============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 2 1.000 -31.109 -22.556 -19.115 -99.200 -91.000 TYR 24 0.840 -50.158 -42.622 -29.284 -99.200 -91.000 HIS 26 0.900 -56.736 -40.333 -33.742 -99.200 -91.000 TRP 32 1.040 -52.681 -37.207 -23.710 -99.200 -91.000 TRP6 32 1.020 -52.061 -39.049 -25.046 -99.200 -91.000 TYR 51 0.840 -32.215 -16.741 -18.184 -99.200 -91.000 TYR 53 0.840 -37.665 -19.211 -19.556 -99.200 -91.000 HIS 68 0.900 -33.507 -40.527 -37.818 -99.200 -91.000 TYR 74 0.840 -25.847 -16.419 -34.192 -99.200 -91.000 TRP 75 1.040 -27.034 -20.094 -27.393 -99.200 -91.000 TRP6 75 1.020 -28.522 -21.577 -26.318 -99.200 -91.000 TRP 87 1.040 -40.751 -41.111 -19.083 -99.200 -91.000 TRP6 87 1.020 -42.896 -41.439 -20.009 -99.200 -91.000 TYR 93 0.840 -38.353 -44.757 -28.285 -99.200 -91.000 PHE 99 1.000 -33.531 -24.701 -27.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fm7A1 PHE 10 H 0.20 0.19 0.05 -0.55 8.34 8.23 3fm7A1 PHE 10 HA -0.14 0.13 0.69 -0.75 4.62 4.54 3fm7A1 PHE 10 HB2 -0.21 0.19 0.06 -0.04 3.15 3.15 3fm7A1 PHE 10 HB3 -0.13 -0.01 0.11 -0.04 3.06 2.99 3fm7A1 PHE 10 HD2 -0.45 0.00 -0.05 -0.04 7.28 6.74 3fm7A1 PHE 10 HE2 -0.08 0.04 -0.23 -0.04 7.38 7.07 3fm7A1 PHE 10 HZ -0.05 0.00 -0.31 -0.04 7.32 6.92 3fm7A1 ILE 11 H -0.23 0.36 0.05 -0.55 8.25 7.87 3fm7A1 ILE 11 HA -0.10 0.03 0.21 -0.75 4.18 3.56 3fm7A1 ILE 11 HB -0.16 -0.04 0.21 -0.04 1.89 1.86 3fm7A1 ILE 11 HG12 -0.05 0.07 -0.09 -0.04 1.49 1.38 3fm7A1 ILE 11 HG13 -0.07 0.10 0.10 -0.04 1.21 1.29 3fm7A1 ILE 11 HG23 -0.07 -0.06 -0.02 -0.04 0.93 0.74 3fm7A1 ILE 11 HD13 -0.03 0.00 0.01 -0.04 0.88 0.82 3fm7A1 VAL 12 H -0.08 0.28 0.34 -0.55 8.24 8.22 3fm7A1 VAL 12 HA -0.32 0.10 0.09 -0.75 4.13 3.24 3fm7A1 VAL 12 HB 0.18 0.15 0.12 -0.04 2.12 2.53 3fm7A1 VAL 12 HG13 0.03 -0.00 0.03 -0.04 0.97 0.98 3fm7A1 VAL 12 HG23 0.14 0.01 -0.01 -0.04 0.95 1.04 3fm7A1 ASP 13 H -0.05 0.11 -0.00 -0.55 8.40 7.91 3fm7A1 ASP 13 HA -0.03 0.12 0.49 -0.75 4.63 4.47 3fm7A1 ASP 13 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.74 3fm7A1 ASP 13 HB3 -0.03 0.05 -0.07 -0.04 2.70 2.61 3fm7A1 ASP 14 H -0.10 0.09 -0.42 -0.55 8.40 7.43 3fm7A1 ASP 14 HA -0.06 0.11 0.57 -0.75 4.63 4.50 3fm7A1 ASP 14 HB2 -0.06 0.01 0.05 -0.04 2.71 2.67 3fm7A1 ASP 14 HB3 -0.10 -0.03 0.08 -0.04 2.70 2.61 3fm7A1 VAL 15 H -0.19 0.59 0.00 -0.55 8.24 8.10 3fm7A1 VAL 15 HA -0.12 0.06 0.51 -0.75 4.13 3.83 3fm7A1 VAL 15 HB -0.36 0.07 0.02 -0.04 2.12 1.81 3fm7A1 VAL 15 HG13 -0.24 -0.01 -0.21 -0.04 0.97 0.46 3fm7A1 VAL 15 HG23 -0.11 -0.00 -0.02 -0.04 0.95 0.78 3fm7A1 SER 16 H -0.07 0.24 -0.60 -0.55 8.46 7.48 3fm7A1 SER 16 HA -0.02 0.04 0.57 -0.75 4.49 4.32 3fm7A1 SER 16 HB2 -0.02 0.07 0.14 -0.04 3.95 4.10 3fm7A1 SER 16 HB3 -0.03 0.29 0.15 -0.04 3.93 4.30 3fm7A1 LYS 17 H -0.04 0.34 -0.13 -0.55 8.42 8.04 3fm7A1 LYS 17 HA -0.03 0.01 0.33 -0.75 4.32 3.88 3fm7A1 LYS 17 HB2 -0.04 0.17 0.11 -0.04 1.87 2.07 3fm7A1 LYS 17 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 3fm7A1 LYS 17 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 3fm7A1 LYS 17 HG3 -0.03 0.13 0.15 -0.04 1.46 1.68 3fm7A1 LYS 17 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 3fm7A1 LYS 17 HD3 -0.03 0.01 0.05 -0.04 1.68 1.66 3fm7A1 LYS 17 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3fm7A1 LYS 17 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3fm7A1 THR 18 H -0.06 0.28 -0.37 -0.55 8.28 7.58 3fm7A1 THR 18 HA -0.05 0.03 0.22 -0.75 4.39 3.83 3fm7A1 THR 18 HB -0.06 0.13 -0.01 -0.04 4.32 4.33 3fm7A1 THR 18 HG23 -0.07 -0.00 -0.05 -0.04 1.22 1.06 3fm7A1 ILE 19 H -0.04 0.40 -0.47 -0.55 8.25 7.59 3fm7A1 ILE 19 HA -0.03 0.07 0.44 -0.75 4.18 3.91 3fm7A1 ILE 19 HB -0.00 -0.00 -0.09 -0.04 1.89 1.75 3fm7A1 ILE 19 HG12 -0.02 0.16 0.11 -0.04 1.49 1.69 3fm7A1 ILE 19 HG13 -0.00 -0.09 -0.00 -0.04 1.21 1.07 3fm7A1 ILE 19 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 3fm7A1 ILE 19 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 