============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 5 1.040 -24.318 -19.847 -7.271 -99.200 -91.000 TRP6 5 1.020 -22.863 -20.615 -9.001 -99.200 -91.000 PHE 18 1.000 -29.715 -18.006 -17.715 -99.200 -91.000 HIS 22 0.900 -31.365 -17.382 -21.387 -99.200 -91.000 HIS 35 0.900 -30.929 3.722 -4.430 -99.200 -91.000 TYR 39 0.840 -25.472 -2.933 -12.428 -99.200 -91.000 PHE 43 1.000 -22.068 -12.254 -23.653 -99.200 -91.000 TYR 46 0.840 -10.467 -7.958 -29.471 -99.200 -91.000 HIS 62 0.900 -13.949 -6.178 -1.577 -99.200 -91.000 TRP 63 1.040 -16.577 -7.872 -5.779 -99.200 -91.000 TRP6 63 1.020 -16.634 -5.544 -5.618 -99.200 -91.000 TYR 64 0.840 -22.150 -13.288 1.570 -99.200 -91.000 TYR 66 0.840 -19.356 -2.668 -1.562 -99.200 -91.000 HIS 67 0.900 -23.193 -5.747 -3.170 -99.200 -91.000 TYR 71 0.840 -25.501 -1.117 -0.922 -99.200 -91.000 TRP 72 1.040 -28.463 -6.383 2.284 -99.200 -91.000 TRP6 72 1.020 -30.710 -7.011 2.045 -99.200 -91.000 PHE 81 1.000 -26.397 -10.593 2.685 -99.200 -91.000 TYR 82 0.840 -26.873 -17.118 6.916 -99.200 -91.000 PHE 85 1.000 -29.390 -11.833 -1.311 -99.200 -91.000 HIS 103 0.900 -23.551 2.433 -11.483 -99.200 -91.000 HIS 110 0.900 -15.516 -6.010 -10.556 -99.200 -91.000 PHE 115 1.000 -24.657 -10.819 -2.823 -99.200 -91.000 TYR 120 0.840 -35.715 -14.032 -18.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da5A1 LYS 8 HA 0.03 -0.14 0.23 -0.75 4.32 3.69 3da5A1 LYS 8 HB2 0.03 -0.02 0.04 -0.04 1.87 1.89 3da5A1 LYS 8 HB3 0.05 0.02 -0.07 -0.04 1.79 1.74 3da5A1 LYS 8 HG2 0.05 0.03 0.00 -0.04 1.46 1.51 3da5A1 LYS 8 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 3da5A1 LYS 8 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.68 3da5A1 LYS 8 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 3da5A1 LYS 8 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 3da5A1 LYS 8 HE3 0.05 0.01 -0.04 -0.04 2.99 2.98 3da5A1 LYS 9 H 0.03 0.05 0.08 -0.55 8.42 8.02 3da5A1 LYS 9 HA 0.02 0.02 0.49 -0.75 4.32 4.10 3da5A1 LYS 9 HB2 0.02 -0.02 0.16 -0.04 1.87 1.98 3da5A1 LYS 9 HB3 0.02 0.00 0.02 -0.04 1.79 1.79 3da5A1 LYS 9 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.34 3da5A1 LYS 9 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.39 3da5A1 LYS 9 HD2 -0.01 0.04 0.02 -0.04 1.69 1.69 3da5A1 LYS 9 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3da5A1 LYS 9 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 3da5A1 LYS 9 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3da5A1 THR 10 H 0.05 0.08 0.22 -0.55 8.28 8.08 3da5A1 THR 10 HA 0.08 0.23 0.47 -0.75 4.39 4.42 3da5A1 THR 10 HB 0.15 0.09 0.17 -0.04 4.32 4.69 3da5A1 THR 10 HG23 0.21 0.08 0.01 -0.04 1.22 1.49 3da5A1 LEU 11 H 0.05 0.85 0.42 -0.55 8.37 9.14 3da5A1 LEU 11 HA -0.15 0.05 0.42 -0.75 4.35 3.92 3da5A1 LEU 11 HB2 -0.03 0.05 0.03 -0.04 1.64 1.65 3da5A1 LEU 11 HB3 0.03 0.02 0.16 -0.04 1.64 1.81 3da5A1 LEU 11 HG -0.06 -0.07 -0.14 -0.04 1.64 1.32 3da5A1 LEU 11 HD13 -0.50 0.00 -0.02 -0.04 0.93 0.37 3da5A1 LEU 11 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 3da5A1 TRP 12 H 0.24 0.45 -0.16 -0.55 7.97 7.95 3da5A1 TRP 12 HA -0.09 0.02 0.22 -0.75 4.62 4.01 3da5A1 TRP 12 HB2 -0.07 -0.13 -0.49 -0.04 3.23 2.50 3da5A1 TRP 12 HB3 -0.04 0.11 -0.07 -0.04 3.23 3.19 3da5A1 TRP 12 HD1 -0.04 0.13 -0.04 -0.04 7.22 7.22 3da5A1 TRP 12 HE1 -0.05 0.01 -0.01 -0.04 10.20 10.11 3da5A1 TRP 12 HE3 -0.07 0.03 -0.09 -0.04 7.59 7.42 3da5A1 TRP 12 HZ2 -0.03 0.03 -0.24 -0.04 7.44 7.15 3da5A1 TRP 12 HZ3 -0.04 0.04 -0.28 -0.04 7.13 6.82 3da5A1 TRP 12 HH2 -0.03 0.03 -0.41 -0.04 7.19 6.74 3da5A1 GLU 13 H 0.06 0.17 -0.33 -0.55 8.60 7.96 3da5A1 GLU 13 HA -0.20 0.05 0.52 -0.75 4.29 3.91 3da5A1 GLU 13 HB2 -0.00 0.03 0.15 -0.04 2.09 2.22 3da5A1 GLU 13 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.92 3da5A1 GLU 13 HG2 0.01 -0.05 0.01 -0.04 2.34 2.26 3da5A1 GLU 13 HG3 0.00 0.08 0.06 -0.04 2.34 2.44 3da5A1 LEU 14 H -0.08 0.54 -0.13 -0.55 8.37 8.15 3da5A1 LEU 14 HA -0.08 0.03 0.30 -0.75 4.35 3.85 3da5A1 LEU 14 HB2 -0.24 0.05 0.10 -0.04 1.64 1.51 3da5A1 LEU 14 HB3 -0.13 -0.04 0.04 -0.04 1.64 1.47 3da5A1 LEU 14 HG -0.04 0.21 -0.18 -0.04 1.64 1.59 3da5A1 LEU 14 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3da5A1 LEU 14 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 3da5A1 VAL 15 H -0.20 0.31 -0.42 -0.55 8.24 7.37 3da5A1 VAL 15 HA -0.10 0.21 0.73 -0.75 4.13 4.21 3da5A1 VAL 15 HB -0.06 -0.12 -0.11 -0.04 2.12 1.78 3da5A1 VAL 15 HG13 -0.29 0.02 -0.13 -0.04 0.97 0.53 3da5A1 VAL 15 HG23 -0.12 0.01 -0.08 -0.04 0.95 0.72 3da5A1 GLY 16 H -0.26 0.41 -0.24 -0.55 8.43 7.80 3da5A1 GLY 16 HA2 -0.23 0.08 0.29 -0.51 4.01 3.64 3da5A1 GLY 16 HA3 -0.19 0.04 0.18 -0.51 4.01 3.53 3da5A1 ARG 17 H -0.81 0.46 -0.05 -0.55 8.46 7.51 3da5A1 ARG 17 HA -3.21 -0.04 0.25 -0.75 4.34 0.59 3da5A1 ARG 17 HB2 -0.46 0.13 -0.15 -0.04 1.90 1.37 3da5A1 ARG 17 HB3 -0.62 -0.09 0.11 -0.04 1.80 1.16 3da5A1 ARG 17 HG2 -1.23 0.02 -0.13 -0.04 1.67 0.29 3da5A1 ARG 17 HG3 -0.51 -0.01 -0.19 -0.04 1.67 0.92 3da5A1 ARG 17 HD2 -0.18 0.02 -0.07 -0.04 3.22 2.96 3da5A1 ARG 17 HD3 -0.12 -0.05 -0.03 -0.04 3.22 2.97 3da5A1 ASN 18 H -0.59 0.26 -0.32 -0.55 8.53 7.33 3da5A1 ASN 18 HA -0.06 0.13 0.83 -0.75 