============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 14 0.900 -2.242 1.429 8.358 -99.200 -91.000 TYR 23 0.840 -5.441 8.528 1.553 -99.200 -91.000 PHE 25 1.000 -10.088 -1.688 0.365 -99.200 -91.000 TRP 33 1.040 -6.275 -6.142 -3.051 -99.200 -91.000 TRP6 33 1.020 -6.528 -5.098 -0.955 -99.200 -91.000 TYR 35 0.840 4.197 -6.620 1.856 -99.200 -91.000 PHE 42 1.000 5.590 4.134 1.749 -99.200 -91.000 PHE 54 1.000 3.940 9.019 3.524 -99.200 -91.000 PHE 57 1.000 -0.185 3.248 12.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp7A12 ARG 543 HA 0.01 -0.07 0.18 -0.75 4.34 3.70 2jp7A12 ARG 543 HB2 -0.02 -0.00 -0.03 -0.04 1.90 1.80 2jp7A12 ARG 543 HB3 0.01 0.00 0.03 -0.04 1.80 1.79 2jp7A12 ARG 543 HG2 0.02 0.01 0.00 -0.04 1.67 1.65 2jp7A12 ARG 543 HG3 -0.06 -0.05 -0.25 -0.04 1.67 1.27 2jp7A12 ARG 543 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.10 2jp7A12 ARG 543 HD3 -0.03 -0.00 -0.06 -0.04 3.22 3.09 2jp7A12 LEU 544 H -0.03 0.17 0.08 -0.55 8.37 8.04 2jp7A12 LEU 544 HA -0.23 0.10 0.83 -0.75 4.35 4.29 2jp7A12 LEU 544 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.62 2jp7A12 LEU 544 HB3 -0.09 -0.01 -0.03 -0.04 1.64 1.47 2jp7A12 LEU 544 HG 0.07 -0.03 -0.06 -0.04 1.64 1.58 2jp7A12 LEU 544 HD13 -0.11 0.03 -0.16 -0.04 0.93 0.65 2jp7A12 LEU 544 HD23 0.17 0.01 -0.27 -0.04 0.89 0.76 2jp7A12 ASN 545 H -0.27 0.14 0.10 -0.55 8.53 7.96 2jp7A12 ASN 545 HA -0.09 0.22 0.65 -0.75 4.76 4.78 2jp7A12 ASN 545 HB2 -0.19 -0.23 0.13 -0.04 2.88 2.54 2jp7A12 ASN 545 HB3 -0.10 0.02 0.14 -0.04 2.79 2.81 2jp7A12 ASN 545 HD21 -0.11 -0.04 0.06 -0.04 7.03 6.89 2jp7A12 ASN 545 HD22 -0.12 0.08 0.02 -0.04 7.74 7.69 2jp7A12 PRO 546 HA -0.03 0.13 0.36 -0.51 4.44 4.38 2jp7A12 PRO 546 HB2 -0.03 0.02 0.10 -0.04 2.28 2.33 2jp7A12 PRO 546 HB3 -0.02 0.09 0.12 -0.04 2.02 2.16 2jp7A12 PRO 546 HG2 -0.03 0.07 0.12 -0.04 2.03 2.15 2jp7A12 PRO 546 HG3 -0.03 0.10 0.12 -0.04 2.03 2.18 2jp7A12 PRO 546 HD2 -0.06 0.08 0.24 -0.04 3.68 3.90 2jp7A12 PRO 546 HD3 -0.05 0.22 0.24 -0.04 3.65 4.01 2jp7A12 VAL 547 H -0.06 0.12 -0.16 -0.55 8.24 7.60 2jp7A12 VAL 547 HA -0.02 0.14 0.40 -0.75 4.13 3.90 2jp7A12 VAL 547 HB -0.01 0.09 -0.06 -0.04 2.12 2.09 2jp7A12 VAL 547 HG13 -0.02 0.02 0.00 -0.04 0.97 0.94 2jp7A12 VAL 547 HG23 -0.05 -0.02 0.07 -0.04 0.95 0.91 2jp7A12 GLN 548 H -0.13 0.04 -0.08 -0.55 8.47 7.76 2jp7A12 GLN 548 HA -0.11 0.10 0.45 -0.75 4.36 4.05 2jp7A12 GLN 548 HB2 -0.40 0.01 0.17 -0.04 2.15 1.89 2jp7A12 GLN 548 HB3 -0.38 -0.08 0.19 -0.04 