 -0.04 7.75 7.70 2jgnB1 GLN 485 H 0.04 0.54 -0.07 -0.55 8.47 8.44 2jgnB1 GLN 485 HA -0.20 -0.01 0.50 -0.75 4.36 3.90 2jgnB1 GLN 485 HB2 0.01 0.12 0.13 -0.04 2.15 2.37 2jgnB1 GLN 485 HB3 -0.02 -0.06 -0.07 -0.04 2.02 1.82 2jgnB1 GLN 485 HG2 -0.05 -0.06 -0.00 -0.04 2.40 2.25 2jgnB1 GLN 485 HG3 0.01 0.22 0.02 -0.04 2.39 2.61 2jgnB1 GLN 485 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.85 2jgnB1 GLN 485 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 2jgnB1 PHE 486 H 0.16 0.55 -0.22 -0.55 8.34 8.28 2jgnB1 PHE 486 HA -0.05 0.38 0.34 -0.75 4.62 4.53 2jgnB1 PHE 486 HB2 -0.05 -0.03 0.00 -0.04 3.15 3.03 2jgnB1 PHE 486 HB3 -0.03 0.11 0.17 -0.04 3.06 3.26 2jgnB1 PHE 486 HD2 -0.04 0.12 -0.15 -0.04 7.28 7.17 2jgnB1 PHE 486 HE2 -0.05 0.08 -0.15 -0.04 7.38 7.23 2jgnB1 PHE 486 HZ -0.06 -0.05 -0.36 -0.04 7.32 6.81 2jgnB1 ARG 487 H 0.05 0.53 -0.06 -0.55 8.46 8.44 2jgnB1 ARG 487 HA -0.30 0.08 0.22 -0.75 4.34 3.59 2jgnB1 ARG 487 HB2 0.03 0.00 0.15 -0.04 1.90 2.04 2jgnB1 ARG 487 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.68 2jgnB1 ARG 487 HG2 -0.03 0.03 0.02 -0.04 1.67 1.65 2jgnB1 ARG 487 HG3 0.13 0.03 0.05 -0.04 1.67 1.84 2jgnB1 ARG 487 HD2 0.04 -0.01 0.00 -0.04 3.22 3.21 2jgnB1 ARG 487 HD3 0.09 -0.03 -0.00 -0.04 3.22 3.24 2jgnB1 SER 488 H -0.14 0.47 -0.10 -0.55 8.46 8.15 2jgnB1 SER 488 HA -0.09 0.03 0.47 -0.75 4.49 4.15 2jgnB1 SER 488 HB2 -0.13 -0.07 0.13 -0.04 3.95 3.84 2jgnB1 SER 488 HB3 -0.32 0.07 0.16 -0.04 3.93 3.81 2jgnB1 GLY 489 H -0.15 0.37 -0.88 -0.55 8.43 7.22 2jgnB1 GLY 489 HA2 -0.13 0.10 0.20 -0.51 4.01 3.67 2jgnB1 GLY 489 HA3 -0.08 0.05 0.55 -0.51 4.01 4.01 2jgnB1 LYS 490 H -0.09 0.07 -0.35 -0.55 8.42 7.50 2jgnB1 LYS 490 HA -0.04 0.07 0.41 -0.75 4.32 4.01 2jgnB1 LYS 490 HB2 -0.09 -0.02 0.07 -0.04 1.87 1.79 2jgnB1 LYS 490 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.62 2jgnB1 LYS 490 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.34 2jgnB1 LYS 490 HG3 -0.08 0.08 -0.13 -0.04 1.46 1.29 2jgnB1 LYS 490 HD2 -0.15 -0.00 -0.02 -0.04 1.69 1.48 2jgnB1 LYS 490 HD3 -0.06 -0.06 -0.02 -0.04 1.68 1.51 2jgnB1 LYS 490 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2jgnB1 LYS 490 HE3 -0.05 0.09 -0.02 -0.04 2.99 2.96 2jgnB1 SER 491 H -0.01 0.55 -0.37 -0.55 8.46 8.09 2jgnB1 SER 491 HA 0.03 0.14 0.49 -0.75 4.49 4.39 2jgnB1 SER 491 HB2 0.04 -0.09 -0.23 -0.04 3.95 3.63 2jgnB1 SER 491 HB3 0.03 -0.05 -0.30 -0.04 3.93 3.57 2jgnB1 PRO 492 HA 0.02 0.06 0.31 -0.51 4.44 4.31 2jgnB1 PRO 492 HB2 0.07 0.10 -0.07 -0.04 2.28 2.34 2jgnB1 PRO 492 HB3 0.01 0.09 0.04 -0.04 2.02 2.12 2jgnB1 PRO 492 HG2 0.10 0.00 0.07 -0.04 2.03 2.16 2jgnB1 PRO 492 HG3 0.06 0.01 0.04 -0.04 2.03 2.10 2jgnB1 PRO 492 HD2 0.05 0.06 0.09 -0.04 3.68 3.84 2jgnB1 PRO 492 HD3 0.02 0.33 -0.23 -0.04 3.65 3.72 2jgnB1 ILE 493 H 0.11 0.32 -0.14 -0.55 8.25 7.99 2jgnB1 ILE 493 HA 0.13 0.33 1.09 -0.75 4.18 4.97 2jgnB1 ILE 493 HB 0.02 -0.07 0.06 -0.04 1.89 1.86 2jgnB1 ILE 493 HG12 0.02 0.07 -0.02 -0.04 1.49 1.51 2jgnB1 ILE 493 HG13 0.09 0.05 -0.18 -0.04 1.21 1.13 2jgnB1 ILE 493 HG23 -0.08 -0.04 -0.17 -0.04 0.93 0.60 2jgnB1 ILE 493 HD13 -0.13 -0.03 -0.10 -0.04 0.88 0.58 2jgnB1 LEU 494 H -0.18 0.64 0.30 -0.55 8.37 8.59 2jgnB1 LEU 494 HA -0.24 0.13 0.86 -0.75 4.35 4.36 2jgnB1 LEU 494 HB2 -1.14 0.08 -0.07 -0.04 1.64 0.46 2jgnB1 LEU 494 HB3 -1.23 0.02 0.12 -0.04 1.64 0.50 2jgnB1 LEU 494 HG -0.46 -0.05 -0.56 -0.04 1.64 0.53 2jgnB1 LEU 494 HD13 -0.24 -0.00 -0.36 -0.04 0.93 0.29 2jgnB1 LEU 494 HD23 -0.62 0.00 -0.16 -0.04 0.89 0.07 2jgnB1 VAL 495 H -0.17 0.76 0.32 -0.55 8.24 8.60 2jgnB1 VAL 495 HA -0.22 0.19 0.90 -0.75 4.13 4.24 2jgnB1 VAL 495 HB -0.10 -0.01 0.20 -0.04 2.12 2.17 2jgnB1 VAL 495 HG13 -0.12 -0.02 -0.12 -0.04 0.97 0.67 2jgnB1 VAL 495 HG23 -0.12 -0.00 -0.13 -0.04 0.95 0.66 2jgnB1 ALA 496 H -0.25 0.85 0.46 -0.55 8.40 8.92 2jgnB1 ALA 496 HA -0.08 0.21 1.10 -0.75 4.34 4.82 2jgnB1 ALA 496 HB3 -0.28 0.05 -0.10 -0.04 1.41 1.04 2jgnB1 THR 497 H 0.05 0.34 0.27 -0.55 8.28 8.39 2jgnB1 THR 497 HA 0.13 0.31 0.96 -0.75 4.39 5.04 2jgnB1 THR 497 HB 0.05 -0.03 0.06 -0.04 4.32 4.36 2jgnB1 THR 497 HG23 0.03 -0.05 -0.28 -0.04 1.22 0.89 2jgnB1 ALA 498 H 0.08 0.12 0.12 -0.55 8.40 8.17 2jgnB1 ALA 498 HA 0.08 0.14 0.21 -0.75 4.34 4.02 2jgnB1 ALA 498 HB3 -0.03 -0.03 0.06 -0.04 1.41 1.38 2jgnB1 VAL 499 H 0.04 -0.06 -0.15 -0.55 8.24 7.51 2jgnB1 VAL 499 HA 0.02 0.10 0.64 -0.75 4.13 4.13 2jgnB1 VAL 499 HB 0.01 0.01 0.06 -0.04 2.12 2.15 2jgnB1 VAL 499 HG13 0.02 -0.04 0.08 -0.04 0.97 0.99 2jgnB1 VAL 499 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 2jgnB1 ALA 500 H 0.03 0.12 0.05 -0.55 8.40 8.05 2jgnB1 ALA 500 HA 0.02 0.02 0.15 -0.75 4.34 3.77 2jgnB1 ALA 500 HB3 0.01 0.02 -0.02 -0.04 1.41 1.39 2jgnB1 ILE 506 HA 0.10 -0.06 0.21 -0.75 4.18 3.68 2jgnB1 ILE 506 HB 0.08 -0.01 0.13 -0.04 1.89 2.06 2jgnB1 ILE 506 HG12 0.08 0.00 -0.06 -0.04 1.49 1.47 2jgnB1 ILE 506 HG13 0.06 -0.05 0.11 -0.04 1.21 1.29 2jgnB1 ILE 506 HG23 0.14 0.01 -0.21 -0.04 0.93 0.83 2jgnB1 ILE 506 HD13 -0.03 -0.01 -0.67 -0.04 0.88 0.12 2jgnB1 SER 507 H 0.06 0.22 0.15 -0.55 8.46 8.34 2jgnB1 SER 507 HA 0.05 0.23 0.64 -0.75 4.49 4.65 2jgnB1 SER 507 HB2 0.01 0.01 0.15 -0.04 3.95 4.07 2jgnB1 SER 507 HB3 0.02 0.10 -0.10 -0.04 3.93 3.90 2jgnB1 ASN 508 H 0.02 0.31 0.08 -0.55 8.53 8.39 2jgnB1 ASN 508 HA 0.01 0.19 0.11 -0.75 4.76 4.31 2jgnB1 ASN 508 HB2 -0.01 0.16 0.12 -0.04 2.88 3.12 2jgnB1 ASN 508 HB3 -0.01 -0.07 0.10 -0.04 2.79 2.77 2jgnB1 ASN 508 HD21 0.00 -0.09 0.04 -0.04 7.03 6.94 2jgnB1 ASN 508 HD22 0.00 0.48 0.08 -0.04 7.74 8.27 2jgnB1 VAL 509 H 0.05 0.54 -0.00 -0.55 8.24 8.28 2jgnB1 VAL 509 HA -0.00 0.12 0.68 -0.75 4.13 4.17 2jgnB1 VAL 509 HB 0.14 0.06 -0.06 -0.04 2.12 2.21 2jgnB1 VAL 509 HG13 0.19 0.01 -0.22 -0.04 0.97 0.91 2jgnB1 VAL 509 HG23 0.10 0.03 -0.34 -0.04 0.95 0.69 2jgnB1 LYS 510 H 0.03 0.28 0.27 -0.55 8.42 8.44 2jgnB1 LYS 510 HA 0.03 0.04 0.60 -0.75 4.32 4.23 2jgnB1 LYS 510 HB2 0.01 -0.07 0.13 -0.04 1.87 1.90 2jgnB1 LYS 510 HB3 0.06 0.18 0.05 -0.04 1.79 2.03 2jgnB1 LYS 510 HG2 0.03 0.01 -0.13 -0.04 1.46 1.32 2jgnB1 LYS 510 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 2jgnB1 LYS 510 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2jgnB1 LYS 510 HD3 0.02 0.01 -0.12 -0.04 1.68 1.55 2jgnB1 LYS 510 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2jgnB1 LYS 510 HE3 0.01 0.06 -0.05 -0.04 2.99 2.97 2jgnB1 HIS 511 H 0.15 0.39 0.12 -0.55 8.41 8.52 2jgnB1 HIS 511 HA 0.04 0.29 0.93 -0.75 4.63 5.14 2jgnB1 HIS 511 HB2 0.04 0.04 -0.27 -0.04 3.26 3.03 2jgnB1 HIS 511 HB3 0.05 -0.07 0.05 -0.04 3.20 3.19 2jgnB1 HIS 511 HD2 0.06 0.19 -0.07 -0.04 6.97 7.10 2jgnB1 HIS 511 HE1 0.10 -0.02 -0.12 -0.04 7.75 7.66 2jgnB1 VAL 512 H 0.24 0.65 0.41 -0.55 8.24 8.99 2jgnB1 VAL 512 HA 0.02 0.23 1.00 -0.75 4.13 4.63 