============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 2 1.040 36.143 -23.522 2.875 -99.200 -91.000 TRP6 2 1.020 35.138 -25.487 3.703 -99.200 -91.000 TYR 5 0.840 30.390 -26.993 0.726 -99.200 -91.000 TRP 29 1.040 38.135 -20.307 6.406 -99.200 -91.000 TRP6 29 1.020 37.702 -22.557 6.967 -99.200 -91.000 PHE 35 1.000 26.930 -11.639 5.948 -99.200 -91.000 PHE 49 1.000 29.282 -21.173 17.671 -99.200 -91.000 PHE 60 1.000 24.745 -12.693 17.629 -99.200 -91.000 HIS 66 0.900 22.936 -5.662 18.975 -99.200 -91.000 TYR 67 0.840 21.326 -10.317 13.187 -99.200 -91.000 TYR 78 0.840 19.057 -21.616 16.072 -99.200 -91.000 TYR 100 0.840 15.836 -15.726 9.767 -99.200 -91.000 TYR 119 0.840 27.396 -33.071 2.464 -99.200 -91.000 PHE 125 1.000 35.778 -30.649 4.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prqA1 SER 1 HA -0.49 0.07 0.15 -0.75 4.49 3.46 1prqA1 SER 1 HB2 -0.23 -0.08 0.21 -0.04 3.95 3.81 1prqA1 SER 1 HB3 -0.18 0.09 0.11 -0.04 3.93 3.91 1prqA1 TRP 2 H -0.10 0.21 0.13 -0.55 7.97 7.67 1prqA1 TRP 2 HA 0.30 0.13 0.51 -0.75 4.62 4.80 1prqA1 TRP 2 HB2 0.21 0.15 -0.08 -0.04 3.23 3.48 1prqA1 TRP 2 HB3 0.25 -0.03 -0.01 -0.04 3.23 3.40 1prqA1 TRP 2 HD1 -0.08 0.09 0.06 -0.04 7.22 7.25 1prqA1 TRP 2 HE1 -0.68 0.04 -0.02 -0.04 10.20 9.50 1prqA1 TRP 2 HE3 0.12 -0.06 -0.02 -0.04 7.59 7.59 1prqA1 TRP 2 HZ2 -0.26 0.04 -0.06 -0.04 7.44 7.13 1prqA1 TRP 2 HZ3 -0.38 -0.00 -0.06 -0.04 7.13 6.64 1prqA1 TRP 2 HH2 -1.09 0.03 -0.07 -0.04 7.19 6.02 1prqA1 GLN 3 H 0.14 0.17 -0.12 -0.55 8.47 8.11 1prqA1 GLN 3 HA 0.17 0.02 0.33 -0.75 4.36 4.13 1prqA1 GLN 3 HB2 0.10 0.04 0.13 -0.04 2.15 2.37 1prqA1 GLN 3 HB3 0.03 0.09 -0.03 -0.04 2.02 2.07 1prqA1 GLN 3 HG2 0.05 0.06 0.01 -0.04 2.40 2.48 1prqA1 GLN 3 HG3 0.06 -0.04 0.02 -0.04 2.39 2.38 1prqA1 GLN 3 HE21 0.10 0.44 -0.01 -0.04 6.97 7.47 1prqA1 GLN 3 HE22 0.08 -0.06 -0.01 -0.04 7.69 7.65 1prqA1 THR 4 H -0.05 0.38 -0.46 -0.55 8.28 7.60 1prqA1 THR 4 HA -0.05 0.07 0.42 -0.75 4.39 4.07 1prqA1 THR 4 HB -0.15 0.04 0.05 -0.04 4.32 4.22 1prqA1 THR 4 HG23 -0.46 0.10 0.05 -0.04 1.22 0.87 1prqA1 TYR 5 H 0.05 0.29 -0.20 -0.55 8.29 7.88 1prqA1 TYR 5 HA 0.05 -0.02 0.37 -0.75 4.56 4.21 1prqA1 TYR 5 HB2 0.26 0.16 0.10 -0.04 3.06 3.54 1prqA1 TYR 5 HB3 0.16 -0.00 -0.06 -0.04 2.98 3.03 1prqA1 TYR 5 HD2 0.11 -0.02 0.03 -0.04 7.15 7.23 1prqA1 TYR 5 HE2 -0.15 0.03 -0.05 -0.04 6.85 6.64 1prqA1 VAL 6 H 0.22 0.34 -0.30 -0.55 8.24 7.95 1prqA1 VAL 6 HA 0.13 0.05 0.32 -0.75 4.13 3.88 1prqA1 VAL 6 HB 0.13 0.08 -0.05 -0.04 2.12 2.24 1prqA1 VAL 6 HG13 0.10 -0.03 -0.34 -0.04 0.97 0.65 1prqA1 VAL 6 HG23 0.19 0.04 -0.29 -0.04 0.95 0.85 1prqA1 ASP 7 H 0.06 0.52 -0.15 -0.55 8.40 8.29 1prqA1 ASP 7 HA 0.03 0.03 0.45 -0.75 4.63 4.40 1prqA1 ASP 7 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 1prqA1 ASP 7 HB3 0.01 -0.00 -0.02 -0.04 2.70 2.64 1prqA1 THR 8 H 0.00 0.79 0.07 -0.55 8.28 8.59 1prqA1 THR 8 HA -0.00 0.18 0.81 -0.75 4.39 4.63 1prqA1 THR 8 HB -0.05 0.03 0.13 -0.04 4.32 4.38 1prqA1 THR 8 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.97 1prqA1 ASN 9 H 0.04 0.17 0.07 -0.55 8.53 8.26 1prqA1 ASN 9 HA 0.02 0.11 0.48 -0.75 4.76 4.62 1prqA1 ASN 9 HB2 0.22 0.04 0.10 -0.04 2.88 3.21 1prqA1 ASN 9 HB3 0.10 -0.01 0.05 -0.04 2.79 2.90 1prqA1 ASN 9 HD21 -0.09 0.02 -0.06 -0.04 7.03 6.86 1prqA1 ASN 9 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 1prqA1 LEU 10 H 0.06 0.14 -0.55 -0.55 8.37 7.48 1prqA1 LEU 10 HA 0.03 0.18 0.89 -0.75 4.35 4.70 1prqA1 LEU 10 HB2 0.07 0.07 0.18 -0.04 1.64 1.93 1prqA1 LEU 10 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1prqA1 LEU 10 HG 0.09 0.01 -0.35 -0.04 1.64 1.35 1prqA1 LEU 10 HD13 0.08 -0.02 -0.18 -0.04 0.93 0.76 1prqA1 LEU 10 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 1prqA1 VAL 11 H 0.03 0.51 0.14 -0.55 8.24 8.37 1prqA1 VAL 11 HA 0.00 0.15 0.28 -0.75 4.13 3.80 1prqA1 VAL 11 HB 0.02 0.04 0.12 -0.04 2.12 2.26 1prqA1 VAL 11 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 1prqA1 VAL 11 HG23 -0.01 -0.03 -0.12 -0.04 0.95 0.76 1prqA1 GLY 12 H 0.02 0.11 -0.51 -0.55 8.43 7.50 1prqA1 GLY 12 HA2 0.01 -0.03 0.42 -0.51 4.01 3.90 1prqA1 GLY 12 HA3 0.01 0.13 0.43 -0.51 4.01 4.07 1prqA1 THR 13 H 0.01 0.36 -0.40 -0.55 8.28 7.70 1prqA1 THR 13 HA 0.00 0.06 0.45 -0.75 4.39 4.14 1prqA1 THR 13 HB 0.00 -0.05 0.10 -0.04 4.32 4.32 1prqA1 THR 13 HG23 0.01 0.01 -0.06 -0.04 1.22 1.13 1prqA1 GLY 14 H 0.01 0.50 -0.49 -0.55 8.43 7.90 1prqA1 GLY 14 HA2 0.01 0.09 0.29 -0.51 4.01 