============================================================================= 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. TYR 3 0.840 5.205 -13.465 18.414 -99.200 -91.000 PHE 7 1.000 15.080 -17.610 22.237 -99.200 -91.000 HIS 8 0.900 13.117 -22.265 23.744 -99.200 -91.000 PHE 33 1.000 29.342 -20.553 20.822 -99.200 -91.000 PHE 45 1.000 26.457 -12.639 24.674 -99.200 -91.000 TYR 49 0.840 33.533 -12.492 22.488 -99.200 -91.000 PHE 55 1.000 33.372 -10.172 27.675 -99.200 -91.000 HIS 68 0.900 25.990 2.854 11.770 -99.200 -91.000 TYR 71 0.840 28.795 -5.412 16.141 -99.200 -91.000 PHE 84 1.000 32.263 -21.290 16.284 -99.200 -91.000 TRP 85 1.040 37.090 -17.394 10.607 -99.200 -91.000 TRP6 85 1.020 37.439 -15.092 11.015 -99.200 -91.000 HIS 87 0.900 26.797 -12.428 10.145 -99.200 -91.000 TRP 104 1.040 23.429 -9.387 21.523 -99.200 -91.000 TRP6 104 1.020 25.112 -8.321 20.267 -99.200 -91.000 PHE 106 1.000 25.963 -15.411 19.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mqqA1 ILE 4 HA -0.01 -0.14 0.22 -0.75 4.18 3.50 3mqqA1 ILE 4 HB -0.02 0.01 0.05 -0.04 1.89 1.89 3mqqA1 ILE 4 HG12 0.01 -0.03 -0.00 -0.04 1.49 1.43 3mqqA1 ILE 4 HG13 -0.00 0.00 0.03 -0.04 1.21 1.19 3mqqA1 ILE 4 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 3mqqA1 ILE 4 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 3mqqA1 ASP 5 H -0.02 0.01 0.11 -0.55 8.40 7.94 3mqqA1 ASP 5 HA -0.24 0.29 0.76 -0.75 4.63 4.69 3mqqA1 ASP 5 HB2 -0.05 -0.08 0.21 -0.04 2.71 2.76 3mqqA1 ASP 5 HB3 -0.05 0.13 0.09 -0.04 2.70 2.82 3mqqA1 TYR 6 H -0.04 0.18 0.17 -0.55 8.29 8.05 3mqqA1 TYR 6 HA 0.05 0.16 0.25 -0.75 4.56 4.27 3mqqA1 TYR 6 HB2 0.02 -0.02 0.12 -0.04 3.06 3.13 3mqqA1 TYR 6 HB3 0.03 0.05 0.03 -0.04 2.98 3.05 3mqqA1 TYR 6 HD2 0.02 -0.01 0.03 -0.04 7.15 7.15 3mqqA1 TYR 6 HE2 0.02 0.03 0.01 -0.04 6.85 6.86 3mqqA1 LYS 7 H 0.13 0.06 -0.07 -0.55 8.42 7.99 3mqqA1 LYS 7 HA 0.09 0.13 0.50 -0.75 4.32 4.28 3mqqA1 LYS 7 HB2 0.09 0.03 0.10 -0.04 1.87 2.04 3mqqA1 LYS 7 HB3 0.11 -0.05 0.07 -0.04 1.79 1.88 3mqqA1 LYS 7 HG2 0.28 0.02 -0.18 -0.04 1.46 1.53 3mqqA1 LYS 7 HG3 0.16 0.02 0.04 -0.04 1.46 1.63 3mqqA1 LYS 7 HD2 0.07 0.01 0.01 -0.04 1.69 1.74 3mqqA1 LYS 7 HD3 0.08 0.00 -0.01 -0.04 1.68 1.71 3mqqA1 LYS 7 HE2 0.10 0.01 -0.02 -0.04 2.99 3.03 3mqqA1 LYS 7 HE3 0.18 0.00 -0.01 -0.04 2.99 3.13 3mqqA1 THR 8 H 0.10 0.03 -0.20 -0.55 8.28 7.67 3mqqA1 THR 8 HA 0.18 0.07 0.42 -0.75 4.39 4.29 3mqqA1 THR 8 HB 0.05 0.04 0.09 -0.04 4.32 4.46 3mqqA1 THR 8 HG23 0.06 0.03 -0.08 -0.04 1.22 1.18 3mqqA1 ALA 9 H 0.09 0.53 -0.21 -0.55 8.40 8.27 3mqqA1 ALA 9 HA 0.07 0.04 0.35 -0.75 4.34 4.04 3mqqA1 ALA 9 HB3 0.10 0.04 0.00 -0.04 1.41 1.51 3mqqA1 PHE 10 H 0.23 0.46 -0.19 -0.55 8.34 8.28 3mqqA1 PHE 10 HA -0.00 0.02 0.41 -0.75 4.62 4.29 3mqqA1 PHE 10 HB2 -0.03 0.03 0.13 -0.04 3.15 3.24 3mqqA1 PHE 10 HB3 -0.19 0.13 0.19 -0.04 3.06 3.15 3mqqA1 PHE 10 HD2 -0.49 0.03 -0.13 -0.04 7.28 6.65 3mqqA1 PHE 10 HE2 -0.03 0.05 -0.37 -0.04 7.38 6.99 3mqqA1 PHE 10 HZ 0.04 -0.00 -0.48 -0.04 7.32 6.84 3mqqA1 HIS 11 H 0.19 0.45 -0.16 -0.55 8.41 8.34 3mqqA1 HIS 11 HA 0.04 -0.07 0.48 -0.75 4.63 4.32 3mqqA1 HIS 11 HB2 0.12 0.07 0.15 -0.04 3.26 3.56 3mqqA1 HIS 11 HB3 0.08 -0.06 0.11 -0.04 3.20 3.29 3mqqA1 HIS 11 HD2 0.14 -0.00 -0.07 -0.04 6.97 6.99 3mqqA1 HIS 11 HE1 0.22 0.06 0.05 -0.04 7.75 8.04 3mqqA1 LEU 12 H 0.10 0.48 -0.18 -0.55 8.37 8.23 3mqqA1 LEU 12 HA 0.06 0.03 0.60 -0.75 4.35 4.28 3mqqA1 LEU 12 HB2 0.07 -0.03 0.05 -0.04 1.64 1.68 3mqqA1 LEU 12 HB3 0.05 0.06 0.04 -0.04 1.64 1.75 3mqqA1 LEU 12 HG 0.03 0.00 -0.04 -0.04 1.64 1.59 3mqqA1 LEU 12 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 3mqqA1 LEU 12 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 3mqqA1 ALA 13 H -0.02 0.28 -0.23 -0.55 8.40 7.88 3mqqA1 ALA 13 HA 0.01 0.02 0.22 -0.75 4.34 3.84 3mqqA1 ALA 13 HB3 -0.04 0.01 0.13 -0.04 1.41 1.47 3mqqA1 PRO 14 HA 0.01 0.11 0.50 -0.51 4.44 4.56 3mqqA1 PRO 14 HB2 0.02 -0.00 0.11 -0.04 2.28 2.36 3mqqA1 PRO 14 HB3 0.01 0.03 0.14 -0.04 2.02 2.17 3mqqA1 PRO 14 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 