============================================================================= 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. HIS 2 0.900 -16.869 15.280 12.245 -99.200 -91.000 PHE 11 1.000 -11.972 21.737 -4.901 -99.200 -91.000 HIS 14 0.900 -6.762 26.438 -2.658 -99.200 -91.000 PHE 26 1.000 -30.144 30.984 8.508 -99.200 -91.000 TRP 50 1.040 -30.251 30.185 -0.096 -99.200 -91.000 TRP6 50 1.020 -30.423 30.097 -2.453 -99.200 -91.000 PHE 53 1.000 -26.501 37.938 -0.061 -99.200 -91.000 HIS 57 0.900 -42.492 37.063 -8.600 -99.200 -91.000 HIS 58 0.900 -35.668 34.830 -9.303 -99.200 -91.000 TYR 62 0.840 -34.238 28.390 -5.307 -99.200 -91.000 HIS 68 0.900 -36.534 21.218 -6.335 -99.200 -91.000 HIS 75 0.900 -31.580 25.168 -10.090 -99.200 -91.000 TYR 98 0.840 -29.487 16.410 -1.123 -99.200 -91.000 HIS 102 0.900 -25.643 10.696 9.667 -99.200 -91.000 PHE 105 1.000 -29.637 21.591 -0.074 -99.200 -91.000 HIS 108 0.900 -20.551 32.497 -15.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mfxB1 GLU 18 HA -0.16 0.07 0.16 -0.75 4.29 3.60 3mfxB1 GLU 18 HB2 -0.21 0.08 0.10 -0.04 2.09 2.02 3mfxB1 GLU 18 HB3 -0.54 -0.15 0.13 -0.04 1.99 1.39 3mfxB1 GLU 18 HG2 -0.64 0.05 0.09 -0.04 2.34 1.80 3mfxB1 GLU 18 HG3 -0.58 -0.04 0.14 -0.04 2.34 1.82 3mfxB1 HIS 19 H -1.00 0.17 0.12 -0.55 8.41 7.16 3mfxB1 HIS 19 HA 0.01 0.12 0.41 -0.75 4.63 4.41 3mfxB1 HIS 19 HB2 0.01 0.04 0.01 -0.04 3.26 3.27 3mfxB1 HIS 19 HB3 0.01 0.07 0.12 -0.04 3.20 3.35 3mfxB1 HIS 19 HD2 0.01 0.05 0.05 -0.04 6.97 7.04 3mfxB1 HIS 19 HE1 0.00 0.03 0.03 -0.04 7.75 7.77 3mfxB1 SER 20 H 0.10 0.08 -0.29 -0.55 8.46 7.81 3mfxB1 SER 20 HA 0.09 0.12 0.55 -0.75 4.49 4.50 3mfxB1 SER 20 HB2 0.15 -0.00 0.06 -0.04 3.95 4.12 3mfxB1 SER 20 HB3 0.05 0.03 0.04 -0.04 3.93 4.00 3mfxB1 SER 21 H -0.02 0.22 -0.17 -0.55 8.46 7.95 3mfxB1 SER 21 HA -0.02 0.02 0.43 -0.75 4.49 4.16 3mfxB1 SER 21 HB2 -0.05 0.27 0.10 -0.04 3.95 4.22 3mfxB1 SER 21 HB3 -0.05 -0.03 0.05 -0.04 3.93 3.85 3mfxB1 LEU 22 H 0.00 0.41 -0.25 -0.55 8.37 7.99 3mfxB1 LEU 22 HA -0.00 0.07 0.35 -0.75 4.35 4.02 3mfxB1 LEU 22 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 3mfxB1 LEU 22 HB3 0.04 0.04 0.00 -0.04 1.64 1.68 3mfxB1 LEU 22 HG 0.03 -0.01 -0.04 -0.04 1.64 1.58 3mfxB1 LEU 22 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 3mfxB1 LEU 22 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.80 3mfxB1 GLU 23 H 0.04 0.33 -0.24 -0.55 8.60 8.17 3mfxB1 GLU 23 HA 0.04 0.03 0.37 -0.75 4.29 3.97 3mfxB1 GLU 23 HB2 0.03 0.16 0.15 -0.04 2.09 2.39 3mfxB1 GLU 23 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.94 3mfxB1 GLU 23 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 3mfxB1 GLU 23 HG3 0.04 0.16 0.14 -0.04 2.34 2.64 3mfxB1 THR 24 H 0.02 0.32 -0.30 -0.55 8.28 7.78 3mfxB1 THR 24 HA 0.04 -0.00 0.38 -0.75 4.39 4.05 3mfxB1 THR 24 HB -0.02 0.16 0.16 -0.04 4.32 4.59 3mfxB1 THR 24 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 3mfxB1 ILE 25 H 0.02 0.65 -0.08 -0.55 8.25 8.29 3mfxB1 ILE 25 HA 0.10 -0.02 0.39 -0.75 4.18 3.89 3mfxB1 ILE 25 HB 0.02 0.09 0.11 -0.04 1.89 2.08 3mfxB1 ILE 25 HG12 -0.03 0.39 0.09 -0.04 1.49 1.90 3mfxB1 ILE 25 HG13 -0.04 -0.01 -0.04 -0.04 1.21 1.08 3mfxB1 ILE 25 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 3mfxB1 ILE 25 HD13 -0.09 -0.04 -0.04 -0.04 0.88 0.67 3mfxB1 GLU 26 H 0.05 0.76 -0.05 -0.55 8.60 8.81 3mfxB1 GLU 26 HA 0.05 0.00 0.37 -0.75 4.29 3.96 3mfxB1 GLU 26 HB2 0.04 0.06 0.16 -0.04 2.09 2.31 3mfxB1 GLU 26 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 3mfxB1 GLU 26 HG2 0.03 -0.06 -0.02 -0.04 2.34 2.25 3mfxB1 GLU 26 HG3 0.03 0.20 -0.02 -0.04 2.34 2.51 3mfxB1 LEU 27 H 0.08 0.63 -0.15 -0.55 8.37 8.38 3mfxB1 LEU 27 HA 0.06 -0.01 0.45 -0.75 4.35 4.10 3mfxB1 LEU 27 HB2 0.12 0.15 0.18 -0.04 1.64 2.04 3mfxB1 LEU 27 HB3 0.15 -0.07 0.02 -0.04 1.64 1.70 3mfxB1 LEU 27 HG 0.05 0.13 0.09 -0.04 1.64 1.88 3mfxB1 LEU 27 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 3mfxB1 LEU 27 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 3mfxB1 PHE 28 H 0.25 0.57 -0.10 -0.55 8.34 8.50 3mfxB1 PHE 28 HA 0.12 -0.04 0.40 -0.75 4.62 4.35 3mfxB1 PHE 28 HB2 0.01 0.02 0.12 -0.04 3.15 3.26 3mfxB1 PHE 28 HB3 0.02 0.17 0.22 -0.04 3.06 3.42 3mfxB1 PHE 28 HD2 -0.02 0.02 -0.03 -0.04 7.28 7.21 3mfxB1 PHE 28 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.26 3mfxB1 