============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 3 0.840 15.140 45.071 23.281 -99.200 -91.000 PHE 4 1.000 14.316 37.821 19.075 -99.200 -91.000 HIS 9 0.900 14.312 28.561 20.497 -99.200 -91.000 TYR 10 0.840 13.007 23.557 13.967 -99.200 -91.000 PHE 12 1.000 15.021 16.520 15.569 -99.200 -91.000 HIS 15 0.900 9.398 5.750 24.197 -99.200 -91.000 PHE 18 1.000 13.699 8.059 16.179 -99.200 -91.000 HIS 37 0.900 17.946 23.385 21.878 -99.200 -91.000 TYR 42 0.840 11.575 6.119 29.633 -99.200 -91.000 PHE 60 1.000 13.644 25.680 24.139 -99.200 -91.000 PHE 73 1.000 -1.514 10.257 19.367 -99.200 -91.000 PHE 81 1.000 8.070 16.873 25.081 -99.200 -91.000 PHE 84 1.000 5.276 21.120 28.755 -99.200 -91.000 HIS 89 0.900 4.013 32.621 20.305 -99.200 -91.000 PHE 90 1.000 4.395 22.365 23.084 -99.200 -91.000 HIS 91 0.900 2.876 25.389 16.453 -99.200 -91.000 TYR 130 0.840 6.598 -3.047 -0.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mtqA1 ASN -5 HA -0.03 -0.12 0.23 -0.75 4.76 4.08 3mtqA1 ASN -5 HB2 -0.05 -0.02 0.04 -0.04 2.88 2.82 3mtqA1 ASN -5 HB3 0.04 0.12 -0.08 -0.04 2.79 2.82 3mtqA1 ASN -5 HD21 -0.36 -0.04 0.04 -0.04 7.03 6.63 3mtqA1 ASN -5 HD22 -0.45 0.28 0.06 -0.04 7.74 7.59 3mtqA1 LEU -4 H -0.08 0.05 0.10 -0.55 8.37 7.90 3mtqA1 LEU -4 HA 0.08 0.09 0.24 -0.75 4.35 4.00 3mtqA1 LEU -4 HB2 0.07 -0.04 0.13 -0.04 1.64 1.75 3mtqA1 LEU -4 HB3 0.16 -0.00 0.01 -0.04 1.64 1.77 3mtqA1 LEU -4 HG 0.06 0.01 0.05 -0.04 1.64 1.72 3mtqA1 LEU -4 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 3mtqA1 LEU -4 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 3mtqA1 TYR -3 H -0.39 0.15 -0.14 -0.55 8.29 7.35 3mtqA1 TYR -3 HA -0.26 0.19 0.70 -0.75 4.56 4.43 3mtqA1 TYR -3 HB2 -0.07 0.00 0.03 -0.04 3.06 2.97 3mtqA1 TYR -3 HB3 -0.06 0.05 -0.04 -0.04 2.98 2.89 3mtqA1 TYR -3 HD2 0.01 0.01 -0.20 -0.04 7.15 6.93 3mtqA1 TYR -3 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.80 3mtqA1 PHE -2 H -0.31 0.38 0.17 -0.55 8.34 8.02 3mtqA1 PHE -2 HA 0.05 -0.01 0.41 -0.75 4.62 4.32 3mtqA1 PHE -2 HB2 -0.00 0.02 0.07 -0.04 3.15 3.20 3mtqA1 PHE -2 HB3 -0.04 0.10 0.03 -0.04 3.06 3.11 3mtqA1 PHE -2 HD2 -0.02 0.18 -0.49 -0.04 7.28 6.91 3mtqA1 PHE -2 HE2 0.00 0.11 -0.41 -0.04 7.38 7.05 3mtqA1 PHE -2 HZ 0.03 -0.04 -0.09 -0.04 7.32 7.18 3mtqA1 GLN -1 H 0.20 0.08 0.13 -0.55 8.47 8.34 3mtqA1 GLN -1 HA 0.07 0.07 0.66 -0.75 4.36 4.40 3mtqA1 GLN -1 HB2 0.08 -0.02 0.12 -0.04 2.15 2.29 3mtqA1 GLN -1 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 3mtqA1 GLN -1 HG2 0.05 0.01 -0.01 -0.04 2.40 2.40 3mtqA1 GLN -1 HG3 0.04 -0.00 0.08 -0.04 2.39 2.47 3mtqA1 GLN -1 HE21 0.02 -0.01 0.00 -0.04 6.97 6.95 3mtqA1 GLN -1 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 3mtqA1 GLY 0 H 0.06 0.06 0.11 -0.55 8.43 8.10 3mtqA1 GLY 0 HA2 0.05 0.01 0.23 -0.51 4.01 3.79 3mtqA1 GLY 0 HA3 0.10 0.16 0.39 -0.51 4.01 4.15 3mtqA1 LYS 2 HA -0.08 0.00 0.27 -0.75 4.32 3.76 3mtqA1 LYS 2 HB2 -0.03 0.00 -0.00 -0.04 1.87 1.80 3mtqA1 LYS 2 HB3 0.06 0.00 0.02 -0.04 1.79 1.83 3mtqA1 LYS 2 HG2 -0.82 0.00 -0.25 -0.04 1.46 0.35 3mtqA1 LYS 2 HG3 -0.29 -0.06 0.02 -0.04 1.46 1.09 3mtqA1 LYS 2 HD2 -0.21 -0.00 -0.03 -0.04 1.69 1.41 3mtqA1 LYS 2 HD3 -0.05 0.00 -0.06 -0.04 1.68 1.53 3mtqA1 LYS 2 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 3mtqA1 LYS 2 HE3 -0.16 0.03 -0.05 -0.04 2.99 2.77 3mtqA1 ARG 3 H -0.19 0.19 0.14 -0.55 8.46 8.05 3mtqA1 ARG 3 HA -0.22 0.18 0.94 -0.75 4.34 4.48 3mtqA1 ARG 3 HB2 -0.15 0.03 0.02 -0.04 1.90 1.76 3mtqA1 ARG 3 HB3 -0.16 -0.01 0.14 -0.04 1.80 1.73 3mtqA1 ARG 3 HG2 -0.87 -0.04 -0.22 -0.04 1.67 0.50 3mtqA1 ARG 3 HG3 -0.37 -0.03 -0.04 -0.04 1.67 1.20 3mtqA1 ARG 3 HD2 -0.05 0.08 -0.02 -0.04 3.22 3.19 3mtqA1 ARG 3 HD3 -0.14 -0.07 -0.09 -0.04 3.22 2.88 3mtqA1 HIS 4 H -0.19 0.81 0.33 -0.55 8.41 8.82 3mtqA1 HIS 4 HA -0.03 0.22 0.94 -0.75 4.63 5.00 3mtqA1 HIS 4 HB2 -0.49 -0.05 0.07 -0.04 3.26 2.76 3mtqA1 HIS 4 HB3 -0.12 0.01 0.06 -0.04 3.20 3.11 3mtqA1 HIS 4 HD2 0.02 0.14 -0.23 -0.04 6.97 6.85 3mtqA1 HIS 4 HE1 0.16 0.01 -0.07 -0.04 7.75 7.80 3mtqA1 TYR 5 H 0.23 0.80 0.39 -0.55 8.29 9.16 3mtqA1 TYR 5 HA -0.07 0.00 1.08 -0.75 4.56 4.81 3mtqA1 TYR 5 HB2 -0.16 0.00 0.09 -0.04 3.06 2.95 3mtqA1 TYR 5 HB3 -0.00 0.00 0.02 -0.04 2.98 2.96 3mtqA1 TYR 5 HD2 -0.02 0.08 -0.14 -0.04 7.15 7.03 3mtqA1 TYR 5 HE2 -0.04 0.04 -0.16 -0.04 6.85 6.65 3mtqA1 ILE 6 H -0.00 0.68 0.35 -0.55 8.25 8.73 3mtqA1 ILE 6 HA 0.02 0.33 0.96 -0.75 4.18 4.74 3mtqA1 ILE 6 HB -0.14 -0.08 0.07 -0.04 1.89 1.69 3mtqA1 ILE 6 HG12 0.08 0.04 -0.13 -0.04 1.49 1.43 3mtqA1 ILE 6 HG13 -0.17 0.00 -0.42 -0.04 1.21 0.59 3mtqA1 ILE 6 HG23 0.01 -0.04 -0.33 -0.04 0.93 0.53 3mtqA1 ILE 6 HD13 0.00 0.01 -0.18 -0.04 0.88 0.67 3mtqA1 PHE 7 H -0.02 0.75 0.31 -0.55 8.34 8.83 3mtqA1 PHE 7 HA -0.12 0.27 1.03 -0.75 4.62 5.05 3mtqA1 PHE 7 HB2 -0.07 -0.03 0.14 -0.04 3.15 3.14 3mtqA1 PHE 7 HB3 -0.17 -0.09 0.02 -0.04 3.06 2.78 3mtqA1 PHE 7 HD2 -0.07 0.09 -0.12 -0.04 7.28 7.13 3mtqA1 PHE 7 HE2 -0.07 0.02 -0.16 -0.04 7.38 7.12 3mtqA1 PHE 7 HZ -0.13 0.04 -0.10 -0.04 7.32 7.09 3mtqA1 ALA 8 H -0.05 0.72 0.30 -0.55 8.40 8.82 3mtqA1 ALA 8 HA 0.05 0.34 1.17 -0.75 4.34 5.13 3mtqA1 ALA 8 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.31 3mtqA1 SER 9 H 0.03 0.76 0.40 -0.55 8.46 9.11 3mtqA1 SER 9 HA 0.08 -0.07 0.93 -0.75 4.49 4.68 3mtqA1 SER 9 HB2 0.21 