2.02 1.72 2jp7A12 GLN 548 HG2 -1.57 0.04 -0.02 -0.04 2.40 0.81 2jp7A12 GLN 548 HG3 -1.84 0.05 0.08 -0.04 2.39 0.64 2jp7A12 GLN 548 HE21 -3.11 -0.01 0.01 -0.04 6.97 3.81 2jp7A12 GLN 548 HE22 -0.72 0.08 0.02 -0.04 7.69 7.02 2jp7A12 LEU 549 H -0.10 0.75 -0.26 -0.55 8.37 8.20 2jp7A12 LEU 549 HA 0.03 0.03 0.44 -0.75 4.35 4.09 2jp7A12 LEU 549 HB2 -0.03 0.01 -0.03 -0.04 1.64 1.55 2jp7A12 LEU 549 HB3 -0.03 0.15 0.13 -0.04 1.64 1.85 2jp7A12 LEU 549 HG 0.01 -0.04 -0.04 -0.04 1.64 1.54 2jp7A12 LEU 549 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 2jp7A12 LEU 549 HD23 0.01 0.00 -0.22 -0.04 0.89 0.63 2jp7A12 GLU 550 H -0.00 0.59 0.00 -0.55 8.60 8.65 2jp7A12 GLU 550 HA 0.03 0.01 0.36 -0.75 4.29 3.94 2jp7A12 GLU 550 HB2 0.00 0.06 0.19 -0.04 2.09 2.30 2jp7A12 GLU 550 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 2jp7A12 GLU 550 HG2 0.00 -0.04 0.06 -0.04 2.34 2.33 2jp7A12 GLU 550 HG3 -0.00 0.18 0.16 -0.04 2.34 2.63 2jp7A12 LEU 551 H 0.06 0.58 -0.38 -0.55 8.37 8.08 2jp7A12 LEU 551 HA 0.08 0.02 0.54 -0.75 4.35 4.23 2jp7A12 LEU 551 HB2 0.13 0.04 0.06 -0.04 1.64 1.83 2jp7A12 LEU 551 HB3 0.25 0.15 0.23 -0.04 1.64 2.23 2jp7A12 LEU 551 HG 0.30 -0.04 -0.33 -0.04 1.64 1.53 2jp7A12 LEU 551 HD13 0.25 -0.04 0.01 -0.04 0.93 1.11 2jp7A12 LEU 551 HD23 0.42 -0.01 -0.05 -0.04 0.89 1.21 2jp7A12 LEU 552 H 0.25 0.83 0.09 -0.55 8.37 8.99 2jp7A12 LEU 552 HA 0.28 -0.05 0.35 -0.75 4.35 4.17 2jp7A12 LEU 552 HB2 0.47 0.08 0.19 -0.04 1.64 2.34 2jp7A12 LEU 552 HB3 0.20 0.19 0.22 -0.04 1.64 2.20 2jp7A12 LEU 552 HG 0.19 -0.06 -0.10 -0.04 1.64 1.64 2jp7A12 LEU 552 HD13 0.46 0.04 0.02 -0.04 0.93 1.41 2jp7A12 LEU 552 HD23 0.30 -0.00 -0.02 -0.04 0.89 1.13 2jp7A12 ASN 553 H 0.11 0.48 -0.50 -0.55 8.53 8.08 2jp7A12 ASN 553 HA 0.10 0.02 0.44 -0.75 4.76 4.57 2jp7A12 ASN 553 HB2 0.05 0.11 0.15 -0.04 2.88 3.15 2jp7A12 ASN 553 HB3 0.05 -0.02 0.01 -0.04 2.79 2.80 2jp7A12 ASN 553 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.96 2jp7A12 ASN 553 HD22 0.04 0.00 -0.01 -0.04 7.74 7.73 2jp7A12 LYS 554 H 0.06 0.59 0.05 -0.55 8.42 8.56 2jp7A12 LYS 554 HA 0.01 0.03 0.42 -0.75 4.32 4.04 2jp7A12 LYS 554 HB2 -0.02 -0.00 0.15 -0.04 1.87 1.96 2jp7A12 LYS 554 HB3 -0.00 0.07 0.26 -0.04 1.79 2.08 2jp7A12 LYS 554 HG2 -0.05 -0.03 -0.26 -0.04 1.46 1.08 2jp7A12 LYS 554 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.39 2jp7A12 LYS 554 HD2 -0.14 0.00 -0.00 -0.04 1.69 1.51 2jp7A12 LYS 554 HD3 -0.27 -0.01 -0.02 -0.04 1.68 1.34 2jp7A12 LYS 554 HE2 -0.92 -0.03 -0.06 -0.04 2.99 1.94 2jp7A12 LYS 554 HE3 -0.21 0.02 -0.03 -0.04 2.99 2.73 2jp7A12 LEU 555 H 0.14 1.03 0.02 -0.55 8.37 9.01 2jp7A12 LEU 555 HA 0.22 0.02 0.41 -0.75 4.35 4.25 2jp7A12 LEU 555 HB2 0.28 -0.05 0.03 -0.04 1.64 1.87 2jp7A12 LEU 555 HB3 0.14 0.09 0.01 -0.04 1.64 1.84 2jp7A12 LEU 555 HG -0.04 0.04 -0.11 -0.04 1.64 1.48 2jp7A12 LEU 555 HD13 -0.14 -0.02 -0.06 -0.04 0.93 0.66 2jp7A12 LEU 555 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.79 2jp7A12 HIS 556 H 0.11 0.54 -0.23 -0.55 8.41 8.29 2jp7A12 HIS 556 HA -0.14 -0.06 0.44 -0.75 4.63 4.12 2jp7A12 HIS 556 HB2 -0.05 -0.10 0.21 -0.04 3.26 3.28 2jp7A12 HIS 556 HB3 -0.06 0.19 0.28 -0.04 3.20 3.56 2jp7A12 HIS 556 HD2 -0.26 0.05 -0.06 -0.04 6.97 6.65 2jp7A12 HIS 556 HE1 -0.31 0.01 -0.33 -0.04 7.75 7.07 2jp7A12 LEU 557 H -0.09 0.43 -0.38 -0.55 8.37 7.79 2jp7A12 LEU 557 HA -0.43 0.09 0.75 -0.75 4.35 4.00 2jp7A12 LEU 557 HB2 -0.05 0.06 0.18 -0.04 1.64 1.80 2jp7A12 LEU 557 HB3 -0.05 -0.03 0.04 -0.04 1.64 1.56 2jp7A12 LEU 557 HG -0.06 0.06 0.00 -0.04 1.64 1.59 2jp7A12 LEU 557 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 2jp7A12 LEU 557 HD23 -0.11 0.00 0.03 -0.04 0.89 0.77 2jp7A12 GLU 558 H -0.09 0.38 -0.15 -0.55 8.60 8.19 2jp7A12 GLU 558 HA -0.08 0.13 0.55 -0.75 4.29 4.13 2jp7A12 GLU 558 HB2 0.04 -0.03 0.17 -0.04 2.09 2.22 2jp7A12 GLU 558 HB3 0.01 -0.05 0.02 -0.04 1.99 1.92 2jp7A12 GLU 558 HG2 0.10 0.33 0.04 -0.04 2.34 2.78 2jp7A12 GLU 558 HG3 0.34 -0.11 -0.04 -0.04 2.34 2.49 2jp7A12 THR 559 H -0.29 0.76 0.11 -0.55 8.28 8.31 2jp7A12 THR 559 HA -1.34 0.13 0.63 -0.75 4.39 3.06 2jp7A12 THR 559 HB -0.37 -0.05 0.01 -0.04 4.32 3.87 2jp7A12 THR 559 HG23 -0.20 0.05 -0.11 -0.04 1.22 0.92 2jp7A12 LYS 560 H -0.47 0.17 -0.45 -0.55 8.42 7.12 2jp7A12 LYS 560 HA -0.64 0.08 0.31 -0.75 4.32 3.31 2jp7A12 LYS 560 HB2 -0.26 0.05 -0.05 -0.04 1.87 1.56 2jp7A12 LYS 560 HB3 -0.13 -0.05 0.14 -0.04 1.79 1.70 2jp7A12 LYS 560 HG2 -0.44 -0.06 0.10 -0.04 1.46 1.01 2jp7A12 LYS 560 HG3 -0.25 0.24 -0.16 -0.04 1.46 1.26 2jp7A12 LYS 560 HD2 0.26 -0.07 0.02 -0.04 1.69 1.85 2jp7A12 LYS 560 HD3 0.09 -0.04 0.03 -0.04 1.68 1.72 2jp7A12 LYS 560 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2jp7A12 LYS 560 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 2jp7A12 LEU 561 H -0.19 0.27 -0.16 -0.55 8.37 7.76 2jp7A12 LEU 561 HA -0.13 0.36 0.41 -0.75 4.35 4.22 2jp7A12 LEU 561 HB2 -0.05 -0.13 -0.09 -0.04 1.64 1.33 2jp7A12 LEU 561 HB3 0.02 -0.10 -0.14 -0.04 1.64 