============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 4 1.040 -12.105 -3.592 -13.367 -99.200 -91.000 TRP6 4 1.020 -12.537 -1.287 -12.872 -99.200 -91.000 TYR 11 0.840 -3.767 5.366 -18.359 -99.200 -91.000 TYR 16 0.840 3.192 13.699 -15.494 -99.200 -91.000 HIS 22 0.900 6.144 16.517 -15.711 -99.200 -91.000 PHE 29 1.000 2.276 5.272 -13.563 -99.200 -91.000 PHE 33 1.000 -2.530 1.206 -17.838 -99.200 -91.000 TRP 36 1.040 -0.549 -6.050 -15.606 -99.200 -91.000 TRP6 36 1.020 -0.626 -8.255 -14.667 -99.200 -91.000 PHE 44 1.000 -5.938 -1.668 -19.423 -99.200 -91.000 HIS 48 0.900 -4.662 14.119 -24.566 -99.200 -91.000 PHE 58 1.000 4.021 9.212 -7.920 -99.200 -91.000 HIS 63 0.900 -3.377 8.739 2.229 -99.200 -91.000 PHE 66 1.000 -10.387 6.459 9.324 -99.200 -91.000 TYR 67 0.840 -5.952 1.290 10.593 -99.200 -91.000 PHE 69 1.000 0.917 5.720 1.817 -99.200 -91.000 HIS 78 0.900 -3.659 2.940 -0.454 -99.200 -91.000 PHE 80 1.000 -9.566 2.607 -0.768 -99.200 -91.000 TYR 86 0.840 -12.655 6.375 -2.140 -99.200 -91.000 HIS 91 0.900 -4.673 7.590 -2.780 -99.200 -91.000 PHE 92 1.000 1.832 4.350 -7.631 -99.200 -91.000 TRP 98 1.040 7.640 7.049 -5.948 -99.200 -91.000 TRP6 98 1.020 6.870 4.810 -5.587 -99.200 -91.000 TYR 105 0.840 11.113 0.457 -1.532 -99.200 -91.000 PHE 108 1.000 6.970 -2.663 -15.383 -99.200 -91.000 HIS 113 0.900 1.705 -6.026 -5.609 -99.200 -91.000 PHE 115 1.000 -2.236 -0.360 -13.578 -99.200 -91.000 HIS 117 0.900 -2.837 -6.695 -4.959 -99.200 -91.000 HIS 123 0.900 -1.062 -9.625 -1.755 -99.200 -91.000 PHE 132 1.000 7.356 -13.858 -3.622 -99.200 -91.000 TYR 135 0.840 10.897 -3.384 -5.010 -99.200 -91.000 TYR 137 0.840 15.976 -3.930 -10.982 -99.200 -91.000 HIS 142 0.900 14.501 -9.122 -23.840 -99.200 -91.000 PHE 143 1.000 8.367 -10.181 -15.021 -99.200 -91.000 TYR 157 0.840 -10.272 -9.376 -16.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fm1A4 THR 7 H -0.04 0.07 0.02 -0.55 8.28 7.78 1fm1A4 THR 7 HA -0.04 -0.10 0.15 -0.75 4.39 3.65 1fm1A4 THR 7 HB -0.03 0.04 0.19 -0.04 4.32 4.48 1fm1A4 THR 7 HG23 -0.03 0.00 0.04 -0.04 1.22 1.19 1fm1A4 LEU 8 H -0.05 0.03 0.11 -0.55 8.37 7.91 1fm1A4 LEU 8 HA -0.08 -0.01 0.43 -0.75 4.35 3.93 1fm1A4 LEU 8 HB2 -0.06 0.03 0.12 -0.04 1.64 1.70 1fm1A4 LEU 8 HB3 -0.11 0.03 0.05 -0.04 1.64 1.57 1fm1A4 LEU 8 HG -0.04 -0.08 0.12 -0.04 1.64 1.59 1fm1A4 LEU 8 HD13 -0.04 0.01 0.04 -0.04 0.93 0.89 1fm1A4 LEU 8 HD23 -0.07 -0.00 0.02 -0.04 0.89 0.80 1fm1A4 LYS 9 H -0.12 0.14 0.23 -0.55 8.42 8.11 1fm1A4 LYS 9 HA -0.03 0.15 0.48 -0.75 4.32 4.17 1fm1A4 LYS 9 HB2 -0.32 -0.01 0.00 -0.04 1.87 1.50 1fm1A4 LYS 9 HB3 -0.27 0.18 -0.27 -0.04 1.79 1.39 1fm1A4 LYS 9 HG2 -0.09 -0.08 -0.03 -0.04 1.46 1.22 1fm1A4 LYS 9 HG3 -0.04 -0.04 -0.38 -0.04 1.46 0.95 1fm1A4 LYS 9 HD2 -0.06 -0.12 -0.07 -0.04 1.69 1.40 1fm1A4 LYS 9 HD3 -0.17 0.10 -0.06 -0.04 1.68 1.51 1fm1A4 LYS 9 HE2 -0.08 -0.05 0.01 -0.04 2.99 2.83 1fm1A4 LYS 9 HE3 -0.14 0.09 -0.08 -0.04 2.99 2.82 1fm1A4 TRP 10 H 0.52 0.19 0.09 -0.55 7.97 8.23 1fm1A4 TRP 10 HA 0.05 -0.02 0.57 -0.75 4.62 4.47 1fm1A4 TRP 10 HB2 0.19 0.03 0.12 -0.04 3.23 3.53 1fm1A4 TRP 10 HB3 0.08 0.06 0.04 -0.04 3.23 3.37 1fm1A4 TRP 10 HD1 0.24 0.01 0.06 -0.04 7.22 7.49 1fm1A4 TRP 10 HE1 0.10 0.37 0.04 -0.04 10.20 10.68 1fm1A4 TRP 10 HE3 0.05 -0.05 0.05 -0.04 7.59 7.60 1fm1A4 TRP 10 HZ2 0.08 0.03 0.02 -0.04 7.44 7.53 1fm1A4 TRP 10 HZ3 0.05 -0.02 0.04 -0.04 7.13 7.16 1fm1A4 TRP 10 HH2 0.07 0.14 -0.02 -0.04 7.19 7.33 1fm1A4 SER 11 H 0.10 0.09 0.21 -0.55 8.46 8.32 1fm1A4 SER 11 HA 0.08 0.13 0.41 -0.75 4.49 4.35 1fm1A4 SER 11 HB2 0.04 -0.02 0.05 -0.04 3.95 3.99 1fm1A4 SER 11 HB3 0.02 0.04 0.13 -0.04 3.93 4.07 1fm1A4 LYS 12 H 0.22 0.01 -0.06 -0.55 8.42 8.04 1fm1A4 LYS 12 HA 0.08 0.09 0.70 -0.75 4.32 4.43 1fm1A4 LYS 12 HB2 0.07 -0.05 0.10 -0.04 1.87 1.94 1fm1A4 LYS 12 HB3 0.10 -0.02 0.08 -0.04 1.79 1.91 1fm1A4 LYS 12 HG2 0.29 -0.11 0.14 -0.04 1.46 1.74 1fm1A4 LYS 12 HG3 0.23 0.13 0.04 -0.04 1.46 1.82 1fm1A4 LYS 12 HD2 0.10 0.06 0.05 -0.04 1.69 1.87 1fm1A4 LYS 12 HD3 0.14 -0.06 0.04 -0.04 1.68 1.76 1fm1A4 LYS 12 HE2 0.49 -0.03 0.05 -0.04 2.99 3.46 1fm1A4 LYS 12 HE3 0.30 0.07 0.07 -0.04 2.99 3.39 1fm1A4 MET 13 H 0.04 0.12 0.16 -0.55 8.47 8.24 1fm1A4 MET 13 HA 0.01 0.21 0.57 -0.75 4.52 4.56 1fm1A4 MET 13 HB2 -0.02 -0.04 0.05 -0.04 2.15 2.09 1fm1A4 MET 13 HB3 -0.02 0.05 0.08 -0.04 2.03 2.10 1fm1A4 MET 13 HG2 0.04 -0.07 0.09 -0.04 2.63 2.65 1fm1A4 MET 13 HG3 0.05 0.02 0.01 -0.04 2.56 2.60 1fm1A4 MET 13 HE3 0.19 -0.00 -0.04 -0.04 2.10 2.21 1fm1A4 ASN 14 H -0.03 -0.03 -0.26 -0.55 8.53 7.66 1fm1A4 ASN 14 HA -0.17 0.17 0.86 -0.75 4.76 4.86 1fm1A4 ASN 14 HB2 -0.04 -0.06 0.10 -0.04 2.88 2.84 1fm1A4 ASN 14 HB3 -0.08 0.03 -0.00 -0.04 2.79 2.69 1fm1A4 ASN 14 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 1fm1A4 ASN 14 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1fm1A4 LEU 15 H -0.27 0.58 0.34 -0.55 8.37 8.47 1fm1A4 LEU 15 HA -0.17 0.09 0.82 -0.75 4.35 4.33 1fm1A4 LEU 15 HB2 -0.43 0.03 -0.06 -0.04 1.64 1.14 1fm1A4 LEU 15 HB3 -0.22 -0.02 -0.00 -0.04 1.64 1.36 1fm1A4 LEU 15 HG -0.40 -0.05 -0.83 -0.04 1.64 0.31 1fm1A4 LEU 15 HD13 -0.65 0.00 -0.14 -0.04 0.93 0.10 1fm1A4 LEU 15 HD23 -0.83 0.04 0.00 -0.04 0.89 0.07 1fm1A4 THR 16 H -0.04 0.18 0.26 -0.55 8.28 8.12 1fm1A4 THR 16 HA -0.05 0.20 0.99 -0.75 4.39 4.77 1fm1A4 THR 16 HB -0.13 0.11 0.12 -0.04 4.32 4.38 1fm1A4 THR 16 HG23 -0.08 -0.00 -0.23 -0.04 1.22 0.87 1fm1A4 TYR 17 H -0.39 0.45 0.30 -0.55 8.29 8.11 1fm1A4 TYR 17 HA 0.00 0.17 0.76 -0.75 4.56 4.74 1fm1A4 TYR 17 HB2 0.08 0.15 0.10 -0.04 3.06 3.35 1fm1A4 TYR 17 HB3 0.12 0.01 -0.21 -0.04 2.98 2.85 1fm1A4 TYR 17 HD2 -0.18 -0.01 -0.33 -0.04 7.15 6.59 1fm1A4 TYR 17 HE2 -0.32 -0.00 -0.25 -0.04 6.85 6.24 1fm1A4 ARG 18 H 0.11 0.49 0.26 -0.55 8.46 8.76 1fm1A4 ARG 18 HA -0.09 0.11 0.80 -0.75 4.34 4.40 1fm1A4 ARG 18 HB2 -0.07 0.03 -0.25 -0.04 1.90 1.57 1fm1A4 ARG 18 HB3 -0.02 -0.08 -0.01 -0.04 1.80 1.64 1fm1A4 ARG 18 HG2 -0.04 0.01 -0.40 -0.04 1.67 1.20 1fm1A4 ARG 18 HG3 -0.04 0.15 -0.01 -0.04 1.67 1.73 1fm1A4 ARG 18 HD2 -0.03 0.08 -0.28 -0.04 3.22 2.95 1fm1A4 ARG 18 HD3 -0.02 -0.09 -0.10 -0.04 3.22 2.97 1fm1A4 ILE 19 H -0.00 0.18 0.11 -0.55 