============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 13 0.840 -20.650 58.255 -1.673 -99.200 -91.000 PHE 31 1.000 -23.690 76.060 -21.131 -99.200 -91.000 TYR 32 0.840 -25.161 67.965 -17.275 -99.200 -91.000 TYR 37 0.840 -32.871 66.976 -9.505 -99.200 -91.000 HIS 42 0.900 -23.154 66.770 -0.821 -99.200 -91.000 TYR 45 0.840 -15.015 68.000 -2.567 -99.200 -91.000 PHE 50 1.000 -15.616 55.683 2.033 -99.200 -91.000 HIS 54 0.900 -9.629 52.641 3.190 -99.200 -91.000 TYR 55 0.840 -3.159 56.838 0.269 -99.200 -91.000 PHE 56 1.000 -3.890 61.246 2.125 -99.200 -91.000 TRP 62 1.040 -6.411 66.733 7.490 -99.200 -91.000 TRP6 62 1.020 -7.104 64.651 6.626 -99.200 -91.000 TYR 63 0.840 -10.043 65.810 2.369 -99.200 -91.000 PHE 78 1.000 -8.742 67.617 -2.951 -99.200 -91.000 TYR 82 0.840 -12.022 73.861 -2.820 -99.200 -91.000 HIS 86 0.900 -16.962 71.972 -1.459 -99.200 -91.000 TYR 90 0.840 -22.101 78.439 -2.062 -99.200 -91.000 PHE 103 1.000 -19.275 64.137 -12.555 -99.200 -91.000 TRP 112 1.040 -2.085 58.986 -6.773 -99.200 -91.000 TRP6 112 1.020 -2.248 59.589 -4.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mfnD1 LEU 7 HA 0.06 -0.12 0.20 -0.75 4.35 3.74 3mfnD1 LEU 7 HB2 0.17 0.03 0.01 -0.04 1.64 1.81 3mfnD1 LEU 7 HB3 0.16 0.01 -0.16 -0.04 1.64 1.60 3mfnD1 LEU 7 HG 0.10 -0.11 -0.05 -0.04 1.64 1.53 3mfnD1 LEU 7 HD13 0.08 0.01 0.00 -0.04 0.93 0.98 3mfnD1 LEU 7 HD23 0.32 0.01 -0.06 -0.04 0.89 1.12 3mfnD1 SER 8 H -0.01 0.01 0.14 -0.55 8.46 8.05 3mfnD1 SER 8 HA 0.07 0.29 0.57 -0.75 4.49 4.68 3mfnD1 SER 8 HB2 0.00 0.07 0.08 -0.04 3.95 4.06 3mfnD1 SER 8 HB3 0.01 0.09 -0.04 -0.04 3.93 3.95 3mfnD1 ALA 9 H -0.01 0.22 0.15 -0.55 8.40 8.21 3mfnD1 ALA 9 HA -0.21 0.15 0.30 -0.75 4.34 3.83 3mfnD1 ALA 9 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 3mfnD1 GLN 10 H -0.09 0.08 -0.08 -0.55 8.47 7.83 3mfnD1 GLN 10 HA -0.11 0.14 0.36 -0.75 4.36 4.00 3mfnD1 GLN 10 HB2 -0.06 0.05 0.09 -0.04 2.15 2.18 3mfnD1 GLN 10 HB3 -0.05 -0.02 0.06 -0.04 2.02 1.96 3mfnD1 GLN 10 HG2 -0.05 -0.05 0.00 -0.04 2.40 2.26 3mfnD1 GLN 10 HG3 -0.05 0.07 0.02 -0.04 2.39 2.39 3mfnD1 GLN 10 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.90 3mfnD1 GLN 10 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 3mfnD1 GLU 11 H -0.08 0.02 -0.21 -0.55 8.60 7.79 3mfnD1 GLU 11 HA -0.02 0.05 0.40 -0.75 4.29 3.97 3mfnD1 GLU 11 HB2 -0.03 -0.29 0.19 -0.04 2.09 1.92 3mfnD1 GLU 11 HB3 0.02 0.09 0.03 -0.04 1.99 2.08 3mfnD1 GLU 11 HG2 0.00 0.05 0.04 -0.04 2.34 2.40 3mfnD1 GLU 11 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.27 3mfnD1 ALA 12 H -0.25 0.76 -0.09 -0.55 8.40 8.28 3mfnD1 ALA 12 HA -0.19 -0.01 0.43 -0.75 4.34 3.81 3mfnD1 ALA 12 HB3 -0.78 0.08 0.01 -0.04 1.41 0.67 3mfnD1 VAL 13 H -0.20 0.39 -0.20 -0.55 8.24 7.67 3mfnD1 VAL 13 HA -0.11 0.03 0.57 -0.75 4.13 3.86 3mfnD1 VAL 13 HB -0.11 0.12 0.19 -0.04 2.12 2.28 3mfnD1 VAL 13 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 3mfnD1 VAL 13 HG23 -0.11 0.01 0.01 -0.04 0.95 0.81 3mfnD1 ILE 14 H -0.05 0.60 0.01 -0.55 8.25 8.26 3mfnD1 ILE 14 HA 0.01 0.00 0.46 -0.75 4.18 3.89 3mfnD1 ILE 14 HB 0.01 0.20 0.23 -0.04 1.89 2.29 3mfnD1 ILE 14 HG12 -0.02 -0.02 0.05 -0.04 1.49 1.46 3mfnD1 ILE 14 HG13 -0.02 -0.04 -0.11 -0.04 1.21 1.00 3mfnD1 ILE 14 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 3mfnD1 ILE 14 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 3mfnD1 GLU 15 H 0.07 0.62 -0.13 -0.55 8.60 8.61 3mfnD1 GLU 15 HA 0.15 0.01 0.41 -0.75 4.29 4.10 3mfnD1 GLU 15 HB2 0.28 0.11 0.12 -0.04 2.09 2.56 3mfnD1 GLU 15 HB3 0.60 0.08 0.10 -0.04 1.99 2.73 3mfnD1 GLU 15 HG2 0.32 0.01 -0.02 -0.04 2.34 2.61 3mfnD1 GLU 15 HG3 0.40 -0.04 -0.05 -0.04 2.34 2.61 3mfnD1 ALA 16 H 0.12 0.64 -0.07 -0.55 8.40 8.54 3mfnD1 ALA 16 HA 0.26 -0.03 0.48 -0.75 4.34 4.29 3mfnD1 ALA 16 HB3 0.01 0.03 0.17 -0.04 1.41 1.57 3mfnD1 LYS 17 H 0.07 0.61 -0.22 -0.55 8.42 8.33 3mfnD1 LYS 17 HA 0.05 -0.05 0.43 -0.75 4.32 4.00 3mfnD1 LYS 17 HB2 0.04 0.15 0.16 -0.04 1.87 2.17 3mfnD1 LYS 17 HB3 0.04 -0.08 0.04 -0.04 1.79 1.74 3mfnD1 LYS 17 HG2 0.03 -0.09 0.03 -0.04 1.46 1.38 3mfnD1 LYS 17 HG3 0.02 0.17 0.06 -0.04 1.46 1.68 3mfnD1 LYS 17 HD2 0.01 0.01 -0.13 -0.04 1.69 1.53 3mfnD1 LYS 17 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3mfnD1 LYS 17 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3mfnD1 LYS 17 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 3mfnD1 ARG 18 H 0.09 0.55 -0.20 -0.55 8.46 8.35 3mfnD1 ARG 18 HA 0.02 -0.02 0.52 -0.75 4.34 4.11 3mfnD1 ARG 18 HB2 0.04 0.16 0.23 -0.04 1.90 2.28 3mfnD1 ARG 18 HB3 -0.06 0.01 0.06 -0.04 1.80 1.77 3mfnD1 ARG 18 HG2 -0.05 -0.03 0.01 -0.04 1.67 1.56 3mfnD1 ARG 18 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.64 