3.88 1prqA1 GLY 14 HA3 0.00 0.06 0.43 -0.51 4.01 3.99 1prqA1 ALA 15 H 0.01 0.08 -0.50 -0.55 8.40 7.44 1prqA1 ALA 15 HA -0.00 0.11 0.47 -0.75 4.34 4.17 1prqA1 ALA 15 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.29 1prqA1 VAL 16 H 0.01 0.25 -0.16 -0.55 8.24 7.78 1prqA1 VAL 16 HA 0.06 0.13 0.76 -0.75 4.13 4.33 1prqA1 VAL 16 HB -0.01 0.16 0.06 -0.04 2.12 2.29 1prqA1 VAL 16 HG13 0.02 -0.02 -0.28 -0.04 0.97 0.65 1prqA1 VAL 16 HG23 -0.01 0.01 -0.38 -0.04 0.95 0.52 1prqA1 THR 17 H -0.00 0.39 0.30 -0.55 8.28 8.42 1prqA1 THR 17 HA -0.01 0.20 0.76 -0.75 4.39 4.59 1prqA1 THR 17 HB -0.02 0.01 0.04 -0.04 4.32 4.31 1prqA1 THR 17 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 1prqA1 GLN 18 H -0.15 0.30 0.17 -0.55 8.47 8.24 1prqA1 GLN 18 HA -0.19 0.22 0.91 -0.75 4.36 4.54 1prqA1 GLN 18 HB2 -0.71 -0.05 -0.03 -0.04 2.15 1.31 1prqA1 GLN 18 HB3 -1.08 -0.04 0.03 -0.04 2.02 0.89 1prqA1 GLN 18 HG2 -0.11 0.15 -0.18 -0.04 2.40 2.22 1prqA1 GLN 18 HG3 -0.14 -0.11 -0.38 -0.04 2.39 1.72 1prqA1 GLN 18 HE21 0.12 0.07 -0.07 -0.04 6.97 7.04 1prqA1 GLN 18 HE22 -0.17 -0.06 -0.09 -0.04 7.69 7.32 1prqA1 ALA 19 H -0.24 0.21 0.25 -0.55 8.40 8.08 1prqA1 ALA 19 HA -0.14 0.20 0.60 -0.75 4.34 4.25 1prqA1 ALA 19 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 1prqA1 ALA 20 H 0.11 0.60 0.44 -0.55 8.40 9.00 1prqA1 ALA 20 HA 0.17 0.23 0.90 -0.75 4.34 4.89 1prqA1 ALA 20 HB3 0.19 -0.02 -0.00 -0.04 1.41 1.53 1prqA1 ILE 21 H 0.06 0.45 0.37 -0.55 8.25 8.58 1prqA1 ILE 21 HA -0.13 0.29 1.11 -0.75 4.18 4.70 1prqA1 ILE 21 HB 0.09 -0.15 0.10 -0.04 1.89 1.89 1prqA1 ILE 21 HG12 0.16 -0.05 -0.29 -0.04 1.49 1.26 1prqA1 ILE 21 HG13 0.37 -0.02 -0.07 -0.04 1.21 1.44 1prqA1 ILE 21 HG23 -0.56 0.02 -0.10 -0.04 0.93 0.25 1prqA1 ILE 21 HD13 0.05 0.02 -0.07 -0.04 0.88 0.84 1prqA1 LEU 22 H -0.39 0.75 0.37 -0.55 8.37 8.55 1prqA1 LEU 22 HA -0.50 0.19 1.19 -0.75 4.35 4.48 1prqA1 LEU 22 HB2 -0.27 -0.00 0.02 -0.04 1.64 1.35 1prqA1 LEU 22 HB3 -0.31 0.16 -0.10 -0.04 1.64 1.35 1prqA1 LEU 22 HG -0.15 0.07 -0.48 -0.04 1.64 1.04 1prqA1 LEU 22 HD13 -0.09 -0.01 -0.37 -0.04 0.93 0.41 1prqA1 LEU 22 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 1prqA1 GLY 23 H -0.69 0.48 0.27 -0.55 8.43 7.94 1prqA1 GLY 23 HA2 -1.24 0.33 0.83 -0.51 4.01 3.42 1prqA1 GLY 23 HA3 -0.43 -0.00 0.39 -0.51 4.01 3.45 1prqA1 LEU 24 H -0.14 0.31 0.15 -0.55 8.37 8.14 1prqA1 LEU 24 HA -0.14 0.14 0.27 -0.75 4.35 3.87 1prqA1 LEU 24 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.59 1prqA1 LEU 24 HB3 -0.05 0.06 0.08 -0.04 1.64 1.68 1prqA1 LEU 24 HG -0.09 0.08 -0.02 -0.04 1.64 1.57 1prqA1 LEU 24 HD13 -0.05 0.04 -0.03 -0.04 0.93 0.86 1prqA1 LEU 24 HD23 -0.18 -0.00 -0.34 -0.04 0.89 0.33 1prqA1 ASP 25 H -0.06 -0.02 -0.50 -0.55 8.40 7.28 1prqA1 ASP 25 HA -0.01 0.23 0.60 -0.75 4.63 4.69 1prqA1 ASP 25 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 1prqA1 ASP 25 HB3 0.02 0.06 0.04 -0.04 2.70 2.78 1prqA1 GLY 26 H -0.11 0.39 -0.28 -0.55 8.43 7.88 1prqA1 GLY 26 HA2 -0.09 0.13 0.03 -0.51 4.01 3.57 1prqA1 GLY 26 HA3 -0.05 0.11 0.21 -0.51 4.01 3.76 1prqA1 ASN 27 H -0.06 -0.02 -0.17 -0.55 8.53 7.74 1prqA1 ASN 27 HA -0.02 0.12 0.59 -0.75 4.76 4.69 1prqA1 ASN 27 HB2 0.06 -0.07 0.02 -0.04 2.88 2.85 1prqA1 ASN 27 HB3 0.09 0.11 -0.07 -0.04 2.79 2.88 1prqA1 ASN 27 HD21 0.03 0.03 -0.03 -0.04 7.03 7.02 1prqA1 ASN 27 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 1prqA1 THR 28 H 0.01 0.15 0.17 -0.55 8.28 8.06 1prqA1 THR 28 HA -0.06 0.18 0.69 -0.75 4.39 4.44 1prqA1 THR 28 HB 0.04 0.01 0.16 -0.04 4.32 4.48 1prqA1 THR 28 HG23 0.07 0.01 -0.23 -0.04 1.22 1.03 1prqA1 TRP 29 H 0.08 0.82 0.48 -0.55 7.97 8.81 1prqA1 TRP 29 HA 0.04 0.17 0.79 -0.75 4.62 4.86 1prqA1 TRP 29 HB2 -0.20 0.05 -0.03 -0.04 3.23 3.00 1prqA1 TRP 29 HB3 0.07 -0.08 0.07 -0.04 3.23 3.24 1prqA1 TRP 29 HD1 -0.04 0.04 -0.33 -0.04 7.22 6.85 1prqA1 TRP 29 HE1 -0.06 -0.05 -0.02 -0.04 10.20 10.02 1prqA1 TRP 29 HE3 -2.36 -0.05 -0.11 -0.04 7.59 5.03 1prqA1 TRP 29 HZ2 -0.09 -0.02 0.06 -0.04 7.44 7.34 1prqA1 TRP 29 HZ3 -1.40 -0.01 -0.12 -0.04 7.13 5.56 1prqA1 TRP 29 HH2 -0.17 0.04 -0.09 -0.04 7.19 6.93 1prqA1 ALA 30 H 0.18 0.18 0.14 -0.55 8.40 8.35 1prqA1 ALA 30 HA 0.19 0.09 0.38 -0.75 4.34 4.24 1prqA1 ALA 30 HB3 0.31 0.03 -0.14 -0.04 1.41 1.57 1prqA1 THR 31 H 0.12 0.25 0.17 -0.55 8.28 8.28 1prqA1 THR 31 HA 0.18 0.23 1.18 -0.75 4.39 5.22 1prqA1 THR 31 HB 0.09 -0.15 -0.06 -0.04 4.32 4.15 1prqA1 THR 31 HG23 0.08 0.01 -0.02 -0.04 1.22 