PHE 28 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.20 3mfxB1 ILE 29 H 0.14 0.68 -0.11 -0.55 8.25 8.41 3mfxB1 ILE 29 HA -0.20 -0.02 0.39 -0.75 4.18 3.60 3mfxB1 ILE 29 HB 0.02 0.15 0.07 -0.04 1.89 2.09 3mfxB1 ILE 29 HG12 0.04 -0.04 -0.03 -0.04 1.49 1.42 3mfxB1 ILE 29 HG13 0.16 0.10 0.02 -0.04 1.21 1.46 3mfxB1 ILE 29 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.63 3mfxB1 ILE 29 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 3mfxB1 GLN 30 H -0.01 0.39 -0.39 -0.55 8.47 7.91 3mfxB1 GLN 30 HA -0.09 -0.10 0.46 -0.75 4.36 3.87 3mfxB1 GLN 30 HB2 -0.21 0.24 0.18 -0.04 2.15 2.32 3mfxB1 GLN 30 HB3 -0.18 -0.14 0.11 -0.04 2.02 1.78 3mfxB1 GLN 30 HG2 -0.02 0.33 0.21 -0.04 2.40 2.88 3mfxB1 GLN 30 HG3 -0.04 -0.10 0.12 -0.04 2.39 2.33 3mfxB1 GLN 30 HE21 -0.02 -0.07 0.05 -0.04 6.97 6.89 3mfxB1 GLN 30 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.64 3mfxB1 HIS 31 H -0.01 0.41 -0.22 -0.55 8.41 8.05 3mfxB1 HIS 31 HA -0.07 0.04 0.60 -0.75 4.63 4.44 3mfxB1 HIS 31 HB2 -0.20 0.13 0.09 -0.04 3.26 3.24 3mfxB1 HIS 31 HB3 -0.09 -0.09 0.09 -0.04 3.20 3.06 3mfxB1 HIS 31 HD2 -0.02 -0.04 0.02 -0.04 6.97 6.88 3mfxB1 HIS 31 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.62 3mfxB1 LEU 32 H -0.17 0.33 -0.20 -0.55 8.37 7.79 3mfxB1 LEU 32 HA -0.11 -0.01 0.53 -0.75 4.35 4.00 3mfxB1 LEU 32 HB2 -0.14 0.17 0.21 -0.04 1.64 1.84 3mfxB1 LEU 32 HB3 -0.12 -0.10 0.06 -0.04 1.64 1.44 3mfxB1 LEU 32 HG -0.59 0.19 0.06 -0.04 1.64 1.26 3mfxB1 LEU 32 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.62 3mfxB1 LEU 32 HD23 -0.40 -0.02 -0.05 -0.04 0.89 0.37 3mfxB1 THR 33 H -0.04 0.13 0.17 -0.55 8.28 7.99 3mfxB1 THR 33 HA -0.03 0.12 0.54 -0.75 4.39 4.26 3mfxB1 THR 33 HB -0.01 -0.02 0.22 -0.04 4.32 4.46 3mfxB1 THR 33 HG23 -0.01 0.01 0.08 -0.04 1.22 1.26 3mfxB1 GLU 34 H -0.04 0.21 -0.88 -0.55 8.60 7.34 3mfxB1 GLU 34 HA 0.01 0.15 0.88 -0.75 4.29 4.58 3mfxB1 GLU 34 HB2 -0.03 -0.02 -0.01 -0.04 2.09 1.99 3mfxB1 GLU 34 HB3 0.00 0.13 -0.03 -0.04 1.99 2.05 3mfxB1 GLU 34 HG2 -0.01 -0.12 -0.23 -0.04 2.34 1.93 3mfxB1 GLU 34 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.25 3mfxB1 ALA 35 H 0.02 0.18 0.06 -0.55 8.40 8.12 3mfxB1 ALA 35 HA -0.02 -0.05 0.34 -0.75 4.34 3.85 3mfxB1 ALA 35 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 3mfxB1 ILE 37 HA -0.03 -0.11 0.41 -0.75 4.18 3.69 3mfxB1 ILE 37 HB -0.03 0.04 0.02 -0.04 1.89 1.87 3mfxB1 ILE 37 HG12 -0.07 0.01 0.03 -0.04 1.49 1.42 3mfxB1 ILE 37 HG13 -0.12 0.04 -0.23 -0.04 1.21 0.85 3mfxB1 ILE 37 HG23 -0.06 -0.04 0.03 -0.04 0.93 0.81 3mfxB1 ILE 37 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3mfxB1 LEU 38 H -0.01 0.62 0.34 -0.55 8.37 8.78 3mfxB1 LEU 38 HA -0.03 0.34 0.95 -0.75 4.35 4.85 3mfxB1 LEU 38 HB2 0.00 -0.07 0.07 -0.04 1.64 1.60 3mfxB1 LEU 38 HB3 0.01 -0.15 0.03 -0.04 1.64 1.49 3mfxB1 LEU 38 HG -0.01 0.11 -0.06 -0.04 1.64 1.64 3mfxB1 LEU 38 HD13 -0.01 0.04 -0.09 -0.04 0.93 0.83 3mfxB1 LEU 38 HD23 0.01 -0.04 -0.11 -0.04 0.89 0.71 3mfxB1 VAL 39 H -0.03 0.97 0.35 -0.55 8.24 8.99 3mfxB1 VAL 39 HA 0.03 0.07 1.06 -0.75 4.13 4.53 3mfxB1 VAL 39 HB -0.23 0.10 0.02 -0.04 2.12 1.96 3mfxB1 VAL 39 HG13 -0.15 0.05 -0.36 -0.04 0.97 0.48 3mfxB1 VAL 39 HG23 -0.24 -0.02 -0.36 -0.04 0.95 0.29 3mfxB1 ASN 40 H 0.12 0.43 0.23 -0.55 8.53 8.76 3mfxB1 ASN 40 HA 0.14 0.36 0.70 -0.75 4.76 5.21 3mfxB1 ASN 40 HB2 0.12 -0.08 0.18 -0.04 2.88 3.06 3mfxB1 ASN 40 HB3 0.10 0.04 0.08 -0.04 2.79 2.98 3mfxB1 ASN 40 HD21 0.20 -0.02 -0.03 -0.04 7.03 7.14 3mfxB1 ASN 40 HD22 0.12 0.04 -0.01 -0.04 7.74 7.85 3mfxB1 ALA 41 H 0.18 0.23 0.17 -0.55 8.40 8.43 3mfxB1 ALA 41 HA 0.29 0.13 0.34 -0.75 4.34 4.35 3mfxB1 ALA 41 HB3 0.17 0.01 0.10 -0.04 1.41 1.65 3mfxB1 ASN 42 H 0.17 0.04 -0.23 -0.55 8.53 7.95 3mfxB1 ASN 42 HA 0.15 0.14 0.52 -0.75 4.76 4.81 3mfxB1 ASN 42 HB2 0.29 -0.05 0.02 -0.04 2.88 3.09 3mfxB1 ASN 42 HB3 0.37 0.04 0.11 -0.04 2.79 3.27 3mfxB1 ASN 42 HD21 0.06 0.01 0.01 -0.04 7.03 7.08 3mfxB1 ASN 42 HD22 0.09 -0.02 0.02 -0.04 7.74 7.79 3mfxB1 GLY 43 H 0.12 0.61 -0.53 -0.55 8.43 8.09 3mfxB1 GLY 43 HA2 0.04 0.12 0.23 -0.51 4.01 3.89 3mfxB1 GLY 43 HA3 0.12 0.11 0.54 -0.51 4.01 4.26 3mfxB1 PHE 44 H 0.35 -0.02 -0.17 -0.55 8.34 7.94 3mfxB1 PHE 44 HA 0.15 0.28 0.91 -0.75 4.62 5.20 3mfxB1 PHE 44 HB2 0.07 -0.13 -0.03 -0.04 3.15 3.02 3mfxB1 PHE 44 HB3 0.08 0.09 -0.18 -0.04 3.06 3.01 