============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 4 1.000 7.446 119.844 25.101 -99.200 -91.000 PHE 7 1.000 15.910 122.697 28.083 -99.200 -91.000 PHE 25 1.000 3.735 115.727 25.787 -99.200 -91.000 TRP 32 1.040 12.435 120.431 25.508 -99.200 -91.000 TRP6 32 1.020 11.698 118.915 27.122 -99.200 -91.000 TYR 42 0.840 24.387 119.134 21.632 -99.200 -91.000 TYR 58 0.840 8.900 114.162 37.506 -99.200 -91.000 TRP 78 1.040 32.520 110.147 19.854 -99.200 -91.000 TRP6 78 1.020 32.073 111.528 21.706 -99.200 -91.000 TYR 81 0.840 23.289 107.042 23.316 -99.200 -91.000 PHE 91 1.000 2.816 109.014 51.229 -99.200 -91.000 PHE 108 1.000 24.470 115.169 38.037 -99.200 -91.000 TYR 125 0.840 41.740 110.626 42.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fr5A1 ALA 1 HA 0.03 -0.06 0.21 -0.75 4.34 3.76 1fr5A1 ALA 1 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1fr5A1 SER 2 H 0.04 0.07 0.09 -0.55 8.46 8.11 1fr5A1 SER 2 HA 0.06 0.20 0.73 -0.75 4.49 4.73 1fr5A1 SER 2 HB2 0.12 -0.33 0.16 -0.04 3.95 3.86 1fr5A1 SER 2 HB3 0.08 0.09 0.06 -0.04 3.93 4.11 1fr5A1 ASN 3 H 0.09 0.10 0.19 -0.55 8.53 8.36 1fr5A1 ASN 3 HA 0.08 0.19 0.65 -0.75 4.76 4.93 1fr5A1 ASN 3 HB2 0.06 0.01 0.14 -0.04 2.88 3.04 1fr5A1 ASN 3 HB3 0.05 0.06 -0.04 -0.04 2.79 2.82 1fr5A1 ASN 3 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 1fr5A1 ASN 3 HD22 0.04 0.01 -0.03 -0.04 7.74 7.71 1fr5A1 PHE 4 H 0.19 -0.05 0.07 -0.55 8.34 8.00 1fr5A1 PHE 4 HA 0.07 0.21 0.65 -0.75 4.62 4.80 1fr5A1 PHE 4 HB2 -0.18 -0.05 0.12 -0.04 3.15 3.00 1fr5A1 PHE 4 HB3 -0.13 0.00 0.22 -0.04 3.06 3.11 1fr5A1 PHE 4 HD2 -0.35 0.06 -0.02 -0.04 7.28 6.93 1fr5A1 PHE 4 HE2 -1.83 0.01 -0.11 -0.04 7.38 5.41 1fr5A1 PHE 4 HZ -0.78 0.01 0.18 -0.04 7.32 6.69 1fr5A1 GLU 5 H 0.34 0.33 -0.27 -0.55 8.60 8.46 1fr5A1 GLU 5 HA 0.08 0.17 0.92 -0.75 4.29 4.71 1fr5A1 GLU 5 HB2 0.15 -0.03 -0.08 -0.04 2.09 2.08 1fr5A1 GLU 5 HB3 0.16 0.22 0.02 -0.04 1.99 2.35 1fr5A1 GLU 5 HG2 0.07 -0.00 0.03 -0.04 2.34 2.40 1fr5A1 GLU 5 HG3 0.05 0.02 0.00 -0.04 2.34 2.37 1fr5A1 GLU 6 H 0.13 0.04 0.18 -0.55 8.60 8.40 1fr5A1 GLU 6 HA 0.34 0.20 0.77 -0.75 4.29 4.84 1fr5A1 GLU 6 HB2 0.02 0.09 0.03 -0.04 2.09 2.19 1fr5A1 GLU 6 HB3 0.06 -0.05 0.18 -0.04 1.99 2.13 1fr5A1 GLU 6 HG2 0.05 -0.05 0.07 -0.04 2.34 2.38 1fr5A1 GLU 6 HG3 0.05 -0.02 -0.23 -0.04 2.34 2.10 1fr5A1 PHE 7 H -0.23 0.68 0.39 -0.55 8.34 8.63 1fr5A1 PHE 7 HA -0.01 0.06 0.52 -0.75 4.62 4.43 1fr5A1 PHE 7 HB2 -0.07 -0.03 0.04 -0.04 3.15 3.05 1fr5A1 PHE 7 HB3 -0.01 0.14 -0.25 -0.04 3.06 2.89 1fr5A1 PHE 7 HD2 -0.11 0.19 -0.30 -0.04 7.28 7.02 1fr5A1 PHE 7 HE2 -1.24 0.01 -0.16 -0.04 7.38 5.94 1fr5A1 PHE 7 HZ -0.69 -0.01 -0.14 -0.04 7.32 6.44 1fr5A1 VAL 8 H 0.08 0.17 0.10 -0.55 8.24 8.05 1fr5A1 VAL 8 HA -0.19 0.03 0.79 -0.75 4.13 4.01 1fr5A1 VAL 8 HB -0.05 -0.00 -0.02 -0.04 2.12 2.00 1fr5A1 VAL 8 HG13 0.02 0.01 0.07 -0.04 0.97 1.03 1fr5A1 VAL 8 HG23 -0.07 -0.00 -0.39 -0.04 0.95 0.45 1fr5A1 LEU 9 H -0.29 0.45 0.32 -0.55 8.37 8.30 1fr5A1 LEU 9 HA 0.00 0.14 0.62 -0.75 4.35 4.35 1fr5A1 LEU 9 HB2 -0.35 0.00 -0.06 -0.04 1.64 1.20 1fr5A1 LEU 9 HB3 -0.33 0.04 -0.01 -0.04 1.64 1.30 1fr5A1 LEU 9 HG -0.14 -0.00 -0.25 -0.04 1.64 1.20 1fr5A1 LEU 9 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1fr5A1 LEU 9 HD23 -0.10 -0.00 -0.14 -0.04 0.89 0.61 1fr5A1 VAL 10 H -0.16 0.28 -0.01 -0.55 8.24 7.81 1fr5A1 VAL 10 HA -0.07 0.26 0.87 -0.75 4.13 4.44 1fr5A1 VAL 10 HB -0.18 -0.35 0.30 -0.04 2.12 1.86 1fr5A1 VAL 10 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.78 1fr5A1 VAL 10 HG23 -0.23 0.03 -0.15 -0.04 0.95 0.56 1fr5A1 ASP 11 H -0.03 0.26 -0.06 -0.55 8.40 8.01 1fr5A1 ASP 11 HA -0.04 -0.03 0.43 -0.75 4.63 4.24 1fr5A1 ASP 11 HB2 -0.01 0.07 0.03 -0.04 2.71 2.75 1fr5A1 ASP 11 HB3 -0.01 0.06 0.14 -0.04 2.70 2.85 1fr5A1 ASN 12 H -0.04 0.10 0.09 -0.55 8.53 8.14 1fr5A1 ASN 12 HA -0.02 0.30 0.85 -0.75 4.76 5.14 1fr5A1 ASN 12 HB2 -0.04 -0.03 -0.30 -0.04 2.88 2.48 1fr5A1 ASN 12 HB3 -0.02 0.05 0.00 -0.04 2.79 2.78 1fr5A1 ASN 12 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.91 1fr5A1 ASN 12 HD22 -0.03 0.17 -0.09 -0.04 7.74 7.76 1fr5A1 GLY 13 H -0.02 0.13 -0.30 -0.55 8.43 7.70 1fr5A1 GLY 13 HA2 -0.01 0.07 0.33 -0.51 4.01 3.89 1fr5A1 GLY 13 HA3 -0.01 0.19 0.71 -0.51 4.01 4.39 1fr5A1 GLY 14 H -0.02 0.11 -0.29 -0.55 8.43 7.68 1fr5A1 GLY 14 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 