============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 27 1.000 42.798 -43.437 -32.595 -99.200 -91.000 TYR 32 0.840 37.880 -45.196 -30.527 -99.200 -91.000 TRP 36 1.040 42.402 -44.825 -45.546 -99.200 -91.000 TRP6 36 1.020 44.338 -43.485 -45.640 -99.200 -91.000 TYR 37 0.840 35.394 -38.940 -45.092 -99.200 -91.000 TRP 47 1.040 33.629 -43.571 -46.524 -99.200 -91.000 TRP6 47 1.020 32.438 -45.323 -47.580 -99.200 -91.000 TYR 60 0.840 36.941 -51.368 -49.726 -99.200 -91.000 PHE 68 1.000 41.296 -46.643 -54.242 -99.200 -91.000 TYR 80 0.840 49.599 -50.558 -43.330 -99.200 -91.000 TYR 94 0.840 43.241 -40.622 -52.098 -99.200 -91.000 TYR 95 0.840 42.319 -34.271 -46.265 -99.200 -91.000 PHE 102 1.000 34.156 -32.615 -29.399 -99.200 -91.000 TYR 104 0.840 40.392 -35.743 -32.408 -99.200 -91.000 TRP 105 1.040 38.547 -34.360 -40.710 -99.200 -91.000 TRP6 105 1.020 37.802 -35.809 -42.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3miqH1 GLN 2 HA -0.02 -0.07 0.24 -0.75 4.36 3.76 3miqH1 GLN 2 HB2 0.01 -0.04 0.04 -0.04 2.15 2.13 3miqH1 GLN 2 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.95 3miqH1 GLN 2 HG2 -0.04 0.08 -0.23 -0.04 2.40 2.17 3miqH1 GLN 2 HG3 0.04 -0.05 -0.00 -0.04 2.39 2.34 3miqH1 GLN 2 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.92 3miqH1 GLN 2 HE22 0.11 0.00 -0.02 -0.04 7.69 7.75 3miqH1 VAL 3 H -0.17 0.03 0.10 -0.55 8.24 7.66 3miqH1 VAL 3 HA -0.05 0.29 0.27 -0.75 4.13 3.89 3miqH1 VAL 3 HB -0.14 0.00 -0.03 -0.04 2.12 1.91 3miqH1 VAL 3 HG13 -0.47 0.00 0.08 -0.04 0.97 0.54 3miqH1 VAL 3 HG23 -1.01 -0.03 -0.23 -0.04 0.95 -0.36 3miqH1 GLN 4 H 0.01 0.50 0.33 -0.55 8.47 8.76 3miqH1 GLN 4 HA 0.01 0.06 0.76 -0.75 4.36 4.45 3miqH1 GLN 4 HB2 -0.00 0.15 -0.30 -0.04 2.15 1.95 3miqH1 GLN 4 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 3miqH1 GLN 4 HG2 0.03 -0.02 -0.18 -0.04 2.40 2.19 3miqH1 GLN 4 HG3 0.04 0.01 0.08 -0.04 2.39 2.48 3miqH1 GLN 4 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 3miqH1 GLN 4 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.62 3miqH1 LEU 5 H 0.06 0.26 0.15 -0.55 8.37 8.30 3miqH1 LEU 5 HA 0.01 0.33 0.96 -0.75 4.35 4.90 3miqH1 LEU 5 HB2 0.08 0.01 -0.20 -0.04 1.64 1.49 3miqH1 LEU 5 HB3 0.01 -0.08 -0.15 -0.04 1.64 1.37 3miqH1 LEU 5 HG 0.05 -0.03 -0.43 -0.04 1.64 1.19 3miqH1 LEU 5 HD13 -0.04 -0.02 -0.40 -0.04 0.93 0.43 3miqH1 LEU 5 HD23 0.11 0.05 -0.18 -0.04 0.89 0.83 3miqH1 VAL 6 H 0.00 0.46 0.17 -0.55 8.24 8.33 3miqH1 VAL 6 HA 0.05 0.08 1.16 -0.75 4.13 4.68 3miqH1 VAL 6 HB 0.01 -0.02 0.24 -0.04 2.12 2.31 3miqH1 VAL 6 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 3miqH1 VAL 6 HG23 0.02 0.02 -0.17 -0.04 0.95 0.77 3miqH1 GLU 7 H 0.07 -0.00 0.19 -0.55 8.60 8.32 3miqH1 GLU 7 HA 0.14 0.27 0.95 -0.75 4.29 4.90 3miqH1 GLU 7 HB2 0.13 -0.01 -0.11 -0.04 2.09 2.06 3miqH1 GLU 7 HB3 0.31 0.09 0.03 -0.04 1.99 2.38 3miqH1 GLU 7 HG2 0.22 0.09 -0.05 -0.04 2.34 2.55 3miqH1 GLU 7 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 3miqH1 SER 8 H 0.16 0.78 0.52 -0.55 8.46 9.37 3miqH1 SER 8 HA 0.06 0.07 0.58 -0.75 4.49 4.44 3miqH1 SER 8 HB2 0.04 -0.00 0.08 -0.04 3.95 4.03 3miqH1 SER 8 HB3 0.04 0.07 0.13 -0.04 3.93 4.14 3miqH1 GLY 9 H 0.02 0.17 0.21 -0.55 8.43 8.29 3miqH1 GLY 9 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 3miqH1 GLY 9 HA3 -0.02 0.20 0.87 -0.51 4.01 4.55 3miqH1 GLY 10 H -0.00 -0.09 -0.01 -0.55 8.43 7.79 3miqH1 GLY 10 HA2 -0.07 0.02 0.24 -0.51 4.01 3.69 3miqH1 GLY 10 HA3 -0.01 0.02 0.25 -0.51 4.01 3.75 3miqH1 ALA 11 H -0.04 0.25 0.40 -0.55 8.40 8.45 3miqH1 ALA 11 HA -0.02 0.02 0.52 -0.75 4.34 4.11 3miqH1 ALA 11 HB3 -0.03 0.05 -0.04 -0.04 1.41 1.35 3miqH1 LEU 12 H -0.01 0.13 0.18 -0.55 8.37 8.12 3miqH1 LEU 12 HA -0.01 0.23 0.95 -0.75 4.35 4.77 3miqH1 LEU 12 HB2 -0.00 -0.03 0.12 -0.04 1.64 1.69 3miqH1 LEU 12 HB3 -0.01 -0.04 0.20 -0.04 1.64 1.75 3miqH1 LEU 12 HG -0.01 -0.03 -0.26 -0.04 1.64 1.31 3miqH1 LEU 12 HD13 0.00 0.08 -0.03 -0.04 0.93 0.94 3miqH1 LEU 12 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 3miqH1 VAL 13 H -0.01 0.75 0.37 -0.55 8.24 8.80 3miqH1 VAL 13 HA -0.02 0.11 0.70 -0.75 4.13 4.17 3miqH1 VAL 13 HB -0.03 0.03 0.07 -0.04 2.12 2.14 3miqH1 VAL 13 HG13 -0.05 0.02 -0.40 -0.04 0.97 0.50 3miqH1 VAL 13 HG23 -0.03 0.02 -0.35 -0.04 0.95 0.55 3miqH1 GLN 14 H -0.01 0.11 0.11 -0.55 8.47 8.13 3miqH1 GLN 14 HA -0.00 0.16 0.40 -0.75 4.36 4.17 3miqH1 GLN 14 