0.08 0.09 -0.04 3.95 4.29 3mtqA1 SER 9 HB3 -0.22 0.01 -0.23 -0.04 3.93 3.45 3mtqA1 HIS 10 H 0.38 0.07 0.19 -0.55 8.41 8.51 3mtqA1 HIS 10 HA 0.21 0.07 0.71 -0.75 4.63 4.86 3mtqA1 HIS 10 HB2 0.17 -0.00 0.18 -0.04 3.26 3.57 3mtqA1 HIS 10 HB3 0.20 0.13 0.05 -0.04 3.20 3.53 3mtqA1 HIS 10 HD2 0.19 0.12 0.04 -0.04 6.97 7.28 3mtqA1 HIS 10 HE1 0.11 -0.12 0.06 -0.04 7.75 7.76 3mtqA1 GLY 11 H 0.18 0.72 0.22 -0.55 8.43 9.00 3mtqA1 GLY 11 HA2 0.14 0.15 0.26 -0.51 4.01 4.04 3mtqA1 GLY 11 HA3 0.17 0.05 0.31 -0.51 4.01 4.02 3mtqA1 SER 12 H 0.12 0.22 0.13 -0.55 8.46 8.39 3mtqA1 SER 12 HA 0.10 0.09 0.21 -0.75 4.49 4.14 3mtqA1 SER 12 HB2 0.08 -0.01 0.11 -0.04 3.95 4.09 3mtqA1 SER 12 HB3 0.08 0.08 0.05 -0.04 3.93 4.09 3mtqA1 PHE 13 H 0.28 0.26 -0.37 -0.55 8.34 7.95 3mtqA1 PHE 13 HA 0.04 0.07 0.38 -0.75 4.62 4.35 3mtqA1 PHE 13 HB2 0.05 0.08 0.08 -0.04 3.15 3.32 3mtqA1 PHE 13 HB3 0.07 -0.01 0.01 -0.04 3.06 3.09 3mtqA1 PHE 13 HD2 0.04 -0.07 -0.02 -0.04 7.28 7.18 3mtqA1 PHE 13 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 3mtqA1 PHE 13 HZ -0.04 0.30 -0.12 -0.04 7.32 7.42 3mtqA1 ALA 14 H 0.07 0.22 -0.30 -0.55 8.40 7.84 3mtqA1 ALA 14 HA -0.12 0.04 0.16 -0.75 4.34 3.66 3mtqA1 ALA 14 HB3 0.04 0.02 -0.18 -0.04 1.41 1.25 3mtqA1 ASN 15 H 0.10 0.13 -0.25 -0.55 8.53 7.96 3mtqA1 ASN 15 HA 0.08 0.00 0.62 -0.75 4.76 4.70 3mtqA1 ASN 15 HB2 0.08 0.05 0.11 -0.04 2.88 3.08 3mtqA1 ASN 15 HB3 0.06 0.00 -0.05 -0.04 2.79 2.76 3mtqA1 ASN 15 HD21 0.04 0.04 -0.03 -0.04 7.03 7.03 3mtqA1 ASN 15 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.72 3mtqA1 GLY 16 H 0.14 0.55 -0.07 -0.55 8.43 8.50 3mtqA1 GLY 16 HA2 0.08 0.06 0.40 -0.51 4.01 4.05 3mtqA1 GLY 16 HA3 0.12 0.06 0.29 -0.51 4.01 3.96 3mtqA1 LEU 17 H 0.20 0.59 -0.11 -0.55 8.37 8.51 3mtqA1 LEU 17 HA 0.12 0.03 0.41 -0.75 4.35 4.16 3mtqA1 LEU 17 HB2 0.18 0.00 -0.03 -0.04 1.64 1.76 3mtqA1 LEU 17 HB3 -0.00 0.07 0.01 -0.04 1.64 1.68 3mtqA1 LEU 17 HG -0.11 0.03 -0.26 -0.04 1.64 1.26 3mtqA1 LEU 17 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 3mtqA1 LEU 17 HD23 -0.45 0.01 -0.21 -0.04 0.89 0.19 3mtqA1 LEU 18 H 0.21 0.48 -0.14 -0.55 8.37 8.38 3mtqA1 LEU 18 HA 0.22 0.00 0.43 -0.75 4.35 4.24 3mtqA1 LEU 18 HB2 0.06 -0.00 0.07 -0.04 1.64 1.73 3mtqA1 LEU 18 HB3 0.06 0.08 0.11 -0.04 1.64 1.85 3mtqA1 LEU 18 HG -0.03 -0.01 -0.17 -0.04 1.64 1.40 3mtqA1 LEU 18 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.74 3mtqA1 LEU 18 HD23 -0.11 0.01 -0.07 -0.04 0.89 0.68 3mtqA1 ASN 19 H 0.08 0.43 -0.35 -0.55 8.53 8.14 3mtqA1 ASN 19 HA 0.03 0.02 0.47 -0.75 4.76 4.52 3mtqA1 ASN 19 HB2 0.04 0.02 0.11 -0.04 2.88 3.01 3mtqA1 ASN 19 HB3 0.05 0.22 0.19 -0.04 2.79 3.21 3mtqA1 ASN 19 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.96 3mtqA1 ASN 19 HD22 0.03 0.00 -0.02 -0.04 7.74 7.71 3mtqA1 SER 20 H 0.06 0.39 -0.11 -0.55 8.46 8.26 3mtqA1 SER 20 HA 0.03 0.04 0.38 -0.75 4.49 4.19 3mtqA1 SER 20 HB2 0.05 0.13 0.19 -0.04 3.95 4.28 3mtqA1 SER 20 HB3 0.03 -0.04 -0.01 -0.04 3.93 3.87 3mtqA1 VAL 21 H 0.06 0.49 -0.15 -0.55 8.24 8.09 3mtqA1 VAL 21 HA 0.02 -0.02 0.34 -0.75 4.13 3.72 3mtqA1 VAL 21 HB 0.07 0.13 0.12 -0.04 2.12 2.40 3mtqA1 VAL 21 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 3mtqA1 VAL 21 HG23 0.11 0.04 -0.03 -0.04 0.95 1.03 3mtqA1 GLU 22 H 0.02 0.48 -0.28 -0.55 8.60 8.27 3mtqA1 GLU 22 HA -0.01 0.29 0.29 -0.75 4.29 4.10 3mtqA1 GLU 22 HB2 0.00 0.09 0.07 -0.04 2.09 2.21 3mtqA1 GLU 22 HB3 -0.01 -0.10 -0.18 -0.04 1.99 1.66 3mtqA1 GLU 22 HG2 -0.04 0.15 -0.11 -0.04 2.34 2.31 3mtqA1 GLU 22 HG3 -0.02 0.16 0.03 -0.04 2.34 2.47 3mtqA1 LEU 23 H 0.01 0.51 -0.15 -0.55 8.37 8.19 3mtqA1 LEU 23 HA 0.00 0.02 0.56 -0.75 4.35 4.17 3mtqA1 LEU 23 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 3mtqA1 LEU 23 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 3mtqA1 LEU 23 HG 0.01 0.16 0.05 -0.04 1.64 1.82 3mtqA1 LEU 23 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 3mtqA1 LEU 23 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 3mtqA1 ILE 24 H 0.00 0.24 -0.44 -0.55 8.25 7.51 3mtqA1 ILE 24 HA -0.00 0.16 0.82 -0.75 4.18 4.41 3mtqA1 ILE 24 HB -0.00 0.01 0.13 -0.04 1.89 1.99 3mtqA1 ILE 24 HG12 -0.00 -0.02 -0.02 -0.04 1.49 1.40 3mtqA1 ILE 24 HG13 0.00 0.03 -0.10 -0.04 1.21 1.10 3mtqA1 ILE 24 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.74 3mtqA1 ILE 24 HD13 0.00 -0.04 -0.07 -0.04 0.88 0.73 3mtqA1 LEU 25 H -0.01 0.72 0.19 -0.55 8.37 8.72 3mtqA1 LEU 25 HA -0.01 0.15 0.80 -0.75 4.35 4.54 3mtqA1 LEU 25 HB2 -0.03 0.07 0.05 -0.04 1.64 1.69 3mtqA1 LEU 25 HB3 -0.03 -0.01 0.14 -0.04 1.64 1.70 3mtqA1 LEU 25 HG -0.02 -0.08 -0.10 -0.04 1.64 1.41 3mtqA1 LEU 25 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 3mtqA1 LEU 25 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 3mtqA1 GLY 26 H -0.01 0.23 -0.23 -0.55 8.43 7.87 3mtqA1 GLY 26 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 3mtqA1 GLY 26 HA3 -0.02 0.07 0.57 -0.51 4.01 4.12 3mtqA1 LYS 27 H -0.02 0.06 0.13 -0.55 8.42 8.03 3mtqA1 LYS 27 HA -0.03 -0.04 0.29 -0.75 4.32 3.79 3mtqA1 LYS 27 HB2 -0.02 0.01 0.14 -0.04 1.87 1.95 3mtqA1 LYS 27 HB3 -0.03 0.01 -0.05 -0.04 1.79 1.68 3mtqA1 LYS 27 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.40 3mtqA1 LYS 27 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 3mtqA1 LYS 27 HD2 -0.01 0.01 0.04 -0.04 1.69 1.68 3mtqA1 