3mfxB1 PHE 44 HD2 0.08 0.14 -0.32 -0.04 7.28 7.14 3mfxB1 PHE 44 HE2 0.05 0.02 -0.01 -0.04 7.38 7.40 3mfxB1 PHE 44 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.28 3mfxB1 ILE 45 H 0.19 0.75 0.22 -0.55 8.25 8.87 3mfxB1 ILE 45 HA 0.08 0.19 0.60 -0.75 4.18 4.29 3mfxB1 ILE 45 HB 0.13 -0.02 0.19 -0.04 1.89 2.14 3mfxB1 ILE 45 HG12 0.10 0.01 -0.06 -0.04 1.49 1.50 3mfxB1 ILE 45 HG13 0.18 0.14 0.04 -0.04 1.21 1.53 3mfxB1 ILE 45 HG23 0.04 -0.02 -0.24 -0.04 0.93 0.68 3mfxB1 ILE 45 HD13 0.09 0.02 -0.10 -0.04 0.88 0.86 3mfxB1 ARG 46 H 0.06 0.81 0.50 -0.55 8.46 9.27 3mfxB1 ARG 46 HA 0.07 0.11 0.87 -0.75 4.34 4.64 3mfxB1 ARG 46 HB2 0.07 -0.02 0.00 -0.04 1.90 1.91 3mfxB1 ARG 46 HB3 0.04 0.04 -0.02 -0.04 1.80 1.82 3mfxB1 ARG 46 HG2 0.04 -0.03 -0.13 -0.04 1.67 1.51 3mfxB1 ARG 46 HG3 0.05 -0.02 0.08 -0.04 1.67 1.74 3mfxB1 ARG 46 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.18 3mfxB1 ARG 46 HD3 0.04 0.03 -0.08 -0.04 3.22 3.16 3mfxB1 SER 47 H 0.03 0.39 0.32 -0.55 8.46 8.66 3mfxB1 SER 47 HA 0.02 0.12 0.69 -0.75 4.49 4.57 3mfxB1 SER 47 HB2 0.02 0.07 -0.16 -0.04 3.95 3.84 3mfxB1 SER 47 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.87 3mfxB1 CYS 48 H 0.00 0.30 0.23 -0.55 8.50 8.49 3mfxB1 CYS 48 HA -0.02 0.16 0.60 -0.75 4.58 4.58 3mfxB1 CYS 48 HB2 -0.03 -0.06 0.15 -0.04 2.97 2.99 3mfxB1 CYS 48 HB3 -0.01 0.15 -0.14 -0.04 2.97 2.92 3mfxB1 ASN 49 H -0.03 0.13 0.24 -0.55 8.53 8.32 3mfxB1 ASN 49 HA -0.04 0.27 0.99 -0.75 4.76 5.24 3mfxB1 ASN 49 HB2 -0.05 0.01 0.25 -0.04 2.88 3.04 3mfxB1 ASN 49 HB3 -0.05 0.15 -0.16 -0.04 2.79 2.69 3mfxB1 ASN 49 HD21 -0.04 0.53 0.31 -0.04 7.03 7.79 3mfxB1 ASN 49 HD22 -0.06 0.30 0.16 -0.04 7.74 8.09 3mfxB1 GLN 50 H -0.04 0.33 0.21 -0.55 8.47 8.42 3mfxB1 GLN 50 HA -0.02 0.03 0.44 -0.75 4.36 4.04 3mfxB1 GLN 50 HB2 -0.04 0.05 0.18 -0.04 2.15 2.31 3mfxB1 GLN 50 HB3 -0.03 0.09 0.09 -0.04 2.02 2.13 3mfxB1 GLN 50 HG2 -0.02 0.04 0.03 -0.04 2.40 2.41 3mfxB1 GLN 50 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.30 3mfxB1 GLN 50 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3mfxB1 GLN 50 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 3mfxB1 ARG 51 H -0.03 0.22 -0.18 -0.55 8.46 7.92 3mfxB1 ARG 51 HA -0.02 0.09 0.42 -0.75 4.34 4.07 3mfxB1 ARG 51 HB2 -0.03 0.15 -0.14 -0.04 1.90 1.85 3mfxB1 ARG 51 HB3 -0.02 -0.04 -0.24 -0.04 1.80 1.47 3mfxB1 ARG 51 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 3mfxB1 ARG 51 HG3 -0.02 0.07 -0.45 -0.04 1.67 1.24 3mfxB1 ARG 51 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3mfxB1 ARG 51 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3mfxB1 SER 52 H -0.03 0.14 -0.14 -0.55 8.46 7.88 3mfxB1 SER 52 HA -0.05 0.08 0.46 -0.75 4.49 4.23 3mfxB1 SER 52 HB2 -0.08 0.11 0.06 -0.04 3.95 4.00 3mfxB1 SER 52 HB3 -0.05 -0.01 0.20 -0.04 3.93 4.04 3mfxB1 ALA 53 H -0.03 0.35 -0.22 -0.55 8.40 7.95 3mfxB1 ALA 53 HA -0.03 0.19 0.38 -0.75 4.34 4.12 3mfxB1 ALA 53 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 3mfxB1 GLU 54 H -0.02 0.46 -0.16 -0.55 8.60 8.34 3mfxB1 GLU 54 HA -0.00 0.01 0.44 -0.75 4.29 3.99 3mfxB1 GLU 54 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 3mfxB1 GLU 54 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 3mfxB1 GLU 54 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.24 3mfxB1 GLU 54 HG3 -0.01 0.16 0.08 -0.04 2.34 2.53 3mfxB1 LEU 55 H -0.02 0.61 -0.04 -0.55 8.37 8.37 3mfxB1 LEU 55 HA -0.01 0.00 0.38 -0.75 4.35 3.97 3mfxB1 LEU 55 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.66 3mfxB1 LEU 55 HB3 -0.04 0.01 0.16 -0.04 1.64 1.74 3mfxB1 LEU 55 HG -0.01 0.05 -0.28 -0.04 1.64 1.35 3mfxB1 LEU 55 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 3mfxB1 LEU 55 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 3mfxB1 LEU 56 H -0.08 0.73 -0.09 -0.55 8.37 8.39 3mfxB1 LEU 56 HA -0.01 0.06 0.41 -0.75 4.35 4.06 3mfxB1 LEU 56 HB2 -0.24 0.23 0.06 -0.04 1.64 1.64 3mfxB1 LEU 56 HB3 -0.40 -0.06 -0.01 -0.04 1.64 1.14 3mfxB1 LEU 56 HG -1.18 -0.00 -0.02 -0.04 1.64 0.40 3mfxB1 LEU 56 HD13 -0.14 0.00 -0.14 -0.04 0.93 0.61 3mfxB1 LEU 56 HD23 -0.66 -0.01 -0.07 -0.04 0.89 0.10 3mfxB1 ASP 57 H 0.01 0.22 -0.92 -0.55 8.40 7.16 3mfxB1 ASP 57 HA 0.03 0.01 0.31 -0.75 4.63 4.22 3mfxB1 ASP 57 HB2 0.05 0.08 -0.14 -0.04 2.71 2.65 3mfxB1 ASP 57 HB3 0.09 0.01 0.05 -0.04 2.70 2.81 3mfxB1 CYS 58 H 0.03 0.69 -0.00 -0.55 8.50 8.66 3mfxB1 CYS 58 HA 0.06 0.05 0.55 -0.75 4.58 4.49 3mfxB1 CYS 58 HB2 0.19 0.14 -0.21 -0.04 2.97 3.05 3mfxB1 CYS 58 HB3 0.12 -0.04 -0.20 -0.04 2.97 2.81 3mfxB1 PRO 59 HA 0.01 0.04 0.45 -0.51 4.44 4.44 3mfxB1 PRO 59 HB2 0.02 -0.10 0.02 -0.04 2.28 2.18 3mfxB1 PRO 59 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 3mfxB1 PRO 59 HG2 0.04 -0.08 0.05 -0.04 2.03 1.99 3mfxB1 PRO 59 HG3 0.03 0.09 0.05 -0.04 2.03 2.16 3mfxB1 PRO 59 HD2 0.05 0.19 0.18 -0.04 3.68 4.06 3mfxB1 PRO 59 HD3 0.03 0.16 0.09 -0.04 3.65 3.89 3mfxB1 GLN 60 H 0.01 0.15 0.14 -0.55 8.47 8.22 3mfxB1 GLN 60 HA 0.01 0.13 0.31 -0.75 4.36 4.05 3mfxB1 GLN 60 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 3mfxB1 GLN 60 HB3 0.00 0.07 -0.06 -0.04 2.02 1.99 3mfxB1 GLN 60 HG2 -0.01 0.06 -0.18 -0.04 2.40 2.23 3mfxB1 GLN 60 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 3mfxB1 GLN 60 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 3mfxB1 GLN 60 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 3mfxB1 VAL 61 H 0.02 0.04 -0.20 -0.55 8.24 7.55 3mfxB1 VAL 61 HA 0.02 0.10 0.36 -0.75 4.13 3.87 3mfxB1 VAL 61 HB 0.02 -0.04 0.07 -0.04 2.12 2.12 3mfxB1 VAL 61 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 3mfxB1 VAL 61 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 3mfxB1 SER 62 H 0.04 0.14 -0.40 -0.55 8.46 7.69 3mfxB1 SER 62 HA 0.05 0.18 0.63 -0.75 4.49 4.59 3mfxB1 SER 62 HB2 0.06 0.06 -0.03 -0.04 3.95 3.99 3mfxB1 SER 62 HB3 0.06 0.02 0.03 -0.04 3.93 3.99 3mfxB1 LEU 63 H 0.05 0.15 -0.29 -0.55 8.37 7.74 3mfxB1 LEU 63 HA 0.15 0.08 0.47 -0.75 4.35 4.30 3mfxB1 LEU 63 HB2 0.04 0.10 -0.20 -0.04 1.64 1.53 3mfxB1 LEU 63 HB3 0.03 -0.04 -0.03 -0.04 1.64 1.56 3mfxB1 LEU 63 HG -0.00 -0.03 -0.22 -0.04 1.64 1.35 3mfxB1 LEU 63 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 3mfxB1 LEU 63 HD23 -0.09 -0.00 -0.21 -0.04 0.89 0.55 3mfxB1 LYS 64 H 0.06 0.34 -0.12 -0.55 8.42 8.14 3mfxB1 LYS 64 HA 0.08 0.02 0.27 -0.75 4.32 3.94 3mfxB1 LYS 64 HB2 0.06 0.10 -0.08 -0.04 1.87 1.90 3mfxB1 LYS 64 HB3 0.04 -0.08 -0.05 -0.04 1.79 1.66 3mfxB1 LYS 64 HG2 0.04 -0.10 -0.00 -0.04 1.46 1.35 3mfxB1 LYS 64 HG3 0.05 0.12 -0.00 -0.04 1.46 1.59 3mfxB1 LYS 64 HD2 0.06 0.07 -0.58 -0.04 1.69 1.20 3mfxB1 LYS 64 HD3 0.04 -0.04 -0.08 -0.04 1.68 1.56 3mfxB1 LYS 64 HE2 0.04 0.06 -0.02 -0.04 2.99 3.04 3mfxB1 LYS 64 HE3 0.03 -0.08 -0.05 -0.04 2.99 2.86 3mfxB1 GLY 65 H 0.14 0.73 0.27 -0.55 8.43 9.03 3mfxB1 GLY 65 HA2 0.16 -0.06 0.33 -0.51 4.01 3.92 3mfxB1 GLY 65 HA3 0.12 0.12 0.65 -0.51 4.01 4.39 3mfxB1 GLN 66 H 0.18 0.44 -0.40 -0.55 8.47 8.14 3mfxB1 GLN 66 HA 0.22 0.05 0.56 -0.75 4.36 4.43 3mfxB1 GLN 66 HB2 0.21 0.37 0.09 -0.04 2.15 2.78 3mfxB1 GLN 66 HB3 0.26 -0.01 -0.12 -0.04 2.02 2.10 3mfxB1 GLN 66 HG2 0.08 -0.11 0.07 -0.04 2.40 2.39 3mfxB1 GLN 66 HG3 0.12 0.04 -0.03 -0.04 2.39 2.48 3mfxB1 GLN 66 HE21 0.24 -0.11 -0.07 -0.04 6.97 6.98 3mfxB1 GLN 66 HE22 0.17 0.50 0.10 -0.04 7.69 8.42 3mfxB1 ASP 67 H 0.00 0.13 0.18 -0.55 8.40 8.16 3mfxB1 ASP 67 HA -0.72 0.21 0.59 -0.75 4.63 3.95 3mfxB1 ASP 67 HB2 -0.56 0.04 0.12 -0.04 2.71 2.27 3mfxB1 ASP 67 HB3 -0.20 -0.05 0.17 -0.04 2.70 2.58 3mfxB1 TRP 68 H 0.27 0.69 0.34 -0.55 7.97 8.73 3mfxB1 TRP 68 HA 0.19 0.07 0.32 -0.75 4.62 4.44 3mfxB1 TRP 68 HB2 -0.01 0.00 0.02 -0.04 3.23 3.19 3mfxB1 TRP 68 HB3 -0.04 0.04 0.04 -0.04 3.23 3.23 3mfxB1 TRP 68 HD1 -0.15 0.23 0.19 -0.04 7.22 7.45 3mfxB1 TRP 68 HE1 -0.16 0.05 -0.04 -0.04 10.20 10.01 3mfxB1 TRP 68 HE3 -0.07 -0.02 -0.15 -0.04 7.59 7.30 3mfxB1 TRP 68 HZ2 -0.60 0.02 -0.12 -0.04 7.44 6.70 3mfxB1 TRP 68 HZ3 -0.19 0.01 -0.18 -0.04 7.13 6.73 3mfxB1 TRP 68 HH2 -1.22 -0.00 -0.17 -0.04 7.19 5.76 3mfxB1 ARG 69 H -0.40 0.13 -0.31 -0.55 8.46 7.32 3mfxB1 ARG 69 HA -0.89 0.07 0.30 -0.75 4.34 3.06 3mfxB1 ARG 69 HB2 -0.34 -0.01 0.04 -0.04 1.90 1.55 3mfxB1 ARG 69 HB3 -0.26 0.00 -0.11 -0.04 1.80 1.38 3mfxB1 ARG 69 HG2 -0.21 -0.05 -0.03 -0.04 1.67 1.34 3mfxB1 ARG 69 HG3 -0.52 -0.01 0.02 -0.04 1.67 1.11 3mfxB1 ARG 69 HD2 -0.06 0.18 -0.09 -0.04 3.22 3.22 3mfxB1 ARG 69 HD3 -0.17 -0.01 -0.00 -0.04 3.22 2.99 3mfxB1 ASN 70 H -0.16 0.52 -0.56 -0.55 8.53 7.78 3mfxB1 ASN 70 HA -0.23 0.01 0.35 -0.75 4.76 4.13 3mfxB1 ASN 70 HB2 -0.46 0.09 0.04 -0.04 2.88 2.51 3mfxB1 ASN 70 HB3 -0.46 -0.05 0.05 -0.04 2.79 2.30 3mfxB1 ASN 70 HD21 -0.05 -0.12 0.10 -0.04 7.03 6.92 3mfxB1 