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.16 3miqH1 GLN 14 HB3 -0.00 0.08 0.01 -0.04 2.02 2.06 3miqH1 GLN 14 HG2 -0.00 0.00 0.04 -0.04 2.40 2.40 3miqH1 GLN 14 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.38 3miqH1 GLN 14 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 3miqH1 GLN 14 HE22 -0.01 0.08 -0.00 -0.04 7.69 7.72 3miqH1 PRO 15 HA 0.01 0.16 0.24 -0.51 4.44 4.34 3miqH1 PRO 15 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 3miqH1 PRO 15 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 3miqH1 PRO 15 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 3miqH1 PRO 15 HG3 0.01 0.08 -0.06 -0.04 2.03 2.01 3miqH1 PRO 15 HD2 -0.00 0.06 0.05 -0.04 3.68 3.75 3miqH1 PRO 15 HD3 0.00 0.06 -0.18 -0.04 3.65 3.49 3miqH1 GLY 16 H 0.01 0.88 0.19 -0.55 8.43 8.96 3miqH1 GLY 16 HA2 -0.00 -0.04 0.33 -0.51 4.01 3.79 3miqH1 GLY 16 HA3 -0.00 0.07 0.56 -0.51 4.01 4.13 3miqH1 GLY 17 H -0.01 0.48 -0.29 -0.55 8.43 8.07 3miqH1 GLY 17 HA2 -0.02 0.05 0.42 -0.51 4.01 3.95 3miqH1 GLY 17 HA3 -0.02 0.04 0.29 -0.51 4.01 3.81 3miqH1 SER 18 H -0.04 0.16 0.22 -0.55 8.46 8.25 3miqH1 SER 18 HA -0.07 0.26 0.93 -0.75 4.49 4.85 3miqH1 SER 18 HB2 -0.05 -0.07 0.08 -0.04 3.95 3.87 3miqH1 SER 18 HB3 -0.07 0.13 0.20 -0.04 3.93 4.15 3miqH1 LEU 19 H -0.14 0.66 0.34 -0.55 8.37 8.68 3miqH1 LEU 19 HA -0.11 0.08 0.61 -0.75 4.35 4.19 3miqH1 LEU 19 HB2 -0.12 0.04 -0.39 -0.04 1.64 1.13 3miqH1 LEU 19 HB3 -0.23 -0.04 -0.11 -0.04 1.64 1.22 3miqH1 LEU 19 HG -0.17 -0.01 -0.18 -0.04 1.64 1.24 3miqH1 LEU 19 HD13 -0.08 0.04 0.04 -0.04 0.93 0.89 3miqH1 LEU 19 HD23 -0.15 -0.02 -0.11 -0.04 0.89 0.57 3miqH1 ARG 20 H -0.12 0.25 0.10 -0.55 8.46 8.14 3miqH1 ARG 20 HA -0.20 0.26 1.12 -0.75 4.34 4.77 3miqH1 ARG 20 HB2 -0.10 -0.05 -0.08 -0.04 1.90 1.63 3miqH1 ARG 20 HB3 -0.06 -0.00 0.13 -0.04 1.80 1.83 3miqH1 ARG 20 HG2 -0.11 0.05 -0.11 -0.04 1.67 1.46 3miqH1 ARG 20 HG3 -0.11 -0.04 -0.05 -0.04 1.67 1.43 3miqH1 ARG 20 HD2 0.09 0.16 -0.28 -0.04 3.22 3.14 3miqH1 ARG 20 HD3 -0.15 -0.06 -0.13 -0.04 3.22 2.84 3miqH1 LEU 21 H -0.34 0.48 0.22 -0.55 8.37 8.18 3miqH1 LEU 21 HA -0.09 0.15 0.69 -0.75 4.35 4.34 3miqH1 LEU 21 HB2 -0.84 -0.08 0.04 -0.04 1.64 0.73 3miqH1 LEU 21 HB3 -0.21 0.02 0.05 -0.04 1.64 1.46 3miqH1 LEU 21 HG -0.59 0.06 -0.06 -0.04 1.64 1.01 3miqH1 LEU 21 HD13 -0.66 -0.00 -0.11 -0.04 0.93 0.11 3miqH1 LEU 21 HD23 -0.23 -0.01 -0.33 -0.04 0.89 0.28 3miqH1 SER 22 H 0.15 0.68 0.46 -0.55 8.46 9.21 3miqH1 SER 22 HA 0.24 0.22 0.80 -0.75 4.49 5.00 3miqH1 SER 22 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.91 3miqH1 SER 22 HB3 0.25 0.04 -0.18 -0.04 3.93 4.00 3miqH1 CYS 23 H 0.03 0.57 0.34 -0.55 8.50 8.89 3miqH1 CYS 23 HA 0.06 0.32 0.98 -0.75 4.58 5.19 3miqH1 CYS 23 HB2 -0.08 -0.03 -0.18 -0.04 2.97 2.64 3miqH1 CYS 23 HB3 -0.12 -0.00 0.02 -0.04 2.97 2.82 3miqH1 ALA 24 H -0.01 0.61 0.31 -0.55 8.40 8.76 3miqH1 ALA 24 HA -0.08 0.20 0.92 -0.75 4.34 4.63 3miqH1 ALA 24 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 3miqH1 ALA 25 H -0.13 0.66 0.45 -0.55 8.40 8.83 3miqH1 ALA 25 HA -0.09 0.24 1.06 -0.75 4.34 4.79 3miqH1 ALA 25 HB3 -0.38 -0.02 0.01 -0.04 1.41 0.98 3miqH1 SER 26 H -0.10 0.59 0.39 -0.55 8.46 8.80 3miqH1 SER 26 HA -0.19 0.11 0.71 -0.75 4.49 4.38 3miqH1 SER 26 HB2 -0.06 0.03 0.04 -0.04 3.95 3.92 3miqH1 SER 26 HB3 -0.07 0.04 0.03 -0.04 3.93 3.88 3miqH1 GLY 27 H -0.10 0.15 0.08 -0.55 8.43 8.02 3miqH1 GLY 27 HA2 -0.01 0.09 0.22 -0.51 4.01 3.80 3miqH1 GLY 27 HA3 0.02 0.15 0.43 -0.51 4.01 4.10 3miqH1 PHE 28 H -0.30 0.24 -0.20 -0.55 8.34 7.52 3miqH1 PHE 28 HA -0.02 0.13 0.49 -0.75 4.62 4.47 3miqH1 PHE 28 HB2 -0.11 0.04 -0.04 -0.04 3.15 3.00 3miqH1 PHE 28 HB3 -0.20 0.11 -0.32 -0.04 3.06 2.60 3miqH1 PHE 28 HD2 -0.12 0.14 -0.44 -0.04 7.28 6.82 3miqH1 PHE 28 HE2 -0.13 0.02 -0.22 -0.04 7.38 7.01 3miqH1 PHE 28 HZ -0.14 -0.02 -0.21 -0.04 7.32 6.91 3miqH1 PRO 29 HA -0.08 0.12 0.58 -0.51 4.44 4.56 3miqH1 PRO 29 HB2 0.11 -0.07 -0.05 -0.04 2.28 2.23 3miqH1 PRO 29 HB3 0.04 0.08 0.05 -0.04 2.02 2.15 3miqH1 PRO 29 HG2 0.13 0.06 0.04 -0.04 2.03 2.22 3miqH1 PRO 29 HG3 0.08 0.07 0.03 -0.04 2.03 2.17 3miqH1 PRO 29 HD2 0.49 0.10 0.13 -0.04 3.68 4.35 3miqH1 PRO 29 HD3 0.22 0.16 0.18 -0.04 3.65 4.17 3miqH1 VAL 30 H -0.12 0.24 0.19 -0.55 8.24 8.00 3miqH1 VAL 30 HA 0.17 0.11 0.32 -0.75 4.13 3.99 3miqH1 VAL 30 HB -0.18 0.07 0.08 -0.04 2.12 2.05 3miqH1 VAL 30 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.73 