1.24 1prqA1 SER 32 H 0.23 0.45 0.36 -0.55 8.46 8.96 1prqA1 SER 32 HA 0.09 0.10 0.63 -0.75 4.49 4.56 1prqA1 SER 32 HB2 0.04 0.08 0.18 -0.04 3.95 4.21 1prqA1 SER 32 HB3 0.05 0.02 0.12 -0.04 3.93 4.08 1prqA1 ALA 33 H 0.06 0.14 0.17 -0.55 8.40 8.22 1prqA1 ALA 33 HA 0.06 0.00 0.42 -0.75 4.34 4.07 1prqA1 ALA 33 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 1prqA1 GLY 34 H 0.07 0.11 0.17 -0.55 8.43 8.23 1prqA1 GLY 34 HA2 0.06 -0.03 0.33 -0.51 4.01 3.86 1prqA1 GLY 34 HA3 0.07 0.09 0.43 -0.51 4.01 4.09 1prqA1 PHE 35 H 0.21 0.62 -0.51 -0.55 8.34 8.11 1prqA1 PHE 35 HA 0.02 0.10 0.60 -0.75 4.62 4.59 1prqA1 PHE 35 HB2 0.03 0.03 -0.01 -0.04 3.15 3.16 1prqA1 PHE 35 HB3 0.03 -0.02 0.16 -0.04 3.06 3.18 1prqA1 PHE 35 HD2 0.03 0.10 -0.13 -0.04 7.28 7.24 1prqA1 PHE 35 HE2 0.03 0.05 -0.25 -0.04 7.38 7.16 1prqA1 PHE 35 HZ 0.02 0.01 -0.25 -0.04 7.32 7.06 1prqA1 ALA 36 H -0.20 0.25 0.11 -0.55 8.40 8.02 1prqA1 ALA 36 HA -0.22 0.20 1.06 -0.75 4.34 4.63 1prqA1 ALA 36 HB3 -0.07 0.01 -0.08 -0.04 1.41 1.24 1prqA1 VAL 37 H -0.32 0.24 0.00 -0.55 8.24 7.61 1prqA1 VAL 37 HA -0.22 -0.01 0.73 -0.75 4.13 3.87 1prqA1 VAL 37 HB -0.18 0.01 0.06 -0.04 2.12 1.97 1prqA1 VAL 37 HG13 -0.07 0.04 -0.17 -0.04 0.97 0.73 1prqA1 VAL 37 HG23 -0.42 -0.00 -0.17 -0.04 0.95 0.32 1prqA1 THR 38 H -0.07 0.07 0.16 -0.55 8.28 7.88 1prqA1 THR 38 HA -0.04 0.20 0.48 -0.75 4.39 4.28 1prqA1 THR 38 HB -0.02 0.09 0.15 -0.04 4.32 4.50 1prqA1 THR 38 HG23 -0.04 0.03 0.07 -0.04 1.22 1.24 1prqA1 PRO 39 HA -0.03 0.21 0.35 -0.51 4.44 4.47 1prqA1 PRO 39 HB2 -0.01 0.08 -0.06 -0.04 2.28 2.25 1prqA1 PRO 39 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 1prqA1 PRO 39 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1prqA1 PRO 39 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 1prqA1 PRO 39 HD2 -0.02 0.07 0.27 -0.04 3.68 3.95 1prqA1 PRO 39 HD3 -0.02 0.21 0.22 -0.04 3.65 4.02 1prqA1 ALA 40 H -0.01 0.09 -0.27 -0.55 8.40 7.66 1prqA1 ALA 40 HA -0.01 0.13 0.42 -0.75 4.34 4.13 1prqA1 ALA 40 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1prqA1 GLN 41 H -0.01 0.04 -0.19 -0.55 8.47 7.76 1prqA1 GLN 41 HA 0.01 0.08 0.35 -0.75 4.36 4.05 1prqA1 GLN 41 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 1prqA1 GLN 41 HB3 0.03 0.17 0.06 -0.04 2.02 2.24 1prqA1 GLN 41 HG2 0.03 0.11 -0.04 -0.04 2.40 2.46 1prqA1 GLN 41 HG3 0.00 -0.07 0.05 -0.04 2.39 2.34 1prqA1 GLN 41 HE21 -0.01 -0.08 0.07 -0.04 6.97 6.92 1prqA1 GLN 41 HE22 0.01 0.13 -0.05 -0.04 7.69 7.73 1prqA1 GLY 42 H -0.03 0.52 -0.29 -0.55 8.43 8.08 1prqA1 GLY 42 HA2 -0.05 -0.02 0.39 -0.51 4.01 3.81 1prqA1 GLY 42 HA3 -0.06 0.41 0.35 -0.51 4.01 4.20 1prqA1 GLN 43 H -0.03 0.76 0.02 -0.55 8.47 8.67 1prqA1 GLN 43 HA -0.03 0.06 0.35 -0.75 4.36 3.99 1prqA1 GLN 43 HB2 -0.02 0.15 0.18 -0.04 2.15 2.41 1prqA1 GLN 43 HB3 -0.02 0.03 0.20 -0.04 2.02 2.19 1prqA1 GLN 43 HG2 -0.02 -0.02 -0.26 -0.04 2.40 2.07 1prqA1 GLN 43 HG3 -0.01 -0.01 0.00 -0.04 2.39 2.33 1prqA1 GLN 43 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1prqA1 GLN 43 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1prqA1 THR 44 H -0.03 0.54 -0.23 -0.55 8.28 8.02 1prqA1 THR 44 HA -0.04 0.01 0.35 -0.75 4.39 3.96 1prqA1 THR 44 HB -0.01 0.11 0.14 -0.04 4.32 4.52 1prqA1 THR 44 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.00 1prqA1 LEU 45 H -0.08 0.38 -0.37 -0.55 8.37 7.76 1prqA1 LEU 45 HA -0.33 0.03 0.45 -0.75 4.35 3.76 1prqA1 LEU 45 HB2 -0.12 0.10 0.07 -0.04 1.64 1.64 1prqA1 LEU 45 HB3 -0.09 0.12 0.08 -0.04 1.64 1.72 1prqA1 LEU 45 HG -0.15 -0.00 -0.23 -0.04 1.64 1.21 1prqA1 LEU 45 HD13 -0.63 -0.01 -0.09 -0.04 0.93 0.16 1prqA1 LEU 45 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.63 1prqA1 ALA 46 H -0.05 0.54 -0.10 -0.55 8.40 8.25 1prqA1 ALA 46 HA 0.18 0.01 0.26 -0.75 4.34 4.04 1prqA1 ALA 46 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 1prqA1 SER 47 H -0.04 0.48 -0.29 -0.55 8.46 8.06 1prqA1 SER 47 HA 0.00 0.08 0.52 -0.75 4.49 4.34 1prqA1 SER 47 HB2 -0.04 0.11 0.05 -0.04 3.95 4.04 1prqA1 SER 47 HB3 -0.02 -0.06 -0.02 -0.04 3.93 3.78 1prqA1 ALA 48 H -0.14 0.36 -0.37 -0.55 8.40 7.70 1prqA1 ALA 48 HA -0.12 0.13 0.05 -0.75 4.34 3.64 1prqA1 ALA 48 HB3 -0.34 0.06 0.05 -0.04 1.41 1.14 1prqA1 PHE 49 H -0.06 0.30 -0.76 -0.55 8.34 7.27 1prqA1 PHE 49 HA -0.07 0.08 0.23 -0.75 4.62 4.11 1prqA1 PHE 49 HB2 -0.08 0.24 0.00 -0.04 3.15 3.28 1prqA1 PHE 49 HB3 -0.06 -0.01 -0.03 -0.04 3.06 2.92 1prqA1 PHE 49 HD2 -0.09 0.07 -0.16 -0.04 7.28 