2jgnB1 VAL 512 HB 0.10 -0.03 0.20 -0.04 2.12 2.35 2jgnB1 VAL 512 HG13 0.21 -0.03 -0.29 -0.04 0.97 0.81 2jgnB1 VAL 512 HG23 0.11 0.05 -0.08 -0.04 0.95 0.99 2jgnB1 ILE 513 H -0.10 0.73 0.31 -0.55 8.25 8.64 2jgnB1 ILE 513 HA -0.11 0.33 0.99 -0.75 4.18 4.63 2jgnB1 ILE 513 HB -0.18 -0.09 0.12 -0.04 1.89 1.70 2jgnB1 ILE 513 HG12 -0.57 0.03 -0.13 -0.04 1.49 0.77 2jgnB1 ILE 513 HG13 -0.64 -0.00 -0.39 -0.04 1.21 0.15 2jgnB1 ILE 513 HG23 -0.35 -0.03 -0.21 -0.04 0.93 0.30 2jgnB1 ILE 513 HD13 -0.22 0.00 -0.15 -0.04 0.88 0.48 2jgnB1 ASN 514 H -0.02 0.68 0.19 -0.55 8.53 8.83 2jgnB1 ASN 514 HA 0.10 0.12 0.93 -0.75 4.76 5.16 2jgnB1 ASN 514 HB2 0.09 -0.08 0.17 -0.04 2.88 3.02 2jgnB1 ASN 514 HB3 0.07 0.02 -0.08 -0.04 2.79 2.76 2jgnB1 ASN 514 HD21 -0.13 0.04 -0.10 -0.04 7.03 6.80 2jgnB1 ASN 514 HD22 0.22 -0.03 -0.14 -0.04 7.74 7.76 2jgnB1 PHE 515 H 0.06 0.42 0.11 -0.55 8.34 8.37 2jgnB1 PHE 515 HA -0.63 0.02 0.42 -0.75 4.62 3.67 2jgnB1 PHE 515 HB2 -0.17 0.03 0.02 -0.04 3.15 2.98 2jgnB1 PHE 515 HB3 -0.07 0.11 0.09 -0.04 3.06 3.15 2jgnB1 PHE 515 HD2 0.04 0.00 -0.14 -0.04 7.28 7.14 2jgnB1 PHE 515 HE2 0.06 0.00 -0.18 -0.04 7.38 7.22 2jgnB1 PHE 515 HZ -0.05 -0.08 -0.13 -0.04 7.32 7.02 2jgnB1 ASP 516 H 0.15 0.49 0.09 -0.55 8.40 8.58 2jgnB1 ASP 516 HA -0.04 0.14 0.67 -0.75 4.63 4.65 2jgnB1 ASP 516 HB2 0.08 -0.06 -0.04 -0.04 2.71 2.64 2jgnB1 ASP 516 HB3 0.00 0.08 -0.01 -0.04 2.70 2.73 2jgnB1 LEU 517 H -0.08 0.09 0.06 -0.55 8.37 7.89 2jgnB1 LEU 517 HA 0.03 0.17 0.69 -0.75 4.35 4.49 2jgnB1 LEU 517 HB2 -0.13 -0.10 0.09 -0.04 1.64 1.46 2jgnB1 LEU 517 HB3 -0.03 0.12 0.01 -0.04 1.64 1.70 2jgnB1 LEU 517 HG 0.06 0.13 -0.08 -0.04 1.64 1.70 2jgnB1 LEU 517 HD13 0.12 -0.04 -0.11 -0.04 0.93 0.87 2jgnB1 LEU 517 HD23 0.20 -0.00 -0.02 -0.04 0.89 1.03 2jgnB1 PRO 518 HA -0.03 0.12 0.60 -0.51 4.44 4.61 2jgnB1 PRO 518 HB2 -0.01 -0.19 0.10 -0.04 2.28 2.13 2jgnB1 PRO 518 HB3 -0.05 0.10 0.05 -0.04 2.02 2.08 2jgnB1 PRO 518 HG2 0.07 0.03 -0.10 -0.04 2.03 1.99 2jgnB1 PRO 518 HG3 0.03 0.07 -0.15 -0.04 2.03 1.94 2jgnB1 PRO 518 HD2 0.11 0.08 0.15 -0.04 3.68 3.99 2jgnB1 PRO 518 HD3 0.02 0.23 0.12 -0.04 3.65 3.99 2jgnB1 SER 519 H -0.03 0.12 0.14 -0.55 8.46 8.14 2jgnB1 SER 519 HA -0.04 0.20 0.73 -0.75 4.49 4.62 2jgnB1 SER 519 HB2 -0.03 0.03 0.08 -0.04 3.95 3.99 2jgnB1 SER 519 HB3 -0.04 0.03 0.08 -0.04 3.93 3.96 2jgnB1 ASP 520 H -0.01 0.06 -0.07 -0.55 8.40 7.84 2jgnB1 ASP 520 HA 0.00 0.24 0.83 -0.75 4.63 4.94 2jgnB1 ASP 520 HB2 -0.01 0.08 0.03 -0.04 2.71 2.77 2jgnB1 ASP 520 HB3 -0.00 -0.12 0.10 -0.04 2.70 2.64 2jgnB1 ILE 521 H 0.02 0.25 0.13 -0.55 8.25 8.10 2jgnB1 ILE 521 HA 0.06 0.11 0.29 -0.75 4.18 3.88 2jgnB1 ILE 521 HB 0.00 0.01 0.06 -0.04 1.89 1.92 2jgnB1 ILE 521 HG12 0.02 0.14 -0.13 -0.04 1.49 1.47 2jgnB1 ILE 521 HG13 0.10 -0.02 -0.06 -0.04 1.21 1.18 2jgnB1 ILE 521 HG23 0.03 0.02 -0.07 -0.04 0.93 0.86 2jgnB1 ILE 521 HD13 -0.13 -0.00 -0.09 -0.04 0.88 0.62 2jgnB1 GLU 522 H 0.03 0.07 -0.19 -0.55 8.60 7.97 2jgnB1 GLU 522 HA 0.06 0.13 0.47 -0.75 4.29 4.19 2jgnB1 GLU 522 HB2 0.01 -0.07 0.03 -0.04 2.09 2.03 2jgnB1 GLU 522 HB3 0.02 0.09 -0.04 -0.04 1.99 2.02 2jgnB1 GLU 522 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 2jgnB1 GLU 522 HG3 0.02 -0.07 0.02 -0.04 2.34 2.27 2jgnB1 GLU 523 H 0.02 0.06 -0.25 -0.55 8.60 7.88 2jgnB1 GLU 523 HA -0.01 0.14 0.56 -0.75 4.29 4.22 2jgnB1 GLU 523 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.07 