1.38 2jp7A12 LEU 561 HG -0.40 0.07 -0.39 -0.04 1.64 0.89 2jp7A12 LEU 561 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 2jp7A12 LEU 561 HD23 -0.44 0.09 -0.16 -0.04 0.89 0.33 2jp7A12 ASN 562 H 0.04 0.96 0.12 -0.55 8.53 9.11 2jp7A12 ASN 562 HA 0.01 0.07 0.49 -0.75 4.76 4.57 2jp7A12 ASN 562 HB2 0.09 0.37 0.37 -0.04 2.88 3.66 2jp7A12 ASN 562 HB3 0.26 -0.17 0.27 -0.04 2.79 3.11 2jp7A12 ASN 562 HD21 0.11 0.39 0.17 -0.04 7.03 7.66 2jp7A12 ASN 562 HD22 0.09 -0.03 0.05 -0.04 7.74 7.81 2jp7A12 ALA 563 H -0.39 0.21 0.23 -0.55 8.40 7.90 2jp7A12 ALA 563 HA 0.02 0.27 0.22 -0.75 4.34 4.10 2jp7A12 ALA 563 HB3 -0.31 0.04 0.12 -0.04 1.41 1.22 2jp7A12 GLU 564 H 0.03 0.07 -0.60 -0.55 8.60 7.55 2jp7A12 GLU 564 HA 0.03 0.15 0.75 -0.75 4.29 4.47 2jp7A12 GLU 564 HB2 -0.03 0.00 0.04 -0.04 2.09 2.07 2jp7A12 GLU 564 HB3 -0.10 0.06 0.04 -0.04 1.99 1.94 2jp7A12 GLU 564 HG2 -0.04 -0.16 -0.03 -0.04 2.34 2.06 2jp7A12 GLU 564 HG3 -0.05 0.05 -0.01 -0.04 2.34 2.30 2jp7A12 TYR 565 H 0.22 0.38 0.07 -0.55 8.29 8.41 2jp7A12 TYR 565 HA 0.03 0.10 0.60 -0.75 4.56 4.53 2jp7A12 TYR 565 HB2 0.02 0.15 0.09 -0.04 3.06 3.28 2jp7A12 TYR 565 HB3 0.02 0.02 -0.04 -0.04 2.98 2.94 2jp7A12 TYR 565 HD2 0.03 0.01 0.05 -0.04 7.15 7.20 2jp7A12 TYR 565 HE2 0.04 0.04 -0.01 -0.04 6.85 6.88 2jp7A12 THR 566 H 0.14 0.54 -0.28 -0.55 8.28 8.14 2jp7A12 THR 566 HA 0.00 0.11 0.56 -0.75 4.39 4.30 2jp7A12 THR 566 HB 0.05 0.24 0.02 -0.04 4.32 4.58 2jp7A12 THR 566 HG23 0.12 -0.03 -0.04 -0.04 1.22 1.23 2jp7A12 PHE 567 H 0.18 0.31 -0.68 -0.55 8.34 7.61 2jp7A12 PHE 567 HA -0.04 -0.00 0.45 -0.75 4.62 4.27 2jp7A12 PHE 567 HB2 0.09 0.19 0.27 -0.04 3.15 3.66 2jp7A12 PHE 567 HB3 0.02 0.14 0.22 -0.04 3.06 3.40 2jp7A12 PHE 567 HD2 0.21 -0.00 -0.08 -0.04 7.28 7.36 2jp7A12 PHE 567 HE2 0.12 0.00 -0.06 -0.04 7.38 7.40 2jp7A12 PHE 567 HZ 0.12 0.17 -0.02 -0.04 7.32 7.55 2jp7A12 MET 568 H 0.09 0.31 -0.53 -0.55 8.47 7.79 2jp7A12 MET 568 HA -0.02 0.04 0.34 -0.75 4.52 4.13 2jp7A12 MET 568 HB2 -0.03 0.02 0.13 -0.04 2.15 2.23 2jp7A12 MET 568 HB3 -0.01 0.15 0.27 -0.04 2.03 2.41 2jp7A12 MET 568 HG2 -0.02 0.01 -0.31 -0.04 2.63 2.26 2jp7A12 MET 568 HG3 -0.03 -0.03 -0.01 -0.04 2.56 2.45 2jp7A12 MET 568 HE3 0.03 0.00 -0.03 -0.04 2.10 2.05 2jp7A12 LEU 569 H -0.06 0.61 -0.15 -0.55 8.37 8.21 2jp7A12 LEU 569 HA -0.10 0.05 0.32 -0.75 4.35 3.87 2jp7A12 LEU 569 HB2 -0.01 0.07 0.09 -0.04 1.64 1.75 2jp7A12 LEU 569 HB3 -0.09 0.00 0.28 -0.04 1.64 1.79 2jp7A12 LEU 569 HG -0.14 -0.12 -0.22 -0.04 1.64 