7.06 1prqA1 PHE 49 HE2 -0.11 -0.13 -0.51 -0.04 7.38 6.59 1prqA1 PHE 49 HZ -0.13 -0.08 -0.42 -0.04 7.32 6.65 1prqA1 ASN 50 H 0.03 0.53 -0.54 -0.55 8.53 8.01 1prqA1 ASN 50 HA 0.04 0.10 0.77 -0.75 4.76 4.92 1prqA1 ASN 50 HB2 0.01 0.04 0.17 -0.04 2.88 3.06 1prqA1 ASN 50 HB3 0.01 -0.08 0.03 -0.04 2.79 2.70 1prqA1 ASN 50 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.98 1prqA1 ASN 50 HD22 0.01 -0.05 0.05 -0.04 7.74 7.71 1prqA1 ASN 51 H -0.02 0.64 0.05 -0.55 8.53 8.66 1prqA1 ASN 51 HA -0.01 0.13 0.95 -0.75 4.76 5.08 1prqA1 ASN 51 HB2 -0.01 0.03 -0.06 -0.04 2.88 2.80 1prqA1 ASN 51 HB3 -0.01 0.02 0.11 -0.04 2.79 2.87 1prqA1 ASN 51 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 1prqA1 ASN 51 HD22 -0.01 0.03 0.01 -0.04 7.74 7.72 1prqA1 ALA 52 H -0.03 0.23 -0.05 -0.55 8.40 8.00 1prqA1 ALA 52 HA -0.10 0.09 0.46 -0.75 4.34 4.04 1prqA1 ALA 52 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.34 1prqA1 ASP 53 H -0.02 0.08 -0.31 -0.55 8.40 7.60 1prqA1 ASP 53 HA -0.00 0.01 0.30 -0.75 4.63 4.18 1prqA1 ASP 53 HB2 -0.01 0.03 0.04 -0.04 2.71 2.73 1prqA1 ASP 53 HB3 -0.00 0.02 -0.09 -0.04 2.70 2.59 1prqA1 PRO 54 HA 0.01 0.03 0.45 -0.51 4.44 4.42 1prqA1 PRO 54 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.26 1prqA1 PRO 54 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 1prqA1 PRO 54 HG2 -0.03 0.14 -0.02 -0.04 2.03 2.08 1prqA1 PRO 54 HG3 -0.01 -0.01 0.02 -0.04 2.03 1.98 1prqA1 PRO 54 HD2 -0.03 0.28 -0.44 -0.04 3.68 3.45 1prqA1 PRO 54 HD3 -0.01 0.02 0.01 -0.04 3.65 3.62 1prqA1 ILE 55 H -0.02 0.62 -0.35 -0.55 8.25 7.95 1prqA1 ILE 55 HA 0.06 0.27 0.81 -0.75 4.18 4.56 1prqA1 ILE 55 HB -0.09 0.02 0.03 -0.04 1.89 1.81 1prqA1 ILE 55 HG12 -0.24 -0.06 -0.16 -0.04 1.49 0.98 1prqA1 ILE 55 HG13 0.26 -0.07 -0.32 -0.04 1.21 1.04 1prqA1 ILE 55 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.64 1prqA1 ILE 55 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 1prqA1 ARG 56 H 0.01 0.33 0.01 -0.55 8.46 8.26 1prqA1 ARG 56 HA 0.05 0.05 0.40 -0.75 4.34 4.09 1prqA1 ARG 56 HB2 0.01 0.11 0.15 -0.04 1.90 2.13 1prqA1 ARG 56 HB3 0.02 -0.00 -0.07 -0.04 1.80 1.71 1prqA1 ARG 56 HG2 0.02 0.03 -0.03 -0.04 1.67 1.65 1prqA1 ARG 56 HG3 0.00 0.01 -0.07 -0.04 1.67 1.57 1prqA1 ARG 56 HD2 -0.00 -0.08 -0.22 -0.04 3.22 2.88 1prqA1 ARG 56 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 1prqA1 ALA 57 H 0.03 0.20 -0.07 -0.55 8.40 8.02 1prqA1 ALA 57 HA 0.03 0.16 0.69 -0.75 4.34 4.47 1prqA1 ALA 57 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 1prqA1 SER 58 H 0.07 0.15 -0.16 -0.55 8.46 7.97 1prqA1 SER 58 HA 0.08 0.20 0.92 -0.75 4.49 4.94 1prqA1 SER 58 HB2 0.08 -0.05 0.14 -0.04 3.95 4.08 1prqA1 SER 58 HB3 0.05 -0.05 -0.05 -0.04 3.93 3.83 1prqA1 GLY 59 H 0.11 0.21 -0.09 -0.55 8.43 8.12 1prqA1 GLY 59 HA2 0.14 -0.06 0.46 -0.51 4.01 4.04 1prqA1 GLY 59 HA3 -0.02 0.15 0.59 -0.51 4.01 4.22 1prqA1 PHE 60 H -0.68 0.52 0.32 -0.55 8.34 7.96 1prqA1 PHE 60 HA -0.09 0.14 0.70 -0.75 4.62 4.62 1prqA1 PHE 60 HB2 -0.06 0.01 -0.01 -0.04 3.15 3.05 1prqA1 PHE 60 HB3 -0.07 0.11 -0.16 -0.04 3.06 2.89 1prqA1 PHE 60 HD2 -0.05 0.03 -0.32 -0.04 7.28 6.90 1prqA1 PHE 60 HE2 -0.10 -0.02 -0.26 -0.04 7.38 6.96 1prqA1 PHE 60 HZ -0.14 -0.02 -0.32 -0.04 7.32 6.79 1prqA1 ASP 61 H 0.09 0.16 0.15 -0.55 8.40 8.24 1prqA1 ASP 61 HA -0.08 0.22 0.81 -0.75 4.63 4.82 1prqA1 ASP 61 HB2 0.07 0.02 0.09 -0.04 2.71 2.85 1prqA1 ASP 61 HB3 0.05 -0.13 -0.17 -0.04 2.70 2.40 1prqA1 LEU 62 H 0.07 0.72 0.13 -0.55 8.37 8.75 1prqA1 LEU 62 HA 0.09 -0.00 0.65 -0.75 4.35 4.34 1prqA1 LEU 62 HB2 0.28 0.04 -0.41 -0.04 1.64 1.52 1prqA1 LEU 62 HB3 0.35 0.02 0.01 -0.04 1.64 1.98 1prqA1 LEU 62 HG 0.19 -0.06 -0.13 -0.04 1.64 1.60 1prqA1 LEU 62 HD13 0.12 -0.00 -0.09 -0.04 0.93 0.92 1prqA1 LEU 62 HD23 0.15 0.00 -0.20 -0.04 0.89 0.80 1prqA1 ALA 63 H -0.02 0.06 0.12 -0.55 8.40 8.02 1prqA1 ALA 63 HA -0.06 0.12 0.46 -0.75 4.34 4.10 1prqA1 ALA 63 HB3 -0.06 0.03 -0.09 -0.04 1.41 1.25 1prqA1 GLY 64 H 0.01 -0.00 -0.14 -0.55 8.43 7.75 1prqA1 GLY 64 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.73 1prqA1 GLY 64 HA3 0.01 0.14 0.48 -0.51 4.01 4.13 1prqA1 VAL 65 H 0.01 0.31 -0.44 -0.55 8.24 7.58 1prqA1 VAL 65 HA -0.13 0.21 0.97 -0.75 4.13 4.42 1prqA1 VAL 65 HB -0.10 0.06 0.02 -0.04 2.12 2.06 1prqA1 VAL 65 HG13 -0.68 -0.01 -0.19 -0.04 0.97 0.05 1prqA1 VAL 65 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.75 1prqA1 HIS 66 H -0.15 0.19 0.08 -0.55 8.41 7.99 1prqA1 HIS 66 HA -0.22 