============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 20 1.040 14.010 4.478 61.329 -99.200 -91.000 TRP6 20 1.020 13.962 6.412 62.698 -99.200 -91.000 PHE 26 1.000 22.963 14.820 59.563 -99.200 -91.000 PHE 34 1.000 37.221 21.420 64.910 -99.200 -91.000 HIS 46 0.900 18.561 23.609 51.041 -99.200 -91.000 TRP 54 1.040 9.262 10.923 51.938 -99.200 -91.000 TRP6 54 1.020 8.674 10.342 54.152 -99.200 -91.000 PHE 74 1.000 22.021 18.425 66.400 -99.200 -91.000 HIS 75 0.900 21.028 18.033 73.473 -99.200 -91.000 PHE 81 1.000 17.334 33.560 69.971 -99.200 -91.000 PHE 83 1.000 18.036 24.158 63.396 -99.200 -91.000 TYR 95 0.840 9.542 35.682 59.123 -99.200 -91.000 TYR 113 0.840 5.450 21.563 75.506 -99.200 -91.000 TRP 115 1.040 13.944 19.941 70.922 -99.200 -91.000 TRP6 115 1.020 14.130 21.158 68.915 -99.200 -91.000 TYR 129 0.840 6.479 26.327 72.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1py1A1 GLU 8 HA 0.01 -0.12 0.20 -0.75 4.29 3.62 1py1A1 GLU 8 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 1py1A1 GLU 8 HB3 0.01 -0.00 -0.11 -0.04 1.99 1.84 1py1A1 GLU 8 HG2 0.01 0.00 0.02 -0.04 2.34 2.32 1py1A1 GLU 8 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 1py1A1 THR 9 H 0.01 0.01 0.10 -0.55 8.28 7.85 1py1A1 THR 9 HA -0.01 0.31 0.84 -0.75 4.39 4.77 1py1A1 THR 9 HB -0.00 -0.08 0.15 -0.04 4.32 4.35 1py1A1 THR 9 HG23 -0.01 0.06 -0.05 -0.04 1.22 1.18 1py1A1 LEU 10 H -0.02 0.21 0.12 -0.55 8.37 8.14 1py1A1 LEU 10 HA 0.03 0.14 0.43 -0.75 4.35 4.19 1py1A1 LEU 10 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 1py1A1 LEU 10 HB3 0.09 0.05 -0.01 -0.04 1.64 1.72 1py1A1 LEU 10 HG -0.25 0.05 -0.05 -0.04 1.64 1.35 1py1A1 LEU 10 HD13 -0.08 -0.00 0.03 -0.04 0.93 0.83 1py1A1 LEU 10 HD23 -0.23 0.01 -0.01 -0.04 0.89 0.62 1py1A1 GLU 11 H 0.05 0.09 -0.12 -0.55 8.60 8.07 1py1A1 GLU 11 HA 0.08 0.11 0.33 -0.75 4.29 4.06 1py1A1 GLU 11 HB2 0.02 -0.07 0.04 -0.04 2.09 2.05 1py1A1 GLU 11 HB3 0.03 0.08 -0.06 -0.04 1.99 2.00 1py1A1 GLU 11 HG2 0.01 0.08 -0.01 -0.04 2.34 2.38 1py1A1 GLU 11 HG3 0.04 0.04 0.00 -0.04 2.34 2.38 1py1A1 ALA 12 H 0.03 -0.00 -0.29 -0.55 8.40 7.59 1py1A1 ALA 12 HA 0.02 0.08 0.34 -0.75 4.34 4.02 1py1A1 ALA 12 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1py1A1 ARG 13 H 0.07 0.53 -0.22 -0.55 8.46 8.29 1py1A1 ARG 13 HA 0.05 0.01 0.38 -0.75 4.34 4.03 1py1A1 ARG 13 HB2 0.17 0.09 0.19 -0.04 1.90 2.31 1py1A1 ARG 13 HB3 0.37 -0.00 0.00 -0.04 1.80 2.13 1py1A1 ARG 13 HG2 0.09 0.02 -0.27 -0.04 1.67 1.47 1py1A1 ARG 13 HG3 0.08 -0.03 -0.06 -0.04 1.67 1.62 1py1A1 ARG 13 HD2 0.03 -0.05 -0.11 -0.04 3.22 3.05 1py1A1 ARG 13 HD3 0.04 0.18 -0.15 -0.04 3.22 3.25 1py1A1 ILE 14 H 0.19 0.82 0.07 -0.55 8.25 8.78 1py1A1 ILE 14 HA -0.32 -0.02 0.29 -0.75 4.18 3.37 1py1A1 ILE 14 HB -0.10 -0.00 0.07 -0.04 1.89 1.81 1py1A1 ILE 14 HG12 -0.17 0.00 -0.16 -0.04 1.49 1.12 1py1A1 ILE 14 HG13 -0.21 0.01 -0.11 -0.04 1.21 0.86 1py1A1 ILE 14 HG23 0.03 0.02 -0.03 -0.04 0.93 0.90 1py1A1 ILE 14 HD13 -0.84 -0.01 -0.04 -0.04 0.88 -0.05 1py1A1 ASN 15 H -0.01 0.58 -0.39 -0.55 8.53 8.17 1py1A1 ASN 15 HA -0.05 0.05 0.37 -0.75 4.76 4.37 1py1A1 ASN 15 HB2 -0.01 0.11 0.09 -0.04 2.88 3.03 1py1A1 ASN 15 HB3 -0.01 -0.07 0.01 -0.04 2.79 2.68 1py1A1 ASN 15 HD21 0.01 -0.10 -0.12 -0.04 7.03 6.78 1py1A1 ASN 15 HD22 0.01 -0.07 -0.18 -0.04 7.74 7.46 1py1A1 ARG 16 H -0.04 0.49 -0.17 -0.55 8.46 8.19 1py1A1 ARG 16 HA -0.04 0.07 0.69 -0.75 4.34 4.31 1py1A1 ARG 16 HB2 -0.01 0.06 0.12 -0.04 1.90 2.02 1py1A1 ARG 16 HB3 -0.02 0.05 0.14 -0.04 1.80 1.92 1py1A1 ARG 16 HG2 -0.03 -0.05 0.01 -0.04 1.67 1.56 1py1A1 ARG 16 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.68 1py1A1 ARG 16 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1py1A1 ARG 16 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1py1A1 ALA 17 H -0.11 0.55 -0.03 -0.55 8.40 8.26 1py1A1 ALA 17 HA -0.18 -0.03 0.49 -0.75 4.34 3.87 1py1A1 ALA 17 HB3 -0.21 -0.01 -0.12 -0.04 1.41 1.03 1py1A1 THR 18 H -0.18 0.34 -0.41 -0.55 8.28 7.48 1py1A1 THR 18 HA -0.37 0.17 0.91 -0.75 4.39 4.34 1py1A1 THR 18 HB -0.23 0.08 0.21 -0.04 4.32 4.34 1py1A1 THR 18 HG23 -0.26 -0.05 -0.25 -0.04 1.22 0.62 1py1A1 ASN 19 H -0.16 0.16 -0.39 -0.55 8.53 7.60 1py1A1 ASN 19 HA -0.07 0.11 0.50 -0.75 4.76 4.54 1py1A1 ASN 19 HB2 -0.06 0.21 0.30 -0.04 2.88 3.29 1py1A1 ASN 19 HB3 -0.04 -0.09 0.15 -0.04 2.79 2.77 1py1A1 ASN 19 HD21 0.00 -0.05 0.02 -0.04 7.03 6.96 1py1A1 ASN 19 HD22 -0.02 0.10 0.04 -0.04 7.74 7.82 1py1A1 PRO 20 HA 0.19 0.09 0.31 -0.51 4.44 4.52 1py1A1 PRO 20 HB2 0.07 0.01 0.02 -0.04 2.28 2.34 1py1A1 PRO 20 HB3 0.12 -0.04 0.08 -0.04 2.02 2.14 1py1A1 PRO 20 HG2 0.01 0.01 0.10 -0.04 2.03 2.12 1py1A1 PRO 20 HG3 -0.01 0.04 0.10 -0.04 2.03 2.13 1py1A1 PRO 20 HD2 -0.00 0.04 0.24 -0.04 3.68 3.92 1py1A1 PRO 20 HD3 -0.06 0.32 0.33 -0.04 3.65 4.20 1py1A1 LEU 21 H 0.07 0.05 -0.36 -0.55 8.37 7.58 1py1A1 LEU 21 HA 0.10 0.12 0.44 -0.75 4.35 4.25 1py1A1 LEU 21 HB2 0.05 -0.01 -0.01 -0.04 1.64 1.62 1py1A1 LEU 21 HB3 0.05 -0.01 0.03 -0.04 1.64 1.67 1py1A1 LEU 21 HG 0.04 -0.03 -0.03 -0.04 1.64 1.58 1py1A1 LEU 21 HD13 0.02 0.00 -0.01 -0.04 0.93 0.91 1py1A1 LEU 21 HD23 0.03 0.01 -0.00 -0.04 0.89 0.88 1py1A1 ASN 22 H 0.18 0.35 -0.36 -0.55 8.53 8.15 1py1A1 ASN 22 HA 0.12 -0.07 0.40 -0.75 4.76 4.45 1py1A1 ASN 22 HB2 0.31 0.10 0.05 -0.04 2.88 3.29 1py1A1 ASN 22 HB3 0.20 0.19 0.06 -0.04 2.79 3.20 1py1A1 ASN 22 HD21 -0.10 0.36 0.13 -0.04 7.03 7.38 1py1A1 ASN 22 HD22 -0.18 0.00 -0.03 -0.04 7.74 7.50 1py1A1 LYS 23 H 0.09 0.07 0.22 -0.55 8.42 8.25 1py1A1 LYS 23 HA -0.03 0.15 0.55 -0.75 4.32 4.24 1py1A1 LYS 23 HB2 0.03 -0.06 0.15 -0.04 1.87 1.95 1py1A1 LYS 23 HB3 0.00 -0.02 0.06 -0.04 1.79 1.79 1py1A1 LYS 23 HG2 -0.01 0.10 0.03 -0.04 1.46 1.55 1py1A1 LYS 23 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 1py1A1 LYS 23 HD2 -0.04 0.01 0.06 -0.04 1.69 1.68 1py1A1 LYS 23 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1py1A1 LYS 23 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1py1A1 LYS 23 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 