1.11 2jp7A12 LEU 569 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 2jp7A12 LEU 569 HD23 -0.09 0.05 -0.03 -0.04 0.89 0.77 2jp7A12 ALA 570 H -0.35 0.90 -0.13 -0.55 8.40 8.27 2jp7A12 ALA 570 HA -0.46 -0.09 0.10 -0.75 4.34 3.13 2jp7A12 ALA 570 HB3 -0.67 -0.01 0.07 -0.04 1.41 0.76 2jp7A12 GLU 571 H -0.87 0.47 -0.51 -0.55 8.60 7.13 2jp7A12 GLU 571 HA -1.59 0.02 0.48 -0.75 4.29 2.45 2jp7A12 GLU 571 HB2 0.03 -0.05 0.03 -0.04 2.09 2.06 2jp7A12 GLU 571 HB3 -0.28 0.03 0.09 -0.04 1.99 1.78 2jp7A12 GLU 571 HG2 -0.26 0.19 0.19 -0.04 2.34 2.42 2jp7A12 GLU 571 HG3 -0.17 0.01 0.03 -0.04 2.34 2.17 2jp7A12 GLN 572 H -0.31 0.60 -0.05 -0.55 8.47 8.17 2jp7A12 GLN 572 HA -0.10 0.03 0.43 -0.75 4.36 3.96 2jp7A12 GLN 572 HB2 -0.09 0.01 0.14 -0.04 2.15 2.16 2jp7A12 GLN 572 HB3 -0.13 0.11 0.17 -0.04 2.02 2.13 2jp7A12 GLN 572 HG2 -0.05 -0.04 0.10 -0.04 2.40 2.37 2jp7A12 GLN 572 HG3 -0.05 -0.02 0.02 -0.04 2.39 2.30 2jp7A12 GLN 572 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 2jp7A12 GLN 572 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.59 2jp7A12 SER 573 H -0.31 0.43 -0.51 -0.55 8.46 7.52 2jp7A12 SER 573 HA -0.11 0.15 0.52 -0.75 4.49 4.30 2jp7A12 SER 573 HB2 -0.26 0.10 -0.05 -0.04 3.95 3.70 2jp7A12 SER 573 HB3 -0.14 -0.37 -0.41 -0.04 3.93 2.97 2jp7A12 ASN 574 H -0.15 0.50 -0.62 -0.55 8.53 7.71 2jp7A12 ASN 574 HA 0.05 0.10 0.30 -0.75 4.76 4.47 2jp7A12 ASN 574 HB2 0.01 -0.00 -0.19 -0.04 2.88 2.66 2jp7A12 ASN 574 HB3 0.05 -0.01 0.07 -0.04 2.79 2.86 2jp7A12 ASN 574 HD21 0.00 -0.05 -0.13 -0.04 7.03 6.82 2jp7A12 ASN 574 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 2jp7A12 TRP 575 H -0.26 0.33 -0.88 -0.55 7.97 6.61 2jp7A12 TRP 575 HA -0.03 -0.01 0.28 -0.75 4.62 4.10 2jp7A12 TRP 575 HB2 -0.03 0.24 0.20 -0.04 3.23 3.60 2jp7A12 TRP 575 HB3 -0.03 -0.13 0.23 -0.04 3.23 3.26 2jp7A12 TRP 575 HD1 -0.08 0.05 -0.25 -0.04 7.22 6.91 2jp7A12 TRP 575 HE1 -0.20 0.03 -0.01 -0.04 10.20 9.97 2jp7A12 TRP 575 HE3 -0.04 -0.08 0.03 -0.04 7.59 7.46 2jp7A12 TRP 575 HZ2 -1.10 0.06 0.00 -0.04 7.44 6.36 2jp7A12 TRP 575 HZ3 -0.03 -0.02 0.04 -0.04 7.13 7.07 2jp7A12 TRP 575 HH2 -0.63 -0.01 0.03 -0.04 7.19 6.54 2jp7A12 ASN 576 H 0.04 0.48 -0.05 -0.55 8.53 8.45 2jp7A12 ASN 576 HA 0.12 0.22 0.57 -0.75 4.76 4.91 2jp7A12 ASN 576 HB2 0.04 -0.14 -0.05 -0.04 2.88 2.68 2jp7A12 ASN 576 HB3 0.07 -0.00 0.16 -0.04 2.79 2.98 2jp7A12 ASN 576 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 2jp7A12 ASN 576 HD22 0.02 0.05 -0.05 -0.04 7.74 