ASN 70 HD22 -0.11 0.03 0.06 -0.04 7.74 7.68 3mfxB1 PHE 71 H 0.05 0.48 -0.31 -0.55 8.34 8.01 3mfxB1 PHE 71 HA -0.05 0.42 0.83 -0.75 4.62 5.07 3mfxB1 PHE 71 HB2 -0.01 0.09 0.05 -0.04 3.15 3.24 3mfxB1 PHE 71 HB3 0.00 -0.12 0.11 -0.04 3.06 3.02 3mfxB1 PHE 71 HD2 0.01 0.07 0.01 -0.04 7.28 7.33 3mfxB1 PHE 71 HE2 0.03 0.07 -0.04 -0.04 7.38 7.39 3mfxB1 PHE 71 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 3mfxB1 LEU 72 H -0.16 0.43 -0.32 -0.55 8.37 7.77 3mfxB1 LEU 72 HA 0.01 0.18 0.87 -0.75 4.35 4.65 3mfxB1 LEU 72 HB2 -0.28 0.11 0.02 -0.04 1.64 1.45 3mfxB1 LEU 72 HB3 -0.06 -0.05 -0.13 -0.04 1.64 1.36 3mfxB1 LEU 72 HG -0.02 -0.04 -0.10 -0.04 1.64 1.44 3mfxB1 LEU 72 HD13 -0.39 0.04 -0.29 -0.04 0.93 0.24 3mfxB1 LEU 72 HD23 -0.61 0.01 -0.23 -0.04 0.89 0.02 3mfxB1 THR 73 H -0.04 0.16 0.17 -0.55 8.28 8.02 3mfxB1 THR 73 HA -0.09 0.16 0.44 -0.75 4.39 4.14 3mfxB1 THR 73 HB -0.19 0.17 0.10 -0.04 4.32 4.36 3mfxB1 THR 73 HG23 -0.64 -0.03 -0.04 -0.04 1.22 0.47 3mfxB1 GLU 74 H -0.11 0.16 0.14 -0.55 8.60 8.23 3mfxB1 GLU 74 HA -0.11 0.17 0.32 -0.75 4.29 3.93 3mfxB1 GLU 74 HB2 -0.19 -0.06 0.11 -0.04 2.09 1.91 3mfxB1 GLU 74 HB3 -0.16 0.03 0.04 -0.04 1.99 1.86 3mfxB1 GLU 74 HG2 -0.10 0.09 0.04 -0.04 2.34 2.33 3mfxB1 GLU 74 HG3 -0.10 -0.01 0.10 -0.04 2.34 2.29 3mfxB1 HIS 75 H -0.09 0.05 -0.19 -0.55 8.41 7.63 3mfxB1 HIS 75 HA -0.03 0.11 0.43 -0.75 4.63 4.38 3mfxB1 HIS 75 HB2 -0.19 -0.06 0.10 -0.04 3.26 3.07 3mfxB1 HIS 75 HB3 0.03 0.08 -0.05 -0.04 3.20 3.21 3mfxB1 HIS 75 HD2 -0.07 -0.01 0.02 -0.04 6.97 6.87 3mfxB1 HIS 75 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 3mfxB1 HIS 76 H -0.14 0.05 -0.13 -0.55 8.41 7.65 3mfxB1 HIS 76 HA 0.03 0.06 0.35 -0.75 4.63 4.32 3mfxB1 HIS 76 HB2 0.05 0.03 0.04 -0.04 3.26 3.34 3mfxB1 HIS 76 HB3 0.19 0.08 0.06 -0.04 3.20 3.48 3mfxB1 HIS 76 HD2 0.04 -0.03 -0.09 -0.04 6.97 6.85 3mfxB1 HIS 76 HE1 0.05 -0.13 0.14 -0.04 7.75 7.76 3mfxB1 GLN 77 H 0.01 0.31 -0.69 -0.55 8.47 7.55 3mfxB1 GLN 77 HA -0.06 0.06 0.32 -0.75 4.36 3.93 3mfxB1 GLN 77 HB2 -0.07 0.15 0.09 -0.04 2.15 2.29 3mfxB1 GLN 77 HB3 -0.07 -0.05 -0.13 -0.04 2.02 1.73 3mfxB1 GLN 77 HG2 -0.18 -0.04 -0.03 -0.04 2.40 2.11 3mfxB1 GLN 77 HG3 -0.13 0.10 -0.25 -0.04 2.39 2.07 3mfxB1 GLN 77 HE21 -0.12 -0.12 -0.08 -0.04 6.97 6.61 3mfxB1 GLN 77 HE22 -0.16 0.36 -0.06 -0.04 7.69 7.78 3mfxB1 ALA 78 H -0.01 0.38 -0.08 -0.55 8.40 8.14 3mfxB1 ALA 78 HA -0.01 0.04 0.35 -0.75 4.34 3.97 3mfxB1 ALA 78 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3mfxB1 ARG 79 H -0.01 0.21 -0.56 -0.55 8.46 7.54 3mfxB1 ARG 79 HA -0.13 -0.04 0.36 -0.75 4.34 3.77 3mfxB1 ARG 79 HB2 -0.10 -0.09 0.06 -0.04 1.90 1.73 3mfxB1 ARG 79 HB3 -0.21 0.41 0.12 -0.04 1.80 2.08 3mfxB1 ARG 79 HG2 -0.54 -0.01 -0.04 -0.04 1.67 1.04 3mfxB1 ARG 79 HG3 -1.10 0.02 -0.17 -0.04 1.67 0.38 3mfxB1 ARG 79 HD2 -0.18 -0.04 0.07 -0.04 3.22 3.03 3mfxB1 ARG 79 HD3 -0.14 -0.05 0.01 -0.04 3.22 3.00 3mfxB1 TYR 80 H 0.05 0.48 -0.58 -0.55 8.29 7.69 3mfxB1 TYR 80 HA 0.07 0.16 0.81 -0.75 4.56 4.85 3mfxB1 TYR 80 HB2 0.04 0.04 0.04 -0.04 3.06 3.15 3mfxB1 TYR 80 HB3 0.32 -0.07 0.00 -0.04 2.98 3.19 3mfxB1 TYR 80 HD2 0.07 0.09 -0.10 -0.04 7.15 7.17 3mfxB1 TYR 80 HE2 0.24 -0.05 -0.12 -0.04 6.85 6.87 3mfxB1 ASP 81 H 0.03 0.34 -0.26 -0.55 8.40 7.97 3mfxB1 ASP 81 HA 0.03 0.01 0.35 -0.75 4.63 4.26 3mfxB1 ASP 81 HB2 0.02 -0.07 -0.01 -0.04 2.71 2.61 3mfxB1 ASP 81 HB3 0.01 0.01 0.11 -0.04 2.70 2.80 3mfxB1 ASN 82 H 0.04 0.25 -0.24 -0.55 8.53 8.03 3mfxB1 ASN 82 HA 0.02 0.15 0.77 -0.75 4.76 4.95 3mfxB1 ASN 82 HB2 0.02 0.05 -0.17 -0.04 2.88 2.75 3mfxB1 ASN 82 HB3 0.01 0.12 0.02 -0.04 2.79 2.91 3mfxB1 ASN 82 HD21 0.02 -0.00 -0.17 -0.04 7.03 6.84 3mfxB1 ASN 82 HD22 0.02 0.09 -0.11 -0.04 7.74 7.70 3mfxB1 LEU 83 H -0.09 0.28 0.05 -0.55 8.37 8.07 3mfxB1 LEU 83 HA -0.29 0.07 0.32 -0.75 4.35 3.70 3mfxB1 LEU 83 HB2 -0.56 0.09 0.08 -0.04 1.64 1.21 3mfxB1 LEU 83 HB3 -2.02 0.02 -0.00 -0.04 1.64 -0.40 3mfxB1 LEU 83 HG -0.12 0.02 -0.02 -0.04 1.64 1.48 3mfxB1 LEU 83 HD13 -0.63 0.02 -0.07 -0.04 0.93 0.22 3mfxB1 LEU 83 HD23 -0.22 -0.00 -0.11 -0.04 0.89 0.52 3mfxB1 LEU 84 H -0.05 0.07 -0.32 -0.55 8.37 7.51 3mfxB1 LEU 84 HA 0.02 0.11 0.59 -0.75 4.35 4.32 3mfxB1 LEU 84 HB2 0.03 -0.02 -0.03 -0.04 1.64 1.59 3mfxB1 LEU 84 HB3 0.04 0.02 0.03 -0.04 1.64 1.68 3mfxB1 LEU 84 HG 0.10 -0.03 0.01 -0.04 1.64 1.68 3mfxB1 LEU 84 