1fr5A1 GLY 14 HA3 -0.01 0.15 0.40 -0.51 4.01 4.03 1fr5A1 THR 15 H -0.01 0.13 0.07 -0.55 8.28 7.92 1fr5A1 THR 15 HA -0.01 0.18 0.86 -0.75 4.39 4.66 1fr5A1 THR 15 HB -0.01 0.05 0.13 -0.04 4.32 4.45 1fr5A1 THR 15 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.15 1fr5A1 GLY 16 H -0.02 0.22 0.06 -0.55 8.43 8.14 1fr5A1 GLY 16 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1fr5A1 GLY 16 HA3 -0.02 0.20 0.78 -0.51 4.01 4.46 1fr5A1 ASP 17 H -0.04 0.00 -0.11 -0.55 8.40 7.70 1fr5A1 ASP 17 HA -0.07 0.18 0.41 -0.75 4.63 4.40 1fr5A1 ASP 17 HB2 -0.06 -0.00 -0.06 -0.04 2.71 2.55 1fr5A1 ASP 17 HB3 -0.07 0.06 -0.10 -0.04 2.70 2.54 1fr5A1 VAL 18 H -0.16 0.32 0.23 -0.55 8.24 8.07 1fr5A1 VAL 18 HA -0.21 0.16 0.89 -0.75 4.13 4.22 1fr5A1 VAL 18 HB -0.44 -0.08 0.22 -0.04 2.12 1.78 1fr5A1 VAL 18 HG13 -0.97 -0.00 -0.07 -0.04 0.97 -0.11 1fr5A1 VAL 18 HG23 -0.33 0.04 0.04 -0.04 0.95 0.66 1fr5A1 LYS 19 H -0.15 0.24 0.09 -0.55 8.42 8.04 1fr5A1 LYS 19 HA -0.21 0.02 0.77 -0.75 4.32 4.15 1fr5A1 LYS 19 HB2 -0.10 0.02 -0.01 -0.04 1.87 1.74 1fr5A1 LYS 19 HB3 -0.10 0.02 -0.06 -0.04 1.79 1.61 1fr5A1 LYS 19 HG2 -0.10 0.06 -0.19 -0.04 1.46 1.19 1fr5A1 LYS 19 HG3 -0.09 -0.08 -0.18 -0.04 1.46 1.07 1fr5A1 LYS 19 HD2 -0.04 0.02 -0.09 -0.04 1.69 1.54 1fr5A1 LYS 19 HD3 -0.03 0.02 -0.12 -0.04 1.68 1.51 1fr5A1 LYS 19 HE2 -0.04 -0.04 -0.09 -0.04 2.99 2.78 1fr5A1 LYS 19 HE3 -0.05 0.00 -0.07 -0.04 2.99 2.84 1fr5A1 VAL 20 H -0.39 0.71 0.32 -0.55 8.24 8.33 1fr5A1 VAL 20 HA -0.13 0.31 0.90 -0.75 4.13 4.45 1fr5A1 VAL 20 HB -0.59 -0.07 -0.10 -0.04 2.12 1.32 1fr5A1 VAL 20 HG13 -0.43 -0.02 -0.27 -0.04 0.97 0.21 1fr5A1 VAL 20 HG23 -0.11 -0.00 -0.45 -0.04 0.95 0.34 1fr5A1 ALA 21 H 0.03 0.80 0.35 -0.55 8.40 9.03 1fr5A1 ALA 21 HA 0.21 0.18 1.11 -0.75 4.34 5.08 1fr5A1 ALA 21 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1fr5A1 PRO 22 HA -0.69 0.20 0.61 -0.51 4.44 4.05 1fr5A1 PRO 22 HB2 -0.54 -0.03 0.09 -0.04 2.28 1.76 1fr5A1 PRO 22 HB3 -1.73 0.01 0.05 -0.04 2.02 0.31 1fr5A1 PRO 22 HG2 -0.42 0.18 0.00 -0.04 2.03 1.75 1fr5A1 PRO 22 HG3 -0.67 0.08 -0.24 -0.04 2.03 1.16 1fr5A1 PRO 22 HD2 -0.09 0.06 0.17 -0.04 3.68 3.78 1fr5A1 PRO 22 HD3 0.20 0.13 -0.01 -0.04 3.65 3.94 1fr5A1 SER 23 H -0.16 0.53 0.42 -0.55 8.46 8.71 1fr5A1 SER 23 HA -0.07 0.21 1.00 -0.75 4.49 4.87 1fr5A1 SER 23 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 1fr5A1 SER 23 HB3 0.02 0.03 -0.09 -0.04 3.93 3.84 1fr5A1 ASN 24 H -0.00 0.30 0.36 -0.55 8.53 8.64 1fr5A1 ASN 24 HA 0.06 0.09 0.68 -0.75 4.76 4.83 1fr5A1 ASN 24 HB2 0.04 0.17 -0.22 -0.04 2.88 2.83 1fr5A1 ASN 24 HB3 0.07 0.02 -0.01 -0.04 2.79 2.83 1fr5A1 ASN 24 HD21 0.05 -0.01 0.13 -0.04 7.03 7.16 1fr5A1 ASN 24 HD22 0.05 0.14 0.21 -0.04 7.74 8.10 1fr5A1 PHE 25 H 0.19 0.11 0.17 -0.55 8.34 8.26 1fr5A1 PHE 25 HA -0.01 0.41 0.85 -0.75 4.62 5.12 1fr5A1 PHE 25 HB2 0.25 0.01 -0.11 -0.04 3.15 3.25 1fr5A1 PHE 25 HB3 0.05 -0.01 0.03 -0.04 3.06 3.08 1fr5A1 PHE 25 HD2 -0.02 0.08 -0.17 -0.04 7.28 7.14 1fr5A1 PHE 25 HE2 -0.09 0.05 -0.14 -0.04 7.38 7.15 1fr5A1 PHE 25 HZ -0.12 0.03 -0.01 -0.04 7.32 7.18 1fr5A1 ALA 26 H 0.11 0.05 0.09 -0.55 8.40 8.10 1fr5A1 ALA 26 HA -0.05 0.04 0.53 -0.75 4.34 4.11 1fr5A1 ALA 26 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 1fr5A1 ASN 27 H -0.07 0.12 0.19 -0.55 8.53 8.23 1fr5A1 ASN 27 HA -0.06 0.01 0.33 -0.75 4.76 4.30 1fr5A1 ASN 27 HB2 0.01 0.19 -0.13 -0.04 2.88 2.92 1fr5A1 ASN 27 HB3 -0.00 0.02 0.15 -0.04 2.79 2.91 1fr5A1 ASN 27 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.91 1fr5A1 ASN 27 HD22 0.02 0.06 -0.15 -0.04 7.74 7.63 1fr5A1 GLY 28 H -0.23 0.22 -0.37 -0.55 8.43 7.50 1fr5A1 GLY 28 HA2 -0.36 0.01 0.27 -0.51 4.01 3.42 1fr5A1 GLY 28 HA3 -0.08 0.03 0.41 -0.51 4.01 3.86 1fr5A1 VAL 29 H 0.16 0.40 -0.45 -0.55 8.24 7.81 1fr5A1 VAL 29 HA 0.12 0.24 0.98 -0.75 4.13 4.72 1fr5A1 VAL 29 HB 0.10 -0.01 -0.03 -0.04 2.12 2.14 1fr5A1 VAL 29 HG13 0.06 0.02 -0.22 -0.04 0.97 0.79 1fr5A1 VAL 29 HG23 0.09 0.05 -0.03 -0.04 0.95 1.02 1fr5A1 ALA 30 H -0.03 0.47 0.26 -0.55 8.40 8.55 1fr5A1 ALA 30 HA -0.44 0.08 0.80 -0.75 4.34 4.02 1fr5A1 ALA 30 HB3 -1.00 -0.02 0.13 -0.04 1.41 0.48 1fr5A1 GLU 31 H 0.01 0.46 0.51 -0.55 8.60 9.04 1fr5A1 GLU 31 HA 0.32 0.42 1.17 -0.75 4.29 5.45 1fr5A1 GLU 31 HB2 0.12 0.06 -0.05 -0.04 2.09 2.17 1fr5A1 GLU 31 HB3 0.09 -0.18 0.24 -0.04 1.99 2.10 