4.76 4.91 3da5A1 ASN 18 HB2 -0.13 0.22 -0.04 -0.04 2.88 2.89 3da5A1 ASN 18 HB3 -0.12 0.17 0.09 -0.04 2.79 2.89 3da5A1 ASN 18 HD21 0.00 -0.03 0.05 -0.04 7.03 7.00 3da5A1 ASN 18 HD22 -0.03 0.13 0.05 -0.04 7.74 7.85 3da5A1 LYS 19 H 0.16 0.22 0.15 -0.55 8.42 8.39 3da5A1 LYS 19 HA 0.35 0.14 0.45 -0.75 4.32 4.52 3da5A1 LYS 19 HB2 0.17 0.04 0.13 -0.04 1.87 2.16 3da5A1 LYS 19 HB3 0.25 0.13 0.14 -0.04 1.79 2.26 3da5A1 LYS 19 HG2 0.09 -0.06 -0.00 -0.04 1.46 1.45 3da5A1 LYS 19 HG3 0.08 -0.03 -0.14 -0.04 1.46 1.32 3da5A1 LYS 19 HD2 0.04 -0.04 0.00 -0.04 1.69 1.66 3da5A1 LYS 19 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 3da5A1 LYS 19 HE2 0.13 0.02 0.11 -0.04 2.99 3.21 3da5A1 LYS 19 HE3 0.06 -0.07 0.06 -0.04 2.99 3.00 3da5A1 ASP 20 H 0.07 0.10 -0.01 -0.55 8.40 8.02 3da5A1 ASP 20 HA 0.07 0.12 0.58 -0.75 4.63 4.64 3da5A1 ASP 20 HB2 0.04 -0.02 0.07 -0.04 2.71 2.76 3da5A1 ASP 20 HB3 0.05 0.06 -0.00 -0.04 2.70 2.76 3da5A1 ALA 21 H 0.04 0.06 -0.17 -0.55 8.40 7.78 3da5A1 ALA 21 HA 0.07 0.05 0.52 -0.75 4.34 4.23 3da5A1 ALA 21 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 3da5A1 LEU 22 H 0.12 0.39 -0.30 -0.55 8.37 8.03 3da5A1 LEU 22 HA 0.14 0.05 0.38 -0.75 4.35 4.16 3da5A1 LEU 22 HB2 0.33 0.00 0.04 -0.04 1.64 1.96 3da5A1 LEU 22 HB3 0.23 0.09 0.14 -0.04 1.64 2.06 3da5A1 LEU 22 HG 0.12 -0.01 -0.32 -0.04 1.64 1.39 3da5A1 LEU 22 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 3da5A1 LEU 22 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 3da5A1 ARG 23 H 0.11 0.38 -0.11 -0.55 8.46 8.30 3da5A1 ARG 23 HA 0.08 0.03 0.47 -0.75 4.34 4.16 3da5A1 ARG 23 HB2 0.06 -0.00 0.17 -0.04 1.90 2.08 3da5A1 ARG 23 HB3 0.08 0.12 0.23 -0.04 1.80 2.18 3da5A1 ARG 23 HG2 0.08 0.02 -0.22 -0.04 1.67 1.50 3da5A1 ARG 23 HG3 0.06 -0.02 0.10 -0.04 1.67 1.77 3da5A1 ARG 23 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 3da5A1 ARG 23 HD3 0.03 -0.01 0.04 -0.04 3.22 3.24 3da5A1 ASP 24 H 0.12 0.54 -0.20 -0.55 8.40 8.31 3da5A1 ASP 24 HA 0.10 0.03 0.38 -0.75 4.63 4.39 3da5A1 ASP 24 HB2 0.11 0.11 0.16 -0.04 2.71 3.05 3da5A1 ASP 24 HB3 0.09 -0.02 0.04 -0.04 2.70 2.76 3da5A1 PHE 25 H 0.29 0.39 -0.26 -0.55 8.34 8.21 3da5A1 PHE 25 HA 0.20 0.03 0.45 -0.75 4.62 4.55 3da5A1 PHE 25 HB2 0.11 0.04 0.08 -0.04 3.15 3.33 3da5A1 PHE 25 HB3 0.10 0.06 0.14 -0.04 3.06 3.32 3da5A1 PHE 25 HD2 0.10 0.02 -0.19 -0.04 7.28 7.17 3da5A1 PHE 25 HE2 -0.06 -0.00 -0.08 -0.04 7.38 7.19 3da5A1 PHE 25 HZ -0.20 0.00 -0.06 -0.04 7.32 7.02 3da5A1 LEU 26 H 0.31 0.50 -0.07 -0.55 8.37 8.56 3da5A1 LEU 26 HA 0.23 0.04 0.39 -0.75 4.35 4.26 3da5A1 LEU 26 HB2 0.11 0.06 0.10 -0.04 1.64 1.87 3da5A1 LEU 26 HB3 0.12 -0.02 -0.00 -0.04 1.64 1.70 3da5A1 LEU 26 HG 0.29 0.05 0.02 -0.04 1.64 1.96 3da5A1 LEU 26 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 3da5A1 LEU 26 HD23 0.18 -0.01 -0.09 -0.04 0.89 0.93 3da5A1 LYS 27 H 0.19 0.44 -0.23 -0.55 8.42 8.26 3da5A1 LYS 27 HA 0.25 0.06 0.48 -0.75 4.32 4.35 3da5A1 LYS 27 HB2 0.19 -0.02 0.15 -0.04 1.87 2.15 3da5A1 LYS 27 HB3 0.11 0.04 0.21 -0.04 1.79 2.12 3da5A1 LYS 27 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 3da5A1 LYS 27 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 3da5A1 LYS 27 HD2 0.10 0.10 -0.02 -0.04 1.69 1.83 3da5A1 LYS 27 HD3 0.06 -0.09 -0.02 -0.04 1.68 1.60 3da5A1 LYS 27 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3da5A1 LYS 27 HE3 0.02 0.06 0.03 -0.04 2.99 3.06 3da5A1 GLU 28 H 0.03 0.47 -0.16 -0.55 8.60 8.39 3da5A1 GLU 28 HA -0.11 -0.00 0.27 -0.75 4.29 3.70 3da5A1 GLU 28 HB2 -0.21 0.09 0.20 -0.04 2.09 2.14 3da5A1 GLU 28 HB3 -0.31 -0.08 0.08 -0.04 1.99 1.64 3da5A1 GLU 28 HG2 -0.05 -0.09 0.04 -0.04 2.34 2.20 3da5A1 GLU 28 HG3 0.00 0.16 0.19 -0.04 2.34 2.65 3da5A1 HIS 29 H -0.02 0.35 -0.27 -0.55 8.41 7.92 3da5A1 HIS 29 HA -0.08 0.15 0.61 -0.75 4.63 4.55 3da5A1 HIS 29 HB2 -0.25 0.06 0.05 -0.04 3.26 3.09 3da5A1 HIS 29 HB3 -0.09 -0.13 0.09 -0.04 3.20 3.03 3da5A1 HIS 29 HD2 0.03 -0.02 -0.06 -0.04 6.97 6.88 3da5A1 HIS 29 HE1 -0.35 -0.04 -0.03 -0.04 7.75 7.29 3da5A1 ARG 30 H -0.00 0.38 -0.40 -0.55 8.46 7.89 3da5A1 ARG 30 HA 0.07 -0.05 0.39 -0.75 4.34 4.01 3da5A1 ARG 30 HB2 -0.28 0.11 0.17 -0.04 1.90 1.86 3da5A1 ARG 30 HB3 -0.20 0.03 0.13 -0.04 1.80 1.72 3da5A1 ARG 30 HG2 -0.26 -0.03 -0.32 -0.04 1.67 1.02 3da5A1 ARG 30 HG3 -0.49 -0.05 0.01 -0.04 1.67 1.10 3da5A1 ARG 30 HD2 -1.48 0.03 -0.03 -0.04 3.22 1.70 3da5A1 ARG 30 HD3 -0.46 -0.01 -0.01 -0.04 3.22 2.70 3da5A1 GLY 31 H 0.02 0.13 0.24 -0.55 8.43 8.28 3da5A1 GLY 31 HA2 -0.01 -0.04 0.40 -0.51 4.01 3.85 3da5A1 GLY 31 HA3 -0.03 0.15 0.76 -0.51 4.01 4.38 3da5A1 THR 32 H 0.04 0.54 -0.08 -0.55 8.28 8.24 3da5A1 THR 32 HA 0.05 0.29 1.02 -0.75 4.39 4.99 3da5A1 THR 32 HB 0.11 -0.09 0.15 -0.04 4.32 4.45 3da5A1 THR 32 HG23 0.02 0.00 -0.18 -0.04 1.22 1.02 3da5A1 ILE 33 H 0.05 0.16 0.21 -0.55 8.25 8.13 3da5A1 ILE 33 HA -0.10 0.28 1.02 -0.75 4.18 4.62 3da5A1 ILE 33 HB -0.02 -0.01 0.02 -0.04 1.89 1.84 3da5A1 ILE 33 HG12 -0.09 0.17 -0.05 -0.04 1.49 1.48 3da5A1 ILE 33 HG13 -0.34 -0.05 0.02 -0.04 1.21 0.81 3da5A1 ILE 33 HG23 0.09 0.00 -0.03 -0.04 0.93 0.95 3da5A1 ILE 33 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.86 3da5A1 LEU 34 H -0.08 0.68 0.35 -0.55 