7.72 2jp7A12 TYR 577 H 0.13 0.13 -0.64 -0.55 8.29 7.36 2jp7A12 TYR 577 HA 0.01 0.05 0.33 -0.75 4.56 4.19 2jp7A12 TYR 577 HB2 0.05 0.03 -0.05 -0.04 3.06 3.04 2jp7A12 TYR 577 HB3 0.03 0.28 0.26 -0.04 2.98 3.50 2jp7A12 TYR 577 HD2 0.01 -0.00 0.00 -0.04 7.15 7.12 2jp7A12 TYR 577 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 2jp7A12 GLU 578 H 0.09 0.76 -0.36 -0.55 8.60 8.54 2jp7A12 GLU 578 HA -0.36 0.10 -0.01 -0.75 4.29 3.26 2jp7A12 GLU 578 HB2 0.04 0.07 0.09 -0.04 2.09 2.24 2jp7A12 GLU 578 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 2jp7A12 GLU 578 HG2 0.19 -0.00 0.02 -0.04 2.34 2.51 2jp7A12 GLU 578 HG3 0.35 0.06 0.16 -0.04 2.34 2.87 2jp7A12 VAL 579 H -0.10 0.03 -0.89 -0.55 8.24 6.74 2jp7A12 VAL 579 HA -0.07 0.27 1.44 -0.75 4.13 5.02 2jp7A12 VAL 579 HB -0.03 0.07 -0.13 -0.04 2.12 1.99 2jp7A12 VAL 579 HG13 -0.03 0.05 -0.06 -0.04 0.97 0.89 2jp7A12 VAL 579 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 2jp7A12 ALA 580 H -0.14 0.05 -0.08 -0.55 8.40 7.68 2jp7A12 ALA 580 HA -0.12 0.19 0.75 -0.75 4.34 4.40 2jp7A12 ALA 580 HB3 -0.19 0.04 -0.03 -0.04 1.41 1.19 2jp7A12 ILE 581 H -0.25 0.32 -0.05 -0.55 8.25 7.73 2jp7A12 ILE 581 HA -0.14 0.00 0.53 -0.75 4.18 3.82 2jp7A12 ILE 581 HB -0.33 -0.28 -0.12 -0.04 1.89 1.12 2jp7A12 ILE 581 HG12 -1.18 0.10 -0.17 -0.04 1.49 0.20 2jp7A12 ILE 581 HG13 -0.80 0.01 -0.11 -0.04 1.21 0.27 2jp7A12 ILE 581 HG23 -0.11 0.03 -0.11 -0.04 0.93 0.70 2jp7A12 ILE 581 HD13 -0.25 0.02 -0.04 -0.04 0.88 0.57 2jp7A12 LYS 582 H -0.09 0.42 -0.23 -0.55 8.42 7.96 2jp7A12 LYS 582 HA -0.04 0.06 0.32 -0.75 4.32 3.90 2jp7A12 LYS 582 HB2 -0.05 -0.01 0.19 -0.04 1.87 1.96 2jp7A12 LYS 582 HB3 -0.04 0.01 -0.01 -0.04 1.79 1.71 2jp7A12 LYS 582 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 2jp7A12 LYS 582 HG3 -0.04 0.24 0.19 -0.04 1.46 1.81 2jp7A12 LYS 582 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 2jp7A12 LYS 582 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 2jp7A12 LYS 582 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.88 2jp7A12 LYS 582 HE3 -0.03 -0.01 0.06 -0.04 2.99 2.96 2jp7A12 GLY 583 H -0.06 0.41 -0.67 -0.55 8.43 7.56 2jp7A12 GLY 583 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 2jp7A12 GLY 583 HA3 -0.04 0.04 0.24 -0.51 4.01 3.73 2jp7A12 PHE 584 H 0.08 0.76 -0.13 -0.55 8.34 8.50 2jp7A12 PHE 584 HA -0.07 -0.02 0.46 -0.75 4.62 4.23 2jp7A12 PHE 584 HB2 -0.13 -0.05 0.13 -0.04 3.15 3.07 2jp7A12 PHE 584 HB3 -0.11 0.13 0.22 -0.04 3.06 3.25 