8.25 7.99 1fm1A4 ILE 19 HA -0.17 0.11 0.81 -0.75 4.18 4.18 1fm1A4 ILE 19 HB -0.08 0.01 0.10 -0.04 1.89 1.87 1fm1A4 ILE 19 HG12 -0.27 0.03 -0.06 -0.04 1.49 1.15 1fm1A4 ILE 19 HG13 0.11 -0.04 -0.07 -0.04 1.21 1.17 1fm1A4 ILE 19 HG23 -0.27 -0.02 -0.18 -0.04 0.93 0.41 1fm1A4 ILE 19 HD13 0.36 -0.00 -0.08 -0.04 0.88 1.12 1fm1A4 VAL 20 H -0.16 0.82 0.44 -0.55 8.24 8.79 1fm1A4 VAL 20 HA -0.10 0.06 0.47 -0.75 4.13 3.81 1fm1A4 VAL 20 HB -0.10 -0.04 0.27 -0.04 2.12 2.21 1fm1A4 VAL 20 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.82 1fm1A4 VAL 20 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 1fm1A4 ASN 21 H -0.20 0.19 0.06 -0.55 8.53 8.03 1fm1A4 ASN 21 HA -0.45 0.13 0.50 -0.75 4.76 4.18 1fm1A4 ASN 21 HB2 -0.06 0.00 -0.03 -0.04 2.88 2.75 1fm1A4 ASN 21 HB3 -0.07 0.18 -0.25 -0.04 2.79 2.61 1fm1A4 ASN 21 HD21 0.04 0.06 -0.09 -0.04 7.03 6.99 1fm1A4 ASN 21 HD22 0.15 0.02 0.03 -0.04 7.74 7.90 1fm1A4 TYR 22 H -0.33 0.21 0.06 -0.55 8.29 7.68 1fm1A4 TYR 22 HA 0.03 0.10 0.80 -0.75 4.56 4.74 1fm1A4 TYR 22 HB2 -0.24 0.02 0.13 -0.04 3.06 2.92 1fm1A4 TYR 22 HB3 -0.02 0.03 -0.02 -0.04 2.98 2.93 1fm1A4 TYR 22 HD2 -0.66 0.01 -0.01 -0.04 7.15 6.44 1fm1A4 TYR 22 HE2 -0.10 0.03 -0.04 -0.04 6.85 6.70 1fm1A4 THR 23 H -0.40 0.14 0.09 -0.55 8.28 7.56 1fm1A4 THR 23 HA -0.15 0.11 0.34 -0.75 4.39 3.94 1fm1A4 THR 23 HB -1.02 0.07 0.14 -0.04 4.32 3.47 1fm1A4 THR 23 HG23 -0.73 -0.01 0.09 -0.04 1.22 0.53 1fm1A4 PRO 24 HA 0.07 0.10 0.37 -0.51 4.44 4.47 1fm1A4 PRO 24 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 1fm1A4 PRO 24 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 1fm1A4 PRO 24 HG2 0.02 0.05 0.07 -0.04 2.03 2.12 1fm1A4 PRO 24 HG3 0.03 0.03 0.10 -0.04 2.03 2.15 1fm1A4 PRO 24 HD2 -0.03 0.09 0.23 -0.04 3.68 3.94 1fm1A4 PRO 24 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 1fm1A4 ASP 25 H -0.03 -0.09 -1.11 -0.55 8.40 6.63 1fm1A4 ASP 25 HA 0.03 0.03 0.37 -0.75 4.63 4.30 1fm1A4 ASP 25 HB2 0.05 -0.04 0.08 -0.04 2.71 2.75 1fm1A4 ASP 25 HB3 0.09 0.11 0.10 -0.04 2.70 2.97 1fm1A4 MET 26 H 0.03 0.45 -0.17 -0.55 8.47 8.24 1fm1A4 MET 26 HA 0.04 0.13 0.75 -0.75 4.52 4.68 1fm1A4 MET 26 HB2 0.06 -0.01 -0.07 -0.04 2.15 2.09 1fm1A4 MET 26 HB3 0.05 -0.15 0.07 -0.04 2.03 1.96 1fm1A4 MET 26 HG2 0.05 0.06 0.05 -0.04 2.63 2.74 1fm1A4 MET 26 HG3 0.08 0.18 -0.39 -0.04 2.56 2.39 1fm1A4 MET 26 HE3 0.11 0.01 -0.25 -0.04 2.10 1.92 1fm1A4 THR 27 H 0.03 0.06 0.13 -0.55 8.28 7.96 1fm1A4 THR 27 HA 0.02 0.20 0.49 -0.75 4.39 4.34 1fm1A4 THR 27 HB -0.05 -0.04 0.16 -0.04 4.32 4.35 1fm1A4 THR 27 HG23 -0.02 0.05 0.07 -0.04 1.22 1.27 1fm1A4 HIS 28 H -0.06 0.21 0.19 -0.55 8.41 8.20 1fm1A4 HIS 28 HA -0.44 0.12 0.40 -0.75 4.63 3.95 1fm1A4 HIS 28 HB2 -0.26 -0.04 0.14 -0.04 3.26 3.06 1fm1A4 HIS 28 HB3 -0.83 0.06 0.04 -0.04 3.20 2.42 1fm1A4 HIS 28 HD2 -0.10 0.03 0.04 -0.04 6.97 6.89 1fm1A4 HIS 28 HE1 0.15 0.09 0.05 -0.04 7.75 7.99 1fm1A4 SER 29 H -0.03 0.09 -0.13 -0.55 8.46 7.84 1fm1A4 SER 29 HA -0.02 0.11 0.38 -0.75 4.49 4.20 1fm1A4 SER 29 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.89 1fm1A4 SER 29 HB3 -0.00 0.06 -0.01 -0.04 3.93 3.94 1fm1A4 GLU 30 H 0.01 0.07 -0.37 -0.55 8.60 7.77 1fm1A4 GLU 30 HA 0.02 0.07 0.40 -0.75 4.29 4.03 1fm1A4 GLU 30 HB2 0.03 0.10 0.08 -0.04 2.09 2.27 1fm1A4 GLU 30 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1fm1A4 GLU 30 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1fm1A4 GLU 30 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 1fm1A4 VAL 31 H 0.05 0.43 -0.22 -0.55 8.24 7.95 1fm1A4 VAL 31 HA 0.02 -0.00 0.36 -0.75 4.13 3.75 1fm1A4 VAL 31 HB 0.23 0.10 0.09 -0.04 2.12 2.50 1fm1A4 VAL 31 HG13 0.42 -0.01 -0.11 -0.04 0.97 1.24 1fm1A4 VAL 31 HG23 0.11 0.02 -0.06 -0.04 0.95 0.98 1fm1A4 GLU 32 H 0.07 0.49 -0.23 -0.55 8.60 8.39 1fm1A4 GLU 32 HA 0.30 0.02 0.36 -0.75 4.29 4.22 1fm1A4 GLU 32 HB2 0.06 0.09 0.18 -0.04 2.09 2.38 1fm1A4 GLU 32 HB3 0.12 -0.01 -0.02 -0.04 1.99 2.04 1fm1A4 GLU 32 HG2 0.18 -0.01 0.01 -0.04 2.34 2.47 1fm1A4 GLU 32 HG3 -0.03 0.13 0.06 -0.04 2.34 2.46 1fm1A4 LYS 33 H 0.07 0.45 -0.08 -0.55 8.42 8.31 1fm1A4 LYS 33 HA 0.10 0.03 0.41 -0.75 4.32 4.11 1fm1A4 LYS 33 HB2 0.03 -0.01 0.03 -0.04 1.87 1.89 1fm1A4 LYS 33 HB3 0.04 0.01 0.10 -0.04 1.79 1.90 1fm1A4 LYS 33 HG2 0.03 0.19 0.18 -0.04 1.46 1.82 1fm1A4 LYS 33 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 1fm1A4 LYS 33 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1fm1A4 LYS 33 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1fm1A4 LYS 33 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1fm1A4 LYS 33 HE3 0.01 0.00 0.06 -0.04 2.99 3.02 1fm1A4 ALA 34 H 0.03 0.38 -0.38 -0.55 8.40 7.88 1fm1A4 ALA 34 HA 0.07 -0.01 0.36 -0.75 4.34 4.02 1fm1A4 ALA 34 HB3 -0.15 0.02 0.07 -0.04 1.41 1.30 1fm1A4 PHE 35 H 0.01 0.49 -0.15 -0.55 8.34 8.14 1fm1A4 PHE 35 HA 0.05 0.02 0.41 -0.75 4.62 4.34 1fm1A4 PHE 35 HB2 0.14 0.11 0.09 -0.04 3.15 3.45 1fm1A4 PHE 35 HB3 0.14 -0.01 -0.06 -0.04 3.06 3.09 1fm1A4 PHE 35 HD2 0.08 0.04 -0.05 -0.04 7.28 7.30 1fm1A4 PHE 35 HE2 -0.16 -0.01 -0.08 -0.04 7.38 7.09 1fm1A4 PHE 35 HZ -0.92 -0.01 -0.09 -0.04 7.32 6.26 1fm1A4 LYS 36 H 0.25 0.48 -0.17 -0.55 8.42 8.42 1fm1A4 LYS 36 HA 0.28 0.02 0.36 -0.75 4.32 4.23 1fm1A4 LYS 36 HB2 0.14 0.05 0.16 -0.04 1.87 2.17 1fm1A4 LYS 36 HB3 0.13 -0.02 0.01 -0.04 1.79 1.87 1fm1A4 LYS 36 HG2 0.19 -0.02 0.00 -0.04 1.46 1.59 1fm1A4 LYS 36 HG3 0.23 0.20 0.05 -0.04 1.46 1.90 1fm1A4 LYS 36 HD2 0.11 -0.05 -0.12 -0.04 1.69 1.59 1fm1A4 LYS 36 HD3 0.10 0.00 -0.03 -0.04 1.68 1.72 1fm1A4 LYS 36 HE2 0.13 0.01 -0.04 -0.04 2.99 3.05 1fm1A4 LYS 36 HE3 0.17 -0.01 -0.08 -0.04 2.99 3.02 1fm1A4 LYS 37 H 0.15 0.63 -0.22 -0.55 8.42 8.43 1fm1A4 LYS 37 HA 0.09 0.01 0.41 -0.75 4.32 4.07 1fm1A4 LYS 37 HB2 0.25 0.14 0.16 -0.04 1.87 2.38 1fm1A4 LYS 37 HB3 0.06 -0.04 0.02 -0.04 1.79 1.80 1fm1A4 LYS 37 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1fm1A4 LYS 37 HG3 0.05 0.18 0.08 -0.04 1.46 1.72 1fm1A4 LYS 37 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.50 1fm1A4 LYS 37 HD3 -0.22 0.01 0.00 -0.04 1.68 1.43 1fm1A4 LYS 37 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.83 1fm1A4 LYS 37 HE3 -0.08 -0.05 -0.04 -0.04 2.99 2.78 1fm1A4 ALA 38 H 0.17 0.37 -0.30 -0.55 8.40 8.09 1fm1A4 ALA 38 HA -0.09 -0.01 0.38 -0.75 4.34 3.86 1fm1A4 ALA 38 HB3 -0.21 0.03 0.04 -0.04 1.41 1.23 1fm1A4 PHE 39 H -0.11 0.49 -0.14 -0.55 8.34 8.02 1fm1A4 PHE 39 HA -0.55 0.03 0.39 -0.75 4.62 3.73 1fm1A4 PHE 39 HB2 -0.19 0.08 0.12 -0.04 3.15 3.13 1fm1A4 PHE 39 HB3 -0.32 0.00 -0.02 -0.04 3.06 2.68 1fm1A4 PHE 39 HD2 -1.38 0.07 -0.12 -0.04 7.28 5.81 1fm1A4 PHE 39 HE2 -0.86 -0.02 -0.15 -0.04 7.38 6.31 1fm1A4 PHE 39 HZ -0.48 0.02 -0.15 -0.04 7.32 6.66 1fm1A4 LYS 40 H 0.09 0.55 -0.19 -0.55 8.42 8.32 1fm1A4 LYS 40 HA 0.08 0.03 0.38 -0.75 4.32 4.05 1fm1A4 LYS 40 HB2 0.07 -0.00 0.10 -0.04 1.87 1.99 1fm1A4 LYS 40 HB3 0.05 0.09 0.18 -0.04 1.79 2.07 1fm1A4 LYS 40 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 1fm1A4 LYS 40 HG3 0.01 0.01 -0.24 -0.04 1.46 1.21 1fm1A4 LYS 40 HD2 0.04 0.02 0.04 -0.04 1.69 1.75 1fm1A4 LYS 40 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 1fm1A4 LYS 40 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1fm1A4 LYS 40 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1fm1A4 VAL 41 H -0.02 0.58 -0.11 -0.55 8.24 8.15 1fm1A4 VAL 41 HA -0.10 0.01 0.42 -0.75 4.13 3.71 1fm1A4 VAL 41 HB -0.31 0.12 0.15 -0.04 2.12 2.04 1fm1A4 VAL 41 HG13 -0.51 -0.04 -0.08 -0.04 0.97 0.30 1fm1A4 VAL 41 HG23 0.07 0.05 0.04 -0.04 0.95 1.07 1fm1A4 TRP 42 H -0.09 0.43 -0.22 -0.55 7.97 7.54 1fm1A4 TRP 42 HA -0.03 0.03 0.61 -0.75 4.62 4.48 1fm1A4 TRP 42 HB2 -0.32 0.08 0.11 -0.04 3.23 3.06 1fm1A4 TRP 42 HB3 -0.11 -0.01 0.00 -0.04 3.23 3.07 1fm1A4 TRP 42 HD1 -0.49 0.13 -0.06 -0.04 7.22 6.76 1fm1A4 TRP 42 HE1 -0.12 -0.06 0.05 -0.04 10.20 10.03 1fm1A4 TRP 42 HE3 -0.01 0.03 0.03 -0.04 7.59 7.60 1fm1A4 TRP 42 HZ2 -0.04 0.00 -0.06 -0.04 7.44 7.30 1fm1A4 TRP 42 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.08 1fm1A4 TRP 42 HH2 0.00 -0.11 -0.01 -0.04 7.19 7.03 1fm1A4 SER 43 H 0.15 0.75 0.02 -0.55 8.46 8.84 1fm1A4 SER 43 HA 0.25 0.14 0.53 -0.75 4.49 4.66 1fm1A4 SER 43 HB2 0.20 0.01 0.12 -0.04 3.95 4.23 1fm1A4 SER 43 HB3 0.38 -0.08 0.12 -0.04 3.93 4.30 1fm1A4 ASP 44 H 0.06 0.24 -0.60 -0.55 8.40 7.55 1fm1A4 ASP 44 HA 0.04 -0.01 0.37 -0.75 4.63 4.27 1fm1A4 ASP 44 HB2 -0.02 0.12 0.11 -0.04 2.71 2.89 1fm1A4 ASP 44 HB3 -0.00 -0.10 0.01 -0.04 2.70 2.57 1fm1A4 VAL 45 H 0.08 0.19 -0.24 -0.55 8.24 7.71 1fm1A4 VAL 45 HA 0.05 0.14 0.78 -0.75 4.13 4.34 1fm1A4 VAL 45 HB 0.07 -0.02 0.05 -0.04 2.12 2.19 1fm1A4 VAL 45 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1fm1A4 VAL 45 HG23 0.14 0.00 -0.04 -0.04 0.95 1.02 1fm1A4 THR 46 H 0.11 0.30 0.00 -0.55 8.28 8.15 1fm1A4 THR 46 HA 0.02 0.16 0.72 -0.75 4.39 4.54 1fm1A4 THR 46 HB -0.18 -0.07 0.05 -0.04 4.32 4.07 1fm1A4 THR 46 HG23 0.08 0.01 -0.00 -0.04 1.22 1.26 1fm1A4 PRO 47 HA -0.00 0.12 0.35 -0.51 4.44 4.40 1fm1A4 PRO 47 HB2 -0.00 -0.04 0.10 -0.04 2.28 2.29 1fm1A4 PRO 47 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 1fm1A4 PRO 47 HG2 0.04 0.03 0.03 -0.04 2.03 2.09 1fm1A4 PRO 47 HG3 0.05 0.03 0.07 -0.04 2.03 2.13 1fm1A4 PRO 47 HD2 -0.01 0.06 0.19 -0.04 3.68 3.87 1fm1A4 PRO 47 HD3 0.05 0.28 0.22 -0.04 3.65 4.15 1fm1A4 LEU 48 H -0.11 -0.02 -0.90 -0.55 8.37 6.79 1fm1A4 LEU 48 HA -0.26 0.13 0.50 -0.75 4.35 3.97 1fm1A4 LEU 48 HB2 -0.30 -0.03 -0.05 -0.04 1.64 1.22 1fm1A4 LEU 48 HB3 -0.76 0.01 -0.08 -0.04 1.64 0.77 1fm1A4 LEU 48 HG -0.34 -0.07 -0.03 -0.04 1.64 1.15 1fm1A4 LEU 48 HD13 -0.44 -0.00 -0.05 -0.04 0.93 0.40 1fm1A4 LEU 48 HD23 -0.13 0.02 -0.01 -0.04 0.89 0.72 1fm1A4 ASN 49 H -0.38 0.41 0.31 -0.55 8.53 8.33 1fm1A4 ASN 49 HA -0.19 0.14 0.82 -0.75 4.76 4.78 1fm1A4 ASN 49 HB2 -0.18 -0.07 0.23 -0.04 2.88 2.82 1fm1A4 ASN 49 HB3 -0.13 -0.05 0.00 -0.04 2.79 2.58 1fm1A4 ASN 49 HD21 -0.08 -0.09 0.01 -0.04 7.03 6.83 1fm1A4 ASN 49 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 1fm1A4 PHE 50 H -0.01 0.20 0.11 -0.55 8.34 8.10 1fm1A4 PHE 50 HA -0.12 0.29 0.85 -0.75 4.62 4.88 1fm1A4 PHE 50 HB2 -0.25 -0.03 0.09 -0.04 3.15 2.92 1fm1A4 PHE 50 HB3 -0.58 -0.05 -0.11 -0.04 3.06 2.29 1fm1A4 PHE 50 HD2 -0.01 -0.00 -0.12 -0.04 7.28 7.11 1fm1A4 PHE 50 HE2 -0.04 0.06 -0.15 -0.04 7.38 7.21 1fm1A4 PHE 50 HZ -0.14 0.02 -0.15 -0.04 7.32 7.01 1fm1A4 THR 51 H -0.05 0.53 0.34 -0.55 8.28 8.55 1fm1A4 THR 51 HA -0.09 0.12 0.91 -0.75 4.39 4.58 1fm1A4 THR 51 HB -0.12 -0.01 0.10 -0.04 4.32 4.24 1fm1A4 THR 51 HG23 -0.14 -0.00 -0.10 -0.04 1.22 0.94 1fm1A4 ARG 52 H -0.22 0.14 0.14 -0.55 8.46 7.97 1fm1A4 ARG 52 HA -1.06 0.19 0.73 -0.75 4.34 3.45 1fm1A4 ARG 52 HB2 -0.34 -0.01 0.03 -0.04 1.90 1.55 1fm1A4 ARG 52 HB3 -0.17 -0.04 0.10 -0.04 1.80 1.65 1fm1A4 ARG 52 HG2 -0.13 0.00 -0.35 -0.04 1.67 1.15 1fm1A4 ARG 52 HG3 -0.48 0.10 0.04 -0.04 1.67 1.29 1fm1A4 ARG 52 HD2 0.11 -0.02 -0.05 -0.04 3.22 3.22 1fm1A4 ARG 52 HD3 0.18 -0.01 -0.05 -0.04 3.22 3.29 1fm1A4 LEU 53 H -0.38 0.49 0.27 -0.55 8.37 8.20 1fm1A4 LEU 53 HA -0.25 0.07 0.80 -0.75 4.35 4.23 1fm1A4 LEU 53 HB2 -0.13 0.02 -0.07 -0.04 1.64 1.42 1fm1A4 LEU 53 HB3 -0.10 0.12 -0.05 -0.04 1.64 1.57 1fm1A4 LEU 53 HG -0.20 0.01 -0.16 -0.04 1.64 1.25 1fm1A4 LEU 53 HD13 -0.08 -0.01 -0.17 -0.04 0.93 0.63 1fm1A4 LEU 53 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.62 1fm1A4 HIS 54 H -0.28 0.15 0.14 -0.55 8.41 7.87 1fm1A4 HIS 54 HA -0.02 0.04 0.39 -0.75 4.63 4.29 1fm1A4 HIS 54 HB2 -0.02 -0.04 0.12 -0.04 3.26 3.29 1fm1A4 HIS 54 HB3 -0.00 -0.00 0.03 -0.04 3.20 3.18 1fm1A4 HIS 54 HD2 -0.02 0.01 -0.10 -0.04 6.97 6.81 1fm1A4 HIS 54 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.71 1fm1A4 ASP 55 H 0.03 0.08 -0.11 -0.55 8.40 7.85 1fm1A4 ASP 55 HA 0.02 0.22 0.66 -0.75 4.63 4.77 1fm1A4 ASP 55 HB2 0.03 -0.05 -0.07 -0.04 2.71 2.58 1fm1A4 ASP 55 HB3 0.02 -0.06 0.07 -0.04 2.70 2.68 1fm1A4 GLY 56 H 0.00 0.09 0.08 -0.55 8.43 8.06 1fm1A4 GLY 56 HA2 0.00 -0.02 0.30 -0.51 4.01 3.79 1fm1A4 GLY 56 HA3 -0.01 0.17 0.63 -0.51 4.01 4.29 1fm1A4 ILE 57 H -0.00 0.09 0.10 -0.55 8.25 7.90 1fm1A4 ILE 57 HA 0.00 0.13 0.68 -0.75 4.18 4.24 1fm1A4 ILE 57 HB 0.01 -0.04 0.07 -0.04 1.89 1.90 1fm1A4 ILE 57 HG12 0.01 0.06 -0.06 -0.04 1.49 1.46 1fm1A4 ILE 57 HG13 0.01 -0.13 -0.07 -0.04 1.21 0.98 1fm1A4 ILE 57 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 