8.37 8.78 3da5A1 LEU 34 HA 0.02 0.20 0.64 -0.75 4.35 4.46 3da5A1 LEU 34 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.53 3da5A1 LEU 34 HB3 -0.00 0.02 0.06 -0.04 1.64 1.67 3da5A1 LEU 34 HG 0.00 -0.01 -0.43 -0.04 1.64 1.17 3da5A1 LEU 34 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3da5A1 LEU 34 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 3da5A1 LEU 35 H 0.04 0.66 0.30 -0.55 8.37 8.83 3da5A1 LEU 35 HA 0.01 0.25 0.92 -0.75 4.35 4.77 3da5A1 LEU 35 HB2 0.08 -0.03 -0.00 -0.04 1.64 1.64 3da5A1 LEU 35 HB3 0.05 -0.03 -0.19 -0.04 1.64 1.43 3da5A1 LEU 35 HG 0.04 0.02 -0.31 -0.04 1.64 1.35 3da5A1 LEU 35 HD13 0.00 -0.02 -0.20 -0.04 0.93 0.67 3da5A1 LEU 35 HD23 0.03 0.05 -0.26 -0.04 0.89 0.67 3da5A1 ARG 36 H 0.03 0.77 0.25 -0.55 8.46 8.96 3da5A1 ARG 36 HA 0.05 0.24 0.72 -0.75 4.34 4.60 3da5A1 ARG 36 HB2 0.02 -0.04 -0.07 -0.04 1.90 1.77 3da5A1 ARG 36 HB3 0.05 -0.04 0.06 -0.04 1.80 1.83 3da5A1 ARG 36 HG2 0.06 0.03 -0.45 -0.04 1.67 1.26 3da5A1 ARG 36 HG3 0.01 0.08 -0.31 -0.04 1.67 1.41 3da5A1 ARG 36 HD2 0.05 -0.03 -0.13 -0.04 3.22 3.08 3da5A1 ARG 36 HD3 0.03 0.02 -0.07 -0.04 3.22 3.17 3da5A1 ASP 37 H 0.19 0.58 0.17 -0.55 8.40 8.80 3da5A1 ASP 37 HA 0.12 0.08 0.60 -0.75 4.63 4.68 3da5A1 ASP 37 HB2 0.27 0.01 0.08 -0.04 2.71 3.04 3da5A1 ASP 37 HB3 0.22 -0.01 0.24 -0.04 2.70 3.11 3da5A1 ILE 38 H 0.14 0.65 0.40 -0.55 8.25 8.89 3da5A1 ILE 38 HA 0.15 0.18 0.80 -0.75 4.18 4.56 3da5A1 ILE 38 HB 0.22 -0.00 0.14 -0.04 1.89 2.20 3da5A1 ILE 38 HG12 0.24 0.12 -0.12 -0.04 1.49 1.69 3da5A1 ILE 38 HG13 0.50 -0.01 -0.18 -0.04 1.21 1.48 3da5A1 ILE 38 HG23 0.11 0.02 -0.11 -0.04 0.93 0.91 3da5A1 ILE 38 HD13 0.21 -0.00 -0.12 -0.04 0.88 0.93 3da5A1 ALA 39 H 0.06 0.03 -0.21 -0.55 8.40 7.73 3da5A1 ALA 39 HA 0.53 0.22 0.65 -0.75 4.34 4.98 3da5A1 ALA 39 HB3 -1.06 -0.02 0.04 -0.04 1.41 0.33 3da5A1 SER 40 H 0.08 0.20 -0.32 -0.55 8.46 7.88 3da5A1 SER 40 HA -0.84 0.15 0.75 -0.75 4.49 3.80 3da5A1 SER 40 HB2 -0.74 -0.09 0.09 -0.04 3.95 3.16 3da5A1 SER 40 HB3 -0.04 -0.05 -0.05 -0.04 3.93 3.75 3da5A1 GLU 41 H -1.02 0.09 0.09 -0.55 8.60 7.22 3da5A1 GLU 41 HA -0.26 0.12 0.31 -0.75 4.29 3.72 3da5A1 HIS 42 H -0.26 0.02 -0.08 -0.55 8.41 7.55 3da5A1 HIS 42 HA -0.05 0.15 0.73 -0.75 4.63 4.70 3da5A1 HIS 42 HB2 -0.02 -0.05 0.10 -0.04 3.26 3.25 3da5A1 HIS 42 HB3 -0.02 0.03 -0.04 -0.04 3.20 3.13 3da5A1 HIS 42 HD2 -0.05 0.13 -0.45 -0.04 6.97 6.55 3da5A1 HIS 42 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 3da5A1 LYS 43 H 0.05 0.17 0.03 -0.55 8.42 8.12 3da5A1 LYS 43 HA 0.06 0.36 0.44 -0.75 4.32 4.42 3da5A1 LYS 43 HB2 0.03 -0.08 0.16 -0.04 1.87 1.94 3da5A1 LYS 43 HB3 0.05 -0.00 -0.00 -0.04 1.79 1.79 3da5A1 LYS 43 HG2 0.08 0.10 -0.04 -0.04 1.46 1.56 3da5A1 LYS 43 HG3 0.04 0.07 -0.09 -0.04 1.46 1.44 3da5A1 LYS 43 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 3da5A1 LYS 43 HD3 0.05 -0.07 0.01 -0.04 1.68 1.63 3da5A1 LYS 43 HE2 0.09 -0.05 0.01 -0.04 2.99 3.01 3da5A1 LYS 43 HE3 0.14 -0.02 0.06 -0.04 2.99 3.14 3da5A1 VAL 44 H 0.05 0.36 0.20 -0.55 8.24 8.30 3da5A1 VAL 44 HA -0.12 0.05 0.48 -0.75 4.13 3.78 3da5A1 VAL 44 HB -0.08 -0.01 0.06 -0.04 2.12 2.05 3da5A1 VAL 44 HG13 -0.84 -0.01 -0.16 -0.04 0.97 -0.09 3da5A1 VAL 44 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 3da5A1 VAL 45 H -0.29 0.13 0.18 -0.55 8.24 7.72 3da5A1 VAL 45 HA -0.10 0.33 0.77 -0.75 4.13 4.38 3da5A1 VAL 45 HB -0.12 -0.05 0.07 -0.04 2.12 1.98 3da5A1 VAL 45 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.67 3da5A1 VAL 45 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.72 3da5A1 TYR 46 H 0.06 0.53 0.31 -0.55 8.29 8.64 3da5A1 TYR 46 HA -0.07 0.16 0.89 -0.75 4.56 4.79 3da5A1 TYR 46 HB2 -0.05 0.01 -0.14 -0.04 3.06 2.84 3da5A1 TYR 46 HB3 -0.08 -0.00 -0.25 -0.04 2.98 2.61 3da5A1 TYR 46 HD2 -0.10 0.07 -0.39 -0.04 7.15 6.69 3da5A1 TYR 46 HE2 -0.26 -0.00 -0.13 -0.04 6.85 6.41 3da5A1 LYS 47 H 0.10 0.71 0.28 -0.55 8.42 8.95 3da5A1 LYS 47 HA 0.06 0.19 0.92 -0.75 4.32 4.74 3da5A1 LYS 47 HB2 0.03 -0.03 -0.02 -0.04 1.87 1.81 3da5A1 LYS 47 HB3 0.04 0.02 0.11 -0.04 1.79 1.92 3da5A1 LYS 47 HG2 0.07 0.04 -0.21 -0.04 1.46 1.32 3da5A1 LYS 47 HG3 0.08 0.10 0.03 -0.04 1.46 1.63 3da5A1 LYS 47 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 3da5A1 LYS 47 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 3da5A1 LYS 47 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 3da5A1 LYS 47 HE3 0.06 -0.04 -0.00 -0.04 2.99 2.96 3da5A1 PRO 48 HA -0.07 0.09 0.45 -0.51 4.44 4.40 3da5A1 PRO 48 HB2 0.11 0.03 0.02 -0.04 2.28 2.39 3da5A1 PRO 48 HB3 -0.08 0.00 0.01 -0.04 2.02 1.92 3da5A1 PRO 48 HG2 0.10 0.08 -0.01 -0.04 2.03 2.16 3da5A1 PRO 48 HG3 0.03 -0.02 -0.05 -0.04 2.03 1.95 3da5A1 PRO 48 HD2 0.10 0.18 0.26 -0.04 3.68 4.18 3da5A1 PRO 48 HD3 0.06 0.19 0.35 -0.04 3.65 4.21 3da5A1 ILE 49 H -0.13 0.67 0.41 -0.55 8.25 8.64 3da5A1 ILE 49 HA 0.03 0.07 0.59 -0.75 4.18 4.11 3da5A1 ILE 49 HB -0.12 0.07 -0.04 -0.04 1.89 1.76 3da5A1 ILE 49 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.39 3da5A1 ILE 49 HG13 -0.04 0.02 -0.13 -0.04 1.21 1.02 3da5A1 ILE 49 HG23 -0.06 -0.03 -0.15 -0.04 0.93 0.65 3da5A1 ILE 49 HD13 -0.10 -0.01 -0.20 -0.04 0.88 0.53 3da5A1 PHE 50 H 0.18 0.17 0.13 -0.55 8.34 8.27 3da5A1 PHE 50 HA -0.01 0.04 0.83 -0.75 4.62 4.72 3da5A1 PHE 50 HB2 -0.01 0.00 0.00 -0.04 3.15 3.10 3da5A1 PHE 50 HB3 -0.01 -0.00 -0.14 -0.04 3.06 2.87 3da5A1 PHE 50 HD2 0.00 0.02 -0.52 -0.04 7.28 6.74 3da5A1 PHE 50 HE2 0.02 0.01 -0.16 -0.04 7.38 7.21 3da5A1 PHE 50 HZ 0.03 0.23 -0.26 -0.04 7.32 7.27 3da5A1 LYS 51 H 0.08 0.55 0.09 -0.55 8.42 8.59 3da5A1 LYS 51 HA -0.04 0.03 0.31 -0.75 4.32 3.87 3da5A1 LYS 51 HB2 0.05 -0.10 0.03 -0.04 1.87 1.82 3da5A1 LYS 51 HB3 0.01 -0.06 -0.06 -0.04 1.79 1.63 3da5A1 LYS 51 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.32 3da5A1 LYS 51 HG3 -0.01 0.21 -0.33 -0.04 1.46 1.28 3da5A1 LYS 51 HD2 0.03 -0.07 -0.01 -0.04 1.69 1.59 3da5A1 LYS 51 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 3da5A1 LYS 51 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3da5A1 LYS 51 HE3 -0.01 0.13 -0.01 -0.04 2.99 3.06 3da5A1 ARG 52 H -0.12 0.08 0.12 -0.55 8.46 7.99 3da5A1 TYR 53 H -0.06 0.00 -0.32 -0.55 8.29 7.36 3da5A1 TYR 53 HA 0.02 0.13 0.71 -0.75 4.56 4.67 3da5A1 TYR 53 HB2 0.02 -0.05 0.18 -0.04 3.06 3.17 3da5A1 TYR 53 HB3 0.01 0.02 0.08 -0.04 2.98 3.05 3da5A1 TYR 53 HD2 0.01 0.02 0.00 -0.04 7.15 7.14 3da5A1 TYR 53 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 3da5A1 ASN 54 H 0.09 0.13 0.01 -0.55 8.53 8.21 3da5A1 ASN 54 HA 0.09 -0.10 -0.26 -0.75 4.76 3.74 3da5A1 ASN 54 HB2 0.03 -0.01 0.20 -0.04 2.88 3.06 3da5A1 ASN 54 HB3 0.16 -0.04 -0.24 -0.04 2.79 2.63 3da5A1 ASN 54 HD21 0.02 -0.11 -0.36 -0.04 7.03 6.54 3da5A1 ASN 54 HD22 0.04 2.76 0.11 -0.04 7.74 10.61 3da5A1 GLY 55 H 0.10 -0.00 0.12 -0.55 8.43 8.10 3da5A1 GLY 55 HA2 0.05 0.26 0.99 -0.51 4.01 4.81 3da5A1 GLY 55 HA3 0.07 -0.02 0.35 -0.51 4.01 3.90 3da5A1 ASP 56 H 0.13 -0.09 0.16 -0.55 8.40 8.05 3da5A1 ASP 56 HA 0.16 0.22 0.48 -0.75 4.63 4.74 3da5A1 ASP 56 HB2 0.06 -0.12 0.12 -0.04 2.71 2.73 3da5A1 ASP 56 HB3 0.03 0.16 -0.00 -0.04 2.70 2.85 3da5A1 PRO 57 HA -0.87 0.15 0.62 -0.51 4.44 3.83 3da5A1 PRO 57 HB2 -0.22 -0.01 -0.19 -0.04 2.28 1.82 3da5A1 PRO 57 HB3 -0.51 0.09 0.01 -0.04 2.02 1.57 3da5A1 PRO 57 HG2 -0.03 -0.07 0.10 -0.04 2.03 1.99 3da5A1 PRO 57 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 3da5A1 PRO 57 HD2 0.05 0.01 0.24 -0.04 3.68 3.95 3da5A1 PRO 57 HD3 0.18 0.25 0.20 -0.04 3.65 4.24 3da5A1 ASP 58 H -0.30 0.62 0.16 -0.55 8.40 8.33 3da5A1 ASP 58 HA -0.08 0.02 0.55 -0.75 4.63 4.36 3da5A1 ASP 58 HB2 -0.11 0.00 -0.31 -0.04 2.71 2.25 3da5A1 ASP 58 HB3 -0.13 0.01 0.11 -0.04 2.70 2.64 3da5A1 LEU 59 H -0.07 0.24 0.18 -0.55 8.37 8.17 3da5A1 LEU 59 HA -0.09 0.31 0.92 -0.75 4.35 4.73 3da5A1 LEU 59 HB2 -0.04 -0.06 -0.05 -0.04 1.64 1.45 3da5A1 LEU 59 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.49 3da5A1 LEU 59 HG -0.08 0.09 -0.29 -0.04 1.64 1.32 3da5A1 LEU 59 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 3da5A1 LEU 59 HD23 -0.09 0.02 -0.21 -0.04 0.89 0.57 3da5A1 ILE 60 H -0.05 0.60 0.28 -0.55 8.25 8.53 3da5A1 ILE 60 HA -0.01 0.12 0.77 -0.75 4.18 4.31 3da5A1 ILE 60 HB 0.02 -0.02 0.20 -0.04 1.89 2.05 3da5A1 ILE 60 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 3da5A1 ILE 60 HG13 -0.01 0.04 -0.32 -0.04 1.21 0.88 3da5A1 ILE 60 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 3da5A1 ILE 60 HD13 0.13 0.00 -0.08 -0.04 0.88 0.89 3da5A1 GLU 61 H -0.01 0.16 0.13 -0.55 8.60 8.33 3da5A1 GLU 61 HA -0.03 0.24 0.92 -0.75 4.29 4.67 3da5A1 GLU 61 HB2 0.00 0.02 -0.00 -0.04 2.09 2.06 3da5A1 GLU 61 HB3 0.00 0.05 0.07 -0.04 1.99 2.08 3da5A1 GLU 61 HG2 -0.00 0.05 -0.08 -0.04 2.34 2.27 3da5A1 GLU 61 HG3 -0.02 -0.12 -0.45 -0.04 2.34 1.71 3da5A1 ASP 62 H -0.00 0.01 0.06 -0.55 8.40 7.92 3da5A1 ASP 62 HA -0.00 0.30 0.87 -0.75 4.63 5.05 3da5A1 ASP 62 HB2 0.00 0.03 0.20 -0.04 2.71 2.90 3da5A1 ASP 62 HB3 0.00 0.04 0.05 -0.04 2.70 2.76 3da5A1 ASN 63 H -0.01 0.20 -0.35 -0.55 8.53 7.83 3da5A1 ASN 63 HA -0.01 0.25 1.19 -0.75 4.76 5.44 3da5A1 ASN 63 HB2 0.01 0.04 -0.25 -0.04 2.88 2.63 3da5A1 ASN 63 HB3 0.02 0.01 0.11 -0.04 2.79 2.89 3da5A1 ASN 63 HD21 -0.03 0.06 -0.04 -0.04 7.03 6.98 3da5A1 ASN 63 HD22 0.00 0.06 -0.02 -0.04 7.74 7.74 3da5A1 SER 64 H -0.02 0.27 0.10 -0.55 8.46 8.27 3da5A1 SER 64 HA -0.03 0.13 0.41 -0.75 4.49 4.24 3da5A1 SER 64 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.02 3da5A1 SER 64 HB3 -0.03 0.22 0.11 -0.04 3.93 4.19 3da5A1 ASN 65 H -0.02 0.11 -0.09 -0.55 8.53 7.98 3da5A1 ASN 65 HA -0.02 0.12 0.63 -0.75 4.76 4.73 3da5A1 ASN 65 HB2 -0.04 -0.04 0.03 -0.04 2.88 2.80 3da5A1 ASN 65 HB3 -0.06 0.06 -0.12 -0.04 2.79 2.63 3da5A1 ASN 65 HD21 -0.03 0.04 0.00 -0.04 7.03 7.00 3da5A1 ASN 65 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 3da5A1 ASP 66 H -0.02 0.17 -0.23 -0.55 8.40 7.77 3da5A1 ASP 66 HA -0.14 0.09 0.57 -0.75 4.63 4.40 3da5A1 ASP 66 HB2 0.07 0.19 0.13 -0.04 2.71 3.06 3da5A1 ASP 66 HB3 0.21 0.01 -0.01 -0.04 2.70 2.86 3da5A1 VAL 67 H 0.02 0.27 -0.18 -0.55 8.24 7.81 3da5A1 VAL 67 HA 0.12 0.04 0.32 -0.75 4.13 3.87 3da5A1 VAL 67 HB -0.04 0.06 0.14 -0.04 2.12 2.24 3da5A1 VAL 67 HG13 -0.13 0.01 -0.16 -0.04 0.97 0.65 3da5A1 VAL 67 HG23 -0.06 0.07 -0.08 -0.04 0.95 0.84 3da5A1 GLU 68 H -0.00 0.47 -0.14 -0.55 8.60 8.38 3da5A1 GLU 68 HA 0.02 0.02 0.38 -0.75 4.29 3.96 