2jp7A12 PHE 584 HD2 -0.16 -0.07 -0.00 -0.04 7.28 7.00 2jp7A12 PHE 584 HE2 -0.51 -0.02 -0.00 -0.04 7.38 6.80 2jp7A12 PHE 584 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 2jp7A12 GLN 585 H 0.01 0.59 -0.11 -0.55 8.47 8.41 2jp7A12 GLN 585 HA -0.48 0.03 0.18 -0.75 4.36 3.34 2jp7A12 GLN 585 HB2 -0.09 -0.03 0.06 -0.04 2.15 2.06 2jp7A12 GLN 585 HB3 -0.08 -0.01 0.04 -0.04 2.02 1.93 2jp7A12 GLN 585 HG2 0.02 0.36 -0.04 -0.04 2.40 2.71 2jp7A12 GLN 585 HG3 -0.04 0.03 -0.00 -0.04 2.39 2.34 2jp7A12 GLN 585 HE21 0.06 0.06 -0.13 -0.04 6.97 6.92 2jp7A12 GLN 585 HE22 0.01 -0.04 -0.10 -0.04 7.69 7.52 2jp7A12 SER 586 H -0.09 0.28 -0.74 -0.55 8.46 7.37 2jp7A12 SER 586 HA -0.06 0.06 0.78 -0.75 4.49 4.52 2jp7A12 SER 586 HB2 -0.04 -0.01 0.04 -0.04 3.95 3.90 2jp7A12 SER 586 HB3 -0.04 0.05 0.19 -0.04 3.93 4.09 2jp7A12 SER 587 H -0.05 0.85 0.22 -0.55 8.46 8.93 2jp7A12 SER 587 HA -0.02 0.12 0.52 -0.75 4.49 4.36 2jp7A12 SER 587 HB2 0.01 0.10 0.05 -0.04 3.95 4.07 2jp7A12 SER 587 HB3 0.02 -0.08 0.14 -0.04 3.93 3.96 2jp7A12 MET 588 H -0.11 0.52 -0.07 -0.55 8.47 8.25 2jp7A12 MET 588 HA 0.18 -0.02 0.41 -0.75 4.52 4.34 2jp7A12 MET 588 HB2 0.43 -0.02 0.09 -0.04 2.15 2.61 2jp7A12 MET 588 HB3 -0.62 0.14 0.10 -0.04 2.03 1.61 2jp7A12 MET 588 HG2 -0.26 0.07 -0.07 -0.04 2.63 2.33 2jp7A12 MET 588 HG3 -0.07 -0.04 -0.20 -0.04 2.56 2.21 2jp7A12 MET 588 HE3 -0.14 0.01 -0.03 -0.04 2.10 1.91 2jp7A12 ASN 589 H -0.03 0.18 -0.38 -0.55 8.53 7.76 2jp7A12 ASN 589 HA -0.05 0.07 0.40 -0.75 4.76 4.43 2jp7A12 ASN 589 HB2 -0.04 -0.02 0.07 -0.04 2.88 2.86 2jp7A12 ASN 589 HB3 -0.04 0.02 0.06 -0.04 2.79 2.79 2jp7A12 ASN 589 HD21 -0.02 -0.02 -0.18 -0.04 7.03 6.76 2jp7A12 ASN 589 HD22 -0.01 -0.02 -0.10 -0.04 7.74 7.57 2jp7A12 GLY 590 H 0.03 0.51 -0.37 -0.55 8.43 8.05 2jp7A12 GLY 590 HA2 0.01 0.14 0.82 -0.51 4.01 4.48 2jp7A12 GLY 590 HA3 0.03 -0.04 0.28 -0.51 4.01 3.77 2jp7A12 ILE 591 H 0.13 0.29 -0.21 -0.55 8.25 7.92 2jp7A12 ILE 591 HA 0.10 0.09 0.72 -0.75 4.18 4.33 2jp7A12 ILE 591 HB 0.53 0.06 0.15 -0.04 1.89 2.59 2jp7A12 ILE 591 HG12 0.16 0.09 -0.10 -0.04 1.49 1.60 2jp7A12 ILE 591 HG13 0.18 -0.03 -0.06 -0.04 1.21 1.26 2jp7A12 ILE 591 HG23 0.03 -0.02 0.00 -0.04 0.93 0.90 2jp7A12 ILE 591 HD13 0.12 -0.02 -0.15 -0.04 0.88 0.78 2jp7A12 PRO 592 HA -0.02 0.15 0.47 -0.51 4.44 4.52 2jp7A12 PRO 592 HB2 -0.10 -0.20 0.04 -0.04 2.28 1.98 2jp7A12 PRO 592 HB3 -0.01 0.13 0.15 -0.04 2.02 2.25 2jp7A12 PRO 592 HG2 -0.66 -0.09 0.11 -0.04 2.03 1.34 2jp7A12 PRO 592 HG3 