1py1A1 GLU 24 H 0.16 0.15 -0.16 -0.55 8.60 8.19 1py1A1 GLU 24 HA 0.17 0.13 0.41 -0.75 4.29 4.24 1py1A1 GLU 24 HB2 0.10 -0.01 0.14 -0.04 2.09 2.28 1py1A1 GLU 24 HB3 0.07 0.01 -0.28 -0.04 1.99 1.75 1py1A1 GLU 24 HG2 0.11 0.20 -0.26 -0.04 2.34 2.35 1py1A1 GLU 24 HG3 0.11 -0.02 -0.04 -0.04 2.34 2.35 1py1A1 LEU 25 H 0.18 0.12 0.10 -0.55 8.37 8.22 1py1A1 LEU 25 HA -0.14 0.13 0.44 -0.75 4.35 4.03 1py1A1 LEU 25 HB2 -0.10 -0.03 0.13 -0.04 1.64 1.60 1py1A1 LEU 25 HB3 -0.90 -0.01 -0.01 -0.04 1.64 0.68 1py1A1 LEU 25 HG 0.20 -0.01 0.06 -0.04 1.64 1.86 1py1A1 LEU 25 HD13 0.05 0.01 0.00 -0.04 0.93 0.94 1py1A1 LEU 25 HD23 -0.22 0.03 -0.02 -0.04 0.89 0.64 1py1A1 ASP 26 H -0.29 0.28 0.16 -0.55 8.40 8.01 1py1A1 ASP 26 HA -0.04 0.17 0.85 -0.75 4.63 4.85 1py1A1 ASP 26 HB2 -0.05 0.13 0.11 -0.04 2.71 2.87 1py1A1 ASP 26 HB3 -0.14 0.11 0.26 -0.04 2.70 2.89 1py1A1 TRP 27 H -0.02 0.39 -0.08 -0.55 7.97 7.72 1py1A1 TRP 27 HA 0.01 0.03 0.33 -0.75 4.62 4.23 1py1A1 TRP 27 HB2 0.02 0.04 0.08 -0.04 3.23 3.32 1py1A1 TRP 27 HB3 0.01 0.03 0.02 -0.04 3.23 3.25 1py1A1 TRP 27 HD1 0.03 0.07 0.02 -0.04 7.22 7.30 1py1A1 TRP 27 HE1 0.05 0.02 0.00 -0.04 10.20 10.23 1py1A1 TRP 27 HE3 0.01 -0.08 0.01 -0.04 7.59 7.49 1py1A1 TRP 27 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.45 1py1A1 TRP 27 HZ3 0.01 0.03 -0.03 -0.04 7.13 7.10 1py1A1 TRP 27 HH2 0.03 0.05 -0.02 -0.04 7.19 7.21 1py1A1 ALA 28 H 0.14 0.12 -0.26 -0.55 8.40 7.85 1py1A1 ALA 28 HA 0.11 0.09 0.38 -0.75 4.34 4.16 1py1A1 ALA 28 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 1py1A1 SER 29 H 0.01 0.24 -0.23 -0.55 8.46 7.93 1py1A1 SER 29 HA 0.03 0.09 0.53 -0.75 4.49 4.38 1py1A1 SER 29 HB2 -0.07 0.13 0.05 -0.04 3.95 4.01 1py1A1 SER 29 HB3 -0.04 0.03 -0.06 -0.04 3.93 3.82 1py1A1 ILE 30 H -0.08 0.50 0.04 -0.55 8.25 8.16 1py1A1 ILE 30 HA -0.09 0.07 0.42 -0.75 4.18 3.83 1py1A1 ILE 30 HB -0.11 -0.05 0.12 -0.04 1.89 1.81 1py1A1 ILE 30 HG12 -0.33 0.07 -0.00 -0.04 1.49 1.18 1py1A1 ILE 30 HG13 -0.34 0.05 0.02 -0.04 1.21 0.90 1py1A1 ILE 30 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.67 1py1A1 ILE 30 HD13 -0.99 -0.01 -0.14 -0.04 0.88 -0.29 1py1A1 ASN 31 H 0.17 0.61 -0.01 -0.55 8.53 8.75 1py1A1 ASN 31 HA 0.12 0.04 0.40 -0.75 4.76 4.55 1py1A1 ASN 31 HB2 0.13 0.10 0.05 -0.04 2.88 3.12 1py1A1 ASN 31 HB3 0.09 -0.02 0.02 -0.04 2.79 2.84 1py1A1 ASN 31 HD21 0.37 -0.06 0.00 -0.04 7.03 7.31 1py1A1 ASN 31 HD22 0.26 0.07 -0.05 -0.04 7.74 7.98 1py1A1 GLY 32 H 0.08 0.29 -0.50 -0.55 8.43 7.76 1py1A1 GLY 32 HA2 0.03 0.01 0.41 -0.51 4.01 3.94 1py1A1 GLY 32 HA3 0.05 0.12 0.33 -0.51 4.01 3.99 1py1A1 PHE 33 H 0.17 0.52 -0.38 -0.55 8.34 8.09 1py1A1 PHE 33 HA -0.05 -0.03 0.45 -0.75 4.62 4.25 1py1A1 PHE 33 HB2 -0.05 -0.02 0.02 -0.04 3.15 3.06 1py1A1 PHE 33 HB3 -0.06 0.22 0.15 -0.04 3.06 3.33 1py1A1 PHE 33 HD2 -0.08 0.02 -0.12 -0.04 7.28 7.06 1py1A1 PHE 33 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 1py1A1 PHE 33 HZ 0.01 0.00 0.02 -0.04 7.32 7.31 1py1A1 CYS 34 H 0.09 0.38 -0.15 -0.55 8.50 8.27 1py1A1 CYS 34 HA -0.23 0.03 0.50 -0.75 4.58 4.13 1py1A1 CYS 34 HB2 -0.02 0.09 0.08 -0.04 2.97 3.09 1py1A1 CYS 34 HB3 -0.13 -0.03 0.05 -0.04 2.97 2.81 1py1A1 GLU 35 H -0.04 0.50 -0.19 -0.55 8.60 8.32 1py1A1 GLU 35 HA -0.08 0.05 0.40 -0.75 4.29 3.91 1py1A1 GLU 35 HB2 -0.03 0.11 0.16 -0.04 2.09 2.29 1py1A1 GLU 35 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 1py1A1 GLU 35 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.25 1py1A1 GLU 35 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 1py1A1 GLN 36 H -0.12 0.48 -0.15 -0.55 8.47 8.14 1py1A1 GLN 36 HA -0.09 0.06 0.51 -0.75 4.36 4.09 1py1A1 GLN 36 HB2 -0.08 0.13 0.10 -0.04 2.15 2.26 1py1A1 GLN 36 HB3 -0.18 0.01 0.05 -0.04 2.02 1.85 1py1A1 GLN 36 HG2 -0.11 -0.11 -0.08 -0.04 2.40 2.07 1py1A1 GLN 36 HG3 -0.06 0.01 0.04 -0.04 2.39 2.33 1py1A1 GLN 36 HE21 -0.02 0.02 -0.71 -0.04 6.97 6.22 1py1A1 GLN 36 HE22 -0.08 -0.16 -0.36 -0.04 7.69 7.05 1py1A1 LEU 37 H -0.36 0.52 -0.18 -0.55 8.37 7.79 1py1A1 LEU 37 HA -0.26 -0.07 0.35 -0.75 4.35 3.62 1py1A1 LEU 37 HB2 -0.30 -0.13 -0.01 -0.04 1.64 1.16 1py1A1 LEU 37 HB3 -0.74 0.17 0.13 -0.04 1.64 1.16 1py1A1 LEU 37 HG -0.31 0.24 -0.04 -0.04 1.64 1.48 1py1A1 LEU 37 HD13 -0.09 -0.03 -0.24 -0.04 0.93 0.54 1py1A1 LEU 37 HD23 -0.58 -0.00 -0.02 -0.04 0.89 0.25 1py1A1 ASN 38 H -0.15 0.26 -0.70 -0.55 8.53 7.40 1py1A1 ASN 38 HA -0.07 0.14 0.82 -0.75 4.76 4.90 1py1A1 ASN 38 HB2 -0.10 0.19 0.08 -0.04 2.88 3.01 1py1A1 ASN 38 HB3 -0.06 -0.02 -0.00 -0.04 2.79 2.67 1py1A1 ASN 38 HD21 -0.05 -0.20 0.01 -0.04 7.03 6.75 1py1A1 ASN 38 HD22 -0.04 0.08 0.09 -0.04 7.74 7.83 1py1A1 GLU 39 H -0.08 0.31 -0.02 -0.55 8.60 8.25 1py1A1 GLU 39 HA -0.03 0.05 0.46 -0.75 4.29 4.02 1py1A1 GLU 39 HB2 -0.05 0.04 0.12 -0.04 2.09 2.16 1py1A1 GLU 39 HB3 -0.03 -0.05 0.17 -0.04 1.99 2.04 1py1A1 GLU 39 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.29 1py1A1 GLU 39 HG3 -0.07 0.22 0.25 -0.04 2.34 2.69 1py1A1 ASP 40 H -0.05 0.23 -0.62 -0.55 8.40 7.41 1py1A1 ASP 40 HA 0.05 0.18 0.83 -0.75 4.63 4.94 1py1A1 ASP 40 HB2 -0.04 0.12 -0.08 -0.04 2.71 2.66 1py1A1 ASP 40 HB3 -0.09 -0.02 0.06 -0.04 2.70 2.60 1py1A1 PHE 41 H 0.32 0.18 0.14 -0.55 8.34 8.43 1py1A1 PHE 41 HA -0.03 0.18 0.51 -0.75 4.62 4.52 1py1A1 PHE 41 HB2 -0.02 0.03 0.16 -0.04 3.15 3.27 1py1A1 PHE 41 HB3 -0.02 0.03 0.13 -0.04 3.06 3.15 1py1A1 PHE 41 HD2 -0.02 -0.00 0.03 -0.04 7.28 7.25 1py1A1 PHE 41 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.32 1py1A1 PHE 41 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 1py1A1 GLU 42 H -0.43 -0.05 -0.37 -0.55 8.60 7.21 1py1A1 GLU 42 HA -0.38 0.20 0.71 -0.75 4.29 4.06 1py1A1 GLU 42 HB2 -0.67 -0.05 0.04 -0.04 2.09 1.37 1py1A1 GLU 42 HB3 -0.27 0.00 -0.09 -0.04 1.99 1.59 1py1A1 GLU 42 HG2 -0.23 -0.00 -0.01 -0.04 2.34 2.06 1py1A1 GLU 42 HG3 -0.22 0.00 0.06 -0.04 2.34 2.14 1py1A1 GLY 43 H -0.16 0.09 -0.17 -0.55 8.43 7.65 1py1A1 GLY 43 HA2 -0.11 -0.10 0.36 -0.51 4.01 3.65 1py1A1 GLY 43 HA3 -0.12 0.28 0.42 -0.51 4.01 4.07 1py1A1 PRO 44 