============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 4 0.900 1.026 24.909 82.339 -99.200 -91.000 TYR 8 0.840 13.026 23.569 77.834 -99.200 -91.000 PHE 10 1.000 7.747 29.102 85.390 -99.200 -91.000 TRP 42 1.040 7.199 36.162 73.179 -99.200 -91.000 TRP6 42 1.020 5.805 34.274 72.957 -99.200 -91.000 PHE 54 1.000 -8.259 36.127 73.583 -99.200 -91.000 HIS 56 0.900 -9.934 45.531 68.149 -99.200 -91.000 TYR 73 0.840 -34.680 42.592 73.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ud0A1 ARG 537 HA 0.02 0.04 0.20 -0.75 4.34 3.85 1ud0A1 ARG 537 HB2 -0.03 0.04 0.05 -0.04 1.90 1.92 1ud0A1 ARG 537 HB3 0.03 -0.16 -0.01 -0.04 1.80 1.62 1ud0A1 ARG 537 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 1ud0A1 ARG 537 HG3 -0.00 0.04 0.04 -0.04 1.67 1.71 1ud0A1 ARG 537 HD2 0.00 0.04 -0.01 -0.04 3.22 3.22 1ud0A1 ARG 537 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 1ud0A1 GLY 538 H 0.09 -0.09 -0.01 -0.55 8.43 7.87 1ud0A1 GLY 538 HA2 0.04 0.09 0.40 -0.51 4.01 4.03 1ud0A1 GLY 538 HA3 0.05 0.13 0.60 -0.51 4.01 4.27 1ud0A1 SER 539 H 0.07 0.21 0.04 -0.55 8.46 8.23 1ud0A1 SER 539 HA 0.10 0.13 0.44 -0.75 4.49 4.41 1ud0A1 SER 539 HB2 0.06 0.02 0.12 -0.04 3.95 4.11 1ud0A1 SER 539 HB3 0.08 0.03 0.10 -0.04 3.93 4.09 1ud0A1 HIS 540 H 0.14 -0.22 -0.53 -0.55 8.41 7.25 1ud0A1 HIS 540 HA -0.02 0.16 0.57 -0.75 4.63 4.58 1ud0A1 HIS 540 HB2 0.01 -0.03 0.04 -0.04 3.26 3.25 1ud0A1 HIS 540 HB3 0.01 0.17 0.10 -0.04 3.20 3.44 1ud0A1 HIS 540 HD2 0.03 0.03 0.03 -0.04 6.97 7.01 1ud0A1 HIS 540 HE1 0.05 0.01 0.00 -0.04 7.75 7.77 1ud0A1 LEU 542 HA -0.08 -0.05 0.33 -0.75 4.35 3.79 1ud0A1 LEU 542 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 1ud0A1 LEU 542 HB3 0.02 -0.09 -0.01 -0.04 1.64 1.53 1ud0A1 LEU 542 HG 0.01 0.02 -0.33 -0.04 1.64 1.29 1ud0A1 LEU 542 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 1ud0A1 LEU 542 HD23 0.10 -0.00 -0.04 -0.04 0.89 0.91 1ud0A1 GLU 543 H -0.06 0.29 -0.64 -0.55 8.60 7.64 1ud0A1 GLU 543 HA -0.24 -0.03 0.31 -0.75 4.29 3.58 1ud0A1 GLU 543 HB2 -0.16 0.12 0.19 -0.04 2.09 2.21 1ud0A1 GLU 543 HB3 -0.31 0.01 0.21 -0.04 1.99 1.86 1ud0A1 GLU 543 HG2 -1.44 -0.03 -0.22 -0.04 2.34 0.61 1ud0A1 GLU 543 HG3 -0.63 -0.05 0.05 -0.04 2.34 1.68 1ud0A1 SER 544 H -0.27 1.09 0.16 -0.55 8.46 8.90 1ud0A1 SER 544 HA -0.17 -0.03 0.38 -0.75 4.49 3.92 1ud0A1 SER 544 HB2 -0.26 0.03 0.13 -0.04 3.95 3.81 1ud0A1 SER 544 HB3 -0.05 -0.06 -0.02 -0.04 3.93 3.77 1ud0A1 TYR 545 H 0.08 0.19 -0.24 -0.55 8.29 7.77 1ud0A1 TYR 545 HA -0.01 -0.04 0.36 -0.75 4.56 4.11 1ud0A1 TYR 545 HB2 -0.03 -0.04 0.09 -0.04 3.06 3.04 1ud0A1 TYR 545 HB3 -0.05 0.30 0.21 -0.04 2.98 3.39 1ud0A1 TYR 545 HD2 -0.02 0.02 -0.11 -0.04 7.15 7.00 1ud0A1 TYR 545 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 1ud0A1 ALA 546 H 0.18 0.55 -0.04 -0.55 8.40 8.54 1ud0A1 ALA 546 HA 0.16 -0.06 0.35 -0.75 4.34 4.03 1ud0A1 ALA 546 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1ud0A1 PHE 547 H -0.05 0.59 -0.12 -0.55 8.34 8.20 1ud0A1 PHE 547 HA -0.00 -0.06 0.42 -0.75 4.62 4.22 1ud0A1 PHE 547 HB2 -0.02 0.23 0.20 -0.04 3.15 3.51 1ud0A1 PHE 547 HB3 -0.02 -0.10 -0.00 -0.04 3.06 2.90 1ud0A1 PHE 547 HD2 -0.01 -0.02 -0.02 -0.04 7.28 7.18 1ud0A1 PHE 547 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.27 1ud0A1 PHE 547 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1ud0A1 ASN 548 H 0.05 0.61 -0.11 -0.55 8.53 8.54 1ud0A1 ASN 548 HA 0.01 -0.00 0.42 -0.75 4.76 4.43 1ud0A1 ASN 548 HB2 -0.13 0.13 0.20 -0.04 2.88 3.04 1ud0A1 ASN 548 HB3 -0.06 -0.12 0.12 -0.04 2.79 2.68 