3mfnD1 ARG 18 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3mfnD1 ARG 18 HD3 0.01 0.02 -0.04 -0.04 3.22 3.18 3mfnD1 TYR 19 H 0.26 0.52 -0.08 -0.55 8.29 8.43 3mfnD1 TYR 19 HA 0.02 -0.00 0.41 -0.75 4.56 4.23 3mfnD1 TYR 19 HB2 0.03 0.19 0.26 -0.04 3.06 3.51 3mfnD1 TYR 19 HB3 -0.00 0.09 -0.00 -0.04 2.98 3.02 3mfnD1 TYR 19 HD2 0.05 0.13 -0.02 -0.04 7.15 7.27 3mfnD1 TYR 19 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.71 3mfnD1 LEU 20 H 0.11 0.46 -0.13 -0.55 8.37 8.27 3mfnD1 LEU 20 HA -0.09 -0.02 0.36 -0.75 4.35 3.85 3mfnD1 LEU 20 HB2 0.02 0.12 0.18 -0.04 1.64 1.91 3mfnD1 LEU 20 HB3 0.02 0.06 0.11 -0.04 1.64 1.79 3mfnD1 LEU 20 HG -0.07 -0.02 0.01 -0.04 1.64 1.52 3mfnD1 LEU 20 HD13 -0.37 0.01 0.07 -0.04 0.93 0.60 3mfnD1 LEU 20 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.71 3mfnD1 ASN 21 H 0.05 0.67 -0.10 -0.55 8.53 8.60 3mfnD1 ASN 21 HA 0.08 -0.04 0.40 -0.75 4.76 4.44 3mfnD1 ASN 21 HB2 0.03 0.12 0.18 -0.04 2.88 3.17 3mfnD1 ASN 21 HB3 0.03 -0.06 0.01 -0.04 2.79 2.74 3mfnD1 ASN 21 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.95 3mfnD1 ASN 21 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 3mfnD1 ASN 22 H 0.02 0.79 -0.06 -0.55 8.53 8.74 3mfnD1 ASN 22 HA 0.02 -0.02 0.59 -0.75 4.76 4.59 3mfnD1 ASN 22 HB2 -0.01 0.12 0.18 -0.04 2.88 3.12 3mfnD1 ASN 22 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 3mfnD1 ASN 22 HD21 -0.11 -0.04 -0.04 -0.04 7.03 6.80 3mfnD1 ASN 22 HD22 -0.16 -0.01 -0.04 -0.04 7.74 7.49 3mfnD1 ALA 23 H 0.08 0.65 -0.11 -0.55 8.40 8.48 3mfnD1 ALA 23 HA 0.12 0.03 0.55 -0.75 4.34 4.29 3mfnD1 ALA 23 HB3 0.14 0.01 0.15 -0.04 1.41 1.68 3mfnD1 LYS 24 H 0.21 0.51 -0.02 -0.55 8.42 8.57 3mfnD1 LYS 24 HA 0.13 -0.01 0.47 -0.75 4.32 4.16 3mfnD1 LYS 24 HB2 0.12 0.12 0.15 -0.04 1.87 2.22 3mfnD1 LYS 24 HB3 0.10 -0.07 0.04 -0.04 1.79 1.81 3mfnD1 LYS 24 HG2 0.45 -0.05 0.03 -0.04 1.46 1.84 3mfnD1 LYS 24 HG3 0.32 0.23 0.07 -0.04 1.46 2.04 3mfnD1 LYS 24 HD2 0.13 0.01 -0.01 -0.04 1.69 1.77 3mfnD1 LYS 24 HD3 0.15 -0.04 -0.01 -0.04 1.68 1.74 3mfnD1 LYS 24 HE2 0.46 -0.02 -0.03 -0.04 2.99 3.35 3mfnD1 LYS 24 HE3 0.17 0.00 -0.09 -0.04 2.99 3.03 3mfnD1 ASP 25 H 0.06 0.59 -0.13 -0.55 8.40 8.37 3mfnD1 ASP 25 HA 0.02 -0.03 0.43 -0.75 4.63 4.29 3mfnD1 ASP 25 HB2 0.03 0.16 0.25 -0.04 2.71 3.10 3mfnD1 ASP 25 HB3 0.01 -0.04 0.01 -0.04 2.70 2.63 3mfnD1 ILE 26 H 0.04 0.61 -0.10 -0.55 8.25 8.24 3mfnD1 ILE 26 HA -0.04 -0.04 0.40 -0.75 4.18 3.75 3mfnD1 ILE 26 HB 0.06 0.18 0.25 -0.04 1.89 2.34 3mfnD1 ILE 26 HG12 0.05 -0.08 0.05 -0.04 1.49 1.48 3mfnD1 ILE 26 HG13 0.03 0.04 0.11 -0.04 1.21 1.36 3mfnD1 ILE 26 HG23 0.10 0.00 -0.06 -0.04 0.93 0.93 3mfnD1 ILE 26 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.88 3mfnD1 LEU 27 H -0.04 0.51 -0.19 -0.55 8.37 8.11 3mfnD1 LEU 27 HA -0.22 -0.01 0.37 -0.75 4.35 3.75 3mfnD1 LEU 27 HB2 -0.19 0.13 0.22 -0.04 1.64 1.76 3mfnD1 LEU 27 HB3 -0.61 -0.11 -0.01 -0.04 1.64 0.87 3mfnD1 LEU 27 HG -0.17 0.19 0.04 -0.04 1.64 1.66 3mfnD1 LEU 27 HD13 -0.58 -0.03 -0.07 -0.04 0.93 0.20 3mfnD1 LEU 27 HD23 -0.77 -0.01 -0.07 -0.04 0.89 -0.01 3mfnD1 ARG 28 H -0.01 0.69 0.08 -0.55 8.46 8.66 3mfnD1 ARG 28 HA 0.09 -0.06 0.39 -0.75 4.34 4.01 3mfnD1 ARG 28 HB2 0.03 -0.03 0.12 -0.04 1.90 1.98 3mfnD1 ARG 28 HB3 0.01 0.09 0.14 -0.04 1.80 2.00 3mfnD1 ARG 28 HG2 0.02 0.02 -0.09 -0.04 1.67 1.58 3mfnD1 ARG 28 HG3 0.03 -0.06 0.05 -0.04 1.67 1.64 3mfnD1 ARG 28 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3mfnD1 ARG 28 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3mfnD1 ASP 29 H -0.03 0.63 -0.23 -0.55 8.40 8.22 3mfnD1 ASP 29 HA -0.02 0.06 0.48 -0.75 4.63 4.39 3mfnD1 ASP 29 HB2 -0.07 0.10 0.11 -0.04 2.71 2.81 3mfnD1 ASP 29 HB3 -0.07 -0.06 0.00 -0.04 2.70 2.53 3mfnD1 LYS 30 H -0.11 0.68 0.12 -0.55 8.42 8.55 3mfnD1 LYS 30 HA -0.15 0.15 0.91 -0.75 4.32 4.48 3mfnD1 LYS 30 HB2 -0.60 0.12 0.10 -0.04 1.87 1.45 3mfnD1 LYS 30 HB3 -1.12 -0.07 0.12 -0.04 1.79 0.68 3mfnD1 LYS 30 HG2 -0.35 -0.02 0.00 -0.04 1.46 1.05 3mfnD1 LYS 30 HG3 -0.24 -0.01 -0.36 -0.04 1.46 0.81 3mfnD1 LYS 30 HD2 -0.88 -0.01 -0.01 -0.04 1.69 0.75 3mfnD1 LYS 30 HD3 -0.25 -0.03 -0.03 -0.04 1.68 1.34 3mfnD1 LYS 30 HE2 -0.19 0.00 -0.04 -0.04 2.99 2.72 3mfnD1 LYS 30 HE3 -0.21 0.02 0.00 -0.04 2.99 2.76 3mfnD1 GLY 31 H -0.02 0.53 0.15 -0.55 8.43 8.54 3mfnD1 GLY 31 HA2 0.09 0.03 0.37 -0.51 4.01 3.99 3mfnD1 GLY 31 HA3 0.04 0.03 0.37 -0.51 4.01 3.94 3mfnD1 GLY 32 H 0.09 0.22 -0.28 -0.55 8.43 7.91 3mfnD1 GLY 32 HA2 0.06 0.09 0.23 -0.51 4.01 3.89 3mfnD1 GLY 32 HA3 0.09 0.04 0.41 -0.51 4.01 4.04 3mfnD1 LYS 33 H 0.14 0.13 -0.06 -0.55 8.42 8.07 3mfnD1 LYS 33 HA -0.10 0.18 0.38 -0.75 4.32 4.02 3mfnD1 LYS 33 HB2 -0.05 0.03 -0.00 -0.04 1.87 1.81 3mfnD1 LYS 33 HB3 -0.07 0.01 0.05 -0.04 1.79 1.73 3mfnD1 LYS 33 HG2 -0.33 -0.03 -0.28 -0.04 1.46 0.78 3mfnD1 LYS 33 HG3 -1.06 -0.01 -0.25 -0.04 1.46 0.10 3mfnD1 LYS 33 HD2 -0.15 0.01 -0.12 -0.04 1.69 1.39 3mfnD1 LYS 33 HD3 -0.28 -0.10 -0.14 -0.04 1.68 1.13 3mfnD1 LYS 33 HE2 -0.26 -0.03 -0.10 -0.04 2.99 2.56 3mfnD1 LYS 33 HE3 -0.09 0.06 -0.08 -0.04 2.99 2.84 3mfnD1 GLU 34 H -0.00 0.78 0.46 -0.55 8.60 9.29 3mfnD1 GLU 34 HA -0.01 0.09 0.67 -0.75 4.29 4.28 3mfnD1 GLU 34 HB2 0.03 0.02 0.14 -0.04 2.09 2.24 3mfnD1 GLU 34 HB3 0.02 -0.04 0.09 -0.04 1.99 2.01 3mfnD1 GLU 34 HG2 0.02 0.07 -0.17 -0.04 2.34 2.22 3mfnD1 GLU 34 HG3 0.03 0.22 -0.13 -0.04 2.34 2.43 3mfnD1 ASP 35 H -0.00 0.18 0.11 -0.55 8.40 8.14 3mfnD1 ASP 35 HA 0.02 0.04 0.35 -0.75 4.63 4.28 3mfnD1 ASP 35 HB2 0.09 0.15 -0.25 -0.04 2.71 2.65 3mfnD1 ASP 35 HB3 0.10 0.01 0.23 -0.04 2.70 3.00 3mfnD1 GLY 36 H -0.09 0.06 -0.30 -0.55 8.43 7.55 3mfnD1 GLY 36 HA2 -0.25 -0.04 0.27 -0.51 4.01 3.48 3mfnD1 GLY 36 HA3 -0.26 0.13 0.45 -0.51 4.01 3.82 3mfnD1 PHE 37 H 0.07 0.57 -0.29 -0.55 8.34 8.14 3mfnD1 PHE 37 HA -0.14 0.12 1.06 -0.75 4.62 4.91 3mfnD1 PHE 37 HB2 -0.04 0.08 0.01 -0.04 3.15 3.15 3mfnD1 PHE 37 HB3 -0.01 0.07 -0.07 -0.04 3.06 3.01 3mfnD1 PHE 37 HD2 -0.03 0.10 -0.13 -0.04 7.28 7.19 3mfnD1 PHE 37 HE2 -0.02 -0.00 0.02 -0.04 7.38 7.34 3mfnD1 PHE 37 HZ -0.02 -0.02 0.01 -0.04 7.32 7.25 3mfnD1 TYR 38 H 0.06 0.74 0.26 -0.55 8.29 8.80 3mfnD1 TYR 38 HA 0.05 -0.01 0.42 -0.75 4.56 4.26 3mfnD1 TYR 38 HB2 0.04 -0.02 0.17 -0.04 3.06 3.20 3mfnD1 TYR 38 HB3 0.05 0.12 -0.02 -0.04 2.98 3.08 3mfnD1 TYR 38 HD2 -0.02 -0.03 -0.15 -0.04 7.15 6.91 3mfnD1 TYR 38 HE2 -0.09 0.01 -0.16 -0.04 6.85 6.56 3mfnD1 GLN 39 H 0.14 0.50 0.12 -0.55 8.47 8.68 3mfnD1 GLN 39 HA 0.09 0.03 0.28 -0.75 4.36 4.00 3mfnD1 GLN 39 HB2 0.07 0.05 0.17 -0.04 2.15 2.41 3mfnD1 GLN 39 HB3 0.05 -0.08 0.12 -0.04 2.02 2.06 3mfnD1 GLN 39 HG2 0.06 0.16 0.23 -0.04 2.40 2.81 3mfnD1 GLN 39 HG3 0.04 -0.07 0.09 -0.04 2.39 2.40 3mfnD1 GLN 39 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 3mfnD1 GLN 39 HE22 0.03 0.01 0.07 -0.04 7.69 7.75 3mfnD1 ASP 40 H 0.15 0.55 -0.06 -0.55 8.40 8.49 3mfnD1 ASP 40 HA 0.07 0.09 0.74 -0.75 4.63 4.78 3mfnD1 ASP 40 HB2 0.15 0.04 0.03 -0.04 2.71 2.88 3mfnD1 ASP 40 HB3 0.24 0.04 0.23 -0.04 2.70 3.16 3mfnD1 SER 41 H 0.03 0.29 0.19 -0.55 8.46 8.42 3mfnD1 SER 41 HA 0.03 0.13 0.32 -0.75 4.49 4.23 3mfnD1 SER 41 HB2 -0.01 0.13 0.23 -0.04 3.95 4.25 3mfnD1 SER 41 HB3 0.01 0.04 0.18 -0.04 3.93 4.12 3mfnD1 LYS 42 H -0.07 0.05 -0.24 -0.55 8.42 7.61 3mfnD1 LYS 42 HA -0.16 0.09 0.35 -0.75 4.32 3.84 3mfnD1 LYS 42 HB2 -0.20 -0.00 0.08 -0.04 1.87 1.71 3mfnD1 LYS 42 HB3 -0.34 -0.03 0.06 -0.04 1.79 1.44 3mfnD1 LYS 42 HG2 -0.89 0.05 -0.30 -0.04 1.46 0.29 3mfnD1 LYS 42 HG3 -0.31 0.01 0.01 -0.04 1.46 1.13 3mfnD1 LYS 42 HD2 -0.21 -0.02 -0.00 -0.04 1.69 1.42 3mfnD1 LYS 42 HD3 -0.51 0.00 -0.03 -0.04 1.68 1.10 3mfnD1 LYS 42 HE2 -0.32 0.02 -0.05 -0.04 2.99 2.59 3mfnD1 LYS 42 HE3 -0.16 -0.00 -0.02 -0.04 2.99 2.77 3mfnD1 TYR 43 H -0.02 0.23 -0.23 -0.55 8.29 7.73 3mfnD1 TYR 43 HA 0.00 0.13 0.52 -0.75 4.56 4.45 3mfnD1 TYR 43 HB2 -0.00 0.12 -0.08 -0.04 3.06 3.06 3mfnD1 TYR 43 HB3 -0.02 -0.03 -0.14 -0.04 2.98 2.75 3mfnD1 TYR 43 HD2 0.01 0.06 -0.00 -0.04 7.15 7.17 3mfnD1 TYR 43 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 3mfnD1 VAL 44 H 0.06 0.32 -0.14 -0.55 8.24 7.93 3mfnD1 VAL 44 HA -0.03 -0.04 0.44 -0.75 4.13 3.75 3mfnD1 VAL 44 HB 0.03 0.12 -0.04 -0.04 2.12 2.20 3mfnD1 VAL 44 HG13 0.04 -0.04 -0.58 -0.04 0.97 0.35 3mfnD1 VAL 44 HG23 0.08 0.02 -0.13 -0.04 0.95 0.88 3mfnD1 LYS 45 H -0.02 0.57 -0.22 -0.55 8.42 8.20 3mfnD1 LYS 45 HA 0.01 0.04 0.22 -0.75 4.32 3.84 3mfnD1 LYS 45 HB2 -0.07 0.13 0.15 -0.04 1.87 2.03 3mfnD1 LYS 45 HB3 -0.05 0.01 0.16 -0.04 1.79 1.87 3mfnD1 LYS 45 HG2 -0.07 0.03 -0.27 -0.04 1.46 1.11 3mfnD1 LYS 45 HG3 -0.05 -0.04 -0.03 -0.04 1.46 1.29 3mfnD1 LYS 45 HD2 -0.11 -0.07 -0.03 -0.04 1.69 1.44 3mfnD1 LYS 45 HD3 -0.14 0.04 -0.00 -0.04 1.68 1.54 3mfnD1 LYS 45 HE2 -0.13 0.05 -0.41 -0.04 2.99 2.46 3mfnD1 LYS 45 HE3 -0.10 -0.09 -0.17 -0.04 2.99 2.59 3mfnD1 ALA 47 HA 0.14 -0.17 0.41 -0.75 4.34 3.96 3mfnD1 ALA 47 HB3 0.10 -0.02 0.10 -0.04 1.41 1.55 3mfnD1 GLY 48 H 0.11 0.87 -0.43 -0.55 8.43 8.44 3mfnD1 GLY 48 HA2 0.18 -0.17 0.52 -0.51 4.01 4.03 3mfnD1 GLY 48 HA3 0.11 0.32 0.39 -0.51 4.01 4.32 3mfnD1 HIS 49 H 0.20 0.73 0.30 -0.55 8.41 9.10 3mfnD1 HIS 49 HA 0.15 0.02 0.44 -0.75 4.63 4.50 3mfnD1 HIS 49 HB2 0.07 0.12 0.16 -0.04 3.26 3.57 3mfnD1 HIS 49 HB3 0.08 0.03 0.05 -0.04 3.20 3.31 3mfnD1 HIS 49 HD2 0.15 0.03 0.03 -0.04 6.97 7.13 3mfnD1 HIS 49 HE1 0.09 -0.03 -0.06 -0.04 7.75 7.71 3mfnD1 THR 50 H 0.18 0.25 -0.21 -0.55 8.28 7.95 3mfnD1 THR 50 HA 