2jgnB1 GLU 523 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 2jgnB1 GLU 523 HG2 -0.11 0.05 -0.26 -0.04 2.34 1.98 2jgnB1 GLU 523 HG3 -0.12 0.08 0.01 -0.04 2.34 2.27 2jgnB1 TYR 524 H 0.13 0.36 -0.08 -0.55 8.29 8.15 2jgnB1 TYR 524 HA -0.07 0.03 0.44 -0.75 4.56 4.21 2jgnB1 TYR 524 HB2 -0.01 -0.04 0.06 -0.04 3.06 3.04 2jgnB1 TYR 524 HB3 0.00 0.14 0.19 -0.04 2.98 3.27 2jgnB1 TYR 524 HD2 0.01 0.00 -0.09 -0.04 7.15 7.03 2jgnB1 TYR 524 HE2 0.05 0.02 -0.12 -0.04 6.85 6.75 2jgnB1 VAL 525 H 0.16 0.55 -0.15 -0.55 8.24 8.26 2jgnB1 VAL 525 HA -0.06 0.03 0.26 -0.75 4.13 3.60 2jgnB1 VAL 525 HB 0.07 0.06 0.14 -0.04 2.12 2.35 2jgnB1 VAL 525 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.84 2jgnB1 VAL 525 HG23 0.15 0.03 0.01 -0.04 0.95 1.09 2jgnB1 HIS 526 H 0.08 0.39 -0.21 -0.55 8.41 8.12 2jgnB1 HIS 526 HA -0.04 0.05 0.41 -0.75 4.63 4.29 2jgnB1 HIS 526 HB2 -0.04 0.03 0.15 -0.04 3.26 3.37 2jgnB1 HIS 526 HB3 -0.09 0.01 0.07 -0.04 3.20 3.15 2jgnB1 HIS 526 HD2 -0.05 0.03 -0.22 -0.04 6.97 6.68 2jgnB1 HIS 526 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2jgnB1 ARG 527 H -0.13 0.48 -0.21 -0.55 8.46 8.04 2jgnB1 ARG 527 HA -0.14 0.10 0.63 -0.75 4.34 4.17 2jgnB1 ARG 527 HB2 -0.34 0.09 0.18 -0.04 1.90 1.79 2jgnB1 ARG 527 HB3 -0.41 -0.05 -0.03 -0.04 1.80 1.26 2jgnB1 ARG 527 HG2 -1.58 0.02 -0.02 -0.04 1.67 0.05 2jgnB1 ARG 527 HG3 -0.43 0.06 -0.00 -0.04 1.67 1.26 2jgnB1 ARG 527 HD2 -0.31 -0.04 -0.07 -0.04 3.22 2.75 2jgnB1 ARG 527 HD3 -0.81 0.00 -0.04 -0.04 3.22 2.33 2jgnB1 ILE 528 H -0.32 0.52 -0.03 -0.55 8.25 7.88 2jgnB1 ILE 528 HA -0.07 0.03 0.28 -0.75 4.18 3.66 2jgnB1 ILE 528 HB -0.13 0.00 -0.01 -0.04 1.89 1.72 2jgnB1 ILE 528 HG12 -0.39 0.04 -0.00 -0.04 1.49 1.09 2jgnB1 ILE 528 HG13 -0.14 0.16 -0.26 -0.04 1.21 0.93 2jgnB1 ILE 528 HG23 -0.57 -0.00 -0.06 -0.04 0.93 0.26 2jgnB1 ILE 528 HD13 -0.07 -0.04 -0.13 -0.04 0.88 0.61 2jgnB1 GLY 529 H -0.13 0.44 -0.26 -0.55 8.43 7.93 2jgnB1 GLY 529 HA2 -0.06 0.15 0.41 -0.51 4.01 4.00 2jgnB1 GLY 529 HA3 -0.11 -0.04 0.27 -0.51 4.01 3.62 2jgnB1 ARG 530 H -0.03 0.29 -0.77 -0.55 8.46 7.40 2jgnB1 ARG 530 HA -0.01 0.09 0.68 -0.75 4.34 4.35 2jgnB1 ARG 530 HB2 0.12 0.10 0.06 -0.04 1.90 2.14 2jgnB1 ARG 530 HB3 0.08 -0.12 0.03 -0.04 1.80 1.75 2jgnB1 ARG 530 HG2 -0.03 0.01 0.05 -0.04 1.67 1.66 2jgnB1 ARG 530 HG3 -0.01 0.19 0.13 -0.04 1.67 1.94 2jgnB1 ARG 530 HD2 0.33 -0.11 0.03 -0.04 3.22 3.43 2jgnB1 ARG 530 HD3 0.12 0.12 0.07 -0.04 3.22 3.49 2jgnB1 THR 531 H 0.02 0.49 -0.10 -0.55 8.28 8.14 2jgnB1 THR 531 HA 0.05 0.07 1.04 -0.75 4.39 4.80 2jgnB1 THR 531 HB 0.08 -0.13 -0.15 -0.04 4.32 4.08 2jgnB1 THR 531 HG23 0.04 0.06 -0.06 -0.04 1.22 1.21 2jgnB1 GLY 532 H 0.02 0.33 -0.01 -0.55 8.43 8.23 2jgnB1 GLY 532 HA2 0.01 -0.00 0.15 -0.51 4.01 3.66 2jgnB1 GLY 532 HA3 0.01 0.17 0.32 -0.51 4.01 4.00 2jgnB1 ARG 533 H 0.00 0.18 0.02 -0.55 8.46 8.10 2jgnB1 ARG 533 HA 0.00 0.14 0.77 -0.75 4.34 4.50 2jgnB1 ARG 533 HB2 -0.00 0.04 -0.08 -0.04 1.90 1.82 2jgnB1 ARG 533 HB3 -0.00 -0.03 -0.05 -0.04 1.80 1.67 2jgnB1 ARG 533 HG2 -0.00 0.09 0.01 -0.04 1.67 1.72 2jgnB1 ARG 533 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 2jgnB1 ARG 533 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2jgnB1 ARG 533 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.16 2jgnB1 VAL 534 H -0.00 0.11 0.11 -0.55 8.24 7.91 2jgnB1 VAL 534 HA 0.00 0.09 0.52 -0.75 4.13 3.99 2jgnB1 VAL 534 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 2jgnB1 VAL 534 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 2jgnB1 VAL 534 HG23 0.00 0.01 0.09 -0.04 0.95 1.01 2jgnB1 GLY 535 H 0.00 0.19 0.23 -0.55 8.43 8.31 2jgnB1 GLY 535 HA2 0.00 -0.05 0.37 -0.51 4.01 3.81 2jgnB1 GLY 535 HA3 0.00 0.14 0.67 -0.51 4.01 4.31 2jgnB1 ASN 536 H 0.00 0.53 -0.32 -0.55 8.53 8.20 2jgnB1 ASN 536 HA 0.00 0.17 0.65 -0.75 4.76 4.83 2jgnB1 ASN 536 HB2 -0.00 -0.07 0.20 -0.04 2.88 2.97 2jgnB1 ASN 536 HB3 -0.00 -0.00 -0.05 -0.04 2.79 2.70 2jgnB1 ASN 536 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.90 2jgnB1 ASN 536 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.65 2jgnB1 LEU 537 H 0.00 0.15 0.17 -0.55 8.37 8.14 2jgnB1 LEU 537 HA 0.01 0.40 0.91 -0.75 4.35 4.91 2jgnB1 LEU 537 HB2 0.00 -0.07 -0.04 -0.04 1.64 1.50 2jgnB1 LEU 537 HB3 0.00 -0.04 0.16 -0.04 1.64 1.71 2jgnB1 LEU 537 HG 0.01 0.28 -0.11 -0.04 1.64 1.78 2jgnB1 LEU 537 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 2jgnB1 LEU 537 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 2jgnB1 GLY 538 H 0.01 0.65 0.38 -0.55 8.43 8.92 2jgnB1 GLY 538 HA2 0.01 0.18 0.75 -0.51 4.01 4.44 2jgnB1 GLY 538 HA3 0.02 0.13 0.14 -0.51 4.01 3.79 2jgnB1 LEU 539 H 0.04 0.33 0.16 -0.55 8.37 8.35 2jgnB1 LEU 539 HA 0.02 0.19 0.93 -0.75 4.35 4.73 2jgnB1 LEU 539 HB2 -0.09 0.03 -0.05 -0.04 1.64 1.50 2jgnB1 LEU 539 HB3 -0.14 0.13 0.24 -0.04 1.64 1.83 2jgnB1 LEU 539 HG -0.12 -0.07 -0.28 -0.04 1.64 1.13 2jgnB1 LEU 539 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.88 2jgnB1 LEU 539 HD23 -0.60 -0.01 -0.06 -0.04 0.89 0.19 2jgnB1 ALA 540 H 0.09 0.77 0.31 -0.55 8.40 9.02 2jgnB1 ALA 540 HA 0.18 0.28 1.09 -0.75 4.34 5.14 2jgnB1 ALA 540 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 2jgnB1 THR 541 H 0.22 0.71 0.36 -0.55 8.28 9.03 2jgnB1 THR 541 HA 0.23 0.24 0.99 -0.75 4.39 5.10 2jgnB1 THR 541 HB 0.26 -0.05 0.07 -0.04 4.32 4.56 2jgnB1 THR 541 HG23 0.41 -0.00 -0.11 -0.04 1.22 1.47 2jgnB1 SER 542 H 0.25 0.67 0.39 -0.55 8.46 9.22 2jgnB1 SER 542 HA 0.04 0.14 1.01 -0.75 4.49 4.93 2jgnB1 SER 542 HB2 0.26 -0.09 0.02 -0.04 3.95 4.11 2jgnB1 SER 542 HB3 0.22 0.02 -0.03 -0.04 3.93 4.10 2jgnB1 PHE 543 H -0.04 0.78 0.24 -0.55 8.34 8.78 2jgnB1 PHE 543 HA -0.14 0.18 0.87 -0.75 4.62 4.77 2jgnB1 PHE 543 HB2 -0.28 0.19 0.15 -0.04 3.15 3.17 2jgnB1 PHE 543 HB3 -0.40 -0.08 0.01 -0.04 3.06 2.55 2jgnB1 PHE 543 HD2 -0.39 0.03 -0.19 -0.04 7.28 6.68 2jgnB1 PHE 543 HE2 0.17 0.03 -0.13 -0.04 7.38 7.41 2jgnB1 PHE 543 HZ 0.32 0.03 -0.23 -0.04 7.32 7.40 2jgnB1 PHE 544 H -0.13 0.40 0.40 -0.55 8.34 8.45 2jgnB1 PHE 544 HA -0.24 0.08 0.77 -0.75 4.62 4.47 2jgnB1 PHE 544 HB2 0.12 0.06 -0.32 -0.04 3.15 2.96 2jgnB1 PHE 544 HB3 -0.08 -0.02 -0.14 -0.04 3.06 2.77 2jgnB1 PHE 544 HD2 -0.30 -0.03 -0.29 -0.04 7.28 6.63 2jgnB1 PHE 544 HE2 0.16 -0.02 -0.22 -0.04 7.38 7.25 2jgnB1 PHE 544 HZ 0.14 0.01 -0.27 -0.04 7.32 7.16 2jgnB1 ASN 545 H -0.83 0.21 0.17 -0.55 8.53 7.53 2jgnB1 ASN 545 HA -2.62 0.14 0.20 -0.75 4.76 1.71 2jgnB1 ASN 545 HB2 -0.73 -0.14 0.18 -0.04 2.88 2.16 2jgnB1 ASN 545 HB3 -1.03 0.34 -0.07 -0.04 2.79 2.00 2jgnB1 ASN 545 HD21 -0.29 -0.03 0.01 -0.04 7.03 6.68 2jgnB1 ASN 545 HD22 -0.42 0.50 0.07 -0.04 7.74 7.85 2jgnB1 GLU 546 H -0.27 0.19 0.14 -0.55 8.60 8.11 2jgnB1 GLU 546 HA 0.08 0.12 0.25 -0.75 4.29 3.98 2jgnB1 GLU 546 