3miqH1 VAL 30 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 3miqH1 ASN 31 H 0.06 -0.01 -0.49 -0.55 8.53 7.55 3miqH1 ASN 31 HA 0.07 0.34 0.89 -0.75 4.76 5.30 3miqH1 ASN 31 HB2 0.03 0.08 0.15 -0.04 2.88 3.10 3miqH1 ASN 31 HB3 0.03 -0.10 -0.01 -0.04 2.79 2.67 3miqH1 ASN 31 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 3miqH1 ASN 31 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 3miqH1 ARG 32 H 0.20 0.27 -0.28 -0.55 8.46 8.09 3miqH1 ARG 32 HA -0.07 0.17 0.79 -0.75 4.34 4.47 3miqH1 ARG 32 HB2 0.14 0.11 0.02 -0.04 1.90 2.13 3miqH1 ARG 32 HB3 -0.28 -0.03 0.11 -0.04 1.80 1.57 3miqH1 ARG 32 HG2 0.03 -0.08 -0.35 -0.04 1.67 1.23 3miqH1 ARG 32 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.60 3miqH1 ARG 32 HD2 -0.10 -0.04 0.08 -0.04 3.22 3.12 3miqH1 ARG 32 HD3 -0.04 0.18 0.08 -0.04 3.22 3.40 3miqH1 TYR 33 H 0.21 0.22 -0.02 -0.55 8.29 8.15 3miqH1 TYR 33 HA -0.01 0.10 0.85 -0.75 4.56 4.75 3miqH1 TYR 33 HB2 0.07 0.01 -0.10 -0.04 3.06 3.00 3miqH1 TYR 33 HB3 -0.08 0.03 -0.04 -0.04 2.98 2.86 3miqH1 TYR 33 HD2 0.05 0.11 -0.07 -0.04 7.15 7.21 3miqH1 TYR 33 HE2 0.00 -0.04 0.03 -0.04 6.85 6.81 3miqH1 SER 34 H 0.08 0.09 0.15 -0.55 8.46 8.23 3miqH1 SER 34 HA 0.07 0.31 0.55 -0.75 4.49 4.66 3miqH1 SER 34 HB2 0.03 0.06 -0.09 -0.04 3.95 3.91 3miqH1 SER 34 HB3 0.02 -0.22 0.10 -0.04 3.93 3.79 3miqH1 MET 35 H 0.08 0.32 0.29 -0.55 8.47 8.62 3miqH1 MET 35 HA 0.01 0.26 0.98 -0.75 4.52 5.01 3miqH1 MET 35 HB2 0.07 -0.07 0.07 -0.04 2.15 2.18 3miqH1 MET 35 HB3 -0.03 -0.03 0.03 -0.04 2.03 1.95 3miqH1 MET 35 HG2 0.12 0.19 -0.08 -0.04 2.63 2.81 3miqH1 MET 35 HG3 0.08 -0.02 -0.01 -0.04 2.56 2.57 3miqH1 MET 35 HE3 0.02 -0.02 -0.14 -0.04 2.10 1.92 3miqH1 ARG 36 H -0.03 0.54 0.37 -0.55 8.46 8.79 3miqH1 ARG 36 HA 0.24 0.19 1.14 -0.75 4.34 5.16 3miqH1 ARG 36 HB2 0.17 0.00 -0.02 -0.04 1.90 2.01 3miqH1 ARG 36 HB3 0.38 0.00 -0.03 -0.04 1.80 2.12 3miqH1 ARG 36 HG2 0.68 0.10 0.00 -0.04 1.67 2.41 3miqH1 ARG 36 HG3 0.19 -0.02 -0.27 -0.04 1.67 1.53 3miqH1 ARG 36 HD2 0.05 -0.01 -0.14 -0.04 3.22 3.08 3miqH1 ARG 36 HD3 -0.19 -0.03 -0.15 -0.04 3.22 2.81 3miqH1 TRP 37 H 0.34 0.62 0.39 -0.55 7.97 8.78 3miqH1 TRP 37 HA 0.30 0.30 1.14 -0.75 4.62 5.60 3miqH1 TRP 37 HB2 0.08 -0.13 0.12 -0.04 3.23 3.26 3miqH1 TRP 37 HB3 0.21 0.10 -0.01 -0.04 3.23 3.49 3miqH1 TRP 37 HD1 0.09 -0.04 -0.22 -0.04 7.22 7.01 3miqH1 TRP 37 HE1 0.08 0.08 -0.38 -0.04 10.20 9.94 3miqH1 TRP 37 HE3 0.28 0.13 -0.23 -0.04 7.59 7.73 3miqH1 TRP 37 HZ2 0.02 0.08 -0.49 -0.04 7.44 7.02 3miqH1 TRP 37 HZ3 0.13 0.01 -0.30 -0.04 7.13 6.93 3miqH1 TRP 37 HH2 0.04 0.06 -0.34 -0.04 7.19 6.90 3miqH1 TYR 38 H 0.71 0.71 0.35 -0.55 8.29 9.52 3miqH1 TYR 38 HA 0.25 0.14 1.04 -0.75 4.56 5.24 3miqH1 TYR 38 HB2 0.59 -0.03 -0.04 -0.04 3.06 3.53 3miqH1 TYR 38 HB3 0.28 0.00 -0.03 -0.04 2.98 3.19 3miqH1 TYR 38 HD2 0.36 -0.01 -0.52 -0.04 7.15 6.94 3miqH1 TYR 38 HE2 0.22 0.01 -0.20 -0.04 6.85 6.84 3miqH1 ARG 39 H 0.21 0.64 0.37 -0.55 8.46 9.13 3miqH1 ARG 39 HA -0.04 0.27 0.82 -0.75 4.34 4.64 3miqH1 ARG 39 HB2 -0.55 0.05 -0.13 -0.04 1.90 1.23 3miqH1 ARG 39 HB3 -1.11 0.01 -0.10 -0.04 1.80 0.56 3miqH1 ARG 39 HG2 -0.10 -0.05 -0.19 -0.04 1.67 1.29 3miqH1 ARG 39 HG3 -0.03 -0.02 0.09 -0.04 1.67 1.67 3miqH1 ARG 39 HD2 -0.03 -0.05 -0.11 -0.04 3.22 2.99 3miqH1 ARG 39 HD3 -0.12 0.06 -0.23 -0.04 3.22 2.88 3miqH1 GLN 40 H 0.05 0.60 0.24 -0.55 8.47 8.81 3miqH1 GLN 40 HA 0.04 0.17 0.86 -0.75 4.36 4.67 3miqH1 GLN 40 HB2 0.03 -0.10 -0.06 -0.04 2.15 1.98 3miqH1 GLN 40 HB3 0.20 -0.04 0.15 -0.04 2.02 2.28 3miqH1 GLN 40 HG2 0.03 0.09 -0.11 -0.04 2.40 2.37 3miqH1 GLN 40 HG3 0.00 0.15 -0.16 -0.04 2.39 2.34 3miqH1 GLN 40 HE21 -0.10 -0.08 0.04 -0.04 6.97 6.78 3miqH1 GLN 40 HE22 -0.04 0.49 0.13 -0.04 7.69 8.23 3miqH1 ALA 41 H 0.02 0.15 -0.02 -0.55 8.40 8.00 3miqH1 ALA 41 HA 0.02 0.11 0.55 -0.75 4.34 4.27 3miqH1 ALA 41 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 3miqH1 PRO 42 HA 0.02 0.05 0.53 -0.51 4.44 4.52 3miqH1 PRO 42 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 3miqH1 PRO 42 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 3miqH1 PRO 42 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 3miqH1 PRO 42 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 3miqH1 PRO 42 HD2 0.02 0.11 0.13 -0.04 3.68 3.90 3miqH1 PRO 42 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 3miqH1 GLY 43 H 0.00 0.12 0.15 -0.55 8.43 8.16 3miqH1 GLY 43 HA2 -0.00 -0.00 0.31 -0.51 4.01 3.81 3miqH1 GLY 43 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 3miqH1 LYS 44 H 0.00 0.32 -0.23 -0.55 8.42 7.97 3miqH1 LYS 44 HA 0.01 0.11 0.45 -0.75 4.32 4.14 3miqH1 LYS 44 HB2 0.01 -0.08 -0.26 -0.04 1.87 1.51 3miqH1 LYS 44 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 3miqH1 LYS 44 HG2 0.01 -0.03 0.13 -0.04 1.46 1.53 3miqH1 LYS 44 HG3 0.01 0.17 -0.20 -0.04 1.46 1.41 3miqH1 LYS 44 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 3miqH1 LYS 44 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 3miqH1 LYS 44 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 3miqH1 LYS 44 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 3miqH1 GLU 45 H 0.02 0.11 0.09 -0.55 8.60 8.28 3miqH1 GLU 45 HA -0.01 0.05 0.54 -0.75 4.29 4.12 3miqH1 GLU 45 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 3miqH1 GLU 45 HB3 0.04 0.12 0.04 -0.04 1.99 2.14 3miqH1 GLU 45 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 3miqH1 GLU 45 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 3miqH1 ARG 46 H -0.04 0.07 0.16 -0.55 8.46 8.10 3miqH1 ARG 46 HA 0.04 0.12 0.53 -0.75 4.34 4.27 3miqH1 ARG 46 HB2 -0.22 -0.00 0.12 -0.04 1.90 1.76 3miqH1 ARG 46 HB3 -0.05 -0.03 -0.02 -0.04 1.80 1.65 3miqH1 ARG 46 HG2 0.08 -0.03 -0.18 -0.04 1.67 1.51 3miqH1 ARG 46 HG3 -0.12 0.02 -0.16 -0.04 1.67 1.37 3miqH1 ARG 46 HD2 -1.05 -0.01 -0.09 -0.04 3.22 2.03 3miqH1 ARG 46 HD3 -1.30 -0.03 -0.14 -0.04 3.22 1.72 3miqH1 GLU 47 H 0.21 0.55 0.35 -0.55 8.60 9.16 3miqH1 GLU 47 HA 0.22 0.07 0.80 -0.75 4.29 4.63 3miqH1 GLU 47 HB2 0.09 0.08 -0.02 -0.04 2.09 2.20 3miqH1 GLU 47 HB3 0.07 0.09 0.20 -0.04 1.99 2.31 3miqH1 GLU 47 HG2 0.05 0.11 -0.26 -0.04 2.34 2.20 3miqH1 GLU 47 HG3 0.09 -0.05 0.03 -0.04 2.34 2.36 3miqH1 TRP 48 H 0.31 0.13 0.15 -0.55 7.97 8.01 3miqH1 TRP 48 HA -0.77 0.09 0.65 -0.75 4.62 3.83 3miqH1 TRP 48 HB2 -0.43 0.01 0.03 -0.04 3.23 2.80 3miqH1 TRP 48 HB3 -0.11 -0.03 0.09 -0.04 3.23 3.15 3miqH1 TRP 48 HD1 -0.67 0.01 -0.04 -0.04 7.22 6.47 3miqH1 TRP 48 HE1 -0.07 0.14 -0.31 -0.04 10.20 9.92 3miqH1 TRP 48 HE3 -0.02 -0.03 -0.15 -0.04 7.59 7.34 3miqH1 TRP 48 HZ2 -0.07 0.01 -0.38 -0.04 7.44 6.96 3miqH1 TRP 48 HZ3 0.01 0.01 -0.30 -0.04 7.13 6.80 3miqH1 TRP 48 HH2 -0.02 -0.04 -0.51 -0.04 7.19 6.58 3miqH1 VAL 49 H -0.75 0.63 0.47 -0.55 8.24 8.04 3miqH1 VAL 49 HA -0.50 0.13 0.96 -0.75 4.13 3.96 3miqH1 VAL 49 HB 0.03 0.06 -0.09 -0.04 2.12 2.08 3miqH1 VAL 49 HG13 0.18 -0.01 -0.24 -0.04 0.97 0.86 3miqH1 VAL 49 HG23 0.01 0.03 -0.25 -0.04 0.95 0.69 3miqH1 ALA 50 H -0.46 0.38 0.41 -0.55 8.40 8.19 3miqH1 ALA 50 HA -0.59 0.27 0.80 -0.75 4.34 4.06 3miqH1 ALA 50 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 3miqH1 GLY 51 H -0.03 0.52 0.42 -0.55 8.43 8.79 3miqH1 GLY 51 HA2 0.24 0.23 0.72 -0.51 4.01 4.70 3miqH1 GLY 51 HA3 0.35 -0.00 0.42 -0.51 4.01 4.26 3miqH1 MET 52 H 0.12 0.58 0.36 -0.55 8.47 8.98 3miqH1 MET 52 HA 0.06 0.22 0.79 -0.75 4.52 4.84 3miqH1 MET 52 HB2 0.07 0.09 0.15 -0.04 2.15 2.42 3miqH1 MET 52 HB3 0.09 -0.06 -0.05 -0.04 2.03 1.97 3miqH1 MET 52 HG2 0.11 -0.06 0.08 -0.04 2.63 2.71 3miqH1 MET 52 HG3 0.08 0.16 -0.14 -0.04 2.56 2.62 3miqH1 MET 52 HE3 0.08 -0.00 0.00 -0.04 2.10 2.13 3miqH1 SER 53 H 0.04 0.49 0.21 -0.55 8.46 8.66 3miqH1 SER 53 HA 0.02 0.06 0.37 -0.75 4.49 4.19 3miqH1 SER 53 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 3miqH1 SER 53 HB3 0.02 0.11 0.09 -0.04 3.93 4.11 3miqH1 SER 54 H 0.00 0.12 0.06 -0.55 8.46 8.11 3miqH1 SER 54 HA 0.03 0.24 -0.21 -0.75 4.49 3.80 3miqH1 SER 54 HB2 -0.07 0.13 -0.41 -0.04 3.95 3.56 3miqH1 SER 54 HB3 -0.05 -0.06 -0.08 -0.04 3.93 3.70 3miqH1 ALA 55 H 0.00 -0.02 -0.29 -0.55 8.40 7.55 3miqH1 ALA 55 HA 0.00 0.23 0.29 -0.75 4.34 4.11 3miqH1 ALA 55 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 3miqH1 GLY 56 H 0.03 0.36 -0.65 -0.55 8.43 7.62 3miqH1 GLY 56 HA2 0.05 0.08 0.24 -0.51 4.01 3.87 3miqH1 GLY 56 HA3 0.04 0.15 0.54 -0.51 4.01 4.23 3miqH1 ASP 57 H 0.03 -0.03 -0.47 -0.55 8.40 7.38 3miqH1 ASP 57 HA 0.03 0.17 0.32 -0.75 4.63 4.41 3miqH1 ASP 57 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 3miqH1 ASP 57 HB3 0.02 0.06 -0.01 -0.04 2.70 2.73 3miqH1 ARG 58 H 0.04 0.00 -0.31 -0.55 8.46 7.64 3miqH1 ARG 58 HA 0.05 0.25 0.98 -0.75 4.34 4.86 3miqH1 ARG 58 HB2 0.03 -0.16 -0.02 -0.04 1.90 1.71 3miqH1 ARG 58 HB3 0.04 0.06 -0.11 -0.04 1.80 1.74 3miqH1 ARG 58 HG2 0.03 0.04 -0.02 -0.04 1.67 