============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 6 1.040 44.199 22.487 41.497 -99.200 -91.000 TRP6 6 1.020 44.993 21.095 39.759 -99.200 -91.000 PHE 13 1.000 35.195 33.000 43.513 -99.200 -91.000 HIS 16 0.900 36.490 39.769 42.189 -99.200 -91.000 TYR 17 0.840 32.466 35.586 48.473 -99.200 -91.000 TYR 18 0.840 36.305 35.592 51.895 -99.200 -91.000 PHE 21 1.000 30.194 38.907 52.365 -99.200 -91.000 TYR 32 0.840 26.968 34.316 44.637 -99.200 -91.000 TRP 40 1.040 24.643 33.882 56.110 -99.200 -91.000 TRP6 40 1.020 26.685 34.809 55.316 -99.200 -91.000 PHE 45 1.000 18.889 32.511 51.921 -99.200 -91.000 PHE 60 1.000 27.212 40.932 59.901 -99.200 -91.000 HIS 65 0.900 34.501 38.288 55.069 -99.200 -91.000 HIS 72 0.900 42.100 27.367 46.643 -99.200 -91.000 PHE 98 1.000 35.274 33.081 57.325 -99.200 -91.000 HIS 99 0.900 32.363 25.430 57.833 -99.200 -91.000 PHE 102 1.000 33.807 30.987 48.375 -99.200 -91.000 TRP 111 1.040 37.776 29.627 35.928 -99.200 -91.000 TRP6 111 1.020 37.327 27.325 36.151 -99.200 -91.000 PHE 118 1.000 29.570 32.825 56.850 -99.200 -91.000 HIS 123 0.900 33.419 31.052 73.655 -99.200 -91.000 PHE 125 1.000 30.006 32.233 75.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ounA1 GLY 2 HA2 -0.03 -0.01 0.13 -0.51 4.01 3.59 1ounA1 GLY 2 HA3 -0.04 -0.03 0.13 -0.51 4.01 3.56 1ounA1 ASP 3 H -0.05 0.35 -0.00 -0.55 8.40 8.15 1ounA1 ASP 3 HA -0.04 -0.00 0.35 -0.75 4.63 4.18 1ounA1 ASP 3 HB2 -0.04 0.37 0.63 -0.04 2.71 3.63 1ounA1 ASP 3 HB3 -0.05 -0.07 0.18 -0.04 2.70 2.72 1ounA1 LYS 4 H -0.09 0.18 0.04 -0.55 8.42 7.99 1ounA1 LYS 4 HA -0.15 0.21 0.84 -0.75 4.32 4.46 1ounA1 LYS 4 HB2 -0.10 -0.01 0.11 -0.04 1.87 1.83 1ounA1 LYS 4 HB3 -0.16 0.01 -0.05 -0.04 1.79 1.54 1ounA1 LYS 4 HG2 -0.10 -0.01 0.02 -0.04 1.46 1.33 1ounA1 LYS 4 HG3 -0.07 0.01 -0.08 -0.04 1.46 1.28 1ounA1 LYS 4 HD2 -0.06 -0.00 -0.02 -0.04 1.69 1.57 1ounA1 LYS 4 HD3 -0.07 -0.01 -0.05 -0.04 1.68 1.51 1ounA1 LYS 4 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1ounA1 LYS 4 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.88 1ounA1 PRO 5 HA -0.56 0.12 0.42 -0.51 4.44 3.91 1ounA1 PRO 5 HB2 -2.60 -0.18 0.02 -0.04 2.28 -0.53 1ounA1 PRO 5 HB3 -1.57 0.09 0.14 -0.04 2.02 0.64 1ounA1 PRO 5 HG2 -0.33 0.03 0.11 -0.04 2.03 1.81 1ounA1 PRO 5 HG3 -0.25 0.13 0.12 -0.04 2.03 1.99 1ounA1 PRO 5 HD2 -0.28 0.03 0.23 -0.04 3.68 3.62 1ounA1 PRO 5 HD3 -0.19 0.35 0.35 -0.04 3.65 4.12 1ounA1 ILE 6 H -0.55 0.20 0.18 -0.55 8.25 7.54 1ounA1 ILE 6 HA -0.24 0.12 0.43 -0.75 4.18 3.74 1ounA1 ILE 6 HB -0.11 0.09 0.15 -0.04 1.89 1.98 1ounA1 ILE 6 HG12 -0.10 -0.10 0.05 -0.04 1.49 1.30 1ounA1 ILE 6 HG13 -0.01 0.07 0.03 -0.04 1.21 1.25 1ounA1 ILE 6 HG23 0.05 0.01 0.05 -0.04 0.93 1.01 1ounA1 ILE 6 HD13 0.13 0.01 -0.08 -0.04 0.88 0.91 1ounA1 TRP 7 H -0.44 0.14 -0.16 -0.55 7.97 6.96 1ounA1 TRP 7 HA -0.29 0.07 0.31 -0.75 4.62 3.95 1ounA1 TRP 7 HB2 -0.11 0.03 -0.15 -0.04 3.23 2.96 1ounA1 TRP 7 HB3 -0.12 0.06 -0.02 -0.04 3.23 3.11 1ounA1 TRP 7 HD1 0.02 0.02 -0.45 -0.04 7.22 6.76 1ounA1 TRP 7 HE1 0.01 0.10 0.01 -0.04 10.20 10.28 1ounA1 TRP 7 HE3 -0.02 0.00 0.03 -0.04 7.59 7.56 1ounA1 TRP 7 HZ2 -0.00 0.06 0.06 -0.04 7.44 7.52 1ounA1 TRP 7 HZ3 0.00 0.04 0.04 -0.04 7.13 7.18 1ounA1 TRP 7 HH2 0.00 0.05 0.04 -0.04 7.19 7.25 1ounA1 GLU 8 H -0.75 0.17 -0.45 -0.55 8.60 7.03 1ounA1 GLU 8 HA -0.16 0.03 0.41 -0.75 4.29 3.82 1ounA1 GLU 8 HB2 -0.39 0.20 0.09 -0.04 2.09 1.95 1ounA1 GLU 8 HB3 -0.16 0.02 -0.07 -0.04 1.99 1.74 1ounA1 GLU 8 HG2 0.04 -0.03 0.01 -0.04 2.34 2.31 1ounA1 GLU 8 HG3 -0.07 0.04 0.06 -0.04 2.34 2.34 1ounA1 GLN 9 H -0.28 0.45 -0.16 -0.55 8.47 7.92 1ounA1 GLN 9 HA -0.14 0.02 0.33 -0.75 4.36 3.82 1ounA1 GLN 9 HB2 -0.16 0.05 0.11 -0.04 2.15 2.11 1ounA1 GLN 9 HB3 -0.11 -0.02 -0.00 -0.04 2.02 1.84 1ounA1 GLN 9 HG2 -0.15 -0.08 -0.06 -0.04 2.40 2.07 1ounA1 GLN 9 HG3 -0.24 0.30 -0.16 -0.04 2.39 2.26 1ounA1 GLN 9 HE21 -0.10 -0.06 -0.04 -0.04 6.97 6.72 1ounA1 GLN 9 HE22 -0.18 0.62 -0.12 -0.04 7.69 7.96 1ounA1 ILE 10 H -0.24 0.79 0.00 -0.55 8.25 8.25 1ounA1 ILE 10 HA -0.18 0.06 0.45 -0.75 4.18 3.75 1ounA1 ILE 10 HB -0.55 -0.02 0.03 -0.04 1.89 1.31 1ounA1 ILE 10 HG12 -0.27 0.07 -0.03 -0.04 1.49 1.23 1ounA1 ILE 10 HG13 -0.54 -0.02 -0.05 -0.04 1.21 0.56 1ounA1 ILE 10 HG23 -0.96 -0.01 -0.17 -0.04 0.93 -0.24 1ounA1 ILE 10 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.61 1ounA1 GLY 11 H -0.31 0.61 -0.19 -0.55 8.43 8.00 1ounA1 GLY 11 HA2 -0.14 -0.03 0.28 -0.51 4.01 3.61 1ounA1 GLY 11 HA3 -0.48 0.09 0.27 -0.51 4.01 3.37 1ounA1 SER 12 H -0.43 0.67 -0.12 -0.55 8.46 8.03 1ounA1 SER 12 HA 0.05 -0.04 0.31 -0.75 4.49 4.06 1ounA1 SER 12 HB2 -0.12 0.22 0.13 -0.04 3.95 4.15 1ounA1 SER 12 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.76 1ounA1 SER 13 H -0.07 0.58 -0.21 -0.55 8.46 8.21 1ounA1 SER 13 HA 0.01 0.03 0.49 -0.75 4.49 4.26 1ounA1 SER 13 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.90 1ounA1 SER 13 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.95 1ounA1 PHE 14 H 0.08 0.62 -0.23 -0.55 8.34 8.25 1ounA1 PHE 14 HA -0.01 0.02 0.39 -0.75 4.62 4.27 1ounA1 PHE 14 