1ud0A1 ASN 548 HD21 0.03 -0.08 -0.13 -0.04 7.03 6.81 1ud0A1 ASN 548 HD22 -0.01 -0.05 -0.10 -0.04 7.74 7.54 1ud0A1 LYS 550 HA 0.01 -0.13 0.31 -0.75 4.32 3.75 1ud0A1 LYS 550 HB2 0.05 0.24 0.09 -0.04 1.87 2.21 1ud0A1 LYS 550 HB3 0.02 -0.07 -0.03 -0.04 1.79 1.66 1ud0A1 LYS 550 HG2 0.04 -0.14 0.11 -0.04 1.46 1.43 1ud0A1 LYS 550 HG3 0.07 0.23 0.12 -0.04 1.46 1.84 1ud0A1 LYS 550 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.69 1ud0A1 LYS 550 HD3 0.13 0.03 -0.02 -0.04 1.68 1.79 1ud0A1 LYS 550 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1ud0A1 LYS 550 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 1ud0A1 ALA 551 H 0.00 0.45 -1.27 -0.55 8.40 7.03 1ud0A1 ALA 551 HA -0.01 -0.03 0.35 -0.75 4.34 3.89 1ud0A1 ALA 551 HB3 -0.01 0.11 0.11 -0.04 1.41 1.58 1ud0A1 THR 552 H -0.03 0.24 0.25 -0.55 8.28 8.19 1ud0A1 THR 552 HA -0.02 0.10 0.75 -0.75 4.39 4.47 1ud0A1 THR 552 HB -0.04 -0.05 0.14 -0.04 4.32 4.33 1ud0A1 THR 552 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.02 1ud0A1 VAL 553 H -0.02 0.15 0.06 -0.55 8.24 7.88 1ud0A1 VAL 553 HA -0.01 -0.01 0.28 -0.75 4.13 3.63 1ud0A1 VAL 553 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 1ud0A1 VAL 553 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.98 1ud0A1 VAL 553 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1ud0A1 GLU 554 H -0.01 0.22 -1.04 -0.55 8.60 7.22 1ud0A1 GLU 554 HA -0.01 0.11 0.78 -0.75 4.29 4.42 1ud0A1 GLU 554 HB2 -0.01 0.14 -0.03 -0.04 2.09 2.15 1ud0A1 GLU 554 HB3 -0.01 -0.11 0.06 -0.04 1.99 1.89 1ud0A1 GLU 554 HG2 -0.00 -0.07 -0.08 -0.04 2.34 2.15 1ud0A1 GLU 554 HG3 -0.00 0.13 -0.03 -0.04 2.34 2.39 1ud0A1 ASP 555 H -0.01 1.12 0.14 -0.55 8.40 9.10 1ud0A1 ASP 555 HA -0.01 0.03 0.55 -0.75 4.63 4.45 1ud0A1 ASP 555 HB2 -0.01 0.21 0.28 -0.04 2.71 3.15 1ud0A1 ASP 555 HB3 -0.01 -0.04 0.19 -0.04 2.70 2.80 1ud0A1 GLU 556 H -0.01 0.18 0.23 -0.55 8.60 8.45 1ud0A1 GLU 556 HA -0.01 0.11 0.32 -0.75 4.29 3.97 1ud0A1 GLU 556 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1ud0A1 GLU 556 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.03 1ud0A1 GLU 556 HG2 -0.01 0.08 0.14 -0.04 2.34 2.52 1ud0A1 GLU 556 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.37 1ud0A1 LYS 557 H -0.01 0.03 -0.71 -0.55 8.42 7.18 1ud0A1 LYS 557 HA -0.00 0.05 0.38 -0.75 4.32 4.00 1ud0A1 LYS 557 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.86 1ud0A1 LYS 557 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.78 1ud0A1 LYS 557 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.40 1ud0A1 LYS 557 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.37 1ud0A1 LYS 557 HD2 -0.00 -0.00 0.06 -0.04 1.69 1.70 1ud0A1 LYS 557 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1ud0A1 LYS 557 HE2 -0.00 0.01 0.00 -0.04 2.99 2.95 1ud0A1 LYS 557 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1ud0A1 LEU 558 H -0.01 0.66 -0.22 -0.55 8.37 8.26 1ud0A1 LEU 558 HA -0.00 0.09 0.91 -0.75 4.35 4.60 1ud0A1 LEU 558 HB2 -0.01 0.24 0.01 -0.04 1.64 1.84 1ud0A1 LEU 558 HB3 -0.00 -0.22 0.15 -0.04 1.64 1.52 1ud0A1 LEU 558 HG -0.00 0.01 -0.16 -0.04 1.64 1.44 1ud0A1 LEU 558 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.68 1ud0A1 LEU 558 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 1ud0A1 GLN 559 H -0.00 0.52 -0.42 -0.55 8.47 8.02 1ud0A1 GLN 559 HA -0.00 0.07 0.31 -0.75 4.36 3.98 1ud0A1 GLN 559 HB2 -0.00 -0.00 0.10 -0.04 2.15 2.21 1ud0A1 GLN 559 HB3 -0.00 -0.02 -0.04 -0.04 2.02 1.92 1ud0A1 GLN 559 HG2 -0.00 -0.02 0.10 -0.04 2.40 2.43 1ud0A1 GLN 559 HG3 -0.00 0.20 0.18 -0.04 2.39 2.73 1ud0A1 GLN 559 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 1ud0A1 GLN 559 HE22 -0.00 0.00 0.04 -0.04 7.69 7.69 1ud0A1 GLY 560 H -0.00 -0.12 -0.40 -0.55 8.43 7.36 1ud0A1 GLY 560 HA2 -0.00 0.21 0.77 -0.51 4.01 4.48 1ud0A1 GLY 560 HA3 -0.00 -0.02 0.24 -0.51 4.01 3.71 1ud0A1 LYS 561 H -0.00 -0.10 -0.11 -0.55 8.42 7.66 1ud0A1 LYS 561 HA -0.00 0.09 0.47 -0.75 4.32 4.13 1ud0A1 LYS 561 HB2 -0.00 0.04 0.17 -0.04 1.87 2.04 1ud0A1 LYS 561 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1ud0A1 LYS 561 HG2 -0.00 -0.01 0.07 -0.04 1.46 1.48 1ud0A1 LYS 561 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 1ud0A1 LYS 561 HD2 -0.00 -0.01 -0.11 -0.04 1.69 1.53 1ud0A1 LYS 561 HD3 -0.00 0.01 0.08 -0.04 1.68 1.73 1ud0A1 LYS 561 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1ud0A1 LYS 561 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 1ud0A1 ILE 562 H -0.00 0.33 -0.13 -0.55 8.25 7.90 1ud0A1 ILE 562 HA -0.00 0.14 0.85 -0.75 4.18 4.42 1ud0A1 ILE 562 HB -0.00 -0.03 -0.02 -0.04 1.89 1.80 1ud0A1 ILE 562 HG12 -0.00 0.05 -0.25 -0.04 1.49 1.24 1ud0A1 ILE 562 HG13 -0.00 -0.03 0.02 -0.04 1.21 1.15 1ud0A1 ILE 562 HG23 -0.00 0.08 -0.07 -0.04 0.93 0.89 1ud0A1 ILE 562 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.76 1ud0A1 ASN 563 H -0.00 0.13 0.11 -0.55 8.53 8.22 1ud0A1 ASN 563 HA 0.00 0.11 0.37 -0.75 4.76 4.48 1ud0A1 ASN 563 HB2 0.00 0.13 0.16 -0.04 2.88 3.13 1ud0A1 ASN 563 HB3 0.00 -0.03 0.20 -0.04 2.79 2.92 1ud0A1 ASN 563 HD21 0.00 0.08 -0.02 -0.04 7.03 7.05 1ud0A1 ASN 563 HD22 0.00 0.08 0.00 -0.04 7.74 7.78 1ud0A1 ASP 564 H 0.00 0.22 0.25 -0.55 8.40 8.32 1ud0A1 ASP 564 HA 0.00 0.16 0.42 -0.75 4.63 4.45 1ud0A1 ASP 564 HB2 0.00 0.12 0.20 -0.04 2.71 2.99 1ud0A1 ASP 564 HB3 0.00 -0.06 0.09 -0.04 2.70 2.69 1ud0A1 GLU 565 H 0.00 0.02 -0.36 -0.55 8.60 7.71 1ud0A1 GLU 565 HA 0.00 0.13 0.50 -0.75 4.29 4.16 1ud0A1 GLU 565 HB2 0.00 0.02 0.07 -0.04 2.09 2.13 1ud0A1 GLU 565 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 1ud0A1 GLU 565 HG2 0.00 0.02 0.07 -0.04 2.34 2.39 1ud0A1 GLU 565 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1ud0A1 ASP 566 H 0.00 0.17 -0.27 -0.55 8.40 7.76 1ud0A1 ASP 566 HA 0.00 0.03 0.43 -0.75 4.63 4.33 1ud0A1 ASP 566 HB2 0.00 0.14 0.17 -0.04 2.71 2.98 1ud0A1 ASP 566 HB3 0.00 0.01 -0.09 -0.04 2.70 2.59 1ud0A1 LYS 567 H 0.00 0.45 -0.14 -0.55 8.42 8.18 1ud0A1 LYS 567 HA 0.00 -0.01 0.30 -0.75 4.32 3.85 1ud0A1 LYS 567 HB2 0.00 0.07 0.07 -0.04 1.87 1.97 1ud0A1 LYS 567 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 1ud0A1 LYS 567 HG2 0.00 -0.08 -0.11 -0.04 1.46 1.23 1ud0A1 LYS 567 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 1ud0A1 LYS 567 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1ud0A1 LYS 567 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1ud0A1 LYS 567 HE2 -0.00 -0.09 -0.06 -0.04 2.99 2.80 1ud0A1 LYS 567 HE3 -0.00 0.37 -0.04 -0.04 2.99 3.27 1ud0A1 GLN 568 H 0.00 0.21 -0.59 -0.55 8.47 7.55 1ud0A1 GLN 568 HA 0.01 -0.02 0.29 -0.75 4.36 3.88 1ud0A1 GLN 568 HB2 0.01 0.08 0.11 -0.04 2.15 2.30 1ud0A1 GLN 568 HB3 0.01 -0.07 0.20 -0.04 2.02 2.11 1ud0A1 GLN 568 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.36 1ud0A1 GLN 568 HG3 0.01 -0.07 -0.03 -0.04 2.39 2.26 1ud0A1 GLN 568 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1ud0A1 GLN 568 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1ud0A1 LYS 569 H 0.01 0.22 0.04 -0.55 8.42 8.13 1ud0A1 LYS 569 HA 0.01 -0.06 0.32 -0.75 4.32 3.84 1ud0A1 LYS 569 