1.68 3miqH1 ARG 58 HG3 0.03 0.27 -0.22 -0.04 1.67 1.72 3miqH1 ARG 58 HD2 0.02 0.05 -0.12 -0.04 3.22 3.13 3miqH1 ARG 58 HD3 0.02 -0.14 -0.13 -0.04 3.22 2.92 3miqH1 SER 59 H 0.07 0.26 0.20 -0.55 8.46 8.45 3miqH1 SER 59 HA 0.01 0.28 1.15 -0.75 4.49 5.18 3miqH1 SER 59 HB2 0.15 -0.02 0.11 -0.04 3.95 4.15 3miqH1 SER 59 HB3 -0.08 0.01 0.11 -0.04 3.93 3.92 3miqH1 SER 60 H -0.10 0.61 0.37 -0.55 8.46 8.80 3miqH1 SER 60 HA 0.13 0.18 0.96 -0.75 4.49 5.01 3miqH1 SER 60 HB2 0.33 -0.04 -0.05 -0.04 3.95 4.14 3miqH1 SER 60 HB3 0.33 0.04 -0.02 -0.04 3.93 4.25 3miqH1 TYR 61 H 0.30 0.25 0.20 -0.55 8.29 8.49 3miqH1 TYR 61 HA -0.34 0.26 1.01 -0.75 4.56 4.73 3miqH1 TYR 61 HB2 -0.04 -0.04 0.02 -0.04 3.06 2.96 3miqH1 TYR 61 HB3 -0.15 0.06 0.07 -0.04 2.98 2.92 3miqH1 TYR 61 HD2 0.02 0.02 -0.10 -0.04 7.15 7.05 3miqH1 TYR 61 HE2 0.07 -0.04 -0.17 -0.04 6.85 6.66 3miqH1 GLU 62 H -0.46 0.51 0.24 -0.55 8.60 8.35 3miqH1 GLU 62 HA 0.17 0.11 0.69 -0.75 4.29 4.51 3miqH1 GLU 62 HB2 0.04 -0.07 0.16 -0.04 2.09 2.18 3miqH1 GLU 62 HB3 -0.27 0.17 0.11 -0.04 1.99 1.96 3miqH1 GLU 62 HG2 -0.30 0.13 0.22 -0.04 2.34 2.34 3miqH1 GLU 62 HG3 -0.15 -0.29 -0.14 -0.04 2.34 1.72 3miqH1 ASP 63 H 0.06 0.16 0.18 -0.55 8.40 8.26 3miqH1 ASP 63 HA 0.01 0.09 0.25 -0.75 4.63 4.24 3miqH1 ASP 63 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 3miqH1 ASP 63 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 3miqH1 SER 64 H -0.04 0.05 -0.20 -0.55 8.46 7.71 3miqH1 SER 64 HA -0.07 0.11 0.23 -0.75 4.49 4.01 3miqH1 SER 64 HB2 -0.07 0.04 0.08 -0.04 3.95 3.96 3miqH1 SER 64 HB3 -0.04 -0.04 0.07 -0.04 3.93 3.89 3miqH1 VAL 65 H -0.18 0.30 -0.38 -0.55 8.24 7.43 3miqH1 VAL 65 HA -0.44 0.29 1.02 -0.75 4.13 4.24 3miqH1 VAL 65 HB -1.69 -0.05 0.08 -0.04 2.12 0.41 3miqH1 VAL 65 HG13 -0.47 -0.00 -0.20 -0.04 0.97 0.26 3miqH1 VAL 65 HG23 -0.22 -0.01 -0.09 -0.04 0.95 0.59 3miqH1 LYS 66 H -0.13 0.28 -0.03 -0.55 8.42 7.98 3miqH1 LYS 66 HA -0.26 -0.06 0.42 -0.75 4.32 3.66 3miqH1 LYS 66 HB2 -0.00 0.01 -0.01 -0.04 1.87 1.83 3miqH1 LYS 66 HB3 -0.05 0.13 0.15 -0.04 1.79 1.98 3miqH1 LYS 66 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.37 3miqH1 LYS 66 HG3 -0.07 0.04 -0.19 -0.04 1.46 1.20 3miqH1 LYS 66 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 3miqH1 LYS 66 HD3 0.11 -0.04 0.02 -0.04 1.68 1.73 3miqH1 LYS 66 HE2 0.05 0.00 0.00 -0.04 2.99 3.00 3miqH1 LYS 66 HE3 0.13 -0.02 0.04 -0.04 2.99 3.09 3miqH1 GLY 67 H -0.34 0.14 0.24 -0.55 8.43 7.93 3miqH1 GLY 67 HA2 -0.13 -0.03 0.35 -0.51 4.01 3.69 3miqH1 GLY 67 HA3 -0.10 0.14 0.61 -0.51 4.01 4.15 3miqH1 ARG 68 H -0.18 0.50 -0.05 -0.55 8.46 8.17 3miqH1 ARG 68 HA -0.01 0.14 0.89 -0.75 4.34 4.61 3miqH1 ARG 68 HB2 -0.16 -0.01 0.06 -0.04 1.90 1.74 3miqH1 ARG 68 HB3 0.07 0.25 0.08 -0.04 1.80 2.15 3miqH1 ARG 68 HG2 -0.05 -0.02 -0.21 -0.04 1.67 1.35 3miqH1 ARG 68 HG3 -0.12 0.06 -0.28 -0.04 1.67 1.29 3miqH1 ARG 68 HD2 -0.02 0.16 0.03 -0.04 3.22 3.34 3miqH1 ARG 68 HD3 -0.06 -0.08 -0.03 -0.04 3.22 3.02 3miqH1 PHE 69 H -0.07 0.24 0.22 -0.55 8.34 8.18 3miqH1 PHE 69 HA -0.11 0.41 1.06 -0.75 4.62 5.23 3miqH1 PHE 69 HB2 -0.06 -0.07 0.01 -0.04 3.15 2.99 3miqH1 PHE 69 HB3 -0.01 -0.04 -0.05 -0.04 3.06 2.92 3miqH1 PHE 69 HD2 -0.05 -0.06 -0.49 -0.04 7.28 6.64 3miqH1 PHE 69 HE2 0.05 0.03 -0.12 -0.04 7.38 7.30 3miqH1 PHE 69 HZ 0.03 -0.00 -0.09 -0.04 7.32 7.22 3miqH1 THR 70 H 0.03 0.58 0.20 -0.55 8.28 8.54 3miqH1 THR 70 HA 0.17 0.10 0.76 -0.75 4.39 4.67 3miqH1 THR 70 HB 0.02 -0.07 0.05 -0.04 4.32 4.27 3miqH1 THR 70 HG23 0.09 0.00 -0.18 -0.04 1.22 1.09 3miqH1 ILE 71 H 0.48 0.13 0.09 -0.55 8.25 8.40 3miqH1 ILE 71 HA 0.16 0.26 0.85 -0.75 4.18 4.70 3miqH1 ILE 71 HB 0.18 -0.07 0.04 -0.04 1.89 2.01 3miqH1 ILE 71 HG12 0.27 0.02 -0.03 -0.04 1.49 1.70 3miqH1 ILE 71 HG13 0.44 0.19 0.11 -0.04 1.21 1.91 3miqH1 ILE 71 HG23 0.08 0.00 -0.14 -0.04 0.93 0.83 3miqH1 ILE 71 HD13 0.31 -0.04 -0.23 -0.04 0.88 0.87 3miqH1 SER 72 H 0.25 0.50 0.33 -0.55 8.46 8.99 3miqH1 SER 72 HA 0.16 0.12 0.50 -0.75 4.49 4.51 3miqH1 SER 72 HB2 0.13 -0.01 0.09 -0.04 3.95 4.12 3miqH1 SER 72 HB3 0.12 0.13 -0.21 -0.04 3.93 3.93 3miqH1 ARG 73 H 0.16 0.27 0.20 -0.55 8.46 8.55 3miqH1 ARG 73 HA 0.18 0.14 0.83 -0.75 4.34 4.74 3miqH1 ARG 73 HB2 0.06 0.14 0.07 -0.04 1.90 2.13 3miqH1 ARG 73 HB3 0.12 0.01 -0.18 -0.04 1.80 1.70 3miqH1 ARG 73 HG2 0.10 -0.05 0.00 -0.04 1.67 1.68 3miqH1 ARG 73 HG3 0.08 -0.12 -0.27 -0.04 1.67 1.32 3miqH1 ARG 73 HD2 