1fm1A4 ILE 57 HD13 0.02 0.00 -0.02 -0.04 0.88 0.85 1fm1A4 ALA 58 H 0.01 0.15 0.02 -0.55 8.40 8.03 1fm1A4 ALA 58 HA -0.00 0.15 0.67 -0.75 4.34 4.40 1fm1A4 ALA 58 HB3 -0.02 0.01 -0.42 -0.04 1.41 0.94 1fm1A4 ASP 59 H 0.03 0.08 0.07 -0.55 8.40 8.03 1fm1A4 ASP 59 HA 0.12 0.04 0.39 -0.75 4.63 4.43 1fm1A4 ASP 59 HB2 0.03 -0.03 0.29 -0.04 2.71 2.96 1fm1A4 ASP 59 HB3 0.20 0.11 0.07 -0.04 2.70 3.03 1fm1A4 ILE 60 H 0.11 0.35 0.09 -0.55 8.25 8.25 1fm1A4 ILE 60 HA 0.11 0.45 0.82 -0.75 4.18 4.81 1fm1A4 ILE 60 HB 0.24 -0.12 0.16 -0.04 1.89 2.14 1fm1A4 ILE 60 HG12 0.20 0.31 0.05 -0.04 1.49 2.00 1fm1A4 ILE 60 HG13 0.08 -0.15 -0.14 -0.04 1.21 0.96 1fm1A4 ILE 60 HG23 0.11 0.02 -0.15 -0.04 0.93 0.87 1fm1A4 ILE 60 HD13 0.15 -0.03 -0.07 -0.04 0.88 0.89 1fm1A4 MET 61 H 0.04 0.33 0.09 -0.55 8.47 8.39 1fm1A4 MET 61 HA 0.02 0.07 0.96 -0.75 4.52 4.82 1fm1A4 MET 61 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.10 1fm1A4 MET 61 HB3 0.01 -0.05 0.03 -0.04 2.03 1.98 1fm1A4 MET 61 HG2 0.02 0.23 0.08 -0.04 2.63 2.91 1fm1A4 MET 61 HG3 0.02 -0.11 0.20 -0.04 2.56 2.63 1fm1A4 MET 61 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1fm1A4 ILE 62 H -0.09 0.51 0.37 -0.55 8.25 8.49 1fm1A4 ILE 62 HA -0.11 0.33 0.99 -0.75 4.18 4.64 1fm1A4 ILE 62 HB -0.45 -0.11 0.14 -0.04 1.89 1.43 1fm1A4 ILE 62 HG12 -0.24 0.07 -0.16 -0.04 1.49 1.13 1fm1A4 ILE 62 HG13 -0.15 0.02 -0.32 -0.04 1.21 0.72 1fm1A4 ILE 62 HG23 -0.72 -0.01 -0.10 -0.04 0.93 0.05 1fm1A4 ILE 62 HD13 -0.80 -0.02 -0.12 -0.04 0.88 -0.10 1fm1A4 SER 63 H -0.12 0.57 0.37 -0.55 8.46 8.73 1fm1A4 SER 63 HA -0.18 0.01 0.79 -0.75 4.49 4.36 1fm1A4 SER 63 HB2 -0.07 -0.00 0.07 -0.04 3.95 3.90 1fm1A4 SER 63 HB3 -0.08 0.03 -0.25 -0.04 3.93 3.58 1fm1A4 PHE 64 H 0.10 0.15 0.15 -0.55 8.34 8.20 1fm1A4 PHE 64 HA 0.03 0.16 0.93 -0.75 4.62 4.98 1fm1A4 PHE 64 HB2 -0.03 -0.05 0.16 -0.04 3.15 3.19 1fm1A4 PHE 64 HB3 0.05 0.06 -0.04 -0.04 3.06 3.09 1fm1A4 PHE 64 HD2 -0.11 0.11 -0.14 -0.04 7.28 7.10 1fm1A4 PHE 64 HE2 -1.23 0.05 0.01 -0.04 7.38 6.17 1fm1A4 PHE 64 HZ -0.61 -0.02 -0.04 -0.04 7.32 6.61 1fm1A4 GLY 65 H 0.02 0.68 0.35 -0.55 8.43 8.93 1fm1A4 GLY 65 HA2 0.00 0.16 0.80 -0.51 4.01 4.46 1fm1A4 GLY 65 HA3 -0.09 0.05 0.33 -0.51 4.01 3.79 1fm1A4 ILE 66 H 0.07 0.28 0.12 -0.55 8.25 8.18 1fm1A4 ILE 66 HA 0.01 0.01 0.80 -0.75 4.18 4.25 1fm1A4 ILE 66 HB 0.08 0.08 -0.01 -0.04 1.89 2.00 1fm1A4 ILE 66 HG12 0.05 -0.02 -0.08 -0.04 1.49 1.40 1fm1A4 ILE 66 HG13 0.06 -0.01 -0.59 -0.04 1.21 0.63 1fm1A4 ILE 66 HG23 0.06 -0.03 0.03 -0.04 0.93 0.96 1fm1A4 ILE 66 HD13 0.05 0.01 -0.06 -0.04 0.88 0.84 1fm1A4 LYS 67 H 0.09 0.08 0.08 -0.55 8.42 8.12 1fm1A4 LYS 67 HA 0.31 -0.01 0.30 -0.75 4.32 4.17 1fm1A4 LYS 67 HB2 0.10 0.02 0.12 -0.04 1.87 2.07 1fm1A4 LYS 67 HB3 0.10 -0.08 0.15 -0.04 1.79 1.92 1fm1A4 LYS 67 HG2 0.07 0.01 0.02 -0.04 1.46 1.52 1fm1A4 LYS 67 HG3 0.11 0.03 -0.06 -0.04 1.46 1.50 1fm1A4 LYS 67 HD2 0.17 0.06 -0.04 -0.04 1.69 1.83 1fm1A4 LYS 67 HD3 0.11 -0.07 -0.10 -0.04 1.68 1.58 1fm1A4 LYS 67 HE2 0.05 -0.06 -0.04 -0.04 2.99 2.90 1fm1A4 LYS 67 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.92 1fm1A4 GLU 68 H 0.12 0.03 0.06 -0.55 8.60 8.27 1fm1A4 GLU 68 HA 0.09 0.08 0.63 -0.75 4.29 4.33 1fm1A4 GLU 68 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.05 1fm1A4 GLU 68 HB3 0.02 0.03 0.12 -0.04 1.99 2.11 1fm1A4 GLU 68 HG2 0.07 0.03 0.04 -0.04 2.34 2.43 1fm1A4 GLU 68 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1fm1A4 HIS 69 H -0.17 0.04 0.23 -0.55 8.41 7.96 1fm1A4 HIS 69 HA 0.06 0.12 0.57 -0.75 4.63 4.62 1fm1A4 HIS 69 HB2 0.08 -0.02 0.18 -0.04 3.26 3.47 1fm1A4 HIS 69 HB3 0.13 0.11 -0.10 -0.04 3.20 3.30 1fm1A4 HIS 69 HD2 0.38 0.01 -0.08 -0.04 6.97 7.23 1fm1A4 HIS 69 HE1 -0.30 0.00 -0.08 -0.04 7.75 7.33 1fm1A4 GLY 70 H -0.13 0.06 0.10 -0.55 8.43 7.92 1fm1A4 GLY 70 HA2 -0.14 -0.00 0.30 -0.51 4.01 3.65 1fm1A4 GLY 70 HA3 -0.03 0.16 0.56 -0.51 4.01 4.19 1fm1A4 ASP 71 H -0.47 -0.09 -0.07 -0.55 8.40 7.23 1fm1A4 ASP 71 HA -0.07 0.16 0.82 -0.75 4.63 4.78 1fm1A4 ASP 71 HB2 -0.82 -0.08 -0.10 -0.04 2.71 1.67 1fm1A4 ASP 71 HB3 0.04 0.13 -0.08 -0.04 2.70 2.75 1fm1A4 PHE 72 H 0.22 0.13 0.07 -0.55 8.34 8.21 1fm1A4 PHE 72 HA -0.19 0.03 0.47 -0.75 4.62 4.17 1fm1A4 PHE 72 HB2 0.06 0.03 0.06 -0.04 3.15 3.27 1fm1A4 PHE 72 HB3 -0.37 -0.00 0.05 -0.04 3.06 2.69 1fm1A4 PHE 72 HD2 -0.11 0.00 0.04 -0.04 7.28 7.17 1fm1A4 PHE 72 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.29 1fm1A4 PHE 72 HZ -0.04 0.00 -0.03 -0.04 7.32 7.22 1fm1A4 TYR 73 H -0.38 0.03 0.13 -0.55 8.29 7.52 1fm1A4 TYR 73 HA -0.01 -0.03 0.33 -0.75 4.56 4.09 1fm1A4 TYR 73 HB2 -0.04 0.16 -0.04 -0.04 3.06 3.09 1fm1A4 TYR 73 HB3 -0.06 0.01 0.14 -0.04 2.98 3.04 1fm1A4 TYR 73 HD2 0.03 0.04 -0.12 -0.04 7.15 7.05 1fm1A4 TYR 73 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 1fm1A4 PRO 74 HA -0.16 0.09 0.18 -0.51 4.44 4.04 1fm1A4 PRO 74 HB2 0.10 -0.05 -0.00 -0.04 2.28 2.29 1fm1A4 PRO 74 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 1fm1A4 PRO 74 HG2 -0.00 0.04 -0.03 -0.04 2.03 1.99 1fm1A4 PRO 74 HG3 -0.07 -0.05 0.04 -0.04 2.03 1.91 1fm1A4 PRO 74 HD2 -0.05 0.04 0.10 -0.04 3.68 3.72 1fm1A4 PRO 74 HD3 -0.13 0.06 0.01 -0.04 3.65 3.54 1fm1A4 PHE 75 H 0.18 0.16 0.07 -0.55 8.34 8.20 1fm1A4 PHE 75 HA 0.01 0.16 0.60 -0.75 4.62 4.64 1fm1A4 PHE 75 HB2 0.05 -0.10 0.03 -0.04 3.15 3.08 1fm1A4 PHE 75 HB3 0.01 0.04 0.11 -0.04 3.06 3.19 1fm1A4 PHE 75 HD2 0.04 0.13 -0.06 -0.04 7.28 7.35 1fm1A4 PHE 75 HE2 -0.19 -0.01 -0.26 -0.04 7.38 6.88 1fm1A4 PHE 75 HZ 0.11 -0.02 -0.28 -0.04 7.32 7.09 1fm1A4 ASP 76 H 0.17 0.15 0.13 -0.55 8.40 8.31 1fm1A4 ASP 76 HA 0.07 0.16 0.68 -0.75 4.63 4.79 1fm1A4 ASP 76 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 1fm1A4 ASP 76 HB3 0.04 0.01 0.02 -0.04 2.70 2.74 1fm1A4 GLY 77 H 0.13 0.07 -0.13 -0.55 8.43 7.95 1fm1A4 GLY 77 HA2 0.04 -0.05 0.19 -0.51 4.01 3.68 1fm1A4 GLY 77 HA3 0.03 0.20 0.80 -0.51 4.01 4.53 1fm1A4 PRO 78 HA -0.07 0.03 0.26 -0.51 4.44 4.15 1fm1A4 PRO 78 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.29 1fm1A4 PRO 78 HB3 -0.04 0.09 0.06 -0.04 2.02 2.09 1fm1A4 PRO 78 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1fm1A4 