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 2jgnB1 GLU 546 HB3 0.08 0.08 0.11 -0.04 1.99 2.22 2jgnB1 GLU 546 HG2 0.45 -0.11 0.10 -0.04 2.34 2.74 2jgnB1 GLU 546 HG3 0.20 0.04 0.07 -0.04 2.34 2.61 2jgnB1 ARG 547 H -0.25 0.03 -0.27 -0.55 8.46 7.42 2jgnB1 ARG 547 HA -0.12 0.12 0.54 -0.75 4.34 4.12 2jgnB1 ARG 547 HB2 -0.26 -0.01 -0.01 -0.04 1.90 1.59 2jgnB1 ARG 547 HB3 -0.16 0.06 0.08 -0.04 1.80 1.74 2jgnB1 ARG 547 HG2 -0.11 0.05 0.06 -0.04 1.67 1.63 2jgnB1 ARG 547 HG3 -0.16 -0.10 0.05 -0.04 1.67 1.42 2jgnB1 ARG 547 HD2 -0.09 0.00 0.04 -0.04 3.22 3.12 2jgnB1 ARG 547 HD3 -0.14 0.00 0.03 -0.04 3.22 3.07 2jgnB1 ASN 548 H -0.46 0.55 -0.30 -0.55 8.53 7.77 2jgnB1 ASN 548 HA -0.29 0.22 0.79 -0.75 4.76 4.73 2jgnB1 ASN 548 HB2 -2.01 0.05 0.07 -0.04 2.88 0.94 2jgnB1 ASN 548 HB3 -0.69 0.02 0.11 -0.04 2.79 2.19 2jgnB1 ASN 548 HD21 -0.24 -0.03 -0.07 -0.04 7.03 6.65 2jgnB1 ASN 548 HD22 -0.25 0.11 -0.15 -0.04 7.74 7.40 2jgnB1 ILE 549 H -0.11 0.38 -0.15 -0.55 8.25 7.82 2jgnB1 ILE 549 HA 0.18 0.03 0.43 -0.75 4.18 4.07 2jgnB1 ILE 549 HB 0.00 0.04 0.11 -0.04 1.89 2.00 2jgnB1 ILE 549 HG12 0.11 -0.10 0.12 -0.04 1.49 1.57 2jgnB1 ILE 549 HG13 0.07 0.05 0.11 -0.04 1.21 1.40 2jgnB1 ILE 549 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 2jgnB1 ILE 549 HD13 0.14 0.00 0.03 -0.04 0.88 1.02 2jgnB1 ASN 550 H -0.05 0.13 -0.35 -0.55 8.53 7.72 2jgnB1 ASN 550 HA 0.00 0.10 0.33 -0.75 4.76 4.43 2jgnB1 ASN 550 HB2 -0.02 0.03 0.12 -0.04 2.88 2.97 2jgnB1 ASN 550 HB3 -0.02 -0.00 0.10 -0.04 2.79 2.82 2jgnB1 ASN 550 HD21 -0.06 -0.01 0.04 -0.04 7.03 6.96 2jgnB1 ASN 550 HD22 -0.04 -0.01 0.05 -0.04 7.74 7.70 2jgnB1 ILE 551 H -0.00 0.48 -0.30 -0.55 8.25 7.88 2jgnB1 ILE 551 HA 0.01 0.15 0.90 -0.75 4.18 4.49 2jgnB1 ILE 551 HB -0.02 0.07 -0.07 -0.04 1.89 1.82 2jgnB1 ILE 551 HG12 -0.03 -0.13 0.01 -0.04 1.49 1.31 2jgnB1 ILE 551 HG13 -0.01 -0.05 -0.14 -0.04 1.21 0.97 2jgnB1 ILE 551 HG23 0.05 0.06 -0.09 -0.04 0.93 0.90 2jgnB1 ILE 551 HD13 -0.03 0.03 -0.33 -0.04 0.88 0.51 2jgnB1 THR 552 H 0.11 0.56 -0.17 -0.55 8.28 8.24 2jgnB1 THR 552 HA 0.23 0.00 0.17 -0.75 4.39 4.04 2jgnB1 THR 552 HB 0.06 0.08 0.12 -0.04 4.32 4.54 2jgnB1 THR 552 HG23 0.02 -0.02 -0.25 -0.04 1.22 0.92 2jgnB1 LYS 553 H 0.02 0.20 -0.09 -0.55 8.42 8.00 2jgnB1 LYS 553 HA -0.02 0.09 0.36 -0.75 4.32 3.99 2jgnB1 LYS 553 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 2jgnB1 LYS 553 HB3 -0.00 0.04 0.05 -0.04 1.79 1.83 2jgnB1 LYS 553 HG2 -0.03 0.01 0.09 -0.04 1.46 1.49 2jgnB1 LYS 553 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 2jgnB1 LYS 553 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 2jgnB1 LYS 553 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 2jgnB1 LYS 553 HE2 -0.02 0.31 0.14 -0.04 2.99 3.39 2jgnB1 LYS 553 HE3 0.00 -0.06 0.06 -0.04 2.99 2.95 2jgnB1 ASP 554 H 0.00 0.13 -0.17 -0.55 8.40 7.81 2jgnB1 ASP 554 HA -0.01 0.09 0.40 -0.75 4.63 4.37 2jgnB1 ASP 554 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 2jgnB1 ASP 554 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.63 2jgnB1 LEU 555 H -0.02 0.62 -0.13 -0.55 8.37 8.29 2jgnB1 LEU 555 HA -0.16 0.03 0.57 -0.75 4.35 4.03 2jgnB1 LEU 555 HB2 -0.09 -0.00 0.04 -0.04 1.64 1.55 2jgnB1 LEU 555 HB3 -0.02 0.07 0.05 -0.04 1.64 1.70 2jgnB1 LEU 555 HG -0.14 0.01 -0.24 -0.04 1.64 1.23 2jgnB1 LEU 555 HD13 -0.56 -0.01 -0.03 -0.04 0.93 0.30 2jgnB1 LEU 555 