============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 76.538 22.129 39.944 -99.200 -91.000 TYR 17 0.840 69.128 21.749 31.594 -99.200 -91.000 PHE 20 1.000 66.588 28.777 28.710 -99.200 -91.000 TRP 22 1.040 57.393 29.276 34.182 -99.200 -91.000 TRP6 22 1.020 58.583 30.515 35.875 -99.200 -91.000 TYR 28 0.840 60.062 21.486 20.270 -99.200 -91.000 HIS 35 0.900 60.851 15.957 29.620 -99.200 -91.000 HIS 48 0.900 73.586 10.349 49.426 -99.200 -91.000 PHE 76 1.000 82.601 34.737 41.203 -99.200 -91.000 PHE 86 1.000 68.778 40.622 43.552 -99.200 -91.000 TYR 89 0.840 75.573 51.078 47.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xeqA1 GLY 15 HA2 0.04 0.13 0.18 -0.51 4.01 3.85 1xeqA1 GLY 15 HA3 0.03 0.02 0.28 -0.51 4.01 3.83 1xeqA1 ALA 16 H 0.01 0.21 0.13 -0.55 8.40 8.19 1xeqA1 ALA 16 HA -0.01 0.11 0.59 -0.75 4.34 4.28 1xeqA1 ALA 16 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1xeqA1 THR 17 H -0.00 0.17 0.02 -0.55 8.28 7.92 1xeqA1 THR 17 HA -0.03 0.09 0.61 -0.75 4.39 4.31 1xeqA1 THR 17 HB -0.05 0.03 0.01 -0.04 4.32 4.27 1xeqA1 THR 17 HG23 0.02 -0.01 0.03 -0.04 1.22 1.23 1xeqA1 ASN 18 H -0.08 0.24 -0.08 -0.55 8.53 8.06 1xeqA1 ASN 18 HA -0.40 0.10 0.47 -0.75 4.76 4.18 1xeqA1 ASN 18 HB2 -0.05 0.12 0.12 -0.04 2.88 3.03 1xeqA1 ASN 18 HB3 -0.02 0.03 0.09 -0.04 2.79 2.85 1xeqA1 ASN 18 HD21 0.03 -0.01 -0.08 -0.04 7.03 6.93 1xeqA1 ASN 18 HD22 0.02 0.00 -0.09 -0.04 7.74 7.63 1xeqA1 ALA 19 H -0.03 0.45 -0.13 -0.55 8.40 8.15 1xeqA1 ALA 19 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1xeqA1 ALA 19 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 1xeqA1 THR 20 H -0.01 0.41 -0.44 -0.55 8.28 7.69 1xeqA1 THR 20 HA 0.09 -0.01 0.26 -0.75 4.39 3.98 1xeqA1 THR 20 HB -0.00 0.09 0.17 -0.04 4.32 4.53 1xeqA1 THR 20 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.15 1xeqA1 ILE 21 H -0.04 0.57 -0.20 -0.55 8.25 8.02 1xeqA1 ILE 21 HA -0.00 -0.02 0.46 -0.75 4.18 3.86 1xeqA1 ILE 21 HB -0.12 0.18 0.19 -0.04 1.89 2.11 1xeqA1 ILE 21 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.33 1xeqA1 ILE 21 HG13 -0.05 -0.04 0.04 -0.04 1.21 1.12 1xeqA1 ILE 21 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.70 1xeqA1 ILE 21 HD13 -0.14 0.00 -0.09 -0.04 0.88 0.61 1xeqA1 ASN 22 H 0.01 0.56 -0.22 -0.55 8.53 8.33 1xeqA1 ASN 22 HA 0.01 0.01 0.38 -0.75 4.76 4.40 1xeqA1 ASN 22 HB2 0.04 0.11 0.16 -0.04 2.88 3.14 1xeqA1 ASN 22 HB3 0.03 -0.07 0.03 -0.04 2.79 2.74 1xeqA1 ASN 22 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.91 1xeqA1 ASN 22 HD22 0.02 -0.02 -0.06 -0.04 7.74 7.63 1xeqA1 PHE 23 H 0.18 0.58 -0.09 -0.55 8.34 8.45 1xeqA1 PHE 23 HA -0.01 -0.00 0.31 -0.75 4.62 4.17 1xeqA1 PHE 23 HB2 -0.01 0.04 0.10 -0.04 3.15 3.24 1xeqA1 PHE 23 HB3 -0.01 0.09 0.19 -0.04 3.06 3.29 1xeqA1 PHE 23 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 1xeqA1 PHE 23 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.28 1xeqA1 PHE 23 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 1xeqA1 GLU 24 H 0.09 0.67 -0.08 -0.55 8.60 8.74 1xeqA1 GLU 24 HA -0.22 -0.06 0.50 -0.75 4.29 3.76 1xeqA1 GLU 24 HB2 0.01 0.15 0.16 -0.04 2.09 2.38 1xeqA1 GLU 24 HB3 -0.03 -0.08 0.06 -0.04 1.99 1.91 1xeqA1 GLU 24 HG2 0.06 -0.07 0.04 -0.04 2.34 2.33 1xeqA1 GLU 24 HG3 0.20 0.09 0.09 -0.04 2.34 2.68 1xeqA1 ALA 25 H -0.04 0.59 -0.32 -0.55 8.40 8.08 1xeqA1 ALA 25 HA -0.05 -0.01 0.59 -0.75 4.34 4.12 1xeqA1 ALA 25 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.35 1xeqA1 GLY 26 H -0.10 0.50 -0.01 -0.55 8.43 8.27 1xeqA1 GLY 26 HA2 -0.06 0.06 0.62 -0.51 4.01 4.12 1xeqA1 GLY 26 HA3 -0.12 0.06 0.07 -0.51 4.01 3.51 1xeqA1 ILE 27 H -0.32 0.56 -0.05 -0.55 8.25 7.89 1xeqA1 ILE 27 HA -0.12 0.02 0.38 -0.75 4.18 3.71 1xeqA1 ILE 27 HB -0.20 0.13 0.22 -0.04 1.89 1.99 1xeqA1 ILE 27 HG12 -0.96 0.19 0.01 -0.04 1.49 0.68 1xeqA1 ILE 27 HG13 -0.55 -0.04 -0.04 -0.04 1.21 0.54 1xeqA1 ILE 27 HG23 0.09 -0.02 -0.07 -0.04 0.93 0.89 1xeqA1 ILE 27 HD13 -0.23 -0.01 -0.03 -0.04 0.88 0.57 1xeqA1 LEU 28 H -0.06 0.64 -0.13 -0.55 8.37 8.27 1xeqA1 LEU 28 HA 0.02 -0.04 0.33 -0.75 4.35 3.91 1xeqA1 LEU 28 HB2 -0.05 0.03 0.09 -0.04 1.64 1.67 1xeqA1 LEU 28 HB3 -0.03 0.16 0.18 -0.04 1.64 1.90 1xeqA1 LEU 28 HG -0.00 -0.02 -0.26 -0.04 1.64 1.32 1xeqA1 LEU 28 HD13 -0.05 -0.03 0.04 -0.04 0.93 0.84 1xeqA1 LEU 28 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 1xeqA1 GLU 29 H -0.01 0.53 -0.22 -0.55 8.60 8.35 1xeqA1 GLU 29 HA 0.02 -0.05 0.45 -0.75 4.29 3.97 1xeqA1 GLU 29 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.18 1xeqA1 GLU 29 HB3 -0.01 0.18 0.23 -0.04 1.99 2.34 1xeqA1 GLU 29 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 1xeqA1 GLU 29 HG3 0.02 0.00 -0.14 -0.04 2.34 2.18 1xeqA1 CYS 30 H 0.02 0.58 -0.19 -0.55 8.50 8.36 1xeqA1 CYS 30 HA 0.06 0.01 0.53 -0.75 4.58 4.43 1xeqA1 CYS 30 HB2 -0.05 0.15 0.17 -0.04 2.97 3.20 1xeqA1 CYS 30 HB3 -0.09 -0.06 0.00 -0.04 2.97 2.78 1xeqA1 TYR 31 H 0.22 0.59 -0.04 -0.55 8.29 8.52 1xeqA1 TYR 31 HA 0.07 -0.01 0.47 -0.75 4.56 4.34 1xeqA1 TYR 31 HB2 -0.01 0.17 0.20 -0.04 3.06 3.38 1xeqA1 TYR 31 HB3 0.01 -0.07 0.01 -0.04 2.98 2.89 1xeqA1 TYR 31 HD2 -0.02 0.12 -0.06 -0.04 7.15 7.15 1xeqA1 TYR 31 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.72 1xeqA1 GLU 32 H 0.15 0.56 -0.22 -0.55 8.60 8.55 1xeqA1 GLU 32 HA 0.13 -0.02 0.31 -0.75 4.29 3.96 1xeqA1 GLU 32 HB2 0.06 0.16 0.21 -0.04 2.09 2.48 1xeqA1 GLU 32 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.92 1xeqA1 GLU 32 HG2 0.05 -0.06 0.02 -0.04 2.34 2.31 1xeqA1 GLU 32 HG3 0.06 0.07 0.04 -0.04 2.34 2.47 1xeqA1 ARG 33 H 0.17 0.66 -0.00 -0.55 8.46 8.73 1xeqA1 ARG 33 HA 0.60 0.00 0.53 -0.75 4.34 4.71 1xeqA1 ARG 33 HB2 0.21 0.10 0.15 -0.04 1.90 2.32 1xeqA1 ARG 33 HB3 0.39 -0.04 0.01 -0.04 1.80 2.12 1xeqA1 ARG 33 HG2 0.25 -0.07 0.05 -0.04 1.67 1.86 1xeqA1 ARG 33 HG3 0.13 0.24 0.11 -0.04 1.67 2.11 1xeqA1 ARG 33 HD2 0.13 0.02 -0.05 -0.04 3.22 3.27 1xeqA1 ARG 33 HD3 0.24 -0.03 -0.01 -0.04 3.22 3.38 1xeqA1 PHE 34 H 0.29 0.60 -0.24 -0.55 8.34 8.43 1xeqA1 PHE 34 HA -0.00 0.04 0.41 -0.75 4.62 4.31 1xeqA1 PHE 34 HB2 -0.05 0.13 0.11 -0.04 3.15 3.31 1xeqA1 PHE 34 HB3 -0.03 0.07 0.14 -0.04 3.06 3.20 1xeqA1 PHE 34 HD2 -0.06 -0.01 -0.07 -0.04 7.28 7.10 1xeqA1 PHE 34 HE2 -0.07 0.00 -0.08 -0.04 7.38 7.20 1xeqA1 PHE 34 HZ -0.06 0.02 -0.03 -0.04 7.32 7.20 1xeqA1 SER 35 H 0.22 0.48 -0.25 -0.55 8.46 8.37 1xeqA1 SER 35 HA -0.00 -0.16 0.25 -0.75 4.49 3.82 1xeqA1 SER 35 HB2 0.14 0.05 0.09 -0.04 3.95 4.19 1xeqA1 SER 35 HB3 0.14 0.10 0.14 -0.04 3.93 4.27 1xeqA1 TRP 36 H 0.34 0.57 -0.05 -0.55 7.97 8.28 1xeqA1 TRP 36 HA -0.00 -0.01 0.50 -0.75 4.62 4.35 1xeqA1 TRP 36 HB2 0.02 -0.02 0.15 -0.04 3.23 3.33 1xeqA1 TRP 36 HB3 0.01 0.20 0.20 -0.04 3.23 3.60 1xeqA1 TRP 36 HD1 0.00 -0.02 0.07 -0.04 7.22 7.23 1xeqA1 TRP 36 HE1 0.00 -0.03 -0.01 -0.04 10.20 10.12 1xeqA1 TRP 36 HE3 0.02 0.05 0.14 -0.04 7.59 7.76 1xeqA1 TRP 36 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.37 1xeqA1 TRP 36 HZ3 0.02 -0.02 0.01 -0.04 7.13 7.09 1xeqA1 TRP 36 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12 1xeqA1 GLN 37 H -0.05 0.34 -0.46 -0.55 8.47 7.76 1xeqA1 GLN 37 HA -0.40 0.09 0.65 -0.75 4.36 3.95 1xeqA1 GLN 37 HB2 -0.27 0.10 0.14 -0.04 2.15 2.08 1xeqA1 GLN 37 HB3 -0.30 -0.06 0.15 -0.04 2.02 1.78 1xeqA1 GLN 37 HG2 -0.55 0.15 0.03 -0.04 2.40 1.99 1xeqA1 GLN 37 HG3 -0.35 -0.06 0.02 -0.04 2.39 1.96 1xeqA1 GLN 37 HE21 -0.42 -0.03 0.01 -0.04 6.97 6.49 1xeqA1 GLN 37 HE22 -0.33 -0.01 0.04 -0.04 7.69 7.34 1xeqA1 ARG 38 H -0.09 0.53 -0.51 -0.55 8.46 7.83 1xeqA1 ARG 38 HA -0.09 0.05 0.33 -0.75 4.34 3.87 1xeqA1 ARG 38 HB2 -0.11 0.17 -0.07 -0.04 1.90 1.84 1xeqA1 ARG 38 HB3 -0.08 -0.08 0.21 -0.04 1.80 1.81 1xeqA1 ARG 38 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1xeqA1 ARG 38 HG3 -0.04 0.08 -0.13 -0.04 1.67 1.53 1xeqA1 ARG 38 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 1xeqA1 ARG 38 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.14 1xeqA1 ALA 39 H -0.44 0.30 -0.18 -0.55 8.40 7.53 1xeqA1 ALA 39 HA -0.31 0.19 0.90 -0.75 4.34 4.37 1xeqA1 ALA 39 HB3 -1.09 0.01 -0.02 -0.04 1.41 0.27 1xeqA1 LEU 40 H -0.27 0.12 -0.07 -0.55 8.37 7.60 1xeqA1 LEU 40 HA 0.11 0.07 0.72 -0.75 4.35 4.50 1xeqA1 LEU 40 HB2 0.16 0.02 -0.11 -0.04 1.64 1.66 1xeqA1 LEU 40 HB3 0.04 0.00 0.06 -0.04 1.64 1.70 1xeqA1 LEU 40 HG 0.11 0.00 -0.31 -0.04 1.64 1.40 1xeqA1 LEU 40 HD13 0.26 0.00 -0.03 -0.04 0.93 1.13 1xeqA1 LEU 40 HD23 0.18 0.06 -0.18 -0.04 0.89 0.91 1xeqA1 ASP 41 H 0.01 0.09 0.13 -0.55 8.40 8.08 1xeqA1 ASP 41 HA -0.33 0.21 0.27 -0.75 4.63 4.03 1xeqA1 ASP 41 HB2 -0.18 -0.05 0.17 -0.04 2.71 2.61 1xeqA1 ASP 41 HB3 -0.10 0.14 0.07 -0.04 2.70 2.77 1xeqA1 TYR 42 H -0.34 0.18 0.16 -0.55 8.29 7.74 1xeqA1 TYR 42 HA 0.04 0.13 0.34 -0.75 4.56 4.31 1xeqA1 TYR 42 HB2 0.03 0.03 0.15 -0.04 3.06 3.22 1xeqA1 TYR 42 HB3 0.04 0.01 0.06 -0.04 2.98 3.05 1xeqA1 TYR 42 HD2 0.03 0.00 0.02 -0.04 7.15 7.16 1xeqA1 TYR 42 HE2 0.01 0.04 0.01 -0.04 6.85 6.86 1xeqA1 PRO 43 HA 0.09 0.08 0.53 -0.51 4.44 4.62 1xeqA1 PRO 43 HB2 0.06 0.05 0.00 -0.04 2.28 2.35 1xeqA1 PRO 43 HB3 0.06 0.07 0.10 -0.04 2.02 2.21 1xeqA1 PRO 43 HG2 0.06 0.09 0.06 -0.04 2.03 2.20 1xeqA1 PRO 43 HG3 0.08 0.08 0.06 -0.04 2.03 2.22 1xeqA1 PRO 43 HD2 0.04 0.04 0.03 -0.04 3.68 3.75 1xeqA1 PRO 43 HD3 0.14 0.10 0.19 -0.04 3.65 4.04 1xeqA1 GLY 44 H 0.06 0.09 -0.53 -0.55 8.43 7.51 1xeqA1 GLY 44 HA2 0.11 0.05 0.40 -0.51 4.01 4.07 1xeqA1 GLY 44 HA3 0.12 0.02 0.22 -0.51 4.01 3.86 1xeqA1 GLN 45 H 0.08 0.61 -0.12 -0.55 8.47 8.49 1xeqA1 GLN 45 HA -0.08 0.02 0.53 -0.75 4.36 4.08 1xeqA1 GLN 45 HB2 0.15 0.07 0.10 -0.04 2.15 2.43 1xeqA1 GLN 45 HB3 0.05 -0.04 0.03 -0.04 2.02 2.02 1xeqA1 GLN 45 HG2 0.06 -0.07 -0.02 -0.04 2.40 2.34 1xeqA1 GLN 45 HG3 0.07 0.21 -0.16 -0.04 2.39 2.47 1xeqA1 GLN 45 HE21 0.19 -0.07 -0.03 -0.04 6.97 7.02 1xeqA1 GLN 45 HE22 0.01 0.46 -0.03 -0.04 7.69 8.08 1xeqA1 ASP 46 H 0.08 0.48 -0.14 -0.55 8.40 8.27 1xeqA1 ASP 46 HA 0.19 0.01 0.42 -0.75 4.63 4.50 1xeqA1 ASP 46 HB2 0.06 0.13 0.20 -0.04 2.71 3.06 1xeqA1 ASP 46 HB3 0.06 -0.03 -0.00 -0.04 2.70 2.68 1xeqA1 ARG 47 H 0.00 0.60 -0.17 -0.55 8.46 8.34 1xeqA1 ARG 47 HA -0.05 -0.03 0.38 -0.75 4.34 3.88 1xeqA1 ARG 47 HB2 0.01 0.05 0.14 -0.04 1.90 2.05 1xeqA1 ARG 47 HB3 -0.03 0.17 0.20 -0.04 1.80 2.10 1xeqA1 ARG 47 HG2 -0.23 -0.03 -0.09 -0.04 1.67 1.28 1xeqA1 ARG 47 HG3 -0.06 -0.04 0.05 -0.04 1.67 1.58 1xeqA1 ARG 47 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1xeqA1 ARG 47 HD3 0.15 0.01 -0.01 -0.04 3.22 3.33 1xeqA1 LEU 48 H -0.16 0.55 -0.14 -0.55 8.37 8.07 1xeqA1 LEU 48 HA -0.37 -0.03 0.36 -0.75 4.35 3.56 1xeqA1 LEU 48 HB2 -0.07 0.05 0.13 -0.04 1.64 1.71 1xeqA1 LEU 48 HB3 -0.36 0.15 0.17 -0.04 1.64 1.57 1xeqA1 LEU 48 HG -0.03 -0.04 -0.01 -0.04 1.64 1.53 1xeqA1 LEU 48 HD13 0.03 0.01 -0.12 -0.04 0.93 0.80 1xeqA1 LEU 48 HD23 -0.10 -0.02 -0.18 -0.04 0.89 0.55 1xeqA1 HIS 49 H -0.39 0.61 -0.14 -0.55 8.41 7.94 1xeqA1 HIS 49 HA -0.02 -0.04 0.48 -0.75 4.63 4.30 1xeqA1 HIS 49 HB2 -0.00 0.10 0.19 -0.04 3.26 3.51 1xeqA1 HIS 49 HB3 -0.00 -0.07 0.08 -0.04 3.20 3.16 1xeqA1 HIS 49 HD2 0.01 -0.05 -0.02 -0.04 6.97 6.86 1xeqA1 HIS 49 HE1 0.05 -0.04 -0.07 -0.04 7.75 7.64 1xeqA1 ARG 50 H 0.01 0.64 -0.08 -0.55 8.46 8.48 1xeqA1 ARG 50 HA 0.02 -0.03 0.34 -0.75 4.34 3.92 1xeqA1 ARG 50 HB2 -0.03 0.12 0.20 -0.04 1.90 2.14 1xeqA1 ARG 50 HB3 -0.02 -0.05 -0.02 -0.04 1.80 1.67 1xeqA1 ARG 50 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 1xeqA1 ARG 50 HG3 0.02 0.04 0.02 -0.04 1.67 1.71 1xeqA1 ARG 50 