PRO 78 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 1fm1A4 PRO 78 HD2 0.00 0.16 0.17 -0.04 3.68 3.97 1fm1A4 PRO 78 HD3 0.00 0.09 0.19 -0.04 3.65 3.90 1fm1A4 SER 79 H -0.00 0.06 -0.03 -0.55 8.46 7.94 1fm1A4 SER 79 HA -0.09 0.10 0.44 -0.75 4.49 4.18 1fm1A4 SER 79 HB2 0.06 0.00 0.05 -0.04 3.95 4.03 1fm1A4 SER 79 HB3 0.07 -0.02 0.05 -0.04 3.93 3.99 1fm1A4 GLY 80 H -0.11 0.14 0.08 -0.55 8.43 8.00 1fm1A4 GLY 80 HA2 -0.02 0.02 0.26 -0.51 4.01 3.75 1fm1A4 GLY 80 HA3 -0.00 0.11 0.79 -0.51 4.01 4.40 1fm1A4 LEU 81 H 0.06 0.09 0.07 -0.55 8.37 8.03 1fm1A4 LEU 81 HA 0.01 0.07 0.52 -0.75 4.35 4.19 1fm1A4 LEU 81 HB2 0.18 -0.08 0.17 -0.04 1.64 1.87 1fm1A4 LEU 81 HB3 0.20 0.04 -0.05 -0.04 1.64 1.79 1fm1A4 LEU 81 HG -0.02 -0.07 0.02 -0.04 1.64 1.53 1fm1A4 LEU 81 HD13 -0.17 0.02 -0.00 -0.04 0.93 0.73 1fm1A4 LEU 81 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 1fm1A4 LEU 82 H -0.05 0.21 0.29 -0.55 8.37 8.28 1fm1A4 LEU 82 HA -0.12 0.09 0.46 -0.75 4.35 4.03 1fm1A4 LEU 82 HB2 0.02 0.02 0.08 -0.04 1.64 1.73 1fm1A4 LEU 82 HB3 0.03 -0.06 0.08 -0.04 1.64 1.65 1fm1A4 LEU 82 HG -0.26 0.15 0.18 -0.04 1.64 1.67 1fm1A4 LEU 82 HD13 -0.28 -0.02 0.02 -0.04 0.93 0.61 1fm1A4 LEU 82 HD23 -1.23 -0.02 -0.07 -0.04 0.89 -0.47 1fm1A4 ALA 83 H 0.08 0.17 -0.05 -0.55 8.40 8.05 1fm1A4 ALA 83 HA 0.14 0.12 0.43 -0.75 4.34 4.27 1fm1A4 ALA 83 HB3 -0.62 0.02 0.00 -0.04 1.41 0.76 1fm1A4 HIS 84 H -0.10 0.52 0.32 -0.55 8.41 8.61 1fm1A4 HIS 84 HA -0.13 0.09 0.53 -0.75 4.63 4.37 1fm1A4 HIS 84 HB2 -0.21 0.03 0.08 -0.04 3.26 3.13 1fm1A4 HIS 84 HB3 -0.08 0.07 -0.28 -0.04 3.20 2.86 1fm1A4 HIS 84 HD2 0.20 -0.02 -0.11 -0.04 6.97 7.00 1fm1A4 HIS 84 HE1 -0.05 -0.00 -0.15 -0.04 7.75 7.51 1fm1A4 ALA 85 H -0.20 0.24 0.18 -0.55 8.40 8.08 1fm1A4 ALA 85 HA -0.40 0.10 0.76 -0.75 4.34 4.04 1fm1A4 ALA 85 HB3 -0.16 0.01 0.01 -0.04 1.41 1.23 1fm1A4 PHE 86 H 0.02 0.18 0.13 -0.55 8.34 8.13 1fm1A4 PHE 86 HA -0.04 0.12 0.68 -0.75 4.62 4.63 1fm1A4 PHE 86 HB2 -0.12 -0.06 0.17 -0.04 3.15 3.10 1fm1A4 PHE 86 HB3 0.01 0.09 0.05 -0.04 3.06 3.16 1fm1A4 PHE 86 HD2 -0.14 0.02 -0.01 -0.04 7.28 7.11 1fm1A4 PHE 86 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.30 1fm1A4 PHE 86 HZ 0.21 -0.04 -0.05 -0.04 7.32 7.41 1fm1A4 PRO 87 HA 0.01 0.13 0.32 -0.51 4.44 4.39 1fm1A4 PRO 87 HB2 -0.02 0.10 0.02 -0.04 2.28 2.33 1fm1A4 PRO 87 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1fm1A4 PRO 87 HG2 0.08 0.01 0.05 -0.04 2.03 2.13 1fm1A4 PRO 87 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 1fm1A4 PRO 87 HD2 0.32 0.02 0.22 -0.04 3.68 4.19 1fm1A4 PRO 87 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 1fm1A4 PRO 88 HA -0.46 0.04 0.36 -0.51 4.44 3.87 1fm1A4 PRO 88 HB2 -0.50 -0.04 -0.00 -0.04 2.28 1.70 1fm1A4 PRO 88 HB3 -1.41 0.03 0.04 -0.04 2.02 0.64 1fm1A4 PRO 88 HG2 -0.26 -0.04 -0.02 -0.04 2.03 1.66 1fm1A4 PRO 88 HG3 -0.33 0.23 0.03 -0.04 2.03 1.93 1fm1A4 PRO 88 HD2 -0.09 0.03 0.20 -0.04 3.68 3.78 1fm1A4 PRO 88 HD3 -0.02 0.23 0.21 -0.04 3.65 4.02 1fm1A4 GLY 89 H -0.31 0.30 0.15 -0.55 8.43 8.03 1fm1A4 GLY 89 HA2 -0.13 0.00 0.39 -0.51 4.01 3.76 1fm1A4 GLY 89 HA3 -0.04 0.01 0.38 -0.51 4.01 3.84 1fm1A4 PRO 90 HA 0.05 0.11 0.36 -0.51 4.44 4.44 1fm1A4 PRO 90 HB2 0.05 -0.12 0.19 -0.04 2.28 2.36 1fm1A4 PRO 90 HB3 0.03 0.06 0.19 -0.04 2.02 2.25 1fm1A4 PRO 90 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1fm1A4 PRO 90 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 1fm1A4 PRO 90 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 1fm1A4 PRO 90 HD3 -0.03 0.18 0.22 -0.04 3.65 3.98 1fm1A4 ASN 91 H 0.07 0.05 0.15 -0.55 8.53 8.25 1fm1A4 ASN 91 HA 0.09 0.22 0.43 -0.75 4.76 4.75 1fm1A4 ASN 91 HB2 0.06 -0.04 0.10 -0.04 2.88 2.96 1fm1A4 ASN 91 HB3 0.07 -0.11 0.11 -0.04 2.79 2.82 1fm1A4 ASN 91 HD21 0.06 -0.07 -0.07 -0.04 7.03 6.91 1fm1A4 ASN 91 HD22 0.04 -0.02 -0.07 -0.04 7.74 7.65 1fm1A4 TYR 92 H 0.14 -0.08 -0.16 -0.55 8.29 7.64 1fm1A4 TYR 92 HA -0.03 0.03 0.38 -0.75 4.56 4.19 1fm1A4 TYR 92 HB2 -0.06 -0.05 0.08 -0.04 3.06 2.99 1fm1A4 TYR 92 HB3 -0.09 -0.06 0.02 -0.04 2.98 2.81 1fm1A4 TYR 92 HD2 -0.19 -0.00 -0.15 -0.04 7.15 6.76 1fm1A4 TYR 92 HE2 -0.76 0.00 -0.04 -0.04 6.85 6.01 1fm1A4 GLY 93 H 0.12 -0.12 -0.50 -0.55 8.43 7.39 1fm1A4 GLY 93 HA2 0.02 -0.02 0.44 -0.51 4.01 3.94 1fm1A4 GLY 93 HA3 0.06 0.02 0.12 -0.51 4.01 3.70 1fm1A4 GLY 94 H 0.11 0.37 -0.00 -0.55 8.43 8.37 1fm1A4 GLY 94 HA2 0.25 0.03 0.30 -0.51 4.01 4.08 1fm1A4 GLY 94 HA3 0.39 0.07 0.43 -0.51 4.01 4.39 1fm1A4 ASP 95 H 0.00 -0.03 -0.46 -0.55 8.40 7.37 1fm1A4 ASP 95 HA -0.01 0.01 0.65 -0.75 4.63 4.53 1fm1A4 ASP 95 HB2 -0.08 -0.10 0.16 -0.04 2.71 2.65 1fm1A4 ASP 95 HB3 -0.14 0.28 0.11 -0.04 2.70 2.91 1fm1A4 ALA 96 H -0.02 0.42 0.28 -0.55 8.40 8.54 1fm1A4 ALA 96 HA -0.24 0.20 0.86 -0.75 4.34 4.40 1fm1A4 ALA 96 HB3 -0.09 -0.01 -0.09 -0.04 1.41 1.17 1fm1A4 HIS 97 H -0.30 0.68 0.34 -0.55 8.41 8.59 1fm1A4 HIS 97 HA -0.02 0.21 1.04 -0.75 4.63 5.10 1fm1A4 HIS 97 HB2 -0.16 0.03 0.12 -0.04 3.26 3.21 1fm1A4 HIS 97 HB3 0.14 -0.03 -0.04 -0.04 3.20 3.23 1fm1A4 HIS 97 HD2 -0.06 0.13 -0.38 -0.04 6.97 6.62 1fm1A4 HIS 97 HE1 0.31 0.03 -0.07 -0.04 7.75 7.98 1fm1A4 PHE 98 H 0.06 0.55 0.47 -0.55 8.34 8.87 1fm1A4 PHE 98 HA -0.01 0.24 1.02 -0.75 4.62 5.11 1fm1A4 PHE 98 HB2 -1.23 -0.03 0.04 -0.04 3.15 1.89 1fm1A4 PHE 98 HB3 -0.66 0.05 0.01 -0.04 3.06 2.42 1fm1A4 PHE 98 HD2 -0.95 0.03 -0.17 -0.04 7.28 6.16 1fm1A4 PHE 98 HE2 -0.25 -0.01 -0.18 -0.04 7.38 6.91 1fm1A4 PHE 98 HZ -0.09 0.01 -0.14 -0.04 7.32 7.06 1fm1A4 ASP 99 H 0.49 0.49 0.23 -0.55 8.40 9.06 1fm1A4 ASP 99 HA -0.31 0.07 0.52 -0.75 4.63 4.16 1fm1A4 ASP 99 HB2 0.06 0.08 0.22 -0.04 2.71 3.03 1fm1A4 ASP 99 HB3 -0.15 -0.18 0.03 -0.04 2.70 2.36 1fm1A4 ASP 100 H 0.08 0.80 0.39 -0.55 8.40 9.12 1fm1A4 ASP 100 HA 0.41 0.07 0.59 -0.75 4.63 4.94 1fm1A4 ASP 100 HB2 0.19 0.06 -0.11 -0.04 2.71 2.81 1fm1A4 ASP 100 HB3 0.10 -0.04 -0.03 -0.04 2.70 2.68 1fm1A4 ASP 101 H 0.03 0.04 -0.15 -0.55 8.40 7.77 1fm1A4 ASP 101 HA 0.01 0.12 0.54 -0.75 4.63 4.55 1fm1A4 ASP 101 HB2 -0.04 0.03 -0.05 -0.04 2.71 2.61 1fm1A4 ASP 101 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.66 1fm1A4 GLU 102 H -0.02 0.09 -0.54 -0.55 8.60 7.58 