HD13 0.19 0.01 -0.00 -0.04 0.93 1.09 3mfxB1 LEU 84 HD23 0.12 -0.04 -0.04 -0.04 0.89 0.90 3mfxB1 SER 85 H -0.04 0.37 -0.53 -0.55 8.46 7.71 3mfxB1 SER 85 HA 0.01 0.12 0.39 -0.75 4.49 4.25 3mfxB1 SER 85 HB2 0.02 -0.11 -0.33 -0.04 3.95 3.49 3mfxB1 SER 85 HB3 0.02 -0.08 -0.02 -0.04 3.93 3.80 3mfxB1 HIS 86 H 0.09 0.66 0.16 -0.55 8.41 8.77 3mfxB1 HIS 86 HA 0.02 -0.02 0.38 -0.75 4.63 4.25 3mfxB1 HIS 86 HB2 0.01 0.04 0.20 -0.04 3.26 3.48 3mfxB1 HIS 86 HB3 0.01 -0.09 -0.01 -0.04 3.20 3.07 3mfxB1 HIS 86 HD2 0.04 0.13 -0.19 -0.04 6.97 6.90 3mfxB1 HIS 86 HE1 0.18 0.01 -0.00 -0.04 7.75 7.90 3mfxB1 ASP 87 H 0.25 0.10 0.14 -0.55 8.40 8.34 3mfxB1 ASP 87 HA 0.04 0.11 0.22 -0.75 4.63 4.24 3mfxB1 ASP 87 HB2 0.00 -0.04 0.11 -0.04 2.71 2.73 3mfxB1 ASP 87 HB3 0.01 0.17 0.17 -0.04 2.70 3.00 3mfxB1 GLY 95 HA2 0.03 -0.05 0.25 -0.51 4.01 3.73 3mfxB1 GLY 95 HA3 0.03 -0.09 0.21 -0.51 4.01 3.65 3mfxB1 GLN 96 H 0.09 0.20 0.22 -0.55 8.47 8.44 3mfxB1 GLN 96 HA 0.02 0.19 0.93 -0.75 4.36 4.74 3mfxB1 GLN 96 HB2 0.12 -0.03 0.03 -0.04 2.15 2.23 3mfxB1 GLN 96 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 3mfxB1 GLN 96 HG2 0.04 0.01 -0.08 -0.04 2.40 2.33 3mfxB1 GLN 96 HG3 0.05 -0.05 -0.13 -0.04 2.39 2.22 3mfxB1 GLN 96 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.88 3mfxB1 GLN 96 HE22 0.03 0.02 -0.04 -0.04 7.69 7.65 3mfxB1 PRO 97 HA -0.13 0.12 0.34 -0.51 4.44 4.26 3mfxB1 PRO 97 HB2 -1.04 0.06 -0.01 -0.04 2.28 1.25 3mfxB1 PRO 97 HB3 -0.43 -0.04 0.15 -0.04 2.02 1.66 3mfxB1 PRO 97 HG2 -0.37 0.00 0.08 -0.04 2.03 1.69 3mfxB1 PRO 97 HG3 -0.53 -0.04 0.08 -0.04 2.03 1.50 3mfxB1 PRO 97 HD2 -0.03 -0.00 0.24 -0.04 3.68 3.85 3mfxB1 PRO 97 HD3 -0.08 0.17 0.24 -0.04 3.65 3.94 3mfxB1 VAL 98 H -0.22 0.49 0.19 -0.55 8.24 8.16 3mfxB1 VAL 98 HA -0.84 0.02 0.41 -0.75 4.13 2.96 3mfxB1 VAL 98 HB -0.14 -0.04 -0.03 -0.04 2.12 1.86 3mfxB1 VAL 98 HG13 -0.54 0.00 -0.03 -0.04 0.97 0.37 3mfxB1 VAL 98 HG23 -0.18 0.02 -0.08 -0.04 0.95 0.67 3mfxB1 GLN 99 H 0.41 0.22 0.11 -0.55 8.47 8.66 3mfxB1 GLN 99 HA 0.04 0.08 0.26 -0.75 4.36 3.98 3mfxB1 GLN 99 HB2 0.10 -0.01 0.11 -0.04 2.15 2.30 3mfxB1 GLN 99 HB3 0.16 0.13 0.00 -0.04 2.02 2.27 3mfxB1 GLN 99 HG2 0.16 0.14 -0.21 -0.04 2.40 2.44 3mfxB1 GLN 99 HG3 0.16 -0.04 -0.03 -0.04 2.39 2.44 3mfxB1 GLN 99 HE21 0.19 -0.07 -0.01 -0.04 6.97 7.04 3mfxB1 GLN 99 HE22 0.14 0.14 -0.07 -0.04 7.69 7.87 3mfxB1 HIS 100 H -0.14 0.53 0.35 -0.55 8.41 8.61 3mfxB1 HIS 100 HA 0.09 0.05 0.52 -0.75 4.63 4.54 3mfxB1 HIS 100 HB2 0.08 0.04 0.14 -0.04 3.26 3.49 3mfxB1 HIS 100 HB3 0.15 0.07 -0.02 -0.04 3.20 3.35 3mfxB1 HIS 100 HD2 0.32 -0.06 -0.17 -0.04 6.97 7.02 3mfxB1 HIS 100 HE1 0.14 0.16 -0.23 -0.04 7.75 7.78 3mfxB1 PRO 101 HA 0.08 0.04 0.54 -0.51 4.44 4.58 3mfxB1 PRO 101 HB2 0.06 0.04 0.09 -0.04 2.28 2.43 3mfxB1 PRO 101 HB3 0.06 -0.03 0.13 -0.04 2.02 2.14 3mfxB1 PRO 101 HG2 0.09 0.12 0.03 -0.04 2.03 2.23 3mfxB1 PRO 101 HG3 0.06 -0.02 0.08 -0.04 2.03 2.12 3mfxB1 PRO 101 HD2 0.17 0.10 0.26 -0.04 3.68 4.17 3mfxB1 PRO 101 HD3 0.11 0.10 0.17 -0.04 3.65 3.98 3mfxB1 ALA 102 H 0.07 -0.00 0.11 -0.55 8.40 8.03 3mfxB1 ALA 102 HA 0.14 0.29 -0.09 -0.75 4.34 3.92 3mfxB1 ALA 102 HB3 0.06 -0.03 -0.05 -0.04 1.41 1.35 3mfxB1 GLN 103 H 0.13 0.40 0.24 -0.55 8.47 8.69 3mfxB1 GLN 103 HA 0.03 -0.04 0.55 -0.75 4.36 4.16 3mfxB1 GLN 103 HB2 -0.05 -0.11 0.12 -0.04 2.15 2.06 3mfxB1 GLN 103 HB3 -0.02 0.22 -0.18 -0.04 2.02 2.00 3mfxB1 GLN 103 HG2 0.10 0.18 0.01 -0.04 2.40 2.65 3mfxB1 GLN 103 HG3 -0.03 0.01 -0.25 -0.04 2.39 2.08 3mfxB1 GLN 103 HE21 -0.34 -0.05 -0.06 -0.04 6.97 6.48 3mfxB1 GLN 103 HE22 -0.08 -0.01 -0.09 -0.04 7.69 7.46 3mfxB1 GLU 104 H 0.02 0.07 0.15 -0.55 8.60 8.30 3mfxB1 GLU 104 HA 0.05 0.19 0.58 -0.75 4.29 4.36 3mfxB1 GLU 104 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 3mfxB1 GLU 104 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 3mfxB1 GLU 104 HG2 0.03 0.05 0.06 -0.04 2.34 2.44 3mfxB1 GLU 104 HG3 0.02 -0.03 0.13 -0.04 2.34 2.42 3mfxB1 THR 105 H 0.06 0.68 0.44 -0.55 8.28 8.92 3mfxB1 THR 105 HA -0.03 0.06 0.82 -0.75 4.39 4.48 3mfxB1 THR 105 HB 0.12 -0.02 -0.08 -0.04 4.32 4.30 3mfxB1 THR 105 HG23 0.14 0.01 -0.10 -0.04 1.22 1.22 3mfxB1 THR 106 H 0.44 0.12 0.18 -0.55 8.28 8.47 3mfxB1 THR 106 HA 0.11 0.20 1.09 -0.75 4.39 5.03 3mfxB1 THR 106 HB 0.08 -0.10 0.11 -0.04 4.32 4.37 3mfxB1 THR 106 HG23 0.04 0.03 -0.21 -0.04 