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 1ud0A1 LYS 569 HB3 0.01 -0.03 0.06 -0.04 1.79 1.78 1ud0A1 LYS 569 HG2 0.01 -0.03 0.09 -0.04 1.46 1.48 1ud0A1 LYS 569 HG3 0.01 0.14 0.16 -0.04 1.46 1.73 1ud0A1 LYS 569 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1ud0A1 LYS 569 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 1ud0A1 LYS 569 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 1ud0A1 LYS 569 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1ud0A1 ILE 570 H 0.01 0.39 -0.52 -0.55 8.25 7.59 1ud0A1 ILE 570 HA 0.03 0.04 0.61 -0.75 4.18 4.09 1ud0A1 ILE 570 HB 0.01 0.07 0.21 -0.04 1.89 2.13 1ud0A1 ILE 570 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 1ud0A1 ILE 570 HG13 0.02 -0.00 -0.02 -0.04 1.21 1.17 1ud0A1 ILE 570 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 1ud0A1 ILE 570 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.69 1ud0A1 LEU 571 H 0.02 0.25 0.20 -0.55 8.37 8.29 1ud0A1 LEU 571 HA 0.03 0.02 0.39 -0.75 4.35 4.04 1ud0A1 LEU 571 HB2 0.02 0.00 0.20 -0.04 1.64 1.81 1ud0A1 LEU 571 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 1ud0A1 LEU 571 HG 0.01 0.16 0.13 -0.04 1.64 1.90 1ud0A1 LEU 571 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 1ud0A1 LEU 571 HD23 0.01 -0.01 0.04 -0.04 0.89 0.90 1ud0A1 ASP 572 H 0.02 0.33 -0.12 -0.55 8.40 8.09 1ud0A1 ASP 572 HA 0.03 -0.05 0.38 -0.75 4.63 4.23 1ud0A1 ASP 572 HB2 0.02 0.10 -0.03 -0.04 2.71 2.76 1ud0A1 ASP 572 HB3 0.02 -0.03 0.02 -0.04 2.70 2.66 1ud0A1 LYS 573 H 0.02 0.29 -0.01 -0.55 8.42 8.18 1ud0A1 LYS 573 HA 0.02 -0.13 0.34 -0.75 4.32 3.80 1ud0A1 LYS 573 HB2 0.02 0.07 0.28 -0.04 1.87 2.19 1ud0A1 LYS 573 HB3 0.03 0.08 0.25 -0.04 1.79 2.11 1ud0A1 LYS 573 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 1ud0A1 LYS 573 HG3 0.01 -0.05 -0.06 -0.04 1.46 1.32 1ud0A1 LYS 573 HD2 -0.00 -0.07 0.11 -0.04 1.69 1.68 1ud0A1 LYS 573 HD3 -0.00 0.01 0.08 -0.04 1.68 1.72 1ud0A1 LYS 573 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1ud0A1 LYS 573 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 1ud0A1 CYS 574 H 0.05 0.68 -0.42 -0.55 8.50 8.25 1ud0A1 CYS 574 HA 0.07 -0.05 0.49 -0.75 4.58 4.34 1ud0A1 CYS 574 HB2 0.06 0.14 0.08 -0.04 2.97 3.22 1ud0A1 CYS 574 HB3 0.09 -0.02 -0.02 -0.04 2.97 2.98 1ud0A1 ASN 575 H 0.06 0.87 0.24 -0.55 8.53 9.16 1ud0A1 ASN 575 HA 0.10 -0.06 0.46 -0.75 4.76 4.50 1ud0A1 ASN 575 HB2 0.05 0.16 0.23 -0.04 2.88 3.28 1ud0A1 ASN 575 HB3 0.06 -0.12 0.04 -0.04 2.79 2.73 1ud0A1 ASN 575 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.91 1ud0A1 ASN 575 HD22 0.04 -0.05 -0.07 -0.04 7.74 7.61 1ud0A1 GLU 576 H 0.06 0.60 -0.21 -0.55 8.60 8.50 1ud0A1 GLU 576 HA 0.08 -0.05 0.33 -0.75 4.29 3.90 1ud0A1 GLU 576 HB2 0.04 -0.02 0.03 -0.04 2.09 2.10 1ud0A1 GLU 576 HB3 0.04 0.25 0.16 -0.04 1.99 2.39 1ud0A1 GLU 576 HG2 0.06 -0.04 -0.05 -0.04 2.34 2.27 1ud0A1 GLU 576 HG3 0.04 -0.05 0.01 -0.04 2.34 2.31 1ud0A1 ILE 577 H 0.07 0.51 -0.17 -0.55 8.25 8.11 1ud0A1 ILE 577 HA 0.20 -0.03 0.43 -0.75 4.18 4.03 1ud0A1 ILE 577 HB 0.05 0.18 0.20 -0.04 1.89 2.28 1ud0A1 ILE 577 HG12 -0.06 -0.01 0.01 -0.04 1.49 1.39 1ud0A1 ILE 577 HG13 -0.09 -0.05 0.02 -0.04 1.21 1.04 1ud0A1 ILE 577 HG23 0.08 -0.02 -0.26 -0.04 0.93 0.69 1ud0A1 ILE 577 HD13 -0.08 0.02 -0.03 -0.04 0.88 0.75 1ud0A1 ILE 578 H 0.10 0.63 -0.01 -0.55 8.25 8.42 1ud0A1 ILE 578 HA 0.06 -0.02 0.41 -0.75 4.18 3.87 1ud0A1 ILE 578 HB 0.12 0.01 0.28 -0.04 1.89 2.26 1ud0A1 ILE 578 HG12 0.12 0.38 -0.10 -0.04 1.49 1.85 1ud0A1 ILE 578 HG13 0.21 -0.05 -0.06 -0.04 1.21 1.27 1ud0A1 ILE 578 HG23 