============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 4 1.000 -4.492 2.199 17.527 -99.200 -91.000 TRP 7 1.040 -10.324 -5.163 23.574 -99.200 -91.000 TRP6 7 1.020 -10.151 -2.871 23.981 -99.200 -91.000 PHE 8 1.000 -8.724 1.893 18.329 -99.200 -91.000 HIS 9 0.900 -9.380 -5.434 15.172 -99.200 -91.000 HIS 15 0.900 -22.501 -6.562 6.750 -99.200 -91.000 PHE 28 1.000 -15.164 -12.471 24.434 -99.200 -91.000 PHE 29 1.000 -14.540 -4.627 24.461 -99.200 -91.000 PHE 41 1.000 -11.912 6.671 17.043 -99.200 -91.000 HIS 47 0.900 -26.012 -5.550 23.468 -99.200 -91.000 HIS 53 0.900 -23.170 -1.556 15.964 -99.200 -91.000 PHE 54 1.000 -23.817 0.212 23.830 -99.200 -91.000 TYR 64 0.840 -11.380 9.073 25.163 -99.200 -91.000 PHE 65 1.000 -19.934 12.217 27.560 -99.200 -91.000 TRP 67 1.040 -24.767 4.265 28.730 -99.200 -91.000 TRP6 67 1.020 -26.784 4.615 27.537 -99.200 -91.000 PHE 71 1.000 -15.357 6.071 32.665 -99.200 -91.000 TYR 80 0.840 -18.179 2.915 35.126 -99.200 -91.000 TYR 81 0.840 -19.736 1.830 30.620 -99.200 -91.000 PHE 93 1.000 -22.626 -6.335 34.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r1sA1 ASP 54 HA -0.05 -0.07 0.16 -0.75 4.63 3.91 1r1sA1 ASP 54 HB2 -0.04 -0.01 0.10 -0.04 2.71 2.72 1r1sA1 ASP 54 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 1r1sA1 ILE 55 H -0.09 0.09 0.08 -0.55 8.25 7.78 1r1sA1 ILE 55 HA -0.14 0.24 0.63 -0.75 4.18 4.16 1r1sA1 ILE 55 HB -0.12 -0.01 0.08 -0.04 1.89 1.79 1r1sA1 ILE 55 HG12 -0.10 -0.03 -0.03 -0.04 1.49 1.29 1r1sA1 ILE 55 HG13 -0.09 0.07 -0.29 -0.04 1.21 0.86 1r1sA1 ILE 55 HG23 -0.26 -0.02 -0.01 -0.04 0.93 0.60 1r1sA1 ILE 55 HD13 -0.06 0.03 -0.02 -0.04 0.88 0.78 1r1sA1 GLU 56 H -0.11 0.04 -0.12 -0.55 8.60 7.86 1r1sA1 GLU 56 HA -0.23 -0.00 0.26 -0.75 4.29 3.57 1r1sA1 GLU 56 HB2 -0.08 -0.06 0.08 -0.04 2.09 1.99 1r1sA1 GLU 56 HB3 -0.07 0.02 0.00 -0.04 1.99 1.90 1r1sA1 GLU 56 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.32 1r1sA1 GLU 56 HG3 -0.02 -0.13 0.13 -0.04 2.34 2.28 1r1sA1 PHE 57 H -0.11 0.02 0.19 -0.55 8.34 7.89 1r1sA1 PHE 57 HA -0.26 0.09 0.49 -0.75 4.62 4.19 1r1sA1 PHE 57 HB2 -0.01 -0.05 0.16 -0.04 3.15 3.21 1r1sA1 PHE 57 HB3 -0.06 0.12 0.12 -0.04 3.06 3.20 1r1sA1 PHE 57 HD2 -0.27 0.00 0.07 -0.04 7.28 7.04 1r1sA1 PHE 57 HE2 -0.13 -0.02 0.02 -0.04 7.38 7.21 1r1sA1 PHE 57 HZ 0.07 -0.01 0.01 -0.04 7.32 7.36 1r1sA1 PRO 58 HA -0.40 0.07 0.56 -0.51 4.44 4.16 1r1sA1 PRO 58 HB2 -1.45 -0.09 0.02 -0.04 2.28 0.73 1r1sA1 PRO 58 HB3 -1.39 0.04 0.11 -0.04 2.02 0.74 1r1sA1 PRO 58 HG2 -0.30 -0.01 0.06 -0.04 2.03 1.74 1r1sA1 PRO 58 HG3 -0.29 0.10 0.08 -0.04 2.03 1.87 1r1sA1 PRO 58 HD2 -0.20 0.05 0.24 -0.04 3.68 3.73 1r1sA1 PRO 58 HD3 -0.09 0.27 0.22 -0.04 3.65 4.00 1r1sA1 GLU 59 H -0.43 0.14 0.16 -0.55 8.60 7.93 1r1sA1 GLU 59 HA -0.02 0.14 0.42 -0.75 4.29 4.07 1r1sA1 GLU 59 HB2 -0.02 0.04 0.11 -0.04 2.09 2.17 1r1sA1 GLU 59 HB3 -0.12 0.01 0.15 -0.04 1.99 2.00 1r1sA1 GLU 59 HG2 -0.24 -0.06 0.07 -0.04 2.34 2.07 1r1sA1 GLU 59 HG3 -0.10 0.08 -0.21 -0.04 2.34 2.06 1r1sA1 TRP 60 H -0.93 -0.01 -0.32 -0.55 7.97 6.16 1r1sA1 TRP 60 HA -0.34 0.29 0.98 -0.75 4.62 4.80 1r1sA1 TRP 60 HB2 -0.44 0.03 0.23 -0.04 3.23 3.01 1r1sA1 TRP 60 HB3 -0.35 0.07 0.12 -0.04 3.23 3.04 1r1sA1 TRP 60 HD1 -0.21 0.01 0.01 -0.04 7.22 6.98 1r1sA1 TRP 60 HE1 0.07 0.00 -0.04 -0.04 10.20 10.19 1r1sA1 TRP 60 HE3 0.15 0.00 -0.57 -0.04 7.59 7.14 1r1sA1 TRP 60 HZ2 0.17 0.02 -0.06 -0.04 7.44 7.53 1r1sA1 TRP 60 HZ3 0.24 -0.02 -0.13 -0.04 7.13 7.17 1r1sA1 TRP 60 HH2 0.12 -0.05 -0.09 -0.04 7.19 7.13 1r1sA1 PHE 61 H 0.10 0.52 -0.29 -0.55 8.34 8.12 1r1sA1 PHE 61 HA 0.20 0.13 0.93 -0.75 4.62 5.13 1r1sA1 PHE 61 HB2 0.02 -0.09 0.08 -0.04 3.15 3.13 1r1sA1 PHE 61 HB3 -0.09 0.11 0.20 -0.04 3.06 3.23 1r1sA1 PHE 61 HD2 -0.38 -0.03 -0.08 -0.04 7.28 6.75 1r1sA1 PHE 61 HE2 -0.52 -0.02 -0.06 -0.04 7.38 6.74 1r1sA1 PHE 61 HZ -0.08 0.02 -0.07 -0.04 7.32 7.15 1r1sA1 HIS 62 H -0.04 0.65 0.16 -0.55 8.41 8.63 1r1sA1 HIS 62 HA -0.01 0.11 0.81 -0.75 4.63 4.79 1r1sA1 HIS 62 HB2 -0.01 0.05 0.11 -0.04 3.26 3.37 1r1sA1 HIS 