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1xeqA1 ARG 50 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1xeqA1 LEU 51 H -0.10 0.69 -0.05 -0.55 8.37 8.36 1xeqA1 LEU 51 HA -0.06 -0.02 0.40 -0.75 4.35 3.91 1xeqA1 LEU 51 HB2 -0.22 0.12 0.13 -0.04 1.64 1.62 1xeqA1 LEU 51 HB3 -0.18 0.04 0.08 -0.04 1.64 1.55 1xeqA1 LEU 51 HG -0.13 -0.01 0.02 -0.04 1.64 1.48 1xeqA1 LEU 51 HD13 -0.19 -0.00 -0.04 -0.04 0.93 0.66 1xeqA1 LEU 51 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.78 1xeqA1 LYS 52 H -0.05 0.67 -0.05 -0.55 8.42 8.44 1xeqA1 LYS 52 HA -0.02 -0.03 0.41 -0.75 4.32 3.92 1xeqA1 LYS 52 HB2 -0.00 0.07 0.13 -0.04 1.87 2.03 1xeqA1 LYS 52 HB3 0.04 0.09 0.18 -0.04 1.79 2.06 1xeqA1 LYS 52 HG2 0.04 0.01 -0.01 -0.04 1.46 1.46 1xeqA1 LYS 52 HG3 0.01 -0.05 -0.08 -0.04 1.46 1.30 1xeqA1 LYS 52 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1xeqA1 LYS 52 HD3 0.00 0.03 0.00 -0.04 1.68 1.68 1xeqA1 LYS 52 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1xeqA1 LYS 52 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1xeqA1 ARG 53 H 0.01 0.55 -0.08 -0.55 8.46 8.39 1xeqA1 ARG 53 HA 0.01 -0.04 0.41 -0.75 4.34 3.97 1xeqA1 ARG 53 HB2 0.02 0.03 0.16 -0.04 1.90 2.06 1xeqA1 ARG 53 HB3 0.01 0.11 0.21 -0.04 1.80 2.09 1xeqA1 ARG 53 HG2 0.00 -0.06 0.01 -0.04 1.67 1.59 1xeqA1 ARG 53 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 1xeqA1 ARG 53 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 1xeqA1 ARG 53 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.15 1xeqA1 LYS 54 H -0.01 0.71 -0.07 -0.55 8.42 8.50 1xeqA1 LYS 54 HA -0.00 -0.04 0.34 -0.75 4.32 3.87 1xeqA1 LYS 54 HB2 -0.02 0.15 0.20 -0.04 1.87 2.16 1xeqA1 LYS 54 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 1xeqA1 LYS 54 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.38 1xeqA1 LYS 54 HG3 -0.01 0.06 0.10 -0.04 1.46 1.58 1xeqA1 LYS 54 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1xeqA1 LYS 54 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.56 1xeqA1 LYS 54 HE2 -0.03 0.09 -0.78 -0.04 2.99 2.23 1xeqA1 LYS 54 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.83 1xeqA1 LEU 55 H -0.02 0.73 -0.01 -0.55 8.37 8.53 1xeqA1 LEU 55 HA -0.01 0.02 0.53 -0.75 4.35 4.13 1xeqA1 LEU 55 HB2 -0.02 0.15 0.14 -0.04 1.64 1.87 1xeqA1 LEU 55 HB3 -0.01 -0.06 -0.12 -0.04 1.64 1.40 1xeqA1 LEU 55 HG -0.02 -0.00 0.00 -0.04 1.64 1.58 1xeqA1 LEU 55 HD13 -0.04 -0.02 -0.25 -0.04 0.93 0.58 1xeqA1 LEU 55 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 1xeqA1 GLU 56 H -0.00 0.71 -0.06 -0.55 8.60 8.70 1xeqA1 GLU 56 HA 0.00 -0.04 0.63 -0.75 4.29 4.13 1xeqA1 GLU 56 HB2 0.00 0.18 0.25 -0.04 2.09 2.48 1xeqA1 GLU 56 HB3 0.00 -0.06 0.02 -0.04 1.99 1.92 1xeqA1 GLU 56 HG2 0.00 -0.11 0.09 -0.04 2.34 2.27 1xeqA1 GLU 56 HG3 -0.00 0.18 0.09 -0.04 2.34 2.56 1xeqA1 SER 57 H 0.00 0.61 -0.01 -0.55 8.46 8.51 1xeqA1 SER 57 HA 0.01 0.00 0.52 -0.75 4.49 4.27 1xeqA1 SER 57 HB2 0.01 -0.03 0.12 -0.04 3.95 4.00 1xeqA1 SER 57 HB3 0.01 0.15 0.17 -0.04 3.93 4.22 1xeqA1 ARG 58 H 0.01 0.57 -0.10 -0.55 8.46 8.38 1xeqA1 ARG 58 HA 0.03 0.04 0.58 -0.75 4.34 4.23 1xeqA1 ARG 58 HB2 0.01 0.07 0.22 -0.04 1.90 2.15 1xeqA1 ARG 58 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 1xeqA1 ARG 58 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1xeqA1 ARG 58 HG3 0.01 0.19 0.09 -0.04 1.67 1.91 1xeqA1 ARG 58 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1xeqA1 ARG 58 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 1xeqA1 ILE 59 H 0.02 0.61 -0.15 -0.55 8.25 8.17 1xeqA1 ILE 59 HA 0.06 0.03 0.51 -0.75 4.18 4.02 1xeqA1 ILE 59 HB 0.02 0.14 0.26 -0.04 1.89 2.27 1xeqA1 ILE 59 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.44 1xeqA1 ILE 59 HG13 0.00 0.03 0.04 -0.04 1.21 1.24 1xeqA1 ILE 59 HG23 0.03 -0.04 -0.07 -0.04 0.93 0.81 1xeqA1 ILE 59 