1fr5A1 GLU 31 HG2 0.16 0.01 -0.18 -0.04 2.34 2.28 1fr5A1 GLU 31 HG3 0.16 0.03 0.03 -0.04 2.34 2.52 1fr5A1 TRP 32 H 0.55 0.55 0.41 -0.55 7.97 8.93 1fr5A1 TRP 32 HA 0.05 0.22 0.80 -0.75 4.62 4.94 1fr5A1 TRP 32 HB2 0.13 -0.04 0.01 -0.04 3.23 3.30 1fr5A1 TRP 32 HB3 -0.01 -0.01 -0.27 -0.04 3.23 2.90 1fr5A1 TRP 32 HD1 0.10 -0.07 -0.35 -0.04 7.22 6.87 1fr5A1 TRP 32 HE1 0.42 0.46 -0.08 -0.04 10.20 10.96 1fr5A1 TRP 32 HE3 0.17 0.28 -0.30 -0.04 7.59 7.70 1fr5A1 TRP 32 HZ2 0.13 0.04 -0.04 -0.04 7.44 7.52 1fr5A1 TRP 32 HZ3 0.00 -0.02 -0.24 -0.04 7.13 6.83 1fr5A1 TRP 32 HH2 -0.13 -0.03 -0.10 -0.04 7.19 6.89 1fr5A1 ILE 33 H 0.15 0.65 0.30 -0.55 8.25 8.80 1fr5A1 ILE 33 HA 0.11 0.37 0.93 -0.75 4.18 4.83 1fr5A1 ILE 33 HB 0.06 0.00 0.22 -0.04 1.89 2.13 1fr5A1 ILE 33 HG12 0.03 0.32 -0.12 -0.04 1.49 1.67 1fr5A1 ILE 33 HG13 0.03 -0.05 -0.04 -0.04 1.21 1.11 1fr5A1 ILE 33 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.74 1fr5A1 ILE 33 HD13 0.03 -0.05 -0.07 -0.04 0.88 0.76 1fr5A1 SER 34 H 0.06 0.19 0.27 -0.55 8.46 8.43 1fr5A1 SER 34 HA -0.03 0.30 0.99 -0.75 4.49 5.00 1fr5A1 SER 34 HB2 0.05 -0.07 0.18 -0.04 3.95 4.07 1fr5A1 SER 34 HB3 0.00 0.11 0.18 -0.04 3.93 4.18 1fr5A1 SER 35 H -0.02 0.17 0.17 -0.55 8.46 8.23 1fr5A1 SER 35 HA -0.01 0.16 0.51 -0.75 4.49 4.40 1fr5A1 SER 35 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.96 1fr5A1 SER 35 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 1fr5A1 ASN 36 H 0.02 -0.10 -0.77 -0.55 8.53 7.13 1fr5A1 ASN 36 HA -0.00 0.12 0.55 -0.75 4.76 4.67 1fr5A1 ASN 36 HB2 0.02 0.05 -0.24 -0.04 2.88 2.67 1fr5A1 ASN 36 HB3 -0.00 -0.13 0.06 -0.04 2.79 2.67 1fr5A1 ASN 36 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 1fr5A1 ASN 36 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 1fr5A1 SER 37 H -0.01 0.07 0.07 -0.55 8.46 8.05 1fr5A1 SER 37 HA -0.01 0.18 0.58 -0.75 4.49 4.50 1fr5A1 SER 37 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 1fr5A1 SER 37 HB3 -0.01 0.11 0.11 -0.04 3.93 4.10 1fr5A1 ARG 38 H -0.00 0.18 0.13 -0.55 8.46 8.22 1fr5A1 ARG 38 HA 0.00 0.12 0.26 -0.75 4.34 3.97 1fr5A1 ARG 38 HB2 0.00 0.01 0.15 -0.04 1.90 2.02 1fr5A1 ARG 38 HB3 0.00 -0.00 0.01 -0.04 1.80 1.77 1fr5A1 ARG 38 HG2 0.01 0.00 -0.02 -0.04 1.67 1.62 1fr5A1 ARG 38 HG3 0.01 0.03 0.00 -0.04 1.67 1.67 1fr5A1 ARG 38 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1fr5A1 ARG 38 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 1fr5A1 SER 39 H -0.01 0.01 -0.39 -0.55 8.46 7.53 1fr5A1 SER 39 HA -0.02 0.15 0.44 -0.75 4.49 4.30 1fr5A1 SER 39 HB2 -0.03 -0.01 -0.05 -0.04 3.95 3.83 1fr5A1 SER 39 HB3 -0.01 0.01 0.02 -0.04 3.93 3.90 1fr5A1 GLN 40 H -0.04 0.23 -0.32 -0.55 8.47 7.80 1fr5A1 GLN 40 HA -0.12 0.19 0.72 -0.75 4.36 4.40 1fr5A1 GLN 40 HB2 -0.04 -0.09 0.02 -0.04 2.15 2.00 1fr5A1 GLN 40 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 1fr5A1 GLN 40 HG2 -0.09 0.07 -0.23 -0.04 2.40 2.12 1fr5A1 GLN 40 HG3 -0.05 -0.05 -0.30 -0.04 2.39 1.95 1fr5A1 GLN 40 HE21 -0.05 0.08 0.06 -0.04 6.97 7.03 1fr5A1 GLN 40 HE22 -0.07 0.01 0.18 -0.04 7.69 7.78 1fr5A1 ALA 41 H -0.04 0.27 -0.46 -0.55 8.40 7.61 1fr5A1 ALA 41 HA 0.02 0.05 0.62 -0.75 4.34 4.28 1fr5A1 ALA 41 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 1fr5A1 TYR 42 H 0.32 -0.03 0.24 -0.55 8.29 8.27 1fr5A1 TYR 42 HA -0.07 0.29 0.75 -0.75 4.56 4.78 1fr5A1 TYR 42 HB2 -0.07 -0.12 0.04 -0.04 3.06 2.87 1fr5A1 TYR 42 HB3 -0.07 0.08 0.06 -0.04 2.98 3.01 1fr5A1 TYR 42 HD2 -0.07 -0.05 0.12 -0.04 7.15 7.11 1fr5A1 TYR 42 HE2 -0.07 -0.01 0.05 -0.04 6.85 6.78 1fr5A1 LYS 43 H 0.05 0.43 0.36 -0.55 8.42 8.70 1fr5A1 LYS 43 HA 0.11 0.34 1.02 -0.75 4.32 5.04 1fr5A1 LYS 43 HB2 0.03 0.07 -0.27 -0.04 1.87 1.66 1fr5A1 LYS 43 HB3 0.02 -0.08 0.06 -0.04 1.79 1.75 1fr5A1 LYS 43 HG2 0.11 -0.01 -0.16 -0.04 1.46 1.35 1fr5A1 LYS 43 HG3 0.10 0.02 0.00 -0.04 1.46 1.54 1fr5A1 LYS 43 HD2 0.05 0.03 -0.08 -0.04 1.69 1.64 1fr5A1 LYS 43 HD3 0.05 -0.03 -0.10 -0.04 1.68 1.56 1fr5A1 LYS 43 HE2 0.09 -0.00 -0.11 -0.04 2.99 2.93 1fr5A1 LYS 43 HE3 0.08 -0.01 -0.08 -0.04 2.99 2.94 1fr5A1 VAL 44 H 0.23 0.52 0.35 -0.55 8.24 8.78 1fr5A1 VAL 44 HA 0.11 0.39 1.09 -0.75 4.13 4.96 1fr5A1 VAL 44 HB 0.13 -0.08 0.07 -0.04 2.12 2.21 1fr5A1 VAL 44 HG13 -0.06 -0.00 -0.18 -0.04 0.97 0.69 1fr5A1 VAL 44 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.70 1fr5A1 THR 45 H 0.15 0.56 0.40 -0.55 