3da5A1 GLU 68 HB2 0.00 0.08 0.12 -0.04 2.09 2.25 3da5A1 GLU 68 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 3da5A1 GLU 68 HG2 -0.05 -0.05 0.03 -0.04 2.34 2.22 3da5A1 GLU 68 HG3 -0.03 0.38 0.16 -0.04 2.34 2.82 3da5A1 HIS 69 H 0.01 0.40 -0.34 -0.55 8.41 7.94 3da5A1 HIS 69 HA -0.11 0.02 0.40 -0.75 4.63 4.19 3da5A1 HIS 69 HB2 -0.29 0.06 0.13 -0.04 3.26 3.12 3da5A1 HIS 69 HB3 -0.64 0.10 0.16 -0.04 3.20 2.77 3da5A1 HIS 69 HD2 -0.19 -0.01 0.01 -0.04 6.97 6.74 3da5A1 HIS 69 HE1 -0.83 0.01 -0.05 -0.04 7.75 6.84 3da5A1 TRP 70 H -0.05 0.58 -0.09 -0.55 7.97 7.86 3da5A1 TRP 70 HA 0.13 0.04 0.50 -0.75 4.62 4.53 3da5A1 TRP 70 HB2 0.02 0.07 0.05 -0.04 3.23 3.33 3da5A1 TRP 70 HB3 0.12 -0.03 -0.02 -0.04 3.23 3.26 3da5A1 TRP 70 HD1 -0.01 -0.02 -0.20 -0.04 7.22 6.96 3da5A1 TRP 70 HE1 -0.24 -0.06 -0.05 -0.04 10.20 9.81 3da5A1 TRP 70 HE3 -0.00 -0.02 0.03 -0.04 7.59 7.56 3da5A1 TRP 70 HZ2 -0.52 -0.01 -0.02 -0.04 7.44 6.85 3da5A1 TRP 70 HZ3 -0.68 0.01 -0.01 -0.04 7.13 6.41 3da5A1 TRP 70 HH2 -0.17 0.02 -0.00 -0.04 7.19 6.99 3da5A1 TYR 71 H 0.32 0.49 -0.21 -0.55 8.29 8.33 3da5A1 TYR 71 HA 0.51 0.04 0.48 -0.75 4.56 4.83 3da5A1 TYR 71 HB2 -0.04 0.01 0.10 -0.04 3.06 3.09 3da5A1 TYR 71 HB3 0.09 0.07 0.21 -0.04 2.98 3.31 3da5A1 TYR 71 HD2 0.02 -0.01 -0.12 -0.04 7.15 7.01 3da5A1 TYR 71 HE2 0.21 0.13 -0.14 -0.04 6.85 7.02 3da5A1 ASP 72 H 0.29 0.66 -0.02 -0.55 8.40 8.78 3da5A1 ASP 72 HA 0.08 0.02 0.44 -0.75 4.63 4.41 3da5A1 ASP 72 HB2 0.04 0.09 0.15 -0.04 2.71 2.95 3da5A1 ASP 72 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 3da5A1 TYR 73 H 0.10 0.62 -0.14 -0.55 8.29 8.31 3da5A1 TYR 73 HA -0.12 -0.01 0.43 -0.75 4.56 4.10 3da5A1 TYR 73 HB2 -0.48 0.05 0.11 -0.04 3.06 2.71 3da5A1 TYR 73 HB3 0.22 0.07 0.17 -0.04 2.98 3.39 3da5A1 TYR 73 HD2 0.08 0.03 -0.06 -0.04 7.15 7.16 3da5A1 TYR 73 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.75 3da5A1 HIS 74 H 0.50 0.45 -0.25 -0.55 8.41 8.57 3da5A1 HIS 74 HA 0.10 -0.00 0.47 -0.75 4.63 4.45 3da5A1 HIS 74 HB2 0.10 0.08 0.16 -0.04 3.26 3.57 3da5A1 HIS 74 HB3 0.22 0.19 0.03 -0.04 3.20 3.59 3da5A1 HIS 74 HD2 0.10 0.12 -0.48 -0.04 6.97 6.67 3da5A1 HIS 74 HE1 0.33 -0.00 0.01 -0.04 7.75 8.04 3da5A1 LEU 75 H -0.16 0.50 -0.03 -0.55 8.37 8.13 3da5A1 LEU 75 HA -0.62 0.02 0.38 -0.75 4.35 3.37 3da5A1 LEU 75 HB2 -0.99 0.04 0.11 -0.04 1.64 0.77 3da5A1 LEU 75 HB3 -0.27 0.08 0.18 -0.04 1.64 1.59 3da5A1 LEU 75 HG -0.22 -0.00 -0.16 -0.04 1.64 1.22 3da5A1 LEU 75 HD13 -0.69 -0.00 0.05 -0.04 0.93 0.25 3da5A1 LEU 75 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 3da5A1 GLU 76 H -0.16 0.63 -0.24 -0.55 8.60 8.28 3da5A1 GLU 76 HA -0.11 0.02 0.15 -0.75 4.29 3.59 3da5A1 GLU 76 HB2 -0.18 0.07 0.07 -0.04 2.09 2.01 3da5A1 GLU 76 HB3 -0.13 -0.06 0.01 -0.04 1.99 1.77 3da5A1 GLU 76 HG2 -0.07 -0.06 -0.02 -0.04 2.34 2.15 3da5A1 GLU 76 HG3 -0.09 0.08 0.05 -0.04 2.34 2.34 3da5A1 ARG 77 H -0.40 0.46 -0.11 -0.55 8.46 7.86 3da5A1 ARG 77 HA -0.44 0.02 0.53 -0.75 4.34 3.69 3da5A1 TYR 78 H -0.11 0.70 -0.01 -0.55 8.29 8.32 3da5A1 TYR 78 HA -0.26 0.09 0.64 -0.75 4.56 4.27 3da5A1 TYR 78 HB2 -0.10 0.27 0.09 -0.04 3.06 3.28 3da5A1 TYR 78 HB3 -0.51 -0.07 0.03 -0.04 2.98 2.39 3da5A1 TYR 78 HD2 -0.18 0.10 0.09 -0.04 7.15 7.12 3da5A1 TYR 78 HE2 -0.30 0.01 0.01 -0.04 6.85 6.53 3da5A1 TRP 79 H 0.09 0.51 -0.15 -0.55 7.97 7.88 3da5A1 TRP 79 HA 0.02 0.07 0.80 -0.75 4.62 4.76 3da5A1 TRP 79 HB2 -0.24 0.06 0.15 -0.04 3.23 3.16 3da5A1 TRP 79 HB3 0.04 -0.02 -0.08 -0.04 3.23 3.12 3da5A1 TRP 79 HD1 -0.01 0.13 -0.31 -0.04 7.22 6.99 3da5A1 TRP 79 HE1 0.17 0.43 -0.01 -0.04 10.20 10.75 3da5A1 TRP 79 HE3 0.17 0.06 0.10 -0.04 7.59 7.88 3da5A1 TRP 79 HZ2 0.23 0.14 0.01 -0.04 7.44 7.78 3da5A1 TRP 79 HZ3 0.07 -0.07 -0.04 -0.04 7.13 7.05 3da5A1 TRP 79 HH2 0.06 0.04 -0.04 -0.04 7.19 7.21 3da5A1 ASN 80 H -0.01 0.20 -0.26 -0.55 8.53 7.91 3da5A1 ASN 80 HA 0.00 0.21 0.48 -0.75 4.76 4.70 3da5A1 ASN 80 HB2 -0.09 0.20 -0.12 -0.04 2.88 2.84 3da5A1 ASN 80 HB3 -0.06 -0.07 0.12 -0.04 2.79 2.74 3da5A1 ASN 80 HD21 -0.06 -0.12 0.06 -0.04 7.03 6.87 3da5A1 ASN 80 HD22 -0.08 0.00 0.10 -0.04 7.74 7.72 3da5A1 THR 81 H 0.06 0.07 -0.36 -0.55 8.28 7.50 3da5A1 THR 81 HA 0.01 0.27 0.55 -0.75 4.39 4.47 3da5A1 THR 81 HB 0.02 0.04 0.16 -0.04 4.32 4.50 3da5A1 THR 81 HG23 -0.00 0.04 -0.07 -0.04 1.22 1.15 3da5A1 PRO 82 HA 0.04 0.12 0.44 -0.51 4.44 4.53 3da5A1 PRO 82 HB2 0.03 -0.02 0.10 -0.04 2.28 2.35 3da5A1 PRO 82 HB3 0.02 0.07 0.08 -0.04 2.02 2.16 3da5A1 PRO 82 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 3da5A1 PRO 82 HG3 0.01 0.08 0.07 -0.04 2.03 2.16 3da5A1 PRO 82 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 3da5A1 PRO 82 HD3 0.01 0.21 0.16 -0.04 3.65 3.99 3da5A1 GLU 83 H 0.05 0.12 -0.18 -0.55 8.60 8.04 3da5A1 GLU 83 HA 0.07 0.11 0.41 -0.75 4.29 4.13 3da5A1 GLU 83 HB2 0.06 -0.06 0.07 -0.04 2.09 2.12 3da5A1 GLU 83 HB3 0.07 0.07 -0.02 -0.04 1.99 2.07 3da5A1 GLU 83 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 3da5A1 GLU 83 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 3da5A1 LEU 84 H 0.11 0.03 -0.16 -0.55 8.37 7.81 3da5A1 LEU 84 HA 0.32 0.08 0.47 -0.75 4.35 4.47 3da5A1 LEU 84 HB2 0.16 -0.17 -0.04 -0.04 1.64 1.56 3da5A1 LEU 84 HB3 0.38 