HA 0.12 -0.03 0.39 -0.51 4.44 4.40 1py1A1 PRO 44 HB2 -0.03 0.09 0.03 -0.04 2.28 2.32 1py1A1 PRO 44 HB3 0.02 0.00 -0.03 -0.04 2.02 1.97 1py1A1 PRO 44 HG2 -0.00 0.00 -0.03 -0.04 2.03 1.96 1py1A1 PRO 44 HG3 0.02 -0.02 -0.03 -0.04 2.03 1.96 1py1A1 PRO 44 HD2 -0.06 0.09 -0.25 -0.04 3.68 3.42 1py1A1 PRO 44 HD3 -0.06 0.55 0.29 -0.04 3.65 4.39 1py1A1 PRO 45 HA -0.06 0.04 0.50 -0.51 4.44 4.41 1py1A1 PRO 45 HB2 -0.05 0.06 0.03 -0.04 2.28 2.28 1py1A1 PRO 45 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 1py1A1 PRO 45 HG2 -0.05 0.06 0.07 -0.04 2.03 2.06 1py1A1 PRO 45 HG3 -0.05 0.00 0.03 -0.04 2.03 1.98 1py1A1 PRO 45 HD2 -0.09 0.50 -0.22 -0.04 3.68 3.84 1py1A1 PRO 45 HD3 -0.05 0.10 -0.05 -0.04 3.65 3.61 1py1A1 LEU 46 H -0.04 0.49 -0.15 -0.55 8.37 8.12 1py1A1 LEU 46 HA 0.00 0.07 0.59 -0.75 4.35 4.26 1py1A1 LEU 46 HB2 -0.05 0.05 0.06 -0.04 1.64 1.66 1py1A1 LEU 46 HB3 -0.04 0.07 0.14 -0.04 1.64 1.77 1py1A1 LEU 46 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 1py1A1 LEU 46 HD13 0.01 -0.03 -0.21 -0.04 0.93 0.66 1py1A1 LEU 46 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 1py1A1 ALA 47 H 0.02 0.82 0.07 -0.55 8.40 8.76 1py1A1 ALA 47 HA 0.26 -0.03 0.42 -0.75 4.34 4.22 1py1A1 ALA 47 HB3 0.13 0.02 0.03 -0.04 1.41 1.55 1py1A1 THR 48 H 0.02 0.50 -0.22 -0.55 8.28 8.04 1py1A1 THR 48 HA -0.06 0.04 0.37 -0.75 4.39 3.98 1py1A1 THR 48 HB -0.39 -0.03 -0.01 -0.04 4.32 3.85 1py1A1 THR 48 HG23 -0.59 0.04 -0.09 -0.04 1.22 0.54 1py1A1 ARG 49 H 0.08 0.31 -0.38 -0.55 8.46 7.92 1py1A1 ARG 49 HA 0.16 0.08 0.49 -0.75 4.34 4.31 1py1A1 ARG 49 HB2 0.06 0.11 0.14 -0.04 1.90 2.17 1py1A1 ARG 49 HB3 0.06 -0.04 0.00 -0.04 1.80 1.78 1py1A1 ARG 49 HG2 0.08 -0.02 0.01 -0.04 1.67 1.70 1py1A1 ARG 49 HG3 0.05 0.21 0.10 -0.04 1.67 1.98 1py1A1 ARG 49 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 1py1A1 ARG 49 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 1py1A1 LEU 50 H 0.13 0.42 -0.14 -0.55 8.37 8.23 1py1A1 LEU 50 HA 0.11 0.05 0.49 -0.75 4.35 4.25 1py1A1 LEU 50 HB2 0.20 0.09 0.13 -0.04 1.64 2.01 1py1A1 LEU 50 HB3 0.10 -0.04 -0.02 -0.04 1.64 1.64 1py1A1 LEU 50 HG 0.09 0.16 0.02 -0.04 1.64 1.87 1py1A1 LEU 50 HD13 0.15 -0.03 -0.17 -0.04 0.93 0.83 1py1A1 LEU 50 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.87 1py1A1 LEU 51 H 0.18 0.61 -0.14 -0.55 8.37 8.47 1py1A1 LEU 51 HA 0.03 0.03 0.42 -0.75 4.35 4.08 1py1A1 LEU 51 HB2 0.28 0.08 0.12 -0.04 1.64 2.07 1py1A1 LEU 51 HB3 0.23 -0.01 -0.04 -0.04 1.64 1.78 1py1A1 LEU 51 HG 0.13 0.07 -0.00 -0.04 1.64 1.81 1py1A1 LEU 51 HD13 0.25 -0.02 -0.11 -0.04 0.93 1.01 1py1A1 LEU 51 HD23 -0.16 0.01 -0.04 -0.04 0.89 0.67 1py1A1 ALA 52 H 0.30 0.53 -0.18 -0.55 8.40 8.50 1py1A1 ALA 52 HA 0.04 0.01 0.29 -0.75 4.34 3.93 1py1A1 ALA 52 HB3 0.09 0.02 0.11 -0.04 1.41 1.58 1py1A1 HIS 53 H 0.17 0.38 -0.38 -0.55 8.41 8.04 1py1A1 HIS 53 HA 0.01 0.06 0.42 -0.75 4.63 4.36 1py1A1 HIS 53 HB2 0.02 0.01 0.09 -0.04 3.26 3.34 1py1A1 HIS 53 HB3 0.02 0.08 0.11 -0.04 3.20 3.37 1py1A1 HIS 53 HD2 0.00 0.01 0.00 -0.04 6.97 6.94 1py1A1 HIS 53 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.61 1py1A1 LYS 54 H 0.02 0.44 -0.15 -0.55 8.42 8.17 1py1A1 LYS 54 HA -0.20 0.00 0.41 -0.75 4.32 3.78 1py1A1 LYS 54 HB2 -0.06 0.05 0.15 -0.04 1.87 1.97 1py1A1 LYS 54 HB3 -0.12 0.02 -0.02 -0.04 1.79 1.64 1py1A1 LYS 54 HG2 0.00 0.19 0.04 -0.04 1.46 1.65 1py1A1 LYS 54 HG3 -0.10 -0.05 -0.05 -0.04 1.46 1.23 1py1A1 LYS 54 HD2 -0.09 0.04 -0.02 -0.04 1.69 1.58 1py1A1 LYS 54 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.49 1py1A1 LYS 54 HE2 0.07 -0.03 -0.08 -0.04 2.99 2.90 1py1A1 LYS 54 HE3 -0.04 0.01 -0.18 -0.04 2.99 2.73 1py1A1 ILE 55 H -0.02 0.81 -0.07 -0.55 8.25 8.42 1py1A1 ILE 55 HA -0.04 -0.03 0.41 -0.75 4.18 3.77 1py1A1 ILE 55 HB -0.01 0.10 0.03 -0.04 1.89 1.96 1py1A1 ILE 55 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 1py1A1 ILE 55 HG13 0.05 0.14 -0.03 -0.04 1.21 1.33 1py1A1 ILE 55 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1py1A1 ILE 55 HD13 0.18 -0.03 -0.16 -0.04 0.88 0.82 1py1A1 GLN 56 H -0.10 0.30 -0.66 -0.55 8.47 7.46 1py1A1 GLN 56 HA -0.05 0.13 0.66 -0.75 4.36 4.35 1py1A1 GLN 56 HB2 -0.07 0.03 0.06 -0.04 2.15 2.13 1py1A1 GLN 56 HB3 -0.03 -0.09 0.12 -0.04 2.02 1.98 1py1A1 GLN 56 HG2 -0.05 -0.03 -0.10 -0.04 2.40 2.18 1py1A1 GLN 56 HG3 -0.05 0.27 -0.00 -0.04 2.39 2.56 1py1A1 GLN 56 HE21 -0.05 -0.10 -0.00 -0.04 6.97 6.78 1py1A1 GLN 56 HE22 -0.08 0.17 0.04 -0.04 7.69 7.78 1py1A1 SER 57 H -0.11 0.39 -0.46 -0.55 8.46 7.73 1py1A1 SER 57 HA -0.11 0.09 0.57 -0.75 4.49 4.29 1py1A1 SER 57 HB2 -0.16 0.05 0.15 -0.04 3.95 3.95 1py1A1 SER 57 HB3 -0.09 0.08 0.12 -0.04 3.93 4.00 1py1A1 PRO 58 HA -0.00 0.18 0.51 -0.51 4.44 4.61 1py1A1 PRO 58 HB2 0.00 -0.05 0.05 -0.04 2.28 2.24 1py1A1 PRO 58 HB3 0.00 0.04 0.15 -0.04 2.02 2.18 1py1A1 PRO 58 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 1py1A1 PRO 58 HG3 -0.00 0.12 0.10 -0.04 2.03 2.21 1py1A1 PRO 58 HD2 -0.02 0.01 0.25 -0.04 3.68 3.87 1py1A1 PRO 58 HD3 -0.04 0.26 0.29 -0.04 3.65 4.13 1py1A1 GLN 59 H -0.01 0.10 -0.32 -0.55 8.47 7.69 1py1A1 GLN 59 HA 0.03 0.10 0.63 -0.75 4.36 4.36 1py1A1 GLN 59 HB2 0.00 0.02 0.18 -0.04 2.15 2.31 1py1A1 GLN 59 HB3 0.05 -0.03 0.08 -0.04 2.02 2.09 1py1A1 GLN 59 HG2 0.02 0.04 0.00 -0.04 2.40 2.42 1py1A1 GLN 59 HG3 0.01 -0.01 0.02 -0.04 2.39 2.36 1py1A1 GLN 59 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 1py1A1 GLN 59 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 1py1A1 GLU 60 H 0.05 0.30 0.23 -0.55 8.60 8.64 1py1A1 GLU 60 HA 0.05 0.11 0.34 -0.75 4.29 4.03 1py1A1 GLU 60 HB2 0.06 0.10 0.23 -0.04 2.09 2.43 1py1A1 GLU 60 HB3 0.11 -0.03 0.14 -0.04 1.99 2.17 1py1A1 GLU 60 HG2 0.10 -0.02 -0.05 -0.04 2.34 2.32 1py1A1 GLU 60 HG3 0.05 -0.01 0.11 -0.04 2.34 2.45 1py1A1 TRP 61 H 0.26 0.13 -0.09 -0.55 7.97 7.72 1py1A1 TRP 61 HA -0.03 0.00 0.32 -0.75 4.62 4.16 1py1A1 TRP 61 HB2 -0.02 -0.02 0.10 -0.04 3.23 3.25 1py1A1 TRP 61 HB3 -0.03 0.02 0.02 -0.04 3.23 3.20 1py1A1 TRP 61 HD1 -0.03 0.22 0.03 -0.04 7.22 7.40 1py1A1 TRP 