3fm7A1 LYS 20 H -0.03 0.43 -0.08 -0.55 8.42 8.18 3fm7A1 LYS 20 HA -0.08 0.03 0.42 -0.75 4.32 3.93 3fm7A1 LYS 20 HB2 -0.03 0.09 0.05 -0.04 1.87 1.93 3fm7A1 LYS 20 HB3 -0.04 -0.04 0.09 -0.04 1.79 1.76 3fm7A1 LYS 20 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.34 3fm7A1 LYS 20 HG3 -0.01 0.19 -0.05 -0.04 1.46 1.56 3fm7A1 LYS 20 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 3fm7A1 LYS 20 HD3 0.02 -0.01 0.00 -0.04 1.68 1.66 3fm7A1 LYS 20 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 3fm7A1 LYS 20 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.94 3fm7A1 GLU 21 H -0.06 0.32 -0.82 -0.55 8.60 7.49 3fm7A1 GLU 21 HA -0.09 0.06 0.75 -0.75 4.29 4.26 3fm7A1 GLU 21 HB2 -0.06 0.26 0.03 -0.04 2.09 2.29 3fm7A1 GLU 21 HB3 -0.06 -0.06 0.03 -0.04 1.99 1.86 3fm7A1 GLU 21 HG2 -0.05 -0.05 -0.02 -0.04 2.34 2.18 3fm7A1 GLU 21 HG3 -0.05 0.08 -0.15 -0.04 2.34 2.19 3fm7A1 ALA 22 H -0.08 0.55 -0.29 -0.55 8.40 8.03 3fm7A1 ALA 22 HA -0.08 0.06 0.67 -0.75 4.34 4.24 3fm7A1 ALA 22 HB3 -0.05 0.04 0.16 -0.04 1.41 1.52 3fm7A1 ILE 23 H -0.19 0.09 -0.78 -0.55 8.25 6.82 3fm7A1 ILE 23 HA -0.35 0.08 0.73 -0.75 4.18 3.90 3fm7A1 ILE 23 HB -0.53 0.01 -0.09 -0.04 1.89 1.24 3fm7A1 ILE 23 HG12 -1.90 0.06 -0.01 -0.04 1.49 -0.40 3fm7A1 ILE 23 HG13 -0.90 -0.13 0.15 -0.04 1.21 0.29 3fm7A1 ILE 23 HG23 -0.41 0.05 -0.18 -0.04 0.93 0.35 3fm7A1 ILE 23 HD13 -1.16 -0.00 -0.10 -0.04 0.88 -0.42 3fm7A1 GLU 24 H -0.16 0.09 -0.08 -0.55 8.60 7.90 3fm7A1 GLU 24 HA -0.12 0.17 0.63 -0.75 4.29 4.22 3fm7A1 GLU 24 HB2 -0.08 0.06 0.12 -0.04 2.09 2.15 3fm7A1 GLU 24 HB3 -0.07 -0.01 0.19 -0.04 1.99 2.05 3fm7A1 GLU 24 HG2 -0.08 0.01 0.03 -0.04 2.34 2.25 3fm7A1 GLU 24 HG3 -0.12 0.02 0.07 -0.04 2.34 2.28 3fm7A1 THR 25 H -0.13 -0.11 -0.89 -0.55 8.28 6.61 3fm7A1 THR 25 HA -0.06 0.21 0.85 -0.75 4.39 4.63 3fm7A1 THR 25 HB -0.06 -0.29 0.08 -0.04 4.32 4.01 3fm7A1 THR 25 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.09 3fm7A1 THR 26 H -0.08 0.07 -0.07 -0.55 8.28 7.66 3fm7A1 THR 26 HA -0.06 0.17 0.35 -0.75 4.39 4.11 3fm7A1 THR 26 HB -0.08 -0.32 0.18 -0.04 4.32 4.06 3fm7A1 THR 26 HG23 0.05 0.03 -0.02 -0.04 1.22 1.24 3fm7A1 ILE 27 H -0.28 0.12 0.06 -0.55 8.25 7.61 3fm7A1 ILE 27 HA -0.19 0.17 0.11 -0.75 4.18 3.52 3fm7A1 ILE 27 HB -0.47 -0.08 0.24 -0.04 1.89 1.53 3fm7A1 ILE 27 HG12 -1.33 0.05 0.07 -0.04 1.49 0.24 3fm7A1 ILE 27 HG13 -0.70 -0.09 0.12 -0.04 1.21 0.49 3fm7A1 ILE 27 HG23 -0.20 0.03 0.05 -0.04 0.93 0.77 3fm7A1 ILE 27 HD13 -1.82 0.02 -0.11 -0.04 0.88 -1.07 3fm7A1 GLY 28 H -0.22 0.31 -1.25 -0.55 8.43 6.72 3fm7A1 GLY 28 HA2 -0.30 -0.04 0.44 -0.51 4.01 3.60 3fm7A1 GLY 28 HA3 -0.42 0.12 0.35 -0.51 4.01 3.55 3fm7A1 GLY 29 H -0.11 -0.05 -0.93 -0.55 8.43 6.79 3fm7A1 GLY 29 HA2 0.11 0.04 0.05 -0.51 4.01 3.69 3fm7A1 GLY 29 HA3 -0.01 0.05 0.46 -0.51 4.01 4.00 3fm7A1 ASN 30 H -0.10 0.34 0.17 -0.55 8.53 8.39 3fm7A1 ASN 30 HA -0.03 0.21 0.90 -0.75 4.76 5.09 3fm7A1 ASN 30 HB2 -0.19 0.03 0.25 -0.04 2.88 2.92 3fm7A1 ASN 30 HB3 -0.10 -0.28 0.32 -0.04 2.79 2.69 3fm7A1 ASN 30 HD21 -0.03 0.01 0.00 -0.04 7.03 6.97 3fm7A1 ASN 30 HD22 -0.03 0.01 0.09 -0.04 7.74 7.77 3fm7A1 ALA 31 H -0.07 0.20 0.20 -0.55 8.40 8.18 3fm7A1 ALA 31 HA 0.02 0.13 0.75 -0.75 4.34 4.49 3fm7A1 ALA 31 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 3fm7A1 TYR 32 H 0.20 0.16 0.16 -0.55 8.29 8.26 3fm7A1 TYR 32 HA 0.25 0.13 0.31 -0.75 4.56 4.50 3fm7A1 TYR 32 HB2 0.16 0.01 -0.09 -0.04 3.06 3.10 3fm7A1 TYR 32 HB3 0.10 0.01 0.07 -0.04 2.98 3.12 3fm7A1 TYR 32 HD2 0.34 0.03 -0.20 -0.04 7.15 7.28 3fm7A1 TYR 32 HE2 0.14 0.03 -0.09 -0.04 6.85 6.89 3fm7A1 GLN 33 H 0.03 0.29 0.21 -0.55 8.47 8.44 3fm7A1 GLN 33 HA -0.16 0.12 0.29 -0.75 4.36 3.86 3fm7A1 GLN 33 HB2 0.06 0.25 0.02 -0.04 2.15 2.44 3fm7A1 GLN 33 HB3 0.04 -0.02 -0.05 -0.04 2.02 1.95 3fm7A1 GLN 33 HG2 0.03 -0.02 0.01 -0.04 2.40 2.38 3fm7A1 GLN 33 HG3 0.04 -0.34 0.22 -0.04 2.39 2.27 3fm7A1 GLN 33 HE21 0.07 0.04 0.07 -0.04 6.97 7.11 