0.10 0.08 -0.04 1.64 2.16 3da5A1 LEU 84 HG 0.06 -0.10 0.02 -0.04 1.64 1.58 3da5A1 LEU 84 HD13 -0.06 0.05 0.01 -0.04 0.93 0.88 3da5A1 LEU 84 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 3da5A1 LYS 85 H 0.15 0.58 -0.17 -0.55 8.42 8.42 3da5A1 LYS 85 HA 0.17 0.08 0.57 -0.75 4.32 4.38 3da5A1 LYS 85 HB2 0.06 0.16 0.12 -0.04 1.87 2.17 3da5A1 LYS 85 HB3 0.07 0.02 0.10 -0.04 1.79 1.95 3da5A1 LYS 85 HG2 0.06 -0.03 -0.19 -0.04 1.46 1.26 3da5A1 LYS 85 HG3 0.05 -0.04 0.04 -0.04 1.46 1.47 3da5A1 LYS 85 HD2 -0.00 0.05 -0.04 -0.04 1.69 1.66 3da5A1 LYS 85 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.57 3da5A1 LYS 85 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 3da5A1 LYS 85 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3da5A1 LYS 86 H 0.13 0.44 -0.17 -0.55 8.42 8.26 3da5A1 LYS 86 HA 0.14 0.03 0.62 -0.75 4.32 4.35 3da5A1 LYS 86 HB2 0.08 0.06 0.16 -0.04 1.87 2.13 3da5A1 LYS 86 HB3 0.10 0.12 0.16 -0.04 1.79 2.12 3da5A1 LYS 86 HG2 0.08 -0.00 -0.14 -0.04 1.46 1.36 3da5A1 LYS 86 HG3 0.09 -0.03 0.05 -0.04 1.46 1.53 3da5A1 LYS 86 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 3da5A1 LYS 86 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 3da5A1 GLU 87 H 0.18 0.44 -0.08 -0.55 8.60 8.59 3da5A1 GLU 87 HA 0.05 0.02 0.36 -0.75 4.29 3.96 3da5A1 GLU 87 HB2 0.16 -0.01 0.12 -0.04 2.09 2.33 3da5A1 GLU 87 HB3 0.35 0.06 0.20 -0.04 1.99 2.56 3da5A1 GLU 87 HG2 0.13 0.04 -0.14 -0.04 2.34 2.34 3da5A1 GLU 87 HG3 0.07 -0.03 0.04 -0.04 2.34 2.39 3da5A1 PHE 88 H 0.22 0.69 -0.03 -0.55 8.34 8.67 3da5A1 PHE 88 HA -0.92 0.03 0.38 -0.75 4.62 3.36 3da5A1 PHE 88 HB2 -0.81 0.03 0.14 -0.04 3.15 2.47 3da5A1 PHE 88 HB3 -0.14 0.09 0.20 -0.04 3.06 3.17 3da5A1 PHE 88 HD2 -1.24 0.04 -0.14 -0.04 7.28 5.90 3da5A1 PHE 88 HE2 -0.59 -0.02 -0.07 -0.04 7.38 6.66 3da5A1 PHE 88 HZ -0.90 -0.04 -0.02 -0.04 7.32 6.32 3da5A1 TYR 89 H 0.32 0.53 -0.21 -0.55 8.29 8.38 3da5A1 TYR 89 HA 0.10 0.03 0.36 -0.75 4.56 4.29 3da5A1 TYR 89 HB2 0.20 0.03 0.11 -0.04 3.06 3.36 3da5A1 TYR 89 HB3 0.09 0.08 0.11 -0.04 2.98 3.21 3da5A1 TYR 89 HD2 0.17 0.04 -0.13 -0.04 7.15 7.18 3da5A1 TYR 89 HE2 0.09 -0.04 -0.08 -0.04 6.85 6.77 3da5A1 LYS 90 H 0.04 0.60 -0.13 -0.55 8.42 8.38 3da5A1 LYS 90 HA -0.08 -0.03 0.34 -0.75 4.32 3.80 3da5A1 LYS 90 HB2 -0.02 0.07 0.17 -0.04 1.87 2.05 3da5A1 LYS 90 HB3 -0.05 -0.04 0.03 -0.04 1.79 1.69 3da5A1 LYS 90 HG2 0.05 -0.05 0.03 -0.04 1.46 1.45 3da5A1 LYS 90 HG3 0.10 0.07 0.04 -0.04 1.46 1.64 3da5A1 LYS 90 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.60 3da5A1 LYS 90 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3da5A1 LYS 90 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.98 3da5A1 LYS 90 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 3da5A1 LYS 91 H -0.31 0.53 -0.17 -0.55 8.42 7.92 3da5A1 LYS 91 HA -0.33 -0.01 0.41 -0.75 4.32 3.63 3da5A1 LYS 91 HB2 -0.44 -0.07 0.08 -0.04 1.87 1.40 3da5A1 LYS 91 HB3 -0.98 0.12 0.18 -0.04 1.79 1.07 3da5A1 LYS 91 HG2 -2.27 0.00 -0.17 -0.04 1.46 -1.02 3da5A1 LYS 91 HG3 -0.64 -0.02 -0.02 -0.04 1.46 0.75 3da5A1 PHE 92 H -0.53 0.62 0.09 -0.55 8.34 7.97 3da5A1 PHE 92 HA -0.16 0.16 0.94 -0.75 4.62 4.81 3da5A1 PHE 92 HB2 -0.75 0.05 0.04 -0.04 3.15 2.45 3da5A1 PHE 92 HB3 -0.08 -0.10 0.03 -0.04 3.06 2.86 3da5A1 PHE 92 HD2 -1.08 0.06 0.03 -0.04 7.28 6.26 3da5A1 PHE 92 HE2 -0.50 -0.02 -0.05 -0.04 7.38 6.76 3da5A1 PHE 92 HZ -0.07 0.16 -0.30 -0.04 7.32 7.06 3da5A1 GLY 93 H -0.33 0.60 0.08 -0.55 8.43 8.23 3da5A1 GLY 93 HA2 -0.66 0.00 0.37 -0.51 4.01 3.21 3da5A1 GLY 93 HA3 -0.16 0.06 0.53 -0.51 4.01 3.93 3da5A1 PRO 94 HA 0.25 0.00 0.41 -0.51 4.44 4.59 3da5A1 PRO 94 HB2 0.05 0.05 0.04 -0.04 2.28 2.37 3da5A1 PRO 94 HB3 0.25 -0.02 0.10 -0.04 2.02 2.32 3da5A1 PRO 94 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 3da5A1 PRO 94 HG3 0.11 0.00 0.07 -0.04 2.03 2.16 3da5A1 PRO 94 HD2 -0.06 0.14 0.21 -0.04 3.68 3.92 3da5A1 PRO 94 HD3 -0.14 0.10 0.18 -0.04 3.65 3.75 3da5A1 VAL 95 H -0.48 0.03 0.11 -0.55 8.24 7.35 3da5A1 VAL 95 HA -0.33 0.12 0.46 -0.75 4.13 3.62 3da5A1 VAL 95 HB -1.59 0.04 0.07 -0.04 2.12 0.60 3da5A1 VAL 95 HG13 -0.28 -0.02 -0.01 -0.04 0.97 0.62 3da5A1 VAL 95 HG23 -0.22 -0.02 -0.28 -0.04 0.95 0.38 3da5A1 ASP 96 H -0.14 0.18 0.11 -0.55 8.40 8.01 3da5A1 ASP 96 HA 0.01 0.15 0.87 -0.75 4.63 4.90 3da5A1 ASP 96 HB2 0.18 0.19 0.07 -0.04 2.71 3.11 3da5A1 ASP 96 HB3 0.01 -0.05 0.21 -0.04 2.70 2.82 3da5A1 LEU 97 H -0.04 0.28 0.01 -0.55 8.37 8.08 3da5A1 LEU 97 HA -0.09 0.09 0.40 -0.75 4.35 3.99 3da5A1 LEU 97 HB2 -0.02 0.03 0.02 -0.04 1.64 1.63 3da5A1 LEU 97 HB3 -0.03 -0.05 0.10 -0.04 1.64 1.62 3da5A1 LEU 97 HG -0.05 0.09 -0.01 -0.04 1.64 1.62 3da5A1 LEU 97 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 3da5A1 LEU 97 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.69 3da5A1 ASN 98 H 0.04 0.04 -0.37 -0.55 8.53 7.68 3da5A1 ASN 98 HA 0.02 0.15 0.66 -0.75 4.76 4.84 3da5A1 ASN 98 HB2 0.29 0.04 -0.07 -0.04 2.88 3.10 3da5A1 ASN 98 HB3 0.16 -0.01 0.08 -0.04 2.79 2.98 3da5A1 ASN 98 HD21 0.07 0.01 0.01 -0.04 7.03 7.07 3da5A1 ASN 98 HD22 0.13 0.09 0.02 -0.04 7.74 7.94 3da5A1 GLN 99 H -0.28 0.27 -0.27 -0.55 8.47 7.64 3da5A1 GLN 99 HA -0.88 0.09 0.61 -0.75 4.36 3.42 3da5A1 