============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 3 1.000 -0.528 21.489 70.278 -99.200 -91.000 TYR 21 0.840 -0.689 26.884 80.184 -99.200 -91.000 TYR 32 0.840 2.705 21.080 95.376 -99.200 -91.000 HIS 34 0.900 -4.658 25.995 86.738 -99.200 -91.000 HIS 39 0.900 9.171 32.246 93.483 -99.200 -91.000 PHE 59 1.000 12.839 35.303 83.564 -99.200 -91.000 TRP 85 1.040 12.530 26.964 73.302 -99.200 -91.000 TRP6 85 1.020 11.956 24.854 74.196 -99.200 -91.000 TRP 89 1.040 1.115 34.107 79.273 -99.200 -91.000 TRP6 89 1.020 -0.800 34.346 80.648 -99.200 -91.000 HIS 90 0.900 -1.938 38.143 78.121 -99.200 -91.000 PHE 96 1.000 6.566 26.936 75.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mjqA1 LYS 2 HA 0.00 0.01 0.19 -0.75 4.32 3.76 3mjqA1 ASN 3 H 0.07 0.14 0.12 -0.55 8.53 8.31 3mjqA1 ASN 3 HA 0.09 0.14 0.52 -0.75 4.76 4.76 3mjqA1 PHE 4 H 0.21 -0.00 -0.20 -0.55 8.34 7.79 3mjqA1 PHE 4 HA 0.02 0.10 0.36 -0.75 4.62 4.34 3mjqA1 PHE 4 HB2 -0.01 0.00 0.07 -0.04 3.15 3.18 3mjqA1 PHE 4 HB3 -0.01 -0.05 0.08 -0.04 3.06 3.04 3mjqA1 PHE 4 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.18 3mjqA1 PHE 4 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 3mjqA1 PHE 4 HZ -0.00 0.01 -0.07 -0.04 7.32 7.22 3mjqA1 LEU 5 H 0.21 0.14 -0.13 -0.55 8.37 8.05 3mjqA1 LEU 5 HA -0.12 0.02 0.31 -0.75 4.35 3.80 3mjqA1 LEU 5 HB2 0.19 0.13 -0.05 -0.04 1.64 1.87 3mjqA1 LEU 5 HB3 0.23 0.05 -0.04 -0.04 1.64 1.84 3mjqA1 LEU 5 HG 0.17 -0.09 0.03 -0.04 1.64 1.71 3mjqA1 LEU 5 HD13 0.05 0.04 -0.06 -0.04 0.93 0.91 3mjqA1 LEU 5 HD23 0.26 -0.01 -0.03 -0.04 0.89 1.08 3mjqA1 GLU 6 H 0.09 0.17 -0.60 -0.55 8.60 7.71 3mjqA1 GLU 6 HA 0.07 -0.09 0.45 -0.75 4.29 3.96 3mjqA1 GLU 6 HB2 0.10 -0.00 0.12 -0.04 2.09 2.27 3mjqA1 GLU 6 HB3 0.03 0.24 0.06 -0.04 1.99 2.28 3mjqA1 GLU 6 HG2 0.03 -0.01 0.07 -0.04 2.34 2.39 3mjqA1 GLU 6 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38 3mjqA1 THR 7 H -0.16 0.92 -0.23 -0.55 8.28 8.26 3mjqA1 THR 7 HA -0.07 0.09 0.66 -0.75 4.39 4.32 3mjqA1 THR 7 HB -0.11 -0.10 0.17 -0.04 4.32 4.25 3mjqA1 THR 7 HG23 -0.04 0.01 0.04 -0.04 1.22 1.20 3mjqA1 ILE 8 H -0.10 0.63 -0.24 -0.55 8.25 7.99 3mjqA1 ILE 8 HA -0.09 0.04 0.88 -0.75 4.18 4.26 3mjqA1 ILE 8 HB -0.05 0.21 0.16 -0.04 1.89 2.17 3mjqA1 ILE 8 HG12 -0.19 -0.00 -0.11 -0.04 1.49 1.15 3mjqA1 ILE 8 HG13 -0.37 -0.02 -0.20 -0.04 1.21 0.58 3mjqA1 ILE 8 HG23 -0.01 -0.08 -0.03 -0.04 0.93 0.77 3mjqA1 ILE 8 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.72 3mjqA1 GLU 9 H -0.03 0.10 0.15 -0.55 8.60 8.27 3mjqA1 GLU 9 HA -0.01 0.11 0.44 -0.75 4.29 4.07 3mjqA1 GLU 9 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 3mjqA1 GLU 9 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 3mjqA1 GLU 9 HG2 -0.02 -0.00 0.10 -0.04 2.34 2.38 3mjqA1 GLU 9 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 3mjqA1 ASP 10 H -0.00 -0.04 -0.26 -0.55 8.40 7.55 3mjqA1 ASP 10 HA 0.00 0.15 0.46 -0.75 4.63 4.49 3mjqA1 ASP 10 HB2 0.01 -0.05 0.01 -0.04 2.71 2.64 3mjqA1 ASP 10 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 3mjqA1 ILE 12 HA -0.03 0.20 0.47 -0.75 4.18 4.07 3mjqA1 ILE 12 HB 0.19 -0.08 0.17 -0.04 1.89 2.13 3mjqA1 ILE 12 HG12 -0.03 -0.03 -0.10 -0.04 1.49 1.29 3mjqA1 ILE 12 HG13 0.04 0.10 -0.68 -0.04 1.21 0.62 3mjqA1 ILE 12 HG23 0.32 -0.01 -0.27 -0.04 0.93 0.93 3mjqA1 ILE 12 HD13 0.17 -0.01 -0.03 -0.04 0.88 0.97 3mjqA1 LEU 13 H -0.01 0.53 0.36 -0.55 8.37 8.70 3mjqA1 LEU 13 HA 0.03 0.40 0.98 -0.75 4.35 5.01 3mjqA1 LEU 13 HB2 -0.03 -0.10 -0.00 -0.04 1.64 1.46 3mjqA1 LEU 13 HB3 -0.05 0.02 0.05 -0.04 1.64 1.62 3mjqA1 LEU 13 HG -0.03 -0.03 -0.24 -0.04 1.64 1.30 3mjqA1 LEU 13 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 3mjqA1 LEU 13 HD23 -0.08 0.03 0.04 -0.04 0.89 0.84 3mjqA1 ILE 14 H 0.05 0.54 0.33 -0.55 8.25 8.61 3mjqA1 ILE 14 HA 0.14 0.33 1.03 -0.75 4.18 4.93 3mjqA1 ILE 14 HB -0.04 -0.10 0.15 -0.04 1.89 1.87 3mjqA1 ILE 14 HG12 0.23 -0.01 -0.09 -0.04 1.49 1.58 3mjqA1 ILE 14 HG13 0.43 0.05 0.04 -0.04 1.21 1.69 3mjqA1 ILE 14 HG23 -0.26 -0.02 -0.17 -0.04 0.93 0.44 3mjqA1 ILE 14 HD13 0.43 -0.01 -0.35 -0.04 0.88 0.90 3mjqA1 ILE 15 H -0.00 0.64 0.31 -0.55 8.25 8.65 3mjqA1 ILE 15 HA -0.11 0.20 1.20 -0.75 4.18 4.72 3mjqA1 ILE 15 HB -0.07 0.01 -0.11 -0.04 1.89 1.68 3mjqA1 ILE 15 HG12 -0.05 -0.00 -0.10 -0.04 1.49 1.29 3mjqA1 ILE 15 HG13 -0.04 -0.04 0.15 -0.04 1.21 1.23 3mjqA1 ILE 15 HG23 -0.07 0.00 -0.31 -0.04 0.93 0.51 3mjqA1 ILE 15 HD13 0.06 0.04 -0.20 -0.04 0.88 0.74 3mjqA1 ASN 16 H -0.05 0.38 0.27 -0.55 8.53 8.58 3mjqA1 ASN 16 HA 0.16 0.20 0.70 -0.75 4.76 5.06 3mjqA1 ASN 16 HB2 0.00 -0.04 0.25 -0.04 2.88 3.05 3mjqA1 ASN 16 HB3 -0.03 0.06 0.13 -0.04 2.79 2.91 3mjqA1 ASN 16 HD21 -0.07 0.03 0.00 -0.04 7.03 6.96 3mjqA1 ASN 16 HD22 -0.08 0.08 0.01 -0.04 7.74 7.71 3mjqA1 ARG 17 H -0.06 0.25 0.23 -0.55 8.46 8.33 3mjqA1 ARG 17 HA -1.23 0.15 0.40 -0.75 4.34 2.90 3mjqA1 ARG 17 HB2 -0.32 0.13 0.18 -0.04 1.90 1.85 3mjqA1 ARG 17 HB3 -0.21 -0.05 0.08 -0.04 1.80 1.58 3mjqA1 ARG 17 HG2 -0.27 -0.02 -0.03 -0.04 1.67 1.31 3mjqA1 ARG 17 HG3 -0.72 0.03 0.10 -0.04 1.67 1.04 3mjqA1 ARG 17 HD2 -0.49 0.05 0.03 -0.04 3.22 2.76 3mjqA1 ARG 17 HD3 -0.20 -0.03 0.04 -0.04 3.22 2.99 3mjqA1 GLU 18 H -0.07 -0.01 -0.21 -0.55 8.60 7.76 3mjqA1 GLU 18 HA -0.03 0.21 0.59 -0.75 4.29 4.30 3mjqA1 GLU 18 HB2 -0.04 -0.08 0.06 -0.04 2.09 1.99 3mjqA1 GLU 18 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 3mjqA1 GLU 18 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 3mjqA1 GLU 18 HG3 -0.03 -0.03 -0.00 -0.04 2.34 2.24 3mjqA1 GLY 19 H -0.03 0.40 -0.46 -0.55 8.43 7.78 3mjqA1 GLY 19 HA2 -0.14 0.09 0.22 -0.51 4.01 3.66 3mjqA1 GLY 19 HA3 -0.54 0.09 0.50 -0.51 4.01 3.54 3mjqA1 ARG 20 H -0.14 -0.08 -0.15 -0.55 8.46 7.54 3mjqA1 ARG 20 HA -0.19 0.26 0.73 -0.75 4.34 4.38 3mjqA1 ARG 20 HB2 -0.09 -0.17 0.02 -0.04 1.90 1.62 3mjqA1 ARG 20 HB3 -0.10 0.14 -0.07 -0.04 1.80 1.73 3mjqA1 ARG 20 HG2 -0.04 -0.07 -0.14 -0.04 1.67 1.38 3mjqA1 ARG 20 HG3 -0.03 0.03 -0.04 -0.04 1.67 1.59 3mjqA1 ARG 20 HD2 -0.08 0.08 -0.10 -0.04 3.22 3.09 3mjqA1 ARG 20 HD3 -0.05 -0.05 -0.20 -0.04 3.22 2.88 3mjqA1 LEU 21 H -0.14 0.34 0.08 -0.55 8.37 8.10 3mjqA1 LEU 21 HA -0.15 0.08 0.78 -0.75 4.35 4.30 3mjqA1 LEU 21 HB2 -0.15 0.26 0.19 -0.04 1.64 1.90 3mjqA1 LEU 21 HB3 -0.17 -0.01 -0.01 -0.04 1.64 1.41 3mjqA1 LEU 21 HG -0.11 -0.03 -0.04 -0.04 1.64 1.42 3mjqA1 LEU 21 HD13 -0.12 -0.02 -0.15 -0.04 0.93 0.60 3mjqA1 LEU 21 HD23 -0.13 0.03 -0.03 -0.04 0.89 0.72 3mjqA1 LEU 22 H -0.25 0.31 0.39 -0.55 8.37 8.27 3mjqA1 LEU 22 HA -0.42 0.03 0.42 -0.75 4.35 3.63 3mjqA1 LEU 22 HB2 -0.64 0.08 0.05 -0.04 1.64 1.10 3mjqA1 LEU 22 HB3 -1.77 -0.03 -0.02 -0.04 1.64 -0.22 3mjqA1 LEU 22 HG -0.50 -0.02 0.01 -0.04 1.64 1.08 3mjqA1 LEU 22 HD13 -0.20 0.04 -0.06 -0.04 0.93 0.67 3mjqA1 LEU 22 HD23 -0.28 -0.03 -0.14 -0.04 0.89 0.40 3mjqA1 TYR 23 H -0.17 0.32 0.19 -0.55 8.29 8.08 3mjqA1 TYR 23 HA -0.04 0.22 0.80 -0.75 4.56 4.78 3mjqA1 TYR 23 HB2 0.03 0.03 -0.14 -0.04 3.06 2.95 3mjqA1 TYR 23 HB3 -0.03 -0.11 -0.01 -0.04 2.98 2.79 3mjqA1 TYR 23 HD2 0.19 -0.04 -0.19 -0.04 7.15 7.07 3mjqA1 TYR 23 HE2 0.14 -0.03 -0.13 -0.04 6.85 6.80 3mjqA1 ALA 24 H -0.92 0.32 0.22 -0.55 8.40 7.48 3mjqA1 ALA 24 HA -0.30 0.45 0.84 -0.75 4.34 4.58 3mjqA1 ALA 24 HB3 -0.16 0.00 -0.04 -0.04 1.41 1.17 3mjqA1 ASN 25 H -0.14 0.37 0.24 -0.55 8.53 8.45 3mjqA1 ASN 25 HA -0.12 0.19 1.01 -0.75 4.76 5.08 3mjqA1 ASN 25 HB2 0.04 -0.05 0.15 -0.04 2.88 2.98 3mjqA1 ASN 25 HB3 0.11 0.02 -0.07 -0.04 2.79 2.81 3mjqA1 ASN 25 HD21 0.03 0.46 0.22 -0.04 7.03 7.70 3mjqA1 ASN 25 HD22 0.06 0.05 0.06 -0.04 7.74 7.88 3mjqA1 THR 26 H -0.01 0.20 0.21 -0.55 8.28 8.13 3mjqA1 THR 26 HA 0.00 0.00 0.34 -0.75 4.39 3.98 3mjqA1 THR 26 HB -0.01 0.00 0.19 -0.04 4.32 4.46 3mjqA1 THR 26 HG23 -0.00 0.04 0.00 -0.04 1.22 1.22 3mjqA1 ALA 27 H -0.00 0.12 -0.54 -0.55 8.40 7.43 3mjqA1 ALA 27 HA -0.00 -0.01 0.37 -0.75 4.34 3.95 3mjqA1 ALA 27 HB3 -0.00 0.07 -0.05 -0.04 1.41 1.38 3mjqA1 VAL 28 H -0.01 0.58 -0.13 -0.55 8.24 8.13 3mjqA1 VAL 28 HA 0.01 0.01 0.40 -0.75 4.13 3.79 3mjqA1 VAL 28 HB -0.02 0.06 0.05 -0.04 2.12 2.17 3mjqA1 VAL 28 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 3mjqA1 VAL 28 HG23 -0.04 0.01 0.04 -0.04 0.95 0.92 3mjqA1 PRO 29 HA 0.07 0.18 0.36 -0.51 4.44 4.54 3mjqA1 PRO 29 HB2 0.03 0.02 0.10 -0.04 2.28 2.39 3mjqA1 PRO 29 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 3mjqA1 PRO 29 HG2 0.08 -0.06 -0.06 -0.04 2.03 1.95 3mjqA1 PRO 29 HG3 0.06 -0.01 -0.21 -0.04 2.03 1.83 