1.22 1.04 3mfxB1 LEU 107 H 0.08 0.74 0.35 -0.55 8.37 8.99 3mfxB1 LEU 107 HA 0.10 0.31 0.92 -0.75 4.35 4.93 3mfxB1 LEU 107 HB2 0.08 0.01 0.11 -0.04 1.64 1.80 3mfxB1 LEU 107 HB3 0.12 0.03 -0.06 -0.04 1.64 1.69 3mfxB1 LEU 107 HG 0.12 0.05 -0.09 -0.04 1.64 1.69 3mfxB1 LEU 107 HD13 0.13 0.02 -0.36 -0.04 0.93 0.68 3mfxB1 LEU 107 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.72 3mfxB1 ILE 108 H 0.10 0.89 0.23 -0.55 8.25 8.91 3mfxB1 ILE 108 HA 0.04 0.16 0.94 -0.75 4.18 4.57 3mfxB1 ILE 108 HB -0.04 0.12 -0.11 -0.04 1.89 1.82 3mfxB1 ILE 108 HG12 -0.01 -0.04 -0.55 -0.04 1.49 0.86 3mfxB1 ILE 108 HG13 -0.04 -0.06 -0.26 -0.04 1.21 0.81 3mfxB1 ILE 108 HG23 -0.03 0.03 -0.20 -0.04 0.93 0.68 3mfxB1 ILE 108 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.66 3mfxB1 CYS 109 H 0.05 0.59 0.13 -0.55 8.50 8.73 3mfxB1 CYS 109 HA 0.18 0.24 0.64 -0.75 4.58 4.89 3mfxB1 CYS 109 HB2 0.05 -0.23 0.10 -0.04 2.97 2.85 3mfxB1 CYS 109 HB3 0.09 0.01 0.11 -0.04 2.97 3.14 3mfxB1 ALA 110 H 0.03 0.31 0.18 -0.55 8.40 8.38 3mfxB1 ALA 110 HA -0.09 0.12 0.37 -0.75 4.34 3.99 3mfxB1 ALA 110 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 3mfxB1 SER 111 H 0.02 0.08 -0.35 -0.55 8.46 7.65 3mfxB1 SER 111 HA -0.00 0.11 0.50 -0.75 4.49 4.35 3mfxB1 SER 111 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 3mfxB1 SER 111 HB3 0.02 0.04 0.08 -0.04 3.93 4.02 3mfxB1 GLY 112 H -0.01 0.76 -0.45 -0.55 8.43 8.19 3mfxB1 GLY 112 HA2 -0.02 0.08 0.23 -0.51 4.01 3.79 3mfxB1 GLY 112 HA3 -0.01 0.08 0.55 -0.51 4.01 4.13 3mfxB1 LYS 113 H 0.01 -0.03 -0.36 -0.55 8.42 7.49 3mfxB1 LYS 113 HA 0.01 0.04 0.44 -0.75 4.32 4.06 3mfxB1 LYS 113 HB2 0.02 -0.02 0.01 -0.04 1.87 1.84 3mfxB1 LYS 113 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 3mfxB1 LYS 113 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 3mfxB1 LYS 113 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.39 3mfxB1 LYS 113 HD2 0.02 -0.01 -0.35 -0.04 1.69 1.31 3mfxB1 LYS 113 HD3 0.02 0.06 -0.15 -0.04 1.68 1.57 3mfxB1 LYS 113 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 3mfxB1 LYS 113 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 3mfxB1 ALA 114 H 0.01 0.12 0.23 -0.55 8.40 8.21 3mfxB1 ALA 114 HA 0.03 0.39 1.08 -0.75 4.34 5.09 3mfxB1 ALA 114 HB3 0.01 -0.02 0.06 -0.04 1.41 1.42 3mfxB1 LYS 115 H 0.04 0.56 0.25 -0.55 8.42 8.72 3mfxB1 LYS 115 HA 0.02 0.13 1.05 -0.75 4.32 4.76 3mfxB1 LYS 115 HB2 0.03 0.02 0.03 -0.04 1.87 1.92 3mfxB1 LYS 115 HB3 0.01 -0.01 0.00 -0.04 1.79 1.76 3mfxB1 LYS 115 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.24 3mfxB1 LYS 115 HG3 0.03 0.01 -0.29 -0.04 1.46 1.18 3mfxB1 LYS 115 HD2 0.02 0.21 0.00 -0.04 1.69 1.88 3mfxB1 LYS 115 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 3mfxB1 LYS 115 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 3mfxB1 LYS 115 HE3 0.01 -0.09 -0.06 -0.04 2.99 2.82 3mfxB1 ASP 116 H 0.02 0.13 0.19 -0.55 8.40 8.19 3mfxB1 ASP 116 HA 0.05 0.13 0.83 -0.75 4.63 4.90 3mfxB1 ASP 116 HB2 0.02 -0.06 0.21 -0.04 2.71 2.84 3mfxB1 ASP 116 HB3 0.03 0.05 0.04 -0.04 2.70 2.78 3mfxB1 VAL 117 H 0.06 0.82 0.46 -0.55 8.24 9.03 3mfxB1 VAL 117 HA 0.01 0.04 0.94 -0.75 4.13 4.37 3mfxB1 VAL 117 HB 0.04 0.16 -0.16 -0.04 2.12 2.12 3mfxB1 VAL 117 HG13 0.02 -0.04 -0.39 -0.04 0.97 0.53 3mfxB1 VAL 117 HG23 0.08 0.01 -0.34 -0.04 0.95 0.67 3mfxB1 GLU 118 H 0.08 0.76 0.26 -0.55 8.60 9.16 3mfxB1 GLU 118 HA 0.09 0.04 0.74 -0.75 4.29 4.40 3mfxB1 GLU 118 HB2 0.15 -0.02 0.01 -0.04 2.09 2.18 3mfxB1 GLU 118 HB3 0.16 0.06 0.16 -0.04 1.99 2.33 3mfxB1 GLU 118 HG2 0.08 -0.03 -0.13 -0.04 2.34 2.22 3mfxB1 GLU 118 HG3 0.08 -0.04 -0.21 -0.04 2.34 2.14 3mfxB1 LEU 119 H 0.12 0.54 0.18 -0.55 8.37 8.66 3mfxB1 LEU 119 HA 0.10 0.46 1.00 -0.75 4.35 5.15 3mfxB1 LEU 119 HB2 0.14 -0.07 -0.16 -0.04 1.64 1.52 3mfxB1 LEU 119 HB3 0.19 -0.02 0.02 -0.04 1.64 1.79 3mfxB1 LEU 119 HG 0.13 0.03 -0.50 -0.04 1.64 1.26 3mfxB1 LEU 119 HD13 0.07 0.03 -0.11 -0.04 0.93 0.88 3mfxB1 LEU 119 HD23 0.28 -0.04 -0.20 -0.04 0.89 0.90 3mfxB1 SER 120 H 0.04 0.69 0.29 -0.55 8.46 8.92 3mfxB1 SER 120 HA 0.07 0.24 0.54 -0.75 4.49 4.59 3mfxB1 SER 120 HB2 0.02 -0.02 0.12 -0.04 3.95 4.03 3mfxB1 SER 120 HB3 0.06 -0.19 -0.05 -0.04 3.93 3.71 3mfxB1 ILE 121 H -0.32 0.55 0.28 -0.55 8.25 8.21 3mfxB1 ILE 121 HA -0.17 0.40 0.92 -0.75 4.18 4.58 3mfxB1 ILE 121 HB -0.40 -0.17 -0.01 -0.04 