62 HB3 -0.02 -0.12 0.07 -0.04 3.20 3.09 1r1sA1 HIS 62 HD2 0.02 -0.07 -0.04 -0.04 6.97 6.84 1r1sA1 HIS 62 HE1 0.04 0.14 0.04 -0.04 7.75 7.93 1r1sA1 GLU 63 H -0.05 0.24 0.06 -0.55 8.60 8.30 1r1sA1 GLU 63 HA -0.25 -0.05 0.26 -0.75 4.29 3.49 1r1sA1 GLU 63 HB2 0.05 0.04 0.10 -0.04 2.09 2.23 1r1sA1 GLU 63 HB3 0.04 0.04 0.10 -0.04 1.99 2.13 1r1sA1 GLU 63 HG2 0.05 -0.07 0.12 -0.04 2.34 2.39 1r1sA1 GLU 63 HG3 0.04 0.04 -0.04 -0.04 2.34 2.34 1r1sA1 GLY 64 H -0.03 0.05 -0.27 -0.55 8.43 7.63 1r1sA1 GLY 64 HA2 -0.05 0.17 0.37 -0.51 4.01 4.00 1r1sA1 GLY 64 HA3 -0.02 -0.01 0.22 -0.51 4.01 3.69 1r1sA1 LEU 65 H -0.02 0.35 -0.15 -0.55 8.37 8.00 1r1sA1 LEU 65 HA -0.00 -0.04 0.28 -0.75 4.35 3.84 1r1sA1 LEU 65 HB2 0.07 -0.01 0.08 -0.04 1.64 1.74 1r1sA1 LEU 65 HB3 0.02 0.04 0.03 -0.04 1.64 1.69 1r1sA1 LEU 65 HG 0.02 -0.03 -0.15 -0.04 1.64 1.44 1r1sA1 LEU 65 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 1r1sA1 LEU 65 HD23 0.07 0.01 -0.14 -0.04 0.89 0.79 1r1sA1 SER 66 H -0.01 0.06 0.18 -0.55 8.46 8.15 1r1sA1 SER 66 HA -0.04 0.29 0.82 -0.75 4.49 4.81 1r1sA1 SER 66 HB2 0.00 -0.06 0.15 -0.04 3.95 4.01 1r1sA1 SER 66 HB3 -0.00 0.19 0.15 -0.04 3.93 4.23 1r1sA1 ARG 67 H -0.06 0.18 0.14 -0.55 8.46 8.17 1r1sA1 ARG 67 HA -0.10 0.11 0.36 -0.75 4.34 3.96 1r1sA1 ARG 67 HB2 -0.20 -0.01 0.13 -0.04 1.90 1.78 1r1sA1 ARG 67 HB3 -0.08 -0.01 0.12 -0.04 1.80 1.79 1r1sA1 ARG 67 HG2 -0.13 0.03 -0.15 -0.04 1.67 1.38 1r1sA1 ARG 67 HG3 -1.02 0.01 -0.01 -0.04 1.67 0.62 1r1sA1 ARG 67 HD2 -0.26 -0.03 0.00 -0.04 3.22 2.89 1r1sA1 ARG 67 HD3 -0.12 0.01 -0.01 -0.04 3.22 3.05 1r1sA1 HIS 68 H 0.09 0.06 -0.22 -0.55 8.41 7.79 1r1sA1 HIS 68 HA 0.02 0.12 0.26 -0.75 4.63 4.27 1r1sA1 HIS 68 HB2 -0.01 0.04 0.05 -0.04 3.26 3.30 1r1sA1 HIS 68 HB3 -0.01 -0.05 0.08 -0.04 3.20 3.17 1r1sA1 HIS 68 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 1r1sA1 HIS 68 HE1 -0.00 0.04 -0.05 -0.04 7.75 7.70 1r1sA1 GLN 69 H -0.01 -0.01 -0.18 -0.55 8.47 7.72 1r1sA1 GLN 69 HA -0.17 0.07 0.38 -0.75 4.36 3.88 1r1sA1 GLN 69 HB2 -0.02 -0.00 0.12 -0.04 2.15 2.21 1r1sA1 GLN 69 HB3 -0.03 0.06 0.04 -0.04 2.02 2.06 1r1sA1 GLN 69 HG2 -0.06 0.08 0.03 -0.04 2.40 2.40 1r1sA1 GLN 69 HG3 -0.03 -0.09 0.06 -0.04 2.39 2.30 1r1sA1 GLN 69 HE21 -0.01 0.05 0.01 -0.04 6.97 6.98 1r1sA1 GLN 69 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 1r1sA1 ALA 70 H 0.02 0.61 -0.38 -0.55 8.40 8.09 1r1sA1 ALA 70 HA 0.03 0.02 0.14 -0.75 4.34 3.78 1r1sA1 ALA 70 HB3 0.10 0.03 -0.05 -0.04 1.41 1.44 1r1sA1 GLU 71 H 0.09 0.49 -0.11 -0.55 8.60 8.52 1r1sA1 GLU 71 HA 0.02 0.01 0.49 -0.75 4.29 4.05 1r1sA1 GLU 71 HB2 0.09 0.06 0.15 -0.04 2.09 2.35 1r1sA1 GLU 71 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1r1sA1 GLU 71 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 1r1sA1 GLU 71 HG3 0.26 0.20 0.05 -0.04 2.34 2.81 1r1sA1 ASN 72 H -0.09 0.46 0.01 -0.55 8.53 8.36 1r1sA1 ASN 72 HA -0.03 0.04 0.61 -0.75 4.76 4.63 1r1sA1 ASN 72 HB2 -0.15 0.02 0.05 -0.04 2.88 2.76 1r1sA1 ASN 72 HB3 -0.08 -0.00 -0.07 -0.04 2.79 2.60 1r1sA1 ASN 72 HD21 -0.50 -0.04 -0.06 -0.04 7.03 6.39 1r1sA1 ASN 72 HD22 -0.43 -0.05 -0.09 -0.04 7.74 7.13 1r1sA1 LEU 73 H -0.03 0.58 -0.17 -0.55 8.37 8.20 1r1sA1 LEU 73 HA -0.01 0.02 0.51 -0.75 4.35 4.11 1r1sA1 LEU 73 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 1r1sA1 LEU 73 HB3 0.01 0.11 0.11 -0.04 1.64 1.84 1r1sA1 LEU 73 HG 0.01 0.02 -0.37 -0.04 1.64 1.25 1r1sA1 LEU 73 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 1r1sA1 LEU 73 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1r1sA1 LEU 74 H 0.01 0.56 -0.10 -0.55 8.37 8.30 1r1sA1 LEU 74 HA 0.02 0.04 0.12 -0.75 4.35 3.78 1r1sA1 LEU 74 HB2 0.02 0.08 -0.02 -0.04 1.64 1.68 1r1sA1 LEU 74 HB3 0.05 -0.02 -0.11 -0.04 1.64 1.53 1r1sA1 LEU 74 HG 0.03 -0.02 -0.13 -0.04 1.64 1.48 1r1sA1 LEU 74 HD13 0.06 -0.03 -0.29 -0.04 0.93 0.63 1r1sA1 LEU 74 HD23 0.08 0.02 -0.34 -0.04 0.89 0.60 1r1sA1 MET 75 H 0.00 0.57 -0.21 -0.55 8.47 8.28 1r1sA1 MET 75 HA 0.01 0.09 0.66 -0.75 4.52 4.52 1r1sA1 MET 75 HB2 -0.00 0.08 0.04 -0.04 2.15 