0.13 0.02 0.43 -0.75 4.39 4.22 3mfnD1 THR 50 HB 0.14 0.10 0.13 -0.04 4.32 4.65 3mfnD1 THR 50 HG23 0.17 -0.01 -0.04 -0.04 1.22 1.31 3mfnD1 ALA 51 H 0.06 0.67 -0.07 -0.55 8.40 8.51 3mfnD1 ALA 51 HA -0.06 -0.04 0.25 -0.75 4.34 3.74 3mfnD1 ALA 51 HB3 -0.33 0.02 0.10 -0.04 1.41 1.16 3mfnD1 TYR 52 H 0.12 0.71 -0.12 -0.55 8.29 8.44 3mfnD1 TYR 52 HA -0.05 -0.06 0.44 -0.75 4.56 4.14 3mfnD1 TYR 52 HB2 0.03 0.14 0.02 -0.04 3.06 3.21 3mfnD1 TYR 52 HB3 -0.03 0.13 0.05 -0.04 2.98 3.10 3mfnD1 TYR 52 HD2 -0.02 0.03 -0.06 -0.04 7.15 7.06 3mfnD1 TYR 52 HE2 -0.24 0.00 -0.05 -0.04 6.85 6.52 3mfnD1 SER 53 H -0.08 0.54 -0.32 -0.55 8.46 8.05 3mfnD1 SER 53 HA -0.24 -0.01 0.37 -0.75 4.49 3.85 3mfnD1 SER 53 HB2 -0.19 0.18 0.21 -0.04 3.95 4.11 3mfnD1 SER 53 HB3 -0.35 -0.10 0.04 -0.04 3.93 3.48 3mfnD1 GLY 54 H -0.16 0.51 -0.23 -0.55 8.43 8.01 3mfnD1 GLY 54 HA2 -0.32 -0.03 0.57 -0.51 4.01 3.71 3mfnD1 GLY 54 HA3 -0.04 0.12 0.40 -0.51 4.01 3.98 3mfnD1 VAL 55 H -0.12 0.51 -0.05 -0.55 8.24 8.02 3mfnD1 VAL 55 HA -0.02 -0.01 0.50 -0.75 4.13 3.85 3mfnD1 VAL 55 HB -0.17 0.17 0.21 -0.04 2.12 2.28 3mfnD1 VAL 55 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.90 3mfnD1 VAL 55 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 3mfnD1 LEU 56 H -0.33 0.67 -0.06 -0.55 8.37 8.10 3mfnD1 LEU 56 HA -0.22 -0.01 0.45 -0.75 4.35 3.81 3mfnD1 LEU 56 HB2 -0.22 0.12 0.13 -0.04 1.64 1.63 3mfnD1 LEU 56 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.54 3mfnD1 LEU 56 HG -1.02 0.16 0.02 -0.04 1.64 0.76 3mfnD1 LEU 56 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.79 3mfnD1 LEU 56 HD23 -0.99 -0.03 -0.03 -0.04 0.89 -0.20 3mfnD1 PHE 57 H -0.02 0.54 -0.19 -0.55 8.34 8.11 3mfnD1 PHE 57 HA 0.00 0.00 0.51 -0.75 4.62 4.37 3mfnD1 PHE 57 HB2 -0.23 0.06 0.11 -0.04 3.15 3.05 3mfnD1 PHE 57 HB3 -0.16 0.00 0.15 -0.04 3.06 3.02 3mfnD1 PHE 57 HD2 0.06 -0.02 0.01 -0.04 7.28 7.29 3mfnD1 PHE 57 HE2 0.09 -0.02 -0.01 -0.04 7.38 7.40 3mfnD1 PHE 57 HZ 0.07 -0.01 -0.04 -0.04 7.32 7.31 3mfnD1 ALA 58 H -0.02 0.58 -0.09 -0.55 8.40 8.33 3mfnD1 ALA 58 HA -0.22 0.01 0.37 -0.75 4.34 3.75 3mfnD1 ALA 58 HB3 -0.00 0.03 0.16 -0.04 1.41 1.55 3mfnD1 LEU 59 H 0.08 0.59 -0.06 -0.55 8.37 8.43 3mfnD1 LEU 59 HA 0.19 0.01 0.30 -0.75 4.35 4.09 3mfnD1 LEU 59 HB2 0.23 0.07 0.12 -0.04 1.64 2.02 3mfnD1 LEU 59 HB3 0.49 -0.03 -0.04 -0.04 1.64 2.02 3mfnD1 LEU 59 HG 0.07 0.15 0.05 -0.04 1.64 1.87 3mfnD1 LEU 59 HD13 -0.24 -0.02 -0.06 -0.04 0.93 0.57 3mfnD1 LEU 59 HD23 0.23 -0.01 -0.03 -0.04 0.89 1.04 3mfnD1 ASP 60 H 0.28 0.71 -0.10 -0.55 8.40 8.73 3mfnD1 ASP 60 HA 0.43 0.02 0.36 -0.75 4.63 4.69 3mfnD1 ASP 60 HB2 0.31 0.03 0.19 -0.04 2.71 3.20 3mfnD1 ASP 60 HB3 0.25 -0.03 -0.04 -0.04 2.70 2.84 3mfnD1 HIS 61 H 0.11 0.51 -0.18 -0.55 8.41 8.31 3mfnD1 HIS 61 HA 0.05 0.00 0.37 -0.75 4.63 4.30 3mfnD1 HIS 61 HB2 -0.35 0.00 0.09 -0.04 3.26 2.96 3mfnD1 HIS 61 HB3 -0.21 0.12 0.11 -0.04 3.20 3.18 3mfnD1 HIS 61 HD2 -0.00 0.00 -0.10 -0.04 6.97 6.82 3mfnD1 HIS 61 HE1 -0.11 -0.10 -0.10 -0.04 7.75 7.40 3mfnD1 TYR 62 H 0.17 0.47 -0.11 -0.55 8.29 8.28 3mfnD1 TYR 62 HA -0.12 -0.02 0.39 -0.75 4.56 4.06 3mfnD1 TYR 62 HB2 -0.18 -0.02 0.11 -0.04 3.06 2.93 3mfnD1 TYR 62 HB3 -0.43 0.09 0.17 -0.04 2.98 2.77 3mfnD1 TYR 62 HD2 -0.37 0.00 -0.17 -0.04 7.15 6.57 3mfnD1 TYR 62 HE2 -0.61 -0.03 -0.04 -0.04 6.85 6.13 3mfnD1 PHE 63 H 0.24 0.60 -0.12 -0.55 8.34 8.50 3mfnD1 PHE 63 HA 0.09 0.08 0.41 -0.75 4.62 4.46 3mfnD1 PHE 63 HB2 0.10 0.08 0.02 -0.04 3.15 3.32 3mfnD1 PHE 63 HB3 -0.13 -0.08 0.06 -0.04 3.06 2.87 3mfnD1 PHE 63 HD2 -0.12 0.05 -0.04 -0.04 7.28 7.13 3mfnD1 PHE 63 HE2 -0.23 -0.01 -0.05 -0.04 7.38 7.05 3mfnD1 PHE 63 HZ -0.22 -0.02 -0.19 -0.04 7.32 6.85 3mfnD1 GLY 64 H 0.17 0.45 -0.21 -0.55 8.43 8.30 3mfnD1 GLY 64 HA2 0.05 0.04 0.15 -0.51 4.01 3.74 3mfnD1 GLY 64 HA3 0.13 0.12 0.39 -0.51 4.01 4.14 3mfnD1 LYS 71 HA -0.15 -0.11 0.24 -0.75 4.32 3.55 3mfnD1 LYS 71 HB2 -0.37 0.03 0.41 -0.04 1.87 1.90 3mfnD1 LYS 71 HB3 -0.21 -0.02 -0.05 -0.04 1.79 1.48 3mfnD1 LYS 71 HG2 -1.86 0.04 -0.37 -0.04 1.46 -0.77 3mfnD1 LYS 71 HG3 -0.49 -0.09 -0.07 -0.04 1.46 0.76 3mfnD1 LYS 71 HD2 -0.41 -0.04 0.05 -0.04 1.69 1.25 3mfnD1 LYS 71 HD3 -0.73 0.05 0.06 -0.04 1.68 1.02 3mfnD1 LYS 71 HE2 -1.82 0.06 -0.06 -0.04 2.99 1.12 3mfnD1 LYS 71 HE3 -0.82 -0.07 -0.03 -0.04 2.99 2.03 3mfnD1 ASP 72 H 0.02 0.04 0.08 -0.55 8.40 8.00 3mfnD1 ASP 72 HA 0.16 0.28 0.59 -0.75 4.63 4.91 3mfnD1 ASP 72 HB2 0.09 -0.13 0.16 -0.04 2.71 2.79 3mfnD1 ASP 72 HB3 0.07 0.12 0.08 -0.04 2.70 2.93 3mfnD1 VAL 73 H 0.10 0.20 0.17 -0.55 8.24 8.16 3mfnD1 VAL 73 HA 0.31 0.13 0.18 -0.75 4.13 4.00 3mfnD1 VAL 73 HB -0.31 0.09 0.14 -0.04 2.12 2.00 3mfnD1 VAL 73 HG13 -0.20 0.01 0.03 -0.04 0.97 0.77 3mfnD1 VAL 73 HG23 -0.62 