61 HE1 -0.04 0.20 -0.06 -0.04 10.20 10.26 1py1A1 TRP 61 HE3 -0.03 -0.06 0.01 -0.04 7.59 7.47 1py1A1 TRP 61 HZ2 -0.06 -0.07 -0.37 -0.04 7.44 6.90 1py1A1 TRP 61 HZ3 -0.03 -0.02 -0.07 -0.04 7.13 6.98 1py1A1 TRP 61 HH2 -0.05 -0.08 -0.09 -0.04 7.19 6.94 1py1A1 GLU 62 H 0.04 0.40 -0.42 -0.55 8.60 8.06 1py1A1 GLU 62 HA -0.28 0.22 0.54 -0.75 4.29 4.03 1py1A1 GLU 62 HB2 -0.06 -0.11 0.13 -0.04 2.09 2.01 1py1A1 GLU 62 HB3 -0.06 0.12 0.20 -0.04 1.99 2.21 1py1A1 GLU 62 HG2 -0.12 0.07 -0.11 -0.04 2.34 2.14 1py1A1 GLU 62 HG3 -0.14 0.16 0.13 -0.04 2.34 2.44 1py1A1 ALA 63 H -0.05 0.35 0.05 -0.55 8.40 8.20 1py1A1 ALA 63 HA -0.08 0.11 0.29 -0.75 4.34 3.90 1py1A1 ALA 63 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1py1A1 ILE 64 H -0.04 0.69 -0.07 -0.55 8.25 8.28 1py1A1 ILE 64 HA -0.01 0.03 0.39 -0.75 4.18 3.84 1py1A1 ILE 64 HB 0.09 0.06 0.04 -0.04 1.89 2.05 1py1A1 ILE 64 HG12 0.09 0.16 0.01 -0.04 1.49 1.71 1py1A1 ILE 64 HG13 0.21 -0.06 -0.12 -0.04 1.21 1.20 1py1A1 ILE 64 HG23 0.13 -0.01 -0.17 -0.04 0.93 0.84 1py1A1 ILE 64 HD13 0.07 -0.03 -0.11 -0.04 0.88 0.77 1py1A1 GLN 65 H -0.49 0.52 -0.19 -0.55 8.47 7.76 1py1A1 GLN 65 HA -0.45 -0.05 0.41 -0.75 4.36 3.51 1py1A1 GLN 65 HB2 -0.58 0.11 0.19 -0.04 2.15 1.84 1py1A1 GLN 65 HB3 -0.55 0.14 0.18 -0.04 2.02 1.74 1py1A1 GLN 65 HG2 -1.51 -0.18 0.03 -0.04 2.40 0.70 1py1A1 GLN 65 HG3 -1.97 0.36 0.16 -0.04 2.39 0.91 1py1A1 GLN 65 HE21 -0.67 0.44 -0.27 -0.04 6.97 6.43 1py1A1 GLN 65 HE22 -1.60 0.16 -0.31 -0.04 7.69 5.90 1py1A1 ALA 66 H -0.23 0.49 -0.41 -0.55 8.40 7.71 1py1A1 ALA 66 HA -0.19 -0.04 0.34 -0.75 4.34 3.71 1py1A1 ALA 66 HB3 -0.10 0.07 0.03 -0.04 1.41 1.36 1py1A1 LEU 67 H -0.07 0.51 -0.24 -0.55 8.37 8.03 1py1A1 LEU 67 HA 0.08 -0.00 0.50 -0.75 4.35 4.18 1py1A1 LEU 67 HB2 0.00 0.12 0.17 -0.04 1.64 1.89 1py1A1 LEU 67 HB3 0.04 -0.07 -0.00 -0.04 1.64 1.57 1py1A1 LEU 67 HG 0.01 0.23 0.06 -0.04 1.64 1.90 1py1A1 LEU 67 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 1py1A1 LEU 67 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1py1A1 THR 68 H -0.08 0.52 -0.18 -0.55 8.28 7.98 1py1A1 THR 68 HA 0.06 0.02 0.48 -0.75 4.39 4.20 1py1A1 THR 68 HB -0.22 0.20 0.16 -0.04 4.32 4.42 1py1A1 THR 68 HG23 -0.15 -0.04 -0.08 -0.04 1.22 0.92 1py1A1 VAL 69 H -0.12 0.56 -0.21 -0.55 8.24 7.92 1py1A1 VAL 69 HA -0.07 -0.03 0.46 -0.75 4.13 3.74 1py1A1 VAL 69 HB -0.17 0.21 0.15 -0.04 2.12 2.27 1py1A1 VAL 69 HG13 -0.32 -0.02 -0.14 -0.04 0.97 0.45 1py1A1 VAL 69 HG23 -0.28 0.06 -0.04 -0.04 0.95 0.65 1py1A1 LEU 70 H 0.06 0.59 -0.11 -0.55 8.37 8.37 1py1A1 LEU 70 HA 0.22 -0.01 0.36 -0.75 4.35 4.16 1py1A1 LEU 70 HB2 0.27 -0.03 0.06 -0.04 1.64 1.90 1py1A1 LEU 70 HB3 0.22 0.11 0.19 -0.04 1.64 2.12 1py1A1 LEU 70 HG 0.57 0.03 -0.34 -0.04 1.64 1.87 1py1A1 LEU 70 HD13 0.29 -0.02 -0.06 -0.04 0.93 1.10 1py1A1 LEU 70 HD23 0.55 -0.00 -0.05 -0.04 0.89 1.34 1py1A1 GLU 71 H 0.18 0.54 -0.27 -0.55 8.60 8.50 1py1A1 GLU 71 HA 0.38 0.03 0.33 -0.75 4.29 4.27 1py1A1 GLU 71 HB2 0.16 0.12 0.13 -0.04 2.09 2.47 1py1A1 GLU 71 HB3 0.17 0.06 0.14 -0.04 1.99 2.32 1py1A1 GLU 71 HG2 0.18 -0.03 -0.21 -0.04 2.34 2.25 1py1A1 GLU 71 HG3 0.18 -0.01 0.00 -0.04 2.34 2.48 1py1A1 THR 72 H 0.15 0.54 -0.21 -0.55 8.28 8.21 1py1A1 THR 72 HA 0.16 0.03 0.41 -0.75 4.39 4.23 1py1A1 THR 72 HB 0.14 0.08 0.14 -0.04 4.32 4.63 1py1A1 THR 72 HG23 0.19 -0.04 -0.16 -0.04 1.22 1.17 1py1A1 CYS 73 H 0.04 0.61 -0.13 -0.55 8.50 8.48 1py1A1 CYS 73 HA -0.14 -0.07 0.41 -0.75 4.58 4.03 1py1A1 CYS 73 HB2 -0.35 0.13 0.05 -0.04 2.97 2.75 1py1A1 CYS 73 HB3 -1.01 -0.08 0.01 -0.04 2.97 1.85 1py1A1 MET 74 H 0.16 0.42 -0.43 -0.55 8.47 8.08 1py1A1 MET 74 HA 0.23 -0.04 0.36 -0.75 4.52 4.31 1py1A1 MET 74 HB2 0.33 0.17 0.13 -0.04 2.15 2.74 1py1A1 MET 74 HB3 0.16 -0.03 -0.05 -0.04 2.03 2.07 1py1A1 MET 74 HG2 0.25 0.19 -0.01 -0.04 2.63 3.01 1py1A1 MET 74 HG3 -0.14 -0.05 -0.07 -0.04 2.56 2.26 1py1A1 MET 74 HE3 -1.22 0.00 -0.06 -0.04 2.10 0.79 1py1A1 LYS 75 H 0.15 0.33 -0.14 -0.55 8.42 8.20 1py1A1 LYS 75 HA 0.13 0.05 0.44 -0.75 4.32 4.19 1py1A1 LYS 75 HB2 0.09 0.02 0.14 -0.04 1.87 2.08 1py1A1 LYS 75 HB3 0.07 -0.07 0.05 -0.04 1.79 1.81 1py1A1 LYS 75 HG2 0.16 -0.03 -0.01 -0.04 1.46 1.54 1py1A1 LYS 75 HG3 0.16 0.30 0.12 -0.04 1.46 1.99 1py1A1 LYS 75 HD2 0.08 -0.02 -0.00 -0.04 1.69 1.70 1py1A1 LYS 75 HD3 0.11 -0.03 -0.03 -0.04 1.68 1.69 1py1A1 LYS 75 HE2 0.10 -0.03 -0.04 -0.04 2.99 2.98 1py1A1 LYS 75 HE3 0.06 0.02 0.00 -0.04 2.99 3.03 1py1A1 SER 76 H 0.02 0.44 -0.06 -0.55 8.46 8.32 1py1A1 SER 76 HA -0.00 0.00 0.40 -0.75 4.49 4.14 1py1A1 SER 76 HB2 -0.07 -0.08 0.13 -0.04 3.95 3.88 1py1A1 SER 76 HB3 -0.03 -0.08 -0.03 -0.04 3.93 3.75 1py1A1 CYS 77 H -0.14 0.35 0.09 -0.55 8.50 8.25 1py1A1 CYS 77 HA -0.12 -0.02 0.47 -0.75 4.58 4.15 1py1A1 CYS 77 HB2 -0.26 0.11 0.06 -0.04 2.97 2.84 1py1A1 CYS 77 HB3 -0.16 -0.22 0.11 -0.04 2.97 2.66 1py1A1 GLY 78 H -0.13 -0.03 0.13 -0.55 8.43 7.86 1py1A1 GLY 78 HA2 -0.09 0.37 0.70 -0.51 4.01 4.48 1py1A1 GLY 78 HA3 -0.06 -0.06 0.45 -0.51 4.01 3.83 1py1A1 LYS 79 H 0.01 0.19 0.17 -0.55 8.42 8.24 1py1A1 LYS 79 HA 0.12 0.11 0.41 -0.75 4.32 4.21 1py1A1 LYS 79 HB2 0.04 0.07 0.13 -0.04 1.87 2.07 1py1A1 LYS 79 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 1py1A1 LYS 79 HG2 -0.00 -0.05 -0.04 -0.04 1.46 1.32 1py1A1 LYS 79 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1py1A1 LYS 79 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 1py1A1 LYS 79 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1py1A1 LYS 79 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1py1A1 LYS 79 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1py1A1 ARG 80 H -0.04 0.07 -0.16 -0.55 8.46 7.77 1py1A1 ARG 80 HA -0.02 0.08 0.37 -0.75 4.34 4.02 1py1A1 ARG 80 HB2 -0.03 -0.08 0.08 -0.04 1.90 1.82 1py1A1 ARG 80 HB3 -0.01 0.10 0.03 -0.04 1.80 1.88 1py1A1 ARG 80 HG2 -0.00 0.08 0.06 -0.04 1.67 1.76 1py1A1 ARG 80 HG3 -0.01 -0.07 0.08 -0.04 1.67 1.63 1py1A1 ARG 80 HD2 -0.03 0.09 0.06 -0.04 3.22 3.30 1py1A1 ARG 80 HD3 -0.02 0.05 0.05 -0.04 3.22 3.26 1py1A1 PHE 81 H -0.01 