2.23 1r1sA1 MET 75 HB3 0.00 -0.04 -0.02 -0.04 2.03 1.92 1r1sA1 MET 75 HG2 0.00 0.09 -0.07 -0.04 2.63 2.61 1r1sA1 MET 75 HG3 0.01 -0.08 -0.06 -0.04 2.56 2.38 1r1sA1 MET 75 HE3 0.01 0.00 -0.06 -0.04 2.10 2.01 1r1sA1 GLY 76 H -0.01 0.43 -0.44 -0.55 8.43 7.86 1r1sA1 GLY 76 HA2 -0.02 0.05 0.65 -0.51 4.01 4.17 1r1sA1 GLY 76 HA3 -0.03 -0.04 0.30 -0.51 4.01 3.73 1r1sA1 LYS 77 H -0.02 0.48 -0.43 -0.55 8.42 7.89 1r1sA1 LYS 77 HA -0.19 0.07 0.69 -0.75 4.32 4.14 1r1sA1 LYS 77 HB2 -0.01 0.07 0.04 -0.04 1.87 1.93 1r1sA1 LYS 77 HB3 -0.47 -0.14 0.17 -0.04 1.79 1.31 1r1sA1 LYS 77 HG2 -0.15 0.09 -0.21 -0.04 1.46 1.14 1r1sA1 LYS 77 HG3 -0.05 0.06 -0.19 -0.04 1.46 1.24 1r1sA1 LYS 77 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 1r1sA1 LYS 77 HD3 -0.34 -0.04 0.00 -0.04 1.68 1.27 1r1sA1 LYS 77 HE2 -0.06 0.01 -0.06 -0.04 2.99 2.83 1r1sA1 LYS 77 HE3 -0.02 0.00 -0.14 -0.04 2.99 2.79 1r1sA1 ASP 78 H -0.19 0.04 0.13 -0.55 8.40 7.84 1r1sA1 ASP 78 HA 0.05 0.12 0.51 -0.75 4.63 4.56 1r1sA1 ASP 78 HB2 0.12 -0.04 0.11 -0.04 2.71 2.87 1r1sA1 ASP 78 HB3 0.14 0.04 0.09 -0.04 2.70 2.93 1r1sA1 ILE 79 H 0.10 0.08 0.12 -0.55 8.25 8.00 1r1sA1 ILE 79 HA 0.14 0.20 0.42 -0.75 4.18 4.18 1r1sA1 ILE 79 HB 0.08 0.02 0.07 -0.04 1.89 2.02 1r1sA1 ILE 79 HG12 0.07 0.05 -0.08 -0.04 1.49 1.49 1r1sA1 ILE 79 HG13 0.07 -0.06 0.01 -0.04 1.21 1.19 1r1sA1 ILE 79 HG23 0.09 -0.01 0.01 -0.04 0.93 0.97 1r1sA1 ILE 79 HD13 0.04 -0.00 0.03 -0.04 0.88 0.91 1r1sA1 GLY 80 H 0.14 0.55 0.32 -0.55 8.43 8.90 1r1sA1 GLY 80 HA2 0.05 -0.09 0.24 -0.51 4.01 3.71 1r1sA1 GLY 80 HA3 0.06 0.24 0.60 -0.51 4.01 4.40 1r1sA1 PHE 81 H 0.35 0.43 -0.29 -0.55 8.34 8.27 1r1sA1 PHE 81 HA 0.10 0.28 0.75 -0.75 4.62 5.00 1r1sA1 PHE 81 HB2 0.03 0.16 0.12 -0.04 3.15 3.42 1r1sA1 PHE 81 HB3 -0.01 -0.04 0.07 -0.04 3.06 3.04 1r1sA1 PHE 81 HD2 0.01 0.08 -0.00 -0.04 7.28 7.32 1r1sA1 PHE 81 HE2 0.04 -0.06 -0.02 -0.04 7.38 7.29 1r1sA1 PHE 81 HZ 0.04 0.03 -0.05 -0.04 7.32 7.30 1r1sA1 PHE 82 H -0.23 0.25 0.30 -0.55 8.34 8.10 1r1sA1 PHE 82 HA 0.01 0.18 1.00 -0.75 4.62 5.06 1r1sA1 PHE 82 HB2 -0.11 0.11 0.13 -0.04 3.15 3.23 1r1sA1 PHE 82 HB3 -0.11 0.08 -0.38 -0.04 3.06 2.61 1r1sA1 PHE 82 HD2 -0.32 0.13 -0.13 -0.04 7.28 6.92 1r1sA1 PHE 82 HE2 -1.07 -0.06 -0.25 -0.04 7.38 5.96 1r1sA1 PHE 82 HZ -1.95 -0.07 -0.14 -0.04 7.32 5.12 1r1sA1 ILE 83 H 0.14 0.44 0.39 -0.55 8.25 8.67 1r1sA1 ILE 83 HA -0.06 0.24 0.62 -0.75 4.18 4.22 1r1sA1 ILE 83 HB -0.03 0.08 0.19 -0.04 1.89 2.09 1r1sA1 ILE 83 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.39 1r1sA1 ILE 83 HG13 0.07 -0.04 0.06 -0.04 1.21 1.25 1r1sA1 ILE 83 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1r1sA1 ILE 83 HD13 0.05 -0.01 -0.39 -0.04 0.88 0.48 1r1sA1 ILE 84 H 0.18 0.62 0.41 -0.55 8.25 8.91 1r1sA1 ILE 84 HA 0.11 0.30 0.97 -0.75 4.18 4.81 1r1sA1 ILE 84 HB 0.33 -0.08 0.09 -0.04 1.89 2.19 1r1sA1 ILE 84 HG12 0.19 0.13 -0.26 -0.04 1.49 1.50 1r1sA1 ILE 84 HG13 0.41 -0.00 -0.24 -0.04 1.21 1.33 1r1sA1 ILE 84 HG23 0.17 0.00 -0.09 -0.04 0.93 0.97 1r1sA1 ILE 84 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.87 1r1sA1 ARG 85 H 0.03 0.60 0.33 -0.55 8.46 8.87 1r1sA1 ARG 85 HA -0.20 0.15 0.60 -0.75 4.34 4.13 1r1sA1 ARG 85 HB2 -0.08 0.26 0.05 -0.04 1.90 2.08 1r1sA1 ARG 85 HB3 -0.03 -0.05 -0.11 -0.04 1.80 1.56 1r1sA1 ARG 85 HG2 0.01 -0.04 -0.14 -0.04 1.67 1.46 1r1sA1 ARG 85 HG3 -0.06 -0.01 -0.28 -0.04 1.67 1.28 1r1sA1 ARG 85 HD2 -0.04 0.12 -0.33 -0.04 3.22 2.92 1r1sA1 ARG 85 HD3 0.01 -0.03 -0.29 -0.04 3.22 2.87 1r1sA1 ALA 86 H -0.22 0.37 0.23 -0.55 8.40 8.23 1r1sA1 ALA 86 HA -1.08 0.08 0.86 -0.75 4.34 3.45 1r1sA1 ALA 86 HB3 -0.39 0.03 0.22 -0.04 1.41 1.22 1r1sA1 SER 87 H -0.36 0.42 0.07 -0.55 8.46 8.04 1r1sA1 SER 87 HA -0.13 -0.07 0.43 -0.75 4.49 3.97 1r1sA1 SER 87 HB2 -0.10 -0.02 -0.32 -0.04 3.95 3.46 1r1sA1 SER 87 HB3 -0.15 0.24 -0.11 -0.04 3.93 3.86 1r1sA1 GLN 88 H -0.11 -0.00 0.10 -0.55 8.47 7.91 1r1sA1 GLN 88 HA -0.09 0.25 0.61 -0.75 4.36 4.37 1r1sA1 GLN 88 HB2 -0.08 0.08 0.07 -0.04 2.15 2.18 1r1sA1 GLN 88 HB3 -0.08 -0.12 0.17 -0.04 2.02 1.95 1r1sA1 GLN 88 HG2 -0.05 0.05 -0.10 -0.04 2.40 2.26 1r1sA1 GLN 88 HG3 -0.05 0.08 0.03 -0.04 2.39 2.41 1r1sA1 GLN 88 HE21 -0.01 -0.08 0.04 -0.04 6.97 6.89 1r1sA1 GLN 88 HE22 -0.02 0.09 0.02 -0.04 7.69 7.73 1r1sA1 SER 89 H -0.09 -0.04 0.06 -0.55 8.46 7.84 1r1sA1 SER 89 HA -0.05 0.14 0.27 -0.75 4.49 4.09 1r1sA1 SER 89 HB2 -0.05 0.07 0.06 -0.04 3.95 3.98 1r1sA1 SER 89 HB3 -0.06 -0.03 0.06 -0.04 3.93 3.86 1r1sA1 SER 90 H -0.08 -0.06 -0.38 -0.55 8.46 7.40 1r1sA1 SER 90 HA -0.05 0.30 0.73 -0.75 4.49 4.72 1r1sA1 SER 90 HB2 -0.06 -0.11 0.08 -0.04 3.95 3.82 1r1sA1 SER 90 HB3 -0.04 0.09 -0.06 -0.04 3.93 3.87 1r1sA1 PRO 91 HA -0.09 0.09 0.37 -0.51 4.44 4.30 1r1sA1 PRO 91 HB2 -0.03 0.00 0.05 -0.04 2.28 2.26 1r1sA1 PRO 91 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 1r1sA1 PRO 91 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 1r1sA1 PRO 91 HG3 -0.05 0.13 -0.00 -0.04 2.03 2.06 1r1sA1 PRO 91 HD2 -0.04 0.09 0.08 -0.04 3.68 3.77 1r1sA1 PRO 91 HD3 -0.05 0.22 -0.36 -0.04 3.65 3.42 1r1sA1 GLY 92 H -0.11 0.15 0.19 -0.55 8.43 8.11 1r1sA1 GLY 92 HA2 -0.03 -0.03 0.44 -0.51 4.01 3.88 1r1sA1 GLY 92 HA3 -0.01 0.13 0.83 -0.51 4.01 4.45 1r1sA1 ASP 93 H -0.08 0.56 -0.16 -0.55 8.40 8.17 1r1sA1 ASP 93 HA 0.06 0.15 0.87 -0.75 4.63 4.96 1r1sA1 ASP 93 HB2 -0.07 0.13 0.12 -0.04 2.71 2.85 1r1sA1 ASP 93 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.72 1r1sA1 PHE 94 H 0.20 0.28 0.29 -0.55 8.34 8.56 1r1sA1 PHE 94 HA -0.02 0.07 0.97 -0.75 4.62 4.89 1r1sA1 PHE 94 HB2 0.08 -0.01 0.08 -0.04 3.15 3.26 1r1sA1 PHE 94 HB3 0.05 0.02 0.01 -0.04 3.06 3.11 1r1sA1 PHE 94 HD2 -0.02 0.03 -0.27 -0.04 7.28 6.98 1r1sA1 PHE 94 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 1r1sA1 PHE 94 HZ 0.16 -0.02 -0.02 -0.04 7.32 7.40 1r1sA1 SER 95 H 0.09 0.74 0.29 -0.55 8.46 9.02 1r1sA1 SER 95 HA 0.06 0.25 0.96 -0.75 4.49 5.00 1r1sA1 SER 95 HB2 -0.02 0.03 -0.05 -0.04 3.95 3.87 1r1sA1 SER 95 HB3 0.03 0.01 -0.09 -0.04 3.93 3.83 1r1sA1 ILE 96 H 0.12 0.58 0.35 -0.55 8.25 8.74 1r1sA1 ILE 96 HA 0.12 0.31 0.95 -0.75 4.18 4.81 1r1sA1 ILE 96 HB 0.06 -0.06 0.13 -0.04 1.89 1.99 1r1sA1 ILE 96 HG12 0.03 0.03 -0.04 -0.04 1.49 1.47 1r1sA1 ILE 96 HG13 0.05 -0.07 -0.16 -0.04 1.21 0.98 1r1sA1 ILE 96 HG23 -0.07 0.03 -0.16 -0.04 0.93 0.68 1r1sA1 ILE 96 HD13 -0.14 -0.00 -0.11 -0.04 0.88 0.59 1r1sA1 SER 97 H 0.16 0.50 0.25 -0.55 8.46 8.82 1r1sA1 SER 97 HA 0.13 0.20 0.84 -0.75 4.49 4.91 1r1sA1 SER 97 HB2 0.12 -0.02 0.01 -0.04 3.95 4.03 1r1sA1 SER 97 HB3 0.08 0.03 -0.11 -0.04 3.93 3.89 1r1sA1 VAL 98 H -0.01 0.55 0.32 -0.55 8.24 8.55 1r1sA1 VAL 98 HA 0.17 0.36 1.33 -0.75 4.13 5.24 1r1sA1 VAL 98 HB 0.41 -0.09 -0.10 -0.04 2.12 2.30 1r1sA1 VAL 98 HG13 0.16 0.06 -0.31 -0.04 0.97 0.84 1r1sA1 VAL 98 HG23 0.06 -0.00 -0.36 -0.04 0.95 0.61 1r1sA1 ARG 99 H 0.17 0.80 0.23 -0.55 8.46 9.11 1r1sA1 ARG 99 HA 0.06 0.02 0.27 -0.75 4.34 3.93 1r1sA1 ARG 99 HB2 0.11 -0.00 -0.04 -0.04 1.90 1.92 1r1sA1 ARG 99 HB3 0.17 -0.09 0.17 -0.04 1.80 2.01 1r1sA1 ARG 99 HG2 0.09 0.09 -0.53 -0.04 1.67 1.29 1r1sA1 ARG 99 HG3 0.11 0.02 -0.40 -0.04 1.67 1.36 1r1sA1 ARG 99 HD2 0.05 0.08 -0.12 -0.04 3.22 3.19 1r1sA1 ARG 99 HD3 0.04 -0.17 -0.32 -0.04 3.22 2.73 1r1sA1 HIS 100 H 0.09 0.78 0.39 -0.55 8.41 9.13 1r1sA1 HIS 100 HA 0.04 0.14 0.77 -0.75 4.63 4.82 1r1sA1 HIS 100 HB2 0.01 -0.05 -0.00 -0.04 3.26 3.18 1r1sA1 HIS 100 HB3 0.02 -0.17 0.17 -0.04 3.20 3.18 1r1sA1 HIS 100 HD2 0.02 -0.03 -0.08 -0.04 6.97 6.83 1r1sA1 HIS 100 HE1 0.32 0.04 -0.21 -0.04 7.75 7.86 1r1sA1 GLU 101 H 0.14 0.08 0.15 -0.55 8.60 8.42 1r1sA1 GLU 101 HA 0.07 0.13 0.10 -0.75 4.29 3.83 1r1sA1 GLU 101 HB2 0.05 -0.03 0.14 -0.04 2.09 2.21 1r1sA1 GLU 101 HB3 0.04 -0.02 0.02 -0.04 1.99 2.00 1r1sA1 GLU 101 HG2 0.04 0.06 0.03 -0.04 2.34 2.42 1r1sA1 GLU 101 HG3 0.04 0.01 0.04 -0.04 2.34 2.38 1r1sA1 ASP 102 H 0.06 -0.04 0.06 -0.55 8.40 7.93 1r1sA1 ASP 102 HA 0.03 0.26 0.88 -0.75 4.63 5.04 1r1sA1 ASP 102 HB2 0.03 -0.05 0.01 -0.04 2.71 2.66 1r1sA1 ASP 102 HB3 0.02 0.03 0.13 -0.04 2.70 2.84 1r1sA1 ASP 103 H 0.05 0.07 -0.32 -0.55 8.40 7.64 1r1sA1 ASP 103 HA -0.01 0.20 0.42 -0.75 4.63 4.48 1r1sA1 ASP 103 HB2 -0.04 -0.03 0.14 -0.04 2.71 2.73 1r1sA1 ASP 103 HB3 -0.01 0.18 -0.27 -0.04 2.70 2.56 1r1sA1 VAL 104 H -0.10 0.22 0.11 -0.55 8.24 7.92 1r1sA1 VAL 104 HA -0.18 0.28 0.85 -0.75 4.13 4.32 1r1sA1 VAL 104 HB -0.10 -0.07 0.07 -0.04 2.12 1.97 1r1sA1 VAL 104 HG13 -0.18 0.00 -0.29 -0.04 0.97 0.46 1r1sA1 VAL 104 HG23 -0.02 0.02 -0.31 -0.04 0.95 0.60 1r1sA1 GLN 105 H -0.54 0.56 0.25 -0.55 8.47 8.20 1r1sA1 GLN 105 HA -0.45 0.20 0.99 -0.75 4.36 4.36 1r1sA1 GLN 105 HB2 -0.55 0.04 -0.10 -0.04 2.15 1.50 1r1sA1 GLN 105 HB3 -0.40 -0.01 0.08 -0.04 2.02 1.65 1r1sA1 GLN 105 HG2 -1.19 -0.05 -0.22 -0.04 2.40 0.90 1r1sA1 GLN 105 HG3 -0.30 -0.01 -0.09 -0.04 2.39 1.95 1r1sA1 GLN 105 HE21 -0.04 0.03 -0.09 -0.04 6.97 6.83 1r1sA1 GLN 105 HE22 0.04 -0.05 -0.11 -0.04 7.69 7.53 1r1sA1 HIS 106 H -0.33 0.21 0.19 -0.55 8.41 7.94 1r1sA1 HIS 106 HA -0.02 0.30 0.88 -0.75 4.63 5.03 1r1sA1 HIS 106 HB2 -0.14 -0.02 0.09 -0.04 3.26 3.15 1r1sA1 HIS 106 HB3 -0.07 -0.01 -0.05 -0.04 3.20 3.02 1r1sA1 HIS 106 HD2 -0.08 0.01 -0.03 -0.04 6.97 6.84 1r1sA1 HIS 106 HE1 -0.01 0.02 -0.11 -0.04 7.75 7.61 1r1sA1 PHE 107 H 0.23 0.57 0.36 -0.55 8.34 8.95 1r1sA1 PHE 107 HA -0.09 0.17 1.01 -0.75 4.62 4.96 1r1sA1 PHE 107 HB2 -0.10 -0.04 0.07 -0.04 3.15 3.03 1r1sA1 PHE 107 HB3 -0.22 0.06 -0.02 -0.04 3.06 2.84 1r1sA1 PHE 107 HD2 -0.07 0.11 -0.03 -0.04 7.28 7.25 1r1sA1 PHE 107 HE2 0.30 0.02 -0.12 -0.04 7.38 7.54 1r1sA1 PHE 107 HZ 0.26 -0.10 -0.21 -0.04 7.32 7.23 1r1sA1 LYS 108 H -0.08 0.21 0.20 -0.55 8.42 8.20 1r1sA1 LYS 108 HA -0.02 0.10 0.61 -0.75 4.32 4.26 1r1sA1 LYS 108 HB2 -0.07 -0.06 0.02 -0.04 1.87 1.72 1r1sA1 LYS 108 HB3 -0.11 0.02 0.13 -0.04 1.79 1.79 1r1sA1 LYS 108 HG2 -0.11 0.05 -0.27 -0.04 1.46 1.09 1r1sA1 LYS 108 HG3 -0.05 0.06 0.05 -0.04 1.46 1.48 1r1sA1 LYS 108 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1r1sA1 LYS 108 HD3 -0.06 0.04 -0.03 -0.04 1.68 1.59 1r1sA1 LYS 108 HE2 -0.06 -0.06 -0.05 -0.04 2.99 2.78 1r1sA1 LYS 108 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1r1sA1 VAL 109 H 0.01 0.51 0.40 -0.55 8.24 8.61 1r1sA1 VAL 109 HA -0.07 0.08 0.59 -0.75 4.13 3.97 1r1sA1 VAL 109 HB 0.14 -0.04 0.16 -0.04 2.12 2.33 1r1sA1 VAL 109 HG13 0.17 0.00 -0.08 -0.04 0.97 1.01 1r1sA1 VAL 109 HG23 0.09 -0.01 -0.14 -0.04 0.95 0.85 1r1sA1 MET 110 H -0.34 0.55 0.44 -0.55 8.47 8.56 1r1sA1 MET 110 HA -0.33 0.07 0.73 -0.75 4.52 4.24 1r1sA1 MET 110 HB2 -2.00 0.04 0.03 -0.04 2.15 0.19 1r1sA1 MET 110 HB3 -1.18 -0.02 0.01 -0.04 2.03 0.80 1r1sA1 MET 110 HG2 -0.43 0.16 0.09 -0.04 2.63 2.41 1r1sA1 MET 110 HG3 -0.38 -0.01 -0.06 -0.04 2.56 2.07 1r1sA1 MET 110 HE3 -0.15 0.00 0.02 -0.04 2.10 1.93 1r1sA1 ARG 111 H -0.18 0.20 0.20 -0.55 8.46 8.12 1r1sA1 ARG 111 HA -0.04 0.32 0.80 -0.75 4.34 4.67 1r1sA1 ARG 111 HB2 -0.07 -0.05 0.04 -0.04 1.90 1.77 1r1sA1 ARG 111 HB3 -0.11 0.07 0.10 -0.04 1.80 1.81 1r1sA1 ARG 111 HG2 -0.14 -0.06 -0.42 -0.04 1.67 1.01 1r1sA1 ARG 111 HG3 -0.14 -0.01 -0.06 -0.04 1.67 1.42 1r1sA1 ARG 111 HD2 -0.33 0.18 0.17 -0.04 3.22 3.20 1r1sA1 ARG 111 HD3 -0.42 -0.13 -0.12 -0.04 3.22 2.52 1r1sA1 ASP 112 H 0.10 0.26 0.08 -0.55 8.40 8.30 1r1sA1 ASP 112 HA 0.09 0.26 0.59 -0.75 4.63 4.82 1r1sA1 ASP 112 HB2 0.04 -0.10 0.17 -0.04 2.71 2.78 1r1sA1 ASP 112 HB3 0.15 0.13 -0.01 -0.04 2.70 2.92 1r1sA1 THR 113 H 0.02 0.17 0.14 -0.55 8.28 8.06 1r1sA1 THR 113 HA 0.01 0.17 0.32 -0.75 4.39 4.14 1r1sA1 THR 113 HB 0.01 0.06 0.12 -0.04 4.32 4.47 1r1sA1 THR 113 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 1r1sA1 LYS 114 H 0.01 0.01 -0.17 -0.55 8.42 7.72 1r1sA1 LYS 114 HA 0.01 0.17 0.56 -0.75 4.32 4.30 1r1sA1 LYS 114 HB2 0.00 -0.07 0.04 -0.04 1.87 1.80 1r1sA1 LYS 114 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1r1sA1 LYS 114 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 1r1sA1 LYS 114 HG3 0.00 0.05 0.01 -0.04 1.46 1.49 1r1sA1 LYS 114 HD2 0.00 0.05 -0.36 -0.04 1.69 1.35 1r1sA1 LYS 114 HD3 0.00 -0.10 -0.02 -0.04 1.68 1.52 1r1sA1 LYS 114 