HD13 0.00 -0.04 -0.07 -0.04 0.88 0.73 1xeqA1 LYS 60 H 0.02 0.43 -0.18 -0.55 8.42 8.13 1xeqA1 LYS 60 HA 0.02 0.02 0.43 -0.75 4.32 4.04 1xeqA1 LYS 60 HB2 0.01 0.08 0.24 -0.04 1.87 2.17 1xeqA1 LYS 60 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1xeqA1 LYS 60 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1xeqA1 LYS 60 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1xeqA1 LYS 60 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 1xeqA1 LYS 60 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 1xeqA1 LYS 60 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.90 1xeqA1 LYS 60 HE3 0.00 0.02 -0.04 -0.04 2.99 2.94 1xeqA1 THR 61 H 0.03 0.48 -0.13 -0.55 8.28 8.12 1xeqA1 THR 61 HA 0.01 0.02 0.33 -0.75 4.39 4.00 1xeqA1 THR 61 HB 0.05 0.10 0.16 -0.04 4.32 4.59 1xeqA1 THR 61 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 1xeqA1 HIS 62 H 0.13 0.48 -0.17 -0.55 8.41 8.30 1xeqA1 HIS 62 HA 0.00 0.05 0.51 -0.75 4.63 4.44 1xeqA1 HIS 62 HB2 0.01 0.02 0.11 -0.04 3.26 3.36 1xeqA1 HIS 62 HB3 0.01 0.04 0.10 -0.04 3.20 3.31 1xeqA1 HIS 62 HD2 0.01 0.02 -0.13 -0.04 6.97 6.82 1xeqA1 HIS 62 HE1 0.01 0.07 0.01 -0.04 7.75 7.80 1xeqA1 ASN 63 H 0.06 0.43 -0.25 -0.55 8.53 8.23 1xeqA1 ASN 63 HA -0.03 0.10 0.43 -0.75 4.76 4.51 1xeqA1 ASN 63 HB2 0.03 0.24 0.22 -0.04 2.88 3.33 1xeqA1 ASN 63 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.69 1xeqA1 ASN 63 HD21 0.04 0.02 0.00 -0.04 7.03 7.05 1xeqA1 ASN 63 HD22 0.02 -0.04 -0.08 -0.04 7.74 7.61 1xeqA1 LYS 64 H -0.02 0.32 -0.29 -0.55 8.42 7.89 1xeqA1 LYS 64 HA -0.02 0.03 0.43 -0.75 4.32 4.00 1xeqA1 LYS 64 HB2 -0.01 0.08 0.12 -0.04 1.87 2.03 1xeqA1 LYS 64 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 1xeqA1 LYS 64 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.39 1xeqA1 LYS 64 HG3 -0.00 0.12 0.05 -0.04 1.46 1.58 1xeqA1 LYS 64 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.52 1xeqA1 LYS 64 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1xeqA1 LYS 64 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1xeqA1 LYS 64 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.88 1xeqA1 SER 65 H -0.10 0.29 -0.61 -0.55 8.46 7.49 1xeqA1 SER 65 HA -0.05 0.10 0.67 -0.75 4.49 4.46 1xeqA1 SER 65 HB2 -0.14 0.05 0.08 -0.04 3.95 3.89 1xeqA1 SER 65 HB3 -0.06 -0.10 0.15 -0.04 3.93 3.88 1xeqA1 GLU 66 H -0.08 0.39 -0.37 -0.55 8.60 8.00 1xeqA1 GLU 66 HA -0.07 0.10 0.87 -0.75 4.29 4.44 1xeqA1 GLU 66 HB2 -0.14 0.06 0.05 -0.04 2.09 2.03 1xeqA1 GLU 66 HB3 -0.05 0.07 -0.07 -0.04 1.99 1.89 1xeqA1 GLU 66 HG2 -0.04 -0.08 0.08 -0.04 2.34 2.26 1xeqA1 GLU 66 HG3 -0.09 -0.02 0.10 -0.04 2.34 2.29 1xeqA1 PRO 67 HA -0.02 0.08 0.47 -0.51 4.44 4.47 1xeqA1 PRO 67 HB2 -0.01 -0.12 -0.04 -0.04 2.28 2.07 1xeqA1 PRO 67 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1xeqA1 PRO 67 HG2 -0.01 0.03 0.06 -0.04 2.03 2.08 1xeqA1 PRO 67 HG3 -0.01 0.07 0.07 -0.04 2.03 2.11 1xeqA1 PRO 67 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1xeqA1 PRO 67 HD3 -0.03 0.20 0.21 -0.04 3.65 3.99 1xeqA1 GLU 68 H -0.01 0.11 0.15 -0.55 8.60 8.31 1xeqA1 GLU 68 HA -0.01 0.15 0.40 -0.75 4.29 4.08 1xeqA1 GLU 68 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 1xeqA1 GLU 68 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 1xeqA1 GLU 68 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 1xeqA1 GLU 68 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.32 1xeqA1 ASN 69 H -0.00 0.04 -0.20 -0.55 8.53 7.83 1xeqA1 ASN 69 HA 0.00 0.14 0.42 -0.75 4.76 4.57 1xeqA1 ASN 69 HB2 0.00 0.03 0.12 -0.04 2.88 2.99 1xeqA1 ASN 69 HB3 0.00 -0.03 0.06 -0.04 2.79 2.78 1xeqA1 ASN 69 HD21 0.00 0.01 -0.04 -0.04 7.03 6.97 1xeqA1 ASN 69 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.69 1xeqA1 LYS 70 H -0.00 0.35 -0.57 -0.55 8.42 7.65 1xeqA1 LYS 70 HA 0.02 0.13 0.75 -0.75 4.32 