3mqqA1 PRO 14 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 3mqqA1 PRO 14 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 3mqqA1 PRO 14 HD3 0.02 0.18 0.16 -0.04 3.65 3.96 3mqqA1 ILE 15 H 0.01 0.10 -0.40 -0.55 8.25 7.41 3mqqA1 ILE 15 HA 0.06 0.18 0.84 -0.75 4.18 4.51 3mqqA1 ILE 15 HB 0.10 0.13 0.09 -0.04 1.89 2.17 3mqqA1 ILE 15 HG12 0.03 -0.07 -0.05 -0.04 1.49 1.35 3mqqA1 ILE 15 HG13 0.04 0.04 -0.29 -0.04 1.21 0.97 3mqqA1 ILE 15 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.82 3mqqA1 ILE 15 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.79 3mqqA1 GLY 16 H 0.15 0.47 0.23 -0.55 8.43 8.74 3mqqA1 GLY 16 HA2 0.08 -0.14 0.47 -0.51 4.01 3.90 3mqqA1 GLY 16 HA3 0.23 0.04 0.28 -0.51 4.01 4.05 3mqqA1 LEU 17 H -0.03 0.02 0.32 -0.55 8.37 8.13 3mqqA1 LEU 17 HA 0.19 0.35 1.11 -0.75 4.35 5.25 3mqqA1 LEU 17 HB2 -0.71 -0.08 0.13 -0.04 1.64 0.94 3mqqA1 LEU 17 HB3 -0.06 -0.00 0.03 -0.04 1.64 1.57 3mqqA1 LEU 17 HG -0.10 0.14 -0.26 -0.04 1.64 1.38 3mqqA1 LEU 17 HD13 -0.22 0.03 0.04 -0.04 0.93 0.74 3mqqA1 LEU 17 HD23 0.06 0.02 -0.03 -0.04 0.89 0.89 3mqqA1 VAL 18 H 0.39 0.64 0.37 -0.55 8.24 9.09 3mqqA1 VAL 18 HA 0.34 0.27 1.06 -0.75 4.13 5.06 3mqqA1 VAL 18 HB 0.73 -0.03 0.02 -0.04 2.12 2.81 3mqqA1 VAL 18 HG13 0.28 -0.02 -0.31 -0.04 0.97 0.87 3mqqA1 VAL 18 HG23 0.29 -0.01 -0.22 -0.04 0.95 0.97 3mqqA1 LEU 19 H 0.28 0.51 0.29 -0.55 8.37 8.91 3mqqA1 LEU 19 HA 0.23 0.24 1.08 -0.75 4.35 5.14 3mqqA1 LEU 19 HB2 0.03 -0.11 0.20 -0.04 1.64 1.72 3mqqA1 LEU 19 HB3 0.04 0.06 0.12 -0.04 1.64 1.83 3mqqA1 LEU 19 HG -0.04 -0.04 -0.05 -0.04 1.64 1.46 3mqqA1 LEU 19 HD13 -0.29 0.00 -0.02 -0.04 0.93 0.57 3mqqA1 LEU 19 HD23 0.12 0.03 -0.03 -0.04 0.89 0.98 3mqqA1 SER 20 H 0.27 0.70 0.34 -0.55 8.46 9.23 3mqqA1 SER 20 HA 0.02 0.21 0.95 -0.75 4.49 4.91 3mqqA1 SER 20 HB2 0.02 -0.02 -0.13 -0.04 3.95 3.79 3mqqA1 SER 20 HB3 0.42 -0.03 -0.23 -0.04 3.93 4.04 3mqqA1 ARG 21 H -0.02 0.61 0.21 -0.55 8.46 8.70 3mqqA1 ARG 21 HA 0.08 0.03 0.06 -0.75 4.34 3.76 3mqqA1 ARG 21 HB2 0.03 0.06 0.02 -0.04 1.90 1.97 3mqqA1 ARG 21 HB3 0.01 0.03 0.05 -0.04 1.80 1.84 3mqqA1 ARG 21 HG2 0.02 0.04 -0.17 -0.04 1.67 1.52 3mqqA1 ARG 21 HG3 0.04 -0.09 0.07 -0.04 1.67 1.64 3mqqA1 ARG 21 HD2 0.01 0.03 -0.05 -0.04 3.22 3.16 3mqqA1 ARG 21 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 3mqqA1 ASP 22 H 0.08 0.15 0.09 -0.55 8.40 8.17 3mqqA1 ASP 22 HA 0.05 0.26 0.39 -0.75 4.63 4.58 3mqqA1 ASP 22 HB2 0.01 0.11 -0.12 -0.04 2.71 2.67 3mqqA1 ASP 22 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 3mqqA1 ARG 23 H 0.08 0.20 -0.19 -0.55 8.46 8.00 3mqqA1 ARG 23 HA 0.19 0.02 0.21 -0.75 4.34 4.00 3mqqA1 ARG 23 HB2 0.23 0.14 0.09 -0.04 1.90 2.31 3mqqA1 ARG 23 HB3 0.43 -0.10 0.16 -0.04 1.80 2.25 3mqqA1 ARG 23 HG2 0.08 0.04 -0.02 -0.04 1.67 1.73 3mqqA1 ARG 23 HG3 0.07 0.00 -0.33 -0.04 1.67 1.37 3mqqA1 ARG 23 HD2 -0.11 0.01 -0.06 -0.04 3.22 3.01 3mqqA1 ARG 23 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 3mqqA1 VAL 24 H -0.11 0.37 -0.46 -0.55 8.24 7.50 3mqqA1 VAL 24 HA -0.30 0.12 0.92 -0.75 4.13 4.11 3mqqA1 VAL 24 HB -0.09 0.10 -0.02 -0.04 2.12 2.07 3mqqA1 VAL 24 HG13 -0.11 0.01 -0.50 -0.04 0.97 0.32 3mqqA1 VAL 24 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.69 3mqqA1 ILE 25 H -0.37 0.82 0.17 -0.55 8.25 8.32 3mqqA1 ILE 25 HA -0.26 0.04 0.50 -0.75 4.18 3.71 3mqqA1 ILE 25 HB -0.19 0.17 0.25 -0.04 1.89 2.08 3mqqA1 ILE 25 HG12 -0.28 -0.05 -0.11 -0.04 1.49 1.01 3mqqA1 ILE 25 HG13 -0.72 -0.02 -0.07 -0.04 1.21 0.35 3mqqA1 ILE 25 HG23 -0.02 -0.03 -0.33 -0.04 0.93 0.51 3mqqA1 ILE 25 HD13 -0.17 0.01 -0.10 -0.04 0.88 0.58 3mqqA1 GLU 26 H -0.02 0.64 0.51 -0.55 8.60 9.18 3mqqA1 GLU 26 HA -0.03 0.08 0.74 -0.75 4.29 4.32 3mqqA1 GLU 26 HB2 0.01 0.09 0.01 -0.04 2.09 2.16 3mqqA1 GLU 26 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.89 3mqqA1 GLU 26 HG2 -0.02 0.01 -0.11 -0.04 2.34 2.17 3mqqA1 GLU 26 HG3 -0.00 -0.03 -0.12 -0.04 2.34 2.15 3mqqA1 ASP 27 H 0.06 0.44 0.35 -0.55 8.40 8.70 3mqqA1 ASP 27 HA 0.08 0.11 0.46 -0.75 4.63 4.52 3mqqA1 ASP 27 HB2 -0.03 0.07 -0.08 -0.04 2.71 