8.28 8.84 1fr5A1 THR 45 HA 0.34 0.55 1.28 -0.75 4.39 5.82 1fr5A1 THR 45 HB 0.15 0.04 0.05 -0.04 4.32 4.51 1fr5A1 THR 45 HG23 0.15 -0.02 -0.13 -0.04 1.22 1.17 1fr5A1 CYS 46 H 0.27 0.53 0.35 -0.55 8.50 9.11 1fr5A1 CYS 46 HA 0.15 0.38 1.08 -0.75 4.58 5.43 1fr5A1 CYS 46 HB2 0.19 0.00 -0.03 -0.04 2.97 3.10 1fr5A1 CYS 46 HB3 0.37 -0.05 0.04 -0.04 2.97 3.30 1fr5A1 SER 47 H 0.09 0.33 0.38 -0.55 8.46 8.72 1fr5A1 SER 47 HA 0.04 0.11 0.85 -0.75 4.49 4.73 1fr5A1 SER 47 HB2 0.03 0.07 0.12 -0.04 3.95 4.13 1fr5A1 SER 47 HB3 0.06 0.05 -0.09 -0.04 3.93 3.91 1fr5A1 VAL 48 H -0.05 0.30 0.28 -0.55 8.24 8.23 1fr5A1 VAL 48 HA -0.19 0.58 1.25 -0.75 4.13 5.02 1fr5A1 VAL 48 HB -0.37 -0.02 -0.07 -0.04 2.12 1.62 1fr5A1 VAL 48 HG13 -0.94 -0.02 -0.17 -0.04 0.97 -0.21 1fr5A1 VAL 48 HG23 -0.13 -0.01 0.04 -0.04 0.95 0.80 1fr5A1 ARG 49 H -0.11 0.35 0.37 -0.55 8.46 8.52 1fr5A1 ARG 49 HA -0.06 0.17 0.78 -0.75 4.34 4.48 1fr5A1 ARG 49 HB2 -0.03 0.02 0.03 -0.04 1.90 1.88 1fr5A1 ARG 49 HB3 -0.03 0.10 -0.10 -0.04 1.80 1.72 1fr5A1 ARG 49 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 1fr5A1 ARG 49 HG3 -0.03 -0.10 -0.13 -0.04 1.67 1.37 1fr5A1 ARG 49 HD2 -0.01 0.03 -0.09 -0.04 3.22 3.11 1fr5A1 ARG 49 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.12 1fr5A1 GLN 50 H -0.04 0.21 0.10 -0.55 8.47 8.18 1fr5A1 GLN 50 HA -0.05 0.13 0.97 -0.75 4.36 4.66 1fr5A1 GLN 50 HB2 -0.04 -0.06 0.11 -0.04 2.15 2.12 1fr5A1 GLN 50 HB3 -0.04 -0.01 0.24 -0.04 2.02 2.18 1fr5A1 GLN 50 HG2 -0.04 0.04 -0.02 -0.04 2.40 2.34 1fr5A1 GLN 50 HG3 -0.05 0.20 0.04 -0.04 2.39 2.54 1fr5A1 GLN 50 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.84 1fr5A1 GLN 50 HE22 -0.04 0.04 -0.00 -0.04 7.69 7.65 1fr5A1 SER 51 H -0.03 0.09 -0.07 -0.55 8.46 7.90 1fr5A1 SER 51 HA -0.02 0.06 0.35 -0.75 4.49 4.13 1fr5A1 SER 51 HB2 -0.01 0.02 -0.05 -0.04 3.95 3.87 1fr5A1 SER 51 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.88 1fr5A1 SER 52 H -0.02 -0.02 0.02 -0.55 8.46 7.90 1fr5A1 SER 52 HA -0.01 0.19 0.64 -0.75 4.49 4.55 1fr5A1 SER 52 HB2 -0.01 0.09 0.09 -0.04 3.95 4.08 1fr5A1 SER 52 HB3 -0.03 -0.13 0.07 -0.04 3.93 3.80 1fr5A1 ALA 53 H -0.02 0.16 0.15 -0.55 8.40 8.14 1fr5A1 ALA 53 HA -0.04 0.22 0.52 -0.75 4.34 4.29 1fr5A1 ALA 53 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1fr5A1 ASN 54 H -0.05 -0.10 -0.37 -0.55 8.53 7.47 1fr5A1 ASN 54 HA -0.23 0.25 0.87 -0.75 4.76 4.89 1fr5A1 ASN 54 HB2 -0.05 -0.02 0.03 -0.04 2.88 2.80 1fr5A1 ASN 54 HB3 -0.14 -0.03 0.11 -0.04 2.79 2.68 1fr5A1 ASN 54 HD21 0.09 0.04 -0.02 -0.04 7.03 7.11 1fr5A1 ASN 54 HD22 0.06 0.00 -0.00 -0.04 7.74 7.76 1fr5A1 ASN 55 H -0.07 0.27 -0.24 -0.55 8.53 7.95 1fr5A1 ASN 55 HA -0.08 0.19 0.93 -0.75 4.76 5.04 1fr5A1 ASN 55 HB2 -0.02 -0.13 -0.09 -0.04 2.88 2.59 1fr5A1 ASN 55 HB3 -0.01 0.06 -0.09 -0.04 2.79 2.71 1fr5A1 ASN 55 HD21 -0.01 0.02 -0.12 -0.04 7.03 6.88 1fr5A1 ASN 55 HD22 -0.02 0.02 -0.19 -0.04 7.74 7.52 1fr5A1 ARG 56 H -0.01 0.39 0.18 -0.55 8.46 8.47 1fr5A1 ARG 56 HA -0.05 0.16 0.97 -0.75 4.34 4.67 1fr5A1 ARG 56 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 1fr5A1 ARG 56 HB3 -0.11 0.01 0.02 -0.04 1.80 1.68 1fr5A1 ARG 56 HG2 -0.06 0.04 -0.11 -0.04 1.67 1.50 1fr5A1 ARG 56 HG3 -0.04 -0.09 -0.40 -0.04 1.67 1.10 1fr5A1 ARG 56 HD2 -0.02 0.01 -0.09 -0.04 3.22 3.07 1fr5A1 ARG 56 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 1fr5A1 LYS 57 H -0.08 0.56 0.36 -0.55 8.42 8.70 1fr5A1 LYS 57 HA 0.05 0.36 1.27 -0.75 4.32 5.26 1fr5A1 LYS 57 HB2 -0.02 -0.09 0.09 -0.04 1.87 1.81 1fr5A1 LYS 57 HB3 0.00 0.04 -0.01 -0.04 1.79 1.79 1fr5A1 LYS 57 HG2 0.04 0.05 -0.15 -0.04 1.46 1.36 1fr5A1 LYS 57 HG3 0.02 -0.08 -0.15 -0.04 1.46 1.21 1fr5A1 LYS 57 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.54 1fr5A1 LYS 57 HD3 0.02 0.04 -0.09 -0.04 1.68 1.62 1fr5A1 LYS 57 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 1fr5A1 LYS 57 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.84 1fr5A1 TYR 58 H 0.25 0.58 0.37 -0.55 8.29 8.94 1fr5A1 TYR 58 HA 0.02 0.26 0.91 -0.75 4.56 5.00 1fr5A1 TYR 58 HB2 0.01 -0.03 0.21 -0.04 3.06 3.21 1fr5A1 TYR 58 HB3 0.01 0.00 0.03 -0.04 2.98 2.98 1fr5A1 TYR 58 HD2 0.01 0.04 -0.03 -0.04 7.15 7.13 1fr5A1 TYR 58 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.74 1fr5A1 THR 59 H 0.09 0.55 0.36 -0.55 8.28 8.73 1fr5A1 THR 59 HA 0.08 0.28 1.08 -0.75 4.39 5.08 1fr5A1 