HB2 -0.12 0.03 0.04 -0.04 3.15 3.06 1ounA1 PHE 14 HB3 -0.15 0.13 0.14 -0.04 3.06 3.14 1ounA1 PHE 14 HD2 -0.26 0.03 -0.16 -0.04 7.28 6.85 1ounA1 PHE 14 HE2 -0.85 0.03 -0.08 -0.04 7.38 6.43 1ounA1 PHE 14 HZ -0.27 0.01 -0.07 -0.04 7.32 6.96 1ounA1 ILE 15 H 0.13 0.69 -0.07 -0.55 8.25 8.45 1ounA1 ILE 15 HA -0.23 -0.03 0.29 -0.75 4.18 3.46 1ounA1 ILE 15 HB 0.18 0.15 0.11 -0.04 1.89 2.29 1ounA1 ILE 15 HG12 0.40 0.04 -0.13 -0.04 1.49 1.76 1ounA1 ILE 15 HG13 0.37 -0.05 -0.10 -0.04 1.21 1.40 1ounA1 ILE 15 HG23 0.36 -0.02 -0.23 -0.04 0.93 1.01 1ounA1 ILE 15 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.79 1ounA1 GLN 16 H 0.05 0.52 -0.29 -0.55 8.47 8.20 1ounA1 GLN 16 HA 0.13 -0.01 0.35 -0.75 4.36 4.08 1ounA1 GLN 16 HB2 0.07 0.04 0.11 -0.04 2.15 2.33 1ounA1 GLN 16 HB3 0.05 0.12 0.13 -0.04 2.02 2.28 1ounA1 GLN 16 HG2 0.06 -0.02 -0.11 -0.04 2.40 2.28 1ounA1 GLN 16 HG3 0.07 -0.04 0.03 -0.04 2.39 2.41 1ounA1 GLN 16 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1ounA1 GLN 16 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 1ounA1 HIS 17 H 0.01 0.59 -0.15 -0.55 8.41 8.31 1ounA1 HIS 17 HA -0.08 -0.01 0.45 -0.75 4.63 4.23 1ounA1 HIS 17 HB2 -0.09 0.02 0.12 -0.04 3.26 3.27 1ounA1 HIS 17 HB3 -0.26 0.10 0.19 -0.04 3.20 3.18 1ounA1 HIS 17 HD2 -0.06 -0.01 0.02 -0.04 6.97 6.87 1ounA1 HIS 17 HE1 -0.07 0.01 -0.07 -0.04 7.75 7.57 1ounA1 TYR 18 H -0.41 0.75 -0.11 -0.55 8.29 7.97 1ounA1 TYR 18 HA -0.53 0.01 0.44 -0.75 4.56 3.72 1ounA1 TYR 18 HB2 -1.16 0.01 0.04 -0.04 3.06 1.92 1ounA1 TYR 18 HB3 -0.83 0.08 0.11 -0.04 2.98 2.29 1ounA1 TYR 18 HD2 -0.82 0.03 -0.15 -0.04 7.15 6.16 1ounA1 TYR 18 HE2 0.12 -0.00 -0.12 -0.04 6.85 6.81 1ounA1 TYR 19 H -0.12 0.60 -0.10 -0.55 8.29 8.11 1ounA1 TYR 19 HA -0.18 0.01 0.46 -0.75 4.56 4.10 1ounA1 TYR 19 HB2 -0.00 0.11 0.02 -0.04 3.06 3.15 1ounA1 TYR 19 HB3 -0.12 -0.05 -0.01 -0.04 2.98 2.76 1ounA1 TYR 19 HD2 -0.52 0.05 -0.09 -0.04 7.15 6.55 1ounA1 TYR 19 HE2 0.09 -0.02 -0.13 -0.04 6.85 6.74 1ounA1 GLN 20 H -0.05 0.46 -0.31 -0.55 8.47 8.02 1ounA1 GLN 20 HA 0.02 0.05 0.53 -0.75 4.36 4.21 1ounA1 GLN 20 HB2 -0.07 0.13 0.17 -0.04 2.15 2.34 1ounA1 GLN 20 HB3 -0.03 -0.04 0.00 -0.04 2.02 1.91 1ounA1 GLN 20 HG2 0.03 -0.03 -0.00 -0.04 2.40 2.36 1ounA1 GLN 20 HG3 0.03 -0.04 0.03 -0.04 2.39 2.37 1ounA1 GLN 20 HE21 0.09 -0.06 -0.00 -0.04 6.97 6.95 1ounA1 GLN 20 HE22 0.06 -0.04 -0.01 -0.04 7.69 7.66 1ounA1 LEU 21 H -0.29 0.57 -0.11 -0.55 8.37 8.00 1ounA1 LEU 21 HA -0.16 0.02 0.37 -0.75 4.35 3.82 1ounA1 LEU 21 HB2 -0.46 0.20 0.18 -0.04 1.64 1.52 1ounA1 LEU 21 HB3 -0.32 -0.05 -0.18 -0.04 1.64 1.06 1ounA1 LEU 21 HG -0.19 -0.05 -0.08 -0.04 1.64 1.28 1ounA1 LEU 21 HD13 -0.31 0.02 -0.03 -0.04 0.93 0.57 1ounA1 LEU 21 HD23 -0.37 -0.00 -0.11 -0.04 0.89 0.37 1ounA1 PHE 22 H -0.19 0.68 -0.14 -0.55 8.34 8.13 1ounA1 PHE 22 HA -0.20 -0.05 0.29 -0.75 4.62 3.91 1ounA1 PHE 22 HB2 -0.63 0.15 0.06 -0.04 3.15 2.69 1ounA1 PHE 22 HB3 -0.14 0.03 0.02 -0.04 3.06 2.94 1ounA1 PHE 22 HD2 -0.24 0.03 -0.19 -0.04 7.28 6.83 1ounA1 PHE 22 HE2 0.18 -0.02 -0.09 -0.04 7.38 7.41 1ounA1 PHE 22 HZ -0.12 -0.00 -0.06 -0.04 7.32 7.10 1ounA1 ASP 23 H 0.14 0.66 -0.25 -0.55 8.40 8.41 1ounA1 ASP 23 HA 0.23 0.05 0.52 -0.75 4.63 4.67 1ounA1 ASP 23 HB2 0.11 0.03 0.15 -0.04 2.71 2.95 1ounA1 ASP 23 HB3 0.12 0.03 0.23 -0.04 2.70 3.04 1ounA1 ASN 24 H -0.00 0.29 -0.37 -0.55 8.53 7.91 1ounA1 ASN 24 HA 0.01 0.20 1.13 -0.75 4.76 5.34 1ounA1 ASN 24 HB2 -0.02 0.00 0.08 -0.04 2.88 2.90 1ounA1 ASN 24 HB3 -0.00 -0.08 0.11 -0.04 2.79 2.78 1ounA1 ASN 24 HD21 0.04 -0.10 -0.05 -0.04 7.03 6.87 1ounA1 ASN 24 HD22 0.02 0.50 0.06 -0.04 7.74 8.27 1ounA1 ASP 25 H -0.08 0.70 0.06 -0.55 8.40 8.54 1ounA1 ASP 25 HA -0.07 0.08 0.53 -0.75 4.63 4.42 1ounA1 ASP 25 HB2 -0.04 0.26 0.13 -0.04 2.71 3.02 1ounA1 ASP 25 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.59 1ounA1 ARG 26 H -0.15 0.31 0.07 -0.55 8.46 8.14 1ounA1 ARG 26 HA -0.33 0.06 0.33 -0.75 4.34 3.64 1ounA1 ARG 26 HB2 -0.50 -0.02 0.03 -0.04 1.90 1.36 1ounA1 ARG 26 HB3 -0.80 0.03 0.12 -0.04 1.80 1.11 1ounA1 ARG 26 HG2 -0.18 0.04 0.09 -0.04 1.67 1.58 1ounA1 ARG 26 HG3 -0.21 0.01 0.02 -0.04 1.67 1.45 1ounA1 ARG 26 HD2 -0.56 -0.09 0.02 -0.04 3.22 2.55 1ounA1 ARG 26 HD3 -0.09 -0.01 -0.00 -0.04 3.22 3.08 1ounA1 THR 27 H -0.12 0.10 -0.55 -0.55 8.28 7.16 1ounA1 THR 27 HA -0.11 0.14 0.47 -0.75 4.39 4.13 1ounA1 THR 27 HB -0.06 0.00 0.08 -0.04 4.32 4.30 1ounA1 THR 27 HG23 -0.08 0.01 0.01 -0.04 1.22 1.12 1ounA1 GLN 28 H -0.11 0.64 -0.20 -0.55 8.47 8.25 1ounA1 GLN 28 HA -0.04 0.12 0.68 -0.75 4.36 4.35 1ounA1 GLN 28 HB2 -0.09 0.16 0.08 -0.04 2.15 2.25 1ounA1 GLN 28 HB3 -0.05 -0.05 0.12 -0.04 2.02 2.01 1ounA1 GLN 28 HG2 -0.04 -0.02 -0.04 -0.04 2.40 2.26 1ounA1 GLN 28 HG3 -0.06 -0.03 0.02 -0.04 2.39 2.27 1ounA1 GLN 28 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.91 1ounA1 GLN 28 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.62 1ounA1 LEU 29 H -0.13 0.40 -0.53 -0.55 8.37 7.56 1ounA1 LEU 29 HA -0.12 0.04 0.34 -0.75 4.35 3.85 1ounA1 LEU 29 HB2 -0.20 0.39 0.11 -0.04 1.64 1.91 1ounA1 LEU 29 HB3 0.07 -0.03 -0.09 -0.04 1.64 1.55 1ounA1 LEU 29 HG -0.11 -0.05 -0.02 -0.04 1.64 1.42 1ounA1 LEU 29 HD13 -0.37 0.00 -0.06 -0.04 0.93 0.46 1ounA1 LEU 29 HD23 -0.64 -0.00 -0.04 -0.04 0.89 0.18 1ounA1 GLY 30 H 0.01 0.25 -0.48 -0.55 8.43 7.67 1ounA1 GLY 30 HA2 0.23 0.01 0.29 -0.51 4.01 4.03 1ounA1 GLY 30 HA3 0.07 0.05 0.22 -0.51 4.01 3.85 1ounA1 ALA 31 H 0.02 0.38 -0.40 -0.55 8.40 7.85 1ounA1 ALA 31 HA 0.05 0.05 0.42 -0.75 4.34 4.11 1ounA1 ALA 31 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1ounA1 ILE 32 H -0.03 0.42 -0.23 -0.55 8.25 7.86 1ounA1 ILE 32 HA 0.08 0.18 0.77 -0.75 4.18 4.45 1ounA1 ILE 32 HB 0.19 -0.09 0.15 -0.04 1.89 2.10 1ounA1 ILE 32 HG12 -0.17 -0.02 0.05 -0.04 1.49 1.31 1ounA1 ILE 32 HG13 -0.59 0.18 -0.03 -0.04 1.21 0.73 1ounA1 ILE 32 HG23 0.03 -0.00 -0.05 -0.04 0.93 0.87 1ounA1 ILE 32 HD13 -0.26 -0.04 -0.10 -0.04 0.88 0.43 1ounA1 TYR 33 H 0.11 0.35 -0.27 -0.55 8.29 7.93 1ounA1 TYR 33 HA 0.13 0.24 1.01 -0.75 4.56 5.19 1ounA1 TYR 33 HB2 0.07 0.05 0.01 -0.04 3.06 3.15 1ounA1 TYR 33 HB3 0.09 -0.05 0.09 -0.04 2.98 3.07 1ounA1 TYR 33 HD2 0.11 0.08 -0.11 -0.04 7.15 7.20 1ounA1 TYR 33 HE2 0.19 -0.03 -0.19 -0.04 6.85 6.79 1ounA1 ILE 34 H 0.24 0.18 0.22 -0.55 8.25 8.34 1ounA1 ILE 34 HA 0.10 0.31 0.89 -0.75 4.18 4.72 1ounA1 ILE 34 HB 0.06 -0.17 0.20 -0.04 1.89 1.94 1ounA1 ILE 34 HG12 0.12 0.14 -0.06 -0.04 1.49 1.65 1ounA1 ILE 34 HG13 0.09 -0.25 -0.21 -0.04 1.21 0.79 1ounA1 ILE 34 HG23 0.07 0.05 -0.16 -0.04 0.93 0.84 1ounA1 ILE 34 HD13 0.05 0.03 -0.08 -0.04 0.88 0.84 1ounA1 ASP 35 H 0.05 0.23 0.20 -0.55 8.40 8.34 1ounA1 ASP 35 HA 0.05 -0.10 0.63 -0.75 4.63 4.45 1ounA1 ASP 35 HB2 0.03 0.03 0.16 -0.04 2.71 2.89 1ounA1 ASP 35 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 1ounA1 ALA 36 H 0.05 0.07 -0.09 -0.55 8.40 7.88 1ounA1 ALA 36 HA 0.04 0.16 0.63 -0.75 4.34 4.41 1ounA1 ALA 36 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1ounA1 SER 37 H 0.08 0.17 -0.56 -0.55 8.46 7.61 1ounA1 SER 37 HA 0.11 0.27 0.73 -0.75 4.49 4.85 1ounA1 SER 37 HB2 0.10 -0.02 0.04 -0.04 3.95 4.04 1ounA1 SER 37 HB3 0.22 0.07 -0.03 -0.04 3.93 4.14 1ounA1 CYS 38 H 0.12 0.62 0.33 -0.55 8.50 9.02 1ounA1 CYS 38 HA 0.08 0.24 1.02 -0.75 4.58 5.17 1ounA1 CYS 38 HB2 0.08 0.04 0.22 -0.04 2.97 3.27 1ounA1 CYS 38 HB3 0.09 -0.03 -0.01 -0.04 2.97 2.97 1ounA1 LEU 39 H 0.16 0.66 0.33 -0.55 8.37 8.98 1ounA1 LEU 39 HA 0.20 0.39 1.08 -0.75 4.35 5.26 1ounA1 LEU 39 HB2 0.05 -0.01 -0.10 -0.04 1.64 1.54 1ounA1 LEU 39 HB3 0.12 -0.03 0.05 -0.04 1.64 1.74 1ounA1 LEU 39 HG 0.40 -0.00 -0.64 -0.04 1.64 1.36 1ounA1 LEU 39 HD13 0.45 0.02 -0.16 -0.04 0.93 1.20 1ounA1 LEU 39 HD23 -0.08 -0.00 -0.13 -0.04 0.89 0.64 1ounA1 THR 40 H 0.24 0.65 0.39 -0.55 8.28 9.01 1ounA1 THR 40 HA 0.29 0.40 0.93 -0.75 4.39 5.25 1ounA1 THR 40 HB 0.13 -0.09 0.17 -0.04 4.32 4.49 1ounA1 THR 40 HG23 0.12 -0.03 -0.34 -0.04 1.22 0.93 1ounA1 TRP 41 H 0.57 0.81 0.16 -0.55 7.97 8.96 1ounA1 TRP 41 HA 0.35 0.15 1.03 -0.75 4.62 5.39 1ounA1 TRP 41 HB2 0.16 -0.01 -0.11 -0.04 3.23 3.23 1ounA1 TRP 41 HB3 0.29 0.05 0.12 -0.04 3.23 3.64 1ounA1 TRP 41 HD1 0.20 0.01 -0.22 -0.04 7.22 7.16 1ounA1 TRP 41 HE1 0.18 0.00 -0.09 -0.04 10.20 10.25 1ounA1 TRP 41 HE3 0.08 -0.01 -0.09 -0.04 7.59 7.53 1ounA1 TRP 41 HZ2 0.04 0.00 -0.09 -0.04 7.44 7.35 1ounA1 TRP 41 HZ3 -0.25 -0.01 -0.10 -0.04 7.13 6.73 1ounA1 TRP 41 HH2 -0.60 0.01 -0.10 -0.04 7.19 6.46 1ounA1 GLU 42 H -0.11 0.67 0.27 -0.55 8.60 8.88 1ounA1 GLU 42 HA -0.07 -0.01 0.46 -0.75 4.29 3.91 1ounA1 GLU 42 HB2 0.28 0.10 -0.16 -0.04 2.09 2.26 1ounA1 GLU 42 HB3 0.12 0.03 0.29 -0.04 1.99 2.39 1ounA1 GLU 42 HG2 -0.12 -0.02 -0.00 -0.04 2.34 2.15 1ounA1 GLU 42 HG3 0.14 0.05 0.02 -0.04 2.34 2.51 1ounA1 GLY 43 H 0.08 0.12 -0.20 -0.55 8.43 7.88 1ounA1 GLY 43 HA2 0.06 -0.03 0.27 -0.51 4.01 3.79 1ounA1 GLY 43 HA3 0.06 0.13 0.42 -0.51 4.01 4.12 1ounA1 GLN 44 H 0.24 0.47 -0.71 -0.55 8.47 7.93 1ounA1 GLN 44 HA 0.01 0.15 0.93 -0.75 4.36 4.70 1ounA1 GLN 44 HB2 0.18 0.06 0.04 -0.04 2.15 2.40 1ounA1 GLN 44 HB3 0.39 0.00 0.08 -0.04 2.02 2.45 1ounA1 GLN 44 HG2 -0.50 0.06 -0.11 -0.04 2.40 1.81 1ounA1 GLN 44 HG3 -0.09 -0.03 0.07 -0.04 2.39 2.30 1ounA1 GLN 44 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.96 1ounA1 GLN 44 HE22 -0.15 0.01 -0.00 -0.04 7.69 7.50 1ounA1 GLN 45 H -0.13 0.16 0.19 -0.55 8.47 8.14 1ounA1 GLN 45 HA 0.08 0.34 1.16 -0.75 4.36 5.19 1ounA1 GLN 45 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.09 1ounA1 GLN 45 HB3 -0.06 -0.02 0.06 -0.04 2.02 1.95 1ounA1 GLN 45 HG2 0.02 -0.01 -0.27 -0.04 2.40 2.10 1ounA1 GLN 45 HG3 0.08 0.03 -0.09 -0.04 2.39 2.36 1ounA1 GLN 45 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1ounA1 GLN 45 HE22 0.04 -0.01 -0.10 -0.04 7.69 7.58 1ounA1 PHE 46 H 0.23 0.72 0.40 -0.55 8.34 9.13 1ounA1 PHE 46 HA 0.02 0.13 0.90 -0.75 4.62 4.92 1ounA1 PHE 46 HB2 0.01 -0.05 0.06 -0.04 3.15 3.13 1ounA1 PHE 46 HB3 -0.02 -0.03 -0.20 -0.04 3.06 2.77 1ounA1 PHE 46 HD2 0.06 0.06 -0.08 -0.04 7.28 7.27 1ounA1 PHE 46 HE2 0.09 0.02 -0.07 -0.04 7.38 7.37 1ounA1 PHE 46 HZ 0.05 0.01 -0.08 -0.04 7.32 7.25 1ounA1 GLN 47 H 0.07 0.18 0.16 -0.55 8.47 8.34 1ounA1 