2.63 3mqqA1 ASP 27 HB3 -0.06 -0.08 0.05 -0.04 2.70 2.56 3mqqA1 CYS 28 H 0.23 0.30 0.21 -0.55 8.50 8.68 3mqqA1 CYS 28 HA 0.36 0.27 0.58 -0.75 4.58 5.04 3mqqA1 CYS 28 HB2 0.10 0.07 0.26 -0.04 2.97 3.35 3mqqA1 CYS 28 HB3 0.11 0.02 -0.11 -0.04 2.97 2.94 3mqqA1 ASN 29 H -0.06 0.25 0.33 -0.55 8.53 8.51 3mqqA1 ASN 29 HA 0.21 0.20 0.88 -0.75 4.76 5.30 3mqqA1 ASN 29 HB2 -0.08 0.09 0.29 -0.04 2.88 3.14 3mqqA1 ASN 29 HB3 -0.76 0.09 0.01 -0.04 2.79 2.10 3mqqA1 ASN 29 HD21 -0.14 0.49 0.23 -0.04 7.03 7.57 3mqqA1 ASN 29 HD22 -0.29 0.36 0.22 -0.04 7.74 7.99 3mqqA1 ASP 30 H 0.11 0.35 0.26 -0.55 8.40 8.57 3mqqA1 ASP 30 HA 0.06 0.00 0.47 -0.75 4.63 4.41 3mqqA1 ASP 30 HB2 0.05 0.17 0.19 -0.04 2.71 3.08 3mqqA1 ASP 30 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 3mqqA1 GLU 31 H 0.01 0.23 -0.16 -0.55 8.60 8.14 3mqqA1 GLU 31 HA 0.02 0.09 0.48 -0.75 4.29 4.12 3mqqA1 GLU 31 HB2 0.01 0.25 -0.01 -0.04 2.09 2.30 3mqqA1 GLU 31 HB3 0.01 0.04 -0.37 -0.04 1.99 1.63 3mqqA1 GLU 31 HG2 0.03 0.04 -0.73 -0.04 2.34 1.64 3mqqA1 GLU 31 HG3 0.04 -0.12 -0.24 -0.04 2.34 1.97 3mqqA1 LEU 32 H 0.04 0.17 -0.26 -0.55 8.37 7.76 3mqqA1 LEU 32 HA 0.14 0.07 0.42 -0.75 4.35 4.23 3mqqA1 LEU 32 HB2 0.08 -0.13 0.13 -0.04 1.64 1.68 3mqqA1 LEU 32 HB3 0.05 0.10 0.10 -0.04 1.64 1.85 3mqqA1 LEU 32 HG 0.07 0.03 -0.24 -0.04 1.64 1.45 3mqqA1 LEU 32 HD13 -0.17 0.01 -0.12 -0.04 0.93 0.61 3mqqA1 LEU 32 HD23 -0.10 0.02 -0.14 -0.04 0.89 0.62 3mqqA1 ALA 33 H 0.06 0.25 -0.21 -0.55 8.40 7.96 3mqqA1 ALA 33 HA 0.07 0.02 0.22 -0.75 4.34 3.90 3mqqA1 ALA 33 HB3 0.04 0.10 -0.10 -0.04 1.41 1.40 3mqqA1 ALA 34 H 0.03 0.55 -0.17 -0.55 8.40 8.26 3mqqA1 ALA 34 HA -0.01 0.02 0.44 -0.75 4.34 4.04 3mqqA1 ALA 34 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3mqqA1 ILE 35 H -0.01 0.56 -0.11 -0.55 8.25 8.14 3mqqA1 ILE 35 HA -0.25 -0.00 0.41 -0.75 4.18 3.58 3mqqA1 ILE 35 HB -0.05 0.11 0.13 -0.04 1.89 2.04 3mqqA1 ILE 35 HG12 -0.08 -0.10 0.06 -0.04 1.49 1.34 3mqqA1 ILE 35 HG13 -0.02 0.18 0.10 -0.04 1.21 1.43 3mqqA1 ILE 35 HG23 -0.60 -0.02 -0.19 -0.04 0.93 0.08 3mqqA1 ILE 35 HD13 0.13 -0.05 -0.08 -0.04 0.88 0.84 3mqqA1 PHE 36 H 0.11 0.46 -0.23 -0.55 8.34 8.12 3mqqA1 PHE 36 HA -0.08 0.16 0.64 -0.75 4.62 4.59 3mqqA1 PHE 36 HB2 -0.05 0.02 0.01 -0.04 3.15 3.09 3mqqA1 PHE 36 HB3 -0.02 -0.05 0.11 -0.04 3.06 3.05 3mqqA1 PHE 36 HD2 0.00 0.17 -0.04 -0.04 7.28 7.37 3mqqA1 PHE 36 HE2 -0.08 0.12 -0.13 -0.04 7.38 7.26 3mqqA1 PHE 36 HZ 0.02 -0.03 -0.17 -0.04 7.32 7.10 3mqqA1 ARG 37 H -0.04 0.29 -0.59 -0.55 8.46 7.57 3mqqA1 ARG 37 HA -0.02 0.03 0.32 -0.75 4.34 3.92 3mqqA1 ARG 37 HB2 -0.01 0.10 0.13 -0.04 1.90 2.08 3mqqA1 ARG 37 HB3 -0.03 -0.08 0.17 -0.04 1.80 1.82 3mqqA1 ARG 37 HG2 -0.14 0.09 -0.24 -0.04 1.67 1.34 3mqqA1 ARG 37 HG3 -0.08 -0.06 -0.03 -0.04 1.67 1.46 3mqqA1 ARG 37 HD2 -0.06 -0.10 0.05 -0.04 3.22 3.06 3mqqA1 ARG 37 HD3 -0.10 0.33 0.10 -0.04 3.22 3.51 3mqqA1 CYS 38 H 0.04 0.59 -0.01 -0.55 8.50 8.57 3mqqA1 CYS 38 HA 0.01 0.13 0.65 -0.75 4.58 4.62 3mqqA1 CYS 38 HB2 0.01 -0.21 0.16 -0.04 2.97 2.89 3mqqA1 CYS 38 HB3 0.03 0.16 -0.17 -0.04 2.97 2.95 3mqqA1 ALA 39 H 0.01 0.14 0.13 -0.55 8.40 8.14 3mqqA1 ALA 39 HA 0.01 0.22 0.82 -0.75 4.34 4.64 3mqqA1 ALA 39 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3mqqA1 ARG 40 H 0.02 0.21 0.13 -0.55 8.46 8.28 3mqqA1 ARG 40 HA 0.03 0.12 0.40 -0.75 4.34 4.13 3mqqA1 ARG 40 HB2 0.04 -0.01 0.11 -0.04 1.90 1.99 3mqqA1 ARG 40 HB3 0.06 0.04 -0.04 -0.04 1.80 1.82 3mqqA1 ARG 40 HG2 0.08 0.07 -0.24 -0.04 1.67 1.54 3mqqA1 ARG 40 HG3 0.06 -0.02 -0.04 -0.04 1.67 1.63 3mqqA1 ARG 40 HD2 0.16 -0.09 -0.11 -0.04 3.22 3.13 3mqqA1 ARG 40 HD3 0.06 -0.00 0.01 -0.04 3.22 3.25 3mqqA1 ALA 41 H 0.01 0.08 -0.16 -0.55 8.40 7.78 3mqqA1 ALA 41 HA 0.00 0.10 0.44 -0.75 4.34 4.13 3mqqA1 ALA 41 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 3mqqA1 ASP 42 H -0.00 0.17 -0.49 -0.55 8.40 7.53 3mqqA1 ASP 42 HA -0.02 0.12 0.52 -0.75 4.63 4.49 3mqqA1 ASP 42 HB2 -0.01 0.16 0.06 -0.04 2.71 2.88 3mqqA1 ASP 42 HB3 -0.02 0.05 0.04 -0.04 2.70 2.73 3mqqA1 LEU 43 H -0.02 0.29 -0.40 -0.55 8.37 7.69 