THR 59 HB 0.06 -0.06 0.14 -0.04 4.32 4.42 1fr5A1 THR 59 HG23 0.05 -0.00 -0.04 -0.04 1.22 1.18 1fr5A1 VAL 60 H 0.07 0.51 0.30 -0.55 8.24 8.58 1fr5A1 VAL 60 HA 0.09 0.45 1.26 -0.75 4.13 5.18 1fr5A1 VAL 60 HB 0.02 0.04 0.05 -0.04 2.12 2.19 1fr5A1 VAL 60 HG13 0.08 -0.03 -0.08 -0.04 0.97 0.89 1fr5A1 VAL 60 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.88 1fr5A1 LYS 61 H 0.09 0.63 0.41 -0.55 8.42 8.99 1fr5A1 LYS 61 HA 0.06 0.29 0.99 -0.75 4.32 4.91 1fr5A1 LYS 61 HB2 0.10 -0.09 0.10 -0.04 1.87 1.94 1fr5A1 LYS 61 HB3 0.10 0.05 0.05 -0.04 1.79 1.95 1fr5A1 LYS 61 HG2 0.08 0.04 0.01 -0.04 1.46 1.55 1fr5A1 LYS 61 HG3 0.08 -0.06 -0.47 -0.04 1.46 0.97 1fr5A1 LYS 61 HD2 0.09 -0.02 -0.10 -0.04 1.69 1.62 1fr5A1 LYS 61 HD3 0.11 0.00 -0.07 -0.04 1.68 1.67 1fr5A1 LYS 61 HE2 0.07 -0.01 -0.10 -0.04 2.99 2.91 1fr5A1 LYS 61 HE3 0.07 -0.00 -0.15 -0.04 2.99 2.87 1fr5A1 VAL 62 H 0.04 0.42 0.29 -0.55 8.24 8.43 1fr5A1 VAL 62 HA 0.04 0.36 1.25 -0.75 4.13 5.02 1fr5A1 VAL 62 HB -0.00 -0.07 0.12 -0.04 2.12 2.13 1fr5A1 VAL 62 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 1fr5A1 VAL 62 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.72 1fr5A1 GLU 63 H 0.00 0.71 0.37 -0.55 8.60 9.14 1fr5A1 GLU 63 HA -0.22 0.21 1.05 -0.75 4.29 4.57 1fr5A1 GLU 63 HB2 -0.06 -0.04 0.16 -0.04 2.09 2.11 1fr5A1 GLU 63 HB3 -0.20 0.06 -0.00 -0.04 1.99 1.81 1fr5A1 GLU 63 HG2 -0.77 0.01 -0.06 -0.04 2.34 1.48 1fr5A1 GLU 63 HG3 -0.15 -0.03 -0.14 -0.04 2.34 1.98 1fr5A1 VAL 64 H -0.15 0.74 0.32 -0.55 8.24 8.60 1fr5A1 VAL 64 HA -0.21 0.20 1.09 -0.75 4.13 4.46 1fr5A1 VAL 64 HB 0.00 -0.07 0.19 -0.04 2.12 2.20 1fr5A1 VAL 64 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 1fr5A1 VAL 64 HG23 0.06 0.01 -0.13 -0.04 0.95 0.84 1fr5A1 PRO 65 HA -0.40 0.19 0.95 -0.51 4.44 4.67 1fr5A1 PRO 65 HB2 -0.36 -0.04 -0.19 -0.04 2.28 1.65 1fr5A1 PRO 65 HB3 -0.33 0.10 -0.19 -0.04 2.02 1.55 1fr5A1 PRO 65 HG2 -0.78 -0.06 -0.05 -0.04 2.03 1.11 1fr5A1 PRO 65 HG3 -0.58 0.14 -0.51 -0.04 2.03 1.05 1fr5A1 PRO 65 HD2 -1.89 0.03 0.23 -0.04 3.68 2.01 1fr5A1 PRO 65 HD3 -0.69 0.25 0.08 -0.04 3.65 3.25 1fr5A1 LYS 66 H -0.70 0.39 0.21 -0.55 8.42 7.77 1fr5A1 LYS 66 HA -0.50 0.17 0.90 -0.75 4.32 4.14 1fr5A1 LYS 66 HB2 -2.16 0.04 0.01 -0.04 1.87 -0.28 1fr5A1 LYS 66 HB3 -1.90 -0.13 0.25 -0.04 1.79 -0.04 1fr5A1 LYS 66 HG2 -0.35 -0.01 -0.01 -0.04 1.46 1.04 1fr5A1 LYS 66 HG3 -0.42 0.02 -0.19 -0.04 1.46 0.83 1fr5A1 LYS 66 HD2 -0.23 0.02 0.06 -0.04 1.69 1.50 1fr5A1 LYS 66 HD3 -0.19 0.01 0.03 -0.04 1.68 1.48 1fr5A1 LYS 66 HE2 0.15 -0.02 -0.00 -0.04 2.99 3.07 1fr5A1 LYS 66 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1fr5A1 VAL 67 H -0.25 0.21 0.03 -0.55 8.24 7.68 1fr5A1 VAL 67 HA -0.18 0.05 0.46 -0.75 4.13 3.71 1fr5A1 VAL 67 HB -0.08 0.03 -0.03 -0.04 2.12 2.00 1fr5A1 VAL 67 HG13 -0.09 0.01 0.04 -0.04 0.97 0.88 1fr5A1 VAL 67 HG23 -0.09 0.01 0.10 -0.04 0.95 0.93 1fr5A1 ALA 68 H -0.13 0.46 0.42 -0.55 8.40 8.60 1fr5A1 ALA 68 HA -0.09 0.04 0.65 -0.75 4.34 4.19 1fr5A1 ALA 68 HB3 -0.06 0.01 -0.03 -0.04 1.41 1.28 1fr5A1 THR 69 H -0.03 0.18 0.16 -0.55 8.28 8.04 1fr5A1 THR 69 HA -0.02 0.05 0.71 -0.75 4.39 4.37 1fr5A1 THR 69 HB -0.01 0.01 0.15 -0.04 4.32 4.44 1fr5A1 THR 69 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1fr5A1 GLY 74 H -0.01 0.07 0.12 -0.55 8.43 8.06 1fr5A1 GLY 74 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.77 1fr5A1 GLY 74 HA3 -0.00 0.15 0.45 -0.51 4.01 4.10 1fr5A1 VAL 75 H -0.01 -0.36 0.14 -0.55 8.24 7.46 1fr5A1 VAL 75 HA -0.00 0.17 0.56 -0.75 4.13 4.10 1fr5A1 VAL 75 HB -0.01 0.09 -0.19 -0.04 2.12 1.97 1fr5A1 VAL 75 HG13 -0.01 -0.05 -0.03 -0.04 0.97 0.84 1fr5A1 VAL 75 HG23 -0.01 0.01 -0.33 -0.04 0.95 0.58 1fr5A1 GLU 76 H -0.01 -0.23 0.08 -0.55 8.60 7.88 1fr5A1 GLU 76 HA -0.01 0.00 0.37 -0.75 4.29 3.90 1fr5A1 GLU 76 HB2 -0.00 0.22 0.54 -0.04 2.09 2.81 1fr5A1 GLU 76 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 1fr5A1 GLU 76 HG2 -0.00 -0.01 -0.46 -0.04 2.34 1.83 1fr5A1 GLU 76 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.28 1fr5A1 LEU 77 H -0.01 0.41 -0.45 -0.55 8.37 7.78 1fr5A1 LEU 77 HA -0.01 0.07 0.42 -0.75 4.35 4.07 1fr5A1 LEU 77 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 1fr5A1 LEU 77 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 1fr5A1 LEU 77 HG -0.01 0.05 -0.00 -0.04 1.64 1.64 1fr5A1 LEU 77 