0.14 0.81 -0.75 4.63 4.61 1prqA1 HIS 66 HB2 -0.12 -0.05 -0.04 -0.04 3.26 3.01 1prqA1 HIS 66 HB3 -0.17 -0.02 0.07 -0.04 3.20 3.04 1prqA1 HIS 66 HD2 -0.12 -0.10 -0.48 -0.04 6.97 6.23 1prqA1 HIS 66 HE1 -0.01 0.22 -0.08 -0.04 7.75 7.83 1prqA1 TYR 67 H -0.74 0.73 0.29 -0.55 8.29 8.02 1prqA1 TYR 67 HA -0.22 0.24 0.85 -0.75 4.56 4.68 1prqA1 TYR 67 HB2 -1.28 0.04 -0.02 -0.04 3.06 1.77 1prqA1 TYR 67 HB3 -0.43 -0.09 -0.11 -0.04 2.98 2.30 1prqA1 TYR 67 HD2 -0.30 0.02 -0.30 -0.04 7.15 6.52 1prqA1 TYR 67 HE2 -0.11 0.00 -0.20 -0.04 6.85 6.50 1prqA1 VAL 68 H 0.00 0.63 0.38 -0.55 8.24 8.70 1prqA1 VAL 68 HA 0.02 0.13 0.75 -0.75 4.13 4.28 1prqA1 VAL 68 HB 0.06 0.09 0.06 -0.04 2.12 2.28 1prqA1 VAL 68 HG13 0.06 0.02 0.00 -0.04 0.97 1.01 1prqA1 VAL 68 HG23 0.05 0.02 -0.05 -0.04 0.95 0.93 1prqA1 THR 69 H 0.10 0.20 0.17 -0.55 8.28 8.20 1prqA1 THR 69 HA 0.26 0.08 0.60 -0.75 4.39 4.57 1prqA1 THR 69 HB 0.10 0.06 0.12 -0.04 4.32 4.55 1prqA1 THR 69 HG23 0.08 -0.02 -0.30 -0.04 1.22 0.93 1prqA1 LEU 70 H 0.15 0.60 0.44 -0.55 8.37 9.01 1prqA1 LEU 70 HA 0.06 0.12 0.63 -0.75 4.35 4.40 1prqA1 LEU 70 HB2 0.11 -0.06 0.03 -0.04 1.64 1.67 1prqA1 LEU 70 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 1prqA1 LEU 70 HG 0.10 0.01 -0.12 -0.04 1.64 1.59 1prqA1 LEU 70 HD13 0.10 -0.01 -0.13 -0.04 0.93 0.85 1prqA1 LEU 70 HD23 0.05 0.00 -0.12 -0.04 0.89 0.79 1prqA1 ARG 71 H 0.14 0.34 0.30 -0.55 8.46 8.68 1prqA1 ARG 71 HA 0.03 0.24 0.66 -0.75 4.34 4.52 1prqA1 ARG 71 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 1prqA1 ARG 71 HB3 -0.03 0.04 -0.06 -0.04 1.80 1.71 1prqA1 ARG 71 HG2 -0.14 -0.06 -0.04 -0.04 1.67 1.39 1prqA1 ARG 71 HG3 0.17 0.02 -0.34 -0.04 1.67 1.49 1prqA1 ARG 71 HD2 -0.10 0.02 -0.05 -0.04 3.22 3.05 1prqA1 ARG 71 HD3 -0.10 -0.04 -0.09 -0.04 3.22 2.95 1prqA1 ALA 72 H 0.03 0.29 0.13 -0.55 8.40 8.31 1prqA1 ALA 72 HA 0.01 0.23 0.83 -0.75 4.34 4.66 1prqA1 ALA 72 HB3 -0.07 0.03 -0.04 -0.04 1.41 1.28 1prqA1 ASP 73 H 0.07 0.49 0.20 -0.55 8.40 8.61 1prqA1 ASP 73 HA 0.04 0.17 0.58 -0.75 4.63 4.67 1prqA1 ASP 73 HB2 0.05 -0.07 0.26 -0.04 2.71 2.91 1prqA1 ASP 73 HB3 0.04 0.10 -0.00 -0.04 2.70 2.80 1prqA1 ASP 74 H 0.06 0.10 0.17 -0.55 8.40 8.19 1prqA1 ASP 74 HA 0.14 0.39 0.53 -0.75 4.63 4.93 1prqA1 ASP 74 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 1prqA1 ASP 74 HB3 0.03 0.02 0.16 -0.04 2.70 2.87 1prqA1 ARG 75 H 0.10 -0.12 -0.21 -0.55 8.46 7.68 1prqA1 ARG 75 HA -0.10 0.34 1.15 -0.75 4.34 4.97 1prqA1 ARG 75 HB2 -0.00 0.02 -0.01 -0.04 1.90 1.87 1prqA1 ARG 75 HB3 0.05 -0.09 0.11 -0.04 1.80 1.82 1prqA1 ARG 75 HG2 -0.00 -0.07 -0.20 -0.04 1.67 1.36 1prqA1 ARG 75 HG3 -0.05 0.17 0.08 -0.04 1.67 1.82 1prqA1 ARG 75 HD2 0.00 0.02 -0.01 -0.04 3.22 3.18 1prqA1 ARG 75 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.14 1prqA1 SER 76 H 0.16 -0.00 0.09 -0.55 8.46 8.16 1prqA1 SER 76 HA 0.24 0.38 1.23 -0.75 4.49 5.58 1prqA1 SER 76 HB2 0.31 -0.05 -0.05 -0.04 3.95 4.12 1prqA1 SER 76 HB3 -0.05 0.05 0.01 -0.04 3.93 3.90 1prqA1 ILE 77 H -0.01 0.76 0.32 -0.55 8.25 8.77 1prqA1 ILE 77 HA 0.01 0.25 1.05 -0.75 4.18 4.74 1prqA1 ILE 77 HB -0.38 -0.05 0.08 -0.04 1.89 1.50 1prqA1 ILE 77 HG12 -0.29 -0.02 -0.01 -0.04 1.49 1.13 1prqA1 ILE 77 HG13 -0.66 -0.03 -0.45 -0.04 1.21 0.03 1prqA1 ILE 77 HG23 -0.36 -0.00 -0.18 -0.04 0.93 0.34 1prqA1 ILE 77 HD13 -0.92 0.02 -0.24 -0.04 0.88 -0.30 1prqA1 TYR 78 H 0.27 0.64 0.33 -0.55 8.29 8.98 1prqA1 TYR 78 HA 0.05 0.27 1.02 -0.75 4.56 5.15 1prqA1 TYR 78 HB2 0.04 -0.10 0.25 -0.04 3.06 3.20 1prqA1 TYR 78 HB3 0.06 0.06 0.09 -0.04 2.98 3.14 1prqA1 TYR 78 HD2 0.05 0.05 -0.11 -0.04 7.15 7.09 1prqA1 TYR 78 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 1prqA1 GLY 79 H 0.10 0.47 0.37 -0.55 8.43 8.82 1prqA1 GLY 79 HA2 0.14 0.20 0.98 -0.51 4.01 4.82 1prqA1 GLY 79 HA3 0.07 -0.02 0.23 -0.51 4.01 3.79 1prqA1 LYS 80 H 0.08 0.42 0.37 -0.55 8.42 8.74 1prqA1 LYS 80 HA 0.13 0.08 0.67 -0.75 4.32 4.44 1prqA1 LYS 80 HB2 0.10 0.25 0.20 -0.04 1.87 2.38 1prqA1 LYS 80 HB3 0.12 0.00 -0.29 -0.04 1.79 1.58 1prqA1 LYS 80 HG2 0.07 -0.05 -0.06 -0.04 1.46 1.38 1prqA1 LYS 80 HG3 0.06 -0.05 -0.16 -0.04 1.46 1.27 1prqA1 LYS 80 HD2 0.09 0.08 -0.03 -0.04 1.69 1.80 1prqA1 LYS 80 HD3 0.09 -0.04 -0.09 -0.04 1.68 1.59 1prqA1 LYS 80 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.93 1prqA1 LYS 80 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1prqA1 LYS 81 H 0.06 0.63 -0.08 -0.55 8.42 8.48 1prqA1 LYS 81 HA -0.01 0.11 0.73 -0.75 4.32 