GLN 99 HB2 -1.59 0.01 0.09 -0.04 2.15 0.62 3da5A1 GLN 99 HB3 -1.71 -0.06 0.09 -0.04 2.02 0.30 3da5A1 GLN 99 HG2 -0.43 0.12 0.07 -0.04 2.40 2.12 3da5A1 GLN 99 HG3 -0.49 0.09 -0.22 -0.04 2.39 1.73 3da5A1 GLN 99 HE21 -0.38 -0.03 0.07 -0.04 6.97 6.58 3da5A1 GLN 99 HE22 -0.34 0.36 0.14 -0.04 7.69 7.80 3da5A1 PRO 100 HA -0.12 0.18 0.74 -0.51 4.44 4.73 3da5A1 PRO 100 HB2 -0.08 0.04 -0.10 -0.04 2.28 2.10 3da5A1 PRO 100 HB3 -0.05 -0.02 0.04 -0.04 2.02 1.96 3da5A1 PRO 100 HG2 -0.12 0.02 -0.08 -0.04 2.03 1.81 3da5A1 PRO 100 HG3 0.01 0.03 0.04 -0.04 2.03 2.08 3da5A1 PRO 100 HD2 -0.67 0.02 0.18 -0.04 3.68 3.17 3da5A1 PRO 100 HD3 -0.13 0.14 0.20 -0.04 3.65 3.82 3da5A1 ILE 101 H -0.07 0.63 0.36 -0.55 8.25 8.62 3da5A1 ILE 101 HA -0.14 0.23 0.89 -0.75 4.18 4.41 3da5A1 ILE 101 HB 0.01 -0.12 0.15 -0.04 1.89 1.89 3da5A1 ILE 101 HG12 0.04 0.03 -0.17 -0.04 1.49 1.35 3da5A1 ILE 101 HG13 -0.03 0.03 -0.16 -0.04 1.21 1.01 3da5A1 ILE 101 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.67 3da5A1 ILE 101 HD13 0.17 -0.04 -0.13 -0.04 0.88 0.84 3da5A1 ILE 102 H -0.16 0.73 0.31 -0.55 8.25 8.57 3da5A1 ILE 102 HA -0.13 0.14 0.75 -0.75 4.18 4.20 3da5A1 ILE 102 HB -0.14 -0.06 0.03 -0.04 1.89 1.69 3da5A1 ILE 102 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.27 3da5A1 ILE 102 HG13 -0.11 -0.02 -0.21 -0.04 1.21 0.83 3da5A1 ILE 102 HG23 -0.12 0.02 -0.28 -0.04 0.93 0.51 3da5A1 ILE 102 HD13 -0.05 -0.02 -0.18 -0.04 0.88 0.60 3da5A1 LEU 103 H -0.16 0.50 0.32 -0.55 8.37 8.48 3da5A1 LEU 103 HA -0.32 0.23 0.93 -0.75 4.35 4.44 3da5A1 LEU 103 HB2 -0.16 0.16 0.23 -0.04 1.64 1.82 3da5A1 LEU 103 HB3 -0.19 -0.00 -0.01 -0.04 1.64 1.39 3da5A1 LEU 103 HG -0.33 0.00 -0.04 -0.04 1.64 1.23 3da5A1 LEU 103 HD13 -0.12 -0.01 -0.25 -0.04 0.93 0.51 3da5A1 LEU 103 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.64 3da5A1 ALA 104 H -0.26 0.62 0.35 -0.55 8.40 8.56 3da5A1 ALA 104 HA -0.09 0.19 0.76 -0.75 4.34 4.45 3da5A1 ALA 104 HB3 -0.14 -0.03 -0.36 -0.04 1.41 0.84 3da5A1 LYS 105 H 0.02 0.64 0.26 -0.55 8.42 8.79 3da5A1 LYS 105 HA 0.01 0.11 0.69 -0.75 4.32 4.38 3da5A1 LYS 105 HB2 0.02 0.10 0.16 -0.04 1.87 2.10 3da5A1 LYS 105 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.71 3da5A1 LYS 105 HG2 0.02 0.06 0.10 -0.04 1.46 1.60 3da5A1 LYS 105 HG3 0.02 0.12 -0.15 -0.04 1.46 1.41 3da5A1 LYS 105 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 3da5A1 LYS 105 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 3da5A1 LYS 105 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 3da5A1 LYS 105 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 3da5A1 PRO 106 HA -0.09 0.10 0.64 -0.51 4.44 4.57 3da5A1 PRO 106 HB2 -0.08 0.17 0.10 -0.04 2.28 2.42 3da5A1 PRO 106 HB3 -0.35 -0.03 0.09 -0.04 2.02 1.69 3da5A1 PRO 106 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 3da5A1 PRO 106 HG3 0.05 0.14 0.11 -0.04 2.03 2.29 3da5A1 PRO 106 HD2 0.04 0.14 0.15 -0.04 3.68 3.97 3da5A1 PRO 106 HD3 0.06 0.09 -0.01 -0.04 3.65 3.74 3da5A1 LEU 107 H -0.13 0.23 0.23 -0.55 8.37 8.15 3da5A1 LEU 107 HA -0.02 0.14 0.62 -0.75 4.35 4.33 3da5A1 LEU 107 HB2 -0.08 -0.01 0.07 -0.04 1.64 1.58 3da5A1 LEU 107 HB3 -0.03 -0.00 0.07 -0.04 1.64 1.63 3da5A1 LEU 107 HG -0.07 0.01 -0.04 -0.04 1.64 1.50 3da5A1 LEU 107 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.75 3da5A1 LEU 107 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3da5A1 ARG 108 H -0.04 0.13 -0.13 -0.55 8.46 7.88 3da5A1 ARG 108 HA 0.01 0.12 0.07 -0.75 4.34 3.78 3da5A1 ARG 108 HB2 0.01 -0.11 0.16 -0.04 1.90 1.92 3da5A1 ARG 108 HB3 -0.00 0.16 0.22 -0.04 1.80 2.14 3da5A1 ARG 108 HG2 -0.01 0.02 -0.09 -0.04 1.67 1.55 3da5A1 ARG 108 HG3 -0.03 -0.14 -0.27 -0.04 1.67 1.19 3da5A1 ARG 108 HD2 0.02 0.01 -0.41 -0.04 3.22 2.80 3da5A1 ARG 108 HD3 0.02 0.03 -0.09 -0.04 3.22 3.13 3da5A1 GLN 109 H 0.03 0.11 0.09 -0.55 8.47 8.15 3da5A1 GLN 109 HA 0.07 0.05 0.24 -0.75 4.36 3.97 3da5A1 GLN 109 HB2 0.03 0.01 0.09 -0.04 2.15 2.24 3da5A1 GLN 109 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 3da5A1 GLN 109 HG2 0.03 -0.00 -0.05 -0.04 2.40 2.34 3da5A1 GLN 109 HG3 0.05 0.04 -0.18 -0.04 2.39 2.26 3da5A1 GLN 109 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 3da5A1 GLN 109 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 3da5A1 HIS 110 H 0.15 0.19 0.19 -0.55 8.41 8.40 3da5A1 HIS 110 HA 0.04 0.09 0.67 -0.75 4.63 4.68 3da5A1 HIS 110 HB2 0.06 0.16 0.04 -0.04 3.26 3.48 3da5A1 HIS 110 HB3 0.07 0.23 0.10 -0.04 3.20 3.55 3da5A1 HIS 110 HD2 0.05 0.04 0.04 -0.04 6.97 7.05 3da5A1 HIS 110 HE1 0.19 0.03 -0.07 -0.04 7.75 7.86 3da5A1 ASN 111 H -0.20 0.17 0.16 -0.55 8.53 8.12 3da5A1 ASN 111 HA -0.04 0.11 0.41 -0.75 4.76 4.48 3da5A1 ASN 111 HB2 -0.13 -0.01 0.13 -0.04 2.88 2.83 3da5A1 ASN 111 HB3 -0.05 0.04 0.08 -0.04 2.79 2.82 3da5A1 ASN 111 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 3da5A1 ASN 111 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 3da5A1 ARG 112 H -0.59 0.07 -0.20 -0.55 8.46 7.17 3da5A1 ARG 112 HA -0.01 0.17 0.71 -0.75 4.34 4.46 3da5A1 ARG 112 HB2 -0.01 -0.01 0.02 -0.04 1.90 1.85 3da5A1 ARG 112 HB3 0.09 0.04 0.15 -0.04 1.80 2.04 3da5A1 ARG 112 HG2 -0.05 -0.06 -0.11 -0.04 1.67 1.41 3da5A1 ARG 112 HG3 