GLN 47 HA 0.07 0.24 1.16 -0.75 4.36 5.07 1ounA1 GLN 47 HB2 0.03 -0.03 0.13 -0.04 2.15 2.24 1ounA1 GLN 47 HB3 0.04 0.05 0.06 -0.04 2.02 2.12 1ounA1 GLN 47 HG2 0.04 0.05 -0.07 -0.04 2.40 2.37 1ounA1 GLN 47 HG3 0.02 -0.05 -0.16 -0.04 2.39 2.16 1ounA1 GLN 47 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 1ounA1 GLN 47 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1ounA1 GLY 48 H 0.04 0.83 0.24 -0.55 8.43 9.00 1ounA1 GLY 48 HA2 0.03 0.46 0.64 -0.51 4.01 4.63 1ounA1 GLY 48 HA3 0.03 0.03 0.68 -0.51 4.01 4.25 1ounA1 LYS 49 H 0.03 0.25 0.27 -0.55 8.42 8.41 1ounA1 LYS 49 HA -0.04 0.05 0.27 -0.75 4.32 3.84 1ounA1 LYS 49 HB2 0.08 0.17 -0.31 -0.04 1.87 1.77 1ounA1 LYS 49 HB3 0.04 -0.09 -0.01 -0.04 1.79 1.69 1ounA1 LYS 49 HG2 0.05 -0.03 -0.21 -0.04 1.46 1.23 1ounA1 LYS 49 HG3 0.11 -0.02 -0.05 -0.04 1.46 1.45 1ounA1 LYS 49 HD2 0.15 0.31 -0.23 -0.04 1.69 1.87 1ounA1 LYS 49 HD3 0.08 -0.18 -0.18 -0.04 1.68 1.36 1ounA1 LYS 49 HE2 0.05 -0.10 -0.07 -0.04 2.99 2.83 1ounA1 LYS 49 HE3 0.06 -0.09 -0.07 -0.04 2.99 2.85 1ounA1 ALA 50 H 0.01 0.08 -0.24 -0.55 8.40 7.69 1ounA1 ALA 50 HA -0.01 0.09 0.41 -0.75 4.34 4.07 1ounA1 ALA 50 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1ounA1 ALA 51 H 0.01 0.23 -0.04 -0.55 8.40 8.06 1ounA1 ALA 51 HA 0.01 0.04 0.47 -0.75 4.34 4.11 1ounA1 ALA 51 HB3 0.13 0.05 0.06 -0.04 1.41 1.61 1ounA1 ILE 52 H -0.06 0.52 -0.39 -0.55 8.25 7.77 1ounA1 ILE 52 HA -0.26 0.03 0.28 -0.75 4.18 3.47 1ounA1 ILE 52 HB -0.27 0.07 -0.10 -0.04 1.89 1.56 1ounA1 ILE 52 HG12 -0.12 -0.04 -0.17 -0.04 1.49 1.11 1ounA1 ILE 52 HG13 -0.03 0.02 -0.35 -0.04 1.21 0.80 1ounA1 ILE 52 HG23 -0.63 -0.01 -0.35 -0.04 0.93 -0.10 1ounA1 ILE 52 HD13 -0.28 -0.02 -0.50 -0.04 0.88 0.05 1ounA1 VAL 53 H -0.12 0.54 -0.15 -0.55 8.24 7.96 1ounA1 VAL 53 HA -0.14 0.04 0.37 -0.75 4.13 3.65 1ounA1 VAL 53 HB -0.05 0.06 0.08 -0.04 2.12 2.17 1ounA1 VAL 53 HG13 -0.07 0.00 -0.02 -0.04 0.97 0.84 1ounA1 VAL 53 HG23 0.02 0.05 -0.02 -0.04 0.95 0.96 1ounA1 GLU 54 H -0.11 0.46 -0.21 -0.55 8.60 8.20 1ounA1 GLU 54 HA -0.11 0.06 0.47 -0.75 4.29 3.95 1ounA1 GLU 54 HB2 -0.06 -0.03 0.07 -0.04 2.09 2.03 1ounA1 GLU 54 HB3 -0.07 0.14 0.17 -0.04 1.99 2.20 1ounA1 GLU 54 HG2 -0.11 0.08 -0.63 -0.04 2.34 1.63 1ounA1 GLU 54 HG3 -0.06 -0.03 -0.09 -0.04 2.34 2.13 1ounA1 LYS 55 H -0.28 0.47 -0.23 -0.55 8.42 7.83 1ounA1 LYS 55 HA -0.31 0.03 0.36 -0.75 4.32 3.63 1ounA1 LYS 55 HB2 -0.91 0.01 0.08 -0.04 1.87 1.01 1ounA1 LYS 55 HB3 -0.66 0.19 0.15 -0.04 1.79 1.43 1ounA1 LYS 55 HG2 -1.39 -0.04 -0.09 -0.04 1.46 -0.09 1ounA1 LYS 55 HG3 -0.79 -0.01 -0.34 -0.04 1.46 0.28 1ounA1 LYS 55 HD2 -0.39 -0.00 0.04 -0.04 1.69 1.29 1ounA1 LYS 55 HD3 -0.38 -0.01 -0.03 -0.04 1.68 1.22 1ounA1 LYS 55 HE2 -0.20 -0.00 -0.07 -0.04 2.99 2.67 1ounA1 LYS 55 HE3 -0.59 -0.02 -0.11 -0.04 2.99 2.22 1ounA1 LEU 56 H -0.36 0.49 -0.15 -0.55 8.37 7.81 1ounA1 LEU 56 HA -0.54 0.03 0.41 -0.75 4.35 3.49 1ounA1 LEU 56 HB2 -0.29 0.07 0.00 -0.04 1.64 1.38 1ounA1 LEU 56 HB3 -0.47 -0.05 0.03 -0.04 1.64 1.11 1ounA1 LEU 56 HG -0.32 0.21 0.03 -0.04 1.64 1.51 1ounA1 LEU 56 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1ounA1 LEU 56 HD23 -0.43 -0.02 -0.09 -0.04 0.89 0.31 1ounA1 SER 57 H -0.23 0.40 -0.45 -0.55 8.46 7.64 1ounA1 SER 57 HA -0.19 0.03 0.56 -0.75 4.49 4.14 1ounA1 SER 57 HB2 -0.14 0.11 0.18 -0.04 3.95 4.06 1ounA1 SER 57 HB3 -0.12 -0.06 0.01 -0.04 3.93 3.72 1ounA1 SER 58 H -0.21 0.35 -0.36 -0.55 8.46 7.70 1ounA1 SER 58 HA -0.13 0.06 0.48 -0.75 4.49 4.15 1ounA1 SER 58 HB2 -0.11 -0.11 0.09 -0.04 3.95 3.78 1ounA1 SER 58 HB3 -0.13 0.10 0.09 -0.04 3.93 3.95 1ounA1 LEU 59 H -0.26 0.22 -0.43 -0.55 8.37 7.36 1ounA1 LEU 59 HA -0.32 0.03 0.42 -0.75 4.35 3.73 1ounA1 LEU 59 HB2 -0.20 0.05 0.04 -0.04 1.64 1.50 1ounA1 LEU 59 HB3 -0.62 -0.11 0.03 -0.04 1.64 0.91 1ounA1 LEU 59 HG -0.42 0.17 0.10 -0.04 1.64 1.45 1ounA1 LEU 59 HD13 -0.25 -0.03 -0.01 -0.04 0.93 0.60 1ounA1 LEU 59 HD23 -0.50 -0.03 -0.06 -0.04 0.89 0.26 1ounA1 PRO 60 HA -0.15 0.21 0.45 -0.51 4.44 4.44 1ounA1 PRO 60 HB2 -0.09 -0.05 0.16 -0.04 2.28 2.25 1ounA1 PRO 60 HB3 -0.11 0.03 0.12 -0.04 2.02 2.02 1ounA1 PRO 60 HG2 -0.25 -0.03 -0.01 -0.04 2.03 1.70 1ounA1 PRO 60 HG3 -0.14 0.01 0.07 -0.04 2.03 1.93 1ounA1 PRO 60 HD2 -0.77 0.01 0.12 -0.04 3.68 3.00 1ounA1 PRO 60 HD3 -0.28 0.15 0.21 -0.04 3.65 3.68 1ounA1 PHE 61 H -0.42 0.12 -0.62 -0.55 8.34 6.86 1ounA1 PHE 61 HA 0.03 0.11 0.76 -0.75 4.62 4.77 1ounA1 PHE 61 HB2 0.05 0.07 -0.24 -0.04 3.15 2.98 1ounA1 PHE 61 HB3 0.04 -0.08 -0.03 -0.04 3.06 2.95 1ounA1 PHE 61 HD2 0.08 0.04 -0.14 -0.04 7.28 7.22 1ounA1 PHE 61 HE2 0.17 0.01 -0.08 -0.04 7.38 7.43 1ounA1 PHE 61 HZ 0.23 -0.01 -0.07 -0.04 7.32 7.43 1ounA1 GLN 62 H 0.17 -0.04 0.18 -0.55 8.47 8.24 1ounA1 GLN 62 HA 0.06 0.27 0.87 -0.75 4.36 4.81 1ounA1 GLN 62 HB2 0.06 -0.10 0.15 -0.04 2.15 2.22 1ounA1 GLN 62 HB3 0.04 0.02 0.02 -0.04 2.02 2.06 1ounA1 GLN 62 HG2 0.03 0.09 -0.06 -0.04 2.40 2.41 1ounA1 GLN 62 HG3 0.05 0.03 -0.09 -0.04 2.39 2.34 1ounA1 GLN 62 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1ounA1 GLN 62 HE22 0.01 0.04 -0.02 -0.04 7.69 7.69 1ounA1 