LYS 27 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 3mtqA1 LYS 27 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3mtqA1 LYS 27 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3mtqA1 GLN 28 H -0.06 0.09 0.08 -0.55 8.47 8.03 3mtqA1 GLN 28 HA -0.07 0.28 0.92 -0.75 4.36 4.73 3mtqA1 GLN 28 HB2 -0.13 -0.05 0.16 -0.04 2.15 2.10 3mtqA1 GLN 28 HB3 -0.15 -0.09 0.04 -0.04 2.02 1.77 3mtqA1 GLN 28 HG2 -0.06 0.22 -0.24 -0.04 2.40 2.28 3mtqA1 GLN 28 HG3 -0.09 -0.13 -0.12 -0.04 2.39 2.01 3mtqA1 GLN 28 HE21 -0.05 -0.02 -0.11 -0.04 6.97 6.75 3mtqA1 GLN 28 HE22 -0.05 0.25 -0.32 -0.04 7.69 7.54 3mtqA1 PRO 29 HA -0.08 0.07 0.30 -0.51 4.44 4.21 3mtqA1 PRO 29 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.28 3mtqA1 PRO 29 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 3mtqA1 PRO 29 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 3mtqA1 PRO 29 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 3mtqA1 PRO 29 HD2 -0.05 0.14 0.21 -0.04 3.68 3.95 3mtqA1 PRO 29 HD3 -0.04 0.22 -0.14 -0.04 3.65 3.64 3mtqA1 ASP 30 H -0.04 0.08 -0.29 -0.55 8.40 7.59 3mtqA1 ASP 30 HA 0.07 0.25 0.83 -0.75 4.63 5.02 3mtqA1 ASP 30 HB2 0.10 -0.01 0.08 -0.04 2.71 2.83 3mtqA1 ASP 30 HB3 0.14 0.03 0.29 -0.04 2.70 3.12 3mtqA1 ILE 31 H -0.22 0.45 -0.23 -0.55 8.25 7.70 3mtqA1 ILE 31 HA -0.14 0.14 0.96 -0.75 4.18 4.39 3mtqA1 ILE 31 HB -0.35 0.08 0.11 -0.04 1.89 1.68 3mtqA1 ILE 31 HG12 -0.40 -0.03 -0.09 -0.04 1.49 0.93 3mtqA1 ILE 31 HG13 -0.25 -0.04 -0.18 -0.04 1.21 0.70 3mtqA1 ILE 31 HG23 -1.10 -0.05 -0.23 -0.04 0.93 -0.48 3mtqA1 ILE 31 HD13 -0.29 -0.01 -0.07 -0.04 0.88 0.48 3mtqA1 HIS 32 H -0.02 0.74 0.35 -0.55 8.41 8.94 3mtqA1 HIS 32 HA -0.03 0.15 0.84 -0.75 4.63 4.84 3mtqA1 HIS 32 HB2 0.09 -0.04 0.07 -0.04 3.26 3.33 3mtqA1 HIS 32 HB3 0.08 -0.02 0.05 -0.04 3.20 3.27 3mtqA1 HIS 32 HD2 0.14 0.12 -0.08 -0.04 6.97 7.10 3mtqA1 HIS 32 HE1 0.08 0.02 -0.02 -0.04 7.75 7.77 3mtqA1 THR 33 H 0.05 0.24 0.16 -0.55 8.28 8.18 3mtqA1 THR 33 HA 0.04 0.29 1.24 -0.75 4.39 5.20 3mtqA1 THR 33 HB 0.06 -0.12 -0.14 -0.04 4.32 4.07 3mtqA1 THR 33 HG23 -0.02 0.00 -0.31 -0.04 1.22 0.86 3mtqA1 LEU 34 H 0.08 0.86 0.39 -0.55 8.37 9.15 3mtqA1 LEU 34 HA 0.06 0.21 0.90 -0.75 4.35 4.77 3mtqA1 LEU 34 HB2 0.14 0.10 -0.06 -0.04 1.64 1.78 3mtqA1 LEU 34 HB3 0.15 -0.13 0.16 -0.04 1.64 1.78 3mtqA1 LEU 34 HG 0.04 0.05 -0.04 -0.04 1.64 1.64 3mtqA1 LEU 34 HD13 0.09 0.01 -0.17 -0.04 0.93 0.82 3mtqA1 LEU 34 HD23 0.02 -0.04 -0.29 -0.04 0.89 0.53 3mtqA1 CYS 35 H 0.03 0.27 0.02 -0.55 8.50 8.27 3mtqA1 CYS 35 HA 0.04 0.24 1.08 -0.75 4.58 5.18 3mtqA1 CYS 35 HB2 0.04 0.01 0.08 -0.04 2.97 3.06 3mtqA1 CYS 35 HB3 0.06 0.03 -0.24 -0.04 2.97 2.78 3mtqA1 ALA 36 H -0.04 0.75 0.33 -0.55 8.40 8.90 3mtqA1 ALA 36 HA -0.22 0.08 0.43 -0.75 4.34 3.87 3mtqA1 ALA 36 HB3 -0.55 -0.01 0.07 -0.04 1.41 0.88 3mtqA1 TYR 37 H -0.30 0.21 0.19 -0.55 8.29 7.83 3mtqA1 TYR 37 HA 0.03 0.14 0.31 -0.75 4.56 4.28 3mtqA1 TYR 37 HB2 0.07 0.09 0.06 -0.04 3.06 3.24 3mtqA1 TYR 37 HB3 0.05 0.07 0.16 -0.04 2.98 3.22 3mtqA1 TYR 37 HD2 0.06 0.05 -0.03 -0.04 7.15 7.20 3mtqA1 TYR 37 HE2 -0.07 -0.03 0.00 -0.04 6.85 6.71 3mtqA1 VAL 38 H 0.04 0.14 -0.23 -0.55 8.24 7.64 3mtqA1 VAL 38 HA 0.08 0.19 0.83 -0.75 4.13 4.48 3mtqA1 VAL 38 HB 0.05 0.02 0.08 -0.04 2.12 2.23 3mtqA1 VAL 38 HG13 0.06 -0.00 -0.22 -0.04 0.97 0.77 3mtqA1 VAL 38 HG23 0.03 0.02 -0.06 -0.04 0.95 0.89 3mtqA1 GLU 39 H 0.05 0.05 -0.05 -0.55 8.60 8.10 3mtqA1 GLU 39 HA 0.04 0.20 0.87 -0.75 4.29 4.65 3mtqA1 GLU 39 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 3mtqA1 GLU 39 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 3mtqA1 GLU 39 HG2 0.02 0.09 -0.04 -0.04 2.34 2.37 3mtqA1 GLU 39 HG3 0.03 -0.05 -0.38 -0.04 2.34 1.89 3mtqA1 GLU 40 H 0.04 0.22 0.09 -0.55 8.60 8.40 3mtqA1 GLU 40 HA 0.06 0.06 0.34 -0.75 4.29 4.00 3mtqA1 GLU 41 H 0.03 -0.04 -0.31 -0.55 8.60 7.73 3mtqA1 GLU 41 HA 0.02 0.08 0.29 -0.75 4.29 3.92 3mtqA1 VAL 42 H 0.01 0.02 -0.06 -0.55 8.24 7.67 3mtqA1 VAL 42 HA 0.00 0.06 0.40 -0.75 4.13 3.84 3mtqA1 VAL 42 HB -0.00 0.01 0.07 -0.04 2.12 2.16 3mtqA1 VAL 42 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 3mtqA1 VAL 42 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 3mtqA1 ASP 43 H -0.00 0.12 0.22 -0.55 8.40 8.19 3mtqA1 ASP 43 HA 0.02 0.24 0.87 -0.75 4.63 5.01 3mtqA1 ASP 43 HB2 0.01 -0.04 0.13 -0.04 2.71 2.77 3mtqA1 ASP 43 HB3 0.01 0.17 0.12 -0.04 2.70 2.97 3mtqA1 LEU 44 H -0.01 0.19 0.19 -0.55 8.37 8.20 3mtqA1 LEU 44 HA -0.10 0.09 0.02 -0.75 4.35 3.60 3mtqA1 LEU 44 HB2 -0.08 0.05 0.13 -0.04 1.64 1.69 3mtqA1 LEU 44 HB3 -0.04 0.03 0.12 -0.04 1.64 1.71 3mtqA1 LEU 44 HG -0.12 0.04 -0.13 -0.04 1.64 1.39 3mtqA1 LEU 44 HD13 -0.25 -0.02 -0.03 -0.04 0.93 0.59 3mtqA1 LEU 44 HD23 -0.12 0.01 -0.10 -0.04 0.89 0.63 3mtqA1 THR 45 H -0.03 0.12 0.08 -0.55 8.28 7.90 3mtqA1 THR 45 HA -0.06 0.10 0.40 -0.75 4.39 4.07 3mtqA1 THR 45 HB -0.03 0.00 0.07 -0.04 4.32 4.33 3mtqA1 THR 45 HG23 -0.04 0.04 -0.02 -0.04 1.22 1.15 3mtqA1 GLN 46 H -0.02 0.08 -0.30 -0.55 8.47 7.68 3mtqA1 GLN 46 HA -0.01 0.10 0.47 -0.75 4.36 4.17 3mtqA1 GLN 46 HB2 -0.01 0.07 0.04 -0.04 2.15 2.21 3mtqA1 GLN 46 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 3mtqA1 GLN 47 H -0.04 0.37 -0.05 -0.55 8.47 8.21 3mtqA1 GLN 47 HA -0.02 0.06 0.44 -0.75 4.36 4.08 3mtqA1 GLN 47 HB2 -0.04 0.08 0.05 -0.04 2.15 