0.07 0.06 -0.17 -0.04 3.22 3.13 3miqH1 ARG 73 HD3 0.09 0.01 -0.07 -0.04 3.22 3.20 3miqH1 ASP 74 H 0.08 0.64 0.21 -0.55 8.40 8.78 3miqH1 ASP 74 HA 0.11 0.16 0.95 -0.75 4.63 5.10 3miqH1 ASP 74 HB2 0.31 0.08 0.02 -0.04 2.71 3.08 3miqH1 ASP 74 HB3 0.12 -0.01 0.17 -0.04 2.70 2.94 3miqH1 ASP 75 H 0.05 0.26 0.05 -0.55 8.40 8.21 3miqH1 ASP 75 HA 0.01 0.06 0.29 -0.75 4.63 4.23 3miqH1 ASP 75 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 3miqH1 ASP 75 HB3 0.02 0.04 0.01 -0.04 2.70 2.72 3miqH1 ALA 76 H 0.02 0.08 -0.08 -0.55 8.40 7.87 3miqH1 ALA 76 HA -0.00 0.11 0.36 -0.75 4.34 4.06 3miqH1 ALA 76 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3miqH1 ARG 77 H 0.02 0.02 -0.24 -0.55 8.46 7.70 3miqH1 ARG 77 HA -0.01 0.18 0.67 -0.75 4.34 4.42 3miqH1 ARG 77 HB2 0.03 -0.04 0.03 -0.04 1.90 1.88 3miqH1 ARG 77 HB3 0.01 0.04 0.10 -0.04 1.80 1.91 3miqH1 ARG 77 HG2 0.02 0.06 -0.03 -0.04 1.67 1.68 3miqH1 ARG 77 HG3 0.04 -0.10 -0.03 -0.04 1.67 1.54 3miqH1 ARG 77 HD2 0.10 -0.02 -0.02 -0.04 3.22 3.24 3miqH1 ARG 77 HD3 0.05 0.03 -0.01 -0.04 3.22 3.25 3miqH1 ASN 78 H -0.03 0.25 -0.59 -0.55 8.53 7.61 3miqH1 ASN 78 HA -0.09 -0.08 0.39 -0.75 4.76 4.22 3miqH1 ASN 78 HB2 -0.10 0.00 -0.20 -0.04 2.88 2.54 3miqH1 ASN 78 HB3 -0.14 0.19 0.37 -0.04 2.79 3.16 3miqH1 ASN 78 HD21 -0.53 0.37 0.09 -0.04 7.03 6.91 3miqH1 ASN 78 HD22 -0.31 0.47 0.02 -0.04 7.74 7.87 3miqH1 THR 79 H -0.07 0.33 -0.00 -0.55 8.28 7.99 3miqH1 THR 79 HA -0.15 0.34 1.13 -0.75 4.39 4.96 3miqH1 THR 79 HB -0.19 -0.16 -0.00 -0.04 4.32 3.92 3miqH1 THR 79 HG23 -0.54 -0.00 -0.17 -0.04 1.22 0.47 3miqH1 VAL 80 H -0.15 0.57 0.38 -0.55 8.24 8.49 3miqH1 VAL 80 HA -0.02 0.18 1.14 -0.75 4.13 4.68 3miqH1 VAL 80 HB -0.01 -0.07 0.06 -0.04 2.12 2.06 3miqH1 VAL 80 HG13 0.32 0.03 -0.09 -0.04 0.97 1.19 3miqH1 VAL 80 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.78 3miqH1 TYR 81 H 0.29 0.76 0.38 -0.55 8.29 9.18 3miqH1 TYR 81 HA 0.21 0.24 0.99 -0.75 4.56 5.25 3miqH1 TYR 81 HB2 0.07 -0.07 -0.05 -0.04 3.06 2.97 3miqH1 TYR 81 HB3 0.01 0.07 -0.03 -0.04 2.98 2.98 3miqH1 TYR 81 HD2 0.05 0.07 -0.23 -0.04 7.15 7.00 3miqH1 TYR 81 HE2 0.04 -0.02 -0.16 -0.04 6.85 6.66 3miqH1 LEU 82 H -0.13 0.62 0.10 -0.55 8.37 8.41 3miqH1 LEU 82 HA -0.21 0.17 0.68 -0.75 4.35 4.24 3miqH1 LEU 82 HB2 -1.99 -0.01 -0.15 -0.04 1.64 -0.54 3miqH1 LEU 82 HB3 -1.21 -0.08 0.08 -0.04 1.64 0.39 3miqH1 LEU 82 HG -0.70 0.08 -0.33 -0.04 1.64 0.65 3miqH1 LEU 82 HD13 -0.14 -0.00 -0.16 -0.04 0.93 0.58 3miqH1 LEU 82 HD23 -0.61 -0.01 -0.14 -0.04 0.89 0.08 3miqH1 GLN 83 H -0.09 0.69 0.19 -0.55 8.47 8.71 3miqH1 GLN 83 HA -0.19 0.08 0.82 -0.75 4.36 4.31 3miqH1 GLN 83 HB2 -0.08 -0.03 0.08 -0.04 2.15 2.09 3miqH1 GLN 83 HB3 -0.06 -0.04 0.17 -0.04 2.02 2.04 3miqH1 GLN 83 HG2 -0.06 -0.02 -0.09 -0.04 2.40 2.18 3miqH1 GLN 83 HG3 -0.09 0.07 -0.28 -0.04 2.39 2.05 3miqH1 GLN 83 HE21 -0.10 -0.07 -0.12 -0.04 6.97 6.64 3miqH1 GLN 83 HE22 -0.11 0.19 -0.04 -0.04 7.69 7.69 3miqH1 MET 84 H -0.27 0.62 0.44 -0.55 8.47 8.72 3miqH1 MET 84 HA -0.35 0.19 0.97 -0.75 4.52 4.58 3miqH1 MET 84 HB2 -0.40 0.01 0.15 -0.04 2.15 1.87 3miqH1 MET 84 HB3 -0.43 0.01 -0.05 -0.04 2.03 1.52 3miqH1 MET 84 HG2 -2.24 0.01 -0.19 -0.04 2.63 0.17 3miqH1 MET 84 HG3 -0.84 0.04 -0.37 -0.04 2.56 1.35 3miqH1 MET 84 HE3 -0.55 0.00 -0.17 -0.04 2.10 1.34 3miqH1 ASN 85 H 0.09 0.61 0.21 -0.55 8.53 8.89 3miqH1 ASN 85 HA -0.03 0.12 0.82 -0.75 4.76 4.92 3miqH1 ASN 85 HB2 0.01 0.11 0.07 -0.04 2.88 3.03 3miqH1 ASN 85 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.78 3miqH1 ASN 85 HD21 -0.04 -0.07 -0.17 -0.04 7.03 6.71 3miqH1 ASN 85 HD22 -0.02 0.14 -0.13 -0.04 7.74 7.68 3miqH1 SER 86 H -0.00 0.23 0.04 -0.55 8.46 8.18 3miqH1 SER 86 HA 0.00 0.03 0.33 -0.75 4.49 4.10 3miqH1 SER 86 HB2 0.01 0.17 -0.08 -0.04 3.95 4.01 3miqH1 SER 86 HB3 0.00 -0.05 0.16 -0.04 3.93 4.01 3miqH1 LEU 87 H 0.01 0.46 -0.29 -0.55 8.37 8.00 3miqH1 LEU 87 HA 0.10 0.06 0.24 -0.75 4.35 4.00 3miqH1 LEU 87 HB2 0.00 -0.03 -0.15 -0.04 1.64 1.42 3miqH1 LEU 87 HB3 0.03 0.02 -0.24 -0.04 1.64 1.40 3miqH1 LEU 87 HG -0.02 0.06 -0.33 -0.04 1.64 1.31 3miqH1 LEU 87 HD13 -0.08 -0.02 -0.38 -0.04 0.93 0.41 3miqH1 LEU 87 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 3miqH1 LYS 88 H 0.07 0.14 0.17 -0.55 8.42 8.25 3miqH1 LYS 88 HA 0.02 0.18 0.85 -0.75 4.32 4.61 3miqH1 LYS 88 HB2 0.02 -0.06 0.06 -0.04 1.87 1.85 3miqH1 LYS 88 HB3 0.01 -0.02 0.15 -0.04 1.79 1.88 3miqH1 LYS 