3mqqA1 LEU 43 HA -0.09 0.21 0.66 -0.75 4.35 4.38 3mqqA1 LEU 43 HB2 -0.03 0.00 0.01 -0.04 1.64 1.58 3mqqA1 LEU 43 HB3 -0.09 -0.05 -0.09 -0.04 1.64 1.37 3mqqA1 LEU 43 HG -0.04 -0.01 -0.28 -0.04 1.64 1.27 3mqqA1 LEU 43 HD13 -0.03 -0.02 -0.27 -0.04 0.93 0.58 3mqqA1 LEU 43 HD23 -0.19 0.04 -0.17 -0.04 0.89 0.52 3mqqA1 ILE 44 H -0.02 0.30 0.01 -0.55 8.25 7.98 3mqqA1 ILE 44 HA -0.02 0.00 0.26 -0.75 4.18 3.66 3mqqA1 ILE 44 HB -0.01 0.01 0.12 -0.04 1.89 1.97 3mqqA1 ILE 44 HG12 0.02 0.11 -0.09 -0.04 1.49 1.50 3mqqA1 ILE 44 HG13 0.03 0.00 -0.03 -0.04 1.21 1.17 3mqqA1 ILE 44 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.71 3mqqA1 ILE 44 HD13 0.05 -0.00 -0.18 -0.04 0.88 0.70 3mqqA1 GLY 45 H -0.06 0.83 0.35 -0.55 8.43 8.99 3mqqA1 GLY 45 HA2 -0.06 -0.00 0.31 -0.51 4.01 3.74 3mqqA1 GLY 45 HA3 -0.05 0.07 0.52 -0.51 4.01 4.04 3mqqA1 ARG 46 H -0.11 0.41 -0.23 -0.55 8.46 7.98 3mqqA1 ARG 46 HA -0.10 0.07 0.70 -0.75 4.34 4.26 3mqqA1 ARG 46 HB2 -0.09 0.06 -0.16 -0.04 1.90 1.66 3mqqA1 ARG 46 HB3 -0.15 -0.02 0.05 -0.04 1.80 1.64 3mqqA1 ARG 46 HG2 -0.13 -0.01 -0.05 -0.04 1.67 1.44 3mqqA1 ARG 46 HG3 -0.11 -0.11 0.08 -0.04 1.67 1.48 3mqqA1 ARG 46 HD2 -0.07 0.10 -0.02 -0.04 3.22 3.18 3mqqA1 ARG 46 HD3 -0.08 0.03 0.06 -0.04 3.22 3.19 3mqqA1 SER 47 H -0.13 0.14 0.16 -0.55 8.46 8.09 3mqqA1 SER 47 HA -0.18 0.20 0.80 -0.75 4.49 4.56 3mqqA1 SER 47 HB2 -0.14 0.09 0.16 -0.04 3.95 4.02 3mqqA1 SER 47 HB3 -0.21 -0.04 0.15 -0.04 3.93 3.79 3mqqA1 PHE 48 H -0.16 0.73 0.31 -0.55 8.34 8.67 3mqqA1 PHE 48 HA -0.13 0.08 0.40 -0.75 4.62 4.22 3mqqA1 PHE 48 HB2 0.22 0.05 0.10 -0.04 3.15 3.48 3mqqA1 PHE 48 HB3 0.29 0.00 -0.07 -0.04 3.06 3.24 3mqqA1 PHE 48 HD2 -0.14 0.01 -0.06 -0.04 7.28 7.05 3mqqA1 PHE 48 HE2 -0.27 -0.01 -0.18 -0.04 7.38 6.89 3mqqA1 PHE 48 HZ -0.00 -0.03 -0.21 -0.04 7.32 7.03 3mqqA1 GLU 49 H -0.46 0.07 -0.46 -0.55 8.60 7.21 3mqqA1 GLU 49 HA -0.54 0.01 0.26 -0.75 4.29 3.27 3mqqA1 GLU 49 HB2 -1.77 0.00 0.06 -0.04 2.09 0.34 3mqqA1 GLU 49 HB3 -0.50 0.04 -0.02 -0.04 1.99 1.47 3mqqA1 GLU 49 HG2 -0.42 -0.07 0.05 -0.04 2.34 1.86 3mqqA1 GLU 49 HG3 -0.40 -0.01 -0.01 -0.04 2.34 1.88 3mqqA1 VAL 50 H -0.14 0.42 -0.44 -0.55 8.24 7.53 3mqqA1 VAL 50 HA -0.07 0.03 0.23 -0.75 4.13 3.56 3mqqA1 VAL 50 HB -0.07 0.00 0.07 -0.04 2.12 2.08 3mqqA1 VAL 50 HG13 -0.11 -0.02 0.01 -0.04 0.97 0.82 3mqqA1 VAL 50 HG23 -0.13 0.06 -0.13 -0.04 0.95 0.71 3mqqA1 LEU 51 H -0.05 0.38 -0.37 -0.55 8.37 7.78 3mqqA1 LEU 51 HA -0.13 0.24 0.53 -0.75 4.35 4.23 3mqqA1 LEU 51 HB2 -0.29 0.03 -0.04 -0.04 1.64 1.29 3mqqA1 LEU 51 HB3 -0.58 -0.01 -0.01 -0.04 1.64 1.00 3mqqA1 LEU 51 HG -0.26 -0.04 -0.06 -0.04 1.64 1.24 3mqqA1 LEU 51 HD13 -0.56 -0.04 -0.11 -0.04 0.93 0.19 3mqqA1 LEU 51 HD23 -0.93 0.00 -0.16 -0.04 0.89 -0.24 3mqqA1 TYR 52 H 0.17 0.23 -0.29 -0.55 8.29 7.85 3mqqA1 TYR 52 HA 0.02 0.19 0.68 -0.75 4.56 4.70 3mqqA1 TYR 52 HB2 0.04 0.13 0.11 -0.04 3.06 3.30 3mqqA1 TYR 52 HB3 0.04 -0.21 0.10 -0.04 2.98 2.87 3mqqA1 TYR 52 HD2 0.06 0.07 -0.13 -0.04 7.15 7.11 3mqqA1 TYR 52 HE2 0.08 -0.05 -0.16 -0.04 6.85 6.68 3mqqA1 PRO 53 HA 0.03 0.20 0.46 -0.51 4.44 4.61 3mqqA1 PRO 53 HB2 0.01 -0.13 0.00 -0.04 2.28 2.13 3mqqA1 PRO 53 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 3mqqA1 PRO 53 HG2 -0.07 -0.05 0.06 -0.04 2.03 1.93 3mqqA1 PRO 53 HG3 -0.08 0.07 -0.23 -0.04 2.03 1.74 3mqqA1 PRO 53 HD2 0.18 -0.08 0.24 -0.04 3.68 3.97 3mqqA1 PRO 53 HD3 -0.00 0.36 0.51 -0.04 3.65 4.48 3mqqA1 SER 54 H 0.11 0.16 -0.11 -0.55 8.46 8.08 3mqqA1 SER 54 HA 0.03 0.25 0.44 -0.75 4.49 4.45 3mqqA1 SER 54 HB2 0.02 -0.06 0.17 -0.04 3.95 4.04 3mqqA1 SER 54 HB3 0.02 0.25 -0.16 -0.04 3.93 3.99 3mqqA1 SER 55 H 0.02 0.22 0.14 -0.55 8.46 8.29 3mqqA1 SER 55 HA 0.06 0.00 0.57 -0.75 4.49 4.37 3mqqA1 SER 55 HB2 0.05 0.00 0.06 -0.04 3.95 4.02 3mqqA1 SER 55 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 3mqqA1 ASP 56 H 0.02 0.14 -0.07 -0.55 8.40 7.94 3mqqA1 ASP 56 HA -0.01 0.12 0.46 -0.75 4.63 4.45 3mqqA1 ASP 56 HB2 0.00 -0.02 0.06 -0.04 2.71 2.72 3mqqA1 ASP 56 HB3 -0.01 0.08 -0.05 -0.04 2.70 2.68 3mqqA1 GLU 57 H 0.01 0.07 -0.31 -0.55 8.60 7.82 3mqqA1 GLU 57 HA -0.04 0.08 0.52 -0.75 4.29 4.10 3mqqA1 GLU 57 HB2 0.09 -0.02 0.13 -0.04 2.09 2.25 3mqqA1 GLU 57 HB3 0.12 0.10 0.03 -0.04 1.99 2.20 3mqqA1 GLU 57 HG2 0.02 -0.09 -0.01 -0.04 2.34 2.21 3mqqA1 GLU 57 HG3 0.03 0.09 0.03 -0.04 2.34 2.45 3mqqA1 PHE 58 H -0.03 0.38 -0.14 -0.55 8.34 8.00 3mqqA1 PHE 58 HA -1.50 0.07 0.39 -0.75 4.62 2.82 3mqqA1 PHE 58 HB2 -0.34 0.10 0.14 -0.04 3.15 3.02 3mqqA1 PHE 58 HB3 -0.21 0.05 0.23 -0.04 3.06 3.09 3mqqA1 PHE 58 HD2 -0.21 0.04 -0.09 -0.04 7.28 6.99 3mqqA1 PHE 58 HE2 0.02 0.01 -0.04 -0.04 7.38 7.34 3mqqA1 PHE 58 HZ -0.02 0.07 -0.01 -0.04 7.32 7.33 3mqqA1 GLU 59 H -0.10 0.43 -0.26 -0.55 8.60 8.13 3mqqA1 GLU 59 HA -0.42 0.05 0.43 -0.75 4.29 3.59 3mqqA1 ARG 60 H -0.14 0.51 -0.07 -0.55 8.46 8.21 3mqqA1 ARG 60 HA -0.08 0.03 0.35 -0.75 4.34 3.89 3mqqA1 ARG 60 HB2 -0.05 0.03 0.12 -0.04 1.90 1.96 3mqqA1 ARG 60 HB3 -0.06 0.02 0.19 -0.04 1.80 1.90 3mqqA1 ARG 60 HG2 -0.02 0.01 -0.17 -0.04 1.67 1.45 3mqqA1 ARG 60 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 3mqqA1 ARG 60 HD2 0.01 0.00 -0.02 -0.04 3.22 3.16 3mqqA1 ARG 60 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3mqqA1 ILE 61 H -0.20 0.64 -0.09 -0.55 8.25 8.06 3mqqA1 ILE 61 HA -0.03 0.05 0.45 -0.75 4.18 3.89 3mqqA1 ILE 61 HB -0.14 0.13 0.07 -0.04 1.89 1.91 3mqqA1 ILE 61 HG12 0.08 -0.01 -0.00 -0.04 1.49 1.52 3mqqA1 ILE 61 HG13 0.01 -0.06 0.02 -0.04 1.21 1.13 3mqqA1 ILE 61 HG23 0.10 -0.00 -0.10 -0.04 0.93 0.88 3mqqA1 ILE 61 HD13 0.20 -0.01 -0.02 -0.04 0.88 1.01 3mqqA1 GLY 62 H -0.36 0.41 -0.29 -0.55 8.43 7.65 3mqqA1 GLY 62 HA2 -0.25 0.01 0.43 -0.51 4.01 3.69 3mqqA1 GLY 62 HA3 -0.35 0.09 0.29 -0.51 4.01 3.53 3mqqA1 GLU 63 H -0.16 0.45 -0.22 -0.55 8.60 8.12 3mqqA1 GLU 63 HA -0.08 0.02 0.53 -0.75 4.29 4.01 3mqqA1 GLU 63 HB2 -0.07 0.14 0.15 -0.04 2.09 2.26 3mqqA1 GLU 63 HB3 -0.05 -0.04 0.07 -0.04 1.99 1.93 3mqqA1 GLU 63 HG2 -0.07 -0.04 0.03 -0.04 2.34 2.22 3mqqA1 GLU 63 HG3 -0.11 0.11 0.06 -0.04 2.34 2.35 3mqqA1 ARG 64 H -0.07 0.22 -0.40 -0.55 8.46 7.66 3mqqA1 ARG 64 HA 0.03 0.07 0.65 -0.75 4.34 4.33 3mqqA1 ARG 64 HB2 0.03 -0.01 0.09 -0.04 1.90 1.97 3mqqA1 ARG 64 HB3 0.03 0.10 0.18 -0.04 1.80 2.07 3mqqA1 ARG 64 HG2 0.17 -0.04 -0.02 -0.04 1.67 1.75 3mqqA1 ARG 64 HG3 0.21 0.01 -0.11 -0.04 1.67 1.73 3mqqA1 ARG 64 HD2 0.08 0.01 0.07 -0.04 3.22 3.33 3mqqA1 ARG 64 HD3 0.07 -0.02 0.02 -0.04 3.22 3.24 3mqqA1 ILE 65 H -0.14 0.47 -0.06 -0.55 8.25 7.98 3mqqA1 ILE 65 HA -0.43 -0.00 0.34 -0.75 4.18 3.33 3mqqA1 ILE 65 HB -0.20 0.05 0.10 -0.04 1.89 1.79 3mqqA1 ILE 65 HG12 -1.32 -0.06 -0.09 -0.04 1.49 -0.03 3mqqA1 ILE 65 HG13 -0.36 0.18 0.01 -0.04 1.21 1.01 3mqqA1 ILE 65 HG23 -0.09 -0.02 -0.24 -0.04 0.93 0.54 3mqqA1 ILE 65 HD13 -0.28 -0.04 -0.18 -0.04 0.88 0.34 3mqqA1 SER 66 H -0.07 0.37 -0.21 -0.55 8.46 8.01 3mqqA1 SER 66 HA -0.00 -0.03 0.18 -0.75 4.49 3.89 3mqqA1 SER 66 HB2 -0.03 0.08 0.12 -0.04 3.95 4.07 3mqqA1 SER 66 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 3mqqA1 PRO 67 HA -0.01 0.05 0.45 -0.51 4.44 4.42 3mqqA1 PRO 67 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.23 3mqqA1 PRO 67 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.03 3mqqA1 PRO 67 HG2 0.03 0.09 0.04 -0.04 2.03 2.15 3mqqA1 PRO 67 HG3 0.01 0.01 0.09 -0.04 2.03 2.09 3mqqA1 PRO 67 HD2 -0.01 0.09 -0.27 -0.04 3.68 3.45 3mqqA1 PRO 67 HD3 -0.01 0.02 0.10 -0.04 3.65 3.72 3mqqA1 VAL 68 H 0.08 0.29 -0.41 -0.55 8.24 7.64 3mqqA1 VAL 68 HA 0.08 -0.02 0.33 -0.75 4.13 3.76 3mqqA1 VAL 68 HB 0.35 0.16 0.18 -0.04 2.12 2.76 3mqqA1 VAL 68 HG13 0.31 -0.01 0.18 -0.04 0.97 1.41 3mqqA1 VAL 68 HG23 0.19 -0.01 0.06 -0.04 0.95 1.15 3mqqA1 ILE 70 HA 0.00 -0.01 0.31 -0.75 4.18 3.72 3mqqA1 ILE 70 HB -0.02 0.02 0.11 -0.04 1.89 1.97 3mqqA1 ILE 70 HG12 0.01 0.03 0.25 -0.04 1.49 1.73 3mqqA1 ILE 70 HG13 0.01 0.15 0.22 -0.04 1.21 1.55 3mqqA1 ILE 70 HG23 -0.02 -0.05 -0.12 -0.04 0.93 0.70 3mqqA1 ILE 70 HD13 -0.00 -0.06 -0.03 -0.04 0.88 0.75 3mqqA1 ALA 71 H -0.08 0.64 -0.55 -0.55 8.40 7.86 3mqqA1 ALA 71 HA -0.14 -0.04 0.44 -0.75 4.34 3.85 3mqqA1 ALA 71 HB3 -0.37 -0.02 