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 2jgnB1 LEU 556 H -0.06 0.76 0.04 -0.55 8.37 8.56 2jgnB1 LEU 556 HA -0.12 -0.00 0.47 -0.75 4.35 3.95 2jgnB1 LEU 556 HB2 -0.11 -0.02 0.04 -0.04 1.64 1.50 2jgnB1 LEU 556 HB3 -0.06 0.10 0.15 -0.04 1.64 1.79 2jgnB1 LEU 556 HG -0.06 0.02 -0.35 -0.04 1.64 1.21 2jgnB1 LEU 556 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.68 2jgnB1 LEU 556 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 2jgnB1 ASP 557 H -0.03 0.58 -0.13 -0.55 8.40 8.26 2jgnB1 ASP 557 HA -0.02 0.01 0.34 -0.75 4.63 4.20 2jgnB1 ASP 557 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 2jgnB1 ASP 557 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 2jgnB1 LEU 558 H -0.03 0.39 -0.35 -0.55 8.37 7.83 2jgnB1 LEU 558 HA 0.01 0.01 0.40 -0.75 4.35 4.02 2jgnB1 LEU 558 HB2 0.01 0.05 0.14 -0.04 1.64 1.80 2jgnB1 LEU 558 HB3 -0.01 0.08 0.16 -0.04 1.64 1.83 2jgnB1 LEU 558 HG 0.07 -0.05 0.01 -0.04 1.64 1.63 2jgnB1 LEU 558 HD13 0.17 -0.02 -0.04 -0.04 0.93 1.00 2jgnB1 LEU 558 HD23 0.13 0.00 -0.27 -0.04 0.89 0.71 2jgnB1 LEU 559 H -0.04 0.56 -0.06 -0.55 8.37 8.29 2jgnB1 LEU 559 HA 0.01 0.03 0.45 -0.75 4.35 4.09 2jgnB1 LEU 559 HB2 -0.07 0.07 0.13 -0.04 1.64 1.72 2jgnB1 LEU 559 HB3 -0.05 0.07 -0.12 -0.04 1.64 1.50 2jgnB1 LEU 559 HG -0.06 0.09 0.03 -0.04 1.64 1.67 2jgnB1 LEU 559 HD13 -0.12 -0.00 -0.03 -0.04 0.93 0.73 2jgnB1 LEU 559 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 2jgnB1 VAL 560 H -0.03 0.48 -0.23 -0.55 8.24 7.91 2jgnB1 VAL 560 HA -0.03 0.06 0.30 -0.75 4.13 3.71 2jgnB1 VAL 560 HB -0.03 0.08 0.15 -0.04 2.12 2.28 2jgnB1 VAL 560 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.80 2jgnB1 VAL 560 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.86 2jgnB1 GLU 561 H -0.01 0.54 -0.13 -0.55 8.60 8.46 2jgnB1 GLU 561 HA -0.00 0.03 0.37 -0.75 4.29 3.93 2jgnB1 GLU 561 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 2jgnB1 GLU 561 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 2jgnB1 GLU 561 HG2 -0.00 0.15 0.10 -0.04 2.34 2.55 2jgnB1 GLU 561 HG3 0.00 -0.08 0.01 -0.04 2.34 2.24 2jgnB1 ALA 562 H 0.01 0.42 -0.31 -0.55 8.40 7.97 2jgnB1 ALA 562 HA 0.01 0.05 0.54 -0.75 4.34 4.19 2jgnB1 ALA 562 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 2jgnB1 LYS 563 H -0.00 0.32 -0.65 -0.55 8.42 7.54 2jgnB1 LYS 563 HA -0.01 0.05 0.31 -0.75 4.32 3.92 2jgnB1 LYS 563 HB2 0.00 0.07 0.01 -0.04 1.87 1.91 2jgnB1 LYS 563 HB3 -0.00 -0.09 0.20 -0.04 1.79 1.86 2jgnB1 LYS 563 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 2jgnB1 LYS 563 HG3 0.00 0.10 -0.12 -0.04 1.46 1.40 2jgnB1 LYS 563 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2jgnB1 LYS 563 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.61 2jgnB1 LYS 563 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 2jgnB1 LYS 563 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 2jgnB1 GLN 564 H -0.00 0.50 -0.10 -0.55 8.47 8.33 2jgnB1 GLN 564 HA 0.01 0.10 0.68 -0.75 4.36 4.39 2jgnB1 GLN 564 HB2 0.01 -0.07 0.06 -0.04 2.15 2.10 2jgnB1 GLN 564 HB3 0.02 0.04 0.21 -0.04 2.02 2.24 2jgnB1 GLN 564 HG2 0.02 0.04 -0.17 -0.04 2.40 2.25 2jgnB1 GLN 564 HG3 0.05 -0.06 0.06 -0.04 2.39 2.40 2jgnB1 GLN 564 HE21 0.02 -0.10 0.01 -0.04 6.97 6.86 2jgnB1 GLN 564 HE22 0.02 0.40 -0.05 -0.04 7.69 8.02 2jgnB1 GLU 565 H 0.00 0.14 0.18 -0.55 8.60 8.38 2jgnB1 GLU 565 HA -0.03 0.05 0.43 -0.75 4.29 3.99 2jgnB1 GLU 565 