1fm1A4 GLU 102 HA -0.19 0.07 0.61 -0.75 4.29 4.03 1fm1A4 GLU 102 HB2 -0.67 0.15 0.02 -0.04 2.09 1.54 1fm1A4 GLU 102 HB3 -0.67 -0.08 0.03 -0.04 1.99 1.23 1fm1A4 GLU 102 HG2 -0.22 -0.03 0.05 -0.04 2.34 2.09 1fm1A4 GLU 102 HG3 -0.18 -0.15 -0.04 -0.04 2.34 1.92 1fm1A4 THR 103 H -0.29 0.09 0.08 -0.55 8.28 7.61 1fm1A4 THR 103 HA -0.13 0.18 0.75 -0.75 4.39 4.43 1fm1A4 THR 103 HB -0.14 -0.10 0.16 -0.04 4.32 4.21 1fm1A4 THR 103 HG23 -0.04 0.00 -0.20 -0.04 1.22 0.94 1fm1A4 TRP 104 H 0.02 0.22 0.07 -0.55 7.97 7.74 1fm1A4 TRP 104 HA 0.11 0.22 0.69 -0.75 4.62 4.88 1fm1A4 TRP 104 HB2 -0.07 -0.05 0.13 -0.04 3.23 3.19 1fm1A4 TRP 104 HB3 0.08 -0.06 0.00 -0.04 3.23 3.22 1fm1A4 TRP 104 HD1 -0.17 -0.03 0.04 -0.04 7.22 7.02 1fm1A4 TRP 104 HE1 0.27 0.78 0.13 -0.04 10.20 11.34 1fm1A4 TRP 104 HE3 0.24 -0.04 -0.05 -0.04 7.59 7.70 1fm1A4 TRP 104 HZ2 0.17 -0.15 0.22 -0.04 7.44 7.63 1fm1A4 TRP 104 HZ3 0.26 -0.02 -0.11 -0.04 7.13 7.21 1fm1A4 TRP 104 HH2 0.08 0.12 0.03 -0.04 7.19 7.37 1fm1A4 THR 105 H 0.25 0.40 0.24 -0.55 8.28 8.62 1fm1A4 THR 105 HA 0.12 0.14 0.76 -0.75 4.39 4.65 1fm1A4 THR 105 HB 0.05 0.09 -0.28 -0.04 4.32 4.13 1fm1A4 THR 105 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.09 1fm1A4 SER 106 H 0.09 0.18 0.15 -0.55 8.46 8.33 1fm1A4 SER 106 HA 0.14 0.04 0.75 -0.75 4.49 4.67 1fm1A4 SER 106 HB2 0.05 0.01 0.07 -0.04 3.95 4.04 1fm1A4 SER 106 HB3 0.05 0.04 0.14 -0.04 3.93 4.11 1fm1A4 SER 107 H 0.08 -0.05 -0.16 -0.55 8.46 7.77 1fm1A4 SER 107 HA 0.07 0.17 0.64 -0.75 4.49 4.62 1fm1A4 SER 107 HB2 0.02 -0.01 0.02 -0.04 3.95 3.95 1fm1A4 SER 107 HB3 0.01 0.03 -0.10 -0.04 3.93 3.83 1fm1A4 SER 108 H -0.05 0.13 0.05 -0.55 8.46 8.04 1fm1A4 SER 108 HA -0.36 0.11 0.45 -0.75 4.49 3.93 1fm1A4 SER 108 HB2 -0.90 -0.00 0.09 -0.04 3.95 3.10 1fm1A4 SER 108 HB3 -0.25 -0.02 0.20 -0.04 3.93 3.81 1fm1A4 LYS 109 H -0.00 0.64 0.07 -0.55 8.42 8.57 1fm1A4 LYS 109 HA -0.10 0.10 0.63 -0.75 4.32 4.19 1fm1A4 LYS 109 HB2 -0.02 -0.06 -0.22 -0.04 1.87 1.53 1fm1A4 LYS 109 HB3 -0.06 -0.01 -0.07 -0.04 1.79 1.61 1fm1A4 LYS 109 HG2 -0.07 0.08 -0.02 -0.04 1.46 1.41 1fm1A4 LYS 109 HG3 -0.06 -0.12 -0.79 -0.04 1.46 0.46 1fm1A4 LYS 109 HD2 -0.02 -0.07 -0.15 -0.04 1.69 1.41 1fm1A4 LYS 109 HD3 -0.04 0.02 -0.08 -0.04 1.68 1.54 1fm1A4 LYS 109 HE2 -0.04 0.04 -0.05 -0.04 2.99 2.90 1fm1A4 LYS 109 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.77 1fm1A4 GLY 110 H -0.15 0.08 0.08 -0.55 8.43 7.90 1fm1A4 GLY 110 HA2 -0.39 0.00 0.32 -0.51 4.01 3.44 1fm1A4 GLY 110 HA3 -0.21 0.06 0.38 -0.51 4.01 3.72 1fm1A4 TYR 111 H -0.19 0.18 0.22 -0.55 8.29 7.95 1fm1A4 TYR 111 HA -0.38 0.09 0.80 -0.75 4.56 4.31 1fm1A4 TYR 111 HB2 -0.49 -0.00 0.14 -0.04 3.06 2.67 1fm1A4 TYR 111 HB3 -0.30 0.03 0.00 -0.04 2.98 2.67 1fm1A4 TYR 111 HD2 -0.95 -0.01 0.01 -0.04 7.15 6.16 1fm1A4 TYR 111 HE2 -0.27 -0.00 -0.06 -0.04 6.85 6.48 1fm1A4 ASN 112 H 0.64 0.13 0.13 -0.55 8.53 8.88 1fm1A4 ASN 112 HA 0.32 0.35 0.59 -0.75 4.76 5.27 1fm1A4 ASN 112 HB2 0.45 0.10 0.14 -0.04 2.88 3.53 1fm1A4 ASN 112 HB3 0.38 -0.11 0.17 -0.04 2.79 3.18 1fm1A4 ASN 112 HD21 0.10 0.01 0.04 -0.04 7.03 7.13 1fm1A4 ASN 112 HD22 0.09 0.03 0.07 -0.04 7.74 7.89 1fm1A4 LEU 113 H 0.36 0.37 0.26 -0.55 8.37 8.82 1fm1A4 LEU 113 HA 0.60 0.11 0.38 -0.75 4.35 4.68 1fm1A4 LEU 113 HB2 0.35 0.02 0.05 -0.04 1.64 2.01 1fm1A4 LEU 113 HB3 0.13 -0.05 0.03 -0.04 1.64 1.71 1fm1A4 LEU 113 HG -0.29 -0.01 -0.29 -0.04 1.64 1.01 1fm1A4 LEU 113 HD13 -0.37 0.01 -0.01 -0.04 0.93 0.52 1fm1A4 LEU 113 HD23 -0.32 0.01 -0.07 -0.04 0.89 0.46 1fm1A4 PHE 114 H 0.28 0.12 -0.11 -0.55 8.34 8.07 1fm1A4 PHE 114 HA -0.01 0.09 0.34 -0.75 4.62 4.29 1fm1A4 PHE 114 HB2 -0.03 0.01 0.11 -0.04 3.15 3.20 1fm1A4 PHE 114 HB3 -0.01 -0.02 0.06 -0.04 3.06 3.05 1fm1A4 PHE 114 HD2 -0.09 0.05 -0.13 -0.04 7.28 7.07 1fm1A4 PHE 114 HE2 -0.16 -0.01 -0.28 -0.04 7.38 6.89 1fm1A4 PHE 114 HZ -0.12 0.07 -0.10 -0.04 7.32 7.13 1fm1A4 LEU 115 H 0.30 0.07 -0.34 -0.55 8.37 7.86 1fm1A4 LEU 115 HA 0.03 0.06 0.35 -0.75 4.35 4.04 1fm1A4 LEU 115 HB2 0.33 0.05 0.13 -0.04 1.64 2.11 1fm1A4 LEU 115 HB3 0.10 0.06 -0.04 -0.04 1.64 1.72 1fm1A4 LEU 115 HG -0.27 0.06 0.09 -0.04 1.64 1.48 1fm1A4 LEU 115 HD13 -0.18 0.05 0.06 -0.04 0.93 0.82 1fm1A4 LEU 115 HD23 0.01 -0.06 0.04 -0.04 0.89 0.83 1fm1A4 VAL 116 H 0.35 0.34 -0.21 -0.55 8.24 8.17 1fm1A4 VAL 116 HA 0.21 0.08 0.39 -0.75 4.13 4.06 1fm1A4 VAL 116 HB 0.50 0.06 0.06 -0.04 2.12 2.70 1fm1A4 VAL 116 HG13 0.07 0.01 -0.23 -0.04 0.97 0.77 1fm1A4 VAL 116 HG23 0.42 0.00 -0.04 -0.04 0.95 1.29 1fm1A4 ALA 117 H 0.18 0.66 -0.11 -0.55 8.40 8.58 1fm1A4 ALA 117 HA 0.29 0.01 0.31 -0.75 4.34 4.20 1fm1A4 ALA 117 HB3 0.08 0.00 0.02 -0.04 1.41 1.47 1fm1A4 ALA 118 H -0.19 0.56 -0.13 -0.55 8.40 8.09 1fm1A4 ALA 118 HA 0.38 0.01 0.33 -0.75 4.34 4.31 1fm1A4 ALA 118 HB3 -0.20 0.02 0.04 -0.04 1.41 1.22 1fm1A4 HIS 119 H 0.16 0.33 -0.54 -0.55 8.41 7.82 1fm1A4 HIS 119 HA 0.05 -0.04 0.27 -0.75 4.63 4.15 1fm1A4 HIS 119 HB2 0.09 0.13 0.06 -0.04 3.26 3.51 1fm1A4 HIS 119 HB3 0.07 0.08 0.13 -0.04 3.20 3.44 1fm1A4 HIS 119 HD2 0.20 -0.02 -0.29 -0.04 6.97 6.82 1fm1A4 HIS 119 HE1 0.25 0.08 -0.26 -0.04 7.75 7.77 1fm1A4 GLU 120 H 0.08 0.59 -0.10 -0.55 8.60 8.62 1fm1A4 GLU 120 HA 0.07 0.01 0.32 -0.75 4.29 3.94 1fm1A4 GLU 120 HB2 -0.25 0.01 -0.11 -0.04 2.09 1.70 1fm1A4 GLU 120 HB3 -0.15 -0.05 -0.05 -0.04 1.99 1.70 1fm1A4 GLU 120 HG2 -0.10 0.19 0.16 -0.04 2.34 2.54 1fm1A4 GLU 120 HG3 -0.62 0.02 0.01 -0.04 2.34 1.70 1fm1A4 PHE 121 H -0.19 0.43 -0.35 -0.55 8.34 7.68 1fm1A4 PHE 121 HA -0.23 0.04 0.30 -0.75 4.62 3.97 1fm1A4 PHE 121 HB2 -0.37 0.11 0.07 -0.04 3.15 2.92 1fm1A4 PHE 121 HB3 -0.77 -0.02 -0.09 -0.04 3.06 2.14 1fm1A4 PHE 121 HD2 -0.25 0.03 -0.17 -0.04 7.28 6.85 1fm1A4 PHE 121 HE2 -0.20 -0.04 -0.13 -0.04 7.38 6.97 1fm1A4 PHE 121 HZ -0.44 -0.05 -0.13 -0.04 7.32 6.65 1fm1A4 GLY 122 H -0.29 0.46 -0.33 -0.55 8.43 7.72 1fm1A4 GLY 122 HA2 -0.78 -0.01 0.35 -0.51 4.01 3.06 1fm1A4 GLY 122 HA3 -0.49 0.02 0.27 -0.51 4.01 3.30 1fm1A4 HIS 123 H -0.41 0.38 -0.28 -0.55 8.41 7.55 1fm1A4 HIS 123 HA -0.17 0.24 0.46 -0.75 4.63 4.41 1fm1A4 HIS 123 HB2 -0.16 0.11 0.12 -0.04 3.26 3.30 1fm1A4 HIS 123 HB3 -0.12 -0.04 -0.02 -0.04 3.20 2.98 1fm1A4 HIS 