3fm7A1 GLN 33 HE22 0.11 -0.03 0.13 -0.04 7.69 7.85 3fm7A1 HIS 34 H 0.03 0.23 0.18 -0.55 8.41 8.30 3fm7A1 HIS 34 HA -0.26 0.06 -0.02 -0.75 4.63 3.66 3fm7A1 HIS 34 HB2 -0.00 0.05 0.10 -0.04 3.26 3.37 3fm7A1 HIS 34 HB3 -0.03 0.02 0.20 -0.04 3.20 3.34 3fm7A1 HIS 34 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.90 3fm7A1 HIS 34 HE1 -0.04 0.03 -0.02 -0.04 7.75 7.67 3fm7A1 ASP 35 H -0.19 0.11 -0.02 -0.55 8.40 7.76 3fm7A1 ASP 35 HA -0.83 0.12 0.13 -0.75 4.63 3.30 3fm7A1 ASP 35 HB2 -0.14 0.07 0.08 -0.04 2.71 2.68 3fm7A1 ASP 35 HB3 -0.14 0.04 0.10 -0.04 2.70 2.67 3fm7A1 LYS 36 H -0.37 0.25 -0.44 -0.55 8.42 7.30 3fm7A1 LYS 36 HA -0.25 0.23 0.88 -0.75 4.32 4.43 3fm7A1 LYS 36 HB2 0.13 0.01 0.14 -0.04 1.87 2.12 3fm7A1 LYS 36 HB3 -0.01 0.03 -0.13 -0.04 1.79 1.63 3fm7A1 LYS 36 HG2 0.06 -0.08 -0.11 -0.04 1.46 1.29 3fm7A1 LYS 36 HG3 0.60 0.02 -0.15 -0.04 1.46 1.89 3fm7A1 LYS 36 HD2 0.37 0.01 0.01 -0.04 1.69 2.04 3fm7A1 LYS 36 HD3 0.15 0.01 -0.04 -0.04 1.68 1.76 3fm7A1 LYS 36 HE2 0.40 0.05 0.03 -0.04 2.99 3.43 3fm7A1 LYS 36 HE3 0.13 0.03 -0.02 -0.04 2.99 3.09 3fm7A1 VAL 37 H -0.68 0.37 0.03 -0.55 8.24 7.41 3fm7A1 VAL 37 HA -3.60 0.11 0.34 -0.75 4.13 0.22 3fm7A1 VAL 37 HB -0.46 0.06 0.15 -0.04 2.12 1.83 3fm7A1 VAL 37 HG13 -0.14 -0.01 -0.05 -0.04 0.97 0.72 3fm7A1 VAL 37 HG23 -0.67 -0.04 0.00 -0.04 0.95 0.21 3fm7A1 ASN 38 H -0.47 0.19 0.02 -0.55 8.53 7.73 3fm7A1 ASN 38 HA -0.21 0.04 0.31 -0.75 4.76 4.14 3fm7A1 ASN 38 HB2 -0.20 0.04 0.06 -0.04 2.88 2.74 3fm7A1 ASN 38 HB3 -0.12 0.06 0.11 -0.04 2.79 2.80 3fm7A1 ASN 38 HD21 -0.08 0.06 0.03 -0.04 7.03 7.01 3fm7A1 ASN 38 HD22 -0.23 -0.12 0.09 -0.04 7.74 7.44 3fm7A1 ASN 39 H -0.49 0.09 -0.66 -0.55 8.53 6.91 3fm7A1 ASN 39 HA -0.07 0.14 0.70 -0.75 4.76 4.77 3fm7A1 ASN 39 HB2 -0.17 0.15 0.05 -0.04 2.88 2.86 3fm7A1 ASN 39 HB3 0.06 0.01 -0.01 -0.04 2.79 2.80 3fm7A1 ASN 39 HD21 -0.06 0.03 0.03 -0.04 7.03 6.98 3fm7A1 ASN 39 HD22 -0.00 0.04 0.05 -0.04 7.74 7.78 3fm7A1 TRP 40 H -0.65 0.35 -0.01 -0.55 7.97 7.10 3fm7A1 TRP 40 HA -0.00 0.04 0.40 -0.75 4.62 4.31 3fm7A1 TRP 40 HB2 0.04 0.02 0.13 -0.04 3.23 3.38 3fm7A1 TRP 40 HB3 0.02 -0.05 0.04 -0.04 3.23 3.20 3fm7A1 TRP 40 HD1 -0.01 -0.07 -0.02 -0.04 7.22 7.09 3fm7A1 TRP 40 HE1 -0.03 -0.03 0.10 -0.04 10.20 10.19 3fm7A1 TRP 40 HE3 0.11 0.00 0.01 -0.04 7.59 7.68 3fm7A1 TRP 40 HZ2 -0.09 -0.02 -0.06 -0.04 7.44 7.23 3fm7A1 TRP 40 HZ3 0.26 -0.05 -0.04 -0.04 7.13 7.25 3fm7A1 TRP 40 HH2 -0.28 -0.43 0.13 -0.04 7.19 6.57 3fm7A1 THR 41 H 0.11 0.34 0.02 -0.55 8.28 8.20 3fm7A1 THR 41 HA 0.16 0.04 0.17 -0.75 4.39 4.00 3fm7A1 THR 41 HB 0.05 0.08 -0.02 -0.04 4.32 4.39 3fm7A1 THR 41 HG23 0.12 0.02 -0.02 -0.04 1.22 1.30 3fm7A1 GLY 42 H 0.02 0.22 -0.25 -0.55 8.43 7.87 3fm7A1 GLY 42 HA2 0.03 0.03 0.37 -0.51 4.01 3.93 3fm7A1 GLY 42 HA3 0.02 0.09 0.29 -0.51 4.01 3.91 3fm7A1 GLN 43 H 0.07 0.42 -0.30 -0.55 8.47 8.11 3fm7A1 GLN 43 HA 0.03 0.01 0.43 -0.75 4.36 4.08 3fm7A1 GLN 43 HB2 0.10 0.23 0.26 -0.04 2.15 2.70 3fm7A1 GLN 43 HB3 0.06 -0.08 -0.01 -0.04 2.02 1.95 3fm7A1 GLN 43 HG2 0.05 -0.03 0.02 -0.04 2.40 2.40 3fm7A1 GLN 43 HG3 0.03 -0.05 0.06 -0.04 2.39 2.39 3fm7A1 GLN 43 HE21 0.02 -0.07 0.07 -0.04 6.97 6.95 3fm7A1 GLN 43 HE22 0.06 -0.08 0.00 -0.04 7.69 7.64 3fm7A1 VAL 44 H 0.08 0.58 -0.03 -0.55 8.24 8.33 3fm7A1 VAL 44 HA 0.02 0.01 0.48 -0.75 4.13 3.89 3fm7A1 VAL 44 HB 0.08 0.14 0.06 -0.04 2.12 2.35 3fm7A1 VAL 44 HG13 0.02 0.00 -0.12 -0.04 0.97 0.84 3fm7A1 VAL 44 HG23 0.07 0.03 -0.04 -0.04 0.95 0.97 3fm7A1 VAL 45 H 0.05 0.39 -0.25 -0.55 8.24 7.88 3fm7A1 VAL 45 HA 0.04 0.05 0.38 -0.75 4.13 3.85 3fm7A1 VAL 45 HB 0.04 0.13 0.09 -0.04 2.12 2.34 3fm7A1 VAL 45 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.94 3fm7A1 VAL 45 HG23 0.06 0.04 -0.00 -0.04 0.95 1.00 3fm7A1 GLU 46 H 0.03 0.30 -0.24 -0.55 8.60 8.14 3fm7A1 GLU 46 HA 0.02 0.04 0.33 -0.75 4.29 3.92 3fm7A1 GLU 46 HB2 0.02 0.12 0.17 -0.04 2.09 2.36 3fm7A1 GLU 46 HB3 0.01 0.05 0.20 -0.04 1.99 2.22 3fm7A1 