3mjqA1 PRO 29 HD2 0.02 0.15 -0.08 -0.04 3.68 3.72 3mjqA1 PRO 29 HD3 0.01 0.08 -0.01 -0.04 3.65 3.68 3mjqA1 LYS 30 H 0.01 0.59 -0.16 -0.55 8.42 8.31 3mjqA1 LYS 30 HA 0.00 -0.05 0.35 -0.75 4.32 3.87 3mjqA1 LYS 30 HB2 0.00 0.00 0.09 -0.04 1.87 1.93 3mjqA1 LYS 30 HB3 0.00 0.09 0.15 -0.04 1.79 1.99 3mjqA1 LYS 30 HG2 -0.00 0.02 -0.18 -0.04 1.46 1.26 3mjqA1 LYS 30 HG3 -0.00 -0.07 0.01 -0.04 1.46 1.36 3mjqA1 LYS 30 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 3mjqA1 LYS 30 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 3mjqA1 LYS 30 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 3mjqA1 LYS 30 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 3mjqA1 LYS 31 H 0.00 0.66 -0.03 -0.55 8.42 8.50 3mjqA1 LYS 31 HA -0.01 0.03 0.56 -0.75 4.32 4.15 3mjqA1 LYS 31 HB2 0.01 0.05 0.12 -0.04 1.87 2.00 3mjqA1 LYS 31 HB3 -0.00 -0.10 0.05 -0.04 1.79 1.70 3mjqA1 LYS 31 HG2 -0.00 -0.03 0.13 -0.04 1.46 1.52 3mjqA1 LYS 31 HG3 -0.00 0.01 0.09 -0.04 1.46 1.52 3mjqA1 LYS 31 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 3mjqA1 LYS 31 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 3mjqA1 LYS 31 HE2 -0.00 0.02 0.06 -0.04 2.99 3.03 3mjqA1 LYS 31 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 3mjqA1 LEU 32 H 0.02 0.79 0.04 -0.55 8.37 8.68 3mjqA1 LEU 32 HA -0.00 0.11 0.68 -0.75 4.35 4.38 3mjqA1 LEU 32 HB2 0.09 0.23 0.08 -0.04 1.64 2.00 3mjqA1 LEU 32 HB3 0.28 -0.12 -0.00 -0.04 1.64 1.75 3mjqA1 LEU 32 HG 0.17 0.10 -0.11 -0.04 1.64 1.75 3mjqA1 LEU 32 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 3mjqA1 LEU 32 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.82 3mjqA1 GLY 33 H -0.03 0.54 -0.22 -0.55 8.43 8.18 3mjqA1 GLY 33 HA2 -0.07 0.08 0.32 -0.51 4.01 3.83 3mjqA1 GLY 33 HA3 -0.17 -0.08 0.48 -0.51 4.01 3.73 3mjqA1 TYR 34 H 0.06 0.10 -0.39 -0.55 8.29 7.52 3mjqA1 TYR 34 HA -0.01 0.14 0.82 -0.75 4.56 4.76 3mjqA1 TYR 34 HB2 -0.02 0.01 -0.11 -0.04 3.06 2.90 3mjqA1 TYR 34 HB3 -0.02 -0.04 0.02 -0.04 2.98 2.90 3mjqA1 TYR 34 HD2 -0.01 -0.05 -0.03 -0.04 7.15 7.01 3mjqA1 TYR 34 HE2 -0.01 0.17 0.01 -0.04 6.85 6.97 3mjqA1 THR 35 H 0.15 0.11 0.12 -0.55 8.28 8.12 3mjqA1 THR 35 HA 0.07 0.25 0.82 -0.75 4.39 4.78 3mjqA1 THR 35 HB 0.06 -0.10 0.11 -0.04 4.32 4.34 3mjqA1 THR 35 HG23 0.06 -0.07 0.09 -0.04 1.22 1.26 3mjqA1 HIS 36 H 0.13 0.16 0.13 -0.55 8.41 8.29 3mjqA1 HIS 36 HA -0.03 0.15 0.34 -0.75 4.63 4.34 3mjqA1 HIS 36 HB2 -0.02 0.02 0.08 -0.04 3.26 3.30 3mjqA1 HIS 36 HB3 -0.00 -0.07 0.07 -0.04 3.20 3.16 3mjqA1 HIS 36 HD2 0.01 -0.03 -0.21 -0.04 6.97 6.69 3mjqA1 HIS 36 HE1 -0.10 0.04 0.04 -0.04 7.75 7.69 3mjqA1 GLU 37 H 0.09 -0.02 -0.11 -0.55 8.60 8.01 3mjqA1 GLU 37 HA 0.03 0.12 0.37 -0.75 4.29 4.05 3mjqA1 GLU 37 HB2 0.04 -0.15 0.10 -0.04 2.09 2.03 3mjqA1 GLU 37 HB3 0.02 0.08 -0.02 -0.04 1.99 2.04 3mjqA1 GLU 37 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 3mjqA1 GLU 37 HG3 0.06 0.06 0.02 -0.04 2.34 2.45 3mjqA1 GLU 38 H 0.01 -0.12 -0.22 -0.55 8.60 7.73 3mjqA1 GLU 38 HA -0.03 0.03 0.28 -0.75 4.29 3.82 3mjqA1 GLU 38 HB2 0.02 0.03 0.10 -0.04 2.09 2.19 3mjqA1 GLU 38 HB3 -0.01 0.07 0.00 -0.04 1.99 2.02 3mjqA1 GLU 38 HG2 0.03 0.06 0.04 -0.04 2.34 2.43 3mjqA1 GLU 38 HG3 0.04 -0.15 0.08 -0.04 2.34 2.27 3mjqA1 LEU 39 H -0.07 0.79 -0.22 -0.55 8.37 8.32 3mjqA1 LEU 39 HA -0.18 -0.04 0.10 -0.75 4.35 3.48 3mjqA1 LEU 39 HB2 -0.14 0.09 0.14 -0.04 1.64 1.68 3mjqA1 LEU 39 HB3 -0.24 0.00 0.03 -0.04 1.64 1.39 3mjqA1 LEU 39 HG -0.11 -0.03 -0.08 -0.04 1.64 1.37 3mjqA1 LEU 39 HD13 -0.03 -0.01 -0.25 -0.04 0.93 0.61 3mjqA1 LEU 39 HD23 -0.04 -0.05 -0.25 -0.04 0.89 0.51 3mjqA1 SER 41 HA -0.05 -0.13 0.21 -0.75 4.49 3.76 3mjqA1 SER 41 HB2 -0.05 0.12 0.11 -0.04 3.95 4.09 3mjqA1 SER 41 HB3 -0.03 -0.10 0.07 -0.04 3.93 3.83 3mjqA1 HIS 43 HA -0.06 0.04 0.22 -0.75 4.63 4.08 3mjqA1 HIS 43 HB2 -0.04 0.08 0.19 -0.04 3.26 3.45 3mjqA1 HIS 43 HB3 -0.05 -0.11 0.07 -0.04 3.20 3.07 3mjqA1 HIS 43 HD2 -0.03 0.00 0.00 -0.04 6.97 6.90 3mjqA1 HIS 43 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.64 3mjqA1 ILE 44 H -0.35 0.79 0.26 -0.55 8.25 8.41 3mjqA1 ILE 44 HA -0.06 0.09 0.35 -0.75 4.18 3.80 3mjqA1 ILE 44 HB -0.13 0.06 0.04 -0.04 1.89 1.83 3mjqA1 ILE 44 HG12 -0.04 0.01 -0.10 -0.04 1.49 1.31 3mjqA1 ILE 44 