0.12 -0.28 -0.55 8.34 7.61 1py1A1 PHE 81 HA -0.16 0.06 0.52 -0.75 4.62 4.29 1py1A1 PHE 81 HB2 -0.18 -0.03 -0.00 -0.04 3.15 2.90 1py1A1 PHE 81 HB3 -0.30 0.16 -0.03 -0.04 3.06 2.84 1py1A1 PHE 81 HD2 -0.18 0.05 -0.17 -0.04 7.28 6.94 1py1A1 PHE 81 HE2 -0.11 0.02 -0.14 -0.04 7.38 7.11 1py1A1 PHE 81 HZ -0.10 0.00 -0.10 -0.04 7.32 7.08 1py1A1 HIS 82 H -0.20 0.56 -0.03 -0.55 8.41 8.20 1py1A1 HIS 82 HA -0.31 0.04 0.33 -0.75 4.63 3.94 1py1A1 HIS 82 HB2 -0.09 -0.12 0.10 -0.04 3.26 3.12 1py1A1 HIS 82 HB3 -0.15 -0.04 -0.04 -0.04 3.20 2.92 1py1A1 HIS 82 HD2 -0.17 -0.13 -0.02 -0.04 6.97 6.61 1py1A1 HIS 82 HE1 -0.01 0.00 0.04 -0.04 7.75 7.73 1py1A1 ASP 83 H -0.06 0.67 -0.28 -0.55 8.40 8.18 1py1A1 ASP 83 HA -0.10 0.02 0.41 -0.75 4.63 4.20 1py1A1 ASP 83 HB2 -0.07 0.20 0.07 -0.04 2.71 2.87 1py1A1 ASP 83 HB3 -0.07 -0.05 -0.06 -0.04 2.70 2.48 1py1A1 GLU 84 H -0.24 0.31 -0.26 -0.55 8.60 7.86 1py1A1 GLU 84 HA -0.17 0.01 0.42 -0.75 4.29 3.79 1py1A1 GLU 84 HB2 -0.24 0.09 0.12 -0.04 2.09 2.02 1py1A1 GLU 84 HB3 -0.52 0.05 0.00 -0.04 1.99 1.48 1py1A1 GLU 84 HG2 -0.14 -0.03 -0.64 -0.04 2.34 1.49 1py1A1 GLU 84 HG3 -0.18 -0.04 -0.04 -0.04 2.34 2.05 1py1A1 VAL 85 H -0.61 0.53 -0.09 -0.55 8.24 7.51 1py1A1 VAL 85 HA -0.63 0.01 0.47 -0.75 4.13 3.23 1py1A1 VAL 85 HB -0.65 0.11 0.03 -0.04 2.12 1.56 1py1A1 VAL 85 HG13 -0.63 -0.01 -0.13 -0.04 0.97 0.16 1py1A1 VAL 85 HG23 -1.18 0.01 -0.05 -0.04 0.95 -0.31 1py1A1 GLY 86 H -0.25 0.30 -0.53 -0.55 8.43 7.40 1py1A1 GLY 86 HA2 -0.12 0.02 0.47 -0.51 4.01 3.87 1py1A1 GLY 86 HA3 -0.16 0.02 0.33 -0.51 4.01 3.68 1py1A1 LYS 87 H -0.10 0.32 -0.62 -0.55 8.42 7.47 1py1A1 LYS 87 HA -0.21 0.17 0.93 -0.75 4.32 4.45 1py1A1 LYS 87 HB2 -0.04 0.20 0.16 -0.04 1.87 2.15 1py1A1 LYS 87 HB3 -0.00 -0.27 0.11 -0.04 1.79 1.58 1py1A1 LYS 87 HG2 -0.08 -0.04 0.06 -0.04 1.46 1.37 1py1A1 LYS 87 HG3 -0.09 0.27 -0.02 -0.04 1.46 1.58 1py1A1 LYS 87 HD2 -0.05 0.04 -0.00 -0.04 1.69 1.63 1py1A1 LYS 87 HD3 -0.01 -0.08 0.04 -0.04 1.68 1.58 1py1A1 LYS 87 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.92 1py1A1 LYS 87 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1py1A1 PHE 88 H -0.11 0.22 0.16 -0.55 8.34 8.06 1py1A1 PHE 88 HA 0.04 0.08 0.47 -0.75 4.62 4.45 1py1A1 PHE 88 HB2 0.02 0.02 0.10 -0.04 3.15 3.24 1py1A1 PHE 88 HB3 0.01 0.04 0.04 -0.04 3.06 3.11 1py1A1 PHE 88 HD2 0.03 -0.02 -0.00 -0.04 7.28 7.25 1py1A1 PHE 88 HE2 0.04 0.04 -0.00 -0.04 7.38 7.42 1py1A1 PHE 88 HZ 0.03 0.03 0.01 -0.04 7.32 7.35 1py1A1 ARG 89 H 0.12 0.07 -0.28 -0.55 8.46 7.81 1py1A1 ARG 89 HA 0.09 0.07 0.33 -0.75 4.34 4.08 1py1A1 ARG 89 HB2 0.06 -0.01 0.08 -0.04 1.90 2.00 1py1A1 ARG 89 HB3 0.06 0.00 0.04 -0.04 1.80 1.86 1py1A1 ARG 89 HG2 0.09 0.05 -0.26 -0.04 1.67 1.51 1py1A1 ARG 89 HG3 0.06 0.00 0.04 -0.04 1.67 1.73 1py1A1 ARG 89 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.20 1py1A1 ARG 89 HD3 0.03 0.03 -0.02 -0.04 3.22 3.22 1py1A1 PHE 90 H 0.19 0.27 -0.44 -0.55 8.34 7.81 1py1A1 PHE 90 HA 0.02 0.18 0.92 -0.75 4.62 4.98 1py1A1 PHE 90 HB2 -0.05 -0.02 -0.00 -0.04 3.15 3.04 1py1A1 PHE 90 HB3 -0.05 0.18 0.17 -0.04 3.06 3.31 1py1A1 PHE 90 HD2 0.01 0.12 -0.05 -0.04 7.28 7.32 1py1A1 PHE 90 HE2 0.12 0.01 -0.02 -0.04 7.38 7.45 1py1A1 PHE 90 HZ 0.13 -0.00 -0.09 -0.04 7.32 7.32 1py1A1 LEU 91 H 0.20 0.63 0.16 -0.55 8.37 8.82 1py1A1 LEU 91 HA 0.07 0.04 0.36 -0.75 4.35 4.08 1py1A1 LEU 91 HB2 0.33 -0.09 0.01 -0.04 1.64 1.85 1py1A1 LEU 91 HB3 0.23 -0.03 -0.01 -0.04 1.64 1.79 1py1A1 LEU 91 HG 0.16 0.27 -0.03 -0.04 1.64 2.00 1py1A1 LEU 91 HD13 0.01 -0.04 -0.35 -0.04 0.93 0.51 1py1A1 LEU 91 HD23 0.30 -0.01 -0.00 -0.04 0.89 1.14 1py1A1 ASN 92 H 0.09 0.68 -0.26 -0.55 8.53 8.49 1py1A1 ASN 92 HA -0.05 0.00 0.39 -0.75 4.76 4.34 1py1A1 ASN 92 HB2 -0.01 0.16 0.04 -0.04 2.88 3.03 1py1A1 ASN 92 HB3 -0.09 -0.03 -0.04 -0.04 2.79 2.59 1py1A1 ASN 92 HD21 -0.06 -0.05 -0.05 -0.04 7.03 6.82 1py1A1 ASN 92 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64 1py1A1 GLU 93 H -0.14 0.30 -0.33 -0.55 8.60 7.88 1py1A1 GLU 93 HA -0.14 0.01 0.38 -0.75 4.29 3.79 1py1A1 GLU 93 HB2 -0.45 0.15 0.15 -0.04 2.09 1.89 1py1A1 GLU 93 HB3 -0.18 0.01 0.03 -0.04 1.99 1.81 1py1A1 GLU 93 HG2 -0.07 0.18 0.17 -0.04 2.34 2.58 1py1A1 GLU 93 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.28 1py1A1 LEU 94 H -0.29 0.35 -0.17 -0.55 8.37 7.72 1py1A1 LEU 94 HA -0.11 0.06 0.45 -0.75 4.35 3.99 1py1A1 LEU 94 HB2 -0.03 0.13 0.10 -0.04 1.64 1.80 1py1A1 LEU 94 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.55 1py1A1 LEU 94 HG -0.54 0.06 -0.02 -0.04 1.64 1.10 1py1A1 LEU 94 HD13 0.38 -0.01 -0.04 -0.04 0.93 1.22 1py1A1 LEU 94 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1py1A1 ILE 95 H -0.08 0.50 -0.20 -0.55 8.25 7.93 1py1A1 ILE 95 HA -0.01 0.04 0.46 -0.75 4.18 3.92 1py1A1 ILE 95 HB -0.11 0.11 0.14 -0.04 1.89 1.99 1py1A1 ILE 95 HG12 0.04 -0.03 -0.04 -0.04 1.49 1.42 1py1A1 ILE 95 HG13 0.03 0.19 0.00 -0.04 1.21 1.39 1py1A1 ILE 95 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1py1A1 ILE 95 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.75 1py1A1 LYS 96 H -0.18 0.59 -0.11 -0.55 8.42 8.17 1py1A1 LYS 96 HA -0.30 -0.00 0.42 -0.75 4.32 3.68 1py1A1 LYS 96 HB2 -0.14 0.17 0.10 -0.04 1.87 1.95 1py1A1 LYS 96 HB3 -0.11 -0.12 0.06 -0.04 1.79 1.57 1py1A1 LYS 96 HG2 -0.82 -0.06 0.01 -0.04 1.46 0.56 1py1A1 LYS 96 HG3 -0.38 0.20 0.03 -0.04 1.46 1.27 1py1A1 LYS 96 HD2 -0.12 0.04 -0.02 -0.04 1.69 1.54 1py1A1 LYS 96 HD3 -0.11 -0.04 -0.00 -0.04 1.68 1.49 1py1A1 LYS 96 HE2 -0.17 -0.02 -0.04 -0.04 2.99 2.71 1py1A1 LYS 96 HE3 -0.16 -0.01 -0.14 -0.04 2.99 2.63 1py1A1 VAL 97 H -0.06 0.29 -0.52 -0.55 8.24 7.40 1py1A1 VAL 97 HA 0.00 0.04 0.32 -0.75 4.13 3.73 1py1A1 VAL 97 HB -0.03 0.08 0.05 -0.04 2.12 2.19 1py1A1 VAL 97 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 1py1A1 VAL 97 HG23 -0.04 0.06 -0.08 -0.04 0.95 0.85 1py1A1 VAL 98 H 0.01 0.27 -0.21 -0.55 8.24 7.76 1py1A1 VAL 98 HA 0.02 0.17 0.73 -0.75 4.13 4.29 1py1A1 VAL 98 HB 0.02 -0.01 0.05 -0.04 2.12 2.14 1py1A1 VAL 98 