GLU 46 HG2 0.01 -0.02 0.06 -0.04 2.34 2.34 3fm7A1 GLU 46 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 3fm7A1 ASN 47 H 0.00 0.55 -0.01 -0.55 8.53 8.53 3fm7A1 ASN 47 HA -0.01 0.02 0.28 -0.75 4.76 4.29 3fm7A1 ASN 47 HB2 -0.02 -0.02 0.06 -0.04 2.88 2.86 3fm7A1 ASN 47 HB3 -0.01 0.06 0.13 -0.04 2.79 2.93 3fm7A1 ASN 47 HD21 -0.04 0.04 -0.16 -0.04 7.03 6.83 3fm7A1 ASN 47 HD22 -0.03 -0.02 -0.11 -0.04 7.74 7.54 3fm7A1 CYS 48 H -0.01 0.35 -0.28 -0.55 8.50 8.01 3fm7A1 CYS 48 HA -0.04 0.08 0.42 -0.75 4.58 4.28 3fm7A1 CYS 48 HB2 -0.01 0.24 0.08 -0.04 2.97 3.24 3fm7A1 CYS 48 HB3 -0.02 -0.01 -0.13 -0.04 2.97 2.76 3fm7A1 LEU 49 H -0.02 0.35 -0.57 -0.55 8.37 7.58 3fm7A1 LEU 49 HA -0.10 0.08 0.50 -0.75 4.35 4.08 3fm7A1 LEU 49 HB2 0.00 0.27 0.19 -0.04 1.64 2.06 3fm7A1 LEU 49 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.59 3fm7A1 LEU 49 HG 0.02 -0.03 -0.03 -0.04 1.64 1.57 3fm7A1 LEU 49 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 3fm7A1 LEU 49 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 3fm7A1 THR 50 H -0.03 0.37 -0.05 -0.55 8.28 8.02 3fm7A1 THR 50 HA -0.02 0.03 0.30 -0.75 4.39 3.95 3fm7A1 THR 50 HB -0.02 -0.03 0.06 -0.04 4.32 4.29 3fm7A1 THR 50 HG23 -0.01 0.04 0.05 -0.04 1.22 1.26 3fm7A1 VAL 51 H -0.07 0.30 -0.55 -0.55 8.24 7.37 3fm7A1 VAL 51 HA -0.05 0.09 0.43 -0.75 4.13 3.86 3fm7A1 VAL 51 HB -0.06 -0.01 0.14 -0.04 2.12 2.15 3fm7A1 VAL 51 HG13 -0.04 -0.00 -0.03 -0.04 0.97 0.86 3fm7A1 VAL 51 HG23 -0.07 0.11 -0.04 -0.04 0.95 0.92 3fm7A1 LEU 52 H -0.14 0.20 -0.46 -0.55 8.37 7.42 3fm7A1 LEU 52 HA -0.09 0.14 0.52 -0.75 4.35 4.16 3fm7A1 LEU 52 HB2 -0.74 0.09 -0.02 -0.04 1.64 0.93 3fm7A1 LEU 52 HB3 -0.52 -0.03 0.05 -0.04 1.64 1.10 3fm7A1 LEU 52 HG -0.18 0.08 -0.49 -0.04 1.64 1.01 3fm7A1 LEU 52 HD13 -0.30 0.05 -0.07 -0.04 0.93 0.57 3fm7A1 LEU 52 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.70 3fm7A1 THR 53 H -0.09 0.16 0.05 -0.55 8.28 7.85 3fm7A1 THR 53 HA 0.08 0.20 0.89 -0.75 4.39 4.81 3fm7A1 THR 53 HB 0.05 -0.00 0.08 -0.04 4.32 4.41 3fm7A1 THR 53 HG23 0.05 0.04 0.01 -0.04 1.22 1.28 3fm7A1 LYS 54 H -0.02 0.53 0.18 -0.55 8.42 8.55 3fm7A1 LYS 54 HA 0.01 0.08 0.63 -0.75 4.32 4.28 3fm7A1 LYS 54 HB2 -0.01 0.22 0.23 -0.04 1.87 2.26 3fm7A1 LYS 54 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.68 3fm7A1 LYS 54 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 3fm7A1 LYS 54 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 3fm7A1 LYS 54 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.60 3fm7A1 LYS 54 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 3fm7A1 LYS 54 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3fm7A1 LYS 54 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3fm7A1 GLU 55 H 0.01 0.02 -0.62 -0.55 8.60 7.46 3fm7A1 GLU 55 HA 0.02 0.08 0.30 -0.75 4.29 3.93 3fm7A1 GLU 55 HB2 0.05 0.13 -0.11 -0.04 2.09 2.12 3fm7A1 GLU 55 HB3 0.05 -0.00 -0.01 -0.04 1.99 1.98 3fm7A1 GLU 55 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.20 3fm7A1 GLU 55 HG3 -0.02 -0.01 -0.19 -0.04 2.34 2.09 3fm7A1 GLN 56 H 0.05 0.22 -1.07 -0.55 8.47 7.12 3fm7A1 GLN 56 HA 0.09 0.03 0.33 -0.75 4.36 4.06 3fm7A1 GLN 56 HB2 0.04 0.06 -0.01 -0.04 2.15 2.19 3fm7A1 GLN 56 HB3 0.04 -0.02 0.16 -0.04 2.02 2.15 3fm7A1 GLN 56 HG2 0.04 0.00 -0.03 -0.04 2.40 2.37 3fm7A1 GLN 56 HG3 0.05 0.02 0.08 -0.04 2.39 2.50 3fm7A1 GLN 56 HE21 0.02 -0.06 0.00 -0.04 6.97 6.89 3fm7A1 GLN 56 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 3fm7A1 LYS 57 H 0.18 0.11 -0.10 -0.55 8.42 8.05 3fm7A1 LYS 57 HA 0.05 0.23 0.82 -0.75 4.32 4.66 3fm7A1 LYS 57 HB2 0.18 -0.02 0.05 -0.04 1.87 2.04 3fm7A1 LYS 57 HB3 0.13 0.04 0.11 -0.04 1.79 2.03 3fm7A1 LYS 57 HG2 0.21 -0.01 -0.13 -0.04 1.46 1.49 3fm7A1 LYS 57 HG3 0.49 -0.04 -0.02 -0.04 1.46 1.85 3fm7A1 LYS 57 HD2 0.24 -0.05 -0.01 -0.04 1.69 1.83 3fm7A1 LYS 57 HD3 0.39 0.02 -0.01 -0.04 1.68 2.04 3fm7A1 LYS 57 HE2 0.12 0.04 -0.01 -0.04 2.99 3.10 3fm7A1 LYS 57 HE3 0.10 0.02 -0.07 -0.04 2.99 2.99 3fm7A1 PRO 58 HA -0.06 0.13 0.23 -0.51 4.44 4.23 3fm7A1 PRO 58 HB2 -0.21 -0.10 0.15 -0.04 2.28 2.08 3fm7A1 PRO 58 HB3 -0.11 -0.00 0.10 -0.04 2.02 1.96 3fm7A1 PRO 58 HG2 -0.55 0.02 -0.07 -0.04 2.03 1.38 3fm7A1 PRO 58 HG3 -0.19 0.01 0.05 -0.04 2.03 1.86 3fm7A1 PRO 58 HD2 -0.13 0.11 0.12 -0.04 3.68 3.74 3fm7A1 PRO 58 HD3 -0.06 0.15 0.19 -0.04 3.65 3.88 3fm7A1 TYR 59 H 0.08 0.18 -0.95 -0.55 8.29 7.04 3fm7A1 TYR 59 HA -0.12 0.41 0.81 -0.75 4.56 4.90 3fm7A1 TYR 59 HB2 -0.18 -0.04 -0.04 -0.04 3.06 2.76 3fm7A1 TYR 59 HB3 -0.67 0.04 0.07 -0.04 2.98 2.38 3fm7A1 TYR 59 HD2 -0.01 0.11 -0.08 -0.04 7.15 7.13 3fm7A1 TYR 59 HE2 0.00 0.07 -0.19 -0.04 6.85 6.68 3fm7A1 LYS 60 H -0.02 0.20 0.16 -0.55 8.42 8.21 3fm7A1 LYS 60 HA 0.02 0.22 0.67 -0.75 4.32 4.48 3fm7A1 LYS 60 HB2 0.02 -0.09 0.05 -0.04 1.87 1.81 3fm7A1 LYS 60 HB3 0.05 -0.05 0.06 -0.04 1.79 1.80 3fm7A1 LYS 60 HG2 0.05 0.04 0.08 -0.04 1.46 1.59 3fm7A1 LYS 60 HG3 0.02 0.15 -0.08 -0.04 1.46 1.51 3fm7A1 LYS 60 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.61 3fm7A1 LYS 60 HD3 0.04 -0.01 0.01 -0.04 1.68 1.67 3fm7A1 LYS 60 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 3fm7A1 LYS 60 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 3fm7A1 TYR 61 H 0.17 0.21 0.11 -0.55 8.29 8.22 3fm7A1 TYR 61 HA 0.15 0.52 1.13 -0.75 4.56 5.61 3fm7A1 TYR 61 HB2 0.09 -0.03 0.04 -0.04 3.06 3.12 3fm7A1 TYR 61 HB3 0.10 0.00 -0.10 -0.04 2.98 2.95 3fm7A1 TYR 61 HD2 0.12 -0.01 -0.20 -0.04 7.15 7.01 3fm7A1 TYR 61 HE2 0.10 0.03 -0.13 -0.04 6.85 6.82 3fm7A1 ILE 62 H 0.26 0.49 0.33 -0.55 8.25 8.78 3fm7A1 ILE 62 HA 0.15 0.21 0.80 -0.75 4.18 4.59 3fm7A1 ILE 62 HB 0.13 -0.02 0.12 -0.04 1.89 2.08 3fm7A1 ILE 62 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 3fm7A1 ILE 62 HG13 0.06 0.03 0.10 -0.04 1.21 1.35 3fm7A1 ILE 62 HG23 0.09 -0.02 -0.21 -0.04 0.93 0.75 3fm7A1 ILE 62 HD13 0.08 0.08 -0.29 -0.04 0.88 0.72 3fm7A1 VAL 63 H 0.13 0.24 0.10 -0.55 8.24 8.16 3fm7A1 VAL 63 HA 0.19 0.22 1.12 -0.75 4.13 4.90 3fm7A1 VAL 63 HB 0.12 0.02 -0.12 -0.04 2.12 2.11 3fm7A1 VAL 63 HG13 0.09 -0.00 -0.07 -0.04 0.97 0.94 3fm7A1 VAL 63 HG23 0.07 0.02 -0.19 -0.04 0.95 0.81 3fm7A1 THR 64 H 0.15 0.59 0.37 -0.55 8.28 8.84 3fm7A1 THR 64 HA 0.08 0.20 1.04 -0.75 4.39 4.95 3fm7A1 THR 64 HB 0.08 -0.01 0.01 -0.04 4.32 4.36 3fm7A1 THR 64 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.12 3fm7A1 ALA 65 H 0.07 0.23 0.18 -0.55 8.40 8.34 3fm7A1 ALA 65 HA 0.08 0.25 0.96 -0.75 4.34 4.88 3fm7A1 ALA 65 HB3 0.08 0.02 -0.08 -0.04 1.41 1.38 3fm7A1 MET 66 H 0.10 0.60 0.35 -0.55 8.47 8.97 3fm7A1 MET 66 HA 0.08 0.15 0.88 -0.75 4.52 4.88 3fm7A1 MET 66 HB2 0.07 0.06 0.05 -0.04 2.15 2.29 3fm7A1 MET 66 HB3 0.06 -0.01 -0.05 -0.04 2.03 2.00 3fm7A1 MET 66 HG2 0.07 -0.03 -0.24 -0.04 2.63 2.39 3fm7A1 MET 66 HG3 0.05 0.01 -0.10 -0.04 2.56 2.48 3fm7A1 MET 66 HE3 0.04 -0.00 0.00 -0.04 2.10 2.10 3fm7A1 ILE 67 H 0.10 0.24 0.18 -0.55 8.25 8.22 3fm7A1 ILE 67 HA 0.14 0.30 1.02 -0.75 4.18 4.90 3fm7A1 ILE 67 HB 0.19 -0.04 -0.02 -0.04 1.89 1.98 3fm7A1 ILE 67 HG12 0.29 0.01 -0.06 -0.04 1.49 1.70 3fm7A1 ILE 67 HG13 0.22 0.15 -0.22 -0.04 1.21 1.32 3fm7A1 ILE 67 HG23 0.30 -0.03 -0.21 -0.04 0.93 0.95 3fm7A1 ILE 67 HD13 0.40 -0.01 -0.12 -0.04 0.88 1.11 3fm7A1 MET 68 H 0.06 0.45 0.11 -0.55 8.47 8.54 3fm7A1 MET 68 HA 0.00 0.10 0.93 -0.75 4.52 4.80 3fm7A1 MET 68 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 3fm7A1 MET 68 HB3 0.04 -0.05 -0.21 -0.04 2.03 1.76 3fm7A1 MET 68 HG2 0.09 -0.04 0.09 -0.04 2.63 2.73 3fm7A1 MET 68 HG3 0.02 0.17 0.07 -0.04 2.56 2.79 3fm7A1 MET 68 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 3fm7A1 GLN 69 H -0.30 0.09 0.05 -0.55 8.47 7.77 3fm7A1 GLN 69 HA -0.59 0.03 0.48 -0.75 4.36 3.53 3fm7A1 GLN 69 HB2 -0.28 -0.03 0.11 -0.04 2.15 1.91 3fm7A1 GLN 69 HB3 -0.10 -0.02 0.01 -0.04 2.02 1.88 3fm7A1 GLN 69 HG2 -0.09 0.07 -0.22 -0.04 2.40 2.12 3fm7A1 GLN 69 HG3 -0.18 0.00 0.03 -0.04 2.39 2.20 