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 1fr5A1 LEU 77 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1fr5A1 PRO 78 HA -0.03 0.05 0.41 -0.51 4.44 4.36 1fr5A1 PRO 78 HB2 -0.02 -0.08 0.06 -0.04 2.28 2.20 1fr5A1 PRO 78 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.03 1fr5A1 PRO 78 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 1fr5A1 PRO 78 HG3 -0.02 0.09 0.13 -0.04 2.03 2.19 1fr5A1 PRO 78 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1fr5A1 PRO 78 HD3 -0.01 0.23 0.33 -0.04 3.65 4.16 1fr5A1 VAL 79 H -0.05 0.27 0.22 -0.55 8.24 8.13 1fr5A1 VAL 79 HA -0.05 -0.00 0.14 -0.75 4.13 3.47 1fr5A1 VAL 79 HB -0.02 0.21 -0.12 -0.04 2.12 2.15 1fr5A1 VAL 79 HG13 -0.03 0.02 -0.30 -0.04 0.97 0.62 1fr5A1 VAL 79 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 1fr5A1 ALA 80 H -0.07 0.22 0.09 -0.55 8.40 8.09 1fr5A1 ALA 80 HA -0.20 0.15 0.93 -0.75 4.34 4.47 1fr5A1 ALA 80 HB3 -0.18 0.03 -0.02 -0.04 1.41 1.20 1fr5A1 ALA 81 H -0.32 0.54 0.30 -0.55 8.40 8.38 1fr5A1 ALA 81 HA -0.00 0.07 0.48 -0.75 4.34 4.13 1fr5A1 ALA 81 HB3 -0.15 -0.01 0.12 -0.04 1.41 1.32 1fr5A1 TRP 82 H -0.61 0.23 0.16 -0.55 7.97 7.20 1fr5A1 TRP 82 HA 0.03 0.14 0.47 -0.75 4.62 4.50 1fr5A1 TRP 82 HB2 0.03 0.03 0.03 -0.04 3.23 3.28 1fr5A1 TRP 82 HB3 0.02 0.12 -0.01 -0.04 3.23 3.32 1fr5A1 TRP 82 HD1 0.00 0.05 -0.25 -0.04 7.22 6.98 1fr5A1 TRP 82 HE1 -0.00 0.02 -0.04 -0.04 10.20 10.13 1fr5A1 TRP 82 HE3 -0.00 0.04 -0.62 -0.04 7.59 6.96 1fr5A1 TRP 82 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.37 1fr5A1 TRP 82 HZ3 -0.02 0.01 -0.16 -0.04 7.13 6.92 1fr5A1 TRP 82 HH2 -0.01 0.03 -0.08 -0.04 7.19 7.09 1fr5A1 ARG 83 H 0.39 0.24 0.16 -0.55 8.46 8.70 1fr5A1 ARG 83 HA -0.03 0.26 1.07 -0.75 4.34 4.89 1fr5A1 ARG 83 HB2 0.07 -0.05 0.01 -0.04 1.90 1.89 1fr5A1 ARG 83 HB3 -0.48 0.04 -0.13 -0.04 1.80 1.19 1fr5A1 ARG 83 HG2 -0.23 0.04 -0.20 -0.04 1.67 1.25 1fr5A1 ARG 83 HG3 -0.09 -0.09 -0.40 -0.04 1.67 1.05 1fr5A1 ARG 83 HD2 0.04 -0.04 -0.11 -0.04 3.22 3.07 1fr5A1 ARG 83 HD3 -0.23 -0.01 -0.12 -0.04 3.22 2.81 1fr5A1 SER 84 H 0.06 0.77 0.33 -0.55 8.46 9.08 1fr5A1 SER 84 HA 0.24 0.10 0.86 -0.75 4.49 4.94 1fr5A1 SER 84 HB2 0.31 0.00 0.06 -0.04 3.95 4.29 1fr5A1 SER 84 HB3 0.12 -0.04 0.21 -0.04 3.93 4.18 1fr5A1 TYR 85 H 0.36 0.17 0.17 -0.55 8.29 8.44 1fr5A1 TYR 85 HA 0.05 0.22 1.04 -0.75 4.56 5.11 1fr5A1 TYR 85 HB2 0.04 -0.02 0.11 -0.04 3.06 3.15 1fr5A1 TYR 85 HB3 0.04 0.02 -0.02 -0.04 2.98 2.97 1fr5A1 TYR 85 HD2 0.05 0.05 -0.07 -0.04 7.15 7.14 1fr5A1 TYR 85 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 1fr5A1 MET 86 H 0.09 0.53 0.39 -0.55 8.47 8.92 1fr5A1 MET 86 HA 0.06 0.15 0.94 -0.75 4.52 4.92 1fr5A1 MET 86 HB2 0.01 0.06 -0.03 -0.04 2.15 2.15 1fr5A1 MET 86 HB3 0.01 -0.21 0.20 -0.04 2.03 2.00 1fr5A1 MET 86 HG2 -0.01 0.03 0.04 -0.04 2.63 2.65 1fr5A1 MET 86 HG3 -0.07 0.01 -0.06 -0.04 2.56 2.40 1fr5A1 MET 86 HE3 -0.09 0.00 -0.15 -0.04 2.10 1.82 1fr5A1 ASN 87 H 0.06 0.23 0.13 -0.55 8.53 8.40 1fr5A1 ASN 87 HA 0.06 0.26 1.13 -0.75 4.76 5.47 1fr5A1 ASN 87 HB2 0.08 -0.05 -0.25 -0.04 2.88 2.62 1fr5A1 ASN 87 HB3 0.06 -0.01 0.06 -0.04 2.79 2.85 1fr5A1 ASN 87 HD21 0.07 -0.01 -0.08 -0.04 7.03 6.96 1fr5A1 ASN 87 HD22 0.09 -0.03 -0.16 -0.04 7.74 7.60 1fr5A1 MET 88 H 0.05 0.78 0.38 -0.55 8.47 9.14 1fr5A1 MET 88 HA 0.06 0.21 1.16 -0.75 4.52 5.20 1fr5A1 MET 88 HB2 0.06 0.03 -0.10 -0.04 2.15 2.10 1fr5A1 MET 88 HB3 0.04 -0.01 0.04 -0.04 2.03 2.06 1fr5A1 MET 88 HG2 0.06 -0.02 -0.74 -0.04 2.63 1.90 1fr5A1 MET 88 HG3 0.07 0.03 -0.09 -0.04 2.56 2.53 1fr5A1 MET 88 HE3 0.09 0.01 -0.08 -0.04 2.10 2.08 1fr5A1 GLU 89 H 0.06 0.26 0.16 -0.55 8.60 8.53 1fr5A1 GLU 89 HA 0.06 0.28 1.01 -0.75 4.29 4.89 1fr5A1 GLU 89 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 1fr5A1 GLU 89 HB3 0.04 -0.03 0.11 -0.04 1.99 2.07 1fr5A1 GLU 89 HG2 0.04 -0.02 -0.04 -0.04 2.34 2.28 1fr5A1 GLU 89 HG3 0.04 0.06 0.01 -0.04 2.34 2.42 1fr5A1 LEU 90 H 0.10 0.84 0.30 -0.55 8.37 9.07 1fr5A1 LEU 90 HA 0.06 0.16 1.05 -0.75 4.35 4.87 1fr5A1 LEU 90 HB2 0.05 0.01 -0.02 -0.04 1.64 1.64 1fr5A1 LEU 90 HB3 0.13 -0.05 0.21 -0.04 1.64 1.89 1fr5A1 LEU 90 HG 0.07 -0.04 -0.33 -0.04 1.64 1.29 1fr5A1 LEU 90 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 1fr5A1 LEU 90 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.67 1fr5A1 THR 91 H 0.05 0.22 0.15 -0.55 8.28 8.14 1fr5A1 THR 91 HA 0.06 0.24 