4.47 1xeqA1 LYS 70 HB2 -0.01 0.04 0.05 -0.04 1.87 1.92 1xeqA1 LYS 70 HB3 0.01 0.00 0.21 -0.04 1.79 1.97 1xeqA1 LYS 70 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 1xeqA1 LYS 70 HG3 0.00 -0.08 -0.09 -0.04 1.46 1.26 1xeqA1 LYS 70 HD2 -0.00 0.04 0.06 -0.04 1.69 1.74 1xeqA1 LYS 70 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1xeqA1 LYS 70 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1xeqA1 LYS 70 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1xeqA1 ARG 71 H 0.01 0.25 -0.28 -0.55 8.46 7.89 1xeqA1 ARG 71 HA 0.03 0.17 0.88 -0.75 4.34 4.66 1xeqA1 ARG 71 HB2 0.00 0.17 0.12 -0.04 1.90 2.16 1xeqA1 ARG 71 HB3 0.01 -0.13 -0.07 -0.04 1.80 1.57 1xeqA1 ARG 71 HG2 -0.00 -0.10 0.10 -0.04 1.67 1.62 1xeqA1 ARG 71 HG3 -0.01 0.11 -0.26 -0.04 1.67 1.47 1xeqA1 ARG 71 HD2 -0.01 -0.13 -0.02 -0.04 3.22 3.02 1xeqA1 ARG 71 HD3 -0.00 -0.15 -0.05 -0.04 3.22 2.97 1xeqA1 MET 72 H 0.04 0.30 0.09 -0.55 8.47 8.35 1xeqA1 MET 72 HA 0.02 0.07 0.80 -0.75 4.52 4.65 1xeqA1 MET 72 HB2 0.04 0.02 0.00 -0.04 2.15 2.17 1xeqA1 MET 72 HB3 0.02 -0.05 -0.04 -0.04 2.03 1.92 1xeqA1 MET 72 HG2 0.02 0.16 -0.38 -0.04 2.63 2.39 1xeqA1 MET 72 HG3 0.04 0.03 -0.43 -0.04 2.56 2.15 1xeqA1 MET 72 HE3 0.03 0.00 -0.09 -0.04 2.10 2.01 1xeqA1 SER 73 H 0.01 0.13 0.12 -0.55 8.46 8.18 1xeqA1 SER 73 HA 0.01 0.18 0.66 -0.75 4.49 4.59 1xeqA1 SER 73 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.02 1xeqA1 SER 73 HB3 0.00 0.14 0.15 -0.04 3.93 4.18 1xeqA1 LEU 74 H 0.00 0.20 0.17 -0.55 8.37 8.19 1xeqA1 LEU 74 HA -0.00 0.15 0.42 -0.75 4.35 4.17 1xeqA1 LEU 74 HB2 -0.00 0.08 0.14 -0.04 1.64 1.82 1xeqA1 LEU 74 HB3 -0.01 -0.05 0.13 -0.04 1.64 1.67 1xeqA1 LEU 74 HG -0.01 -0.01 -0.29 -0.04 1.64 1.29 1xeqA1 LEU 74 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1xeqA1 LEU 74 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1xeqA1 GLU 75 H -0.01 0.08 -0.16 -0.55 8.60 7.96 1xeqA1 GLU 75 HA -0.01 0.12 0.40 -0.75 4.29 4.04 1xeqA1 GLU 75 HB2 -0.01 0.00 0.10 -0.04 2.09 2.13 1xeqA1 GLU 75 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1xeqA1 GLU 75 HG2 -0.02 0.02 0.03 -0.04 2.34 2.32 1xeqA1 GLU 75 HG3 -0.02 0.04 0.01 -0.04 2.34 2.32 1xeqA1 GLU 76 H -0.00 0.07 -0.15 -0.55 8.60 7.98 1xeqA1 GLU 76 HA -0.00 0.09 0.53 -0.75 4.29 4.15 1xeqA1 GLU 76 HB2 0.01 0.08 0.06 -0.04 2.09 2.19 1xeqA1 GLU 76 HB3 0.00 0.06 0.01 -0.04 1.99 2.02 1xeqA1 GLU 76 HG2 -0.00 0.06 0.05 -0.04 2.34 2.41 1xeqA1 GLU 76 HG3 -0.00 -0.12 0.07 -0.04 2.34 2.25 1xeqA1 ARG 77 H 0.00 0.48 -0.30 -0.55 8.46 8.09 1xeqA1 ARG 77 HA 0.00 0.02 0.39 -0.75 4.34 4.01 1xeqA1 ARG 77 HB2 -0.00 0.12 0.09 -0.04 1.90 2.07 1xeqA1 ARG 77 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.71 1xeqA1 ARG 77 HG2 0.01 -0.06 -0.08 -0.04 1.67 1.49 1xeqA1 ARG 77 HG3 0.01 0.30 -0.16 -0.04 1.67 1.77 1xeqA1 ARG 77 HD2 0.01 -0.05 -0.17 -0.04 3.22 2.97 1xeqA1 ARG 77 HD3 -0.00 -0.04 -0.13 -0.04 3.22 3.00 1xeqA1 LYS 78 H -0.01 0.42 -0.20 -0.55 8.42 8.08 1xeqA1 LYS 78 HA -0.02 -0.00 0.15 -0.75 4.32 3.69 1xeqA1 LYS 78 HB2 -0.02 0.13 0.13 -0.04 1.87 2.08 1xeqA1 LYS 78 HB3 -0.02 -0.04 -0.06 -0.04 1.79 1.63 1xeqA1 LYS 78 HG2 -0.02 0.14 0.06 -0.04 1.46 1.60 1xeqA1 LYS 78 HG3 -0.02 0.12 0.04 -0.04 1.46 1.56 1xeqA1 LYS 78 HD2 -0.02 -0.10 -0.11 -0.04 1.69 1.42 1xeqA1 LYS 78 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1xeqA1 LYS 78 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 1xeqA1 LYS 78 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 1xeqA1 ALA 79 H -0.01 0.40 -0.21 -0.55 8.40 8.03 1xeqA1 ALA 79 HA -0.01 0.03 0.55 -0.75 4.34 4.16 1xeqA1 ALA 79 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1xeqA1 ILE 80 H 0.00 0.39 -0.20 -0.55 8.25 7.89 1xeqA1 ILE 80 HA 0.01 0.05 0.51 -0.75 4.18 4.00 1xeqA1 ILE 80 HB 0.01 0.15 0.19 -0.04 1.89 2.19 1xeqA1 ILE 80 HG12 0.01 -0.02 0.03 -0.04 1.49 1.46 1xeqA1 ILE 80 HG13 0.01 0.07 0.05 -0.04 1.21 1.30 1xeqA1 ILE 80 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 1xeqA1 ILE 80 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.77 1xeqA1 GLY 81 H 0.00 0.60 -0.03 -0.55 8.43 8.46 1xeqA1 GLY 81 HA2 0.05 -0.04 0.29 -0.51 4.01 3.80 1xeqA1 GLY 81 HA3 -0.03 0.07 0.39 -0.51 4.01 3.93 1xeqA1 VAL 82 H -0.01 0.54 -0.18 -0.55 8.24 8.05 1xeqA1 VAL 82 HA -0.01 -0.00 0.47 -0.75 4.13 3.83 1xeqA1 VAL 82 HB -0.00 0.11 0.21 -0.04 2.12 2.40 1xeqA1 VAL 82 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 1xeqA1 VAL 82 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.96 1xeqA1 LYS 83 H 0.01 0.39 -0.26 -0.55 8.42 8.01 1xeqA1 LYS 83 HA 0.02 0.14 0.40 -0.75 4.32 4.12 1xeqA1 LYS 83 HB2 0.01 0.06 0.16 -0.04 1.87 2.07 1xeqA1 LYS 83 HB3 0.02 0.06 0.19 -0.04 1.79 2.02 1xeqA1 LYS 83 HG2 0.03 -0.08 -0.07 -0.04 1.46 1.30 1xeqA1 LYS 83 HG3 0.02 0.26 0.13 -0.04 1.46 1.83 1xeqA1 LYS 83 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1xeqA1 LYS 83 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.59 1xeqA1 LYS 83 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1xeqA1 LYS 83 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1xeqA1 MET 84 H 0.05 0.50 -0.03 -0.55 8.47 8.44 1xeqA1 MET 84 HA 0.06 -0.01 0.43 -0.75 4.52 4.26 1xeqA1 MET 84 HB2 0.15 0.10 0.16 -0.04 2.15 2.52 1xeqA1 MET 84 HB3 0.18 -0.05 -0.04 -0.04 2.03 2.07 1xeqA1 MET 84 HG2 0.07 -0.04 0.04 -0.04 2.63 2.65 1xeqA1 MET 84 HG3 0.07 0.18 0.06 -0.04 2.56 2.82 1xeqA1 MET 84 HE3 0.05 0.01 0.02 -0.04 2.10 2.13 1xeqA1 MET 85 H 0.06 0.66 -0.17 -0.55 8.47 8.47 1xeqA1 MET 85 HA 0.12 -0.05 0.37 -0.75 4.52 4.20 1xeqA1 MET 85 HB2 0.01 0.17 0.13 -0.04 2.15 2.42 1xeqA1 MET 85 HB3 0.00 -0.06 -0.06 -0.04 2.03 1.88 1xeqA1 MET 85 HG2 0.00 -0.08 -0.01 -0.04 2.63 2.50 1xeqA1 MET 85 HG3 -0.04 0.18 0.07 -0.04 2.56 2.73 1xeqA1 MET 85 HE3 -0.07 -0.01 -0.07 -0.04 2.10 1.91 1xeqA1 LYS 86 H 0.03 0.58 -0.20 -0.55 8.42 8.28 1xeqA1 LYS 86 HA 0.03 -0.04 0.35 -0.75 4.32 3.92 1xeqA1 LYS 86 HB2 0.04 0.11 0.12 -0.04 1.87 2.09 1xeqA1 LYS 86 HB3 0.05 0.13 -0.34 -0.04 1.79 1.60 1xeqA1 LYS 86 HG2 0.05 -0.09 -0.09 -0.04 1.46 1.29 1xeqA1 LYS 86 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.41 1xeqA1 LYS 86 HD2 0.01 -0.03 -0.21 -0.04 1.69 1.42 1xeqA1 LYS 86 HD3 0.01 0.24 -0.15 -0.04 1.68 1.74 1xeqA1 LYS 86 HE2 0.03 -0.03 -0.11 -0.04 2.99 2.83 1xeqA1 LYS 86 HE3 0.02 -0.11 -0.11 -0.04 2.99 2.75 1xeqA1 VAL 87 H 0.05 0.52 -0.11 -0.55 8.24 8.15 1xeqA1 VAL 87 HA 0.10 0.05 0.37 -0.75 4.13 3.90 1xeqA1 VAL 87 HB 0.06 0.10 0.22 -0.04 2.12 2.46 1xeqA1 VAL 87 HG13 0.08 -0.03 -0.08 -0.04 0.97 0.90 1xeqA1 VAL 87 HG23 0.05 0.04 0.05 -0.04 0.95 1.05 1xeqA1 LEU 88 H 0.03 0.54 -0.04 -0.55 8.37 8.35 1xeqA1 LEU 88 HA -0.04 -0.01 0.46 -0.75 4.35 4.00 1xeqA1 LEU 88 HB2 0.01 0.11 0.11 -0.04 1.64 1.82 1xeqA1 LEU 88 HB3 -0.07 -0.07 0.03 -0.04 1.64 1.49 1xeqA1 LEU 88 HG 0.03 0.16 0.09 -0.04 1.64 1.88 1xeqA1 LEU 88 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 1xeqA1 LEU 88 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 1xeqA1 LEU 89 H -0.07 0.49 -0.36 -0.55 8.37 7.88 1xeqA1 LEU 89 HA -0.39 0.06 0.70 -0.75 4.35 3.97 1xeqA1 LEU 89 HB2 -0.04 0.09 0.07 -0.04 1.64 1.71 1xeqA1 LEU 89 HB3 -0.08 -0.08 0.13 -0.04 1.64 1.57 1xeqA1 LEU 89 HG -0.06 0.06 -0.04 -0.04 1.64 1.57 1xeqA1 LEU 89 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1xeqA1 LEU 89 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 1xeqA1 PHE 90 H -0.01 0.38 -0.44 -0.55 8.34 7.71 1xeqA1 PHE 90 HA 0.03 0.03 0.30 -0.75 4.62 4.23 1xeqA1 PHE 90 HB2 0.02 0.14 0.09 -0.04 3.15 3.36 1xeqA1 PHE 90 HB3 0.02 -0.10 0.16 -0.04 3.06 3.10 1xeqA1 PHE 90 HD2 0.01 0.06 -0.01 -0.04 7.28 7.31 1xeqA1 PHE 90 HE2 0.01 -0.06 0.00 -0.04 7.38 7.29 1xeqA1 PHE 90 