0.20 -0.03 -0.03 -0.04 0.93 1.04 1ud0A1 ILE 578 HD13 0.06 -0.04 -0.05 -0.04 0.88 0.81 1ud0A1 SER 579 H 0.10 0.75 0.06 -0.55 8.46 8.82 1ud0A1 SER 579 HA 0.04 -0.07 0.38 -0.75 4.49 4.09 1ud0A1 SER 579 HB2 0.06 -0.03 0.10 -0.04 3.95 4.03 1ud0A1 SER 579 HB3 0.09 0.17 0.14 -0.04 3.93 4.28 1ud0A1 TRP 580 H 0.26 0.76 -0.12 -0.55 7.97 8.33 1ud0A1 TRP 580 HA -0.01 -0.08 0.32 -0.75 4.62 4.10 1ud0A1 TRP 580 HB2 -0.01 0.05 0.13 -0.04 3.23 3.36 1ud0A1 TRP 580 HB3 -0.01 0.08 0.16 -0.04 3.23 3.42 1ud0A1 TRP 580 HD1 -0.01 -0.01 0.05 -0.04 7.22 7.21 1ud0A1 TRP 580 HE1 -0.02 -0.02 0.03 -0.04 10.20 10.16 1ud0A1 TRP 580 HE3 -0.02 0.15 -0.25 -0.04 7.59 7.43 1ud0A1 TRP 580 HZ2 -0.02 -0.01 0.02 -0.04 7.44 7.39 1ud0A1 TRP 580 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.02 1ud0A1 TRP 580 HH2 -0.02 -0.01 0.00 -0.04 7.19 7.12 1ud0A1 LEU 581 H 0.09 0.71 -0.44 -0.55 8.37 8.18 1ud0A1 LEU 581 HA -0.49 0.04 0.80 -0.75 4.35 3.94 1ud0A1 LEU 581 HB2 0.02 0.24 0.33 -0.04 1.64 2.20 1ud0A1 LEU 581 HB3 -0.03 -0.10 0.06 -0.04 1.64 1.52 1ud0A1 LEU 581 HG 0.29 0.16 0.03 -0.04 1.64 2.08 1ud0A1 LEU 581 HD13 0.01 -0.03 0.09 -0.04 0.93 0.96 1ud0A1 LEU 581 HD23 0.25 -0.03 0.04 -0.04 0.89 1.11 1ud0A1 ASP 582 H -0.04 0.48 0.22 -0.55 8.40 8.51 1ud0A1 ASP 582 HA -0.06 -0.02 0.41 -0.75 4.63 4.20 1ud0A1 ASP 582 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 1ud0A1 ASP 582 HB3 -0.03 0.10 0.19 -0.04 2.70 2.92 1ud0A1 LYS 583 H -0.17 0.74 -0.27 -0.55 8.42 8.17 1ud0A1 LYS 583 HA -0.13 0.02 0.52 -0.75 4.32 3.98 1ud0A1 LYS 583 HB2 -0.17 0.21 0.01 -0.04 1.87 1.88 1ud0A1 LYS 583 HB3 -0.22 -0.00 -0.08 -0.04 1.79 1.45 1ud0A1 LYS 583 HG2 -0.05 -0.00 -0.04 -0.04 1.46 1.32 1ud0A1 LYS 583 HG3 -0.08 -0.03 0.01 -0.04 1.46 1.32 1ud0A1 LYS 583 HD2 -0.07 -0.03 -0.13 -0.04 1.69 1.42 1ud0A1 LYS 583 HD3 -0.04 0.03 -0.04 -0.04 1.68 1.59 1ud0A1 LYS 583 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1ud0A1 LYS 583 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1ud0A1 ASN 584 H -0.62 0.42 -0.13 -0.55 8.53 7.65 1ud0A1 ASN 584 HA -0.37 -0.01 0.51 -0.75 4.76 4.13 1ud0A1 ASN 584 HB2 -1.04 -0.02 0.19 -0.04 2.88 1.97 1ud0A1 ASN 584 HB3 -1.22 0.24 0.37 -0.04 2.79 2.14 1ud0A1 ASN 584 HD21 -0.08 -0.03 -0.00 -0.04 7.03 6.88 1ud0A1 ASN 584 HD22 -0.19 0.01 0.05 -0.04 7.74 7.57 1ud0A1 GLN 585 H -0.27 1.01 -0.03 -0.55 8.47 8.64 1ud0A1 GLN 585 HA -0.15 0.00 0.46 -0.75 4.36 3.92 1ud0A1 GLN 585 HB2 -0.10 -0.02 0.04 -0.04 2.15 2.03 1ud0A1 GLN 585 HB3 -0.10 0.10 0.06 -0.04 2.02 2.04 1ud0A1 GLN 585 HG2 -0.04 0.01 -0.20 -0.04 2.40 2.12 1ud0A1 GLN 585 HG3 -0.03 -0.06 0.04 -0.04 2.39 2.31 1ud0A1 GLN 585 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.94 1ud0A1 GLN 585 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65 1ud0A1 THR 586 H -0.15 0.45 -0.26 -0.55 8.28 7.77 1ud0A1 THR 586 HA -0.09 0.00 0.46 -0.75 4.39 4.01 1ud0A1 THR 586 HB -0.08 0.25 0.22 -0.04 4.32 4.68 1ud0A1 THR 586 HG23 -0.09 0.08 -0.00 -0.04 1.22 1.16 1ud0A1 ALA 587 H -0.18 0.53 -0.12 -0.55 8.40 8.09 1ud0A1 ALA 587 HA -0.13 0.01 0.41 -0.75 4.34 3.88 1ud0A1 ALA 587 HB3 -0.15 0.02 0.12 -0.04 1.41 1.36 1ud0A1 GLU 588 H -0.24 0.51 -0.34 -0.55 8.60 7.98 1ud0A1 GLU 588 HA -0.43 -0.02 0.44 -0.75 4.29 3.53 1ud0A1 GLU 588 HB2 -0.29 0.35 0.27 -0.04 2.09 2.39 1ud0A1 GLU 588 HB3 -0.76 -0.08 -0.01 -0.04 1.99 1.11 1ud0A1 GLU 588 HG2 -0.20 0.12 0.09 -0.04 2.34 2.30 1ud0A1 GLU 588 HG3 -0.12 -0.05 0.04 -0.04 2.34 2.16 1ud0A1 LYS 589 H -0.29 0.50 -0.03 -0.55 8.42 8.03 1ud0A1 LYS 589 HA -0.11 -0.03 0.36 -0.75 4.32 3.78 1ud0A1 