3fm7A1 GLN 69 HE21 0.08 -0.00 -0.01 -0.04 6.97 6.99 3fm7A1 GLN 69 HE22 0.06 0.07 -0.04 -0.04 7.69 7.74 3fm7A1 LYS 70 H -0.19 0.53 0.35 -0.55 8.42 8.55 3fm7A1 LYS 70 HA -0.07 0.07 0.71 -0.75 4.32 4.28 3fm7A1 LYS 70 HB2 -0.18 0.49 -0.07 -0.04 1.87 2.07 3fm7A1 LYS 70 HB3 -0.15 0.02 0.11 -0.04 1.79 1.73 3fm7A1 LYS 70 HG2 -0.37 0.01 -0.06 -0.04 1.46 1.00 3fm7A1 LYS 70 HG3 -0.40 -0.27 -0.16 -0.04 1.46 0.58 3fm7A1 LYS 70 HD2 -0.33 -0.07 -0.71 -0.04 1.69 0.54 3fm7A1 LYS 70 HD3 -0.36 0.05 -0.18 -0.04 1.68 1.14 3fm7A1 LYS 70 HE2 -1.92 -0.03 -0.18 -0.04 2.99 0.82 3fm7A1 LYS 70 HE3 -0.78 -0.11 -0.62 -0.04 2.99 1.44 3fm7A1 ASN 71 H -0.03 0.29 0.10 -0.55 8.53 8.35 3fm7A1 ASN 71 HA -0.02 0.19 0.56 -0.75 4.76 4.74 3fm7A1 ASN 71 HB2 -0.01 -0.04 -0.08 -0.04 2.88 2.71 3fm7A1 ASN 71 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.74 3fm7A1 ASN 71 HD21 0.01 0.01 -0.14 -0.04 7.03 6.87 3fm7A1 ASN 71 HD22 0.00 -0.06 -0.33 -0.04 7.74 7.31 3fm7A1 GLY 72 H 0.01 0.00 0.12 -0.55 8.43 8.01 3fm7A1 GLY 72 HA2 0.02 0.04 0.26 -0.51 4.01 3.82 3fm7A1 GLY 72 HA3 0.01 0.23 0.87 -0.51 4.01 4.60 3fm7A1 ALA 73 H 0.01 -0.06 0.15 -0.55 8.40 7.95 3fm7A1 ALA 73 HA 0.02 0.20 0.91 -0.75 4.34 4.71 3fm7A1 ALA 73 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 3fm7A1 GLY 74 H 0.03 0.12 0.13 -0.55 8.43 8.16 3fm7A1 GLY 74 HA2 -0.08 0.10 0.41 -0.51 4.01 3.93 3fm7A1 GLY 74 HA3 0.07 0.03 0.27 -0.51 4.01 3.86 3fm7A1 LEU 75 H -0.56 0.23 0.15 -0.55 8.37 7.65 3fm7A1 LEU 75 HA -0.17 0.15 0.90 -0.75 4.35 4.47 3fm7A1 LEU 75 HB2 -0.11 0.06 -0.25 -0.04 1.64 1.29 3fm7A1 LEU 75 HB3 -0.21 -0.01 0.01 -0.04 1.64 1.38 3fm7A1 LEU 75 HG -0.04 -0.00 -0.11 -0.04 1.64 1.45 3fm7A1 LEU 75 HD13 -0.07 -0.01 -0.28 -0.04 0.93 0.53 3fm7A1 LEU 75 HD23 -0.03 -0.08 0.04 -0.04 0.89 0.78 3fm7A1 HIS 76 H -0.02 0.28 0.12 -0.55 8.41 8.24 3fm7A1 HIS 76 HA -0.02 0.13 0.88 -0.75 4.63 4.87 3fm7A1 HIS 76 HB2 -0.01 0.01 -0.05 -0.04 3.26 3.17 3fm7A1 HIS 76 HB3 -0.01 0.05 -0.02 -0.04 3.20 3.17 3fm7A1 HIS 76 HD2 -0.01 0.06 -0.25 -0.04 6.97 6.73 3fm7A1 HIS 76 HE1 -0.02 0.02 -0.07 -0.04 7.75 7.64 3fm7A1 THR 77 H 0.06 0.21 0.16 -0.55 8.28 8.16 3fm7A1 THR 77 HA 0.04 0.23 0.91 -0.75 4.39 4.81 3fm7A1 THR 77 HB 0.04 -0.02 0.01 -0.04 4.32 4.31 3fm7A1 THR 77 HG23 0.02 -0.00 -0.27 -0.04 1.22 0.93 3fm7A1 ALA 78 H 0.03 0.28 0.13 -0.55 8.40 8.28 3fm7A1 ALA 78 HA 0.02 0.13 0.78 -0.75 4.34 4.52 3fm7A1 ALA 78 HB3 0.00 0.03 -0.09 -0.04 1.41 1.31 3fm7A1 SER 79 H 0.01 0.18 0.02 -0.55 8.46 8.11 3fm7A1 SER 79 HA 0.03 0.23 0.66 -0.75 4.49 4.66 3fm7A1 SER 79 HB2 0.10 0.03 -0.15 -0.04 3.95 3.90 3fm7A1 SER 79 HB3 0.04 -0.01 -0.04 -0.04 3.93 3.88 3fm7A1 SER 80 H -0.04 0.14 -0.11 -0.55 8.46 7.90 3fm7A1 SER 80 HA -0.07 0.11 0.69 -0.75 4.49 4.46 3fm7A1 SER 80 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.89 3fm7A1 SER 80 HB3 -0.07 0.04 -0.01 -0.04 3.93 3.85 3fm7A1 CYS 81 H -0.20 0.28 0.23 -0.55 8.50 8.26 3fm7A1 CYS 81 HA -0.23 0.17 0.72 -0.75 4.58 4.49 3fm7A1 CYS 81 HB2 -0.52 -0.01 -0.01 -0.04 2.97 2.38 3fm7A1 CYS 81 HB3 -0.39 0.03 -0.39 -0.04 2.97 2.18 3fm7A1 TYR 82 H -0.25 0.19 -0.01 -0.55 8.29 7.67 3fm7A1 TYR 82 HA -0.15 0.15 0.84 -0.75 4.56 4.64 3fm7A1 TYR 82 HB2 -0.10 0.03 -0.30 -0.04 3.06 2.65 3fm7A1 TYR 82 HB3 -0.09 -0.00 0.06 -0.04 2.98 2.91 3fm7A1 TYR 82 HD2 -0.01 0.00 -0.04 -0.04 7.15 7.06 3fm7A1 TYR 82 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.78 3fm7A1 TRP 83 H 0.03 0.30 0.19 -0.55 7.97 7.93 3fm7A1 TRP 83 HA -0.13 0.18 0.79 -0.75 4.62 4.71 3fm7A1 TRP 83 HB2 -0.05 -0.12 0.10 -0.04 3.23 3.12 3fm7A1 TRP 83 HB3 -0.02 0.06 -0.34 -0.04 3.23 2.88 3fm7A1 TRP 83 HD1 -0.11 -0.05 -0.27 -0.04 7.22 6.75 3fm7A1 TRP 83 HE1 -0.03 0.03 -0.17 -0.04 10.20 9.99 3fm7A1 TRP 83 HE3 0.04 0.02 -0.14 -0.04 7.59 7.46 3fm7A1 TRP 83 HZ2 -0.02 0.02 -0.12 -0.04 7.44 7.28 3fm7A1 TRP 83 HZ3 0.11 0.13 -0.23 -0.04 7.13 7.10 3fm7A1 TRP 83 HH2 -0.11 -0.05 -0.28 -0.04 7.19 6.71 3fm7A1 ASN 84 H 0.03 0.12 0.17 -0.55 8.53 8.31 