2.20 3mtqA1 GLN 47 HB3 -0.07 0.03 0.13 -0.04 2.02 2.07 3mtqA1 GLN 47 HG2 -0.02 -0.01 -0.13 -0.04 2.40 2.20 3mtqA1 GLN 47 HG3 -0.02 0.04 0.01 -0.04 2.39 2.37 3mtqA1 GLN 47 HE21 -0.04 0.08 -0.10 -0.04 6.97 6.87 3mtqA1 GLN 47 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.64 3mtqA1 VAL 48 H -0.08 0.72 -0.10 -0.55 8.24 8.23 3mtqA1 VAL 48 HA -0.11 0.01 0.25 -0.75 4.13 3.53 3mtqA1 VAL 48 HB -0.16 0.09 0.12 -0.04 2.12 2.13 3mtqA1 VAL 48 HG13 -0.68 0.01 -0.23 -0.04 0.97 0.02 3mtqA1 VAL 48 HG23 -0.29 -0.01 -0.05 -0.04 0.95 0.56 3mtqA1 GLU 49 H 0.00 0.58 0.02 -0.55 8.60 8.66 3mtqA1 GLU 49 HA 0.25 0.00 0.34 -0.75 4.29 4.12 3mtqA1 GLU 49 HB2 0.03 0.00 0.13 -0.04 2.09 2.21 3mtqA1 GLU 49 HB3 0.09 0.00 -0.01 -0.04 1.99 2.03 3mtqA1 GLU 49 HG2 0.22 -0.03 0.05 -0.04 2.34 2.54 3mtqA1 GLU 49 HG3 0.02 0.10 0.08 -0.04 2.34 2.50 3mtqA1 ALA 50 H -0.00 0.56 -0.24 -0.55 8.40 8.17 3mtqA1 ALA 50 HA -0.01 0.06 0.47 -0.75 4.34 4.11 3mtqA1 ALA 50 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 3mtqA1 LEU 51 H -0.01 0.43 -0.11 -0.55 8.37 8.14 3mtqA1 LEU 51 HA -0.04 0.06 0.44 -0.75 4.35 4.06 3mtqA1 LEU 51 HB2 0.03 -0.02 0.09 -0.04 1.64 1.70 3mtqA1 LEU 51 HB3 0.06 0.07 0.14 -0.04 1.64 1.86 3mtqA1 LEU 51 HG 0.23 0.04 -0.32 -0.04 1.64 1.55 3mtqA1 LEU 51 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 3mtqA1 LEU 51 HD23 0.16 -0.03 -0.16 -0.04 0.89 0.82 3mtqA1 VAL 52 H -0.05 0.43 -0.10 -0.55 8.24 7.97 3mtqA1 VAL 52 HA 0.23 0.04 0.32 -0.75 4.13 3.98 3mtqA1 VAL 52 HB -0.39 0.01 0.07 -0.04 2.12 1.77 3mtqA1 VAL 52 HG13 -0.32 0.01 -0.11 -0.04 0.97 0.51 3mtqA1 VAL 52 HG23 -0.42 0.02 -0.01 -0.04 0.95 0.50 3mtqA1 ALA 53 H -0.00 0.43 -0.18 -0.55 8.40 8.10 3mtqA1 ALA 53 HA 0.04 0.02 0.38 -0.75 4.34 4.02 3mtqA1 ALA 53 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 3mtqA1 ARG 54 H -0.12 0.27 -0.69 -0.55 8.46 7.36 3mtqA1 ARG 54 HA -0.18 -0.00 0.42 -0.75 4.34 3.82 3mtqA1 ARG 54 HB2 -0.63 0.29 0.09 -0.04 1.90 1.61 3mtqA1 ARG 54 HB3 -0.62 -0.08 -0.02 -0.04 1.80 1.04 3mtqA1 ARG 54 HG2 -0.19 -0.07 0.02 -0.04 1.67 1.39 3mtqA1 ARG 54 HG3 -0.17 0.19 0.07 -0.04 1.67 1.72 3mtqA1 ARG 54 HD2 -0.17 -0.09 -0.01 -0.04 3.22 2.92 3mtqA1 ARG 54 HD3 -0.24 -0.04 0.04 -0.04 3.22 2.94 3mtqA1 PHE 55 H 0.01 0.49 -0.25 -0.55 8.34 8.04 3mtqA1 PHE 55 HA -0.16 0.10 0.58 -0.75 4.62 4.39 3mtqA1 PHE 55 HB2 -0.07 0.06 0.06 -0.04 3.15 3.17 3mtqA1 PHE 55 HB3 -0.13 0.07 -0.10 -0.04 3.06 2.86 3mtqA1 PHE 55 HD2 -0.66 0.08 0.00 -0.04 7.28 6.66 3mtqA1 PHE 55 HE2 -0.38 -0.05 -0.13 -0.04 7.38 6.77 3mtqA1 PHE 55 HZ -0.76 -0.08 -0.10 -0.04 7.32 6.34 3mtqA1 PRO 56 HA 0.07 0.05 0.45 -0.51 4.44 4.50 3mtqA1 PRO 56 HB2 0.14 -0.06 0.08 -0.04 2.28 2.39 3mtqA1 PRO 56 HB3 0.08 0.00 0.13 -0.04 2.02 2.19 3mtqA1 PRO 56 HG2 0.12 0.07 0.07 -0.04 2.03 2.25 3mtqA1 PRO 56 HG3 0.05 0.06 0.06 -0.04 2.03 2.15 3mtqA1 PRO 56 HD2 0.14 0.05 0.19 -0.04 3.68 4.02 3mtqA1 PRO 56 HD3 -0.03 0.35 0.28 -0.04 3.65 4.21 3mtqA1 ALA 57 H 0.08 0.10 0.19 -0.55 8.40 8.23 3mtqA1 ALA 57 HA 0.14 0.19 0.42 -0.75 4.34 4.34 3mtqA1 ALA 57 HB3 0.07 -0.02 0.11 -0.04 1.41 1.53 3mtqA1 GLN 58 H 0.11 -0.02 -0.28 -0.55 8.47 7.74 3mtqA1 GLN 58 HA 0.23 0.05 0.43 -0.75 4.36 4.32 3mtqA1 GLN 58 HB2 0.05 -0.08 0.08 -0.04 2.15 2.16 3mtqA1 GLN 58 HB3 0.03 0.04 0.02 -0.04 2.02 2.06 3mtqA1 GLN 58 HG2 -0.08 -0.01 0.04 -0.04 2.40 2.32 3mtqA1 GLN 58 HG3 -0.08 0.08 0.00 -0.04 2.39 2.36 3mtqA1 GLN 58 HE21 0.02 -0.07 0.04 -0.04 6.97 6.92 3mtqA1 GLN 58 HE22 -0.06 0.06 0.05 -0.04 7.69 7.70 3mtqA1 ASP 59 H 0.16 0.22 -0.38 -0.55 8.40 7.86 3mtqA1 ASP 59 HA 0.06 0.19 0.78 -0.75 4.63 4.90 3mtqA1 ASP 59 HB2 0.31 0.09 -0.08 -0.04 2.71 2.98 3mtqA1 ASP 59 HB3 0.33 0.04 -0.06 -0.04 2.70 2.97 3mtqA1 GLU 60 H -0.01 0.69 0.37 -0.55 8.60 9.11 3mtqA1 GLU 60 HA 0.12 0.00 0.73 -0.75 4.29 4.38 3mtqA1 GLU 60 HB2 -0.06 0.00 0.14 -0.04 2.09 2.12 3mtqA1 GLU 60 HB3 -0.10 0.00 0.19 -0.04 1.99 2.04 3mtqA1 GLU 60 HG2 0.04 -0.04 -0.10 -0.04 2.34 2.20 3mtqA1 GLU 60 HG3 0.18 0.03 0.06 -0.04 2.34 2.57 3mtqA1 LEU 61 H 0.06 0.67 0.33 -0.55 8.37 8.88 3mtqA1 LEU 61 HA -0.22 0.18 0.88 -0.75 4.35 4.44 3mtqA1 LEU 61 HB2 -0.09 0.15 -0.07 -0.04 1.64 1.59 3mtqA1 LEU 61 HB3 0.02 -0.04 0.16 -0.04 1.64 1.73 3mtqA1 LEU 61 HG -0.21 -0.14 -0.24 -0.04 1.64 1.01 3mtqA1 LEU 61 HD13 -0.73 0.01 -0.20 -0.04 0.93 -0.02 3mtqA1 LEU 61 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 3mtqA1 ILE 62 H -0.28 0.78 0.28 -0.55 8.25 8.47 3mtqA1 ILE 62 HA -0.20 0.21 1.01 -0.75 4.18 4.44 3mtqA1 ILE 62 HB -0.23 -0.01 0.14 -0.04 1.89 1.75 3mtqA1 ILE 62 HG12 -0.18 -0.00 -0.13 -0.04 1.49 1.14 3mtqA1 ILE 62 HG13 -0.26 0.03 -0.24 -0.04 1.21 0.70 3mtqA1 ILE 62 HG23 -0.02 -0.03 -0.19 -0.04 0.93 0.65 3mtqA1 ILE 62 HD13 -0.24 -0.00 -0.10 -0.04 0.88 0.49 3mtqA1 VAL 63 H -0.38 0.88 0.34 -0.55 8.24 8.53 3mtqA1 VAL 63 HA -0.19 0.15 0.97 -0.75 4.13 4.31 3mtqA1 VAL 63 HB -0.39 -0.01 0.16 -0.04 2.12 1.83 3mtqA1 VAL 63 HG13 -1.03 -0.04 -0.16 -0.04 0.97 -0.31 3mtqA1 VAL 63 HG23 -0.25 0.03 -0.12 -0.04 0.95 0.57 3mtqA1 ILE 64 H -0.04 0.89 0.37 -0.55 8.25 8.92 3mtqA1 ILE 64 HA -0.07 0.00 1.00 -0.75 4.18 4.35 3mtqA1 ILE 64 HB -0.09 -0.04 0.16 -0.04 1.89 1.88 3mtqA1 ILE 64 HG12 -0.01 0.00 -0.15 -0.04 1.49 1.29 3mtqA1 ILE 64 HG13 -0.00 0.00 -0.33 -0.04 1.21 0.84 3mtqA1 ILE 64 HG23 -0.12 -0.02 -0.20 -0.04 0.93 0.55 3mtqA1 ILE 64 HD13 0.25 0.04 -0.14 -0.04 0.88 0.99 3mtqA1 THR 65 H -0.06 0.61 0.29 -0.55 8.28 8.57 3mtqA1 THR 65 HA -0.09 0.35 1.03 -0.75 4.39 4.93 3mtqA1 THR 65 HB 0.06 -0.14 0.05 -0.04 4.32 4.25 3mtqA1 THR 65 HG23 -0.10 0.04 -0.19 -0.04 1.22 0.93 3mtqA1 ASP 66 H 0.02 0.39 0.39 -0.55 8.40 8.66 3mtqA1 ASP 66 HA 0.03 0.09 0.51 -0.75 4.63 4.50 3mtqA1 ASP 66 HB2 0.39 0.11 0.09 -0.04 2.71 3.27 3mtqA1 ASP 66 HB3 0.15 0.01 0.23 -0.04 2.70 3.04 3mtqA1 ILE 67 H 0.16 0.05 -0.00 -0.55 8.25 7.91 3mtqA1 ILE 67 HA 0.14 0.18 0.72 -0.75 4.18 4.46 3mtqA1 ILE 67 HB 0.13 0.16 -0.24 -0.04 1.89 1.90 3mtqA1 ILE 67 HG12 0.12 0.19 -0.16 -0.04 1.49 1.59 3mtqA1 ILE 67 HG13 0.12 -0.00 0.10 -0.04 1.21 1.39 3mtqA1 ILE 67 HG23 0.13 -0.06 -0.04 -0.04 0.93 0.92 3mtqA1 ILE 67 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 3mtqA1 PHE 68 H 0.25 0.25 0.07 -0.55 8.34 8.36 3mtqA1 PHE 68 HA 0.07 -0.00 0.46 -0.75 4.62 4.40 3mtqA1 PHE 68 HB2 0.04 -0.00 0.08 -0.04 3.15 3.23 3mtqA1 PHE 68 HB3 0.04 0.08 0.09 -0.04 3.06 3.23 3mtqA1 PHE 68 HD2 0.05 -0.03 -0.11 -0.04 7.28 7.15 3mtqA1 PHE 68 HE2 0.04 0.04 -0.03 -0.04 7.38 7.39 3mtqA1 PHE 68 HZ 0.04 0.05 -0.02 -0.04 7.32 7.36 3mtqA1 ALA 69 H -0.66 0.13 0.16 -0.55 8.40 7.48 3mtqA1 ALA 69 HA -0.33 0.04 0.35 -0.75 4.34 3.64 3mtqA1 ALA 69 HB3 -0.01 0.09 0.07 -0.04 1.41 1.52 3mtqA1 GLY 70 H 0.04 0.21 -0.83 -0.55 8.43 7.30 3mtqA1 GLY 70 HA2 0.11 0.19 0.67 -0.51 4.01 4.47 3mtqA1 GLY 70 HA3 0.22 -0.04 0.26 -0.51 4.01 3.95 3mtqA1 SER 71 H 0.30 0.19 0.14 -0.55 8.46 8.54 3mtqA1 SER 71 HA 0.07 0.17 0.22 -0.75 4.49 4.19 3mtqA1 SER 71 HB2 0.24 -0.04 0.10 -0.04 3.95 4.21 3mtqA1 SER 71 HB3 0.14 0.01 -0.01 -0.04 3.93 4.03 3mtqA1 VAL 72 H -0.03 0.04 -0.16 -0.55 8.24 7.55 3mtqA1 VAL 72 HA 0.01 0.14 0.50 -0.75 4.13 4.03 3mtqA1 VAL 72 HB 0.02 -0.10 0.02 -0.04 2.12 2.02 3mtqA1 VAL 72 HG13 0.17 0.02 -0.29 -0.04 0.97 0.83 3mtqA1 VAL 72 HG23 -0.39 -0.00 -0.20 -0.04 0.95 0.32 3mtqA1 ASN 73 H 0.12 0.11 -0.19 -0.55 8.53 8.03 3mtqA1 ASN 73 HA 0.21 0.05 0.24 -0.75 4.76 4.50 3mtqA1 ASN 73 HB2 0.08 0.03 0.01 -0.04 2.88 2.97 3mtqA1 ASN 73 HB3 -0.03 0.04 0.08 -0.04 2.79 2.84 3mtqA1 ASN 73 HD21 0.09 0.10 -0.11 -0.04 7.03 7.07 3mtqA1 ASN 73 HD22 -0.24 -0.02 -0.12 -0.04 7.74 7.31 3mtqA1 ASN 74 H 0.04 0.46 -0.28 -0.55 8.53 8.20 3mtqA1 ASN 74 HA -0.01 0.01 0.30 -0.75 4.76 4.32 3mtqA1 ASN 74 HB2 0.02 0.06 0.06 -0.04 2.88 2.97 3mtqA1 ASN 74 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.72 3mtqA1 ASN 74 HD21 -0.02 0.18 -0.17 -0.04 7.03 6.98 3mtqA1 ASN 74 HD22 0.01 -0.08 -0.15 -0.04 7.74 7.48 3mtqA1 GLU 75 H 0.04 0.41 -0.26 -0.55 8.60 8.25 3mtqA1 GLU 75 HA -0.04 0.05 0.39 -0.75 4.29 3.93 3mtqA1 GLU 75 HB2 -0.12 0.10 0.09 -0.04 2.09 2.12 3mtqA1 GLU 75 HB3 -0.18 -0.04 0.03 -0.04 1.99 1.75 3mtqA1 GLU 75 HG2 -0.02 0.21 0.08 -0.04 2.34 2.57 3mtqA1 GLU 75 HG3 -0.07 -0.14 -0.05 -0.04 2.34 2.04 3mtqA1 PHE 76 H 0.27 0.47 -0.44 -0.55 8.34 8.08 3mtqA1 PHE 76 HA 0.46 0.13 0.58 -0.75 4.62 5.02 3mtqA1 PHE 76 HB2 0.17 0.09 0.06 -0.04 3.15 3.43 3mtqA1 PHE 76 HB3 0.37 -0.01 -0.03 -0.04 3.06 3.34 3mtqA1 PHE 76 HD2 0.13 0.13 -0.07 -0.04 7.28 7.44 3mtqA1 PHE 76 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.19 3mtqA1 PHE 76 HZ 0.01 -0.00 -0.11 -0.04 7.32 7.17 3mtqA1 VAL 77 H 0.17 0.37 -0.08 -0.55 8.24 8.15 3mtqA1 VAL 77 HA 0.19 0.02 0.31 -0.75 4.13 3.89 3mtqA1 VAL 77 HB 0.04 0.17 0.14 -0.04 2.12 2.43 3mtqA1 VAL 77 HG13 0.04 0.00 -0.05 -0.04 0.97 0.92 3mtqA1 VAL 77 HG23 0.08 0.03 -0.01 -0.04 0.95 1.01 3mtqA1 ARG 78 H -0.06 0.20 -0.50 -0.55 8.46 7.54 3mtqA1 ARG 78 HA -0.15 0.06 0.24 -0.75 4.34 3.74 3mtqA1 ARG 78 HB2 -0.42 0.01 0.01 -0.04 1.90 1.46 3mtqA1 ARG 78 HB3 -0.23 -0.02 0.04 -0.04 1.80 1.56 3mtqA1 ARG 78 HG2 -0.28 0.14 0.01 -0.04 1.67 1.50 3mtqA1 ARG 78 HG3 -0.91 -0.03 -0.06 -0.04 1.67 0.63 3mtqA1 ARG 78 HD2 -0.43 -0.00 0.03 -0.04 3.22 2.77 3mtqA1 ARG 78 HD3 -1.38 -0.01 -0.08 -0.04 3.22 1.71 3mtqA1 PHE 79 H -0.07 0.49 -0.31 -0.55 8.34 7.90 3mtqA1 PHE 79 HA -0.31 0.09 0.59 -0.75 4.62 4.23 3mtqA1 PHE 79 HB2 -1.13 0.12 0.06 -0.04 3.15 2.16 3mtqA1 PHE 79 HB3 -1.23 -0.00 0.13 -0.04 3.06 1.92 3mtqA1 PHE 79 HD2 -0.13 0.06 0.06 -0.04 7.28 7.23 3mtqA1 PHE 79 HE2 -0.18 0.05 -0.03 -0.04 7.38 7.17 3mtqA1 PHE 79 HZ -0.12 -0.14 -0.06 -0.04 7.32 6.96 3mtqA1 LEU 80 H -0.04 0.41 -0.36 -0.55 8.37 7.84 3mtqA1 LEU 80 HA 0.16 0.10 0.45 -0.75 4.35 4.31 3mtqA1 LEU 80 HB2 0.04 0.04 0.03 -0.04 1.64 1.71 3mtqA1 LEU 80 HB3 0.08 -0.02 0.12 -0.04 1.64 1.79 3mtqA1 LEU 80 HG 0.18 0.08 0.07 -0.04 1.64 1.92 3mtqA1 LEU 80 HD13 0.11 -0.02 0.04 -0.04 0.93 1.02 3mtqA1 LEU 80 HD23 0.30 -0.02 -0.04 -0.04 0.89 1.09 3mtqA1 SER 81 H -0.11 0.17 -0.46 -0.55 8.46 7.52 3mtqA1 SER 81 HA -0.03 0.15 0.80 -0.75 4.49 4.65 3mtqA1 SER 81 HB2 -0.05 -0.02 0.09 -0.04 3.95 3.92 3mtqA1 SER 81 HB3 -0.06 -0.03 0.07 -0.04 3.93 3.87 3mtqA1 ARG 82 H -0.09 0.49 -0.11 -0.55 8.46 8.19 3mtqA1 ARG 82 HA -0.00 0.00 0.61 -0.75 4.34 4.19 3mtqA1 ARG 82 HB2 -0.09 0.00 0.16 -0.04 1.90 1.93 3mtqA1 ARG 82 HB3 0.10 0.00 -0.04 -0.04 1.80 1.82 3mtqA1 ARG 82 HG2 0.07 0.02 0.05 -0.04 1.67 1.77 3mtqA1 ARG 82 HG3 0.08 -0.12 0.04 -0.04 1.67 1.62 3mtqA1 ARG 82 HD2 0.14 -0.08 -0.05 -0.04 3.22 3.19 3mtqA1 ARG 82 HD3 -0.09 -0.08 0.01 -0.04 3.22 3.02 3mtqA1 PRO 83 HA -0.12 0.05 0.72 -0.51 4.44 4.58 3mtqA1 PRO 83 HB2 -0.66 0.08 0.02 -0.04 2.28 1.68 3mtqA1 PRO 83 HB3 -0.20 -0.02 