LYS 589 HB2 -0.09 0.25 0.17 -0.04 1.87 2.16 1ud0A1 LYS 589 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.71 1ud0A1 LYS 589 HG2 0.12 -0.06 0.10 -0.04 1.46 1.57 1ud0A1 LYS 589 HG3 -0.01 0.09 0.10 -0.04 1.46 1.61 1ud0A1 LYS 589 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 1ud0A1 LYS 589 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 1ud0A1 LYS 589 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1ud0A1 LYS 589 HE3 0.05 -0.03 0.03 -0.04 2.99 3.00 1ud0A1 GLU 590 H -0.20 0.35 -0.85 -0.55 8.60 7.36 1ud0A1 GLU 590 HA -0.01 0.05 0.64 -0.75 4.29 4.22 1ud0A1 GLU 590 HB2 -0.10 0.22 0.18 -0.04 2.09 2.35 1ud0A1 GLU 590 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 1ud0A1 GLU 590 HG2 -0.03 -0.05 -0.04 -0.04 2.34 2.18 1ud0A1 GLU 590 HG3 -0.08 0.19 0.02 -0.04 2.34 2.43 1ud0A1 GLU 591 H -0.19 0.46 0.20 -0.55 8.60 8.52 1ud0A1 GLU 591 HA -0.05 0.02 0.42 -0.75 4.29 3.92 1ud0A1 GLU 591 HB2 -0.16 0.07 0.12 -0.04 2.09 2.08 1ud0A1 GLU 591 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.99 1ud0A1 GLU 591 HG2 -0.14 -0.04 0.09 -0.04 2.34 2.21 1ud0A1 GLU 591 HG3 -0.17 0.12 0.11 -0.04 2.34 2.36 1ud0A1 PHE 592 H -0.12 0.43 -0.59 -0.55 8.34 7.51 1ud0A1 PHE 592 HA 0.02 0.06 0.49 -0.75 4.62 4.44 1ud0A1 PHE 592 HB2 0.01 0.20 0.13 -0.04 3.15 3.45 1ud0A1 PHE 592 HB3 0.01 -0.04 -0.01 -0.04 3.06 2.97 1ud0A1 PHE 592 HD2 0.00 -0.01 -0.08 -0.04 7.28 7.14 1ud0A1 PHE 592 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.27 1ud0A1 PHE 592 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 1ud0A1 GLU 593 H 0.16 0.63 0.09 -0.55 8.60 8.93 1ud0A1 GLU 593 HA 0.09 -0.04 0.46 -0.75 4.29 4.05 1ud0A1 GLU 593 HB2 0.06 0.10 0.24 -0.04 2.09 2.46 1ud0A1 GLU 593 HB3 0.05 -0.06 0.17 -0.04 1.99 2.11 1ud0A1 GLU 593 HG2 0.07 -0.08 0.09 -0.04 2.34 2.38 1ud0A1 GLU 593 HG3 0.11 0.14 0.19 -0.04 2.34 2.74 1ud0A1 HIS 594 H 0.18 0.23 -0.83 -0.55 8.41 7.45 1ud0A1 HIS 594 HA 0.02 0.09 0.81 -0.75 4.63 4.80 1ud0A1 HIS 594 HB2 0.00 -0.01 -0.01 -0.04 3.26 3.20 1ud0A1 HIS 594 HB3 0.01 0.04 0.09 -0.04 3.20 3.29 1ud0A1 HIS 594 HD2 -0.00 -0.00 0.01 -0.04 6.97 6.93 1ud0A1 HIS 594 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 1ud0A1 GLN 595 H 0.17 0.43 -0.08 -0.55 8.47 8.45 1ud0A1 GLN 595 HA 0.10 0.11 0.67 -0.75 4.36 4.49 1ud0A1 GLN 595 HB2 0.12 0.11 0.24 -0.04 2.15 2.58 1ud0A1 GLN 595 HB3 0.08 -0.06 0.03 -0.04 2.02 2.03 1ud0A1 GLN 595 HG2 0.18 0.12 0.09 -0.04 2.40 2.76 1ud0A1 GLN 595 HG3 0.12 -0.04 0.07 -0.04 2.39 2.50 1ud0A1 GLN 595 HE21 0.06 -0.01 0.00 -0.04 6.97 6.99 1ud0A1 GLN 595 HE22 0.07 -0.01 0.01 -0.04 7.69 7.71 1ud0A1 GLN 596 H 0.08 0.60 0.10 -0.55 8.47 8.70 1ud0A1 GLN 596 HA 0.02 0.03 0.38 -0.75 4.36 4.03 1ud0A1 GLN 596 HB2 0.04 0.05 0.08 -0.04 2.15 2.28 1ud0A1 GLN 596 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1ud0A1 GLN 596 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 1ud0A1 GLN 596 HG3 0.01 -0.01 -0.21 -0.04 2.39 2.13 1ud0A1 GLN 596 HE21 -0.00 -0.00 0.04 -0.04 6.97 6.97 1ud0A1 GLN 596 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1ud0A1 LYS 597 H -0.01 0.21 -0.54 -0.55 8.42 7.52 1ud0A1 LYS 597 HA -0.02 0.07 0.58 -0.75 4.32 4.20 1ud0A1 LYS 597 HB2 -0.07 0.12 0.11 -0.04 1.87 2.00 1ud0A1 LYS 597 HB3 -0.06 0.01 -0.02 -0.04 1.79 1.67 1ud0A1 LYS 597 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1ud0A1 LYS 597 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1ud0A1 LYS 597 HD2 -0.02 0.10 0.07 -0.04 1.69 1.80 1ud0A1 LYS 597 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1ud0A1 LYS 597 