0.01 0.00 -0.04 0.95 0.30 3mfnD1 ASP 74 H 0.07 0.09 -0.24 -0.55 8.40 7.77 3mfnD1 ASP 74 HA 0.01 0.05 0.26 -0.75 4.63 4.20 3mfnD1 ASP 74 HB2 0.04 0.00 0.03 -0.04 2.71 2.74 3mfnD1 ASP 74 HB3 0.02 0.05 0.01 -0.04 2.70 2.73 3mfnD1 TRP 75 H 0.21 0.47 -0.35 -0.55 7.97 7.76 3mfnD1 TRP 75 HA -0.17 0.08 0.53 -0.75 4.62 4.31 3mfnD1 TRP 75 HB2 -0.16 -0.07 0.02 -0.04 3.23 2.98 3mfnD1 TRP 75 HB3 -0.35 0.13 -0.04 -0.04 3.23 2.93 3mfnD1 TRP 75 HD1 -0.14 -0.03 -0.02 -0.04 7.22 6.99 3mfnD1 TRP 75 HE1 -0.13 0.02 -0.03 -0.04 10.20 10.01 3mfnD1 TRP 75 HE3 -1.37 -0.02 -0.33 -0.04 7.59 5.84 3mfnD1 TRP 75 HZ2 -0.11 0.04 -0.06 -0.04 7.44 7.26 3mfnD1 TRP 75 HZ3 -0.41 -0.00 -0.15 -0.04 7.13 6.53 3mfnD1 TRP 75 HH2 -0.06 0.17 -0.15 -0.04 7.19 7.11 3mfnD1 TYR 76 H 0.20 0.31 -0.10 -0.55 8.29 8.15 3mfnD1 TYR 76 HA -0.49 0.10 0.45 -0.75 4.56 3.86 3mfnD1 TYR 76 HB2 -0.14 0.09 0.09 -0.04 3.06 3.06 3mfnD1 TYR 76 HB3 -0.87 -0.02 -0.03 -0.04 2.98 2.01 3mfnD1 TYR 76 HD2 0.07 -0.00 -0.13 -0.04 7.15 7.06 3mfnD1 TYR 76 HE2 0.18 0.15 -0.07 -0.04 6.85 7.06 3mfnD1 LYS 77 H 0.02 0.50 -0.10 -0.55 8.42 8.28 3mfnD1 LYS 77 HA -0.10 0.04 0.42 -0.75 4.32 3.92 3mfnD1 LYS 77 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 3mfnD1 LYS 77 HB3 -0.03 -0.00 -0.06 -0.04 1.79 1.65 3mfnD1 LYS 77 HG2 0.11 -0.02 -0.03 -0.04 1.46 1.49 3mfnD1 LYS 77 HG3 0.22 0.07 -0.01 -0.04 1.46 1.71 3mfnD1 LYS 77 HD2 -0.06 -0.01 -0.10 -0.04 1.69 1.48 3mfnD1 LYS 77 HD3 -0.01 -0.08 -0.28 -0.04 1.68 1.26 3mfnD1 LYS 77 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 3mfnD1 LYS 77 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 3mfnD1 SER 78 H -0.20 0.55 -0.15 -0.55 8.46 8.11 3mfnD1 SER 78 HA -0.16 0.02 0.35 -0.75 4.49 3.94 3mfnD1 SER 78 HB2 -0.32 0.11 0.18 -0.04 3.95 3.87 3mfnD1 SER 78 HB3 -0.24 -0.00 -0.01 -0.04 3.93 3.63 3mfnD1 ASN 79 H -0.66 0.42 -0.26 -0.55 8.53 7.48 3mfnD1 ASN 79 HA -0.54 0.00 0.42 -0.75 4.76 3.88 3mfnD1 ASN 79 HB2 -1.35 0.11 0.15 -0.04 2.88 1.74 3mfnD1 ASN 79 HB3 -2.45 0.00 -0.05 -0.04 2.79 0.25 3mfnD1 ASN 79 HD21 -0.60 0.03 0.02 -0.04 7.03 6.44 3mfnD1 ASN 79 HD22 -0.91 -0.01 0.03 -0.04 7.74 6.81 3mfnD1 LEU 80 H -0.40 0.53 -0.23 -0.55 8.37 7.73 3mfnD1 LEU 80 HA -0.06 0.10 0.62 -0.75 4.35 4.25 3mfnD1 LEU 80 HB2 -0.23 0.10 0.16 -0.04 1.64 1.63 3mfnD1 LEU 80 HB3 -0.21 -0.13 -0.04 -0.04 1.64 1.22 3mfnD1 LEU 80 HG -0.24 0.10 -0.01 -0.04 1.64 1.45 3mfnD1 LEU 80 HD13 -0.35 -0.01 -0.12 -0.04 0.93 0.40 3mfnD1 LEU 80 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.63 3mfnD1 ALA 81 H -0.17 0.58 -0.15 -0.55 8.40 8.11 3mfnD1 ALA 81 HA -0.08 -0.07 0.24 -0.75 4.34 3.68 3mfnD1 ALA 81 HB3 -0.09 0.01 0.04 -0.04 1.41 1.34 3mfnD1 GLN 82 H -0.11 0.30 -0.30 -0.55 8.47 7.81 3mfnD1 GLN 82 HA -0.04 0.07 0.63 -0.75 4.36 4.27 3mfnD1 GLN 82 HB2 -0.07 0.09 0.08 -0.04 2.15 2.21 3mfnD1 GLN 82 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 3mfnD1 GLN 82 HG2 -0.06 -0.03 0.02 -0.04 2.40 2.29 3mfnD1 GLN 82 HG3 -0.10 0.05 0.00 -0.04 2.39 2.30 3mfnD1 GLN 82 HE21 -0.12 -0.03 -0.05 -0.04 6.97 6.73 3mfnD1 GLN 82 HE22 -0.13 -0.01 -0.05 -0.04 7.69 7.46 3mfnD1 GLN 83 H -0.01 0.16 -0.47 -0.55 8.47 7.61 3mfnD1 GLN 83 HA 0.11 0.09 0.37 -0.75 4.36 4.18 3mfnD1 GLN 83 HB2 0.14 0.11 0.17 -0.04 2.15 2.53 3mfnD1 GLN 83 HB3 0.14 -0.03 0.12 -0.04 2.02 2.21 3mfnD1 GLN 83 HG2 0.85 -0.04 -0.01 -0.04 2.40 3.15 3mfnD1 GLN 83 HG3 0.38 -0.02 -0.02 -0.04 2.39 2.69 3mfnD1 GLN 83 HE21 0.13 -0.01 -0.03 -0.04 6.97 7.01 3mfnD1 GLN 83 HE22 0.11 -0.12 -0.08 -0.04 7.69 7.56 3mfnD1 ASP 84 H -0.04 0.53 0.02 -0.55 8.40 8.37 3mfnD1 ASP 84 HA 0.02 0.09 0.70 -0.75 4.63 4.68 3mfnD1 ASP 84 HB2 0.21 0.24 -0.25 -0.04 2.71 2.88 3mfnD1 ASP 84 HB3 -0.22 -0.02 0.05 -0.04 2.70 2.47 3mfnD1 LYS 85 H -0.03 0.28 0.10 -0.55 8.42 8.22 3mfnD1 LYS 85 HA -0.06 0.08 0.40 -0.75 4.32 3.98 3mfnD1 LYS 85 HB2 -0.02 0.10 0.16 -0.04 1.87 2.06 3mfnD1 LYS 85 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.78 3mfnD1 LYS 85 HG2 -0.03 -0.06 0.00 -0.04 1.46 1.33 3mfnD1 LYS 85 HG3 -0.02 0.06 0.05 -0.04 1.46 1.51 3mfnD1 LYS 85 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 3mfnD1 LYS 85 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 3mfnD1 LYS 85 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3mfnD1 LYS 85 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 3mfnD1 LYS 86 H -0.06 0.15 -0.16 -0.55 8.42 7.80 3mfnD1 LYS 86 HA -0.04 0.07 0.37 -0.75 4.32 3.96 3mfnD1 LYS 86 HB2 -0.02 0.03 0.08 -0.04 1.87 1.91 3mfnD1 LYS 86 HB3 -0.05 0.03 0.05 -0.04 1.79 1.77 3mfnD1 LYS 86 HG2 -0.05 0.01 -0.24 -0.04 1.46 1.14 3mfnD1 LYS 86 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 3mfnD1 LYS 86 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 3mfnD1 