HG13 -0.02 -0.09 -0.17 -0.04 1.21 0.89 3mjqA1 ILE 44 HG23 -0.10 0.01 -0.02 -0.04 0.93 0.79 3mjqA1 ILE 44 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 3mjqA1 LEU 45 H 0.49 0.19 -0.24 -0.55 8.37 8.26 3mjqA1 LEU 45 HA 0.07 -0.04 0.36 -0.75 4.35 3.98 3mjqA1 LEU 45 HB2 0.17 0.07 -0.05 -0.04 1.64 1.79 3mjqA1 LEU 45 HB3 0.01 0.05 -0.14 -0.04 1.64 1.52 3mjqA1 LEU 45 HG 0.05 -0.08 -0.18 -0.04 1.64 1.40 3mjqA1 LEU 45 HD13 0.11 0.03 -0.14 -0.04 0.93 0.89 3mjqA1 LEU 45 HD23 0.15 0.02 -0.21 -0.04 0.89 0.82 3mjqA1 THR 46 H 0.09 0.67 -0.43 -0.55 8.28 8.07 3mjqA1 THR 46 HA -0.00 0.02 0.35 -0.75 4.39 4.00 3mjqA1 THR 46 HB -0.05 0.19 0.04 -0.04 4.32 4.47 3mjqA1 THR 46 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 3mjqA1 ILE 47 H 0.00 0.38 -0.23 -0.55 8.25 7.85 3mjqA1 ILE 47 HA 0.04 0.20 0.74 -0.75 4.18 4.40 3mjqA1 ILE 47 HB -0.01 0.07 0.09 -0.04 1.89 2.00 3mjqA1 ILE 47 HG12 -0.16 0.03 -0.08 -0.04 1.49 1.24 3mjqA1 ILE 47 HG13 -0.09 0.04 -0.02 -0.04 1.21 1.10 3mjqA1 ILE 47 HG23 0.05 0.01 -0.00 -0.04 0.93 0.95 3mjqA1 ILE 47 HD13 -0.10 -0.01 -0.05 -0.04 0.88 0.67 3mjqA1 THR 48 H 0.02 0.26 0.06 -0.55 8.28 8.07 3mjqA1 THR 48 HA 0.01 0.32 0.93 -0.75 4.39 4.89 3mjqA1 THR 48 HB 0.00 -0.03 0.01 -0.04 4.32 4.26 3mjqA1 THR 48 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.12 3mjqA1 SER 49 H 0.02 0.51 0.09 -0.55 8.46 8.53 3mjqA1 SER 49 HA 0.01 0.20 0.95 -0.75 4.49 4.89 3mjqA1 SER 49 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 3mjqA1 SER 49 HB3 0.00 0.09 0.23 -0.04 3.93 4.21 3mjqA1 ALA 50 H 0.01 0.23 -0.25 -0.55 8.40 7.85 3mjqA1 ALA 50 HA -0.00 0.07 0.30 -0.75 4.34 3.96 3mjqA1 ALA 50 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 3mjqA1 GLY 51 H 0.00 0.04 -0.30 -0.55 8.43 7.62 3mjqA1 GLY 51 HA2 -0.00 0.22 0.85 -0.51 4.01 4.56 3mjqA1 GLY 51 HA3 -0.00 -0.03 0.28 -0.51 4.01 3.75 3mjqA1 LYS 52 H -0.00 0.49 -0.15 -0.55 8.42 8.20 3mjqA1 LYS 52 HA -0.01 0.24 0.79 -0.75 4.32 4.59 3mjqA1 LYS 52 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 3mjqA1 LYS 52 HB3 -0.00 -0.12 0.06 -0.04 1.79 1.69 3mjqA1 LYS 52 HG2 -0.00 0.13 -0.18 -0.04 1.46 1.37 3mjqA1 LYS 52 HG3 -0.00 -0.10 -0.43 -0.04 1.46 0.89 3mjqA1 LYS 52 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 3mjqA1 LYS 52 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 3mjqA1 LYS 52 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.88 3mjqA1 LYS 52 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 3mjqA1 ALA 54 HA -0.01 0.01 0.34 -0.75 4.34 3.93 3mjqA1 ALA 54 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 3mjqA1 GLU 55 H -0.00 0.23 -0.47 -0.55 8.60 7.81 3mjqA1 GLU 55 HA 0.00 0.06 0.53 -0.75 4.29 4.12 3mjqA1 GLU 55 HB2 -0.00 0.10 0.08 -0.04 2.09 2.22 3mjqA1 GLU 55 HB3 0.00 -0.01 0.06 -0.04 1.99 2.01 3mjqA1 GLU 55 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 3mjqA1 GLU 55 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 3mjqA1 GLY 56 H 0.00 0.55 0.41 -0.55 8.43 8.85 3mjqA1 GLY 56 HA2 0.01 0.06 0.52 -0.51 4.01 4.10 3mjqA1 GLY 56 HA3 0.02 0.11 0.29 -0.51 4.01 3.92 3mjqA1 GLU 57 H 0.01 0.19 -0.31 -0.55 8.60 7.94 3mjqA1 GLU 57 HA 0.06 0.07 0.41 -0.75 4.29 4.08 3mjqA1 GLU 57 HB2 0.00 0.01 0.04 -0.04 2.09 2.09 3mjqA1 GLU 57 HB3 0.01 0.12 0.06 -0.04 1.99 2.14 3mjqA1 GLU 57 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 3mjqA1 GLU 57 HG3 0.04 0.00 0.05 -0.04 2.34 2.39 3mjqA1 LYS 58 H 0.02 0.27 -0.45 -0.55 8.42 7.71 3mjqA1 LYS 58 HA 0.02 0.10 0.58 -0.75 4.32 4.27 3mjqA1 LYS 58 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 3mjqA1 LYS 58 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.71 3mjqA1 LYS 58 HG2 0.01 0.02 -0.01 -0.04 1.46 1.43 3mjqA1 LYS 58 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 3mjqA1 LYS 58 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3mjqA1 LYS 58 HD3 0.01 -0.03 0.06 -0.04 1.68 1.69 3mjqA1 LYS 58 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3mjqA1 LYS 58 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3mjqA1 ILE 59 H 0.02 0.46 -0.03 -0.55 8.25 8.15 3mjqA1 ILE 59 HA 0.01 0.02 0.38 -0.75 4.18 3.83 3mjqA1 ILE 59 HB 0.01 0.07 0.13 -0.04 1.89 2.06 3mjqA1 ILE 59 HG12 0.01 0.29 0.22 -0.04 1.49 1.97 3mjqA1 ILE 59 HG13 -0.00 0.00 0.04 -0.04 1.21 1.21 3mjqA1 ILE 59 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.75 3mjqA1 ILE 59 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.83 3mjqA1 LEU 60 H 0.05 0.46 -0.23 -0.55 8.37 8.10 3mjqA1 LEU 60 HA 0.06 -0.01 0.26 -0.75 4.35 3.91 3mjqA1 LEU 60 HB2 0.08 0.04 0.05 -0.04 1.64 1.77 3mjqA1 LEU 60 HB3 0.11 0.12 -0.04 -0.04 1.64 1.79 3mjqA1 LEU 60 HG 0.31 0.06 -0.16 -0.04 1.64 1.80 3mjqA1 LEU 60 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 3mjqA1 LEU 60 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.83 3mjqA1 ALA 61 H 0.07 0.20 -0.71 -0.55 8.40 7.42 3mjqA1 ALA 61 HA 0.11 0.02 0.42 -0.75 4.34 4.14 3mjqA1 ALA 61 HB3 0.04 0.09 0.17 -0.04 1.41 1.67 3mjqA1 GLU 62 H 0.05 0.52 0.01 -0.55 8.60 8.63 3mjqA1 GLU 62 HA 0.04 -0.00 0.44 -0.75 4.29 4.01 3mjqA1 GLU 62 HB2 0.01 0.13 0.17 -0.04 2.09 2.36 3mjqA1 GLU 62 HB3 0.00 -0.11 0.03 -0.04 1.99 1.88 3mjqA1 GLU 62 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 3mjqA1 GLU 62 HG3 0.02 0.19 0.07 -0.04 2.34 2.57 3mjqA1 LEU 63 H 0.02 0.69 -0.11 -0.55 8.37 8.42 3mjqA1 LEU 63 HA -0.06 -0.06 0.30 -0.75 4.35 3.77 3mjqA1 LEU 63 HB2 -0.09 0.16 0.02 -0.04 1.64 1.69 3mjqA1 LEU 63 HB3 -0.20 -0.02 -0.11 -0.04 1.64 1.27 3mjqA1 LEU 63 HG -0.03 0.13 -0.22 -0.04 1.64 1.48 3mjqA1 LEU 63 HD13 -0.09 -0.01 -0.17 -0.04 0.93 0.61 3mjqA1 LEU 63 HD23 -0.08 -0.03 -0.14 -0.04 0.89 0.60 3mjqA1 PHE 64 H 0.22 0.42 -0.35 -0.55 8.34 8.08 3mjqA1 PHE 64 HA 0.01 0.05 0.45 -0.75 4.62 4.38 3mjqA1 PHE 64 HB2 0.00 0.18 0.13 -0.04 3.15 3.43 3mjqA1 PHE 64 HB3 0.01 -0.05 -0.03 -0.04 3.06 2.94 3mjqA1 PHE 64 HD2 0.01 0.20 -0.03 -0.04 7.28 7.41 3mjqA1 PHE 64 HE2 0.00 -0.03 -0.27 -0.04 7.38 7.04 3mjqA1 PHE 64 HZ -0.02 0.03 -0.70 -0.04 7.32 6.59 3mjqA1 ALA 65 H 0.12 0.32 -0.12 -0.55 8.40 8.18 3mjqA1 ALA 65 HA 0.07 0.00 0.44 -0.75 4.34 4.11 3mjqA1 ALA 65 HB3 0.04 -0.01 0.16 -0.04 1.41 1.56 3mjqA1 GLY 66 H 0.02 0.33 -0.42 -0.55 8.43 7.81 3mjqA1 GLY 66 HA2 -0.02 0.09 0.21 -0.51 4.01 3.78 3mjqA1 GLY 66 HA3 0.01 0.12 0.75 -0.51 4.01 4.38 3mjqA1 LYS 67 H 0.00 0.25 -0.07 -0.55 8.42 8.05 3mjqA1 LYS 67 HA -0.01 0.01 0.27 -0.75 4.32 3.84 3mjqA1 LYS 67 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 3mjqA1 LYS 67 HB3 -0.01 -0.09 -0.10 -0.04 1.79 1.55 3mjqA1 LYS 67 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.32 3mjqA1 LYS 67 HG3 -0.02 0.01 -0.21 -0.04 1.46 1.21 3mjqA1 LYS 67 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 3mjqA1 LYS 67 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 3mjqA1 LYS 67 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 3mjqA1 LYS 67 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3mjqA1 LYS 68 H -0.05 0.10 -0.21 -0.55 8.42 7.71 3mjqA1 LYS 68 HA -0.06 0.23 1.03 -0.75 4.32 4.76 3mjqA1 LYS 68 HB2 -0.07 -0.02 -0.09 -0.04 1.87 1.64 3mjqA1 LYS 68 HB3 -0.07 -0.00 0.10 -0.04 1.79 1.77 3mjqA1 LYS 68 HG2 -0.04 0.07 -0.11 -0.04 1.46 1.34 3mjqA1 LYS 68 HG3 -0.03 -0.13 -0.37 -0.04 1.46 0.89 3mjqA1 LYS 68 HD2 -0.04 -0.03 -0.08 -0.04 1.69 1.51 3mjqA1 LYS 68 HD3 -0.04 0.07 -0.00 -0.04 1.68 1.67 3mjqA1 LYS 68 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 3mjqA1 LYS 68 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 3mjqA1 GLU 69 H -0.11 0.09 0.22 -0.55 8.60 8.26 3mjqA1 GLU 69 HA -0.25 0.29 0.94 -0.75 4.29 4.51 3mjqA1 GLU 69 HB2 -0.16 -0.04 0.09 -0.04 2.09 1.93 3mjqA1 GLU 69 HB3 -0.31 0.02 0.19 -0.04 1.99 1.85 3mjqA1 GLU 69 HG2 -0.14 0.12 -0.11 -0.04 2.34 2.17 3mjqA1 GLU 69 HG3 -0.10 -0.01 -0.05 -0.04 2.34 2.15 3mjqA1 SER 70 H -0.13 0.13 0.18 -0.55 8.46 8.09 3mjqA1 SER 70 HA -0.18 0.27 0.71 -0.75 4.49 4.54 3mjqA1 SER 70 HB2 -0.12 0.07 0.09 -0.04 3.95 3.95 3mjqA1 SER 70 HB3 -0.17 0.01 -0.16 -0.04 3.93 3.57 3mjqA1 LEU 71 H -0.09 0.56 0.32 -0.55 8.37 8.62 3mjqA1 LEU 71 HA -0.05 0.12 0.69 -0.75 4.35 4.36 3mjqA1 LEU 71 HB2 -0.04 0.05 0.12 -0.04 1.64 1.73 3mjqA1 LEU 71 HB3 -0.06 -0.03 -0.20 -0.04 1.64 1.31 3mjqA1 LEU 71 HG -0.04 0.14 -0.32 -0.04 1.64 1.37 3mjqA1 LEU 71 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 3mjqA1 LEU 71 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 3mjqA1 PRO 72 HA -0.03 0.16 0.82 -0.51 4.44 4.88 3mjqA1 PRO 72 HB2 -0.02 0.06 0.11 -0.04 2.28 2.40 3mjqA1 PRO 72 HB3 -0.02 -0.01 0.17 -0.04 2.02 2.12 3mjqA1 PRO 72 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 3mjqA1 PRO 72 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 3mjqA1 PRO 72 HD2 -0.03 0.09 0.28 -0.04 3.68 3.98 3mjqA1 PRO 72 HD3 -0.03 0.12 0.16 -0.04 3.65 3.85 3mjqA1 LEU 73 H -0.02 0.78 0.42 -0.55 8.37 9.01 3mjqA1 LEU 73 HA -0.01 0.19 0.78 -0.75 4.35 4.55 3mjqA1 LEU 73 HB2 -0.02 -0.09 -0.21 -0.04 1.64 1.28 3mjqA1 LEU 73 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.50 3mjqA1 LEU 73 HG -0.03 0.05 -0.59 -0.04 1.64 1.03 3mjqA1 LEU 73 HD13 -0.03 -0.02 -0.22 -0.04 0.93 0.62 3mjqA1 LEU 73 HD23 -0.02 0.04 -0.07 -0.04 0.89 0.80 3mjqA1 SER 74 H -0.00 0.33 0.09 -0.55 8.46 8.33 3mjqA1 SER 74 HA -0.00 0.23 0.74 -0.75 4.49 4.71 3mjqA1 SER 74 HB2 0.00 0.06 0.17 -0.04 3.95 4.14 3mjqA1 SER 74 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 3mjqA1 LEU 75 H 0.00 0.57 0.18 -0.55 8.37 8.58 3mjqA1 LEU 75 HA 0.02 0.26 0.76 -0.75 4.35 4.64 3mjqA1 LEU 75 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 3mjqA1 LEU 75 HB3 0.03 0.05 -0.05 -0.04 1.64 1.63 3mjqA1 LEU 75 HG 0.00 0.02 -0.16 -0.04 1.64 1.46 3mjqA1 LEU 75 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.73 3mjqA1 LEU 75 HD23 -0.00 -0.00 -0.28 -0.04 0.89 0.57 3mjqA1 GLU 76 H 0.05 0.56 0.28 -0.55 8.60 8.95 3mjqA1 GLU 76 HA 0.03 0.13 0.65 -0.75 4.29 4.34 3mjqA1 GLU 76 HB2 0.04 -0.03 -0.00 -0.04 2.09 2.05 3mjqA1 GLU 76 HB3 0.09 0.02 0.13 -0.04 1.99 2.18 3mjqA1 GLU 76 HG2 0.04 0.08 -0.34 -0.04 2.34 2.08 3mjqA1 GLU 76 HG3 0.02 -0.01 -0.33 -0.04 2.34 1.98 3mjqA1 LYS 77 H -0.01 0.86 0.35 -0.55 8.42 9.07 3mjqA1 LYS 77 HA -0.09 0.22 0.66 -0.75 4.32 4.37 3mjqA1 LYS 77 HB2 -0.08 -0.25 0.09 -0.04 1.87 1.59 3mjqA1 LYS 77 HB3 -0.11 0.09 0.04 -0.04 1.79 1.77 3mjqA1 LYS 77 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 3mjqA1 LYS 77 HG3 -0.02 0.15 0.02 -0.04 1.46 1.57 3mjqA1 LYS 77 HD2 -0.03 0.32 0.10 -0.04 1.69 2.04 3mjqA1 LYS 77 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 3mjqA1 LYS 77 HE2 -0.03 -0.06 -0.06 -0.04 2.99 2.79 3mjqA1 LYS 77 HE3 -0.05 -0.09 -0.02 -0.04 2.99 2.79 3mjqA1 LYS 78 H -0.78 0.63 0.27 -0.55 8.42 7.99 3mjqA1 LYS 78 HA -0.57 0.04 0.31 -0.75 4.32 3.35 3mjqA1 LYS 78 HB2 -1.02 -0.01 -0.08 -0.04 1.87 0.72 3mjqA1 LYS 78 HB3 -0.40 -0.01 0.07 -0.04 1.79 1.41 3mjqA1 LYS 78 HG2 -0.15 0.02 -0.03 -0.04 1.46 1.27 3mjqA1 LYS 78 HG3 -0.14 -0.01 -0.23 -0.04 1.46 1.03 3mjqA1 LYS 78 HD2 -0.01 -0.05 0.00 -0.04 1.69 1.60 3mjqA1 LYS 78 HD3 -0.01 0.01 0.04 -0.04 1.68 1.69 3mjqA1 LYS 78 HE2 0.25 -0.05 0.03 -0.04 2.99 3.18 3mjqA1 LYS 78 HE3 -0.07 0.10 0.06 -0.04 2.99 3.04 3mjqA1 GLU 79 H -0.18 0.03 -0.62 -0.55 8.60 7.29 3mjqA1 GLU 79 HA -0.07 0.03 0.36 -0.75 4.29 3.85 3mjqA1 GLU 79 HB2 -0.08 0.02 0.05 -0.04 2.09 2.04 3mjqA1 GLU 79 HB3 -0.07 -0.03 0.03 -0.04 1.99 1.87 3mjqA1 GLU 79 HG2 -0.03 -0.01 -0.12 -0.04 2.34 2.13 3mjqA1 GLU 79 HG3 -0.04 0.00 0.04 -0.04 2.34 2.31 3mjqA1 GLY 80 H -0.06 1.16 -0.17 -0.55 8.43 8.81 3mjqA1 GLY 80 HA2 0.00 0.03 0.24 -0.51 4.01 3.77 3mjqA1 GLY 80 HA3 -0.01 0.11 0.79 -0.51 4.01 4.39 3mjqA1 THR 81 H -0.03 -0.01 -0.17 -0.55 8.28 7.52 3mjqA1 THR 81 HA -0.01 0.12 0.65 -0.75 4.39 4.40 3mjqA1 THR 81 HB -0.02 -0.03 0.00 -0.04 4.32 4.23 3mjqA1 THR 81 HG23 -0.02 0.03 -0.22 -0.04 1.22 0.97 3mjqA1 SER 82 H -0.00 0.12 0.18 -0.55 8.46 8.20 3mjqA1 SER 82 HA 0.00 0.45 1.09 -0.75 4.49 5.27 3mjqA1 SER 82 HB2 0.00 -0.06 -0.02 -0.04 3.95 3.83 3mjqA1 SER 82 HB3 0.00 -0.04 -0.18 -0.04 3.93 3.67 3mjqA1 ILE 83 H 0.00 0.51 0.28 -0.55 8.25 8.50 3mjqA1 ILE 83 HA -0.00 0.18 0.89 -0.75 4.18 4.49 3mjqA1 ILE 83 HB -0.00 0.01 -0.02 -0.04 1.89 1.84 3mjqA1 ILE 83 HG12 0.00 0.31 0.18 -0.04 1.49 1.95 3mjqA1 ILE 83 HG13 0.00 -0.16 -0.00 -0.04 1.21 1.01 3mjqA1 ILE 83 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 3mjqA1 ILE 83 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 3mjqA1 PRO 84 HA -0.01 0.26 0.75 -0.51 4.44 4.94 3mjqA1 PRO 84 HB2 -0.01 0.03 0.06 -0.04 2.28 2.33 3mjqA1 PRO 84 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 3mjqA1 PRO 84 HG2 -0.00 -0.09 -0.17 -0.04 2.03 1.72 3mjqA1 PRO 84 HG3 -0.00 0.08 0.04 -0.04 2.03 2.10 3mjqA1 PRO 84 HD2 -0.00 0.07 0.19 -0.04 3.68 3.89 3mjqA1 PRO 84 HD3 -0.00 0.16 0.15 -0.04 3.65 3.91 3mjqA1 ALA 85 H -0.01 0.73 0.49 -0.55 8.40 9.06 3mjqA1 ALA 85 HA -0.01 0.14 0.98 -0.75 4.34 4.70 3mjqA1 ALA 85 HB3 -0.01 -0.02 -0.19 -0.04 1.41 1.16 3mjqA1 LYS 86 H -0.01 0.59 0.30 -0.55 8.42 8.74 3mjqA1 LYS 86 HA -0.03 0.14 0.86 -0.75 4.32 4.54 3mjqA1 LYS 86 HB2 -0.02 0.01 -0.04 -0.04 1.87 1.79 3mjqA1 LYS 86 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.82 3mjqA1 LYS 86 HG2 -0.03 0.01 -0.24 -0.04 1.46 1.16 3mjqA1 LYS 86 HG3 -0.03 0.01 -0.09 -0.04 1.46 1.30 3mjqA1 LYS 86 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 3mjqA1 LYS 86 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 3mjqA1 LYS 86 HE2 -0.04 0.01 -0.11 -0.04 2.99 2.81 3mjqA1 LYS 86 HE3 -0.03 0.00 -0.10 -0.04 2.99 2.82 3mjqA1 ALA 87 H -0.05 0.68 0.25 -0.55 8.40 8.74 3mjqA1 ALA 87 HA -0.05 0.23 1.19 -0.75 4.34 4.96 3mjqA1 ALA 87 HB3 -0.06 0.01 -0.10 -0.04 1.41 1.21 3mjqA1 ARG 88 H -0.07 0.71 0.38 -0.55 8.46 8.93 3mjqA1 ARG 88 HA -0.30 0.21 1.07 -0.75 4.34 4.56 3mjqA1 ARG 88 HB2 0.02 -0.02 0.22 -0.04 1.90 2.08 3mjqA1 ARG 88 HB3 -0.61 0.06 0.10 -0.04 1.80 1.31 3mjqA1 ARG 88 HG2 -0.13 0.03 0.01 -0.04 1.67 1.54 3mjqA1 ARG 88 HG3 -0.06 -0.09 -0.22 -0.04 1.67 1.25 3mjqA1 ARG 88 HD2 0.14 -0.01 -0.01 -0.04 3.22 3.31 3mjqA1 ARG 88 HD3 0.11 0.00 -0.01 -0.04 3.22 3.28 3mjqA1 ILE 89 H -0.54 0.69 0.26 -0.55 8.25 8.11 3mjqA1 ILE 89 HA -0.18 0.37 1.24 -0.75 4.18 4.86 3mjqA1 ILE 89 HB -0.15 -0.03 -0.07 -0.04 1.89 1.60 3mjqA1 ILE 89 HG12 -0.26 -0.06 -0.20 -0.04 1.49 0.92 3mjqA1 ILE 89 HG13 -0.26 0.04 -0.23 -0.04 1.21 0.71 3mjqA1 ILE 89 HG23 -0.16 -0.02 -0.40 -0.04 0.93 0.31 3mjqA1 ILE 89 HD13 -0.18 0.02 -0.16 -0.04 0.88 0.51 3mjqA1 TRP 90 H 0.26 0.63 0.41 -0.55 7.97 8.72 3mjqA1 TRP 90 HA 0.04 0.15 0.89 -0.75 4.62 4.95 3mjqA1 TRP 90 HB2 0.35 -0.02 0.09 -0.04 3.23 3.60 3mjqA1 TRP 90 HB3 0.14 0.03 -0.04 -0.04 3.23 3.33 3mjqA1 TRP 90 HD1 0.06 -0.00 0.05 -0.04 7.22 7.28 3mjqA1 TRP 90 HE1 0.05 -0.03 -0.01 -0.04 10.20 10.16 3mjqA1 TRP 90 HE3 -0.07 0.14 -0.14 -0.04 7.59 7.48 3mjqA1 TRP 90 HZ2 0.03 -0.03 -0.04 -0.04 7.44 7.37 3mjqA1 TRP 90 HZ3 -0.14 -0.02 -0.07 -0.04 7.13 6.86 3mjqA1 TRP 90 HH2 -0.00 -0.03 -0.04 -0.04 7.19 7.07 3mjqA1 GLN 91 H 0.16 0.18 0.17 -0.55 8.47 8.43 3mjqA1 GLN 91 HA 0.06 0.16 0.86 -0.75 4.36 4.69 3mjqA1 GLN 91 HB2 0.08 -0.06 0.24 -0.04 2.15 2.37 3mjqA1 GLN 91 HB3 0.08 0.06 0.11 -0.04 2.02 2.22 3mjqA1 GLN 91 HG2 -0.06 0.04 0.02 -0.04 2.40 2.36 3mjqA1 GLN 91 HG3 -0.01 -0.06 0.05 -0.04 2.39 2.33 3mjqA1 GLN 91 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 3mjqA1 GLN 91 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.65 3mjqA1 GLY 92 H 0.14 0.39 0.26 -0.55 8.43 8.67 3mjqA1 GLY 92 HA2 0.09 0.20 0.80 -0.51 4.01 4.59 3mjqA1 GLY 92 HA3 0.11 -0.02 0.24 -0.51 4.01 3.83 3mjqA1 LYS 93 H 0.10 0.33 0.03 -0.55 8.42 8.33 3mjqA1 LYS 93 HA 0.15 0.17 0.48 -0.75 4.32 4.36 3mjqA1 LYS 93 HB2 0.08 0.01 -0.15 -0.04 1.87 1.76 3mjqA1 LYS 93 HB3 0.10 -0.02 -0.48 -0.04 1.79 1.35 3mjqA1 LYS 93 HG2 0.09 -0.01 -0.36 -0.04 1.46 1.14 3mjqA1 LYS 93 HG3 0.11 0.28 -0.25 -0.04 1.46 1.56 3mjqA1 LYS 93 HD2 0.07 0.04 -0.23 -0.04 1.69 1.54 3mjqA1 LYS 93 HD3 0.06 -0.03 -0.22 -0.04 1.68 1.45 3mjqA1 LYS 93 HE2 0.05 -0.02 -0.08 -0.04 2.99 2.90 3mjqA1 LYS 93 HE3 0.05 0.02 -0.11 -0.04 2.99 2.90 3mjqA1 TRP 94 H 0.28 0.24 -0.02 -0.55 7.97 7.93 3mjqA1 TRP 94 HA -0.08 0.11 0.30 -0.75 4.62 4.19 3mjqA1 TRP 94 HB2 -0.05 0.02 0.08 -0.04 3.23 3.24 3mjqA1 TRP 94 HB3 -0.19 -0.23 0.16 -0.04 3.23 2.93 3mjqA1 TRP 94 HD1 -0.08 0.00 -0.09 -0.04 7.22 7.01 3mjqA1 TRP 94 HE1 -0.11 0.03 -0.08 -0.04 10.20 10.00 3mjqA1 TRP 94 HE3 -0.27 -0.09 -0.01 -0.04 7.59 7.18 3mjqA1 TRP 94 HZ2 0.03 0.02 -0.07 -0.04 7.44 7.39 3mjqA1 TRP 94 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.06 3mjqA1 TRP 94 HH2 0.06 0.03 0.00 -0.04 7.19 7.24 3mjqA1 HIS 95 H 0.23 -0.08 0.08 -0.55 8.41 8.09 3mjqA1 HIS 95 HA -0.12 0.27 0.85 -0.75 4.63 4.87 3mjqA1 HIS 95 HB2 0.06 -0.14 0.18 -0.04 3.26 3.32 3mjqA1 HIS 95 HB3 -0.05 0.04 0.03 -0.04 3.20 3.19 3mjqA1 HIS 95 HD2 -0.42 0.15 -0.03 -0.04 6.97 6.63 3mjqA1 HIS 95 HE1 -0.38 0.02 -0.02 -0.04 7.75 7.33 3mjqA1 ASN 96 H 0.20 -0.04 0.14 -0.55 8.53 8.27 3mjqA1 ASN 96 HA 0.08 0.39 1.13 -0.75 4.76 5.61 