LYS 63 H 0.09 -0.03 0.21 -0.55 8.42 8.15 1ounA1 LYS 63 HA 0.05 0.30 0.92 -0.75 4.32 4.83 1ounA1 LYS 63 HB2 0.03 -0.15 0.19 -0.04 1.87 1.90 1ounA1 LYS 63 HB3 0.02 0.10 0.04 -0.04 1.79 1.91 1ounA1 LYS 63 HG2 0.03 0.12 0.03 -0.04 1.46 1.60 1ounA1 LYS 63 HG3 0.03 -0.08 -0.25 -0.04 1.46 1.12 1ounA1 LYS 63 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.62 1ounA1 LYS 63 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1ounA1 LYS 63 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 1ounA1 LYS 63 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ounA1 ILE 64 H 0.06 0.38 0.17 -0.55 8.25 8.31 1ounA1 ILE 64 HA -0.10 0.21 1.02 -0.75 4.18 4.56 1ounA1 ILE 64 HB -0.05 -0.05 -0.18 -0.04 1.89 1.57 1ounA1 ILE 64 HG12 0.07 0.01 -0.24 -0.04 1.49 1.29 1ounA1 ILE 64 HG13 -0.23 0.05 -0.35 -0.04 1.21 0.64 1ounA1 ILE 64 HG23 0.23 0.02 -0.09 -0.04 0.93 1.05 1ounA1 ILE 64 HD13 -0.48 -0.02 -0.17 -0.04 0.88 0.16 1ounA1 GLN 65 H -0.14 0.49 0.23 -0.55 8.47 8.50 1ounA1 GLN 65 HA 0.08 0.19 0.95 -0.75 4.36 4.82 1ounA1 GLN 65 HB2 0.03 0.07 0.08 -0.04 2.15 2.30 1ounA1 GLN 65 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 1ounA1 GLN 65 HG2 -0.00 -0.09 -0.12 -0.04 2.40 2.14 1ounA1 GLN 65 HG3 0.03 0.15 -0.34 -0.04 2.39 2.18 1ounA1 GLN 65 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 1ounA1 GLN 65 HE22 0.01 -0.04 -0.10 -0.04 7.69 7.51 1ounA1 HIS 66 H 0.23 0.20 0.14 -0.55 8.41 8.43 1ounA1 HIS 66 HA -0.05 0.31 1.27 -0.75 4.63 5.42 1ounA1 HIS 66 HB2 -0.29 -0.02 -0.06 -0.04 3.26 2.85 1ounA1 HIS 66 HB3 -0.25 -0.01 -0.01 -0.04 3.20 2.89 1ounA1 HIS 66 HD2 -0.86 -0.02 -0.17 -0.04 6.97 5.87 1ounA1 HIS 66 HE1 -0.43 0.06 -0.23 -0.04 7.75 7.10 1ounA1 SER 67 H 0.16 0.57 0.31 -0.55 8.46 8.95 1ounA1 SER 67 HA 0.03 0.11 0.73 -0.75 4.49 4.61 1ounA1 SER 67 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 1ounA1 SER 67 HB3 0.03 0.07 -0.16 -0.04 3.93 3.82 1ounA1 ILE 68 H 0.02 0.22 0.11 -0.55 8.25 8.05 1ounA1 ILE 68 HA -0.04 0.11 0.93 -0.75 4.18 4.42 1ounA1 ILE 68 HB 0.04 0.02 0.07 -0.04 1.89 1.98 1ounA1 ILE 68 HG12 -0.02 -0.07 -0.15 -0.04 1.49 1.21 1ounA1 ILE 68 HG13 0.12 0.03 -0.10 -0.04 1.21 1.22 1ounA1 ILE 68 HG23 0.06 0.00 -0.22 -0.04 0.93 0.73 1ounA1 ILE 68 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.68 1ounA1 THR 69 H -0.10 0.50 0.54 -0.55 8.28 8.67 1ounA1 THR 69 HA -0.04 0.11 0.68 -0.75 4.39 4.39 1ounA1 THR 69 HB -0.11 0.05 0.00 -0.04 4.32 4.22 1ounA1 THR 69 HG23 -0.06 -0.01 -0.07 -0.04 1.22 1.04 1ounA1 ALA 70 H -0.07 0.49 0.37 -0.55 8.40 8.65 1ounA1 ALA 70 HA -0.01 0.14 0.69 -0.75 4.34 4.41 1ounA1 ALA 70 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.28 1ounA1 GLN 71 H -0.00 0.29 0.20 -0.55 8.47 8.41 1ounA1 GLN 71 HA -0.05 0.34 0.99 -0.75 4.36 4.89 1ounA1 GLN 71 HB2 -0.04 0.01 -0.01 -0.04 2.15 2.06 1ounA1 GLN 71 HB3 0.10 -0.01 -0.06 -0.04 2.02 2.01 1ounA1 GLN 71 HG2 0.09 -0.03 0.03 -0.04 2.40 2.45 1ounA1 GLN 71 HG3 0.13 -0.00 -0.07 -0.04 2.39 2.40 1ounA1 GLN 71 HE21 0.15 0.03 -0.04 -0.04 6.97 7.06 1ounA1 GLN 71 HE22 0.12 0.01 -0.07 -0.04 7.69 7.71 1ounA1 ASP 72 H -0.20 0.63 0.39 -0.55 8.40 8.66 1ounA1 ASP 72 HA -0.13 0.15 0.95 -0.75 4.63 4.85 1ounA1 ASP 72 HB2 -0.09 -0.02 0.15 -0.04 2.71 2.70 1ounA1 ASP 72 HB3 -0.05 0.04 0.03 -0.04 2.70 2.67 1ounA1 HIS 73 H 0.06 0.23 0.21 -0.55 8.41 8.36 1ounA1 HIS 73 HA 0.06 0.33 1.12 -0.75 4.63 5.38 1ounA1 HIS 73 HB2 0.25 -0.07 -0.11 -0.04 3.26 3.29 1ounA1 HIS 73 HB3 0.14 0.04 -0.06 -0.04 3.20 3.28 1ounA1 HIS 73 HD2 0.07 0.03 -0.06 -0.04 6.97 6.97 1ounA1 HIS 73 HE1 0.11 0.05 -0.33 -0.04 7.75 7.54 1ounA1 GLN 74 H 0.04 0.70 0.40 -0.55 8.47 9.06 1ounA1 GLN 74 HA -0.29 0.15 0.83 -0.75 4.36 4.30 1ounA1 GLN 74 HB2 -0.12 -0.05 -0.01 -0.04 2.15 1.93 1ounA1 GLN 74 HB3 -0.23 0.12 0.12 -0.04 2.02 1.98 1ounA1 GLN 74 HG2 -0.04 0.05 -0.00 -0.04 2.40 2.37 1ounA1 GLN 74 HG3 -0.02 -0.10 -0.47 -0.04 2.39 1.75 1ounA1 GLN 74 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 1ounA1 GLN 74 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 1ounA1 PRO 75 HA -0.28 0.20 0.82 -0.51 4.44 4.67 1ounA1 PRO 75 HB2 -0.42 0.12 0.01 -0.04 2.28 1.96 1ounA1 PRO 75 HB3 -0.77 -0.06 0.11 -0.04 2.02 1.26 1ounA1 PRO 75 HG2 -0.69 0.06 0.07 -0.04 2.03 1.42 1ounA1 PRO 75 HG3 -2.10 0.00 0.09 -0.04 2.03 -0.02 1ounA1 PRO 75 HD2 -0.69 0.12 0.27 -0.04 3.68 3.34 1ounA1 PRO 75 HD3 -2.24 0.07 0.18 -0.04 3.65 1.62 1ounA1 THR 76 H -0.08 0.63 0.24 -0.55 8.28 8.52 1ounA1 THR 76 HA -0.10 0.28 0.93 -0.75 4.39 4.74 1ounA1 THR 76 HB -0.03 0.05 0.09 -0.04 4.32 4.38 1ounA1 THR 76 HG23 -0.03 0.05 -0.26 -0.04 1.22 0.93 1ounA1 PRO 77 HA -0.04 0.14 0.41 -0.51 4.44 4.44 1ounA1 PRO 77 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 1ounA1 PRO 77 HB3 -0.02 0.06 0.12 -0.04 2.02 2.13 1ounA1 PRO 77 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 1ounA1 PRO 77 HG3 -0.04 0.08 0.08 -0.04 2.03 2.10 1ounA1 PRO 77 HD2 -0.03 0.08 0.20 -0.04 3.68 3.88 1ounA1 PRO 77 HD3 -0.06 0.20 0.20 -0.04 3.65 3.95 1ounA1 ASP 78 H -0.01 0.07 -0.26 -0.55 8.40 7.66 1ounA1 ASP 78 HA 0.01 0.19 0.59 -0.75 4.63 4.66 1ounA1 ASP 78 HB2 0.02 -0.06 0.03 -0.04 2.71 2.66 1ounA1 ASP 78 HB3 0.02 0.04 0.17 -0.04 2.70 2.88 1ounA1 SER 79 H 0.01 0.43 -0.66 -0.55 8.46 7.69 1ounA1 SER 79 HA 0.06 0.09 0.33 -0.75 4.49 4.21 1ounA1 SER 79 HB2 0.05 0.16 -0.29 -0.04 3.95 3.83 1ounA1 SER 79 HB3 0.12 -0.07 0.22 -0.04 3.93 4.16 1ounA1 CYS 80 H 0.05 -0.10 -0.34 -0.55 8.50 7.57 1ounA1 CYS 80 HA 0.30 0.18 0.82 -0.75 4.58 5.12 1ounA1 CYS 80 HB2 0.05 -0.15 -0.03 -0.04 2.97 2.80 1ounA1 CYS 80 HB3 0.10 0.16 0.13 -0.04 2.97 3.31 1ounA1 ILE 81 H 0.11 0.66 0.36 -0.55 8.25 8.83 1ounA1 ILE 81 HA -0.05 0.23 1.14 -0.75 4.18 4.76 1ounA1 ILE 81 HB -0.23 -0.06 0.10 -0.04 1.89 1.66 1ounA1 ILE 81 HG12 -0.04 -0.03 -0.07 -0.04 1.49 1.31 1ounA1 ILE 81 HG13 -0.23 0.03 -0.32 -0.04 1.21 0.64 1ounA1 ILE 81 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 1ounA1 ILE 81 HD13 -0.85 -0.00 -0.09 -0.04 0.88 -0.11 1ounA1 ILE 82 H -0.03 0.75 0.36 -0.55 8.25 8.77 1ounA1 ILE 82 HA 0.03 0.32 1.30 -0.75 4.18 5.08 1ounA1 ILE 82 HB -0.00 -0.07 -0.06 -0.04 1.89 1.72 1ounA1 ILE 82 HG12 -0.00 0.02 -0.07 -0.04 1.49 1.39 1ounA1 ILE 82 HG13 0.02 0.13 0.15 -0.04 1.21 1.47 1ounA1 ILE 82 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 1ounA1 ILE 82 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.74 1ounA1 SER 83 H 0.10 0.70 0.44 -0.55 8.46 9.15 1ounA1 SER 83 HA 0.02 0.31 1.24 -0.75 4.49 5.30 1ounA1 SER 83 HB2 0.34 -0.08 0.07 -0.04 3.95 4.24 1ounA1 SER 83 HB3 0.15 0.03 -0.04 -0.04 3.93 4.03 1ounA1 MET 84 H -0.09 0.70 0.42 -0.55 8.47 8.96 1ounA1 MET 84 HA -0.04 0.28 1.24 -0.75 4.52 5.24 1ounA1 MET 84 HB2 -0.07 -0.01 -0.01 -0.04 2.15 2.01 1ounA1 MET 84 HB3 -0.07 -0.05 0.13 -0.04 2.03 2.00 1ounA1 MET 84 HG2 -0.08 -0.02 -0.29 -0.04 2.63 2.20 1ounA1 MET 84 HG3 -0.13 0.08 0.07 -0.04 2.56 2.54 1ounA1 MET 84 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.92 1ounA1 VAL 85 H 0.00 0.84 0.46 -0.55 8.24 8.99 1ounA1 VAL 85 HA 0.02 0.29 1.23 -0.75 4.13 4.91 1ounA1 VAL 85 HB 0.28 -0.05 0.11 -0.04 2.12 2.41 1ounA1 VAL 85 HG13 0.20 0.00 -0.18 -0.04 0.97 0.95 1ounA1 VAL 85 HG23 0.38 -0.01 -0.16 -0.04 0.95 1.12 1ounA1 VAL 86 H -0.09 0.74 0.47 -0.55 8.24 8.81 1ounA1 VAL 86 HA -0.29 0.29 1.12 -0.75 4.13 4.49 1ounA1 VAL 86 HB -0.12 -0.07 0.17 -0.04 2.12 2.06 1ounA1 VAL 86 HG13 -0.18 0.03 0.08 -0.04 0.97 0.86 1ounA1 VAL 86 HG23 -0.07 0.00 -0.08 -0.04 0.95 0.76 1ounA1 GLY 87 H -0.80 0.56 0.40 -0.55 8.43 8.05 1ounA1 GLY 87 HA2 -0.24 -0.06 0.63 -0.51 4.01 3.82 1ounA1 GLY 87 HA3 -0.45 0.18 0.62 -0.51 4.01 3.86 1ounA1 GLN 88 H 0.03 0.68 0.42 -0.55 8.47 9.06 1ounA1 GLN 88 HA 0.08 0.27 1.30 -0.75 4.36 5.25 1ounA1 GLN 88 HB2 0.01 -0.05 0.04 -0.04 2.15 2.11 1ounA1 GLN 88 HB3 0.01 0.05 -0.04 -0.04 2.02 2.00 1ounA1 GLN 88 HG2 -0.05 0.05 -0.17 -0.04 2.40 2.19 1ounA1 GLN 88 HG3 -0.06 -0.12 -0.30 -0.04 2.39 1.88 1ounA1 GLN 88 HE21 -0.03 0.00 -0.08 -0.04 6.97 6.82 1ounA1 GLN 88 HE22 -0.05 -0.01 -0.11 -0.04 7.69 7.49 1ounA1 LEU 89 H 0.09 0.99 0.45 -0.55 8.37 9.36 1ounA1 LEU 89 HA -0.07 0.34 1.21 -0.75 4.35 5.07 1ounA1 LEU 89 HB2 -0.48 0.04 0.04 -0.04 1.64 1.20 1ounA1 LEU 89 HB3 -0.32 -0.04 -0.19 -0.04 1.64 1.05 1ounA1 LEU 89 HG -0.04 0.01 -0.05 -0.04 1.64 1.51 1ounA1 LEU 89 HD13 -0.32 -0.00 -0.31 -0.04 0.93 0.26 1ounA1 LEU 89 HD23 -0.36 -0.01 -0.17 -0.04 0.89 0.31 1ounA1 LYS 90 H -0.15 0.67 0.29 -0.55 8.42 8.68 1ounA1 LYS 90 HA -0.08 0.19 0.96 -0.75 4.32 4.65 1ounA1 LYS 90 HB2 -0.03 -0.04 -0.12 -0.04 1.87 1.64 1ounA1 LYS 90 HB3 -0.05 0.00 0.13 -0.04 1.79 1.84 1ounA1 LYS 90 HG2 -0.02 -0.05 -0.08 -0.04 1.46 1.28 1ounA1 LYS 90 HG3 -0.03 -0.02 -0.23 -0.04 1.46 1.14 1ounA1 LYS 90 HD2 -0.04 0.02 -0.28 -0.04 1.69 1.34 1ounA1 LYS 90 HD3 -0.02 -0.07 -0.09 -0.04 1.68 1.46 1ounA1 LYS 90 HE2 -0.01 -0.14 -0.07 -0.04 2.99 2.73 1ounA1 LYS 90 HE3 -0.01 0.37 -0.11 -0.04 2.99 3.20 1ounA1 ALA 91 H -0.13 0.29 0.01 -0.55 8.40 8.02 1ounA1 ALA 91 HA -0.15 0.34 1.15 -0.75 4.34 4.93 1ounA1 ALA 91 HB3 -0.52 -0.02 0.00 -0.04 1.41 0.83 1ounA1 ASP 92 H -0.01 0.62 0.32 -0.55 8.40 8.79 1ounA1 ASP 92 HA 0.03 0.03 0.41 -0.75 4.63 4.35 1ounA1 ASP 92 HB2 0.08 0.06 -0.01 -0.04 2.71 2.79 1ounA1 ASP 92 HB3 0.06 0.02 0.24 -0.04 2.70 2.97 1ounA1 GLU 93 H 0.04 0.07 0.21 -0.55 8.60 8.38 1ounA1 GLU 93 HA 0.02 0.25 0.95 -0.75 4.29 4.76 1ounA1 GLU 93 HB2 0.03 -0.05 0.12 -0.04 2.09 2.15 1ounA1 GLU 93 HB3 0.02 0.00 0.22 -0.04 1.99 2.19 1ounA1 GLU 93 HG2 0.02 -0.05 -0.15 -0.04 2.34 2.12 1ounA1 GLU 93 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 1ounA1 ASP 94 H 0.02 0.46 0.08 -0.55 8.40 8.41 1ounA1 ASP 94 HA 0.04 0.04 0.59 -0.75 4.63 4.55 1ounA1 ASP 94 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 1ounA1 ASP 94 HB3 0.05 0.03 0.14 -0.04 2.70 2.88 1ounA1 PRO 95 HA 0.02 0.09 0.53 -0.51 4.44 4.58 1ounA1 PRO 95 HB2 0.05 0.10 -0.05 -0.04 2.28 2.34 1ounA1 PRO 95 HB3 0.05 -0.00 0.11 -0.04 2.02 2.14 1ounA1 PRO 95 HG2 0.07 0.01 0.05 -0.04 2.03 2.12 1ounA1 PRO 95 HG3 0.07 0.01 0.09 -0.04 2.03 2.16 1ounA1 PRO 95 HD2 0.06 0.05 0.24 -0.04 3.68 3.98 1ounA1 PRO 95 HD3 0.05 0.14 0.22 -0.04 3.65 4.02 1ounA1 ILE 96 H 0.01 0.05 0.16 -0.55 8.25 7.93 1ounA1 ILE 96 HA -0.01 0.24 