0.13 -0.04 1.41 1.11 3mqqA1 HIS 72 H -0.04 0.49 0.30 -0.55 8.41 8.62 3mqqA1 HIS 72 HA 0.00 0.19 1.00 -0.75 4.63 5.06 3mqqA1 HIS 72 HB2 0.02 0.21 0.19 -0.04 3.26 3.64 3mqqA1 HIS 72 HB3 -0.00 -0.09 0.11 -0.04 3.20 3.17 3mqqA1 HIS 72 HD2 0.03 0.04 0.10 -0.04 6.97 7.09 3mqqA1 HIS 72 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.65 3mqqA1 GLY 73 H 0.05 0.21 -0.03 -0.55 8.43 8.10 3mqqA1 GLY 73 HA2 0.02 -0.03 0.31 -0.51 4.01 3.79 3mqqA1 GLY 73 HA3 0.02 0.08 0.61 -0.51 4.01 4.21 3mqqA1 SER 74 H 0.08 0.25 -0.24 -0.55 8.46 8.01 3mqqA1 SER 74 HA -0.06 0.12 0.56 -0.75 4.49 4.35 3mqqA1 SER 74 HB2 -0.08 -0.02 0.19 -0.04 3.95 3.99 3mqqA1 SER 74 HB3 -0.05 0.07 -0.00 -0.04 3.93 3.91 3mqqA1 TYR 75 H -0.07 0.46 0.35 -0.55 8.29 8.48 3mqqA1 TYR 75 HA -0.00 0.14 0.84 -0.75 4.56 4.79 3mqqA1 TYR 75 HB2 0.01 0.10 -0.21 -0.04 3.06 2.92 3mqqA1 TYR 75 HB3 -0.15 -0.08 0.01 -0.04 2.98 2.71 3mqqA1 TYR 75 HD2 0.14 -0.02 -0.15 -0.04 7.15 7.09 3mqqA1 TYR 75 HE2 0.10 0.01 -0.18 -0.04 6.85 6.74 3mqqA1 ALA 76 H -0.66 0.29 0.23 -0.55 8.40 7.71 3mqqA1 ALA 76 HA -0.25 0.30 0.64 -0.75 4.34 4.28 3mqqA1 ALA 76 HB3 -0.10 -0.01 0.10 -0.04 1.41 1.36 3mqqA1 ASP 77 H -0.16 0.60 0.39 -0.55 8.40 8.68 3mqqA1 ASP 77 HA -0.02 0.07 0.40 -0.75 4.63 4.33 3mqqA1 ASP 77 HB2 0.09 0.01 0.20 -0.04 2.71 2.96 3mqqA1 ASP 77 HB3 -0.13 0.11 -0.09 -0.04 2.70 2.55 3mqqA1 ASP 78 H 0.14 0.24 0.24 -0.55 8.40 8.48 3mqqA1 ASP 78 HA 0.24 0.28 0.97 -0.75 4.63 5.37 3mqqA1 ASP 78 HB2 0.13 -0.02 0.12 -0.04 2.71 2.90 3mqqA1 ASP 78 HB3 0.24 -0.01 0.03 -0.04 2.70 2.92 3mqqA1 ARG 79 H 0.23 0.67 0.37 -0.55 8.46 9.18 3mqqA1 ARG 79 HA 0.25 0.07 0.47 -0.75 4.34 4.38 3mqqA1 ARG 79 HB2 0.06 -0.04 0.16 -0.04 1.90 2.04 3mqqA1 ARG 79 HB3 0.14 0.02 -0.20 -0.04 1.80 1.71 3mqqA1 ARG 79 HG2 -0.10 0.12 -0.41 -0.04 1.67 1.25 3mqqA1 ARG 79 HG3 0.08 -0.02 -0.11 -0.04 1.67 1.58 3mqqA1 ARG 79 HD2 0.05 0.07 0.00 -0.04 3.22 3.30 3mqqA1 ARG 79 HD3 -0.04 0.03 -0.16 -0.04 3.22 3.00 3mqqA1 ILE 80 H -0.44 0.12 0.10 -0.55 8.25 7.48 3mqqA1 ILE 80 HA -0.75 0.29 0.62 -0.75 4.18 3.59 3mqqA1 ILE 80 HB -0.43 -0.03 0.13 -0.04 1.89 1.51 3mqqA1 ILE 80 HG12 -1.86 0.02 -0.13 -0.04 1.49 -0.53 3mqqA1 ILE 80 HG13 -2.12 -0.09 -0.05 -0.04 1.21 -1.09 3mqqA1 ILE 80 HG23 -0.39 0.02 -0.00 -0.04 0.93 0.52 3mqqA1 ILE 80 HD13 -0.47 0.00 -0.02 -0.04 0.88 0.36 3mqqA1 LYS 82 HA 0.17 -0.05 0.21 -0.75 4.32 3.90 3mqqA1 LYS 82 HB2 0.04 -0.18 -0.22 -0.04 1.87 1.47 3mqqA1 LYS 82 HB3 0.09 0.14 -0.27 -0.04 1.79 1.72 3mqqA1 LYS 82 HG2 0.10 0.21 -0.39 -0.04 1.46 1.34 3mqqA1 LYS 82 HG3 0.06 0.03 -0.30 -0.04 1.46 1.22 3mqqA1 LYS 82 HD2 0.04 -0.10 -0.04 -0.04 1.69 1.55 3mqqA1 LYS 82 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 3mqqA1 LYS 82 HE2 0.03 -0.08 -0.05 -0.04 2.99 2.84 3mqqA1 LYS 82 HE3 0.05 0.21 -0.10 -0.04 2.99 3.11 3mqqA1 ARG 83 H 0.24 0.59 0.12 -0.55 8.46 8.85 3mqqA1 ARG 83 HA 0.30 0.05 0.54 -0.75 4.34 4.47 3mqqA1 ARG 83 HB2 0.01 -0.17 -0.02 -0.04 1.90 1.69 3mqqA1 ARG 83 HB3 -0.05 0.06 -0.01 -0.04 1.80 1.76 3mqqA1 ARG 83 HG2 -0.53 0.04 0.02 -0.04 1.67 1.15 3mqqA1 ARG 83 HG3 -0.01 0.14 0.03 -0.04 1.67 1.79 3mqqA1 ARG 83 HD2 -0.15 -0.07 -0.02 -0.04 3.22 2.94 3mqqA1 ARG 83 HD3 -0.36 0.17 0.04 -0.04 3.22 3.03 3mqqA1 ALA 84 H 0.14 0.64 0.25 -0.55 8.40 8.88 3mqqA1 ALA 84 HA 0.05 0.00 0.53 -0.75 4.34 4.17 3mqqA1 ALA 84 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 3mqqA1 GLY 85 H 0.03 0.12 0.16 -0.55 8.43 8.19 3mqqA1 GLY 85 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 3mqqA1 GLY 85 HA3 0.01 0.16 0.74 -0.51 4.01 4.41 3mqqA1 GLY 86 H 0.05 0.73 -0.35 -0.55 8.43 8.31 3mqqA1 GLY 86 HA2 0.04 0.07 0.19 -0.51 4.01 3.81 3mqqA1 GLY 86 HA3 0.03 0.09 0.55 -0.51 4.01 4.16 3mqqA1 GLU 87 H 0.04 0.14 -0.21 -0.55 8.60 8.01 3mqqA1 GLU 87 HA 0.04 0.00 0.38 -0.75 4.29 3.96 3mqqA1 GLU 87 HB2 0.01 0.00 0.04 -0.04 2.09 2.10 3mqqA1 GLU 87 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 3mqqA1 GLU 87 HG2 0.06 0.15 -0.25 -0.04 2.34 2.26 3mqqA1 GLU 87 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 3mqqA1 LEU 88 H 0.04 0.08 0.25 -0.55 8.37 