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1py1A1 VAL 98 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1py1A1 SER 99 H 0.08 0.60 -0.05 -0.55 8.46 8.53 1py1A1 SER 99 HA 0.06 0.16 0.66 -0.75 4.49 4.61 1py1A1 SER 99 HB2 0.12 0.02 0.08 -0.04 3.95 4.13 1py1A1 SER 99 HB3 0.42 -0.01 0.06 -0.04 3.93 4.36 1py1A1 PRO 100 HA 0.00 0.01 0.37 -0.51 4.44 4.31 1py1A1 PRO 100 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.25 1py1A1 PRO 100 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1py1A1 PRO 100 HG2 -0.01 0.05 0.07 -0.04 2.03 2.11 1py1A1 PRO 100 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 1py1A1 PRO 100 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1py1A1 PRO 100 HD3 0.02 0.33 0.34 -0.04 3.65 4.30 1py1A1 LYS 101 H -0.07 0.08 -0.33 -0.55 8.42 7.54 1py1A1 LYS 101 HA -0.24 0.05 0.34 -0.75 4.32 3.72 1py1A1 LYS 101 HB2 -0.88 0.01 -0.10 -0.04 1.87 0.86 1py1A1 LYS 101 HB3 -0.51 -0.01 0.10 -0.04 1.79 1.34 1py1A1 LYS 101 HG2 -0.13 0.02 0.02 -0.04 1.46 1.33 1py1A1 LYS 101 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.32 1py1A1 LYS 101 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1py1A1 LYS 101 HD3 -0.11 -0.01 -0.00 -0.04 1.68 1.52 1py1A1 LYS 101 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 1py1A1 LYS 101 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1py1A1 TYR 102 H 0.01 0.45 -0.76 -0.55 8.29 7.43 1py1A1 TYR 102 HA -0.01 0.13 0.69 -0.75 4.56 4.62 1py1A1 TYR 102 HB2 -0.01 0.24 0.25 -0.04 3.06 3.50 1py1A1 TYR 102 HB3 -0.01 -0.08 0.21 -0.04 2.98 3.07 1py1A1 TYR 102 HD2 -0.01 0.05 -0.06 -0.04 7.15 7.09 1py1A1 TYR 102 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.68 1py1A1 LEU 103 H 0.17 0.15 0.14 -0.55 8.37 8.28 1py1A1 LEU 103 HA 0.05 -0.04 0.30 -0.75 4.35 3.90 1py1A1 LEU 103 HB2 0.04 0.21 -0.04 -0.04 1.64 1.81 1py1A1 LEU 103 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 1py1A1 LEU 103 HG 0.03 -0.03 0.02 -0.04 1.64 1.63 1py1A1 LEU 103 HD13 0.07 -0.03 0.04 -0.04 0.93 0.96 1py1A1 LEU 103 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1py1A1 GLY 104 H 0.10 0.17 -0.90 -0.55 8.43 7.25 1py1A1 GLY 104 HA2 0.03 0.23 0.02 -0.51 4.01 3.78 1py1A1 GLY 104 HA3 0.04 -0.06 -0.39 -0.51 4.01 3.09 1py1A1 SER 105 H 0.01 0.31 -0.12 -0.55 8.46 8.11 1py1A1 SER 105 HA 0.00 0.01 0.43 -0.75 4.49 4.17 1py1A1 SER 105 HB2 0.00 0.02 0.08 -0.04 3.95 4.00 1py1A1 SER 105 HB3 -0.00 -0.06 0.03 -0.04 3.93 3.85 1py1A1 ARG 106 H 0.01 0.24 -0.21 -0.55 8.46 7.95 1py1A1 ARG 106 HA 0.01 0.04 0.59 -0.75 4.34 4.23 1py1A1 ARG 106 HB2 0.01 0.08 0.11 -0.04 1.90 2.06 1py1A1 ARG 106 HB3 0.01 -0.07 0.20 -0.04 1.80 1.90 1py1A1 ARG 106 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.59 1py1A1 ARG 106 HG3 0.01 -0.07 -0.08 -0.04 1.67 1.49 1py1A1 ARG 106 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1py1A1 ARG 106 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 1py1A1 THR 107 H 0.01 0.49 -0.47 -0.55 8.28 7.76 1py1A1 THR 107 HA 0.01 0.08 1.00 -0.75 4.39 4.73 1py1A1 THR 107 HB 0.01 0.20 0.05 -0.04 4.32 4.54 1py1A1 THR 107 HG23 0.01 -0.04 -0.16 -0.04 1.22 0.98 1py1A1 SER 108 H 0.01 0.13 0.17 -0.55 8.46 8.22 1py1A1 SER 108 HA 0.01 0.11 0.45 -0.75 4.49 4.31 1py1A1 SER 108 HB2 0.02 -0.12 0.11 -0.04 3.95 3.92 1py1A1 SER 108 HB3 0.02 0.11 0.18 -0.04 3.93 4.21 1py1A1 GLU 109 H 0.01 0.19 0.23 -0.55 8.60 8.48 1py1A1 GLU 109 HA 0.01 0.16 0.36 -0.75 4.29 4.06 1py1A1 GLU 109 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 1py1A1 GLU 109 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 1py1A1 GLU 109 HG2 0.01 -0.05 0.17 -0.04 2.34 2.42 1py1A1 GLU 109 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 1py1A1 LYS 110 H 0.02 0.02 -0.37 -0.55 8.42 7.54 1py1A1 LYS 110 HA 0.02 0.10 0.41 -0.75 4.32 4.10 1py1A1 LYS 110 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 1py1A1 LYS 110 HB3 0.04 -0.04 0.06 -0.04 1.79 1.81 1py1A1 LYS 110 HG2 0.05 0.02 -0.10 -0.04 1.46 1.39 1py1A1 LYS 110 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 1py1A1 LYS 110 HD2 0.08 -0.02 -0.04 -0.04 1.69 1.67 1py1A1 LYS 110 HD3 0.07 0.02 -0.03 -0.04 1.68 1.70 1py1A1 LYS 110 HE2 0.03 -0.04 0.01 -0.04 2.99 2.96 1py1A1 LYS 110 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 1py1A1 VAL 111 H 0.03 0.10 -0.09 -0.55 8.24 7.73 1py1A1 VAL 111 HA 0.02 0.02 0.39 -0.75 4.13 3.81 1py1A1 VAL 111 HB 0.01 0.12 0.12 -0.04 2.12 2.33 1py1A1 VAL 111 HG13 0.00 0.04 -0.13 -0.04 0.97 0.84 1py1A1 VAL 111 HG23 0.03 -0.02 0.03 -0.04 0.95 0.94 1py1A1 LYS 112 H 0.01 0.57 -0.13 -0.55 8.42 8.31 1py1A1 LYS 112 HA 0.01 0.02 0.26 -0.75 4.32 3.85 1py1A1 LYS 112 HB2 0.01 -0.03 0.04 -0.04 1.87 1.84 1py1A1 LYS 112 HB3 0.01 0.01 -0.05 -0.04 1.79 1.72 1py1A1 LYS 112 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.31 1py1A1 LYS 112 HG3 0.01 -0.00 -0.14 -0.04 1.46 1.29 1py1A1 LYS 112 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1py1A1 LYS 112 HD3 0.02 0.13 0.08 -0.04 1.68 1.86 1py1A1 LYS 112 HE2 0.01 0.28 -0.18 -0.04 2.99 3.07 1py1A1 LYS 112 HE3 0.01 -0.20 -0.07 -0.04 2.99 2.68 1py1A1 ASN 113 H 0.01 0.63 -0.18 -0.55 8.53 8.45 1py1A1 ASN 113 HA 0.01 0.05 0.51 -0.75 4.76 4.57 1py1A1 ASN 113 HB2 0.01 0.09 0.16 -0.04 2.88 3.10 1py1A1 ASN 113 HB3 0.01 -0.08 0.06 -0.04 2.79 2.73 1py1A1 ASN 113 HD21 0.00 -0.06 0.02 -0.04 7.03 6.95 1py1A1 ASN 113 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.64 1py1A1 LYS 114 H 0.01 0.49 -0.22 -0.55 8.42 8.15 1py1A1 LYS 114 HA 0.00 -0.02 0.44 -0.75 4.32 3.99 1py1A1 LYS 114 HB2 0.03 0.04 0.13 -0.04 1.87 2.02 1py1A1 LYS 114 HB3 0.01 0.15 0.21 -0.04 1.79 2.12 1py1A1 LYS 114 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 1py1A1 LYS 114 HG3 0.01 -0.02 -0.18 -0.04 1.46 1.23 1py1A1 LYS 114 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 1py1A1 LYS 114 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 1py1A1 LYS 114 HE2 0.06 -0.02 -0.08 -0.04 2.99 2.91 1py1A1 LYS 114 HE3 0.05 0.02 -0.14 -0.04 2.99 2.88 1py1A1 ILE 115 H -0.00 0.63 -0.08 -0.55 8.25 8.25 1py1A1 ILE 115 HA -0.05 -0.03 0.43 -0.75 4.18 3.78 1py1A1 ILE 115 HB 0.00 0.17 0.13 -0.04 1.89 2.15 1py1A1 ILE 115 HG12 0.02 -0.07 0.02 -0.04 1.49 1.41 1py1A1 ILE 115 HG13 0.01 -0.01 0.01 -0.04 1.21 1.18 1py1A1 ILE 115 HG23 0.01 0.01 -0.18 -0.04 0.93 0.72 1py1A1 ILE 115 HD13 -0.00 0.02 -0.09 -0.04 0.88 0.77 1py1A1 LEU 116 H -0.00 0.53 -0.18 -0.55 8.37 8.17 1py1A1 LEU 116 HA 0.07 -0.02 0.40 -0.75 4.35 4.05 1py1A1 LEU 116 HB2 0.03 0.10 0.14 -0.04 1.64 1.86 1py1A1 LEU 116 HB3 0.09 -0.05 0.04 -0.04 1.64 1.69 1py1A1 LEU 116 HG 0.02 0.36 0.10 -0.04 1.64 2.08 1py1A1 LEU 116 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 1py1A1 LEU 116 HD23 0.05 -0.04 -0.10 -0.04 0.89 0.77 1py1A1 GLU 117 H -0.03 0.50 -0.22 -0.55 8.60 8.30 1py1A1 GLU 117 HA -0.00 0.02 0.52 -0.75 4.29 4.08 1py1A1 GLU 117 HB2 -0.04 0.14 0.20 -0.04 2.09 2.35 1py1A1 GLU 117 HB3 -0.03 -0.07 0.02 -0.04 1.99 1.86 1py1A1 GLU 117 HG2 0.00 -0.10 0.05 -0.04 2.34 2.26 1py1A1 GLU 117 HG3 -0.00 0.34 0.09 -0.04 2.34 2.73 1py1A1 LEU 118 H -0.21 0.56 -0.08 -0.55 8.37 8.09 1py1A1 LEU 118 HA -0.54 0.01 0.39 -0.75 4.35 3.44 1py1A1 LEU 118 HB2 -0.55 0.08 0.15 -0.04 1.64 1.28 1py1A1 LEU 118 HB3 -1.01 -0.05 -0.03 -0.04 1.64 0.51 1py1A1 LEU 118 HG -0.12 0.23 0.09 -0.04 1.64 1.80 1py1A1 LEU 118 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.91 1py1A1 LEU 118 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1py1A1 LEU 119 H -0.46 0.77 -0.02 -0.55 8.37 8.12 1py1A1 LEU 119 HA -0.46 -0.03 0.28 -0.75 4.35 3.39 1py1A1 LEU 119 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 1py1A1 LEU 119 HB3 0.11 -0.05 -0.05 -0.04 1.64 1.60 1py1A1 LEU 119 HG -0.05 0.07 0.02 -0.04 1.64 1.64 1py1A1 LEU 119 HD13 0.13 -0.02 -0.15 -0.04 0.93 0.85 1py1A1 LEU 119 HD23 0.29 -0.02 -0.02 -0.04 0.89 1.09 1py1A1 TYR 120 H -0.22 0.52 -0.33 -0.55 8.29 7.70 1py1A1 TYR 120 HA -0.89 -0.02 0.40 -0.75 4.56 3.30 1py1A1 TYR 120 HB2 -0.46 0.01 0.10 -0.04 3.06 2.67 1py1A1 TYR 120 HB3 -0.24 0.15 0.17 -0.04 2.98 3.02 1py1A1 TYR 120 HD2 -0.29 0.02 -0.06 -0.04 7.15 6.78 1py1A1 TYR 120 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 1py1A1 SER 121 H -0.32 0.68 -0.03 -0.55 8.46 8.25 1py1A1 SER 121 HA -0.34 -0.02 0.33 -0.75 4.49 3.71 1py1A1 SER 121 HB2 -0.08 -0.09 0.12 -0.04 3.95 3.86 1py1A1 SER 121 HB3 -0.15 0.10 0.13 -0.04 3.93 3.97 1py1A1 TRP 122 H -0.28 0.46 -0.67 -0.55 7.97 6.93 1py1A1 TRP 122 HA -0.12 0.06 0.72 -0.75 4.62 4.54 1py1A1 TRP 122 HB2 -0.07 0.15 0.03 -0.04 3.23 3.29 1py1A1 TRP 122 HB3 -0.08 -0.08 -0.01 -0.04 3.23 3.02 1py1A1 TRP 122 HD1 -0.03 0.01 -0.25 -0.04 7.22 6.91 1py1A1 TRP 122 HE1 0.07 -0.01 -0.09 -0.04 10.20 10.12 1py1A1 TRP 122 HE3 0.03 0.00 -0.08 -0.04 7.59 7.51 1py1A1 TRP 122 HZ2 0.13 -0.01 -0.17 -0.04 7.44 7.34 1py1A1 TRP 122 HZ3 0.15 -0.02 -0.09 -0.04 7.13 7.14 1py1A1 TRP 122 HH2 0.22 -0.03 -0.10 -0.04 7.19 7.23 1py1A1 THR 123 H -0.15 0.44 0.00 -0.55 8.28 8.02 1py1A1 THR 123 HA -0.00 0.02 0.25 -0.75 4.39 3.90 1py1A1 THR 123 HB -0.28 0.09 0.01 -0.04 4.32 4.09 1py1A1 THR 123 HG23 0.04 -0.03 0.01 -0.04 1.22 1.19 1py1A1 VAL 124 H -0.25 0.21 -0.58 -0.55 8.24 7.07 1py1A1 VAL 124 HA -0.11 0.13 0.65 -0.75 4.13 4.04 1py1A1 VAL 124 HB -0.21 0.06 0.02 -0.04 2.12 1.94 1py1A1 VAL 124 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 1py1A1 VAL 124 HG23 -0.51 0.04 -0.08 -0.04 0.95 0.36 1py1A1 GLY 125 H -0.04 0.37 -0.04 -0.55 8.43 8.18 1py1A1 GLY 125 HA2 -0.03 0.04 0.50 -0.51 4.01 4.02 1py1A1 GLY 125 HA3 0.00 0.04 0.35 -0.51 4.01 3.89 1py1A1 LEU 126 H -0.02 0.58 -0.26 -0.55 8.37 8.12 1py1A1 LEU 126 HA -0.09 0.12 0.82 -0.75 4.35 4.45 1py1A1 LEU 126 HB2 -0.11 0.11 0.14 -0.04 1.64 1.74 1py1A1 LEU 126 HB3 -0.18 -0.18 0.14 -0.04 1.64 1.38 1py1A1 LEU 126 HG -0.24 0.02 -0.37 -0.04 1.64 1.00 1py1A1 LEU 126 HD13 -0.71 0.00 -0.03 -0.04 0.93 0.15 1py1A1 LEU 126 HD23 -0.44 0.01 -0.01 -0.04 0.89 0.42 1py1A1 PRO 127 HA -0.01 0.14 0.35 -0.51 4.44 4.41 1py1A1 PRO 127 HB2 -0.01 -0.06 -0.01 -0.04 2.28 2.16 1py1A1 PRO 127 HB3 -0.02 0.18 0.10 -0.04 2.02 2.25 1py1A1 PRO 127 HG2 -0.02 -0.09 -0.02 -0.04 2.03 1.85 1py1A1 PRO 127 HG3 -0.02 0.06 0.00 -0.04 2.03 2.03 1py1A1 PRO 127 HD2 -0.04 0.12 -0.14 -0.04 3.68 3.58 1py1A1 PRO 127 HD3 -0.04 0.41 -0.39 -0.04 3.65 3.60 1py1A1 GLU 128 H -0.04 0.11 -0.40 -0.55 8.60 7.73 1py1A1 GLU 128 HA -0.02 0.05 0.34 -0.75 4.29 3.91 1py1A1 GLU 128 HB2 -0.04 0.00 -0.11 -0.04 2.09 1.90 1py1A1 GLU 128 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 1py1A1 GLU 128 HG2 -0.03 -0.00 0.00 -0.04 2.34 2.27 1py1A1 GLU 128 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 1py1A1 GLU 129 H -0.05 0.47 -0.38 -0.55 8.60 8.09 1py1A1 GLU 129 HA -0.07 0.02 0.55 -0.75 4.29 4.04 1py1A1 GLU 129 HB2 -0.05 0.20 0.19 -0.04 2.09 2.39 1py1A1 GLU 129 HB3 -0.08 -0.13 0.16 -0.04 1.99 1.89 1py1A1 GLU 129 HG2 -0.11 -0.03 0.00 -0.04 2.34 2.16 1py1A1 GLU 129 HG3 -0.17 0.05 0.01 -0.04 2.34 2.19 1py1A1 VAL 130 H -0.03 0.48 0.21 -0.55 8.24 8.35 1py1A1 VAL 130 HA 0.01 0.12 0.29 -0.75 4.13 3.80 1py1A1 VAL 130 HB 0.02 -0.03 0.04 -0.04 2.12 2.11 1py1A1 VAL 130 HG13 -0.00 0.08 0.10 -0.04 0.97 1.10 1py1A1 VAL 130 HG23 -0.03 0.00 0.08 -0.04 0.95 0.95 1py1A1 LYS 131 H -0.12 0.12 -0.21 -0.55 8.42 7.66 1py1A1 LYS 131 HA -0.14 0.01 0.40 -0.75 4.32 3.83 1py1A1 LYS 131 HB2 -0.31 0.21 0.12 -0.04 1.87 1.85 1py1A1 LYS 131 HB3 -1.03 -0.11 -0.04 -0.04 1.79 0.56 1py1A1 LYS 131 HG2 -0.26 -0.08 0.12 -0.04 1.46 1.19 1py1A1 LYS 131 HG3 -0.43 0.16 0.20 -0.04 1.46 1.35 1py1A1 LYS 131 HD2 -1.77 -0.09 0.06 -0.04 1.69 -0.15 1py1A1 LYS 131 HD3 -0.38 -0.01 0.03 -0.04 1.68 1.27 1py1A1 LYS 131 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 1py1A1 LYS 131 HE3 -0.09 0.02 0.03 -0.04 2.99 2.91 1py1A1 ILE 132 H -0.03 0.23 -0.12 -0.55 8.25 7.78 1py1A1 ILE 132 HA 0.16 0.00 0.37 -0.75 4.18 3.96 1py1A1 ILE 132 HB 0.08 0.19 0.07 -0.04 1.89 2.19 1py1A1 ILE 132 HG12 0.12 0.02 -0.01 -0.04 1.49 1.57 1py1A1 ILE 132 HG13 -0.03 -0.07 0.09 -0.04 1.21 1.16 1py1A1 ILE 132 HG23 0.32 -0.02 -0.14 -0.04 0.93 1.04 1py1A1 ILE 132 HD13 -0.04 0.02 -0.07 -0.04 0.88 0.75 