88 HG2 0.00 0.00 -0.02 -0.04 1.46 1.40 3miqH1 LYS 88 HG3 0.01 0.24 -0.06 -0.04 1.46 1.61 3miqH1 LYS 88 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3miqH1 LYS 88 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.59 3miqH1 LYS 88 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 3miqH1 LYS 88 HE3 -0.03 0.11 0.02 -0.04 2.99 3.06 3miqH1 PRO 89 HA 0.03 0.24 0.55 -0.51 4.44 4.75 3miqH1 PRO 89 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 3miqH1 PRO 89 HB3 0.02 0.10 0.18 -0.04 2.02 2.28 3miqH1 PRO 89 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 3miqH1 PRO 89 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 3miqH1 PRO 89 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 3miqH1 PRO 89 HD3 0.01 0.14 0.23 -0.04 3.65 3.99 3miqH1 GLU 90 H 0.02 0.10 -0.23 -0.55 8.60 7.95 3miqH1 GLU 90 HA 0.03 0.16 0.48 -0.75 4.29 4.20 3miqH1 GLU 90 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 3miqH1 GLU 90 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 3miqH1 GLU 90 HG2 0.02 0.01 -0.13 -0.04 2.34 2.20 3miqH1 GLU 90 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 3miqH1 ASP 91 H 0.07 0.38 -0.55 -0.55 8.40 7.75 3miqH1 ASP 91 HA 0.16 0.13 0.63 -0.75 4.63 4.80 3miqH1 ASP 91 HB2 0.14 0.10 -0.03 -0.04 2.71 2.87 3miqH1 ASP 91 HB3 0.32 -0.02 0.01 -0.04 2.70 2.96 3miqH1 THR 92 H 0.08 0.36 -0.25 -0.55 8.28 7.91 3miqH1 THR 92 HA 0.12 0.13 0.50 -0.75 4.39 4.39 3miqH1 THR 92 HB 0.05 0.03 0.17 -0.04 4.32 4.53 3miqH1 THR 92 HG23 0.05 0.00 0.05 -0.04 1.22 1.28 3miqH1 ALA 93 H 0.17 0.56 0.40 -0.55 8.40 8.98 3miqH1 ALA 93 HA 0.04 0.02 0.31 -0.75 4.34 3.96 3miqH1 ALA 93 HB3 -0.11 0.05 -0.29 -0.04 1.41 1.02 3miqH1 VAL 94 H 0.03 0.54 0.21 -0.55 8.24 8.47 3miqH1 VAL 94 HA 0.04 0.14 0.87 -0.75 4.13 4.43 3miqH1 VAL 94 HB 0.01 -0.00 0.12 -0.04 2.12 2.20 3miqH1 VAL 94 HG13 -0.48 -0.01 -0.20 -0.04 0.97 0.24 3miqH1 VAL 94 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 3miqH1 TYR 95 H 0.19 0.73 0.32 -0.55 8.29 8.98 3miqH1 TYR 95 HA 0.22 0.26 1.10 -0.75 4.56 5.39 3miqH1 TYR 95 HB2 0.09 -0.01 0.13 -0.04 3.06 3.23 3miqH1 TYR 95 HB3 0.35 -0.01 -0.03 -0.04 2.98 3.25 3miqH1 TYR 95 HD2 0.05 0.01 -0.15 -0.04 7.15 7.02 3miqH1 TYR 95 HE2 0.10 0.06 -0.09 -0.04 6.85 6.88 3miqH1 TYR 96 H 0.56 0.54 0.20 -0.55 8.29 9.04 3miqH1 TYR 96 HA 0.27 0.04 0.94 -0.75 4.56 5.06 3miqH1 TYR 96 HB2 0.42 -0.05 -0.05 -0.04 3.06 3.34 3miqH1 TYR 96 HB3 0.46 0.08 0.01 -0.04 2.98 3.49 3miqH1 TYR 96 HD2 0.08 0.08 -0.25 -0.04 7.15 7.02 3miqH1 TYR 96 HE2 -0.06 0.07 -0.17 -0.04 6.85 6.65 3miqH1 CYS 97 H 0.11 0.03 0.20 -0.55 8.50 8.28 3miqH1 CYS 97 HA -0.51 0.35 1.03 -0.75 4.58 4.69 3miqH1 CYS 97 HB2 -1.27 -0.00 -0.06 -0.04 2.97 1.60 3miqH1 CYS 97 HB3 -0.32 -0.10 -0.02 -0.04 2.97 2.49 3miqH1 ASN 98 H -0.22 0.34 0.27 -0.55 8.53 8.37 3miqH1 ASN 98 HA -0.36 0.33 1.04 -0.75 4.76 5.02 3miqH1 ASN 98 HB2 -0.47 -0.01 -0.41 -0.04 2.88 1.95 3miqH1 ASN 98 HB3 0.04 -0.02 -0.09 -0.04 2.79 2.67 3miqH1 ASN 98 HD21 -1.19 -0.04 -0.15 -0.04 7.03 5.60 3miqH1 ASN 98 HD22 -3.70 -0.01 -0.15 -0.04 7.74 3.84 3miqH1 VAL 99 H -0.30 0.55 0.34 -0.55 8.24 8.28 3miqH1 VAL 99 HA -0.16 0.24 0.76 -0.75 4.13 4.23 3miqH1 VAL 99 HB -0.13 0.01 -0.17 -0.04 2.12 1.79 3miqH1 VAL 99 HG13 -0.44 -0.01 -0.19 -0.04 0.97 0.29 3miqH1 VAL 99 HG23 -0.47 0.05 -0.14 -0.04 0.95 0.35 3miqH1 ASN 100 H -0.15 0.26 0.06 -0.55 8.53 8.16 3miqH1 ASN 100 HA -0.12 0.29 0.92 -0.75 4.76 5.10 3miqH1 ASN 100 HB2 -0.12 -0.03 -0.13 -0.04 2.88 2.56 3miqH1 ASN 100 HB3 -0.05 -0.03 0.11 -0.04 2.79 2.78 3miqH1 ASN 100 HD21 -0.07 0.02 -0.21 -0.04 7.03 6.73 3miqH1 ASN 100 HD22 -0.09 -0.04 -0.15 -0.04 7.74 7.42 3miqH1 VAL 101 H -0.10 0.40 -0.05 -0.55 8.24 7.94 3miqH1 VAL 101 HA -0.12 0.11 0.79 -0.75 4.13 4.16 3miqH1 VAL 101 HB -1.03 0.04 0.03 -0.04 2.12 1.11 3miqH1 VAL 101 HG13 -1.08 -0.00 -0.23 -0.04 0.97 -0.38 3miqH1 VAL 101 HG23 -0.25 0.01 -0.03 -0.04 0.95 0.64 3miqH1 GLY 102 H -0.03 0.17 -0.03 -0.55 8.43 7.99 3miqH1 GLY 102 HA2 -0.15 -0.00 0.37 -0.51 4.01 3.73 3miqH1 GLY 102 HA3 -0.06 0.09 0.67 -0.51 4.01 4.21 3miqH1 PHE 103 H 0.19 0.36 0.06 -0.55 8.34 8.40 3miqH1 PHE 103 HA -0.09 0.17 0.80 -0.75 4.62 4.74 3miqH1 PHE 103 HB2 -0.27 0.05 0.02 -0.04 3.15 2.91 3miqH1 PHE 103 HB3 -0.25 -0.04 0.15 -0.04 3.06 2.88 3miqH1 PHE 103 HD2 -0.05 0.00 0.03 -0.04 7.28 7.21 3miqH1 PHE 103 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.30 3miqH1 PHE 