1.89 1.26 3mfxB1 ILE 121 HG12 -0.39 0.09 -0.19 -0.04 1.49 0.95 3mfxB1 ILE 121 HG13 -0.29 -0.03 -0.62 -0.04 1.21 0.23 3mfxB1 ILE 121 HG23 -0.05 -0.00 -0.27 -0.04 0.93 0.57 3mfxB1 ILE 121 HD13 -0.22 -0.02 -0.20 -0.04 0.88 0.40 3mfxB1 SER 122 H -0.05 0.55 0.27 -0.55 8.46 8.68 3mfxB1 SER 122 HA 0.01 0.12 1.02 -0.75 4.49 4.88 3mfxB1 SER 122 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.94 3mfxB1 SER 122 HB3 -0.04 -0.01 -0.00 -0.04 3.93 3.83 3mfxB1 TYR 123 H 0.06 0.16 0.17 -0.55 8.29 8.12 3mfxB1 TYR 123 HA -0.55 0.17 0.92 -0.75 4.56 4.35 3mfxB1 TYR 123 HB2 -0.06 0.32 -0.06 -0.04 3.06 3.22 3mfxB1 TYR 123 HB3 -0.08 -0.07 0.09 -0.04 2.98 2.89 3mfxB1 TYR 123 HD2 -0.62 0.02 -0.06 -0.04 7.15 6.45 3mfxB1 TYR 123 HE2 -0.13 -0.04 -0.06 -0.04 6.85 6.58 3mfxB1 ILE 124 H -0.53 0.28 0.11 -0.55 8.25 7.56 3mfxB1 ILE 124 HA -0.43 0.17 0.90 -0.75 4.18 4.07 3mfxB1 ILE 124 HB -0.26 0.02 0.17 -0.04 1.89 1.78 3mfxB1 ILE 124 HG12 -0.17 0.03 -0.11 -0.04 1.49 1.19 3mfxB1 ILE 124 HG13 -0.19 -0.06 -0.45 -0.04 1.21 0.46 3mfxB1 ILE 124 HG23 -0.19 0.01 -0.05 -0.04 0.93 0.65 3mfxB1 ILE 124 HD13 -0.11 -0.00 -0.09 -0.04 0.88 0.65 3mfxB1 PRO 125 HA -0.43 0.07 0.49 -0.51 4.44 4.07 3mfxB1 PRO 125 HB2 -0.19 -0.02 0.01 -0.04 2.28 2.05 3mfxB1 PRO 125 HB3 -0.35 0.06 0.08 -0.04 2.02 1.77 3mfxB1 PRO 125 HG2 -0.26 -0.01 0.04 -0.04 2.03 1.75 3mfxB1 PRO 125 HG3 -0.25 0.04 0.04 -0.04 2.03 1.82 3mfxB1 PRO 125 HD2 -0.43 0.11 0.23 -0.04 3.68 3.54 3mfxB1 PRO 125 HD3 -1.00 0.20 -0.08 -0.04 3.65 2.73 3mfxB1 GLY 126 H -0.11 0.30 0.18 -0.55 8.43 8.25 3mfxB1 GLY 126 HA2 -0.22 0.01 0.27 -0.51 4.01 3.56 3mfxB1 GLY 126 HA3 -0.15 0.16 0.47 -0.51 4.01 3.98 3mfxB1 HIS 127 H -0.19 0.13 0.12 -0.55 8.41 7.92 3mfxB1 HIS 127 HA 0.00 0.09 0.46 -0.75 4.63 4.43 3mfxB1 HIS 127 HB2 -0.02 -0.04 0.12 -0.04 3.26 3.28 3mfxB1 HIS 127 HB3 0.00 0.03 0.07 -0.04 3.20 3.26 3mfxB1 HIS 127 HD2 0.00 0.04 0.04 -0.04 6.97 7.01 3mfxB1 HIS 127 HE1 -0.02 0.00 0.03 -0.04 7.75 7.71 3mfxB1 GLU 128 H 0.03 0.03 -0.39 -0.55 8.60 7.73 3mfxB1 GLU 128 HA 0.07 0.19 0.79 -0.75 4.29 4.58 3mfxB1 GLU 128 HB2 0.02 -0.06 0.11 -0.04 2.09 2.13 3mfxB1 GLU 128 HB3 0.04 0.04 0.09 -0.04 1.99 2.12 3mfxB1 GLU 128 HG2 0.06 0.10 -0.04 -0.04 2.34 2.42 3mfxB1 GLU 128 HG3 0.07 -0.11 -0.23 -0.04 2.34 2.02 3mfxB1 PRO 129 HA -0.10 0.32 0.24 -0.51 4.44 4.39 3mfxB1 PRO 129 HB2 0.19 0.07 0.03 -0.04 2.28 2.53 3mfxB1 PRO 129 HB3 0.13 -0.03 0.09 -0.04 2.02 2.17 3mfxB1 PRO 129 HG2 0.18 -0.10 0.07 -0.04 2.03 2.14 3mfxB1 PRO 129 HG3 0.15 0.04 0.06 -0.04 2.03 2.24 3mfxB1 PRO 129 HD2 0.09 0.06 0.09 -0.04 3.68 3.87 3mfxB1 PRO 129 HD3 0.07 0.35 -0.18 -0.04 3.65 3.85 3mfxB1 PHE 131 HA -0.04 0.12 0.47 -0.75 4.62 4.41 3mfxB1 PHE 131 HB2 -0.24 -0.05 0.08 -0.04 3.15 2.90 3mfxB1 PHE 131 HB3 -0.26 0.00 -0.01 -0.04 3.06 2.75 3mfxB1 PHE 131 HD2 -0.07 0.10 -0.32 -0.04 7.28 6.95 3mfxB1 PHE 131 HE2 -0.09 0.06 -0.14 -0.04 7.38 7.17 3mfxB1 PHE 131 HZ -0.20 -0.02 -0.21 -0.04 7.32 6.85 3mfxB1 VAL 132 H -0.05 0.48 0.27 -0.55 8.24 8.39 3mfxB1 VAL 132 HA -0.07 0.39 0.99 -0.75 4.13 4.70 3mfxB1 VAL 132 HB -0.05 -0.11 0.10 -0.04 2.12 2.02 3mfxB1 VAL 132 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 3mfxB1 VAL 132 HG23 -0.06 -0.01 -0.12 -0.04 0.95 0.72 3mfxB1 VAL 134 HA -0.01 0.17 0.25 -0.75 4.13 3.79 3mfxB1 VAL 134 HB 0.00 -0.07 0.06 -0.04 2.12 2.07 3mfxB1 VAL 134 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3mfxB1 VAL 134 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.64 3mfxB1 HIS 136 HA 0.01 -0.14 0.33 -0.75 4.63 4.08 3mfxB1 HIS 136 HB2 0.02 0.01 0.00 -0.04 3.26 3.25 3mfxB1 HIS 136 HB3 0.02 -0.05 0.17 -0.04 3.20 3.30 3mfxB1 HIS 136 HD2 0.02 -0.05 -0.12 -0.04 6.97 6.78 3mfxB1 HIS 136 HE1 0.01 -0.03 0.01 -0.04 7.75 7.69 3mfxB1 ASP 137 H -0.15 0.05 0.15 -0.55 8.40 7.89 3mfxB1 ASP 137 HA -0.08 0.09 0.57 -0.75 4.63 4.46 3mfxB1 ASP 137 HB2 -0.06 0.00 0.13 -0.04 2.71 2.74 3mfxB1 ASP 137 HB3 -0.12 -0.03 0.14 -0.04 2.70 2.65 3mfxB1 LEU 138 H -0.06 0.52 0.31 -0.55 8.37 8.60 3mfxB1 LEU 138 HA -0.10 0.18 0.62 -0.75 4.35 4.29 3mfxB1 LEU 138 HB2 -0.01 0.10 0.01 -0.04 1.64 1.70 3mfxB1 LEU 138 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.55 3mfxB1 LEU 138 HG -0.00 0.09 -0.19 -0.04 1.64 1.49 3mfxB1 LEU 138 HD13 0.03 -0.02 -0.20 -0.04 0.93 0.70 3mfxB1 LEU 138 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72