1py1A1 ALA 133 H 0.07 0.37 -0.20 -0.55 8.40 8.09 1py1A1 ALA 133 HA 0.17 0.01 0.35 -0.75 4.34 4.12 1py1A1 ALA 133 HB3 0.08 0.05 0.06 -0.04 1.41 1.55 1py1A1 GLU 134 H 0.13 0.49 -0.17 -0.55 8.60 8.51 1py1A1 GLU 134 HA 0.13 0.02 0.44 -0.75 4.29 4.12 1py1A1 GLU 134 HB2 0.17 0.10 0.13 -0.04 2.09 2.45 1py1A1 GLU 134 HB3 0.35 0.02 0.12 -0.04 1.99 2.45 1py1A1 GLU 134 HG2 0.13 -0.03 -0.04 -0.04 2.34 2.36 1py1A1 GLU 134 HG3 0.12 -0.00 0.03 -0.04 2.34 2.44 1py1A1 ALA 135 H 0.27 0.69 -0.02 -0.55 8.40 8.79 1py1A1 ALA 135 HA 0.16 -0.02 0.39 -0.75 4.34 4.12 1py1A1 ALA 135 HB3 0.29 0.02 0.07 -0.04 1.41 1.74 1py1A1 TYR 136 H 0.29 0.67 -0.08 -0.55 8.29 8.62 1py1A1 TYR 136 HA 0.07 -0.01 0.31 -0.75 4.56 4.18 1py1A1 TYR 136 HB2 0.11 0.03 -0.00 -0.04 3.06 3.16 1py1A1 TYR 136 HB3 0.10 0.08 0.06 -0.04 2.98 3.18 1py1A1 TYR 136 HD2 0.09 -0.00 -0.12 -0.04 7.15 7.07 1py1A1 TYR 136 HE2 0.10 0.03 -0.06 -0.04 6.85 6.87 1py1A1 GLN 137 H 0.17 0.62 -0.19 -0.55 8.47 8.53 1py1A1 GLN 137 HA -0.04 0.01 0.41 -0.75 4.36 3.98 1py1A1 GLN 137 HB2 0.11 0.09 0.14 -0.04 2.15 2.45 1py1A1 GLN 137 HB3 0.08 0.11 0.16 -0.04 2.02 2.32 1py1A1 GLN 137 HG2 0.05 -0.03 -0.01 -0.04 2.40 2.37 1py1A1 GLN 137 HG3 0.02 -0.04 -0.15 -0.04 2.39 2.18 1py1A1 GLN 137 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1py1A1 GLN 137 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1py1A1 MET 138 H 0.04 0.51 -0.27 -0.55 8.47 8.20 1py1A1 MET 138 HA -0.01 0.00 0.45 -0.75 4.52 4.21 1py1A1 MET 138 HB2 0.02 0.03 0.12 -0.04 2.15 2.28 1py1A1 MET 138 HB3 0.02 0.16 0.18 -0.04 2.03 2.35 1py1A1 MET 138 HG2 -0.00 -0.04 -0.22 -0.04 2.63 2.34 1py1A1 MET 138 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.50 1py1A1 MET 138 HE3 0.02 0.01 -0.05 -0.04 2.10 2.03 1py1A1 LEU 139 H -0.03 0.51 -0.07 -0.55 8.37 8.23 1py1A1 LEU 139 HA -0.03 -0.04 0.32 -0.75 4.35 3.84 1py1A1 LEU 139 HB2 -0.17 0.19 0.05 -0.04 1.64 1.67 1py1A1 LEU 139 HB3 -0.07 -0.05 -0.08 -0.04 1.64 1.40 1py1A1 LEU 139 HG 0.03 0.17 0.02 -0.04 1.64 1.82 1py1A1 LEU 139 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 1py1A1 LEU 139 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1py1A1 LYS 140 H -0.20 0.38 -0.54 -0.55 8.42 7.50 1py1A1 LYS 140 HA -0.16 0.13 0.52 -0.75 4.32 4.06 1py1A1 LYS 140 HB2 -0.41 0.04 0.06 -0.04 1.87 1.51 1py1A1 LYS 140 HB3 -0.14 0.10 0.14 -0.04 1.79 1.84 1py1A1 LYS 140 HG2 -0.08 -0.06 -0.08 -0.04 1.46 1.21 1py1A1 LYS 140 HG3 -0.12 0.27 0.06 -0.04 1.46 1.62 1py1A1 LYS 140 HD2 -0.05 -0.04 -0.11 -0.04 1.69 1.45 1py1A1 LYS 140 HD3 -0.22 -0.03 -0.13 -0.04 1.68 1.26 1py1A1 LYS 140 HE2 -0.07 0.02 -0.06 -0.04 2.99 2.84 1py1A1 LYS 140 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1py1A1 LYS 141 H -0.06 0.50 0.04 -0.55 8.42 8.35 1py1A1 LYS 141 HA -0.03 0.09 0.55 -0.75 4.32 4.17 1py1A1 LYS 141 HB2 -0.02 -0.07 0.10 -0.04 1.87 1.84 1py1A1 LYS 141 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 1py1A1 LYS 141 HG2 -0.02 0.17 0.23 -0.04 1.46 1.80 1py1A1 LYS 141 HG3 -0.02 0.11 0.08 -0.04 1.46 1.59 1py1A1 LYS 141 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.61 1py1A1 LYS 141 HD3 -0.00 -0.06 -0.00 -0.04 1.68 1.58 1py1A1 LYS 141 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.86 1py1A1 LYS 141 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.87 1py1A1 GLN 142 H -0.04 0.47 -0.22 -0.55 8.47 8.13 1py1A1 GLN 142 HA -0.02 0.11 0.63 -0.75 4.36 4.34 1py1A1 GLN 142 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.10 1py1A1 GLN 142 HB3 -0.01 -0.06 0.13 -0.04 2.02 2.04 1py1A1 GLN 142 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 1py1A1 GLN 142 HG3 -0.01 0.31 -0.00 -0.04 2.39 2.64 1py1A1 GLN 142 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.88 1py1A1 GLN 142 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1py1A1 GLY 143 H -0.04 0.32 -0.59 -0.55 8.43 7.57 1py1A1 GLY 143 HA2 -0.03 0.07 0.22 -0.51 4.01 3.75 1py1A1 GLY 143 HA3 -0.02 0.13 0.67 -0.51 4.01 4.27 1py1A1 ILE 144 H -0.03 0.09 -0.33 -0.55 8.25 7.43 1py1A1 ILE 144 HA -0.02 0.02 0.33 -0.75 4.18 3.76 1py1A1 ILE 144 HB -0.03 0.01 0.06 -0.04 1.89 1.89 1py1A1 ILE 144 HG12 0.00 0.03 0.07 -0.04 1.49 1.54 1py1A1 ILE 144 HG13 -0.01 -0.00 -0.03 -0.04 1.21 1.12 1py1A1 ILE 144 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 1py1A1 ILE 144 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.82 1py1A1 VAL 145 H -0.08 0.33 -0.50 -0.55 8.24 7.44 1py1A1 VAL 145 HA -0.05 0.14 0.91 -0.75 4.13 4.37 1py1A1 VAL 145 HB -0.25 -0.03 -0.16 -0.04 2.12 1.63 1py1A1 VAL 145 HG13 -0.11 -0.01 -0.24 -0.04 0.97 0.57 1py1A1 VAL 145 HG23 -0.11 -0.01 -0.27 -0.04 0.95 0.52 1py1A1 LYS 146 H -0.04 0.15 0.05 -0.55 8.42 8.02 1py1A1 LYS 146 HA -0.04 0.14 0.50 -0.75 4.32 4.17 1py1A1 LYS 146 HB2 -0.03 -0.04 0.10 -0.04 1.87 1.87 1py1A1 LYS 146 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 1py1A1 LYS 146 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1py1A1 LYS 146 HG3 -0.02 0.01 0.04 -0.04 1.46 1.44 1py1A1 LYS 146 HD2 -0.03 0.21 -0.12 -0.04 1.69 1.71 1py1A1 LYS 146 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 1py1A1 LYS 146 HE2 -0.02 0.10 -0.01 -0.04 2.99 3.01 1py1A1 LYS 146 HE3 -0.02 -0.10 0.00 -0.04 2.99 2.83 1py1A1 SER 147 H -0.05 0.18 -0.07 -0.55 8.46 7.98 1py1A1 SER 147 HA -0.05 0.12 0.42 -0.75 4.49 4.22 1py1A1 SER 147 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.90 1py1A1 SER 147 HB3 -0.04 0.09 -0.31 -0.04 3.93 3.63 1py1A1 ASP 148 H -0.13 0.11 0.07 -0.55 8.40 7.90 1py1A1 ASP 148 HA -0.39 0.12 0.42 -0.75 4.63 4.03 1py1A1 ASP 148 HB2 -0.32 -0.04 0.12 -0.04 2.71 2.43 1py1A1 ASP 148 HB3 -1.55 0.09 -0.02 -0.04 2.70 1.18 1py1A1 PRO 149 HA -0.06 0.11 0.23 -0.51 4.44 4.21 1py1A1 PRO 149 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.29 1py1A1 PRO 149 HB3 -0.02 0.04 0.04 -0.04 2.02 2.03 1py1A1 PRO 149 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1py1A1 PRO 149 HG3 0.01 0.06 -0.13 -0.04 2.03 1.92 1py1A1 PRO 149 HD2 -0.29 0.03 0.18 -0.04 3.68 3.56 1py1A1 PRO 149 HD3 -0.06 0.28 0.21 -0.04 3.65 4.05