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1ud0A1 LYS 597 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1ud0A1 GLU 598 H -0.10 0.37 -0.14 -0.55 8.60 8.18 1ud0A1 GLU 598 HA -0.06 0.03 0.31 -0.75 4.29 3.81 1ud0A1 GLU 598 HB2 -0.10 0.19 0.22 -0.04 2.09 2.36 1ud0A1 GLU 598 HB3 -0.04 -0.03 0.17 -0.04 1.99 2.06 1ud0A1 GLU 598 HG2 -0.20 -0.07 0.07 -0.04 2.34 2.10 1ud0A1 GLU 598 HG3 -0.33 0.04 0.10 -0.04 2.34 2.10 1ud0A1 LEU 599 H -0.01 0.04 -1.49 -0.55 8.37 6.35 1ud0A1 LEU 599 HA 0.00 0.17 0.83 -0.75 4.35 4.59 1ud0A1 LEU 599 HB2 0.01 0.27 0.02 -0.04 1.64 1.90 1ud0A1 LEU 599 HB3 0.00 -0.06 0.20 -0.04 1.64 1.73 1ud0A1 LEU 599 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 1ud0A1 LEU 599 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.69 1ud0A1 LEU 599 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 1ud0A1 GLU 600 H -0.00 0.48 0.21 -0.55 8.60 8.74 1ud0A1 GLU 600 HA 0.00 -0.06 0.52 -0.75 4.29 3.99 1ud0A1 GLU 600 HB2 -0.00 -0.08 0.19 -0.04 2.09 2.15 1ud0A1 GLU 600 HB3 -0.00 0.07 0.25 -0.04 1.99 2.27 1ud0A1 GLU 600 HG2 -0.01 0.18 0.37 -0.04 2.34 2.84 1ud0A1 GLU 600 HG3 -0.01 -0.02 -0.11 -0.04 2.34 2.16 1ud0A1 LYS 601 H -0.02 0.73 -0.32 -0.55 8.42 8.26 1ud0A1 LYS 601 HA -0.01 -0.02 0.30 -0.75 4.32 3.83 1ud0A1 LYS 601 HB2 -0.03 0.30 -0.02 -0.04 1.87 2.07 1ud0A1 LYS 601 HB3 -0.02 0.03 -0.14 -0.04 1.79 1.62 1ud0A1 LYS 601 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 1ud0A1 LYS 601 HG3 -0.03 -0.04 -0.07 -0.04 1.46 1.28 1ud0A1 LYS 601 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 1ud0A1 LYS 601 HD3 -0.05 -0.02 -0.09 -0.04 1.68 1.48 1ud0A1 LYS 601 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.94 1ud0A1 LYS 601 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1ud0A1 VAL 602 H -0.00 0.35 -0.86 -0.55 8.24 7.18 1ud0A1 VAL 602 HA -0.00 0.16 0.90 -0.75 4.13 4.43 1ud0A1 VAL 602 HB 0.00 0.04 0.04 -0.04 2.12 2.16 1ud0A1 VAL 602 HG13 0.00 -0.03 -0.01 -0.04 0.97 0.89 1ud0A1 VAL 602 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.80 1ud0A1 CYS 603 H 0.00 0.06 0.17 -0.55 8.50 8.18 1ud0A1 CYS 603 HA 0.01 0.11 0.69 -0.75 4.58 4.63 1ud0A1 CYS 603 HB2 0.01 -0.05 0.25 -0.04 2.97 3.14 1ud0A1 CYS 603 HB3 0.01 -0.03 0.06 -0.04 2.97 2.98 1ud0A1 ASN 604 H 0.00 0.49 0.27 -0.55 8.53 8.75 1ud0A1 ASN 604 HA 0.01 -0.05 0.38 -0.75 4.76 4.35 1ud0A1 ASN 604 HB2 -0.01 0.15 0.03 -0.04 2.88 3.01 1ud0A1 ASN 604 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.74 1ud0A1 ASN 604 HD21 -0.01 0.01 0.04 -0.04 7.03 7.04 1ud0A1 ASN 604 HD22 -0.01 -0.04 0.07 -0.04 7.74 7.73 1ud0A1 PRO 605 HA 0.01 0.14 0.57 -0.51 4.44 4.64 1ud0A1 PRO 605 HB2 0.01 0.02 -0.04 -0.04 2.28 2.22 1ud0A1 PRO 605 HB3 0.00 -0.00 0.00 -0.04 2.02 1.98 1ud0A1 PRO 605 HG2 0.01 0.19 -0.16 -0.04 2.03 2.03 1ud0A1 PRO 605 HG3 0.00 0.13 -0.13 -0.04 2.03 2.00 1ud0A1 PRO 605 HD2 0.00 -0.11 -1.11 -0.04 3.68 2.42 1ud0A1 PRO 605 HD3 -0.00 0.12 -0.24 -0.04 3.65 3.49 1ud0A1 ILE 606 H 0.02 0.56 -0.15 -0.55 8.25 8.13 1ud0A1 ILE 606 HA 0.02 0.11 0.60 -0.75 4.18 4.16 1ud0A1 ILE 606 HB 0.02 0.14 0.21 -0.04 1.89 2.22 1ud0A1 ILE 606 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 1ud0A1 ILE 606 HG13 0.01 -0.03 0.01 -0.04 1.21 1.16 1ud0A1 ILE 606 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 1ud0A1 ILE 606 HD13 0.01 0.06 -0.01 -0.04 0.88 0.89 1ud0A1 ILE 607 H 0.04 0.61 0.04 -0.55 8.25 8.38 1ud0A1 ILE 607 HA 0.10 0.03 0.49 -0.75 4.18 4.05 1ud0A1 ILE 607 HB 0.05 0.01 0.13 -0.04 1.89 2.03 1ud0A1 ILE 607 HG12 0.05 0.06 -0.10 -0.04 1.49 1.46 1ud0A1 