0.06 0.09 0.11 -0.04 2.03 2.24 2jp7A12 PRO 592 HD2 0.01 0.05 0.32 -0.04 3.68 4.02 2jp7A12 PRO 592 HD3 0.06 0.35 0.28 -0.04 3.65 4.29 2jp7A12 ARG 593 H -0.03 0.24 0.21 -0.55 8.46 8.33 2jp7A12 ARG 593 HA 0.17 0.14 0.69 -0.75 4.34 4.59 2jp7A12 ARG 593 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 2jp7A12 ARG 593 HB3 0.01 0.00 0.17 -0.04 1.80 1.94 2jp7A12 ARG 593 HG2 -0.40 0.09 0.02 -0.04 1.67 1.33 2jp7A12 ARG 593 HG3 -0.17 0.03 0.06 -0.04 1.67 1.54 2jp7A12 ARG 593 HD2 -0.10 -0.02 0.04 -0.04 3.22 3.09 2jp7A12 ARG 593 HD3 -0.14 -0.01 0.03 -0.04 3.22 3.07 2jp7A12 GLU 594 H -0.03 0.07 -0.30 -0.55 8.60 7.79 2jp7A12 GLU 594 HA 0.03 0.17 0.64 -0.75 4.29 4.38 2jp7A12 GLU 594 HB2 0.04 0.04 0.06 -0.04 2.09 2.19 2jp7A12 GLU 594 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 2jp7A12 GLU 594 HG2 -0.11 -0.24 -0.11 -0.04 2.34 1.84 2jp7A12 GLU 594 HG3 -0.26 0.07 -0.41 -0.04 2.34 1.69 2jp7A12 ALA 595 H -0.13 0.33 -0.31 -0.55 8.40 7.74 2jp7A12 ALA 595 HA -0.07 0.08 0.99 -0.75 4.34 4.59 2jp7A12 ALA 595 HB3 -0.52 0.04 0.11 -0.04 1.41 1.00 2jp7A12 PHE 596 H 0.24 0.44 0.24 -0.55 8.34 8.72 2jp7A12 PHE 596 HA 0.01 0.54 0.68 -0.75 4.62 5.09 2jp7A12 PHE 596 HB2 0.00 -0.17 0.20 -0.04 3.15 3.14 2jp7A12 PHE 596 HB3 0.04 -0.07 0.06 -0.04 3.06 3.04 2jp7A12 PHE 596 HD2 0.05 0.01 -0.02 -0.04 7.28 7.27 2jp7A12 PHE 596 HE2 0.15 0.01 0.08 -0.04 7.38 7.58 2jp7A12 PHE 596 HZ 0.04 -0.09 0.01 -0.04 7.32 7.23 2jp7A12 VAL 597 H 0.14 0.25 -0.53 -0.55 8.24 7.56 2jp7A12 VAL 597 HA 0.12 0.04 0.22 -0.75 4.13 3.76 2jp7A12 VAL 597 HB 0.24 -0.05 0.06 -0.04 2.12 2.33 2jp7A12 VAL 597 HG13 0.11 0.01 -0.26 -0.04 0.97 0.79 2jp7A12 VAL 597 HG23 0.21 0.05 -0.41 -0.04 0.95 0.76 2jp7A12 GLN 598 H 0.17 0.07 -0.71 -0.55 8.47 7.46 2jp7A12 GLN 598 HA 0.13 0.06 0.23 -0.75 4.36 4.03 2jp7A12 GLN 598 HB2 0.04 -0.01 0.20 -0.04 2.15 2.35 2jp7A12 GLN 598 HB3 0.06 -0.02 0.07 -0.04 2.02 2.08 2jp7A12 GLN 598 HG2 0.03 -0.04 -0.05 -0.04 2.40 2.30 2jp7A12 GLN 598 HG3 0.06 -0.08 -0.32 -0.04 2.39 2.01 2jp7A12 GLN 598 HE21 0.06 -0.11 -0.18 -0.04 6.97 6.70 2jp7A12 GLN 598 HE22 0.05 -0.03 -0.07 -0.04 7.69 7.60 2jp7A12 PHE 599 H 0.23 0.32 -0.42 -0.55 8.34 7.91 2jp7A12 PHE 599 HA 0.03 0.10 -0.10 -0.75 4.62 3.89 2jp7A12 PHE 599 HB2 0.01 0.05 -0.07 -0.04 3.15 3.09 2jp7A12 PHE 599 HB3 -0.06 0.04 0.03 -0.04 3.06 3.04 2jp7A12 PHE 599 HD2 0.02 0.04 -0.01 -0.04 7.28 7.28 2jp7A12 PHE 599 HE2 0.06 -0.03 -0.01 -0.04 7.38 7.35 2jp7A12 PHE 599 HZ 0.09 -0.04 -0.01 -0.04 7.32 7.31