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.95 1r1sA1 LYS 114 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1r1sA1 GLY 115 H -0.00 0.44 -0.48 -0.55 8.43 7.84 1r1sA1 GLY 115 HA2 -0.07 0.07 0.29 -0.51 4.01 3.79 1r1sA1 GLY 115 HA3 -0.01 0.12 0.50 -0.51 4.01 4.11 1r1sA1 ASN 116 H 0.03 -0.12 -0.28 -0.55 8.53 7.61 1r1sA1 ASN 116 HA 0.17 0.25 0.64 -0.75 4.76 5.06 1r1sA1 ASN 116 HB2 0.09 -0.11 -0.05 -0.04 2.88 2.77 1r1sA1 ASN 116 HB3 0.13 -0.01 0.03 -0.04 2.79 2.90 1r1sA1 ASN 116 HD21 -0.01 0.04 -0.10 -0.04 7.03 6.92 1r1sA1 ASN 116 HD22 0.00 -0.10 -0.08 -0.04 7.74 7.52 1r1sA1 TYR 117 H 0.42 0.68 0.31 -0.55 8.29 9.14 1r1sA1 TYR 117 HA 0.10 0.37 0.86 -0.75 4.56 5.13 1r1sA1 TYR 117 HB2 0.19 -0.05 -0.06 -0.04 3.06 3.10 1r1sA1 TYR 117 HB3 0.10 -0.02 -0.08 -0.04 2.98 2.94 1r1sA1 TYR 117 HD2 0.05 0.08 -0.19 -0.04 7.15 7.05 1r1sA1 TYR 117 HE2 -0.02 0.10 0.02 -0.04 6.85 6.91 1r1sA1 PHE 118 H -0.06 0.68 0.26 -0.55 8.34 8.67 1r1sA1 PHE 118 HA 0.31 0.09 0.57 -0.75 4.62 4.84 1r1sA1 PHE 118 HB2 0.11 0.04 -0.22 -0.04 3.15 3.03 1r1sA1 PHE 118 HB3 0.06 -0.03 -0.41 -0.04 3.06 2.64 1r1sA1 PHE 118 HD2 0.03 -0.02 -0.56 -0.04 7.28 6.70 1r1sA1 PHE 118 HE2 -0.00 0.01 -0.40 -0.04 7.38 6.95 1r1sA1 PHE 118 HZ -0.00 0.01 -0.15 -0.04 7.32 7.14 1r1sA1 LEU 119 H 0.33 0.05 0.10 -0.55 8.37 8.30 1r1sA1 LEU 119 HA -0.26 0.27 0.99 -0.75 4.35 4.59 1r1sA1 LEU 119 HB2 -0.25 -0.02 0.04 -0.04 1.64 1.36 1r1sA1 LEU 119 HB3 -0.65 0.02 0.06 -0.04 1.64 1.03 1r1sA1 LEU 119 HG -0.05 -0.07 -0.15 -0.04 1.64 1.33 1r1sA1 LEU 119 HD13 -0.62 0.01 -0.05 -0.04 0.93 0.22 1r1sA1 LEU 119 HD23 -0.14 0.01 -0.16 -0.04 0.89 0.56 1r1sA1 TRP 120 H 0.42 -0.05 -0.12 -0.55 7.97 7.68 1r1sA1 TRP 120 HA 0.18 0.19 0.74 -0.75 4.62 4.97 1r1sA1 TRP 120 HB2 0.26 -0.16 0.18 -0.04 3.23 3.48 1r1sA1 TRP 120 HB3 0.16 0.03 0.10 -0.04 3.23 3.48 1r1sA1 TRP 120 HD1 0.06 -0.02 -0.03 -0.04 7.22 7.19 1r1sA1 TRP 120 HE1 -0.16 0.34 0.09 -0.04 10.20 10.43 1r1sA1 TRP 120 HE3 0.10 -0.02 0.05 -0.04 7.59 7.69 1r1sA1 TRP 120 HZ2 0.33 -0.02 0.08 -0.04 7.44 7.79 1r1sA1 TRP 120 HZ3 0.07 -0.02 0.04 -0.04 7.13 7.18 1r1sA1 TRP 120 HH2 0.08 -0.04 0.05 -0.04 7.19 7.24 1r1sA1 THR 121 H 0.45 0.03 0.17 -0.55 8.28 8.38 1r1sA1 THR 121 HA 0.11 0.24 0.71 -0.75 4.39 4.70 1r1sA1 THR 121 HB 0.19 -0.05 0.13 -0.04 4.32 4.56 1r1sA1 THR 121 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 1r1sA1 GLU 122 H 0.15 -0.02 0.17 -0.55 8.60 8.37 1r1sA1 GLU 122 HA -0.17 0.06 0.44 -0.75 4.29 3.87 1r1sA1 GLU 122 HB2 0.03 -0.08 0.17 -0.04 2.09 2.16 1r1sA1 GLU 122 HB3 -0.34 0.04 -0.14 -0.04 1.99 1.50 1r1sA1 GLU 122 HG2 -0.10 0.02 0.01 -0.04 2.34 2.23 1r1sA1 GLU 122 HG3 -0.53 0.08 -0.03 -0.04 2.34 1.82 1r1sA1 LYS 123 H -0.46 0.16 0.21 -0.55 8.42 7.78 1r1sA1 LYS 123 HA -0.10 0.26 0.55 -0.75 4.32 4.28 1r1sA1 LYS 123 HB2 -0.22 -0.04 0.06 -0.04 1.87 1.63 1r1sA1 LYS 123 HB3 -0.12 -0.03 -0.06 -0.04 1.79 1.54 1r1sA1 LYS 123 HG2 -0.15 0.04 -0.28 -0.04 1.46 1.03 1r1sA1 LYS 123 HG3 -0.33 0.14 -0.20 -0.04 1.46 1.02 1r1sA1 LYS 123 HD2 -0.18 -0.02 -0.07 -0.04 1.69 1.38 1r1sA1 LYS 123 HD3 -0.11 -0.09 -0.13 -0.04 1.68 1.30 1r1sA1 LYS 123 HE2 -1.01 0.05 -0.18 -0.04 2.99 1.80 1r1sA1 LYS 123 HE3 -0.42 0.05 -0.07 -0.04 2.99 2.51 1r1sA1 PHE 124 H 0.14 0.53 0.32 -0.55 8.34 8.78 1r1sA1 PHE 124 HA 0.01 0.20 0.81 -0.75 4.62 4.88 1r1sA1 PHE 124 HB2 0.08 0.04 0.03 -0.04 3.15 3.26 1r1sA1 PHE 124 HB3 -0.00 -0.09 -0.01 -0.04 3.06 2.92 1r1sA1 PHE 124 HD2 -0.01 0.03 -0.08 -0.04 7.28 7.18 1r1sA1 PHE 124 HE2 -0.29 -0.01 -0.10 -0.04 7.38 6.94 1r1sA1 PHE 124 HZ -1.82 -0.04 -0.12 -0.04 7.32 5.30 1r1sA1 PRO 125 HA 0.18 0.17 0.61 -0.51 4.44 4.90 1r1sA1 PRO 125 HB2 0.08 0.05 0.08 -0.04 2.28 2.45 1r1sA1 PRO 125 HB3 0.07 0.04 0.08 -0.04 2.02 2.17 1r1sA1 PRO 125 HG2 0.08 -0.00 0.08 -0.04 2.03 2.15 1r1sA1 PRO 125 HG3 0.05 0.06 0.07 -0.04 2.03 2.18 1r1sA1 PRO 125 HD2 0.16 0.08 0.24 -0.04 3.68 4.12 1r1sA1 PRO 125 HD3 0.04 0.17 0.12 -0.04 3.65 3.94 1r1sA1 SER 126 H 0.11 0.16 -0.13 -0.55 8.46 8.04 1r1sA1 SER 126 HA -0.24 0.27 0.76 -0.75 4.49 4.53 1r1sA1 SER 