123 HD2 -0.17 -0.05 -0.16 -0.04 6.97 6.55 1fm1A4 HIS 123 HE1 -1.41 -0.10 -0.10 -0.04 7.75 6.10 1fm1A4 SER 124 H -0.03 0.51 -0.17 -0.55 8.46 8.22 1fm1A4 SER 124 HA 0.15 0.02 0.40 -0.75 4.49 4.31 1fm1A4 SER 124 HB2 0.36 -0.05 0.05 -0.04 3.95 4.27 1fm1A4 SER 124 HB3 0.07 0.01 0.02 -0.04 3.93 3.99 1fm1A4 LEU 125 H -0.05 0.38 -0.52 -0.55 8.37 7.64 1fm1A4 LEU 125 HA 0.36 0.04 0.53 -0.75 4.35 4.53 1fm1A4 LEU 125 HB2 -0.23 0.08 0.14 -0.04 1.64 1.58 1fm1A4 LEU 125 HB3 0.08 -0.06 0.12 -0.04 1.64 1.74 1fm1A4 LEU 125 HG -0.16 0.12 -0.07 -0.04 1.64 1.49 1fm1A4 LEU 125 HD13 -0.92 -0.05 -0.18 -0.04 0.93 -0.26 1fm1A4 LEU 125 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 1fm1A4 GLY 126 H 0.06 0.38 -0.62 -0.55 8.43 7.70 1fm1A4 GLY 126 HA2 0.01 -0.05 0.25 -0.51 4.01 3.72 1fm1A4 GLY 126 HA3 0.02 0.26 0.64 -0.51 4.01 4.41 1fm1A4 LEU 127 H -0.05 0.34 -0.09 -0.55 8.37 8.02 1fm1A4 LEU 127 HA -0.01 0.03 0.59 -0.75 4.35 4.21 1fm1A4 LEU 127 HB2 -0.19 0.12 0.01 -0.04 1.64 1.54 1fm1A4 LEU 127 HB3 -0.06 -0.03 -0.04 -0.04 1.64 1.46 1fm1A4 LEU 127 HG -0.01 0.10 -0.18 -0.04 1.64 1.51 1fm1A4 LEU 127 HD13 -0.05 -0.04 0.01 -0.04 0.93 0.81 1fm1A4 LEU 127 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.73 1fm1A4 ASP 128 H 0.00 0.06 0.11 -0.55 8.40 8.02 1fm1A4 ASP 128 HA 0.03 0.17 0.68 -0.75 4.63 4.75 1fm1A4 ASP 128 HB2 0.04 0.04 0.04 -0.04 2.71 2.78 1fm1A4 ASP 128 HB3 0.05 0.01 -0.01 -0.04 2.70 2.71 1fm1A4 HIS 129 H 0.19 0.07 0.11 -0.55 8.41 8.23 1fm1A4 HIS 129 HA 0.10 0.14 0.44 -0.75 4.63 4.55 1fm1A4 HIS 129 HB2 0.06 -0.09 0.13 -0.04 3.26 3.32 1fm1A4 HIS 129 HB3 0.05 0.09 0.04 -0.04 3.20 3.34 1fm1A4 HIS 129 HD2 0.28 0.11 -0.11 -0.04 6.97 7.20 1fm1A4 HIS 129 HE1 -0.07 -0.01 0.01 -0.04 7.75 7.65 1fm1A4 SER 130 H 0.17 0.31 0.14 -0.55 8.46 8.53 1fm1A4 SER 130 HA 0.12 0.14 0.70 -0.75 4.49 4.71 1fm1A4 SER 130 HB2 0.12 0.10 -0.01 -0.04 3.95 4.12 1fm1A4 SER 130 HB3 0.19 0.02 -0.04 -0.04 3.93 4.06 1fm1A4 LYS 131 H 0.14 0.13 0.11 -0.55 8.42 8.26 1fm1A4 LYS 131 HA 0.23 0.22 0.67 -0.75 4.32 4.69 1fm1A4 LYS 131 HB2 0.12 -0.03 0.06 -0.04 1.87 1.98 1fm1A4 LYS 131 HB3 0.15 -0.00 0.14 -0.04 1.79 2.04 1fm1A4 LYS 131 HG2 0.07 0.05 -0.06 -0.04 1.46 1.47 1fm1A4 LYS 131 HG3 0.09 0.02 -0.12 -0.04 1.46 1.41 1fm1A4 LYS 131 HD2 0.06 -0.02 0.00 -0.04 1.69 1.70 1fm1A4 LYS 131 HD3 0.06 -0.01 0.01 -0.04 1.68 1.69 1fm1A4 LYS 131 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1fm1A4 LYS 131 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 1fm1A4 ASP 132 H 0.23 -0.00 -0.29 -0.55 8.40 7.79 1fm1A4 ASP 132 HA 0.07 0.19 0.62 -0.75 4.63 4.76 1fm1A4 ASP 132 HB2 0.08 0.03 0.07 -0.04 2.71 2.85 1fm1A4 ASP 132 HB3 0.11 -0.03 0.09 -0.04 2.70 2.83 1fm1A4 PRO 133 HA -1.74 0.16 0.36 -0.51 4.44 2.71 1fm1A4 PRO 133 HB2 -0.28 0.03 -0.03 -0.04 2.28 1.96 1fm1A4 PRO 133 HB3 -0.56 0.06 0.09 -0.04 2.02 1.56 1fm1A4 PRO 133 HG2 -0.12 -0.00 0.08 -0.04 2.03 1.95 1fm1A4 PRO 133 HG3 -0.12 0.07 0.09 -0.04 2.03 2.03 1fm1A4 PRO 133 HD2 -0.06 -0.00 0.25 -0.04 3.68 3.83 1fm1A4 PRO 133 HD3 -0.03 0.35 0.31 -0.04 3.65 4.24 1fm1A4 GLY 134 H -0.09 0.02 -0.31 -0.55 8.43 7.49 1fm1A4 GLY 134 HA2 0.03 0.18 0.55 -0.51 4.01 4.25 1fm1A4 GLY 134 HA3 0.00 -0.06 0.26 -0.51 4.01 3.71 1fm1A4 ALA 135 H 0.04 0.23 -0.50 -0.55 8.40 7.61 1fm1A4 ALA 135 HA 0.19 0.05 0.61 -0.75 4.34 4.44 1fm1A4 ALA 135 HB3 0.17 0.02 -0.01 -0.04 1.41 1.54 1fm1A4 LEU 136 H 0.24 0.11 0.12 -0.55 8.37 8.30 1fm1A4 LEU 136 HA 0.08 0.13 0.37 -0.75 4.35 4.18 1fm1A4 LEU 136 HB2 0.23 -0.04 0.04 -0.04 1.64 1.83 1fm1A4 LEU 136 HB3 0.12 0.07 -0.07 -0.04 1.64 1.72 1fm1A4 LEU 136 HG 0.14 -0.02 0.02 -0.04 1.64 1.75 1fm1A4 LEU 136 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.76 1fm1A4 LEU 136 HD23 -0.43 0.01 -0.05 -0.04 0.89 0.37 1fm1A4 MET 137 H 0.21 -0.02 -0.22 -0.55 8.47 7.90 1fm1A4 MET 137 HA 0.21 0.13 0.30 -0.75 4.52 4.41 1fm1A4 MET 137 HB2 0.07 -0.10 0.01 -0.04 2.15 2.09 1fm1A4 MET 137 HB3 -0.18 0.05 0.07 -0.04 2.03 1.92 1fm1A4 MET 137 HG2 -0.37 0.10 -0.03 -0.04 2.63 2.29 1fm1A4 MET 137 HG3 0.12 -0.12 -0.01 -0.04 2.56 2.51 1fm1A4 MET 137 HE3 -0.80 0.09 -0.45 -0.04 2.10 0.90 1fm1A4 PHE 138 H 0.36 0.33 -1.24 -0.55 8.34 7.24 1fm1A4 PHE 138 HA 0.16 0.14 0.40 -0.75 4.62 4.56 1fm1A4 PHE 138 HB2 0.10 0.24 0.06 -0.04 3.15 3.51 1fm1A4 PHE 138 HB3 0.09 0.09 0.10 -0.04 3.06 3.30 1fm1A4 PHE 138 HD2 0.08 0.11 -0.20 -0.04 7.28 7.23 1fm1A4 PHE 138 HE2 0.06 0.02 -0.20 -0.04 7.38 7.22 1fm1A4 PHE 138 HZ 0.05 -0.04 -0.06 -0.04 7.32 7.23 1fm1A4 PRO 139 HA 0.08 0.04 0.27 -0.51 4.44 4.32 1fm1A4 PRO 139 HB2 -0.29 -0.02 -0.06 -0.04 2.28 1.86 1fm1A4 PRO 139 HB3 -0.23 -0.01 0.09 -0.04 2.02 1.83 1fm1A4 PRO 139 HG2 -0.37 -0.02 0.03 -0.04 2.03 1.62 1fm1A4 PRO 139 HG3 -0.13 0.01 0.04 -0.04 2.03 1.91 1fm1A4 PRO 139 HD2 -1.01 0.04 0.20 -0.04 3.68 2.87 1fm1A4 PRO 139 HD3 0.01 0.28 0.29 -0.04 3.65 4.20 1fm1A4 ILE 140 H -0.34 0.04 -0.68 -0.55 8.25 6.72 1fm1A4 ILE 140 HA 0.07 0.09 0.84 -0.75 4.18 4.43 1fm1A4 ILE 140 HB 0.35 -0.01 -0.03 -0.04 1.89 2.15 1fm1A4 ILE 140 HG12 0.01 0.02 -0.10 -0.04 1.49 1.38 1fm1A4 ILE 140 HG13 -0.21 -0.08 -0.27 -0.04 1.21 0.62 1fm1A4 ILE 140 HG23 0.18 0.02 -0.11 -0.04 0.93 0.98 1fm1A4 ILE 140 HD13 0.11 -0.01 -0.05 -0.04 0.88 0.89 1fm1A4 TYR 141 H 0.25 0.07 0.13 -0.55 8.29 8.19 1fm1A4 TYR 141 HA 0.13 0.13 0.50 -0.75 4.56 4.56 1fm1A4 TYR 141 HB2 0.12 0.04 0.09 -0.04 3.06 3.26 1fm1A4 TYR 141 HB3 0.19 -0.05 0.15 -0.04 2.98 3.23 1fm1A4 TYR 141 HD2 0.16 0.01 -0.17 -0.04 7.15 7.10 1fm1A4 TYR 141 HE2 0.17 0.02 -0.06 -0.04 6.85 6.94 1fm1A4 THR 142 H -0.39 0.26 0.21 -0.55 8.28 7.81 1fm1A4 THR 142 HA -0.00 0.08 0.78 -0.75 4.39 4.49 1fm1A4 THR 142 HB 0.06 0.05 -0.21 -0.04 4.32 4.18 1fm1A4 THR 142 HG23 -0.07 0.02 -0.05 -0.04 1.22 1.08 1fm1A4 TYR 143 H 0.09 0.12 0.12 -0.55 8.29 8.07 1fm1A4 TYR 143 HA -0.15 0.06 0.62 -0.75 4.56 4.34 1fm1A4 TYR 143 HB2 0.04 0.02 0.07 -0.04 3.06 3.15 1fm1A4 TYR 143 HB3 -0.00 0.00 0.08 -0.04 2.98 3.02 1fm1A4 TYR 143 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.02 1fm1A4 TYR 143 HE2 0.02 0.01 -0.16 -0.04 6.85 6.68 1fm1A4 THR 144 H -0.89 0.16 0.19 -0.55 8.28 7.19 1fm1A4 THR 144 HA -0.13 0.16 0.76 -0.75 4.39 4.42 1fm1A4 THR 144 HB -0.23 0.14 -0.26 -0.04 4.32 3.93 1fm1A4 THR 144 HG23 -0.52 -0.02 -0.17 -0.04 1.22 0.47 1fm1A4 GLY 145 H -0.03 0.20 0.09 -0.55 8.43 8.14 1fm1A4 GLY 145 HA2 -0.07 0.07 0.55 -0.51 4.01 4.05 1fm1A4 GLY 145 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 1fm1A4 LYS 146 H -0.19 0.27 0.27 -0.55 8.42 8.21 1fm1A4 LYS 146 HA -0.15 0.10 0.44 -0.75 4.32 3.96 1fm1A4 LYS 146 HB2 -0.28 -0.01 0.08 -0.04 1.87 1.62 1fm1A4 LYS 146 HB3 -0.52 0.05 0.13 -0.04 1.79 1.41 1fm1A4 LYS 146 HG2 -0.49 0.03 -0.03 -0.04 1.46 0.92 1fm1A4 LYS 146 HG3 -0.37 0.14 0.11 -0.04 1.46 1.30 1fm1A4 LYS 146 HD2 -1.23 0.02 0.01 -0.04 1.69 0.45 1fm1A4 LYS 146 HD3 -0.22 -0.08 0.01 -0.04 1.68 1.35 1fm1A4 LYS 146 HE2 -0.27 0.01 0.04 -0.04 2.99 2.74 1fm1A4 LYS 146 HE3 -0.09 -0.05 0.08 -0.04 2.99 2.90 1fm1A4 SER 147 H -0.07 -0.05 -0.65 -0.55 8.46 7.15 1fm1A4 SER 147 HA -0.21 0.08 0.38 -0.75 4.49 3.98 1fm1A4 SER 147 HB2 0.06 -0.03 0.01 -0.04 3.95 3.95 1fm1A4 SER 147 HB3 -0.08 0.06 -0.00 -0.04 3.93 3.86 1fm1A4 HIS 148 H 0.03 0.12 -0.26 -0.55 8.41 7.75 1fm1A4 HIS 148 HA -0.03 0.23 0.61 -0.75 4.63 4.68 1fm1A4 HIS 148 HB2 -0.03 -0.07 -0.04 -0.04 3.26 3.09 1fm1A4 HIS 148 HB3 -0.04 0.01 0.13 -0.04 3.20 3.25 1fm1A4 HIS 148 HD2 -0.03 0.00 0.03 -0.04 6.97 6.92 1fm1A4 HIS 148 HE1 -0.02 -0.05 -0.06 -0.04 7.75 7.58 1fm1A4 PHE 149 H 0.08 0.06 -0.14 -0.55 8.34 7.78 1fm1A4 PHE 149 HA -0.04 0.01 0.47 -0.75 4.62 4.31 1fm1A4 PHE 149 HB2 -0.10 0.11 -0.00 -0.04 3.15 3.12 1fm1A4 PHE 149 HB3 -0.11 -0.02 0.02 -0.04 3.06 2.91 1fm1A4 PHE 149 HD2 -0.06 -0.04 -0.25 -0.04 7.28 6.88 1fm1A4 PHE 149 HE2 -0.08 -0.03 -0.11 -0.04 7.38 7.12 1fm1A4 PHE 149 HZ -0.03 0.05 0.03 -0.04 7.32 7.33 1fm1A4 MET 150 H -0.95 0.17 0.18 -0.55 8.47 7.32 1fm1A4 MET 150 HA -0.17 0.15 0.75 -0.75 4.52 4.49 1fm1A4 MET 150 HB2 -0.24 -0.06 -0.01 -0.04 2.15 1.81 1fm1A4 MET 150 HB3 -0.17 0.05 -0.01 -0.04 2.03 1.86 1fm1A4 MET 150 HG2 -0.08 0.05 -0.07 -0.04 2.63 2.48 1fm1A4 MET 150 HG3 -0.09 0.10 -0.64 -0.04 2.56 1.88 1fm1A4 MET 150 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 1fm1A4 LEU 151 H -0.22 0.18 0.10 -0.55 8.37 7.88 1fm1A4 LEU 151 HA -0.14 -0.01 0.38 -0.75 4.35 3.83 1fm1A4 LEU 151 HB2 -0.14 0.03 0.13 -0.04 1.64 1.62 1fm1A4 LEU 151 HB3 -0.09 -0.07 0.00 -0.04 1.64 1.44 1fm1A4 LEU 151 HG -0.43 -0.01 0.08 -0.04 1.64 1.24 1fm1A4 LEU 151 HD13 -0.35 0.02 -0.01 -0.04 0.93 0.55 1fm1A4 LEU 151 HD23 -1.10 -0.02 -0.02 -0.04 0.89 -0.30 1fm1A4 PRO 152 HA -0.13 0.19 0.40 -0.51 4.44 4.39 1fm1A4 PRO 152 HB2 -0.02 -0.21 0.08 -0.04 2.28 2.10 1fm1A4 PRO 152 HB3 -0.09 0.13 0.12 -0.04 2.02 2.14 1fm1A4 PRO 152 HG2 0.05 -0.17 -0.03 -0.04 2.03 1.84 1fm1A4 PRO 152 HG3 0.02 0.27 -0.28 -0.04 2.03 2.00 1fm1A4 PRO 152 HD2 0.03 -0.04 0.23 -0.04 3.68 3.86 1fm1A4 PRO 152 HD3 -0.11 0.34 0.26 -0.04 3.65 4.10 1fm1A4 ASP 153 H -0.03 0.17 0.16 -0.55 8.40 8.15 1fm1A4 ASP 153 HA -0.00 0.16 0.42 -0.75 4.63 4.46 1fm1A4 ASP 153 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.74 1fm1A4 ASP 153 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1fm1A4 ASP 154 H 0.02 0.05 -0.15 -0.55 8.40 7.77 1fm1A4 ASP 154 HA 0.05 0.12 0.36 -0.75 4.63 4.40 1fm1A4 ASP 154 HB2 0.05 0.02 0.08 -0.04 2.71 2.82 1fm1A4 ASP 154 HB3 0.06 -0.07 0.04 -0.04 2.70 2.69 1fm1A4 ASP 155 H 0.06 0.05 -0.31 -0.55 8.40 7.66 1fm1A4 ASP 155 HA 0.15 0.08 0.44 -0.75 4.63 4.55 1fm1A4 ASP 155 HB2 0.08 0.06 0.05 -0.04 2.71 2.85 1fm1A4 ASP 155 HB3 0.26 0.08 0.00 -0.04 2.70 3.01 1fm1A4 VAL 156 H 0.05 0.49 -0.24 -0.55 8.24 7.99 1fm1A4 VAL 156 HA 0.10 0.05 0.37 -0.75 4.13 3.90 1fm1A4 VAL 156 HB 0.02 -0.04 0.14 -0.04 2.12 2.21 1fm1A4 VAL 156 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 1fm1A4 VAL 156 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.85 1fm1A4 GLN 157 H 0.05 0.64 -0.11 -0.55 8.47 8.51 1fm1A4 GLN 157 HA 0.05 0.04 0.38 -0.75 4.36 4.07 1fm1A4 GLN 157 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 1fm1A4 GLN 157 HB3 0.04 -0.03 0.00 -0.04 2.02 1.99 1fm1A4 GLN 157 HG2 0.03 0.05 0.09 -0.04 2.40 2.53 1fm1A4 GLN 157 HG3 0.03 -0.09 -0.02 -0.04 2.39 2.27 1fm1A4 GLN 157 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.89 1fm1A4 GLN 157 HE22 0.02 0.01 -0.02 -0.04 7.69 7.67 1fm1A4 GLY 158 H 0.08 0.36 -0.29 -0.55 8.43 8.03 1fm1A4 GLY 158 HA2 0.06 0.05 0.49 -0.51 4.01 4.10 1fm1A4 GLY 158 HA3 0.08 0.00 0.32 -0.51 4.01 3.90 1fm1A4 ILE 159 H 0.15 0.63 0.08 -0.55 8.25 8.57 1fm1A4 ILE 159 HA 0.20 0.06 0.41 -0.75 4.18 4.10 1fm1A4 ILE 159 HB 0.28 -0.05 0.13 -0.04 1.89 2.21 1fm1A4 ILE 159 HG12 0.27 -0.01 -0.02 -0.04 1.49 1.68 1fm1A4 ILE 159 HG13 0.24 0.00 -0.09 -0.04 1.21 1.32 1fm1A4 ILE 159 HG23 0.20 0.03 0.02 -0.04 0.93 1.14 1fm1A4 ILE 159 HD13 0.14 -0.00 0.05 -0.04 0.88 1.02 1fm1A4 GLN 160 H 0.13 0.51 -0.23 -0.55 8.47 8.33 1fm1A4 GLN 160 HA 0.14 0.07 0.40 -0.75 4.36 4.22 1fm1A4 GLN 160 HB2 0.08 0.02 0.12 -0.04 2.15 2.32 1fm1A4 GLN 160 HB3 0.07 0.05 0.00 -0.04 2.02 2.11 1fm1A4 GLN 160 HG2 0.08 0.07 0.03 -0.04 2.40 2.54 1fm1A4 GLN 160 HG3 0.10 -0.02 0.10 -0.04 2.39 2.52 1fm1A4 GLN 160 HE21 0.05 0.05 0.01 -0.04 6.97 7.04 1fm1A4 GLN 160 HE22 0.03 -0.10 -0.03 -0.04 7.69 7.55 1fm1A4 SER 161 H 0.08 0.36 -0.33 -0.55 8.46 8.02 1fm1A4 SER 161 HA 0.04 -0.02 0.41 -0.75 4.49 4.17 1fm1A4 SER 161 HB2 0.03 -0.12 0.11 -0.04 3.95 3.93 1fm1A4 SER 161 HB3 0.04 0.08 0.20 -0.04 3.93 4.22 1fm1A4 LEU 162 H 0.08 0.32 -0.45 -0.55 8.37 7.77 1fm1A4 LEU 162 HA -0.07 0.08 0.65 -0.75 4.35 4.25 1fm1A4 LEU 162 HB2 0.03 0.03 0.18 -0.04 1.64 1.85 1fm1A4 LEU 162 HB3 -0.30 0.05 0.01 -0.04 1.64 1.36 1fm1A4 LEU 162 HG 0.01 0.03 -0.04 -0.04 1.64 1.61 1fm1A4 LEU 162 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 1fm1A4 LEU 162 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 1fm1A4 TYR 163 H 0.23 0.52 0.12 -0.55 8.29 8.61 1fm1A4 TYR 163 HA 0.05 0.12 0.67 -0.75 4.56 4.65 1fm1A4 TYR 163 HB2 0.07 0.08 0.10 -0.04 3.06 3.27 1fm1A4 TYR 163 HB3 0.05 -0.08 0.13 -0.04 2.98 3.05 1fm1A4 TYR 163 HD2 0.07 0.08 0.08 -0.04 7.15 7.34 1fm1A4 TYR 163 HE2 0.12 0.04 0.08 -0.04 6.85 7.06 1fm1A4 GLY 164 H 0.11 0.34 -0.31 -0.55 8.43 8.03 1fm1A4 GLY 164 HA2 0.06 0.04 0.19 -0.51 4.01 3.79 1fm1A4 GLY 164 HA3 0.07 0.05 0.42 -0.51 4.01 4.04