0.07 -0.00 0.00 -0.04 1.67 1.70 3da5A1 ARG 112 HD2 0.10 -0.00 0.03 -0.04 3.22 3.31 3da5A1 ARG 112 HD3 0.06 0.04 0.05 -0.04 3.22 3.33 3da5A1 GLY 113 H 0.05 0.35 -0.43 -0.55 8.43 7.84 3da5A1 GLY 113 HA2 0.07 0.04 0.30 -0.51 4.01 3.92 3da5A1 GLY 113 HA3 0.07 0.12 0.61 -0.51 4.01 4.30 3da5A1 ASP 114 H 0.06 0.15 0.15 -0.55 8.40 8.21 3da5A1 ASP 114 HA 0.08 0.19 0.65 -0.75 4.63 4.79 3da5A1 ASP 114 HB2 0.03 -0.02 0.12 -0.04 2.71 2.80 3da5A1 ASP 114 HB3 0.03 0.05 0.20 -0.04 2.70 2.94 3da5A1 LEU 115 H 0.05 0.24 -0.23 -0.55 8.37 7.87 3da5A1 LEU 115 HA -0.08 0.33 0.82 -0.75 4.35 4.67 3da5A1 LEU 115 HB2 -0.05 0.06 -0.03 -0.04 1.64 1.58 3da5A1 LEU 115 HB3 -0.02 -0.09 0.04 -0.04 1.64 1.53 3da5A1 LEU 115 HG -0.25 -0.02 -0.53 -0.04 1.64 0.80 3da5A1 LEU 115 HD13 -0.23 0.03 0.02 -0.04 0.93 0.70 3da5A1 LEU 115 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 3da5A1 VAL 116 H -0.22 0.75 0.29 -0.55 8.24 8.51 3da5A1 VAL 116 HA -0.16 0.16 0.83 -0.75 4.13 4.20 3da5A1 VAL 116 HB -0.35 0.01 -0.01 -0.04 2.12 1.74 3da5A1 VAL 116 HG13 -0.06 0.01 -0.29 -0.04 0.97 0.59 3da5A1 VAL 116 HG23 -0.90 0.01 -0.33 -0.04 0.95 -0.32 3da5A1 HIS 117 H -0.37 0.23 0.12 -0.55 8.41 7.85 3da5A1 HIS 117 HA -0.35 0.24 0.76 -0.75 4.63 4.53 3da5A1 HIS 117 HB2 -1.63 -0.01 0.09 -0.04 3.26 1.68 3da5A1 HIS 117 HB3 -0.61 -0.02 -0.08 -0.04 3.20 2.44 3da5A1 HIS 117 HD2 -0.01 -0.04 -0.11 -0.04 6.97 6.77 3da5A1 HIS 117 HE1 0.02 0.06 -0.11 -0.04 7.75 7.67 3da5A1 LEU 118 H -0.26 0.61 0.24 -0.55 8.37 8.41 3da5A1 LEU 118 HA -0.22 0.15 0.76 -0.75 4.35 4.29 3da5A1 LEU 118 HB2 -0.18 0.04 -0.03 -0.04 1.64 1.43 3da5A1 LEU 118 HB3 -0.12 0.02 -0.18 -0.04 1.64 1.32 3da5A1 LEU 118 HG -0.38 -0.01 -0.41 -0.04 1.64 0.80 3da5A1 LEU 118 HD13 -0.15 0.00 -0.27 -0.04 0.93 0.47 3da5A1 LEU 118 HD23 -0.34 0.03 -0.20 -0.04 0.89 0.34 3da5A1 LEU 119 H -0.16 0.19 0.10 -0.55 8.37 7.95 3da5A1 LEU 119 HA -0.26 0.29 0.94 -0.75 4.35 4.57 3da5A1 LEU 119 HB2 -0.65 -0.01 0.11 -0.04 1.64 1.04 3da5A1 LEU 119 HB3 -0.58 -0.08 -0.02 -0.04 1.64 0.92 3da5A1 LEU 119 HG -0.17 0.01 -0.08 -0.04 1.64 1.35 3da5A1 LEU 119 HD13 -0.51 0.04 -0.05 -0.04 0.93 0.38 3da5A1 LEU 119 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.65 3da5A1 PRO 120 HA -0.05 0.09 0.38 -0.51 4.44 4.35 3da5A1 PRO 120 HB2 -0.32 -0.01 -0.03 -0.04 2.28 1.88 3da5A1 PRO 120 HB3 0.09 0.03 -0.02 -0.04 2.02 2.08 3da5A1 PRO 120 HG2 -0.59 0.04 0.08 -0.04 2.03 1.52 3da5A1 PRO 120 HG3 -0.16 0.04 0.01 -0.04 2.03 1.88 3da5A1 PRO 120 HD2 -0.43 0.12 0.26 -0.04 3.68 3.58 3da5A1 PRO 120 HD3 -0.24 0.23 0.27 -0.04 3.65 3.87 3da5A1 GLN 121 H -0.38 0.13 -0.23 -0.55 8.47 7.44 3da5A1 GLN 121 HA 0.14 0.03 0.60 -0.75 4.36 4.38 3da5A1 GLN 121 HB2 -0.34 -0.07 0.09 -0.04 2.15 1.79 3da5A1 GLN 121 HB3 -0.55 -0.01 -0.08 -0.04 2.02 1.34 3da5A1 GLN 121 HG2 0.09 0.09 -0.01 -0.04 2.40 2.53 3da5A1 GLN 121 HG3 0.16 0.00 0.09 -0.04 2.39 2.60 3da5A1 GLN 121 HE21 0.13 0.23 -0.38 -0.04 6.97 6.91 3da5A1 GLN 121 HE22 0.18 0.46 -0.07 -0.04 7.69 8.22 3da5A1 PHE 122 H -0.13 0.35 -0.32 -0.55 8.34 7.68 3da5A1 PHE 122 HA -0.34 0.31 0.88 -0.75 4.62 4.72 3da5A1 PHE 122 HB2 -0.24 -0.00 0.10 -0.04 3.15 2.97 3da5A1 PHE 122 HB3 -0.27 -0.14 0.17 -0.04 3.06 2.78 3da5A1 PHE 122 HD2 -0.80 0.09 -0.15 -0.04 7.28 6.37 3da5A1 PHE 122 HE2 -0.39 0.13 -0.05 -0.04 7.38 7.04 3da5A1 PHE 122 HZ -0.34 0.01 0.05 -0.04 7.32 7.00 3da5A1 VAL 123 H 0.08 0.26 -0.12 -0.55 8.24 7.92 3da5A1 VAL 123 HA 0.10 0.32 1.03 -0.75 4.13 4.83 3da5A1 VAL 123 HB 0.05 0.04 -0.21 -0.04 2.12 1.95 3da5A1 VAL 123 HG13 0.03 -0.00 -0.33 -0.04 0.97 0.63 3da5A1 VAL 123 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 3da5A1 VAL 124 H 0.07 0.54 0.30 -0.55 8.24 8.60 3da5A1 VAL 124 HA 0.04 0.12 0.87 -0.75 4.13 4.41 3da5A1 VAL 124 HB 0.05 0.12 0.02 -0.04 2.12 2.28 3da5A1 VAL 124 HG13 0.10 0.00 -0.31 -0.04 0.97 0.71 3da5A1 VAL 124 HG23 0.06 0.02 -0.03 -0.04 0.95 0.95 3da5A1 PRO 125 HA -0.11 0.23 0.70 -0.51 4.44 4.75 3da5A1 PRO 125 HB2 -0.73 0.03 -0.03 -0.04 2.28 1.51 3da5A1 PRO 125 HB3 -0.08 0.00 0.07 -0.04 2.02 1.97 3da5A1 PRO 125 HG2 0.10 0.04 0.06 -0.04 2.03 2.18 3da5A1 PRO 125 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 3da5A1 PRO 125 HD2 0.04 0.21 0.22 -0.04 3.68 4.11 3da5A1 PRO 125 HD3 -0.02 0.05 0.14 -0.04 3.65 3.78 3da5A1 VAL 126 H -0.20 0.78 0.38 -0.55 8.24 8.65 3da5A1 VAL 126 HA -0.06 0.15 0.79 -0.75 4.13 4.26 3da5A1 VAL 126 HB -0.05 -0.12 -0.00 -0.04 2.12 1.91 3da5A1 VAL 126 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 3da5A1 VAL 126 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.71 3da5A1 TYR 127 H 0.16 0.17 0.12 -0.55 8.29 8.18 3da5A1 TYR 127 HA 0.04 0.34 0.94 -0.75 4.56 5.12 3da5A1 TYR 127 HB2 0.03 -0.05 0.10 -0.04 3.06 3.11 3da5A1 TYR 127 HB3 0.04 0.02 0.04 -0.04 2.98 3.05 3da5A1 TYR 127 HD2 0.04 0.04 -0.04 -0.04 7.15 7.15 3da5A1 TYR 127 HE2 -0.06 0.03 -0.06 -0.04 6.85 6.71 3da5A1 ASN 128 H 0.10 0.84 0.23 -0.55 8.53 9.16 3da5A1 ASN 128 HA 0.08 0.12 0.12 -0.75 4.76 4.32 3da5A1 ASN 128 HB2 0.04 0.03 0.00 -0.04 2.88 2.91 3da5A1 ASN 128 HB3 0.04 0.01 0.09 -0.04 2.79 2.88 3da5A1 ASN 128 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 3da5A1 ASN 128 HD22 0.02 -0.02 -0.20 -0.04 7.74 7.50