0.13 -0.04 2.02 1.89 3mtqA1 PRO 83 HG2 -0.05 0.23 0.11 -0.04 2.03 2.27 3mtqA1 PRO 83 HG3 -0.08 -0.02 0.08 -0.04 2.03 1.97 3mtqA1 PRO 83 HD2 0.01 0.05 0.27 -0.04 3.68 3.96 3mtqA1 PRO 83 HD3 -0.03 0.15 0.22 -0.04 3.65 3.95 3mtqA1 HIS 84 H -0.11 0.08 0.16 -0.55 8.41 7.98 3mtqA1 HIS 84 HA 0.07 -0.08 0.29 -0.75 4.63 4.16 3mtqA1 HIS 84 HB2 0.09 0.45 -0.06 -0.04 3.26 3.69 3mtqA1 HIS 84 HB3 0.09 -0.19 0.04 -0.04 3.20 3.10 3mtqA1 HIS 84 HD2 0.07 -0.10 0.01 -0.04 6.97 6.90 3mtqA1 HIS 84 HE1 0.03 -0.08 -0.02 -0.04 7.75 7.64 3mtqA1 PHE 85 H 0.06 0.19 -0.39 -0.55 8.34 7.66 3mtqA1 PHE 85 HA -0.01 0.22 0.91 -0.75 4.62 4.99 3mtqA1 PHE 85 HB2 0.02 0.05 -0.12 -0.04 3.15 3.06 3mtqA1 PHE 85 HB3 -0.02 0.12 0.02 -0.04 3.06 3.13 3mtqA1 PHE 85 HD2 0.01 0.02 -0.24 -0.04 7.28 7.03 3mtqA1 PHE 85 HE2 0.05 -0.07 -0.19 -0.04 7.38 7.14 3mtqA1 PHE 85 HZ 0.27 -0.11 -0.10 -0.04 7.32 7.34 3mtqA1 HIS 86 H -0.62 0.65 0.35 -0.55 8.41 8.25 3mtqA1 HIS 86 HA -0.10 0.11 0.84 -0.75 4.63 4.72 3mtqA1 HIS 86 HB2 -0.20 -0.00 0.12 -0.04 3.26 3.14 3mtqA1 HIS 86 HB3 -0.11 -0.06 -0.04 -0.04 3.20 2.95 3mtqA1 HIS 86 HD2 -0.06 0.21 -0.35 -0.04 6.97 6.74 3mtqA1 HIS 86 HE1 0.03 -0.09 -0.11 -0.04 7.75 7.54 3mtqA1 LEU 87 H -0.00 0.25 0.09 -0.55 8.37 8.16 3mtqA1 LEU 87 HA -0.16 0.23 0.98 -0.75 4.35 4.64 3mtqA1 LEU 87 HB2 0.26 0.06 -0.13 -0.04 1.64 1.78 3mtqA1 LEU 87 HB3 0.17 0.01 0.08 -0.04 1.64 1.85 3mtqA1 LEU 87 HG 0.12 -0.08 -0.30 -0.04 1.64 1.34 3mtqA1 LEU 87 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 3mtqA1 LEU 87 HD23 0.27 0.01 -0.22 -0.04 0.89 0.91 3mtqA1 LEU 88 H -0.06 0.91 0.35 -0.55 8.37 9.03 3mtqA1 LEU 88 HA 0.03 0.19 0.84 -0.75 4.35 4.65 3mtqA1 LEU 88 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.62 3mtqA1 LEU 88 HB3 -0.00 0.01 -0.08 -0.04 1.64 1.53 3mtqA1 LEU 88 HG 0.01 0.05 -0.06 -0.04 1.64 1.59 3mtqA1 LEU 88 HD13 -0.02 -0.01 -0.39 -0.04 0.93 0.47 3mtqA1 LEU 88 HD23 -0.00 0.00 -0.12 -0.04 0.89 0.72 3mtqA1 SER 89 H 0.06 0.29 0.10 -0.55 8.46 8.36 3mtqA1 SER 89 HA 0.07 0.00 0.92 -0.75 4.49 4.73 3mtqA1 SER 89 HB2 0.24 0.00 -0.16 -0.04 3.95 3.99 3mtqA1 SER 89 HB3 0.28 0.00 -0.10 -0.04 3.93 4.08 3mtqA1 GLY 90 H 0.05 0.54 0.04 -0.55 8.43 8.52 3mtqA1 GLY 90 HA2 0.08 0.23 0.32 -0.51 4.01 4.14 3mtqA1 GLY 90 HA3 0.05 0.17 0.85 -0.51 4.01 4.57 3mtqA1 LEU 91 H -0.04 0.36 0.15 -0.55 8.37 8.30 3mtqA1 LEU 91 HA -0.15 -0.03 0.26 -0.75 4.35 3.67 3mtqA1 LEU 91 HB2 -0.27 -0.06 -0.02 -0.04 1.64 1.25 3mtqA1 LEU 91 HB3 -0.38 0.02 -0.23 -0.04 1.64 1.01 3mtqA1 LEU 91 HG -0.29 -0.03 -0.52 -0.04 1.64 0.77 3mtqA1 LEU 91 HD13 -0.81 -0.04 -0.19 -0.04 0.93 -0.15 3mtqA1 LEU 91 HD23 -0.71 0.02 -0.05 -0.04 0.89 0.11 3mtqA1 ASN 92 H -0.12 0.24 0.21 -0.55 8.53 8.31 3mtqA1 ASN 92 HA 0.07 0.08 0.47 -0.75 4.76 4.62 3mtqA1 ASN 92 HB2 0.02 -0.03 0.15 -0.04 2.88 2.97 3mtqA1 ASN 92 HB3 0.03 0.27 -0.12 -0.04 2.79 2.94 3mtqA1 ASN 92 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.86 3mtqA1 ASN 92 HD22 0.00 0.51 -0.08 -0.04 7.74 8.13 3mtqA1 LEU 93 H 0.01 0.22 0.15 -0.55 8.37 8.20 3mtqA1 LEU 93 HA -0.04 0.06 0.45 -0.75 4.35 4.06 3mtqA1 LEU 93 HB2 0.01 0.00 0.12 -0.04 1.64 1.73 3mtqA1 LEU 93 HB3 0.00 0.09 0.13 -0.04 1.64 1.83 3mtqA1 LEU 93 HG -0.00 0.01 -0.16 -0.04 1.64 1.44 3mtqA1 LEU 93 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 3mtqA1 LEU 93 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 3mtqA1 PRO 94 HA -0.01 0.09 0.29 -0.51 4.44 4.30 3mtqA1 PRO 94 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 3mtqA1 PRO 94 HB3 -0.01 0.11 0.07 -0.04 2.02 2.15 3mtqA1 PRO 94 HG2 -0.00 0.09 0.02 -0.04 2.03 2.09 3mtqA1 PRO 94 HG3 -0.00 0.16 0.00 -0.04 2.03 2.15 3mtqA1 PRO 94 HD2 -0.00 -0.07 0.12 -0.04 3.68 3.69 3mtqA1 PRO 94 HD3 -0.00 0.17 0.13 -0.04 3.65 3.91 3mtqA1 LEU 95 H -0.03 0.12 -0.42 -0.55 8.37 7.50 3mtqA1 LEU 95 HA -0.02 0.10 0.36 -0.75 4.35 4.03 3mtqA1 LEU 95 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.61 3mtqA1 LEU 95 HB3 -0.06 0.05 0.03 -0.04 1.64 1.63 3mtqA1 LEU 95 HG -0.03 -0.00 -0.38 -0.04 1.64 1.18 3mtqA1 LEU 95 HD13 -0.01 0.00 -0.18 -0.04 0.93 0.70 3mtqA1 LEU 95 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.62 3mtqA1 ILE 96 H -0.07 0.36 -0.11 -0.55 8.25 7.88 3mtqA1 ILE 96 HA -0.04 0.06 0.45 -0.75 4.18 3.90 3mtqA1 ILE 96 HB -0.05 0.05 0.11 -0.04 1.89 1.96 3mtqA1 ILE 96 HG12 -0.22 0.26 0.11 -0.04 1.49 1.60 3mtqA1 ILE 96 HG13 -0.53 -0.04 -0.05 -0.04 1.21 0.55 3mtqA1 ILE 96 HG23 0.11 0.01 -0.11 -0.04 0.93 0.90 3mtqA1 ILE 96 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.57 3mtqA1 ILE 97 H -0.03 0.56 -0.12 -0.55 8.25 8.11 3mtqA1 ILE 97 HA -0.03 0.00 0.39 -0.75 4.18 3.78 3mtqA1 ILE 97 HB -0.01 0.08 0.12 -0.04 1.89 2.04 3mtqA1 ILE 97 HG12 -0.01 0.00 0.01 -0.04 1.49 1.44 3mtqA1 ILE 97 HG13 -0.01 0.00 -0.04 -0.04 1.21 1.12 3mtqA1 ILE 97 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 3mtqA1 ILE 97 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 3mtqA1 ASP 98 H -0.02 0.63 -0.10 -0.55 8.40 8.36 3mtqA1 ASP 98 HA -0.01 0.00 0.42 -0.75 4.63 4.28 3mtqA1 ASP 98 HB2 -0.01 0.00 0.10 -0.04 2.71 2.76 3mtqA1 ASP 98 HB3 -0.01 0.02 0.07 -0.04 2.70 2.75 3mtqA1 LEU 99 H -0.01 0.55 -0.14 -0.55 8.37 8.23 3mtqA1 LEU 99 HA 0.02 0.04 0.38 -0.75 4.35 4.03 3mtqA1 LEU 99 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 3mtqA1 LEU 99 HB3 0.11 0.00 -0.11 -0.04 