3mjqA1 ASN 96 HB2 0.10 -0.06 0.07 -0.04 2.88 2.95 3mjqA1 ASN 96 HB3 0.07 0.03 -0.04 -0.04 2.79 2.81 3mjqA1 ASN 96 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 3mjqA1 ASN 96 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.70 3mjqA1 GLU 97 H 0.14 -0.08 0.11 -0.55 8.60 8.22 3mjqA1 GLU 97 HA 0.08 0.34 0.97 -0.75 4.29 4.92 3mjqA1 GLU 97 HB2 0.09 -0.09 0.09 -0.04 2.09 2.13 3mjqA1 GLU 97 HB3 0.05 0.11 0.08 -0.04 1.99 2.19 3mjqA1 GLU 97 HG2 0.08 -0.17 -0.21 -0.04 2.34 1.99 3mjqA1 GLU 97 HG3 0.06 -0.00 0.00 -0.04 2.34 2.36 3mjqA1 PRO 98 HA 0.15 0.21 0.52 -0.51 4.44 4.82 3mjqA1 PRO 98 HB2 0.10 -0.04 0.11 -0.04 2.28 2.41 3mjqA1 PRO 98 HB3 0.17 0.12 0.13 -0.04 2.02 2.40 3mjqA1 PRO 98 HG2 0.04 0.03 0.12 -0.04 2.03 2.18 3mjqA1 PRO 98 HG3 0.08 0.09 0.13 -0.04 2.03 2.28 3mjqA1 PRO 98 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 3mjqA1 PRO 98 HD3 0.06 0.17 0.31 -0.04 3.65 4.14 3mjqA1 CYS 99 H 0.20 0.63 0.34 -0.55 8.50 9.14 3mjqA1 CYS 99 HA 0.52 0.06 0.64 -0.75 4.58 5.05 3mjqA1 CYS 99 HB2 0.10 0.06 -0.18 -0.04 2.97 2.91 3mjqA1 CYS 99 HB3 0.15 -0.01 -0.27 -0.04 2.97 2.80 3mjqA1 LEU 100 H 0.02 0.87 0.36 -0.55 8.37 9.08 3mjqA1 LEU 100 HA -0.05 0.24 1.11 -0.75 4.35 4.89 3mjqA1 LEU 100 HB2 -0.33 0.05 0.08 -0.04 1.64 1.39 3mjqA1 LEU 100 HB3 -0.15 -0.03 -0.13 -0.04 1.64 1.29 3mjqA1 LEU 100 HG -0.28 0.00 -0.17 -0.04 1.64 1.16 3mjqA1 LEU 100 HD13 -0.63 0.04 -0.24 -0.04 0.93 0.06 3mjqA1 LEU 100 HD23 -0.73 -0.02 -0.21 -0.04 0.89 -0.11 3mjqA1 PHE 101 H 0.24 0.90 0.41 -0.55 8.34 9.34 3mjqA1 PHE 101 HA 0.10 0.15 0.98 -0.75 4.62 5.10 3mjqA1 PHE 101 HB2 0.13 -0.06 0.00 -0.04 3.15 3.19 3mjqA1 PHE 101 HB3 0.27 0.02 0.20 -0.04 3.06 3.51 3mjqA1 PHE 101 HD2 0.12 -0.00 -0.04 -0.04 7.28 7.31 3mjqA1 PHE 101 HE2 -0.11 -0.01 -0.13 -0.04 7.38 7.09 3mjqA1 PHE 101 HZ 0.01 -0.03 -0.11 -0.04 7.32 7.15 3mjqA1 ALA 102 H -0.11 0.76 0.35 -0.55 8.40 8.85 3mjqA1 ALA 102 HA -0.12 0.40 1.31 -0.75 4.34 5.17 3mjqA1 ALA 102 HB3 -0.08 -0.03 -0.12 -0.04 1.41 1.13 3mjqA1 ILE 103 H -0.02 0.71 0.34 -0.55 8.25 8.73 3mjqA1 ILE 103 HA -0.07 0.17 0.82 -0.75 4.18 4.34 3mjqA1 ILE 103 HB 0.18 -0.03 0.14 -0.04 1.89 2.15 3mjqA1 ILE 103 HG12 -0.32 0.08 -0.23 -0.04 1.49 0.98 3mjqA1 ILE 103 HG13 -0.26 0.01 -0.22 -0.04 1.21 0.69 3mjqA1 ILE 103 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 3mjqA1 ILE 103 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 3mjqA1 ILE 104 H -0.02 0.27 0.13 -0.55 8.25 8.08 3mjqA1 ILE 104 HA -0.02 0.27 1.22 -0.75 4.18 4.89 3mjqA1 ILE 104 HB -0.02 0.03 0.05 -0.04 1.89 1.91 3mjqA1 ILE 104 HG12 -0.04 -0.01 -0.23 -0.04 1.49 1.17 3mjqA1 ILE 104 HG13 -0.04 -0.13 -0.50 -0.04 1.21 0.50 3mjqA1 ILE 104 HG23 -0.02 -0.01 -0.34 -0.04 0.93 0.53 3mjqA1 ILE 104 HD13 -0.03 0.02 -0.15 -0.04 0.88 0.67 3mjqA1 LYS 105 H -0.01 0.81 0.37 -0.55 8.42 9.04 3mjqA1 LYS 105 HA 0.00 0.09 0.83 -0.75 4.32 4.49 3mjqA1 LYS 105 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 3mjqA1 LYS 105 HB3 0.00 -0.02 0.16 -0.04 1.79 1.89 3mjqA1 LYS 105 HG2 0.00 0.08 -0.43 -0.04 1.46 1.07 3mjqA1 LYS 105 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 3mjqA1 LYS 105 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 3mjqA1 LYS 105 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 3mjqA1 LYS 105 HE2 0.00 0.06 -0.09 -0.04 2.99 2.93 3mjqA1 LYS 105 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 3mjqA1 ASP 106 H -0.00 0.17 0.17 -0.55 8.40 8.19 3mjqA1 ASP 106 HA -0.00 0.14 0.58 -0.75 4.63 4.59 3mjqA1 ASP 106 HB2 -0.00 0.07 0.12 -0.04 2.71 2.85 3mjqA1 ASP 106 HB3 -0.00 -0.02 0.22 -0.04 2.70 2.85 3mjqA1 LEU 107 H -0.00 0.71 0.34 -0.55 8.37 8.88 3mjqA1 LEU 107 HA -0.00 0.12 0.65 -0.75 4.35 4.36 3mjqA1 LEU 107 HB2 -0.01 0.02 -0.09 -0.04 1.64 1.52 3mjqA1 LEU 107 HB3 -0.00 -0.04 0.12 -0.04 1.64 1.67 3mjqA1 LEU 107 HG -0.01 -0.01 -0.17 -0.04 1.64 1.41 3mjqA1 LEU 107 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 3mjqA1 LEU 107 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.63 3mjqA1 SER 108 H -0.00 0.19 -0.65 -0.55 8.46 7.45 3mjqA1 SER 108 HA -0.00 0.15 0.32 -0.75 4.49 4.21 3mjqA1 SER 108 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 3mjqA1 SER 108 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94