3fm7A1 ASN 84 HA -0.06 0.17 0.78 -0.75 4.76 4.89 3fm7A1 ASN 84 HB2 -0.12 -0.04 0.31 -0.04 2.88 2.98 3fm7A1 ASN 84 HB3 -0.12 -0.06 0.16 -0.04 2.79 2.72 3fm7A1 ASN 84 HD21 -0.03 0.07 0.04 -0.04 7.03 7.08 3fm7A1 ASN 84 HD22 -0.06 -0.04 0.09 -0.04 7.74 7.69 3fm7A1 ASN 85 H -0.05 0.23 0.18 -0.55 8.53 8.35 3fm7A1 ASN 85 HA -0.22 0.12 0.03 -0.75 4.76 3.94 3fm7A1 ASN 85 HB2 0.02 -0.01 0.20 -0.04 2.88 3.05 3fm7A1 ASN 85 HB3 0.03 0.04 0.27 -0.04 2.79 3.08 3fm7A1 ASN 85 HD21 0.25 0.01 0.02 -0.04 7.03 7.26 3fm7A1 ASN 85 HD22 0.15 0.01 0.06 -0.04 7.74 7.92 3fm7A1 ASP 86 H -0.25 0.29 -0.12 -0.55 8.40 7.77 3fm7A1 ASP 86 HA -0.10 0.16 0.70 -0.75 4.63 4.64 3fm7A1 ASP 86 HB2 -0.05 0.03 0.01 -0.04 2.71 2.66 3fm7A1 ASP 86 HB3 -0.05 0.08 -0.16 -0.04 2.70 2.53 3fm7A1 THR 87 H -0.19 -0.07 0.16 -0.55 8.28 7.64 3fm7A1 THR 87 HA -0.04 0.23 0.93 -0.75 4.39 4.75 3fm7A1 THR 87 HB -0.03 0.08 0.05 -0.04 4.32 4.37 3fm7A1 THR 87 HG23 -0.07 -0.00 -0.02 -0.04 1.22 1.08 3fm7A1 ASP 88 H -0.41 0.12 0.30 -0.55 8.40 7.87 3fm7A1 ASP 88 HA -0.44 0.20 0.60 -0.75 4.63 4.23 3fm7A1 ASP 88 HB2 -1.35 -0.00 0.05 -0.04 2.71 1.37 3fm7A1 ASP 88 HB3 -0.54 0.16 0.22 -0.04 2.70 2.50 3fm7A1 GLY 89 H -1.05 0.58 0.31 -0.55 8.43 7.72 3fm7A1 GLY 89 HA2 -0.77 0.07 0.77 -0.51 4.01 3.57 3fm7A1 GLY 89 HA3 -1.37 0.07 0.03 -0.51 4.01 2.22 3fm7A1 SER 90 H 0.02 0.20 0.20 -0.55 8.46 8.33 3fm7A1 SER 90 HA -0.19 0.29 1.14 -0.75 4.49 4.98 3fm7A1 SER 90 HB2 -0.36 0.01 0.00 -0.04 3.95 3.56 3fm7A1 SER 90 HB3 0.30 -0.04 0.05 -0.04 3.93 4.20 3fm7A1 CYS 91 H -0.14 0.61 0.32 -0.55 8.50 8.74 3fm7A1 CYS 91 HA 0.04 0.10 0.61 -0.75 4.58 4.57 3fm7A1 CYS 91 HB2 0.14 0.03 -0.08 -0.04 2.97 3.02 3fm7A1 CYS 91 HB3 0.09 -0.00 0.05 -0.04 2.97 3.07 3fm7A1 THR 92 H -0.00 0.22 0.14 -0.55 8.28 8.09 3fm7A1 THR 92 HA 0.00 0.29 1.17 -0.75 4.39 5.10 3fm7A1 THR 92 HB 0.01 -0.03 0.05 -0.04 4.32 4.31 3fm7A1 THR 92 HG23 0.03 0.02 -0.14 -0.04 1.22 1.10 3fm7A1 VAL 93 H 0.04 0.72 0.38 -0.55 8.24 8.83 3fm7A1 VAL 93 HA 0.04 0.16 0.92 -0.75 4.13 4.50 3fm7A1 VAL 93 HB 0.07 0.03 -0.00 -0.04 2.12 2.17 3fm7A1 VAL 93 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.78 3fm7A1 VAL 93 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 3fm7A1 ARG 94 H 0.08 0.22 0.20 -0.55 8.46 8.41 3fm7A1 ARG 94 HA 0.12 0.21 1.13 -0.75 4.34 5.05 3fm7A1 ARG 94 HB2 0.05 -0.03 0.10 -0.04 1.90 1.98 3fm7A1 ARG 94 HB3 0.06 0.02 -0.01 -0.04 1.80 1.82 3fm7A1 ARG 94 HG2 0.03 0.05 -0.00 -0.04 1.67 1.71 3fm7A1 ARG 94 HG3 0.03 -0.05 -0.29 -0.04 1.67 1.33 3fm7A1 ARG 94 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.05 3fm7A1 ARG 94 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 3fm7A1 TRP 95 H 0.27 0.70 0.30 -0.55 7.97 8.69 3fm7A1 TRP 95 HA 0.04 0.11 0.69 -0.75 4.62 4.70 3fm7A1 TRP 95 HB2 0.02 0.06 -0.12 -0.04 3.23 3.15 3fm7A1 TRP 95 HB3 0.03 -0.05 -0.04 -0.04 3.23 3.13 3fm7A1 TRP 95 HD1 0.00 0.00 0.05 -0.04 7.22 7.24 3fm7A1 TRP 95 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.14 3fm7A1 TRP 95 HE3 0.02 -0.06 -0.23 -0.04 7.59 7.28 3fm7A1 TRP 95 HZ2 -0.03 0.05 -0.13 -0.04 7.44 7.29 3fm7A1 TRP 95 HZ3 -0.02 -0.08 -0.16 -0.04 7.13 6.83 3fm7A1 TRP 95 HH2 -0.06 -0.02 -0.16 -0.04 7.19 6.91 3fm7A1 GLU 96 H -0.73 0.27 0.22 -0.55 8.60 7.82 3fm7A1 GLU 96 HA -0.57 0.18 1.03 -0.75 4.29 4.18 3fm7A1 GLU 96 HB2 -0.44 0.09 0.12 -0.04 2.09 1.83 3fm7A1 GLU 96 HB3 0.10 -0.10 -0.01 -0.04 1.99 1.94 3fm7A1 GLU 96 HG2 -0.35 0.01 -0.04 -0.04 2.34 1.92 3fm7A1 GLU 96 HG3 -0.20 0.05 -0.05 -0.04 2.34 2.11 3fm7A1 ASN 97 H -0.62 0.00 0.20 -0.55 8.53 7.56 3fm7A1 ASN 97 HA -0.46 0.29 0.76 -0.75 4.76 4.59 3fm7A1 ASN 97 HB2 -0.16 -0.18 0.30 -0.04 2.88 2.80 3fm7A1 ASN 97 HB3 -0.29 0.17 0.10 -0.04 2.79 2.73 3fm7A1 ASN 97 HD21 -0.07 -0.05 0.08 -0.04 7.03 6.94 3fm7A1 ASN 97 HD22 -0.57 0.00 0.17 -0.04 7.74 7.30 3fm7A1 LYS 98 H -0.15 0.18 0.18 -0.55 8.42 8.07 3fm7A1 LYS 98 HA -0.18 0.25 0.82 -0.75 4.32 4.46 3fm7A1 LYS 98 HB2 -0.08 -0.01 0.10 -0.04 1.87 1.84 