0.83 -0.75 4.39 4.77 1fr5A1 THR 91 HB 0.03 0.00 0.20 -0.04 4.32 4.51 1fr5A1 THR 91 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 1fr5A1 ILE 92 H 0.07 0.62 0.36 -0.55 8.25 8.76 1fr5A1 ILE 92 HA 0.04 0.23 1.08 -0.75 4.18 4.77 1fr5A1 ILE 92 HB 0.14 -0.02 0.14 -0.04 1.89 2.11 1fr5A1 ILE 92 HG12 0.03 0.05 -0.17 -0.04 1.49 1.35 1fr5A1 ILE 92 HG13 0.09 -0.04 -0.46 -0.04 1.21 0.76 1fr5A1 ILE 92 HG23 0.04 0.05 -0.16 -0.04 0.93 0.82 1fr5A1 ILE 92 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1fr5A1 PRO 93 HA -0.08 0.17 0.57 -0.51 4.44 4.59 1fr5A1 PRO 93 HB2 0.05 -0.06 0.01 -0.04 2.28 2.24 1fr5A1 PRO 93 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 1fr5A1 PRO 93 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 1fr5A1 PRO 93 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1fr5A1 PRO 93 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 1fr5A1 PRO 93 HD3 0.03 0.29 0.21 -0.04 3.65 4.13 1fr5A1 VAL 94 H -0.30 0.64 0.30 -0.55 8.24 8.33 1fr5A1 VAL 94 HA -0.09 0.11 0.39 -0.75 4.13 3.78 1fr5A1 VAL 94 HB -0.59 -0.08 0.13 -0.04 2.12 1.54 1fr5A1 VAL 94 HG13 -0.10 0.01 -0.09 -0.04 0.97 0.75 1fr5A1 VAL 94 HG23 -0.19 0.11 -0.27 -0.04 0.95 0.56 1fr5A1 PHE 95 H -0.65 0.06 -0.05 -0.55 8.34 7.15 1fr5A1 PHE 95 HA 0.01 0.07 0.30 -0.75 4.62 4.24 1fr5A1 PHE 95 HB2 0.01 -0.01 -0.08 -0.04 3.15 3.03 1fr5A1 PHE 95 HB3 0.01 0.00 0.07 -0.04 3.06 3.10 1fr5A1 PHE 95 HD2 0.01 0.02 0.02 -0.04 7.28 7.29 1fr5A1 PHE 95 HE2 0.01 0.01 0.02 -0.04 7.38 7.37 1fr5A1 PHE 95 HZ 0.01 0.00 0.02 -0.04 7.32 7.31 1fr5A1 ALA 96 H 0.06 0.24 -0.96 -0.55 8.40 7.19 1fr5A1 ALA 96 HA 0.08 -0.09 0.48 -0.75 4.34 4.05 1fr5A1 ALA 96 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1fr5A1 THR 97 H 0.04 -0.00 0.22 -0.55 8.28 7.99 1fr5A1 THR 97 HA 0.04 0.28 0.74 -0.75 4.39 4.69 1fr5A1 THR 97 HB 0.02 0.05 0.18 -0.04 4.32 4.53 1fr5A1 THR 97 HG23 0.03 0.05 0.08 -0.04 1.22 1.35 1fr5A1 ASN 98 H 0.02 0.22 0.16 -0.55 8.53 8.38 1fr5A1 ASN 98 HA 0.01 0.14 0.35 -0.75 4.76 4.51 1fr5A1 ASN 98 HB2 0.01 -0.03 0.15 -0.04 2.88 2.97 1fr5A1 ASN 98 HB3 0.01 0.04 0.00 -0.04 2.79 2.80 1fr5A1 ASN 98 HD21 0.02 0.06 0.03 -0.04 7.03 7.10 1fr5A1 ASN 98 HD22 0.01 -0.02 0.06 -0.04 7.74 7.76 1fr5A1 ASP 99 H 0.01 0.10 -0.13 -0.55 8.40 7.83 1fr5A1 ASP 99 HA -0.00 0.10 0.41 -0.75 4.63 4.39 1fr5A1 ASP 99 HB2 0.01 -0.03 0.07 -0.04 2.71 2.71 1fr5A1 ASP 99 HB3 0.00 0.07 0.02 -0.04 2.70 2.75 1fr5A1 ASP 100 H 0.01 0.01 -0.30 -0.55 8.40 7.57 1fr5A1 ASP 100 HA 0.01 0.03 0.28 -0.75 4.63 4.20 1fr5A1 ASP 100 HB2 0.02 0.24 0.18 -0.04 2.71 3.11 1fr5A1 ASP 100 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 1fr5A1 CYS 101 H 0.00 0.40 -0.40 -0.55 8.50 7.96 1fr5A1 CYS 101 HA -0.02 0.01 0.35 -0.75 4.58 4.17 1fr5A1 CYS 101 HB2 -0.01 0.15 0.19 -0.04 2.97 3.25 1fr5A1 CYS 101 HB3 -0.05 -0.03 -0.02 -0.04 2.97 2.83 1fr5A1 ALA 102 H -0.02 0.52 0.07 -0.55 8.40 8.43 1fr5A1 ALA 102 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 1fr5A1 ALA 102 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1fr5A1 LEU 103 H -0.01 0.57 -0.53 -0.55 8.37 7.85 1fr5A1 LEU 103 HA -0.01 -0.04 0.33 -0.75 4.35 3.87 1fr5A1 LEU 103 HB2 -0.00 0.00 0.07 -0.04 1.64 1.66 1fr5A1 LEU 103 HB3 -0.01 0.18 0.20 -0.04 1.64 1.97 1fr5A1 LEU 103 HG -0.01 -0.04 -0.09 -0.04 1.64 1.46 1fr5A1 LEU 103 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1fr5A1 LEU 103 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1fr5A1 ILE 104 H -0.02 0.51 0.15 -0.55 8.25 8.34 1fr5A1 ILE 104 HA -0.01 -0.05 0.42 -0.75 4.18 3.78 1fr5A1 ILE 104 HB -0.04 0.14 0.21 -0.04 1.89 2.15 1fr5A1 ILE 104 HG12 -0.00 -0.06 0.09 -0.04 1.49 1.47 1fr5A1 ILE 104 HG13 -0.01 0.23 0.18 -0.04 1.21 1.56 1fr5A1 ILE 104 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1fr5A1 ILE 104 HD13 -0.00 -0.03 -0.02 -0.04 0.88 0.79 1fr5A1 VAL 105 H -0.04 0.56 -0.23 -0.55 8.24 7.97 1fr5A1 VAL 105 HA -0.04 -0.03 0.37 -0.75 4.13 3.67 1fr5A1 VAL 105 HB -0.04 0.27 0.20 -0.04 2.12 2.51 1fr5A1 VAL 105 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 1fr5A1 VAL 105 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.76 1fr5A1 LYS 106 H -0.02 0.74 0.06 -0.55 8.42 8.65 1fr5A1 LYS 106 HA -0.01 -0.05 0.39 -0.75 4.32 3.89 1fr5A1 LYS 106 HB2 -0.01 0.20 0.27 -0.04 1.87 2.29 1fr5A1 LYS 106 HB3 -0.01 -0.08 0.01 -0.04 1.79 1.67 1fr5A1 LYS 106 