LYS 86 HD3 0.00 0.03 -0.03 -0.04 1.68 1.63 3mfnD1 LYS 86 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 3mfnD1 LYS 86 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3mfnD1 ILE 87 H -0.24 0.27 -0.22 -0.55 8.25 7.51 3mfnD1 ILE 87 HA -0.23 0.07 0.50 -0.75 4.18 3.76 3mfnD1 ILE 87 HB -0.87 0.15 0.09 -0.04 1.89 1.22 3mfnD1 ILE 87 HG12 -0.53 -0.09 0.01 -0.04 1.49 0.83 3mfnD1 ILE 87 HG13 -2.29 0.07 0.01 -0.04 1.21 -1.04 3mfnD1 ILE 87 HG23 -0.81 0.00 -0.02 -0.04 0.93 0.06 3mfnD1 ILE 87 HD13 -0.24 0.01 -0.07 -0.04 0.88 0.53 3mfnD1 LEU 88 H -0.18 0.47 -0.10 -0.55 8.37 8.01 3mfnD1 LEU 88 HA -0.05 0.03 0.48 -0.75 4.35 4.05 3mfnD1 LEU 88 HB2 -0.10 0.02 -0.12 -0.04 1.64 1.40 3mfnD1 LEU 88 HB3 -0.06 0.19 0.18 -0.04 1.64 1.91 3mfnD1 LEU 88 HG -0.00 -0.02 -0.27 -0.04 1.64 1.30 3mfnD1 LEU 88 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 3mfnD1 LEU 88 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 3mfnD1 ASN 89 H -0.04 0.59 -0.07 -0.55 8.53 8.46 3mfnD1 ASN 89 HA 0.01 -0.00 0.27 -0.75 4.76 4.28 3mfnD1 ASN 89 HB2 -0.02 0.10 0.09 -0.04 2.88 3.01 3mfnD1 ASN 89 HB3 -0.00 -0.03 0.03 -0.04 2.79 2.75 3mfnD1 ASN 89 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.90 3mfnD1 ASN 89 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.65 3mfnD1 THR 90 H -0.03 0.46 -0.27 -0.55 8.28 7.89 3mfnD1 THR 90 HA 0.01 -0.00 0.49 -0.75 4.39 4.14 3mfnD1 THR 90 HB -0.04 0.08 0.18 -0.04 4.32 4.51 3mfnD1 THR 90 HG23 0.02 -0.02 0.00 -0.04 1.22 1.18 3mfnD1 PHE 91 H 0.12 0.64 -0.16 -0.55 8.34 8.38 3mfnD1 PHE 91 HA 0.01 -0.01 0.38 -0.75 4.62 4.25 3mfnD1 PHE 91 HB2 -0.06 0.02 0.11 -0.04 3.15 3.18 3mfnD1 PHE 91 HB3 -0.06 0.17 0.21 -0.04 3.06 3.34 3mfnD1 PHE 91 HD2 -0.03 0.02 -0.08 -0.04 7.28 7.15 3mfnD1 PHE 91 HE2 -0.15 0.01 -0.06 -0.04 7.38 7.14 3mfnD1 PHE 91 HZ -0.14 0.02 -0.04 -0.04 7.32 7.11 3mfnD1 VAL 92 H 0.08 0.60 -0.08 -0.55 8.24 8.29 3mfnD1 VAL 92 HA -0.15 -0.02 0.42 -0.75 4.13 3.63 3mfnD1 VAL 92 HB 0.02 0.10 0.13 -0.04 2.12 2.32 3mfnD1 VAL 92 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.91 3mfnD1 VAL 92 HG23 0.06 0.03 -0.01 -0.04 0.95 1.00 3mfnD1 SER 93 H -0.01 0.53 -0.25 -0.55 8.46 8.18 3mfnD1 SER 93 HA 0.01 -0.01 0.39 -0.75 4.49 4.13 3mfnD1 SER 93 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 3mfnD1 SER 93 HB3 0.01 0.16 0.18 -0.04 3.93 4.25 3mfnD1 VAL 94 H -0.05 0.53 -0.13 -0.55 8.24 8.04 3mfnD1 VAL 94 HA 0.02 -0.01 0.45 -0.75 4.13 3.83 3mfnD1 VAL 94 HB -0.06 0.12 0.20 -0.04 2.12 2.33 3mfnD1 VAL 94 HG13 0.13 -0.02 -0.08 -0.04 0.97 0.96 3mfnD1 VAL 94 HG23 0.05 0.05 -0.07 -0.04 0.95 0.94 3mfnD1 TYR 95 H -0.19 0.69 -0.09 -0.55 8.29 8.15 3mfnD1 TYR 95 HA -0.33 -0.03 0.44 -0.75 4.56 3.89 3mfnD1 TYR 95 HB2 -0.47 -0.03 0.11 -0.04 3.06 2.63 3mfnD1 TYR 95 HB3 -0.31 0.17 0.23 -0.04 2.98 3.03 3mfnD1 TYR 95 HD2 -0.15 0.06 0.00 -0.04 7.15 7.02 3mfnD1 TYR 95 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 3mfnD1 GLU 96 H -0.01 0.48 -0.23 -0.55 8.60 8.28 3mfnD1 GLU 96 HA -0.27 0.00 0.35 -0.75 4.29 3.62 3mfnD1 GLU 96 HB2 -0.01 0.11 0.25 -0.04 2.09 2.40 3mfnD1 GLU 96 HB3 -0.04 -0.06 0.07 -0.04 1.99 1.92 3mfnD1 GLU 96 HG2 0.16 0.09 0.06 -0.04 2.34 2.60 3mfnD1 GLU 96 HG3 0.05 -0.04 -0.00 -0.04 2.34 2.31 3mfnD1 GLN 97 H -0.04 0.71 0.05 -0.55 8.47 8.65 3mfnD1 GLN 97 HA -0.02 -0.01 0.24 -0.75 4.36 3.82 3mfnD1 GLN 97 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 3mfnD1 GLN 97 HB3 0.05 -0.05 0.01 -0.04 2.02 2.00 3mfnD1 GLN 97 HG2 0.01 0.19 0.13 -0.04 2.40 2.68 3mfnD1 GLN 97 HG3 0.03 -0.05 0.00 -0.04 2.39 2.33 3mfnD1 GLN 97 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 3mfnD1 GLN 97 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 3mfnD1 LEU 98 H -0.03 0.61 0.03 -0.55 8.37 8.44 3mfnD1 LEU 98 HA 0.07 0.14 0.74 -0.75 4.35 4.55 3mfnD1 LEU 98 HB2 0.08 0.14 0.18 -0.04 1.64 1.99 3mfnD1 LEU 98 HB3 0.10 0.08 0.04 -0.04 1.64 1.82 3mfnD1 LEU 98 HG 0.18 0.03 -0.02 -0.04 1.64 1.79 3mfnD1 LEU 98 HD13 0.17 -0.02 -0.22 -0.04 0.93 0.82 3mfnD1 LEU 98 HD23 -0.05 -0.04 -0.12 -0.04 0.89 0.65 3mfnD1 HIS 99 H -0.24 0.19 0.11 -0.55 8.41 7.93 3mfnD1 HIS 99 HA -0.29 0.08 0.49 -0.75 4.63 4.16 3mfnD1 HIS 99 HB2 -1.81 -0.09 0.14 -0.04 3.26 1.46 3mfnD1 HIS 99 HB3 -0.82 0.24 0.27 -0.04 3.20 2.84 3mfnD1 HIS 99 HD2 -0.51 -0.03 -0.06 -0.04 6.97 6.32 3mfnD1 HIS 99 HE1 0.09 0.01 -0.00 -0.04 7.75 7.80 3mfnD1 LEU 100 H -0.28 0.29 -0.14 -0.55 8.37 7.69 3mfnD1 LEU 100 HA -0.27 0.12 0.79 -0.75 4.35 4.24 3mfnD1 LEU 100 HB2 -0.27 0.18 0.30 -0.04 1.64 1.81 3mfnD1 LEU 100 HB3 -0.19 -0.07 0.03 -0.04 1.64 1.37 3mfnD1 LEU 100 HG -0.73 0.05 -0.08 -0.04 1.64 0.84 3mfnD1 LEU 100 HD13 -0.27 -0.03 -0.02 -0.04 0.93 0.56 3mfnD1 LEU 100 HD23 -0.37 0.02 -0.09 -0.04 0.89 