0.52 -0.75 4.18 4.18 1ounA1 ILE 96 HB 0.00 -0.06 0.13 -0.04 1.89 1.92 1ounA1 ILE 96 HG12 -0.01 0.04 -0.02 -0.04 1.49 1.47 1ounA1 ILE 96 HG13 0.00 -0.02 0.11 -0.04 1.21 1.26 1ounA1 ILE 96 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1ounA1 ILE 96 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1ounA1 MET 97 H -0.00 0.59 0.47 -0.55 8.47 8.98 1ounA1 MET 97 HA 0.01 0.23 1.25 -0.75 4.52 5.25 1ounA1 MET 97 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 1ounA1 MET 97 HB3 0.02 0.05 0.12 -0.04 2.03 2.18 1ounA1 MET 97 HG2 0.04 -0.02 -0.01 -0.04 2.63 2.59 1ounA1 MET 97 HG3 0.03 0.21 -0.40 -0.04 2.56 2.36 1ounA1 MET 97 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1ounA1 GLY 98 H -0.03 0.23 0.29 -0.55 8.43 8.37 1ounA1 GLY 98 HA2 -0.03 0.28 1.03 -0.51 4.01 4.77 1ounA1 GLY 98 HA3 -0.09 0.01 0.45 -0.51 4.01 3.87 1ounA1 PHE 99 H -0.30 0.60 0.45 -0.55 8.34 8.53 1ounA1 PHE 99 HA -0.31 0.13 0.92 -0.75 4.62 4.61 1ounA1 PHE 99 HB2 -0.53 0.04 0.01 -0.04 3.15 2.62 1ounA1 PHE 99 HB3 -0.12 0.01 -0.35 -0.04 3.06 2.56 1ounA1 PHE 99 HD2 0.02 0.04 -0.48 -0.04 7.28 6.82 1ounA1 PHE 99 HE2 0.12 0.07 -0.27 -0.04 7.38 7.25 1ounA1 PHE 99 HZ -0.16 -0.01 -0.24 -0.04 7.32 6.87 1ounA1 HIS 100 H -0.14 0.65 0.40 -0.55 8.41 8.78 1ounA1 HIS 100 HA -0.22 0.29 1.05 -0.75 4.63 5.01 1ounA1 HIS 100 HB2 -0.12 0.08 0.24 -0.04 3.26 3.42 1ounA1 HIS 100 HB3 -0.16 -0.02 0.06 -0.04 3.20 3.03 1ounA1 HIS 100 HD2 -0.10 0.00 -0.04 -0.04 6.97 6.79 1ounA1 HIS 100 HE1 -0.11 -0.05 -0.11 -0.04 7.75 7.44 1ounA1 GLN 101 H 0.08 0.71 0.42 -0.55 8.47 9.13 1ounA1 GLN 101 HA 0.03 0.35 1.04 -0.75 4.36 5.02 1ounA1 GLN 101 HB2 0.55 -0.03 -0.15 -0.04 2.15 2.47 1ounA1 GLN 101 HB3 0.28 -0.07 -0.01 -0.04 2.02 2.17 1ounA1 GLN 101 HG2 -0.98 -0.03 -0.11 -0.04 2.40 1.25 1ounA1 GLN 101 HG3 -0.05 0.21 0.13 -0.04 2.39 2.63 1ounA1 GLN 101 HE21 0.53 0.01 -0.12 -0.04 6.97 7.35 1ounA1 GLN 101 HE22 0.15 -0.01 -0.13 -0.04 7.69 7.65 1ounA1 MET 102 H -0.26 0.57 0.44 -0.55 8.47 8.67 1ounA1 MET 102 HA -0.15 0.34 1.19 -0.75 4.52 5.15 1ounA1 MET 102 HB2 -0.18 0.01 -0.06 -0.04 2.15 1.88 1ounA1 MET 102 HB3 -0.14 -0.07 0.14 -0.04 2.03 1.92 1ounA1 MET 102 HG2 -0.05 0.14 0.05 -0.04 2.63 2.72 1ounA1 MET 102 HG3 -0.08 -0.04 -0.07 -0.04 2.56 2.34 1ounA1 MET 102 HE3 0.03 -0.01 -0.42 -0.04 2.10 1.65 1ounA1 PHE 103 H 0.06 0.55 0.39 -0.55 8.34 8.80 1ounA1 PHE 103 HA 0.03 0.35 1.13 -0.75 4.62 5.37 1ounA1 PHE 103 HB2 -0.02 -0.07 0.05 -0.04 3.15 3.06 1ounA1 PHE 103 HB3 -0.11 0.03 -0.00 -0.04 3.06 2.94 1ounA1 PHE 103 HD2 0.05 0.02 -0.07 -0.04 7.28 7.23 1ounA1 PHE 103 HE2 -0.41 0.00 -0.13 -0.04 7.38 6.80 1ounA1 PHE 103 HZ -0.86 0.01 -0.13 -0.04 7.32 6.29 1ounA1 LEU 104 H 0.15 0.55 0.37 -0.55 8.37 8.89 1ounA1 LEU 104 HA 0.05 0.26 1.13 -0.75 4.35 5.04 1ounA1 LEU 104 HB2 0.05 0.01 0.04 -0.04 1.64 1.69 1ounA1 LEU 104 HB3 0.07 -0.10 0.22 -0.04 1.64 1.79 1ounA1 LEU 104 HG 0.06 0.02 -0.19 -0.04 1.64 1.48 1ounA1 LEU 104 HD13 0.03 0.05 -0.05 -0.04 0.93 0.92 1ounA1 LEU 104 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1ounA1 LEU 105 H 0.01 0.86 0.40 -0.55 8.37 9.08 1ounA1 LEU 105 HA 0.00 0.36 1.19 -0.75 4.35 5.15 1ounA1 LEU 105 HB2 -0.09 -0.11 0.09 -0.04 1.64 1.49 1ounA1 LEU 105 HB3 0.09 0.02 -0.05 -0.04 1.64 1.66 1ounA1 LEU 105 HG -0.28 -0.00 -0.18 -0.04 1.64 1.14 1ounA1 LEU 105 HD13 -0.52 -0.01 -0.17 -0.04 0.93 0.19 1ounA1 LEU 105 HD23 -0.91 0.02 -0.32 -0.04 0.89 -0.37 1ounA1 LYS 106 H 0.19 0.79 0.42 -0.55 8.42 9.26 1ounA1 LYS 106 HA 0.25 0.11 0.89 -0.75 4.32 4.81 1ounA1 LYS 106 HB2 0.08 -0.04 -0.14 -0.04 1.87 1.73 1ounA1 LYS 106 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 1ounA1 LYS 106 HG2 -0.06 0.07 -0.03 -0.04 1.46 1.40 1ounA1 LYS 106 HG3 0.04 0.01 0.02 -0.04 1.46 1.50 1ounA1 LYS 106 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 1ounA1 LYS 106 HD3 -0.02 0.00 -0.13 -0.04 1.68 1.50 1ounA1 LYS 106 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.96 1ounA1 LYS 106 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1ounA1 ASN 107 H -0.48 0.20 0.12 -0.55 8.53 7.83 1ounA1 ASN 107 HA -0.89 0.37 0.80 -0.75 4.76 4.29 1ounA1 ASN 107 HB2 -3.50 -0.02 -0.06 -0.04 2.88 -0.73 1ounA1 ASN 107 HB3 -0.91 0.01 0.09 -0.04 2.79 1.94 1ounA1 ASN 107 HD21 -0.51 0.08 -0.52 -0.04 7.03 6.04 1ounA1 ASN 107 HD22 -1.90 -0.01 -0.28 -0.04 7.74 5.52 1ounA1 ILE 108 H -0.27 1.38 0.44 -0.55 8.25 9.25 1ounA1 ILE 108 HA -0.14 0.13 1.03 -0.75 4.18 4.44 1ounA1 ILE 108 HB -0.07 0.06 0.07 -0.04 1.89 1.92 1ounA1 ILE 108 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 1ounA1 ILE 108 HG13 -0.10 0.15 -0.42 -0.04 1.21 0.80 1ounA1 ILE 108 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.61 1ounA1 ILE 108 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.67 1ounA1 ASN 109 H -0.10 0.18 0.12 -0.55 8.53 8.17 1ounA1 ASN 109 HA -0.06 0.04 0.35 -0.75 4.76 4.33 1ounA1 ASN 109 HB2 -0.05 0.29 -0.14 -0.04 2.88 2.94 1ounA1 ASN 109 HB3 -0.04 0.03 0.33 -0.04 2.79 3.07 1ounA1 ASN 109 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.95 1ounA1 ASN 109 HD22 -0.02 0.06 -0.03 -0.04 7.74 7.71 1ounA1 ASP 110 