8.20 3mqqA1 LEU 88 HA 0.05 0.18 0.74 -0.75 4.35 4.57 3mqqA1 LEU 88 HB2 -0.03 -0.06 0.13 -0.04 1.64 1.64 3mqqA1 LEU 88 HB3 -0.12 -0.05 0.05 -0.04 1.64 1.48 3mqqA1 LEU 88 HG 0.00 0.09 0.12 -0.04 1.64 1.81 3mqqA1 LEU 88 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.84 3mqqA1 LEU 88 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 3mqqA1 PHE 89 H -0.20 0.35 0.28 -0.55 8.34 8.22 3mqqA1 PHE 89 HA -0.03 0.08 0.65 -0.75 4.62 4.57 3mqqA1 PHE 89 HB2 0.01 -0.09 0.11 -0.04 3.15 3.14 3mqqA1 PHE 89 HB3 -0.04 0.10 -0.25 -0.04 3.06 2.82 3mqqA1 PHE 89 HD2 -0.05 0.03 -0.10 -0.04 7.28 7.11 3mqqA1 PHE 89 HE2 -0.21 0.01 -0.21 -0.04 7.38 6.93 3mqqA1 PHE 89 HZ -0.97 -0.02 -0.21 -0.04 7.32 6.08 3mqqA1 TRP 90 H 0.34 0.12 0.15 -0.55 7.97 8.02 3mqqA1 TRP 90 HA -0.13 0.22 0.75 -0.75 4.62 4.71 3mqqA1 TRP 90 HB2 0.04 -0.03 0.08 -0.04 3.23 3.28 3mqqA1 TRP 90 HB3 0.01 0.02 -0.08 -0.04 3.23 3.14 3mqqA1 TRP 90 HD1 0.03 0.01 -0.02 -0.04 7.22 7.20 3mqqA1 TRP 90 HE1 0.01 0.02 -0.05 -0.04 10.20 10.13 3mqqA1 TRP 90 HE3 -0.00 0.01 -0.21 -0.04 7.59 7.34 3mqqA1 TRP 90 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.37 3mqqA1 TRP 90 HZ3 0.01 0.11 -0.23 -0.04 7.13 6.98 3mqqA1 TRP 90 HH2 0.01 0.02 -0.04 -0.04 7.19 7.14 3mqqA1 CYS 91 H 0.14 0.57 0.37 -0.55 8.50 9.03 3mqqA1 CYS 91 HA 0.23 0.12 0.98 -0.75 4.58 5.15 3mqqA1 CYS 91 HB2 -0.46 0.04 -0.18 -0.04 2.97 2.33 3mqqA1 CYS 91 HB3 -0.05 0.02 0.05 -0.04 2.97 2.96 3mqqA1 HIS 92 H 0.25 0.60 0.37 -0.55 8.41 9.10 3mqqA1 HIS 92 HA 0.08 0.21 1.11 -0.75 4.63 5.27 3mqqA1 HIS 92 HB2 0.06 -0.03 0.11 -0.04 3.26 3.35 3mqqA1 HIS 92 HB3 0.06 -0.05 0.17 -0.04 3.20 3.33 3mqqA1 HIS 92 HD2 0.01 -0.05 -0.14 -0.04 6.97 6.74 3mqqA1 HIS 92 HE1 -0.05 -0.04 -0.08 -0.04 7.75 7.54 3mqqA1 VAL 93 H -0.22 0.62 0.36 -0.55 8.24 8.45 3mqqA1 VAL 93 HA -0.32 0.38 1.04 -0.75 4.13 4.48 3mqqA1 VAL 93 HB 0.01 -0.08 0.00 -0.04 2.12 2.02 3mqqA1 VAL 93 HG13 -0.17 0.02 -0.14 -0.04 0.97 0.63 3mqqA1 VAL 93 HG23 -0.11 -0.00 -0.27 -0.04 0.95 0.53 3mqqA1 THR 94 H -0.21 0.36 0.33 -0.55 8.28 8.21 3mqqA1 THR 94 HA -0.14 0.30 1.01 -0.75 4.39 4.80 3mqqA1 THR 94 HB -0.15 0.11 0.23 -0.04 4.32 4.46 3mqqA1 THR 94 HG23 -0.21 -0.01 -0.14 -0.04 1.22 0.82 3mqqA1 GLY 95 H -0.30 0.66 0.41 -0.55 8.43 8.64 3mqqA1 GLY 95 HA2 -1.05 0.25 0.96 -0.51 4.01 3.66 3mqqA1 GLY 95 HA3 -2.51 -0.01 0.30 -0.51 4.01 1.28 3mqqA1 ARG 96 H -0.65 0.55 0.34 -0.55 8.46 8.15 3mqqA1 ARG 96 HA -0.23 0.17 0.68 -0.75 4.34 4.21 3mqqA1 ARG 96 HB2 -0.16 0.00 0.08 -0.04 1.90 1.79 3mqqA1 ARG 96 HB3 -0.15 -0.12 0.14 -0.04 1.80 1.62 3mqqA1 ARG 96 HG2 -0.07 0.07 -0.26 -0.04 1.67 1.36 3mqqA1 ARG 96 HG3 -0.08 0.24 0.18 -0.04 1.67 1.97 3mqqA1 ARG 96 HD2 -0.06 -0.13 0.00 -0.04 3.22 2.99 3mqqA1 ARG 96 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 3mqqA1 ALA 97 H -0.09 0.20 -0.02 -0.55 8.40 7.95 3mqqA1 ALA 97 HA 0.03 0.10 0.67 -0.75 4.34 4.39 3mqqA1 ALA 97 HB3 0.05 0.06 -0.13 -0.04 1.41 1.34 3mqqA1 LEU 98 H 0.04 0.67 0.24 -0.55 8.37 8.78 3mqqA1 LEU 98 HA -0.00 0.06 0.42 -0.75 4.35 4.07 3mqqA1 LEU 98 HB2 0.03 -0.03 0.02 -0.04 1.64 1.62 3mqqA1 LEU 98 HB3 0.03 -0.03 0.10 -0.04 1.64 1.69 3mqqA1 LEU 98 HG 0.01 0.00 -0.10 -0.04 1.64 1.51 3mqqA1 LEU 98 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 3mqqA1 LEU 98 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 3mqqA1 ASP 99 H 0.03 0.23 -0.16 -0.55 8.40 7.95 3mqqA1 ASP 99 HA 0.01 0.17 0.70 -0.75 4.63 4.75 3mqqA1 ASP 99 HB2 0.01 0.08 -0.03 -0.04 2.71 2.72 3mqqA1 ASP 99 HB3 0.02 -0.02 0.10 -0.04 2.70 2.75 3mqqA1 ARG 100 H 0.01 0.22 0.05 -0.55 8.46 8.17 3mqqA1 ARG 100 HA 0.02 0.09 0.17 -0.75 4.34 3.87 3mqqA1 ARG 100 HB2 0.01 0.07 0.11 -0.04 1.90 2.05 3mqqA1 ARG 100 HB3 0.00 0.04 0.11 -0.04 1.80 1.91 3mqqA1 ARG 100 HG2 0.00 -0.09 0.07 -0.04 1.67 1.61 3mqqA1 ARG 100 HG3 0.00 0.01 -0.13 -0.04 1.67 1.51 3mqqA1 ARG 100 HD2 -0.00 0.39 -0.00 -0.04 3.22 3.56 3mqqA1 ARG 100 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 3mqqA1 THR 101 H 0.01 -0.01 -0.31 -0.55 8.28 7.42 3mqqA1 THR 101 HA 0.01 0.23 0.66 -0.75 4.39 4.53 3mqqA1 THR 101 HB 0.00 