1.64 1.60 3mtqA1 LEU 99 HG 0.01 0.07 -0.00 -0.04 1.64 1.68 3mtqA1 LEU 99 HD13 0.06 -0.04 -0.18 -0.04 0.93 0.74 3mtqA1 LEU 99 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.74 3mtqA1 LEU 100 H -0.05 0.43 -0.19 -0.55 8.37 8.02 3mtqA1 LEU 100 HA -0.04 0.07 0.39 -0.75 4.35 4.01 3mtqA1 LEU 100 HB2 -0.06 -0.00 0.12 -0.04 1.64 1.66 3mtqA1 LEU 100 HB3 -0.07 0.03 -0.01 -0.04 1.64 1.55 3mtqA1 LEU 100 HG -0.20 0.06 0.00 -0.04 1.64 1.47 3mtqA1 LEU 100 HD13 -0.10 -0.02 -0.10 -0.04 0.93 0.67 3mtqA1 LEU 100 HD23 -0.38 -0.00 -0.09 -0.04 0.89 0.38 3mtqA1 ILE 101 H -0.02 0.53 -0.02 -0.55 8.25 8.19 3mtqA1 ILE 101 HA -0.01 0.04 0.52 -0.75 4.18 3.97 3mtqA1 ILE 101 HB -0.01 0.05 0.18 -0.04 1.89 2.07 3mtqA1 ILE 101 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.49 3mtqA1 ILE 101 HG13 -0.02 0.09 0.09 -0.04 1.21 1.34 3mtqA1 ILE 101 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3mtqA1 ILE 101 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.73 3mtqA1 SER 102 H -0.00 0.49 -0.20 -0.55 8.46 8.21 3mtqA1 SER 102 HA -0.00 0.06 0.64 -0.75 4.49 4.43 3mtqA1 SER 102 HB2 0.00 0.12 0.12 -0.04 3.95 4.15 3mtqA1 SER 102 HB3 -0.00 -0.12 0.18 -0.04 3.93 3.95 3mtqA1 ALA 103 H 0.01 0.42 -0.63 -0.55 8.40 7.65 3mtqA1 ALA 103 HA 0.04 0.09 0.25 -0.75 4.34 3.96 3mtqA1 ALA 103 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 3mtqA1 ALA 104 H 0.00 0.11 -0.23 -0.55 8.40 7.74 3mtqA1 ALA 104 HA -0.00 0.13 0.57 -0.75 4.34 4.28 3mtqA1 ALA 104 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.39 3mtqA1 GLU 105 H -0.00 0.38 -0.39 -0.55 8.60 8.04 3mtqA1 GLU 105 HA -0.01 -0.09 0.37 -0.75 4.29 3.82 3mtqA1 GLU 105 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 3mtqA1 GLU 105 HB3 -0.01 0.18 0.12 -0.04 1.99 2.24 3mtqA1 GLU 105 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.21 3mtqA1 GLU 105 HG3 -0.02 0.00 -0.24 -0.04 2.34 2.05 3mtqA1 ASP 106 H -0.01 0.05 0.19 -0.55 8.40 8.08 3mtqA1 ASP 106 HA -0.02 0.28 0.75 -0.75 4.63 4.88 3mtqA1 ASP 106 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.75 3mtqA1 ASP 106 HB3 -0.00 0.12 0.08 -0.04 2.70 2.85 3mtqA1 ASN 107 H -0.01 0.07 -0.01 -0.55 8.53 8.03 3mtqA1 ASN 107 HA 0.00 0.15 0.74 -0.75 4.76 4.90 3mtqA1 ASN 107 HB2 0.00 0.11 0.12 -0.04 2.88 3.07 3mtqA1 ASN 107 HB3 -0.00 -0.02 0.20 -0.04 2.79 2.92 3mtqA1 ASN 107 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 3mtqA1 ASN 107 HD22 0.01 0.08 0.04 -0.04 7.74 7.82 3mtqA1 THR 108 H -0.02 0.35 0.11 -0.55 8.28 8.17 3mtqA1 THR 108 HA -0.10 0.16 0.20 -0.75 4.39 3.90 3mtqA1 THR 108 HB -0.09 -0.01 0.07 -0.04 4.32 4.25 3mtqA1 THR 108 HG23 -0.59 0.01 -0.10 -0.04 1.22 0.51 3mtqA1 GLU 109 H -0.01 0.11 -0.17 -0.55 8.60 7.98 3mtqA1 GLU 109 HA -0.01 0.00 0.34 -0.75 4.29 3.87 3mtqA1 GLU 109 HB2 0.02 0.00 0.06 -0.04 2.09 2.14 3mtqA1 GLU 109 HB3 0.02 0.04 -0.13 -0.04 1.99 1.88 3mtqA1 GLU 109 HG2 0.06 0.01 0.03 -0.04 2.34 2.40 3mtqA1 GLU 109 HG3 0.08 0.00 0.02 -0.04 2.34 2.40 3mtqA1 LYS 110 H -0.01 0.13 -0.30 -0.55 8.42 7.69 3mtqA1 LYS 110 HA -0.00 0.05 0.46 -0.75 4.32 4.08 3mtqA1 LYS 110 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 3mtqA1 LYS 110 HB3 -0.01 0.13 0.13 -0.04 1.79 2.00 3mtqA1 LYS 110 HG2 -0.01 0.04 -0.21 -0.04 1.46 1.24 3mtqA1 LYS 110 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 3mtqA1 LYS 110 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 3mtqA1 LYS 110 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 3mtqA1 LYS 110 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 3mtqA1 LYS 110 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 3mtqA1 LEU 111 H -0.03 0.55 -0.10 -0.55 8.37 8.24 3mtqA1 LEU 111 HA -0.01 0.03 0.40 -0.75 4.35 4.01 3mtqA1 LEU 111 HB2 -0.03 0.06 0.01 -0.04 1.64 1.64 3mtqA1 LEU 111 HB3 -0.06 0.08 0.09 -0.04 1.64 1.70 3mtqA1 LEU 111 HG -0.02 -0.10 -0.39 -0.04 1.64 1.10 3mtqA1 LEU 111 HD13 0.01 0.06 -0.03 -0.04 0.93 0.93 3mtqA1 LEU 111 HD23 -0.03 0.03 -0.09 -0.04 0.89 0.76 3mtqA1 ILE 112 H -0.06 0.51 -0.18 -0.55 8.25 7.98 3mtqA1 ILE 112 HA -0.02 0.03 0.38 -0.75 4.18 3.82 3mtqA1 ILE 112 HB -0.05 0.05 0.11 -0.04 1.89 1.97 3mtqA1 ILE 112 HG12 -0.06 -0.06 -0.07 -0.04 1.49 1.26 3mtqA1 ILE 112 HG13 -0.12 0.03 -0.02 -0.04 1.21 1.06 3mtqA1 ILE 112 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 3mtqA1 ILE 112 HD13 -0.29 -0.00 -0.11 -0.04 0.88 0.43 3mtqA1 THR 113 H -0.01 0.57 -0.04 -0.55 8.28 8.25 3mtqA1 THR 113 HA -0.00 0.01 0.44 -0.75 4.39 4.09 3mtqA1 THR 113 HB 0.00 -0.03 0.03 -0.04 4.32 4.28 3mtqA1 THR 113 HG23 0.01 0.01 0.06 -0.04 1.22 1.25 3mtqA1 GLU 114 H -0.01 0.58 -0.08 -0.55 8.60 8.55 3mtqA1 GLU 114 HA -0.00 -0.00 0.47 -0.75 4.29 4.00 3mtqA1 GLU 114 HB2 -0.01 0.19 0.12 -0.04 2.09 2.35 3mtqA1 GLU 114 HB3 -0.00 -0.05 -0.03 -0.04 1.99 1.87 3mtqA1 GLU 114 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 3mtqA1 GLU 114 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 3mtqA1 ALA 115 H -0.01 0.68 -0.17 -0.55 8.40 8.36 3mtqA1 ALA 115 HA -0.01 -0.03 0.47 -0.75 4.34 4.02 3mtqA1 ALA 115 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 3mtqA1 LEU 116 H -0.01 0.68 -0.15 -0.55 8.37 8.35 3mtqA1 LEU 116 HA -0.01 -0.04 0.45 -0.75 4.35 4.00 3mtqA1 LEU 116 HB2 -0.01 0.15 0.19 -0.04 1.64 1.93 3mtqA1 LEU 116 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 3mtqA1 LEU 116 HG -0.01 0.02 0.03 -0.04 