H -0.15 0.07 -0.14 -0.55 8.40 7.63 1ounA1 ASP 110 HA -0.14 -0.01 0.22 -0.75 4.63 3.94 1ounA1 ASP 110 HB2 -0.06 -0.04 -0.59 -0.04 2.71 1.98 1ounA1 ASP 110 HB3 -0.05 0.09 0.14 -0.04 2.70 2.84 1ounA1 ALA 111 H -0.19 0.12 -1.07 -0.55 8.40 6.72 1ounA1 ALA 111 HA -0.09 0.19 1.04 -0.75 4.34 4.73 1ounA1 ALA 111 HB3 -0.02 0.08 -0.06 -0.04 1.41 1.37 1ounA1 TRP 112 H 0.18 0.20 0.12 -0.55 7.97 7.91 1ounA1 TRP 112 HA -0.02 0.18 0.71 -0.75 4.62 4.73 1ounA1 TRP 112 HB2 0.01 0.02 0.12 -0.04 3.23 3.34 1ounA1 TRP 112 HB3 -0.07 -0.00 -0.09 -0.04 3.23 3.02 1ounA1 TRP 112 HD1 0.00 0.05 -0.04 -0.04 7.22 7.20 1ounA1 TRP 112 HE1 0.01 0.02 -0.10 -0.04 10.20 10.09 1ounA1 TRP 112 HE3 -0.05 -0.01 -0.44 -0.04 7.59 7.05 1ounA1 TRP 112 HZ2 0.03 0.00 -0.07 -0.04 7.44 7.37 1ounA1 TRP 112 HZ3 -0.00 0.07 -0.06 -0.04 7.13 7.09 1ounA1 TRP 112 HH2 0.03 0.20 0.02 -0.04 7.19 7.41 1ounA1 VAL 113 H 0.10 0.75 0.42 -0.55 8.24 8.96 1ounA1 VAL 113 HA 0.12 0.27 0.96 -0.75 4.13 4.72 1ounA1 VAL 113 HB 0.08 0.05 -0.04 -0.04 2.12 2.16 1ounA1 VAL 113 HG13 0.05 0.02 -0.24 -0.04 0.97 0.75 1ounA1 VAL 113 HG23 0.03 0.00 -0.08 -0.04 0.95 0.87 1ounA1 CYS 114 H 0.07 0.78 0.34 -0.55 8.50 9.13 1ounA1 CYS 114 HA -0.00 0.20 1.00 -0.75 4.58 5.03 1ounA1 CYS 114 HB2 -0.03 -0.02 0.03 -0.04 2.97 2.91 1ounA1 CYS 114 HB3 0.02 0.11 0.13 -0.04 2.97 3.19 1ounA1 THR 115 H 0.10 0.52 0.38 -0.55 8.28 8.73 1ounA1 THR 115 HA 0.15 0.07 0.85 -0.75 4.39 4.72 1ounA1 THR 115 HB 0.08 0.02 0.04 -0.04 4.32 4.42 1ounA1 THR 115 HG23 0.07 0.00 -0.12 -0.04 1.22 1.13 1ounA1 ASN 116 H 0.15 0.23 0.24 -0.55 8.53 8.60 1ounA1 ASN 116 HA 0.14 0.29 0.98 -0.75 4.76 5.41 1ounA1 ASN 116 HB2 0.08 -0.10 0.11 -0.04 2.88 2.93 1ounA1 ASN 116 HB3 0.08 0.03 -0.05 -0.04 2.79 2.81 1ounA1 ASN 116 HD21 0.05 0.00 -0.03 -0.04 7.03 7.02 1ounA1 ASN 116 HD22 0.07 0.00 0.00 -0.04 7.74 7.77 1ounA1 ASP 117 H 0.17 0.65 0.32 -0.55 8.40 8.99 1ounA1 ASP 117 HA 0.06 0.35 1.00 -0.75 4.63 5.29 1ounA1 ASP 117 HB2 0.47 -0.03 -0.14 -0.04 2.71 2.98 1ounA1 ASP 117 HB3 0.32 -0.01 0.16 -0.04 2.70 3.13 1ounA1 MET 118 H -0.05 0.55 0.35 -0.55 8.47 8.77 1ounA1 MET 118 HA 0.14 0.18 1.12 -0.75 4.52 5.21 1ounA1 MET 118 HB2 -0.04 -0.05 0.12 -0.04 2.15 2.14 1ounA1 MET 118 HB3 0.03 0.03 0.01 -0.04 2.03 2.06 1ounA1 MET 118 HG2 0.07 0.03 -0.06 -0.04 2.63 2.63 1ounA1 MET 118 HG3 0.03 -0.05 -0.23 -0.04 2.56 2.27 1ounA1 MET 118 HE3 0.03 0.00 -0.08 -0.04 2.10 2.01 1ounA1 PHE 119 H 0.20 0.84 0.43 -0.55 8.34 9.26 1ounA1 PHE 119 HA -0.02 0.30 1.20 -0.75 4.62 5.34 1ounA1 PHE 119 HB2 -0.03 0.01 -0.05 -0.04 3.15 3.04 1ounA1 PHE 119 HB3 -0.26 -0.00 0.18 -0.04 3.06 2.93 1ounA1 PHE 119 HD2 -1.01 -0.08 -0.12 -0.04 7.28 6.04 1ounA1 PHE 119 HE2 -0.77 -0.00 -0.15 -0.04 7.38 6.41 1ounA1 PHE 119 HZ -0.30 0.02 -0.16 -0.04 7.32 6.84 1ounA1 ARG 120 H -0.56 0.66 0.36 -0.55 8.46 8.36 1ounA1 ARG 120 HA -0.48 -0.01 0.83 -0.75 4.34 3.93 1ounA1 ARG 120 HB2 -0.07 -0.02 -0.13 -0.04 1.90 1.64 1ounA1 ARG 120 HB3 -0.22 0.02 0.02 -0.04 1.80 1.58 1ounA1 ARG 120 HG2 -0.33 0.16 -0.23 -0.04 1.67 1.22 1ounA1 ARG 120 HG3 -0.20 -0.08 0.13 -0.04 1.67 1.48 1ounA1 ARG 120 HD2 -0.10 -0.02 -0.06 -0.04 3.22 3.00 1ounA1 ARG 120 HD3 -0.12 0.05 -0.02 -0.04 3.22 3.08 1ounA1 LEU 121 H -0.38 0.10 0.17 -0.55 8.37 7.72 1ounA1 LEU 121 HA -0.33 0.15 0.80 -0.75 4.35 4.22 1ounA1 LEU 121 HB2 -0.10 -0.06 0.10 -0.04 1.64 1.54 1ounA1 LEU 121 HB3 -0.06 0.10 -0.12 -0.04 1.64 1.51 1ounA1 LEU 121 HG -0.12 -0.10 -0.06 -0.04 1.64 1.32 1ounA1 LEU 121 HD13 0.17 0.01 -0.03 -0.04 0.93 1.03 1ounA1 LEU 121 HD23 0.05 0.03 -0.05 -0.04 0.89 0.88 1ounA1 ALA 122 H -0.13 0.98 0.34 -0.55 8.40 9.04 1ounA1 ALA 122 HA -0.18 0.08 0.73 -0.75 4.34 4.22 1ounA1 ALA 122 HB3 -0.15 -0.03 0.04 -0.04 1.41 1.23 1ounA1 LEU 123 H -0.09 0.15 0.13 -0.55 8.37 8.01 1ounA1 LEU 123 HA -0.01 0.10 0.63 -0.75 4.35 4.33 1ounA1 LEU 123 HB2 -0.02 -0.02 0.04 -0.04 1.64 1.59 1ounA1 LEU 123 HB3 0.03 0.07 -0.00 -0.04 1.64 1.69 1ounA1 LEU 123 HG -0.03 0.05 -0.01 -0.04 1.64 1.60 1ounA1 LEU 123 HD13 0.03 0.00 0.00 -0.04 0.93 0.92 1ounA1 LEU 123 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 1ounA1 HIS 124 H 0.06 0.12 0.15 -0.55 8.41 8.19 1ounA1 HIS 124 HA -0.20 0.09 0.58 -0.75 4.63 4.34 1ounA1 HIS 124 HB2 -0.20 0.04 0.11 -0.04 3.26 3.17 1ounA1 HIS 124 HB3 -0.43 -0.03 0.08 -0.04 3.20 2.78 1ounA1 HIS 124 HD2 -0.18 0.02 0.01 -0.04 6.97 6.77 1ounA1 HIS 124 HE1 -0.29 0.00 0.01 -0.04 7.75 7.43 1ounA1 ASN 125 H -0.20 0.14 0.15 -0.55 8.53 8.07 1ounA1 ASN 125 HA 0.01 0.07 0.58 -0.75 4.76 4.67 1ounA1 ASN 125 HB2 -0.00 0.02 0.01 -0.04 2.88 2.86 1ounA1 ASN 125 HB3 -0.03 0.02 0.08 -0.04 2.79 2.82 1ounA1 ASN 125 HD21 -0.09 -0.01 0.04 -0.04 7.03 6.94 1ounA1 ASN 125 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 1ounA1 PHE 126 H 0.15 0.19 0.10 -0.55 8.34 8.22 1ounA1 PHE 126 HA 0.03 0.25 0.67 -0.75 4.62 4.81 1ounA1 PHE 126 HB2 -0.00 0.04 0.06 -0.04 3.15 3.21 1ounA1 PHE 126 HB3 -0.02 -0.00 0.06 -0.04 3.06 3.05 1ounA1 PHE 126 HD2 -0.07 0.01 0.00 -0.04 7.28 7.18 1ounA1 PHE 126 HE2 -0.21 -0.01 -0.01 -0.04 7.38 7.12 1ounA1 PHE 126 HZ -0.34 -0.00 -0.01 -0.04 7.32 6.93