0.02 0.13 -0.04 4.32 4.43 3mqqA1 THR 101 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 3mqqA1 ALA 102 H 0.02 0.41 -0.52 -0.55 8.40 7.76 3mqqA1 ALA 102 HA 0.02 0.17 0.65 -0.75 4.34 4.43 3mqqA1 ALA 102 HB3 0.03 -0.03 0.12 -0.04 1.41 1.49 3mqqA1 PRO 103 HA 0.07 0.07 0.11 -0.51 4.44 4.18 3mqqA1 PRO 103 HB2 0.06 -0.03 -0.14 -0.04 2.28 2.14 3mqqA1 PRO 103 HB3 0.04 0.31 0.12 -0.04 2.02 2.45 3mqqA1 PRO 103 HG2 0.02 -0.13 0.02 -0.04 2.03 1.90 3mqqA1 PRO 103 HG3 0.01 0.17 0.06 -0.04 2.03 2.23 3mqqA1 PRO 103 HD2 0.02 0.06 -0.07 -0.04 3.68 3.65 3mqqA1 PRO 103 HD3 0.02 0.26 -0.26 -0.04 3.65 3.64 3mqqA1 LEU 104 H 0.07 0.08 -0.26 -0.55 8.37 7.70 3mqqA1 LEU 104 HA 0.20 0.21 0.70 -0.75 4.35 4.70 3mqqA1 LEU 104 HB2 0.03 -0.00 -0.03 -0.04 1.64 1.59 3mqqA1 LEU 104 HB3 0.04 -0.07 0.07 -0.04 1.64 1.63 3mqqA1 LEU 104 HG 0.02 0.01 -0.18 -0.04 1.64 1.44 3mqqA1 LEU 104 HD13 -0.09 0.02 -0.04 -0.04 0.93 0.79 3mqqA1 LEU 104 HD23 0.01 0.03 -0.13 -0.04 0.89 0.76 3mqqA1 ALA 105 H 0.09 0.33 -0.37 -0.55 8.40 7.90 3mqqA1 ALA 105 HA 0.07 -0.06 0.69 -0.75 4.34 4.29 3mqqA1 ALA 105 HB3 0.05 0.04 0.17 -0.04 1.41 1.64 3mqqA1 ALA 106 H 0.07 0.08 0.17 -0.55 8.40 8.17 3mqqA1 ALA 106 HA 0.12 0.27 0.38 -0.75 4.34 4.36 3mqqA1 ALA 106 HB3 0.06 -0.01 0.18 -0.04 1.41 1.59 3mqqA1 GLY 107 H 0.21 0.41 0.36 -0.55 8.43 8.87 3mqqA1 GLY 107 HA2 0.07 0.10 0.68 -0.51 4.01 4.35 3mqqA1 GLY 107 HA3 0.26 0.12 0.26 -0.51 4.01 4.14 3mqqA1 VAL 108 H -0.13 0.64 0.34 -0.55 8.24 8.54 3mqqA1 VAL 108 HA 0.19 0.00 1.07 -0.75 4.13 4.64 3mqqA1 VAL 108 HB -0.07 0.00 0.20 -0.04 2.12 2.21 3mqqA1 VAL 108 HG13 0.08 -0.01 -0.08 -0.04 0.97 0.93 3mqqA1 VAL 108 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.92 3mqqA1 TRP 109 H 0.41 0.60 0.36 -0.55 7.97 8.80 3mqqA1 TRP 109 HA -0.01 0.32 1.13 -0.75 4.62 5.31 3mqqA1 TRP 109 HB2 0.40 -0.08 0.02 -0.04 3.23 3.53 3mqqA1 TRP 109 HB3 -0.09 0.10 -0.03 -0.04 3.23 3.17 3mqqA1 TRP 109 HD1 0.26 -0.04 -0.46 -0.04 7.22 6.94 3mqqA1 TRP 109 HE1 0.15 0.07 -0.24 -0.04 10.20 10.14 3mqqA1 TRP 109 HE3 -0.27 0.12 -0.18 -0.04 7.59 7.22 3mqqA1 TRP 109 HZ2 -0.01 0.15 -0.15 -0.04 7.44 7.39 3mqqA1 TRP 109 HZ3 -0.01 -0.00 -0.30 -0.04 7.13 6.77 3mqqA1 TRP 109 HH2 -0.26 0.03 -0.17 -0.04 7.19 6.75 3mqqA1 THR 110 H -0.05 0.72 0.41 -0.55 8.28 8.81 3mqqA1 THR 110 HA 0.19 0.33 1.07 -0.75 4.39 5.22 3mqqA1 THR 110 HB 0.05 0.05 0.07 -0.04 4.32 4.45 3mqqA1 THR 110 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 3mqqA1 PHE 111 H 0.28 0.58 0.27 -0.55 8.34 8.91 3mqqA1 PHE 111 HA 0.13 0.32 0.94 -0.75 4.62 5.25 3mqqA1 PHE 111 HB2 0.21 -0.14 0.03 -0.04 3.15 3.21 3mqqA1 PHE 111 HB3 0.25 0.03 -0.08 -0.04 3.06 3.22 3mqqA1 PHE 111 HD2 0.20 0.01 -0.32 -0.04 7.28 7.13 3mqqA1 PHE 111 HE2 0.05 -0.01 -0.24 -0.04 7.38 7.14 3mqqA1 PHE 111 HZ -0.64 -0.03 -0.18 -0.04 7.32 6.43 3mqqA1 GLU 112 H 0.21 0.59 0.29 -0.55 8.60 9.14 3mqqA1 GLU 112 HA 0.16 0.08 0.88 -0.75 4.29 4.65 3mqqA1 GLU 112 HB2 0.14 0.01 -0.07 -0.04 2.09 2.14 3mqqA1 GLU 112 HB3 0.19 -0.02 0.09 -0.04 1.99 2.21 3mqqA1 GLU 112 HG2 0.11 0.06 -0.27 -0.04 2.34 2.20 3mqqA1 GLU 112 HG3 0.09 0.00 0.11 -0.04 2.34 2.50 3mqqA1 ASP 113 H 0.11 0.17 0.17 -0.55 8.40 8.30 3mqqA1 ASP 113 HA 0.36 0.16 0.68 -0.75 4.63 5.07 3mqqA1 ASP 113 HB2 -0.06 0.06 0.14 -0.04 2.71 2.82 3mqqA1 ASP 113 HB3 0.01 -0.02 0.22 -0.04 2.70 2.87 3mqqA1 LEU 114 H 0.28 0.72 0.44 -0.55 8.37 9.25 3mqqA1 LEU 114 HA 0.09 0.16 0.63 -0.75 4.35 4.47 3mqqA1 LEU 114 HB2 0.22 0.01 -0.06 -0.04 1.64 1.77 3mqqA1 LEU 114 HB3 0.06 0.01 0.07 -0.04 1.64 1.73 3mqqA1 LEU 114 HG 0.19 -0.02 -0.05 -0.04 1.64 1.72 3mqqA1 LEU 114 HD13 0.15 -0.02 -0.21 -0.04 0.93 0.81 3mqqA1 LEU 114 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 3mqqA1 SER 115 H 0.18 0.06 -0.11 -0.55 8.46 8.05 3mqqA1 SER 115 HA 0.10 0.16 0.63 -0.75 4.49 4.62 3mqqA1 SER 115 HB2 0.10 0.03 0.12 -0.04 3.95 4.16 3mqqA1 SER 115 HB3 0.21 -0.10 0.13 -0.04 3.93 4.12 3mqqA1 ALA 116 H 0.05 0.07 -0.42 -0.55 8.40 7.55 3mqqA1 ALA 116 HA 0.01 0.18 0.30 -0.75 4.34 4.08 3mqqA1 ALA 116 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41