1.64 1.64 3mtqA1 LEU 116 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 3mtqA1 LEU 116 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 3mtqA1 THR 117 H -0.01 0.65 -0.09 -0.55 8.28 8.29 3mtqA1 THR 117 HA -0.00 0.03 0.46 -0.75 4.39 4.13 3mtqA1 THR 117 HB -0.00 0.08 0.19 -0.04 4.32 4.54 3mtqA1 THR 117 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 3mtqA1 ASN 118 H -0.00 0.67 -0.11 -0.55 8.53 8.54 3mtqA1 ASN 118 HA -0.00 0.00 0.30 -0.75 4.76 4.30 3mtqA1 ASN 118 HB2 -0.00 0.00 0.12 -0.04 2.88 2.96 3mtqA1 ASN 118 HB3 -0.01 0.00 0.04 -0.04 2.79 2.79 3mtqA1 ASN 118 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.95 3mtqA1 ASN 118 HD22 -0.01 -0.03 -0.09 -0.04 7.74 7.57 3mtqA1 ALA 119 H -0.01 0.66 -0.21 -0.55 8.40 8.30 3mtqA1 ALA 119 HA -0.01 -0.03 0.39 -0.75 4.34 3.95 3mtqA1 ALA 119 HB3 -0.01 0.00 0.02 -0.04 1.41 1.39 3mtqA1 LYS 120 H -0.00 0.63 -0.09 -0.55 8.42 8.40 3mtqA1 LYS 120 HA -0.00 -0.01 0.46 -0.75 4.32 4.01 3mtqA1 LYS 120 HB2 -0.00 0.13 0.19 -0.04 1.87 2.15 3mtqA1 LYS 120 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.78 3mtqA1 LYS 120 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.41 3mtqA1 LYS 120 HG3 -0.01 0.11 0.10 -0.04 1.46 1.62 3mtqA1 LYS 120 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 3mtqA1 LYS 120 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3mtqA1 LYS 120 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3mtqA1 LYS 120 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 3mtqA1 GLU 121 H -0.00 0.36 -0.25 -0.55 8.60 8.16 3mtqA1 GLU 121 HA 0.00 0.03 0.42 -0.75 4.29 4.00 3mtqA1 GLU 121 HB2 -0.00 0.09 0.11 -0.04 2.09 2.25 3mtqA1 GLU 121 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.90 3mtqA1 GLU 121 HG2 0.00 -0.03 0.02 -0.04 2.34 2.28 3mtqA1 GLU 121 HG3 -0.00 0.26 0.05 -0.04 2.34 2.61 3mtqA1 SER 122 H 0.00 0.30 -0.28 -0.55 8.46 7.93 3mtqA1 SER 122 HA 0.00 0.02 0.46 -0.75 4.49 4.22 3mtqA1 SER 122 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 3mtqA1 SER 122 HB3 -0.00 0.14 0.12 -0.04 3.93 4.14 3mtqA1 ILE 123 H 0.01 0.35 -0.27 -0.55 8.25 7.79 3mtqA1 ILE 123 HA 0.01 -0.04 0.71 -0.75 4.18 4.10 3mtqA1 ILE 123 HB 0.01 0.15 0.22 -0.04 1.89 2.23 3mtqA1 ILE 123 HG12 0.00 -0.08 0.04 -0.04 1.49 1.41 3mtqA1 ILE 123 HG13 0.00 0.07 -0.00 -0.04 1.21 1.24 3mtqA1 ILE 123 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.81 3mtqA1 ILE 123 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.73 3mtqA1 GLN 124 H 0.03 0.21 0.21 -0.55 8.47 8.37 3mtqA1 GLN 124 HA 0.05 0.16 0.84 -0.75 4.36 4.65 3mtqA1 GLN 124 HB2 0.04 -0.11 -0.05 -0.04 2.15 1.99 3mtqA1 GLN 124 HB3 0.02 0.29 -0.51 -0.04 2.02 1.79 3mtqA1 GLN 124 HG2 0.02 0.09 -0.06 -0.04 2.40 2.42 3mtqA1 GLN 124 HG3 0.03 -0.18 -0.35 -0.04 2.39 1.85 3mtqA1 GLN 124 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.85 3mtqA1 GLN 124 HE22 0.01 0.22 -0.01 -0.04 7.69 7.86 3mtqA1 TYR 125 H 0.15 0.23 0.13 -0.55 8.29 8.25 3mtqA1 TYR 125 HA -0.01 0.16 0.80 -0.75 4.56 4.76 3mtqA1 TYR 125 HB2 -0.00 0.10 0.12 -0.04 3.06 3.23 3mtqA1 TYR 125 HB3 -0.00 -0.01 0.26 -0.04 2.98 3.19 3mtqA1 TYR 125 HD2 -0.00 0.03 0.07 -0.04 7.15 7.21 3mtqA1 TYR 125 HE2 -0.00 0.06 0.01 -0.04 6.85 6.87 3mtqA1 CYS 126 H 0.13 0.31 0.13 -0.55 8.50 8.53 3mtqA1 CYS 126 HA -0.02 0.03 0.26 -0.75 4.58 4.11 3mtqA1 CYS 126 HB2 0.02 0.03 0.11 -0.04 2.97 3.09 3mtqA1 CYS 126 HB3 -0.01 0.03 0.05 -0.04 2.97 3.00 3mtqA1 ASN 127 H -0.35 0.11 -0.24 -0.55 8.53 7.50 3mtqA1 ASN 127 HA -0.16 0.10 0.34 -0.75 4.76 4.29 3mtqA1 ASN 127 HB2 -0.95 -0.01 0.02 -0.04 2.88 1.89 3mtqA1 ASN 127 HB3 -0.26 0.07 0.05 -0.04 2.79 2.61 3mtqA1 ASN 127 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 3mtqA1 ASN 127 HD22 -0.05 0.04 0.02 -0.04 7.74 7.71 3mtqA1 GLN 128 H -0.39 0.28 -0.35 -0.55 8.47 7.46 3mtqA1 GLN 128 HA -0.15 0.18 0.59 -0.75 4.36 4.21 3mtqA1 GLN 128 HB2 -0.12 0.06 0.18 -0.04 2.15 2.23 3mtqA1 GLN 128 HB3 -0.06 0.03 0.03 -0.04 2.02 1.98 3mtqA1 GLN 128 HG2 -0.17 0.06 -0.08 -0.04 2.40 2.17 3mtqA1 GLN 128 HG3 -0.63 -0.10 -0.05 -0.04 2.39 1.56 3mtqA1 GLN 128 HE21 0.13 0.02 -0.00 -0.04 6.97 7.08 3mtqA1 GLN 128 HE22 0.06 0.00 -0.02 -0.04 7.69 7.70 3mtqA1 THR 129 H -0.08 0.35 0.11 -0.55 8.28 8.11 3mtqA1 THR 129 HA -0.03 0.09 0.35 -0.75 4.39 4.05 3mtqA1 THR 129 HB -0.01 0.05 -0.04 -0.04 4.32 4.28 3mtqA1 THR 129 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 3mtqA1 ILE 130 H -0.05 0.47 0.01 -0.55 8.25 8.13 3mtqA1 ILE 130 HA -0.02 0.07 0.58 -0.75 4.18 4.06 3mtqA1 ILE 130 HB -0.04 0.13 0.10 -0.04 1.89 2.04 3mtqA1 ILE 130 HG12 -0.02 0.01 0.01 -0.04 1.49 1.46 3mtqA1 ILE 130 HG13 -0.02 -0.07 0.08 -0.04 1.21 1.15 3mtqA1 ILE 130 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 3mtqA1 ILE 130 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.82 3mtqA1 ALA 131 H -0.07 0.19 -0.36 -0.55 8.40 7.62 3mtqA1 ALA 131 HA -0.04 0.03 0.34 -0.75 4.34 3.92 3mtqA1 ALA 131 HB3 -0.06 0.04 0.11 -0.04 1.41 1.45 3mtqA1 SER 132 H -0.04 0.35 -0.31 -0.55 8.46 7.92 3mtqA1 SER 132 HA -0.02 0.00 0.43 -0.75 4.49 4.15 3mtqA1 SER 132 HB2 -0.02 0.00 0.13 -0.04 3.95 4.02 3mtqA1 SER 132 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 3mtqA1 ALA 133 H -0.02 0.40 -0.22 -0.55 8.40 8.02 3mtqA1 ALA 133 HA -0.01 0.03 0.23 -0.75 4.34 3.84 3mtqA1 ALA 133 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46