4.38 1prqA1 LYS 81 HB2 -0.25 0.10 -0.11 -0.04 1.87 1.58 1prqA1 LYS 81 HB3 -0.12 -0.10 0.13 -0.04 1.79 1.65 1prqA1 LYS 81 HG2 -0.07 -0.06 -0.06 -0.04 1.46 1.23 1prqA1 LYS 81 HG3 -0.10 0.10 0.14 -0.04 1.46 1.56 1prqA1 LYS 81 HD2 -0.29 0.03 0.04 -0.04 1.69 1.43 1prqA1 LYS 81 HD3 -0.13 -0.08 0.03 -0.04 1.68 1.46 1prqA1 LYS 81 HE2 -0.10 -0.04 0.06 -0.04 2.99 2.87 1prqA1 LYS 81 HE3 -0.07 -0.03 0.02 -0.04 2.99 2.86 1prqA1 GLY 82 H 0.01 0.17 0.07 -0.55 8.43 8.14 1prqA1 GLY 82 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1prqA1 GLY 82 HA3 0.01 0.03 0.56 -0.51 4.01 4.09 1prqA1 SER 83 H 0.02 0.11 0.26 -0.55 8.46 8.31 1prqA1 SER 83 HA 0.08 0.24 0.79 -0.75 4.49 4.84 1prqA1 SER 83 HB2 0.04 -0.06 0.16 -0.04 3.95 4.05 1prqA1 SER 83 HB3 0.08 0.04 0.20 -0.04 3.93 4.20 1prqA1 ALA 84 H 0.01 0.37 -0.16 -0.55 8.40 8.07 1prqA1 ALA 84 HA -0.08 0.09 0.61 -0.75 4.34 4.21 1prqA1 ALA 84 HB3 -0.04 0.02 0.16 -0.04 1.41 1.52 1prqA1 GLY 85 H -0.68 0.49 0.28 -0.55 8.43 7.97 1prqA1 GLY 85 HA2 -0.10 -0.02 0.42 -0.51 4.01 3.80 1prqA1 GLY 85 HA3 -0.38 0.12 0.39 -0.51 4.01 3.63 1prqA1 VAL 86 H -0.17 0.51 0.29 -0.55 8.24 8.32 1prqA1 VAL 86 HA -0.16 0.33 0.89 -0.75 4.13 4.44 1prqA1 VAL 86 HB -0.50 0.04 -0.17 -0.04 2.12 1.44 1prqA1 VAL 86 HG13 -0.78 -0.03 -0.20 -0.04 0.97 -0.07 1prqA1 VAL 86 HG23 -0.12 -0.01 -0.30 -0.04 0.95 0.48 1prqA1 ILE 87 H -0.05 0.66 0.35 -0.55 8.25 8.66 1prqA1 ILE 87 HA -0.35 0.17 0.92 -0.75 4.18 4.16 1prqA1 ILE 87 HB -0.10 -0.03 0.11 -0.04 1.89 1.83 1prqA1 ILE 87 HG12 -0.01 -0.05 -0.10 -0.04 1.49 1.30 1prqA1 ILE 87 HG13 0.03 0.06 -0.18 -0.04 1.21 1.08 1prqA1 ILE 87 HG23 -0.59 -0.01 -0.06 -0.04 0.93 0.23 1prqA1 ILE 87 HD13 0.12 0.04 -0.20 -0.04 0.88 0.79 1prqA1 THR 88 H -0.22 0.56 0.25 -0.55 8.28 8.33 1prqA1 THR 88 HA -0.03 0.43 1.04 -0.75 4.39 5.07 1prqA1 THR 88 HB -0.09 0.02 0.21 -0.04 4.32 4.42 1prqA1 THR 88 HG23 0.15 -0.00 -0.24 -0.04 1.22 1.08 1prqA1 VAL 89 H -0.03 0.49 0.29 -0.55 8.24 8.44 1prqA1 VAL 89 HA 0.02 0.29 1.04 -0.75 4.13 4.72 1prqA1 VAL 89 HB -0.06 -0.08 0.01 -0.04 2.12 1.95 1prqA1 VAL 89 HG13 -0.05 0.03 -0.13 -0.04 0.97 0.78 1prqA1 VAL 89 HG23 -0.07 -0.02 -0.32 -0.04 0.95 0.50 1prqA1 LYS 90 H -0.36 0.73 0.34 -0.55 8.42 8.58 1prqA1 LYS 90 HA -0.39 0.08 1.00 -0.75 4.32 4.26 1prqA1 LYS 90 HB2 -1.79 -0.08 0.04 -0.04 1.87 0.01 1prqA1 LYS 90 HB3 -0.72 0.08 0.25 -0.04 1.79 1.36 1prqA1 LYS 90 HG2 -0.33 0.27 -0.04 -0.04 1.46 1.32 1prqA1 LYS 90 HG3 -0.43 -0.03 0.02 -0.04 1.46 0.98 1prqA1 LYS 90 HD2 -0.61 -0.06 -0.04 -0.04 1.69 0.94 1prqA1 LYS 90 HD3 -0.53 0.13 0.04 -0.04 1.68 1.27 1prqA1 LYS 90 HE2 -0.18 -0.07 -0.07 -0.04 2.99 2.63 1prqA1 LYS 90 HE3 -0.12 -0.03 -0.03 -0.04 2.99 2.76 1prqA1 THR 91 H -0.22 0.55 0.24 -0.55 8.28 8.29 1prqA1 THR 91 HA -0.09 0.18 0.79 -0.75 4.39 4.51 1prqA1 THR 91 HB -0.01 -0.29 0.20 -0.04 4.32 4.18 1prqA1 THR 91 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.09 1prqA1 SER 92 H -0.01 -0.07 0.12 -0.55 8.46 7.95 1prqA1 SER 92 HA -0.05 0.20 0.56 -0.75 4.49 4.44 1prqA1 SER 92 HB2 0.02 -0.10 -0.07 -0.04 3.95 3.76 1prqA1 SER 92 HB3 -0.01 0.07 0.05 -0.04 3.93 3.99 1prqA1 LYS 93 H 0.00 0.27 -0.01 -0.55 8.42 8.13 1prqA1 LYS 93 HA 0.01 0.19 0.86 -0.75 4.32 4.62 1prqA1 LYS 93 HB2 0.26 0.02 0.02 -0.04 1.87 2.13 1prqA1 LYS 93 HB3 0.32 -0.07 0.08 -0.04 1.79 2.08 1prqA1 LYS 93 HG2 0.15 -0.04 0.02 -0.04 1.46 1.55 1prqA1 LYS 93 HG3 0.08 0.20 -0.45 -0.04 1.46 1.25 1prqA1 LYS 93 HD2 0.16 -0.03 -0.01 -0.04 1.69 1.76 1prqA1 LYS 93 HD3 0.29 -0.04 0.01 -0.04 1.68 1.91 1prqA1 LYS 93 HE2 0.10 -0.06 0.00 -0.04 2.99 2.99 1prqA1 LYS 93 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 1prqA1 SER 94 H -0.17 0.02 0.04 -0.55 8.46 7.80 1prqA1 SER 94 HA -0.69 0.23 1.04 -0.75 4.49 4.32 1prqA1 SER 94 HB2 -0.90 0.04 0.13 -0.04 3.95 3.18 1prqA1 SER 94 HB3 -0.83 -0.03 -0.15 -0.04 3.93 2.88 1prqA1 ILE 95 H -0.53 0.57 0.27 -0.55 8.25 8.02 1prqA1 ILE 95 HA -0.25 0.26 0.83 -0.75 4.18 4.27 1prqA1 ILE 95 HB -0.22 -0.09 -0.03 -0.04 1.89 1.51 1prqA1 ILE 95 HG12 -0.28 0.08 -0.14 -0.04 1.49 1.10 1prqA1 ILE 95 HG13 -0.27 -0.07 -0.73 -0.04 1.21 0.10 1prqA1 ILE 95 HG23 0.04 -0.00 -0.32 -0.04 0.93 0.61 1prqA1 ILE 95 HD13 -0.01 0.02 -0.22 -0.04 0.88 0.63 1prqA1 LEU 96 H -0.13 0.80 0.30 -0.55 8.37 8.79 1prqA1 LEU 96 HA -0.09 0.19 1.03 -0.75 4.35 4.73 1prqA1 LEU 96 HB2 -0.05 -0.08 0.15 -0.04 1.64 1.62 1prqA1 LEU 96 HB3 -0.03 0.04 0.04 -0.04 1.64 1.65 1prqA1 LEU 96 HG -0.11 0.07 -0.01 -0.04 1.64 1.54 1prqA1 