ILE 607 HG13 0.06 -0.03 -0.08 -0.04 1.21 1.11 1ud0A1 ILE 607 HG23 0.21 0.01 -0.14 -0.04 0.93 0.97 1ud0A1 ILE 607 HD13 0.09 0.00 0.00 -0.04 0.88 0.94 1ud0A1 THR 608 H 0.04 0.71 -0.17 -0.55 8.28 8.31 1ud0A1 THR 608 HA 0.07 0.00 0.42 -0.75 4.39 4.13 1ud0A1 THR 608 HB 0.01 0.16 0.28 -0.04 4.32 4.73 1ud0A1 THR 608 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 1ud0A1 LYS 609 H 0.10 0.33 -0.37 -0.55 8.42 7.92 1ud0A1 LYS 609 HA 0.03 0.08 0.48 -0.75 4.32 4.16 1ud0A1 LYS 609 HB2 0.02 0.27 0.15 -0.04 1.87 2.27 1ud0A1 LYS 609 HB3 0.03 0.13 0.04 -0.04 1.79 1.95 1ud0A1 LYS 609 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.23 1ud0A1 LYS 609 HG3 0.02 -0.07 -0.02 -0.04 1.46 1.35 1ud0A1 LYS 609 HD2 0.01 -0.00 0.06 -0.04 1.69 1.71 1ud0A1 LYS 609 HD3 0.01 -0.06 0.00 -0.04 1.68 1.60 1ud0A1 LYS 609 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 1ud0A1 LYS 609 HE3 0.01 0.12 0.04 -0.04 2.99 3.12 1ud0A1 LEU 610 H 0.04 0.77 0.23 -0.55 8.37 8.86 1ud0A1 LEU 610 HA -0.00 0.04 0.51 -0.75 4.35 4.14 1ud0A1 LEU 610 HB2 -0.00 -0.02 0.17 -0.04 1.64 1.74 1ud0A1 LEU 610 HB3 0.02 0.17 0.32 -0.04 1.64 2.11 1ud0A1 LEU 610 HG -0.07 -0.05 0.03 -0.04 1.64 1.51 1ud0A1 LEU 610 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1ud0A1 LEU 610 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.64 1ud0A1 TYR 611 H 0.16 0.50 0.13 -0.55 8.29 8.53 1ud0A1 TYR 611 HA -0.00 0.04 0.40 -0.75 4.56 4.24 1ud0A1 TYR 611 HB2 -0.00 0.35 0.12 -0.04 3.06 3.49 1ud0A1 TYR 611 HB3 -0.00 -0.03 -0.09 -0.04 2.98 2.81 1ud0A1 TYR 611 HD2 -0.00 -0.01 -0.01 -0.04 7.15 7.08 1ud0A1 TYR 611 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.80 1ud0A1 GLN 612 H 0.09 -0.06 -0.56 -0.55 8.47 7.39 1ud0A1 GLN 612 HA 0.07 0.04 0.51 -0.75 4.36 4.22 1ud0A1 GLN 612 HB2 0.04 0.13 0.10 -0.04 2.15 2.38 1ud0A1 GLN 612 HB3 0.03 -0.06 -0.03 -0.04 2.02 1.92 1ud0A1 GLN 612 HG2 0.04 -0.01 -0.10 -0.04 2.40 2.28 1ud0A1 GLN 612 HG3 0.05 -0.12 -0.29 -0.04 2.39 2.00 1ud0A1 GLN 612 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 1ud0A1 GLN 612 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1ud0A1 SER 613 H 0.03 0.81 0.15 -0.55 8.46 8.91 1ud0A1 SER 613 HA 0.01 -0.07 0.40 -0.75 4.49 4.07 1ud0A1 SER 613 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.07 1ud0A1 SER 613 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.96 1ud0A1 ALA 614 H -0.00 -0.01 0.16 -0.55 8.40 7.99 1ud0A1 ALA 614 HA -0.01 0.13 0.44 -0.75 4.34 4.15 1ud0A1 ALA 614 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1ud0A1 GLY 615 H -0.03 0.15 0.08 -0.55 8.43 8.09 1ud0A1 GLY 615 HA2 -0.04 -0.04 0.36 -0.51 4.01 3.78 1ud0A1 GLY 615 HA3 -0.05 0.12 0.87 -0.51 4.01 4.44 1ud0A1 GLY 616 H -0.10 0.24 -0.15 -0.55 8.43 7.88 1ud0A1 GLY 616 HA2 -0.30 0.03 0.14 -0.51 4.01 3.36 1ud0A1 GLY 616 HA3 -0.31 0.13 0.15 -0.51 4.01 3.47 1ud0A1 PRO 618 HA -0.01 -0.18 0.30 -0.51 4.44 4.04 1ud0A1 PRO 618 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 1ud0A1 PRO 618 HB3 0.05 -0.03 0.02 -0.04 2.02 2.03 1ud0A1 PRO 618 HG2 -0.05 0.01 0.06 -0.04 2.03 2.01 1ud0A1 PRO 618 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.03 1ud0A1 PRO 618 HD2 -0.18 -0.09 0.34 -0.04 3.68 3.71 1ud0A1 PRO 618 HD3 -0.07 0.01 0.09 -0.04 3.65 3.64 1ud0A1 GLY 619 H 0.01 0.03 0.10 -0.55 8.43 8.02 1ud0A1 GLY 619 HA2 0.04 0.15 0.52 -0.51 4.01 4.22 1ud0A1 GLY 619 HA3 0.02 0.09 0.34 -0.51 4.01 3.95 1ud0A1 GLY 620 H 0.01 0.07 0.04 -0.55 8.43 8.01 1ud0A1 GLY 620 HA2 0.00 0.10 0.19 -0.51 4.01 3.80 1ud0A1 GLY 620 HA3 0.01 0.05 0.20 -0.51 4.01 3.75