3fm7A1 LYS 98 HB3 -0.08 0.04 0.12 -0.04 1.79 1.82 3fm7A1 LYS 98 HG2 -0.07 0.02 0.02 -0.04 1.46 1.40 3fm7A1 LYS 98 HG3 -0.11 0.06 -0.03 -0.04 1.46 1.35 3fm7A1 LYS 98 HD2 -0.11 -0.11 -0.10 -0.04 1.69 1.33 3fm7A1 LYS 98 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 3fm7A1 LYS 98 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 3fm7A1 LYS 98 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.89 3fm7A1 THR 99 H -0.14 -0.03 0.05 -0.55 8.28 7.61 3fm7A1 THR 99 HA -0.06 0.27 0.87 -0.75 4.39 4.71 3fm7A1 THR 99 HB 0.04 0.02 0.07 -0.04 4.32 4.41 3fm7A1 THR 99 HG23 0.12 -0.12 0.15 -0.04 1.22 1.32 3fm7A1 MET 100 H -0.22 0.07 -0.07 -0.55 8.47 7.71 3fm7A1 MET 100 HA -0.18 0.18 0.75 -0.75 4.52 4.52 3fm7A1 MET 100 HB2 0.01 -0.12 -0.28 -0.04 2.15 1.73 3fm7A1 MET 100 HB3 0.05 0.05 -0.19 -0.04 2.03 1.90 3fm7A1 MET 100 HG2 -0.37 -0.05 -0.29 -0.04 2.63 1.88 3fm7A1 MET 100 HG3 0.13 -0.04 -0.21 -0.04 2.56 2.40 3fm7A1 MET 100 HE3 0.19 -0.10 -0.25 -0.04 2.10 1.89 3fm7A1 TYR 101 H -0.08 0.30 0.11 -0.55 8.29 8.07 3fm7A1 TYR 101 HA -0.10 0.11 0.89 -0.75 4.56 4.71 3fm7A1 TYR 101 HB2 -0.05 0.04 0.14 -0.04 3.06 3.15 3fm7A1 TYR 101 HB3 -0.03 0.03 -0.07 -0.04 2.98 2.88 3fm7A1 TYR 101 HD2 -0.08 0.02 0.02 -0.04 7.15 7.06 3fm7A1 TYR 101 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.70 3fm7A1 CYS 102 H 0.19 0.50 0.28 -0.55 8.50 8.92 3fm7A1 CYS 102 HA 0.19 0.24 1.00 -0.75 4.58 5.26 3fm7A1 CYS 102 HB2 0.38 -0.11 -0.14 -0.04 2.97 3.05 3fm7A1 CYS 102 HB3 0.55 0.16 0.11 -0.04 2.97 3.74 3fm7A1 ILE 103 H 0.14 0.37 0.24 -0.55 8.25 8.46 3fm7A1 ILE 103 HA 0.11 0.22 1.07 -0.75 4.18 4.82 3fm7A1 ILE 103 HB 0.06 -0.01 -0.11 -0.04 1.89 1.78 3fm7A1 ILE 103 HG12 0.06 0.01 -0.38 -0.04 1.49 1.14 3fm7A1 ILE 103 HG13 0.10 0.15 0.02 -0.04 1.21 1.44 3fm7A1 ILE 103 HG23 0.03 0.03 -0.13 -0.04 0.93 0.82 3fm7A1 ILE 103 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 3fm7A1 VAL 104 H 0.08 0.63 0.38 -0.55 8.24 8.78 3fm7A1 VAL 104 HA 0.08 0.22 1.19 -0.75 4.13 4.87 3fm7A1 VAL 104 HB 0.06 -0.02 0.04 -0.04 2.12 2.16 3fm7A1 VAL 104 HG13 0.05 0.05 -0.10 -0.04 0.97 0.92 3fm7A1 VAL 104 HG23 0.08 -0.04 -0.18 -0.04 0.95 0.76 3fm7A1 SER 105 H 0.09 0.67 0.43 -0.55 8.46 9.10 3fm7A1 SER 105 HA 0.01 0.29 1.01 -0.75 4.49 5.05 3fm7A1 SER 105 HB2 -0.04 0.02 0.02 -0.04 3.95 3.90 3fm7A1 SER 105 HB3 0.04 -0.02 -0.04 -0.04 3.93 3.87 3fm7A1 VAL 106 H -0.08 0.62 0.41 -0.55 8.24 8.64 3fm7A1 VAL 106 HA 0.19 0.20 1.09 -0.75 4.13 4.86 3fm7A1 VAL 106 HB 0.11 -0.04 0.03 -0.04 2.12 2.18 3fm7A1 VAL 106 HG13 0.22 0.01 -0.12 -0.04 0.97 1.03 3fm7A1 VAL 106 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.72 3fm7A1 PHE 107 H 0.38 1.02 0.44 -0.55 8.34 9.63 3fm7A1 PHE 107 HA 0.16 0.21 1.16 -0.75 4.62 5.39 3fm7A1 PHE 107 HB2 0.11 -0.09 0.16 -0.04 3.15 3.29 3fm7A1 PHE 107 HB3 0.18 0.01 -0.04 -0.04 3.06 3.16 3fm7A1 PHE 107 HD2 0.06 0.03 -0.20 -0.04 7.28 7.12 3fm7A1 PHE 107 HE2 -0.14 -0.01 -0.17 -0.04 7.38 7.01 3fm7A1 PHE 107 HZ -0.06 -0.01 -0.15 -0.04 7.32 7.07 3fm7A1 GLY 108 H -0.12 0.53 0.34 -0.55 8.43 8.63 3fm7A1 GLY 108 HA2 -0.21 0.53 1.16 -0.51 4.01 4.98 3fm7A1 GLY 108 HA3 -0.25 -0.00 0.42 -0.51 4.01 3.67 3fm7A1 LEU 109 H -0.03 0.46 0.34 -0.55 8.37 8.60 3fm7A1 LEU 109 HA -0.00 0.05 0.87 -0.75 4.35 4.51 3fm7A1 LEU 109 HB2 0.07 0.07 0.02 -0.04 1.64 1.76 3fm7A1 LEU 109 HB3 0.11 -0.17 0.19 -0.04 1.64 1.72 3fm7A1 LEU 109 HG 0.40 0.04 -0.21 -0.04 1.64 1.83 3fm7A1 LEU 109 HD13 0.18 -0.13 -0.61 -0.04 0.93 0.32 3fm7A1 LEU 109 HD23 0.16 -0.00 -0.07 -0.04 0.89 0.93 3fm7A1 ALA 110 H 0.02 -0.00 0.18 -0.55 8.40 8.05 3fm7A1 ALA 110 HA -0.10 0.17 0.03 -0.75 4.34 3.69 3fm7A1 ALA 110 HB3 -0.05 -0.04 0.13 -0.04 1.41 1.41 3fm7A1 VAL 111 H -0.12 0.05 0.11 -0.55 8.24 7.73 3fm7A1 VAL 111 HA -0.08 0.05 0.28 -0.75 4.13 3.64 3fm7A1 VAL 111 HB -0.02 -0.00 -0.21 -0.04 2.12 1.85 3fm7A1 VAL 111 HG13 -0.02 0.01 0.03 -0.04 0.97 0.95 3fm7A1 VAL 111 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.88