HZ 0.00 -0.08 0.01 -0.04 7.32 7.22 1xeqA1 MET 91 H 0.11 0.78 -0.04 -0.55 8.47 8.78 1xeqA1 MET 91 HA 0.13 0.07 0.75 -0.75 4.52 4.71 1xeqA1 MET 91 HB2 0.08 -0.01 -0.03 -0.04 2.15 2.14 1xeqA1 MET 91 HB3 0.13 -0.03 -0.03 -0.04 2.03 2.06 1xeqA1 MET 91 HG2 0.07 -0.01 -0.14 -0.04 2.63 2.51 1xeqA1 MET 91 HG3 0.05 0.14 -0.43 -0.04 2.56 2.28 1xeqA1 MET 91 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.02 1xeqA1 ASP 92 H 0.19 0.07 0.08 -0.55 8.40 8.19 1xeqA1 ASP 92 HA 0.09 0.06 0.36 -0.75 4.63 4.38 1xeqA1 ASP 92 HB2 0.23 -0.04 0.13 -0.04 2.71 2.99 1xeqA1 ASP 92 HB3 0.11 0.06 0.04 -0.04 2.70 2.87 1xeqA1 PRO 93 HA 0.03 0.16 0.46 -0.51 4.44 4.58 1xeqA1 PRO 93 HB2 0.02 -0.05 0.06 -0.04 2.28 2.26 1xeqA1 PRO 93 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 1xeqA1 PRO 93 HG2 0.02 -0.02 0.04 -0.04 2.03 2.03 1xeqA1 PRO 93 HG3 0.04 0.02 0.06 -0.04 2.03 2.10 1xeqA1 PRO 93 HD2 0.04 0.03 0.19 -0.04 3.68 3.89 1xeqA1 PRO 93 HD3 0.06 0.20 0.16 -0.04 3.65 4.02 1xeqA1 SER 94 H -0.04 0.03 -0.48 -0.55 8.46 7.43 1xeqA1 SER 94 HA -0.03 -0.05 0.14 -0.75 4.49 3.80 1xeqA1 SER 94 HB2 -0.07 0.02 0.01 -0.04 3.95 3.87 1xeqA1 SER 94 HB3 -0.05 -0.09 0.03 -0.04 3.93 3.78 1xeqA1 ALA 95 H -0.03 -0.02 0.15 -0.55 8.40 7.95 1xeqA1 ALA 95 HA -0.03 0.03 0.41 -0.75 4.34 4.00 1xeqA1 ALA 95 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.42 1xeqA1 GLY 96 H -0.03 0.05 0.15 -0.55 8.43 8.05 1xeqA1 GLY 96 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.81 1xeqA1 GLY 96 HA3 -0.04 -0.02 0.07 -0.51 4.01 3.51 1xeqA1 ILE 97 H -0.02 0.04 0.16 -0.55 8.25 7.88 1xeqA1 ILE 97 HA -0.07 0.15 0.31 -0.75 4.18 3.82 1xeqA1 ILE 97 HB 0.04 -0.02 0.10 -0.04 1.89 1.98 1xeqA1 ILE 97 HG12 0.10 -0.01 -0.00 -0.04 1.49 1.53 1xeqA1 ILE 97 HG13 0.18 0.04 0.09 -0.04 1.21 1.48 1xeqA1 ILE 97 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.85 1xeqA1 ILE 97 HD13 0.08 -0.00 0.01 -0.04 0.88 0.92 1xeqA1 GLU 98 H -0.07 -0.03 -0.14 -0.55 8.60 7.81 1xeqA1 GLU 98 HA -0.06 0.06 0.64 -0.75 4.29 4.17 1xeqA1 GLU 98 HB2 -0.05 0.04 -0.03 -0.04 2.09 2.01 1xeqA1 GLU 98 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.89 1xeqA1 GLU 98 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 1xeqA1 GLU 98 HG3 -0.02 -0.09 0.00 -0.04 2.34 2.19 1xeqA1 GLY 99 H -0.07 0.09 0.13 -0.55 8.43 8.04 1xeqA1 GLY 99 HA2 -0.06 -0.03 0.26 -0.51 4.01 3.67 1xeqA1 GLY 99 HA3 -0.13 0.23 0.77 -0.51 4.01 4.38 1xeqA1 PHE 100 H -0.11 0.10 -0.04 -0.55 8.34 7.73 1xeqA1 PHE 100 HA -0.00 0.01 0.39 -0.75 4.62 4.27 1xeqA1 PHE 100 HB2 -0.01 -0.06 0.07 -0.04 3.15 3.10 1xeqA1 PHE 100 HB3 -0.02 0.14 0.03 -0.04 3.06 3.17 1xeqA1 PHE 100 HD2 0.00 -0.06 0.04 -0.04 7.28 7.23 1xeqA1 PHE 100 HE2 0.01 -0.03 0.01 -0.04 7.38 7.33 1xeqA1 PHE 100 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1xeqA1 GLU 101 H 0.16 0.07 0.18 -0.55 8.60 8.47 1xeqA1 GLU 101 HA 0.01 0.18 0.81 -0.75 4.29 4.54 1xeqA1 GLU 101 HB2 0.04 -0.06 0.02 -0.04 2.09 2.05 1xeqA1 GLU 101 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 1xeqA1 GLU 101 HG2 0.06 0.00 0.06 -0.04 2.34 2.43 1xeqA1 GLU 101 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 1xeqA1 PRO 102 HA -0.21 0.13 0.48 -0.51 4.44 4.32 1xeqA1 PRO 102 HB2 -1.49 0.03 -0.05 -0.04 2.28 0.73 1xeqA1 PRO 102 HB3 -0.42 0.03 0.09 -0.04 2.02 1.68 1xeqA1 PRO 102 HG2 -0.39 0.02 0.09 -0.04 2.03 1.71 1xeqA1 PRO 102 HG3 -0.22 0.05 0.08 -0.04 2.03 1.91 1xeqA1 PRO 102 HD2 -0.10 0.06 0.21 -0.04 3.68 3.81 1xeqA1 PRO 102 HD3 -0.08 0.19 0.21 -0.04 3.65 3.93 1xeqA1 TYR 103 H -0.13 0.10 -0.19 -0.55 8.29 7.52 1xeqA1 TYR 103 HA -0.00 0.26 0.63 -0.75 4.56 4.69 1xeqA1 TYR 103 HB2 0.01 -0.00 0.04 -0.04 3.06 3.06 1xeqA1 TYR 103 HB3 0.00 0.03 0.02 -0.04 2.98 3.00 1xeqA1 TYR 103 HD2 0.00 0.07 -0.09 -0.04 7.15 7.09 1xeqA1 TYR 103 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78