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 2jgnB1 GLU 565 HB3 0.00 -0.00 0.11 -0.04 1.99 2.06 2jgnB1 GLU 565 HG2 -0.03 -0.06 -0.20 -0.04 2.34 2.01 2jgnB1 GLU 565 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 2jgnB1 VAL 566 H -0.08 0.15 0.12 -0.55 8.24 7.89 2jgnB1 VAL 566 HA -0.18 0.22 0.91 -0.75 4.13 4.32 2jgnB1 VAL 566 HB -0.11 -0.04 0.11 -0.04 2.12 2.04 2jgnB1 VAL 566 HG13 -0.19 -0.00 -0.10 -0.04 0.97 0.63 2jgnB1 VAL 566 HG23 -0.08 0.07 -0.20 -0.04 0.95 0.70 2jgnB1 PRO 567 HA -0.31 0.09 0.60 -0.51 4.44 4.30 2jgnB1 PRO 567 HB2 -2.15 -0.27 0.04 -0.04 2.28 -0.14 2jgnB1 PRO 567 HB3 -1.20 0.03 0.11 -0.04 2.02 0.92 2jgnB1 PRO 567 HG2 -0.68 0.04 0.02 -0.04 2.03 1.38 2jgnB1 PRO 567 HG3 -0.21 0.20 0.09 -0.04 2.03 2.07 2jgnB1 PRO 567 HD2 -0.57 0.01 0.19 -0.04 3.68 3.27 2jgnB1 PRO 567 HD3 -0.26 0.40 0.14 -0.04 3.65 3.89 2jgnB1 SER 568 H -0.19 0.22 0.21 -0.55 8.46 8.15 2jgnB1 SER 568 HA -0.14 0.14 0.43 -0.75 4.49 4.17 2jgnB1 SER 568 HB2 -0.05 0.10 0.15 -0.04 3.95 4.10 2jgnB1 SER 568 HB3 -0.02 -0.05 0.11 -0.04 3.93 3.93 2jgnB1 TRP 569 H -0.20 0.10 -0.16 -0.55 7.97 7.16 2jgnB1 TRP 569 HA -0.11 0.11 0.44 -0.75 4.62 4.30 2jgnB1 TRP 569 HB2 -0.28 0.03 -0.01 -0.04 3.23 2.93 2jgnB1 TRP 569 HB3 -0.21 0.04 0.06 -0.04 3.23 3.07 2jgnB1 TRP 569 HD1 -0.06 0.04 0.04 -0.04 7.22 7.20 2jgnB1 TRP 569 HE1 0.09 0.06 0.06 -0.04 10.20 10.37 2jgnB1 TRP 569 HE3 -0.03 -0.01 -0.55 -0.04 7.59 6.96 2jgnB1 TRP 569 HZ2 0.07 0.04 -0.46 -0.04 7.44 7.05 2jgnB1 TRP 569 HZ3 -1.48 0.01 -0.20 -0.04 7.13 5.42 2jgnB1 TRP 569 HH2 -0.54 0.04 -0.25 -0.04 7.19 6.40 2jgnB1 LEU 570 H -1.06 0.15 -0.44 -0.55 8.37 6.48 2jgnB1 LEU 570 HA -0.18 0.02 0.39 -0.75 4.35 3.83 2jgnB1 LEU 570 HB2 -1.54 -0.05 0.03 -0.04 1.64 0.04 2jgnB1 LEU 570 HB3 -0.61 0.18 0.07 -0.04 1.64 1.24 2jgnB1 LEU 570 HG -0.27 0.01 -0.11 -0.04 1.64 1.22 2jgnB1 LEU 570 HD13 -0.36 -0.01 -0.03 -0.04 0.93 0.48 2jgnB1 LEU 570 HD23 -0.32 0.01 -0.10 -0.04 0.89 0.44 2jgnB1 GLU 571 H -0.24 0.37 -0.15 -0.55 8.60 8.03 2jgnB1 GLU 571 HA -0.09 0.05 0.34 -0.75 4.29 3.84 2jgnB1 GLU 571 HB2 -0.07 0.09 0.02 -0.04 2.09 2.09 2jgnB1 GLU 571 HB3 -0.05 -0.01 0.00 -0.04 1.99 1.90 2jgnB1 GLU 571 HG2 -0.11 -0.00 -0.02 -0.04 2.34 2.17 2jgnB1 GLU 571 HG3 -0.18 0.11 0.01 -0.04 2.34 2.23 2jgnB1 ASN 572 H -0.03 0.45 -0.24 -0.55 8.53 8.16 2jgnB1 ASN 572 HA 0.06 0.04 0.43 -0.75 4.76 4.53 2jgnB1 ASN 572 HB2 0.03 0.00 0.07 -0.04 2.88 2.94 2jgnB1 ASN 572 HB3 0.06 0.05 0.13 -0.04 2.79 2.99 2jgnB1 ASN 572 HD21 0.07 -0.01 -0.04 -0.04 7.03 7.01 2jgnB1 ASN 572 HD22 0.06 0.00 0.01 -0.04 7.74 7.76 2jgnB1 MET 573 H 0.06 0.48 -0.15 -0.55 8.47 8.32 2jgnB1 MET 573 HA -0.04 0.05 0.49 -0.75 4.52 4.26 2jgnB1 MET 573 HB2 0.12 0.05 0.08 -0.04 2.15 2.36 2jgnB1 MET 573 HB3 0.11 -0.08 0.02 -0.04 2.03 2.04 2jgnB1 MET 573 HG2 0.12 -0.05 -0.01 -0.04 2.63 2.65 2jgnB1 MET 573 HG3 0.22 0.56 0.15 -0.04 2.56 3.45 2jgnB1 MET 573 HE3 0.25 -0.01 -0.04 -0.04 2.10 2.25 2jgnB1 ALA 574 H -0.05 0.52 -0.19 -0.55 8.40 8.14 2jgnB1 ALA 574 HA -0.12 -0.05 0.47 -0.75 4.34 3.88 2jgnB1 ALA 574 HB3 -0.04 0.00 0.01 -0.04 1.41 1.34 2jgnB1 TYR 575 H 0.06 0.39 -0.39 -0.55 8.29 7.79 2jgnB1 TYR 575 HA 0.01 0.24 0.09 -0.75 4.56 4.14 2jgnB1 TYR 575 HB2 0.01 0.40 0.64 -0.04 3.06 4.07 2jgnB1 TYR 575 HB3 0.01 -0.10 0.11 -0.04 2.98 2.96 2jgnB1 TYR 575 HD2 0.02 0.08 0.01 -0.04 7.15 7.22 2jgnB1 TYR 575 HE2 0.03 -0.08 0.00 -0.04 6.85 6.76