0.41 3mfnD1 VAL 101 H -0.10 0.69 0.20 -0.55 8.24 8.48 3mfnD1 VAL 101 HA -0.01 -0.02 0.27 -0.75 4.13 3.61 3mfnD1 VAL 101 HB -0.01 0.21 0.22 -0.04 2.12 2.50 3mfnD1 VAL 101 HG13 0.03 0.02 0.11 -0.04 0.97 1.08 3mfnD1 VAL 101 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 3mfnD1 ALA 103 HA 0.03 -0.04 0.34 -0.75 4.34 3.91 3mfnD1 ALA 103 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3mfnD1 TYR 104 H -0.02 0.33 -0.20 -0.55 8.29 7.86 3mfnD1 TYR 104 HA -0.10 0.12 0.90 -0.75 4.56 4.72 3mfnD1 TYR 104 HB2 -0.25 0.05 0.13 -0.04 3.06 2.94 3mfnD1 TYR 104 HB3 -0.16 0.04 0.19 -0.04 2.98 3.01 3mfnD1 TYR 104 HD2 -0.09 0.02 -0.08 -0.04 7.15 6.96 3mfnD1 TYR 104 HE2 -0.04 -0.04 -0.01 -0.04 6.85 6.73 3mfnD1 ASP 105 H 0.03 0.56 0.07 -0.55 8.40 8.50 3mfnD1 ASP 105 HA -0.05 0.09 0.58 -0.75 4.63 4.50 3mfnD1 ASP 105 HB2 0.02 0.20 0.20 -0.04 2.71 3.08 3mfnD1 ASP 105 HB3 0.01 -0.10 0.08 -0.04 2.70 2.65 3mfnD1 GLY 106 H -0.02 0.18 0.06 -0.55 8.43 8.10 3mfnD1 GLY 106 HA2 -0.01 0.02 0.17 -0.51 4.01 3.68 3mfnD1 GLY 106 HA3 -0.03 0.03 0.40 -0.51 4.01 3.90 3mfnD1 VAL 107 H 0.03 0.56 -0.06 -0.55 8.24 8.22 3mfnD1 VAL 107 HA 0.07 0.09 0.56 -0.75 4.13 4.10 3mfnD1 VAL 107 HB 0.05 0.03 0.12 -0.04 2.12 2.28 3mfnD1 VAL 107 HG13 0.10 -0.05 -0.10 -0.04 0.97 0.88 3mfnD1 VAL 107 HG23 0.02 0.03 -0.11 -0.04 0.95 0.85 3mfnD1 GLY 108 H 0.18 0.24 0.05 -0.55 8.43 8.35 3mfnD1 GLY 108 HA2 0.14 0.21 0.81 -0.51 4.01 4.66 3mfnD1 GLY 108 HA3 0.25 0.06 0.28 -0.51 4.01 4.09 3mfnD1 ASP 109 H 0.10 0.22 -0.06 -0.55 8.40 8.11 3mfnD1 ASP 109 HA -0.54 0.22 0.79 -0.75 4.63 4.34 3mfnD1 ASP 109 HB2 0.12 0.09 0.12 -0.04 2.71 3.00 3mfnD1 ASP 109 HB3 -0.01 -0.03 0.19 -0.04 2.70 2.81 3mfnD1 ALA 110 H -0.49 0.83 0.32 -0.55 8.40 8.52 3mfnD1 ALA 110 HA -0.06 0.06 0.09 -0.75 4.34 3.68 3mfnD1 ALA 110 HB3 -0.43 0.00 -0.05 -0.04 1.41 0.90 3mfnD1 GLU 111 H -0.22 0.18 -0.03 -0.55 8.60 7.99 3mfnD1 GLU 111 HA -0.07 0.08 0.47 -0.75 4.29 4.01 3mfnD1 GLU 111 HB2 -0.12 -0.02 0.06 -0.04 2.09 1.96 3mfnD1 GLU 111 HB3 -0.06 0.04 -0.06 -0.04 1.99 1.87 3mfnD1 GLU 111 HG2 -0.07 0.02 0.04 -0.04 2.34 2.30 3mfnD1 GLU 111 HG3 -0.12 -0.02 0.06 -0.04 2.34 2.22 3mfnD1 VAL 112 H -0.09 0.12 -0.32 -0.55 8.24 7.39 3mfnD1 VAL 112 HA -0.01 0.06 0.49 -0.75 4.13 3.92 3mfnD1 VAL 112 HB -0.01 0.07 0.15 -0.04 2.12 2.28 3mfnD1 VAL 112 HG13 0.02 0.01 -0.06 -0.04 0.97 0.89 3mfnD1 VAL 112 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 3mfnD1 VAL 113 H -0.01 0.73 -0.00 -0.55 8.24 8.41 3mfnD1 VAL 113 HA 0.03 0.02 0.37 -0.75 4.13 3.81 3mfnD1 VAL 113 HB 0.04 0.07 0.05 -0.04 2.12 2.24 3mfnD1 VAL 113 HG13 -0.41 -0.00 -0.15 -0.04 0.97 0.38 3mfnD1 VAL 113 HG23 0.08 0.04 -0.06 -0.04 0.95 0.98 3mfnD1 LYS 114 H -0.04 0.70 -0.19 -0.55 8.42 8.33 3mfnD1 LYS 114 HA -0.04 -0.01 0.33 -0.75 4.32 3.85 3mfnD1 LYS 114 HB2 -0.04 0.04 0.10 -0.04 1.87 1.94 3mfnD1 LYS 114 HB3 -0.02 0.13 0.16 -0.04 1.79 2.02 3mfnD1 LYS 114 HG2 0.02 -0.02 -0.14 -0.04 1.46 1.28 3mfnD1 LYS 114 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 3mfnD1 LYS 114 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 3mfnD1 LYS 114 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 3mfnD1 LYS 114 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3mfnD1 LYS 114 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3mfnD1 LEU 115 H 0.02 0.47 -0.19 -0.55 8.37 8.12 3mfnD1 LEU 115 HA 0.05 -0.01 0.44 -0.75 4.35 4.07 3mfnD1 LEU 115 HB2 0.03 0.15 0.19 -0.04 1.64 1.97 3mfnD1 LEU 115 HB3 0.03 -0.06 0.04 -0.04 1.64 1.61 3mfnD1 LEU 115 HG 0.01 0.17 0.11 -0.04 1.64 1.89 3mfnD1 LEU 115 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 3mfnD1 LEU 115 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 3mfnD1 GLY 116 H 0.09 0.58 -0.08 -0.55 8.43 8.48 3mfnD1 GLY 116 HA2 0.10 -0.03 0.35 -0.51 4.01 3.92 3mfnD1 GLY 116 HA3 0.16 0.08 0.29 -0.51 4.01 4.03 3mfnD1 PHE 117 H 0.39 0.75 -0.11 -0.55 8.34 8.82 3mfnD1 PHE 117 HA 0.05 -0.02 0.48 -0.75 4.62 4.38 3mfnD1 PHE 117 HB2 0.04 0.16 0.14 -0.04 3.15 3.46 3mfnD1 PHE 117 HB3 0.04 -0.07 0.02 -0.04 3.06 3.01 3mfnD1 PHE 117 HD2 0.04 -0.05 -0.04 -0.04 7.28 7.19 3mfnD1 PHE 117 HE2 0.02 0.00 -0.14 -0.04 7.38 7.22 3mfnD1 PHE 117 HZ 0.00 0.08 -0.18 -0.04 7.32 7.18 3mfnD1 GLN 118 H 0.15 0.51 -0.21 -0.55 8.47 8.38 3mfnD1 GLN 118 HA 0.09 -0.01 0.38 -0.75 4.36 4.07 3mfnD1 GLN 118 HB2 0.07 0.14 0.19 -0.04 2.15 2.51 3mfnD1 GLN 118 HB3 0.06 -0.07 0.02 -0.04 2.02 1.98 3mfnD1 GLN 118 HG2 0.07 -0.06 0.02 -0.04 2.40 2.39 3mfnD1 GLN 118 HG3 0.09 0.19 0.06 -0.04 2.39 2.68 3mfnD1 GLN 118 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 3mfnD1 GLN 118 HE22 0.04 -0.00 -0.06 -0.04 7.69 7.63 3mfnD1 ARG 119 H 0.08 0.61 -0.06 -0.55 8.46 8.54 3mfnD1 ARG 119 HA 0.05 -0.00 0.48 -0.75 4.34 4.12 3mfnD1 ARG 119 HB2 0.05 0.15 0.12 -0.04 1.90 2.18 3mfnD1 ARG 119 HB3 0.04 -0.03 0.04 -0.04 1.80 1.82 3mfnD1 ARG 119 HG2 0.05 0.26 0.07 -0.04 1.67 2.02 3mfnD1 ARG 119 HG3 0.04 -0.05 -0.02 -0.04 1.67 1.61 3mfnD1 ARG 119 HD2 0.02 -0.03 0.06 -0.04 3.22 3.23 3mfnD1 ARG 119 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 3mfnD1 ALA 120 H 0.05 0.54 -0.20 -0.55 8.40 8.24 3mfnD1 ALA 120 HA 0.04 0.01 0.46 -0.75 4.34 4.10 3mfnD1 ALA 120 HB3 -0.06 0.07 0.12 -0.04 1.41 1.50 3mfnD1 GLU 121 H 0.04 0.58 -0.07 -0.55 8.60 8.61 3mfnD1 GLU 121 HA 0.04 0.00 0.41 -0.75 4.29 3.98 3mfnD1 GLU 121 HB2 0.06 0.00 0.12 -0.04 2.09 2.23 3mfnD1 GLU 121 HB3 0.05 0.00 0.05 -0.04 1.99 2.05 3mfnD1 GLU 121 HG2 0.05 0.00 0.03 -0.04 2.34 2.38 3mfnD1 GLU 121 HG3 0.05 0.30 0.13 -0.04 2.34 2.78 3mfnD1 ILE 122 H 0.06 0.55 -0.26 -0.55 8.25 8.05 3mfnD1 ILE 122 HA 0.09 0.01 0.51 -0.75 4.18 4.03 3mfnD1 ILE 122 HB 0.05 0.17 0.22 -0.04 1.89 2.29 3mfnD1 ILE 122 HG12 0.06 -0.04 0.03 -0.04 1.49 1.50 3mfnD1 ILE 122 HG13 0.06 0.02 0.04 -0.04 1.21 1.28 3mfnD1 ILE 122 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.78 3mfnD1 ILE 122 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.81 3mfnD1 ILE 123 H 0.08 0.47 -0.20 -0.55 8.25 8.06 3mfnD1 ILE 123 HA 0.14 0.02 0.50 -0.75 4.18 4.09 3mfnD1 ILE 123 HB 0.10 0.13 0.20 -0.04 1.89 2.28 3mfnD1 ILE 123 HG12 0.03 -0.02 0.03 -0.04 1.49 1.49 3mfnD1 ILE 123 HG13 0.05 0.02 0.01 -0.04 1.21 1.25 3mfnD1 ILE 123 HG23 0.14 -0.02 -0.07 -0.04 0.93 0.94 3mfnD1 ILE 123 HD13 0.17 -0.02 -0.15 -0.04 0.88 0.85 3mfnD1 ILE 124 H 0.09 0.43 -0.07 -0.55 8.25 8.15 3mfnD1 ILE 124 HA 0.09 0.04 0.47 -0.75 4.18 4.03 3mfnD1 ILE 124 HB 0.05 0.02 0.16 -0.04 1.89 2.08 3mfnD1 ILE 124 HG12 0.02 -0.00 0.01 -0.04 1.49 1.48 3mfnD1 ILE 124 HG13 0.05 0.03 0.04 -0.04 1.21 1.29 3mfnD1 ILE 124 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.83 3mfnD1 ILE 124 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 3mfnD1 ASP 125 H 0.09 0.57 -0.03 -0.55 8.40 8.49 3mfnD1 ASP 125 HA 0.04 -0.01 0.45 -0.75 4.63 4.36 3mfnD1 ASP 125 HB2 0.11 0.09 0.17 -0.04 2.71 3.03 3mfnD1 ASP 125 HB3 0.07 -0.04 0.02 -0.04 2.70 2.71 3mfnD1 TRP 126 H 0.30 0.55 -0.27 -0.55 7.97 7.99 3mfnD1 TRP 126 HA 0.02 -0.01 0.43 -0.75 4.62 4.30 3mfnD1 TRP 126 HB2 0.03 0.06 0.17 -0.04 3.23 3.45 3mfnD1 TRP 126 HB3 0.04 0.14 0.21 -0.04 3.23 3.58 3mfnD1 TRP 126 HD1 0.03 -0.02 0.03 -0.04 7.22 7.22 3mfnD1 TRP 126 HE1 0.03 -0.00 -0.02 -0.04 10.20 10.16 3mfnD1 TRP 126 HE3 0.04 0.10 -0.05 -0.04 7.59 7.63 3mfnD1 TRP 126 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.36 3mfnD1 TRP 126 HZ3 -0.24 0.01 -0.05 -0.04 7.13 6.81 3mfnD1 TRP 126 HH2 -0.15 0.04 -0.03 -0.04 7.19 7.01 3mfnD1 VAL 127 H 0.28 0.53 -0.17 -0.55 8.24 8.33 3mfnD1 VAL 127 HA -0.15 -0.00 0.28 -0.75 4.13 3.50 3mfnD1 VAL 127 HB 0.07 0.14 0.18 -0.04 2.12 2.46 3mfnD1 VAL 127 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.73 3mfnD1 VAL 127 HG23 0.34 0.03 -0.03 -0.04 0.95 1.24 3mfnD1 GLU 128 H -0.04 0.46 -0.23 -0.55 8.60 8.24 3mfnD1 GLU 128 HA -0.14 -0.02 0.39 -0.75 4.29 3.77 3mfnD1 GLU 128 HB2 -0.06 -0.06 0.07 -0.04 2.09 2.01 3mfnD1 GLU 128 HB3 -0.04 0.12 0.18 -0.04 1.99 2.22 3mfnD1 GLU 128 HG2 -0.07 0.10 -0.29 -0.04 2.34 2.04 3mfnD1 GLU 128 HG3 -0.07 -0.09 0.00 -0.04 2.34 2.14 3mfnD1 ARG 129 H -0.13 0.49 -0.08 -0.55 8.46 8.19 3mfnD1 ARG 129 HA -0.12 0.15 0.57 -0.75 4.34 4.19 3mfnD1 ARG 129 HB2 -0.15 0.06 0.14 -0.04 1.90 1.90 3mfnD1 ARG 129 HB3 -0.09 -0.06 0.04 -0.04 1.80 1.65 3mfnD1 ARG 129 HG2 -0.04 -0.03 0.00 -0.04 1.67 1.55 3mfnD1 ARG 129 HG3 -0.03 0.25 0.09 -0.04 1.67 1.94 3mfnD1 ARG 129 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3mfnD1 ARG 129 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.10 3mfnD1 ARG 130 H -0.46 0.63 -0.00 -0.55 8.46 8.07 3mfnD1 ARG 130 HA -0.32 -0.02 0.34 -0.75 4.34 3.59 3mfnD1 ARG 130 HB2 -0.75 0.08 0.11 -0.04 1.90 1.29 3mfnD1 ARG 130 HB3 -0.47 -0.01 -0.03 -0.04 1.80 1.25 3mfnD1 ARG 130 HG2 -0.92 -0.03 0.02 -0.04 1.67 0.70 3mfnD1 ARG 130 HG3 -1.65 -0.06 -0.03 -0.04 1.67 -0.11 3mfnD1 ARG 130 HD2 -0.12 0.01 0.02 -0.04 3.22 3.09 3mfnD1 ARG 130 HD3 -0.20 0.02 0.06 -0.04 3.22 3.05 3mfnD1 LEU 131 H -0.34 0.25 -0.51 -0.55 8.37 7.23 3mfnD1 LEU 131 HA -0.32 0.06 0.56 -0.75 4.35 3.89 3mfnD1 LEU 131 HB2 -0.24 0.10 0.13 -0.04 1.64 1.58 3mfnD1 LEU 131 HB3 -0.20 -0.14 0.01 -0.04 1.64 1.26 3mfnD1 LEU 131 HG -0.66 0.10 0.02 -0.04 1.64 1.06 3mfnD1 LEU 131 HD13 -0.21 -0.04 -0.02 -0.04 0.93 0.62 3mfnD1 LEU 131 HD23 -0.42 0.00 0.02 -0.04 0.89 0.45 3mfnD1 ALA 132 H -0.16 0.50 -0.04 -0.55 8.40 8.15 3mfnD1 ALA 132 HA -0.11 0.15 0.04 -0.75 4.34 3.67 3mfnD1 ALA 132 HB3 -0.09 0.03 0.23 -0.04 1.41 1.54