103 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 3miqH1 GLU 104 H -0.01 0.11 0.12 -0.55 8.60 8.27 3miqH1 GLU 104 HA -0.17 0.17 0.75 -0.75 4.29 4.29 3miqH1 GLU 104 HB2 -0.12 -0.03 0.03 -0.04 2.09 1.93 3miqH1 GLU 104 HB3 -0.12 -0.02 0.09 -0.04 1.99 1.89 3miqH1 GLU 104 HG2 -0.71 0.03 -0.29 -0.04 2.34 1.32 3miqH1 GLU 104 HG3 -0.46 0.04 -0.05 -0.04 2.34 1.83 3miqH1 TYR 105 H -0.21 0.70 0.40 -0.55 8.29 8.64 3miqH1 TYR 105 HA -0.10 0.19 1.02 -0.75 4.56 4.91 3miqH1 TYR 105 HB2 -0.22 -0.06 0.02 -0.04 3.06 2.76 3miqH1 TYR 105 HB3 -0.08 0.02 -0.08 -0.04 2.98 2.80 3miqH1 TYR 105 HD2 -0.11 0.00 -0.08 -0.04 7.15 6.93 3miqH1 TYR 105 HE2 -0.03 0.11 0.02 -0.04 6.85 6.91 3miqH1 TRP 106 H 0.23 0.25 0.22 -0.55 7.97 8.12 3miqH1 TRP 106 HA 0.02 0.25 1.10 -0.75 4.62 5.23 3miqH1 TRP 106 HB2 -0.02 -0.01 0.09 -0.04 3.23 3.24 3miqH1 TRP 106 HB3 0.01 0.12 0.10 -0.04 3.23 3.41 3miqH1 TRP 106 HD1 -0.12 0.02 -0.10 -0.04 7.22 6.98 3miqH1 TRP 106 HE1 -0.17 -0.01 -0.12 -0.04 10.20 9.85 3miqH1 TRP 106 HE3 -0.03 0.04 -0.11 -0.04 7.59 7.45 3miqH1 TRP 106 HZ2 -0.38 -0.01 -0.12 -0.04 7.44 6.89 3miqH1 TRP 106 HZ3 -0.22 -0.05 -0.23 -0.04 7.13 6.59 3miqH1 TRP 106 HH2 -1.84 -0.03 -0.18 -0.04 7.19 5.11 3miqH1 GLY 107 H 0.30 0.31 0.26 -0.55 8.43 8.75 3miqH1 GLY 107 HA2 0.16 0.39 0.85 -0.51 4.01 4.89 3miqH1 GLY 107 HA3 0.16 -0.18 0.38 -0.51 4.01 3.86 3miqH1 GLN 108 H 0.13 0.17 0.29 -0.55 8.47 8.51 3miqH1 GLN 108 HA 0.20 0.17 0.67 -0.75 4.36 4.64 3miqH1 GLN 108 HB2 0.08 0.00 0.18 -0.04 2.15 2.38 3miqH1 GLN 108 HB3 0.09 0.02 0.15 -0.04 2.02 2.23 3miqH1 GLN 108 HG2 0.05 0.11 -0.09 -0.04 2.40 2.43 3miqH1 GLN 108 HG3 0.05 -0.01 0.08 -0.04 2.39 2.47 3miqH1 GLN 108 HE21 0.06 -0.08 0.21 -0.04 6.97 7.11 3miqH1 GLN 108 HE22 0.04 0.23 0.10 -0.04 7.69 8.03 3miqH1 GLY 109 H 0.11 -0.17 -0.11 -0.55 8.43 7.71 3miqH1 GLY 109 HA2 -0.24 0.15 0.33 -0.51 4.01 3.74 3miqH1 GLY 109 HA3 -0.50 0.15 0.42 -0.51 4.01 3.56 3miqH1 THR 110 H -0.06 0.45 0.27 -0.55 8.28 8.39 3miqH1 THR 110 HA 0.01 0.15 0.64 -0.75 4.39 4.44 3miqH1 THR 110 HB 0.08 0.09 -0.30 -0.04 4.32 4.14 3miqH1 THR 110 HG23 0.13 0.06 -0.11 -0.04 1.22 1.26 3miqH1 GLN 111 H 0.01 0.16 0.13 -0.55 8.47 8.22 3miqH1 GLN 111 HA 0.06 0.18 0.69 -0.75 4.36 4.53 3miqH1 GLN 111 HB2 0.01 0.01 0.00 -0.04 2.15 2.13 3miqH1 GLN 111 HB3 0.01 -0.02 0.07 -0.04 2.02 2.03 3miqH1 GLN 111 HG2 0.02 -0.02 -0.17 -0.04 2.40 2.19 3miqH1 GLN 111 HG3 0.03 0.02 -0.52 -0.04 2.39 1.88 3miqH1 GLN 111 HE21 0.02 0.01 -0.13 -0.04 6.97 6.83 3miqH1 GLN 111 HE22 0.02 -0.02 -0.09 -0.04 7.69 7.56 3miqH1 VAL 112 H 0.13 0.72 0.38 -0.55 8.24 8.93 3miqH1 VAL 112 HA -0.02 0.12 1.01 -0.75 4.13 4.48 3miqH1 VAL 112 HB 0.17 0.11 0.18 -0.04 2.12 2.53 3miqH1 VAL 112 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.60 3miqH1 VAL 112 HG23 -0.30 -0.02 -0.19 -0.04 0.95 0.40 3miqH1 THR 113 H 0.00 0.62 0.25 -0.55 8.28 8.60 3miqH1 THR 113 HA 0.04 0.14 1.00 -0.75 4.39 4.82 3miqH1 THR 113 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 3miqH1 THR 113 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 3miqH1 VAL 114 H 0.03 0.21 0.07 -0.55 8.24 8.01 3miqH1 VAL 114 HA 0.01 0.48 1.01 -0.75 4.13 4.87 3miqH1 VAL 114 HB 0.04 -0.01 0.07 -0.04 2.12 2.17 3miqH1 VAL 114 HG13 0.02 -0.02 -0.62 -0.04 0.97 0.31 3miqH1 VAL 114 HG23 0.03 -0.00 -0.37 -0.04 0.95 0.57 3miqH1 SER 115 H 0.00 0.47 0.11 -0.55 8.46 8.49 3miqH1 SER 115 HA 0.01 0.05 0.46 -0.75 4.49 4.25 3miqH1 SER 115 HB2 0.01 -0.01 0.08 -0.04 3.95 3.98 3miqH1 SER 115 HB3 0.01 0.05 -0.29 -0.04 3.93 3.67 3miqH1 SER 116 H 0.00 0.15 0.11 -0.55 8.46 8.18 3miqH1 SER 116 HA -0.00 0.02 0.53 -0.75 4.49 4.29 3miqH1 SER 116 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 3miqH1 SER 116 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 3miqH1 LYS 117 H -0.00 0.12 0.13 -0.55 8.42 8.12 3miqH1 LYS 117 HA -0.00 0.08 0.08 -0.75 4.32 3.72 3miqH1 LYS 117 HB2 -0.00 0.01 -0.06 -0.04 1.87 1.78 3miqH1 LYS 117 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 3miqH1 LYS 117 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 3miqH1 LYS 117 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 3miqH1 LYS 117 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 3miqH1 LYS 117 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 3miqH1 LYS 117 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3miqH1 LYS 117 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95