126 HB2 -0.11 0.00 0.09 -0.04 3.95 3.89 1r1sA1 SER 126 HB3 -0.00 0.16 -0.21 -0.04 3.93 3.83 1r1sA1 LEU 127 H -1.14 0.27 0.11 -0.55 8.37 7.06 1r1sA1 LEU 127 HA -0.37 0.11 0.54 -0.75 4.35 3.87 1r1sA1 LEU 127 HB2 -0.53 0.07 0.15 -0.04 1.64 1.29 1r1sA1 LEU 127 HB3 -0.11 -0.00 0.07 -0.04 1.64 1.56 1r1sA1 LEU 127 HG 0.12 -0.00 -0.07 -0.04 1.64 1.65 1r1sA1 LEU 127 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1r1sA1 LEU 127 HD23 0.08 0.02 -0.04 -0.04 0.89 0.92 1r1sA1 ASN 128 H -0.07 0.17 -0.09 -0.55 8.53 8.00 1r1sA1 ASN 128 HA 0.16 0.10 0.29 -0.75 4.76 4.55 1r1sA1 ASN 128 HB2 0.06 0.04 0.08 -0.04 2.88 3.02 1r1sA1 ASN 128 HB3 0.03 0.02 -0.01 -0.04 2.79 2.79 1r1sA1 ASN 128 HD21 0.09 0.03 -0.04 -0.04 7.03 7.07 1r1sA1 ASN 128 HD22 0.05 0.02 -0.07 -0.04 7.74 7.69 1r1sA1 LYS 129 H -0.05 0.13 -0.38 -0.55 8.42 7.56 1r1sA1 LYS 129 HA -0.02 0.09 0.37 -0.75 4.32 4.01 1r1sA1 LYS 129 HB2 0.07 -0.02 0.13 -0.04 1.87 2.01 1r1sA1 LYS 129 HB3 0.16 0.05 0.04 -0.04 1.79 2.01 1r1sA1 LYS 129 HG2 0.06 0.05 0.02 -0.04 1.46 1.56 1r1sA1 LYS 129 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.36 1r1sA1 LYS 129 HD2 0.06 -0.04 0.01 -0.04 1.69 1.68 1r1sA1 LYS 129 HD3 0.12 0.01 0.07 -0.04 1.68 1.84 1r1sA1 LYS 129 HE2 0.06 0.03 0.02 -0.04 2.99 3.06 1r1sA1 LYS 129 HE3 0.05 0.02 0.00 -0.04 2.99 3.02 1r1sA1 LEU 130 H -0.19 0.37 -0.20 -0.55 8.37 7.80 1r1sA1 LEU 130 HA -1.47 0.03 0.35 -0.75 4.35 2.50 1r1sA1 LEU 130 HB2 -0.03 0.02 0.02 -0.04 1.64 1.60 1r1sA1 LEU 130 HB3 -0.12 0.14 0.16 -0.04 1.64 1.77 1r1sA1 LEU 130 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 1r1sA1 LEU 130 HD13 0.28 0.01 -0.26 -0.04 0.93 0.92 1r1sA1 LEU 130 HD23 -0.05 0.00 -0.28 -0.04 0.89 0.52 1r1sA1 VAL 131 H -0.13 0.32 -0.37 -0.55 8.24 7.51 1r1sA1 VAL 131 HA -0.25 0.02 0.09 -0.75 4.13 3.24 1r1sA1 VAL 131 HB 0.02 0.07 0.09 -0.04 2.12 2.26 1r1sA1 VAL 131 HG13 -0.25 -0.01 -0.22 -0.04 0.97 0.45 1r1sA1 VAL 131 HG23 -0.31 0.01 -0.11 -0.04 0.95 0.51 1r1sA1 ASP 132 H -0.09 0.30 -0.38 -0.55 8.40 7.67 1r1sA1 ASP 132 HA -0.02 0.04 0.22 -0.75 4.63 4.13 1r1sA1 ASP 132 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 1r1sA1 ASP 132 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 1r1sA1 TYR 133 H -0.13 0.43 -0.21 -0.55 8.29 7.83 1r1sA1 TYR 133 HA -0.13 0.04 0.47 -0.75 4.56 4.19 1r1sA1 TYR 133 HB2 -0.27 0.02 0.13 -0.04 3.06 2.89 1r1sA1 TYR 133 HB3 -0.72 0.14 0.11 -0.04 2.98 2.48 1r1sA1 TYR 133 HD2 -0.88 0.04 -0.14 -0.04 7.15 6.12 1r1sA1 TYR 133 HE2 -0.16 -0.02 -0.04 -0.04 6.85 6.59 1r1sA1 TYR 134 H -0.03 0.41 -0.36 -0.55 8.29 7.77 1r1sA1 TYR 134 HA -0.09 0.23 0.64 -0.75 4.56 4.58 1r1sA1 TYR 134 HB2 -0.21 0.07 0.10 -0.04 3.06 2.98 1r1sA1 TYR 134 HB3 -0.19 -0.09 0.21 -0.04 2.98 2.87 1r1sA1 TYR 134 HD2 -0.10 0.20 -0.22 -0.04 7.15 6.99 1r1sA1 TYR 134 HE2 0.17 0.02 -0.06 -0.04 6.85 6.94 1r1sA1 ARG 135 H -0.04 0.36 -0.45 -0.55 8.46 7.78 1r1sA1 ARG 135 HA 0.02 0.25 0.75 -0.75 4.34 4.61 1r1sA1 ARG 135 HB2 -0.03 0.23 0.18 -0.04 1.90 2.25 1r1sA1 ARG 135 HB3 -0.02 -0.07 0.08 -0.04 1.80 1.75 1r1sA1 ARG 135 HG2 -0.03 0.10 -0.05 -0.04 1.67 1.65 1r1sA1 ARG 135 HG3 -0.07 0.04 -0.04 -0.04 1.67 1.56 1r1sA1 ARG 135 HD2 0.00 0.06 0.07 -0.04 3.22 3.31 1r1sA1 ARG 135 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 1r1sA1 THR 136 H -0.07 0.26 -0.17 -0.55 8.28 7.75 1r1sA1 THR 136 HA 0.03 0.24 0.89 -0.75 4.39 4.79 1r1sA1 THR 136 HB -0.11 -0.06 0.16 -0.04 4.32 4.28 1r1sA1 THR 136 HG23 -0.10 -0.02 -0.27 -0.04 1.22 0.79 1r1sA1 THR 137 H -0.08 0.31 0.10 -0.55 8.28 8.07 1r1sA1 THR 137 HA 0.05 0.06 0.64 -0.75 4.39 4.39 1r1sA1 THR 137 HB -1.01 0.16 0.07 -0.04 4.32 3.50 1r1sA1 THR 137 HG23 -0.14 -0.00 -0.06 -0.04 1.22 0.98 1r1sA1 SER 138 H -0.17 0.10 0.04 -0.55 8.46 7.88 1r1sA1 SER 138 HA -0.93 0.17 0.37 -0.75 4.49 3.34 1r1sA1 SER 138 HB2 -1.14 -0.06 0.11 -0.04 3.95 2.83 1r1sA1 SER 138 HB3 -0.36 0.03 0.17 -0.04 3.93 3.72 1r1sA1 ILE 139 H -0.33 0.61 0.42 -0.55 8.25 8.40 1r1sA1 ILE 139 HA -0.34 0.07 0.67 -0.75 4.18 3.82 1r1sA1 ILE 139 HB -0.42 0.06 0.18 -0.04 1.89 1.67 