LEU 96 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1prqA1 LEU 96 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 1prqA1 VAL 97 H -0.00 0.52 0.30 -0.55 8.24 8.51 1prqA1 VAL 97 HA -0.01 0.22 0.98 -0.75 4.13 4.57 1prqA1 VAL 97 HB 0.15 -0.13 0.13 -0.04 2.12 2.23 1prqA1 VAL 97 HG13 0.15 -0.01 -0.22 -0.04 0.97 0.85 1prqA1 VAL 97 HG23 0.02 0.02 -0.21 -0.04 0.95 0.74 1prqA1 GLY 98 H -0.04 0.74 0.28 -0.55 8.43 8.86 1prqA1 GLY 98 HA2 -0.06 0.19 1.00 -0.51 4.01 4.63 1prqA1 GLY 98 HA3 -0.02 0.01 0.38 -0.51 4.01 3.87 1prqA1 VAL 99 H -0.18 0.56 0.23 -0.55 8.24 8.29 1prqA1 VAL 99 HA -0.17 0.25 1.10 -0.75 4.13 4.56 1prqA1 VAL 99 HB -0.28 -0.14 0.11 -0.04 2.12 1.76 1prqA1 VAL 99 HG13 -0.07 0.03 -0.03 -0.04 0.97 0.87 1prqA1 VAL 99 HG23 -0.12 -0.01 -0.14 -0.04 0.95 0.64 1prqA1 TYR 100 H -0.44 0.62 0.38 -0.55 8.29 8.30 1prqA1 TYR 100 HA -0.03 -0.01 0.97 -0.75 4.56 4.73 1prqA1 TYR 100 HB2 -0.00 -0.00 0.15 -0.04 3.06 3.17 1prqA1 TYR 100 HB3 -0.02 0.11 -0.01 -0.04 2.98 3.02 1prqA1 TYR 100 HD2 -0.00 0.16 -0.20 -0.04 7.15 7.06 1prqA1 TYR 100 HE2 0.03 0.10 -0.25 -0.04 6.85 6.69 1prqA1 ASN 101 H 0.19 0.17 0.19 -0.55 8.53 8.54 1prqA1 ASN 101 HA 0.00 0.17 0.90 -0.75 4.76 5.07 1prqA1 ASN 101 HB2 0.03 -0.05 0.18 -0.04 2.88 3.00 1prqA1 ASN 101 HB3 0.02 0.07 -0.07 -0.04 2.79 2.76 1prqA1 ASN 101 HD21 0.03 0.07 -0.03 -0.04 7.03 7.06 1prqA1 ASN 101 HD22 0.02 0.04 0.00 -0.04 7.74 7.76 1prqA1 GLU 102 H 0.05 0.12 0.10 -0.55 8.60 8.32 1prqA1 GLU 102 HA 0.10 0.33 0.41 -0.75 4.29 4.38 1prqA1 GLU 102 HB2 0.04 0.04 0.17 -0.04 2.09 2.30 1prqA1 GLU 102 HB3 0.04 -0.07 0.10 -0.04 1.99 2.02 1prqA1 GLU 102 HG2 0.03 -0.01 -0.07 -0.04 2.34 2.25 1prqA1 GLU 102 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1prqA1 LYS 103 H 0.07 -0.01 -0.53 -0.55 8.42 7.39 1prqA1 LYS 103 HA 0.03 0.19 0.78 -0.75 4.32 4.57 1prqA1 LYS 103 HB2 0.03 -0.06 -0.00 -0.04 1.87 1.80 1prqA1 LYS 103 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 1prqA1 LYS 103 HG2 0.02 0.02 0.00 -0.04 1.46 1.46 1prqA1 LYS 103 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 1prqA1 LYS 103 HD2 0.02 -0.04 -0.23 -0.04 1.69 1.41 1prqA1 LYS 103 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 1prqA1 LYS 103 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1prqA1 LYS 103 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1prqA1 ILE 104 H 0.09 0.48 -0.04 -0.55 8.25 8.23 1prqA1 ILE 104 HA 0.00 0.21 1.07 -0.75 4.18 4.71 1prqA1 ILE 104 HB 0.08 -0.02 0.03 -0.04 1.89 1.95 1prqA1 ILE 104 HG12 0.08 -0.25 -0.10 -0.04 1.49 1.19 1prqA1 ILE 104 HG13 0.09 0.02 -0.11 -0.04 1.21 1.16 1prqA1 ILE 104 HG23 -0.06 0.14 -0.02 -0.04 0.93 0.94 1prqA1 ILE 104 HD13 0.02 0.07 -0.14 -0.04 0.88 0.79 1prqA1 GLN 105 H -0.05 0.16 0.13 -0.55 8.47 8.16 1prqA1 GLN 105 HA -0.06 0.17 0.47 -0.75 4.36 4.19 1prqA1 GLN 105 HB2 -0.04 0.09 0.20 -0.04 2.15 2.36 1prqA1 GLN 105 HB3 -0.07 -0.31 0.11 -0.04 2.02 1.71 1prqA1 GLN 105 HG2 -0.02 0.09 0.04 -0.04 2.40 2.46 1prqA1 GLN 105 HG3 -0.03 0.00 0.03 -0.04 2.39 2.36 1prqA1 GLN 105 HE21 -0.01 0.02 0.06 -0.04 6.97 7.00 1prqA1 GLN 105 HE22 -0.01 0.04 0.02 -0.04 7.69 7.70 1prqA1 PRO 106 HA -0.87 0.09 0.39 -0.51 4.44 3.54 1prqA1 PRO 106 HB2 -0.06 -0.00 0.02 -0.04 2.28 2.19 1prqA1 PRO 106 HB3 -0.15 0.06 0.03 -0.04 2.02 1.93 1prqA1 PRO 106 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1prqA1 PRO 106 HG3 0.02 0.18 0.04 -0.04 2.03 2.23 1prqA1 PRO 106 HD2 -0.06 0.03 0.22 -0.04 3.68 3.83 1prqA1 PRO 106 HD3 -0.05 0.32 0.33 -0.04 3.65 4.20 1prqA1 GLY 107 H -0.09 0.15 -0.24 -0.55 8.43 7.71 1prqA1 GLY 107 HA2 -0.02 0.07 0.33 -0.51 4.01 3.88 1prqA1 GLY 107 HA3 -0.04 0.08 0.24 -0.51 4.01 3.78 1prqA1 THR 108 H -0.08 0.19 -0.27 -0.55 8.28 7.57 1prqA1 THR 108 HA -0.03 0.06 0.46 -0.75 4.39 4.12 1prqA1 THR 108 HB -0.08 0.21 0.15 -0.04 4.32 4.57 1prqA1 THR 108 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 1prqA1 ALA 109 H -0.15 0.36 -0.21 -0.55 8.40 7.85 1prqA1 ALA 109 HA -0.03 0.06 0.45 -0.75 4.34 4.07 1prqA1 ALA 109 HB3 -0.15 0.06 0.03 -0.04 1.41 1.30 1prqA1 ALA 110 H -0.03 0.48 -0.11 -0.55 8.40 8.19 1prqA1 ALA 110 HA 0.03 -0.01 0.36 -0.75 4.34 3.97 1prqA1 ALA 110 HB3 0.17 0.02 0.04 -0.04 1.41 1.60 1prqA1 ASN 111 H 0.00 0.43 -0.30 -0.55 8.53 8.12 1prqA1 ASN 111 HA 0.02 -0.01 0.32 -0.75 4.76 4.34 1prqA1 ASN 111 HB2 0.00 0.08 0.15 -0.04 2.88 3.08 1prqA1 ASN 111 HB3 -0.00 0.16 0.11 -0.04 2.79 3.02 1prqA1 ASN 111 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 