1r1sA1 ILE 139 HG12 -1.45 -0.05 -0.05 -0.04 1.49 -0.10 1r1sA1 ILE 139 HG13 -1.03 -0.03 0.09 -0.04 1.21 0.19 1r1sA1 ILE 139 HG23 -0.35 0.06 -0.08 -0.04 0.93 0.52 1r1sA1 ILE 139 HD13 -0.67 -0.00 -0.06 -0.04 0.88 0.11 1r1sA1 SER 140 H -0.25 0.09 0.00 -0.55 8.46 7.75 1r1sA1 SER 140 HA 0.27 0.13 0.66 -0.75 4.49 4.80 1r1sA1 SER 140 HB2 -0.12 0.04 -0.01 -0.04 3.95 3.82 1r1sA1 SER 140 HB3 -0.20 0.21 0.10 -0.04 3.93 4.00 1r1sA1 LYS 141 H -0.17 0.18 0.12 -0.55 8.42 7.99 1r1sA1 LYS 141 HA -0.29 0.22 0.73 -0.75 4.32 4.24 1r1sA1 LYS 141 HB2 -0.43 -0.01 0.10 -0.04 1.87 1.48 1r1sA1 LYS 141 HB3 -0.34 0.01 0.15 -0.04 1.79 1.57 1r1sA1 LYS 141 HG2 -1.98 0.03 -0.01 -0.04 1.46 -0.54 1r1sA1 LYS 141 HG3 -1.05 -0.01 0.02 -0.04 1.46 0.37 1r1sA1 LYS 141 HD2 -0.43 -0.01 -0.05 -0.04 1.69 1.16 1r1sA1 LYS 141 HD3 -0.56 0.05 -0.63 -0.04 1.68 0.50 1r1sA1 LYS 141 HE2 -1.54 0.06 -0.11 -0.04 2.99 1.36 1r1sA1 LYS 141 HE3 -0.93 -0.07 -0.03 -0.04 2.99 1.92 1r1sA1 GLN 142 H -0.07 -0.08 -0.18 -0.55 8.47 7.60 1r1sA1 GLN 142 HA -0.05 0.26 0.73 -0.75 4.36 4.55 1r1sA1 GLN 142 HB2 0.02 -0.05 0.03 -0.04 2.15 2.11 1r1sA1 GLN 142 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1r1sA1 GLN 142 HG2 -0.03 0.12 -0.27 -0.04 2.40 2.17 1r1sA1 GLN 142 HG3 0.02 -0.05 -0.09 -0.04 2.39 2.22 1r1sA1 GLN 142 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1r1sA1 GLN 142 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 1r1sA1 LYS 143 H -0.08 0.04 -0.00 -0.55 8.42 7.82 1r1sA1 LYS 143 HA -0.05 0.19 0.36 -0.75 4.32 4.07 1r1sA1 LYS 143 HB2 -0.08 -0.05 -0.10 -0.04 1.87 1.60 1r1sA1 LYS 143 HB3 -0.04 -0.02 0.14 -0.04 1.79 1.83 1r1sA1 LYS 143 HG2 -0.01 0.21 0.06 -0.04 1.46 1.68 1r1sA1 LYS 143 HG3 -0.00 -0.12 -0.39 -0.04 1.46 0.91 1r1sA1 LYS 143 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1r1sA1 LYS 143 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1r1sA1 LYS 143 HE2 0.03 0.05 -0.04 -0.04 2.99 2.99 1r1sA1 LYS 143 HE3 0.06 -0.04 -0.07 -0.04 2.99 2.89 1r1sA1 GLN 144 H -0.05 0.18 0.11 -0.55 8.47 8.17 1r1sA1 GLN 144 HA -0.24 0.13 0.66 -0.75 4.36 4.15 1r1sA1 GLN 144 HB2 0.04 -0.01 0.22 -0.04 2.15 2.36 1r1sA1 GLN 144 HB3 0.20 0.05 0.03 -0.04 2.02 2.25 1r1sA1 GLN 144 HG2 -0.02 -0.06 -0.12 -0.04 2.40 2.16 1r1sA1 GLN 144 HG3 0.05 0.02 0.01 -0.04 2.39 2.43 1r1sA1 GLN 144 HE21 0.24 0.01 -0.03 -0.04 6.97 7.15 1r1sA1 GLN 144 HE22 0.27 0.01 -0.02 -0.04 7.69 7.90 1r1sA1 VAL 145 H -0.58 0.18 0.26 -0.55 8.24 7.55 1r1sA1 VAL 145 HA -0.11 0.19 0.72 -0.75 4.13 4.17 1r1sA1 VAL 145 HB -0.34 -0.14 -0.04 -0.04 2.12 1.57 1r1sA1 VAL 145 HG13 -0.11 0.02 -0.39 -0.04 0.97 0.44 1r1sA1 VAL 145 HG23 -0.35 -0.01 -0.28 -0.04 0.95 0.27 1r1sA1 PHE 146 H 0.09 0.24 0.07 -0.55 8.34 8.19 1r1sA1 PHE 146 HA -0.08 0.21 0.45 -0.75 4.62 4.45 1r1sA1 PHE 146 HB2 -0.06 -0.06 0.04 -0.04 3.15 3.03 1r1sA1 PHE 146 HB3 -0.07 0.35 -0.08 -0.04 3.06 3.21 1r1sA1 PHE 146 HD2 -0.07 0.07 -0.43 -0.04 7.28 6.82 1r1sA1 PHE 146 HE2 -0.07 0.00 -0.37 -0.04 7.38 6.90 1r1sA1 PHE 146 HZ -0.06 -0.00 -0.09 -0.04 7.32 7.13 1r1sA1 LEU 147 H -0.08 0.46 0.27 -0.55 8.37 8.47 1r1sA1 LEU 147 HA -0.14 0.25 0.51 -0.75 4.35 4.22 1r1sA1 LEU 147 HB2 -0.30 -0.00 -0.14 -0.04 1.64 1.16 1r1sA1 LEU 147 HB3 -0.82 -0.05 -0.01 -0.04 1.64 0.72 1r1sA1 LEU 147 HG -0.29 0.06 0.09 -0.04 1.64 1.46 1r1sA1 LEU 147 HD13 -0.89 -0.00 -0.04 -0.04 0.93 -0.04 1r1sA1 LEU 147 HD23 -0.37 -0.02 -0.07 -0.04 0.89 0.39 1r1sA1 ARG 148 H -0.05 0.54 0.17 -0.55 8.46 8.57 1r1sA1 ARG 148 HA -0.09 0.02 0.31 -0.75 4.34 3.82 1r1sA1 ARG 148 HB2 -0.15 -0.03 0.13 -0.04 1.90 1.81 1r1sA1 ARG 148 HB3 -0.08 0.17 -0.10 -0.04 1.80 1.74 1r1sA1 ARG 148 HG2 -0.54 -0.08 -0.26 -0.04 1.67 0.76 1r1sA1 ARG 148 HG3 -1.05 -0.04 -0.21 -0.04 1.67 0.32 1r1sA1 ARG 148 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1r1sA1 ARG 148 HD3 0.11 0.40 0.05 -0.04 3.22 3.74 1r1sA1 ASP 149 H -0.07 0.16 -0.01 -0.55 8.40 7.93 1r1sA1 ASP 149 HA -0.41 0.25 0.43 -0.75 4.63 4.15 1r1sA1 ASP 149 HB2 0.26 -0.01 0.09 -0.04 2.71 3.01 1r1sA1 ASP 149 HB3 0.07 0.07 0.01 -0.04 2.70 2.81