1prqA1 ASN 111 HD22 0.00 0.05 -0.08 -0.04 7.74 7.67 1prqA1 VAL 112 H 0.00 0.37 -0.25 -0.55 8.24 7.81 1prqA1 VAL 112 HA 0.01 0.04 0.41 -0.75 4.13 3.83 1prqA1 VAL 112 HB 0.00 0.06 0.12 -0.04 2.12 2.26 1prqA1 VAL 112 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1prqA1 VAL 112 HG23 -0.00 0.04 0.05 -0.04 0.95 1.00 1prqA1 VAL 113 H 0.00 0.58 -0.05 -0.55 8.24 8.23 1prqA1 VAL 113 HA 0.01 0.03 0.42 -0.75 4.13 3.84 1prqA1 VAL 113 HB -0.03 -0.00 0.09 -0.04 2.12 2.13 1prqA1 VAL 113 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.66 1prqA1 VAL 113 HG23 -0.01 0.06 0.02 -0.04 0.95 0.98 1prqA1 GLU 114 H 0.01 0.58 -0.01 -0.55 8.60 8.64 1prqA1 GLU 114 HA 0.01 -0.02 0.32 -0.75 4.29 3.85 1prqA1 GLU 114 HB2 0.04 0.19 0.04 -0.04 2.09 2.33 1prqA1 GLU 114 HB3 0.05 -0.06 -0.03 -0.04 1.99 1.91 1prqA1 GLU 114 HG2 0.03 -0.08 0.06 -0.04 2.34 2.31 1prqA1 GLU 114 HG3 0.12 -0.01 -0.03 -0.04 2.34 2.38 1prqA1 LYS 115 H 0.03 0.43 -0.48 -0.55 8.42 7.84 1prqA1 LYS 115 HA 0.05 0.06 0.75 -0.75 4.32 4.43 1prqA1 LYS 115 HB2 0.03 0.26 0.16 -0.04 1.87 2.28 1prqA1 LYS 115 HB3 0.04 -0.08 0.02 -0.04 1.79 1.74 1prqA1 LYS 115 HG2 0.04 -0.07 -0.00 -0.04 1.46 1.39 1prqA1 LYS 115 HG3 0.03 0.02 -0.01 -0.04 1.46 1.46 1prqA1 LYS 115 HD2 0.02 0.06 -0.02 -0.04 1.69 1.71 1prqA1 LYS 115 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 1prqA1 LYS 115 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1prqA1 LYS 115 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 1prqA1 LEU 116 H 0.04 0.56 -0.04 -0.55 8.37 8.38 1prqA1 LEU 116 HA 0.08 0.05 0.51 -0.75 4.35 4.24 1prqA1 LEU 116 HB2 0.04 0.27 0.18 -0.04 1.64 2.09 1prqA1 LEU 116 HB3 0.03 0.01 0.05 -0.04 1.64 1.68 1prqA1 LEU 116 HG 0.08 0.08 -0.01 -0.04 1.64 1.75 1prqA1 LEU 116 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 1prqA1 LEU 116 HD23 0.07 -0.04 0.02 -0.04 0.89 0.90 1prqA1 ALA 117 H 0.03 0.58 -0.13 -0.55 8.40 8.33 1prqA1 ALA 117 HA 0.01 -0.03 0.31 -0.75 4.34 3.87 1prqA1 ALA 117 HB3 -0.02 0.05 -0.03 -0.04 1.41 1.38 1prqA1 ASP 118 H 0.05 0.41 -0.34 -0.55 8.40 7.98 1prqA1 ASP 118 HA 0.03 0.01 0.31 -0.75 4.63 4.22 1prqA1 ASP 118 HB2 0.07 0.12 0.17 -0.04 2.71 3.03 1prqA1 ASP 118 HB3 0.05 -0.04 0.01 -0.04 2.70 2.67 1prqA1 TYR 119 H 0.20 0.42 -0.40 -0.55 8.29 7.96 1prqA1 TYR 119 HA 0.04 0.02 0.45 -0.75 4.56 4.33 1prqA1 TYR 119 HB2 0.05 0.07 0.15 -0.04 3.06 3.29 1prqA1 TYR 119 HB3 0.05 0.12 0.22 -0.04 2.98 3.34 1prqA1 TYR 119 HD2 0.08 0.01 -0.09 -0.04 7.15 7.11 1prqA1 TYR 119 HE2 0.16 -0.01 -0.04 -0.04 6.85 6.91 1prqA1 LEU 120 H 0.17 0.65 -0.02 -0.55 8.37 8.62 1prqA1 LEU 120 HA 0.20 0.09 0.49 -0.75 4.35 4.38 1prqA1 LEU 120 HB2 0.12 0.07 0.09 -0.04 1.64 1.88 1prqA1 LEU 120 HB3 0.36 -0.10 0.03 -0.04 1.64 1.89 1prqA1 LEU 120 HG 0.11 0.20 0.04 -0.04 1.64 1.95 1prqA1 LEU 120 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.71 1prqA1 LEU 120 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.58 1prqA1 ILE 121 H 0.04 0.73 -0.09 -0.55 8.25 8.38 1prqA1 ILE 121 HA 0.00 -0.24 0.43 -0.75 4.18 3.62 1prqA1 ILE 121 HB -0.01 0.18 0.14 -0.04 1.89 2.16 1prqA1 ILE 121 HG12 -0.03 -0.16 0.09 -0.04 1.49 1.36 1prqA1 ILE 121 HG13 -0.00 0.05 0.12 -0.04 1.21 1.35 1prqA1 ILE 121 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.80 1prqA1 ILE 121 HD13 -0.02 0.04 -0.07 -0.04 0.88 0.78 1prqA1 GLY 122 H -0.05 0.43 -0.37 -0.55 8.43 7.90 1prqA1 GLY 122 HA2 -0.07 0.01 0.39 -0.51 4.01 3.83 1prqA1 GLY 122 HA3 -0.11 0.07 0.30 -0.51 4.01 3.77 1prqA1 GLN 123 H -0.12 0.25 -0.38 -0.55 8.47 7.68 1prqA1 GLN 123 HA -0.17 0.10 0.66 -0.75 4.36 4.20 1prqA1 GLN 123 HB2 0.11 -0.01 0.09 -0.04 2.15 2.30 1prqA1 GLN 123 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.04 1prqA1 GLN 123 HG2 -0.41 0.32 0.08 -0.04 2.40 2.35 1prqA1 GLN 123 HG3 -0.04 -0.09 -0.01 -0.04 2.39 2.21 1prqA1 GLN 123 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1prqA1 GLN 123 HE22 0.09 -0.04 -0.01 -0.04 7.69 7.70 1prqA1 GLY 124 H -0.18 0.36 -0.52 -0.55 8.43 7.54 1prqA1 GLY 124 HA2 -0.17 0.05 0.29 -0.51 4.01 3.68 1prqA1 GLY 124 HA3 -0.32 0.10 0.59 -0.51 4.01 3.87 1prqA1 PHE 125 H -0.08 0.67 -0.04 -0.55 8.34 8.34 1prqA1 PHE 125 HA 0.11 0.30 0.74 -0.75 4.62 5.02 1prqA1 PHE 125 HB2 0.16 -0.04 -0.05 -0.04 3.15 3.19 1prqA1 PHE 125 HB3 0.25 -0.07 -0.02 -0.04 3.06 3.19 1prqA1 PHE 125 HD2 0.23 -0.02 -0.06 -0.04 7.28 7.39 1prqA1 PHE 125 HE2 0.12 -0.01 -0.06 -0.04 7.38 7.39 1prqA1 PHE 125 HZ 0.05 -0.01 -0.05 -0.04 7.32 7.27