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.40 1fr5A1 LYS 106 HG3 -0.02 0.14 0.02 -0.04 1.46 1.57 1fr5A1 LYS 106 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1fr5A1 LYS 106 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1fr5A1 LYS 106 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1fr5A1 LYS 106 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1fr5A1 ALA 107 H -0.02 0.66 -0.05 -0.55 8.40 8.45 1fr5A1 ALA 107 HA -0.03 -0.05 0.41 -0.75 4.34 3.92 1fr5A1 ALA 107 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1fr5A1 LEU 108 H -0.01 0.83 -0.03 -0.55 8.37 8.62 1fr5A1 LEU 108 HA 0.02 -0.06 0.43 -0.75 4.35 3.98 1fr5A1 LEU 108 HB2 0.01 0.14 0.23 -0.04 1.64 1.98 1fr5A1 LEU 108 HB3 0.06 -0.00 0.04 -0.04 1.64 1.69 1fr5A1 LEU 108 HG 0.19 -0.04 0.02 -0.04 1.64 1.77 1fr5A1 LEU 108 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1fr5A1 LEU 108 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 1fr5A1 GLN 109 H 0.02 0.75 -0.06 -0.55 8.47 8.64 1fr5A1 GLN 109 HA 0.10 -0.04 0.29 -0.75 4.36 3.94 1fr5A1 GLN 109 HB2 0.01 0.20 0.18 -0.04 2.15 2.49 1fr5A1 GLN 109 HB3 0.02 -0.09 -0.02 -0.04 2.02 1.88 1fr5A1 GLN 109 HG2 0.01 -0.07 -0.01 -0.04 2.40 2.29 1fr5A1 GLN 109 HG3 -0.00 0.20 -0.18 -0.04 2.39 2.37 1fr5A1 GLN 109 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1fr5A1 GLN 109 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 1fr5A1 GLY 110 H -0.01 0.73 -0.05 -0.55 8.43 8.55 1fr5A1 GLY 110 HA2 -0.01 -0.04 0.47 -0.51 4.01 3.92 1fr5A1 GLY 110 HA3 -0.03 -0.00 0.33 -0.51 4.01 3.80 1fr5A1 THR 111 H -0.12 0.79 0.04 -0.55 8.28 8.45 1fr5A1 THR 111 HA -0.22 -0.10 0.38 -0.75 4.39 3.69 1fr5A1 THR 111 HB -0.54 0.30 0.21 -0.04 4.32 4.25 1fr5A1 THR 111 HG23 -0.99 -0.04 -0.11 -0.04 1.22 0.04 1fr5A1 PHE 112 H -0.04 0.38 -0.39 -0.55 8.34 7.74 1fr5A1 PHE 112 HA -0.00 0.09 0.97 -0.75 4.62 4.93 1fr5A1 PHE 112 HB2 -0.01 0.06 -0.01 -0.04 3.15 3.14 1fr5A1 PHE 112 HB3 -0.00 -0.07 0.13 -0.04 3.06 3.08 1fr5A1 PHE 112 HD2 -0.00 0.09 -0.06 -0.04 7.28 7.27 1fr5A1 PHE 112 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.26 1fr5A1 PHE 112 HZ 0.01 -0.04 -0.04 -0.04 7.32 7.21 1fr5A1 LYS 113 H 0.03 0.58 -0.05 -0.55 8.42 8.42 1fr5A1 LYS 113 HA 0.06 -0.04 0.54 -0.75 4.32 4.12 1fr5A1 LYS 113 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 1fr5A1 LYS 113 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 1fr5A1 LYS 113 HG2 0.01 0.18 -0.02 -0.04 1.46 1.59 1fr5A1 LYS 113 HG3 0.02 -0.08 0.09 -0.04 1.46 1.44 1fr5A1 LYS 113 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1fr5A1 LYS 113 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 1fr5A1 LYS 113 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 1fr5A1 LYS 113 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1fr5A1 THR 114 H 0.03 0.06 0.21 -0.55 8.28 8.03 1fr5A1 THR 114 HA 0.03 0.06 0.40 -0.75 4.39 4.13 1fr5A1 THR 114 HB 0.01 -0.02 0.03 -0.04 4.32 4.31 1fr5A1 THR 114 HG23 0.02 0.00 0.01 -0.04 1.22 1.21 1fr5A1 GLY 115 H 0.01 0.13 0.11 -0.55 8.43 8.13 1fr5A1 GLY 115 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 1fr5A1 GLY 115 HA3 -0.00 0.16 0.69 -0.51 4.01 4.36 1fr5A1 ASN 116 H 0.00 0.53 -0.38 -0.55 8.53 8.14 1fr5A1 ASN 116 HA -0.02 0.16 0.86 -0.75 4.76 5.01 1fr5A1 ASN 116 HB2 -0.02 0.29 0.06 -0.04 2.88 3.17 1fr5A1 ASN 116 HB3 -0.04 -0.08 -0.02 -0.04 2.79 2.61 1fr5A1 ASN 116 HD21 -0.02 -0.09 -0.03 -0.04 7.03 6.85 1fr5A1 ASN 116 HD22 -0.03 0.25 0.01 -0.04 7.74 7.93 1fr5A1 PRO 117 HA -0.05 0.02 0.26 -0.51 4.44 4.17 1fr5A1 PRO 117 HB2 -0.06 0.02 0.07 -0.04 2.28 2.28 1fr5A1 PRO 117 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 1fr5A1 PRO 117 HG2 -0.06 -0.01 0.04 -0.04 2.03 1.97 1fr5A1 PRO 117 HG3 -0.05 0.07 0.09 -0.04 2.03 2.09 1fr5A1 PRO 117 HD2 -0.04 0.14 0.21 -0.04 3.68 3.95 1fr5A1 PRO 117 HD3 -0.04 0.16 0.22 -0.04 3.65 3.94 1fr5A1 ILE 118 H -0.05 0.15 0.01 -0.55 8.25 7.80 1fr5A1 ILE 118 HA -0.01 -0.04 0.37 -0.75 4.18 3.74 1fr5A1 ILE 118 HB -0.12 0.32 0.21 -0.04 1.89 2.26 1fr5A1 ILE 118 HG12 -0.05 -0.05 0.10 -0.04 1.49 1.44 1fr5A1 ILE 118 HG13 -0.08 -0.08 0.14 -0.04 1.21 1.15 1fr5A1 ILE 118 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1fr5A1 ILE 118 HD13 -0.16 0.01 0.06 -0.04 0.88 0.75 1fr5A1 ALA 119 H 0.01 0.31 -0.12 -0.55 8.40 8.05 1fr5A1 ALA 119 HA 0.12 -0.02 0.36 -0.75 4.34 4.05 1fr5A1 ALA 119 HB3 0.07 0.01 -0.00 -0.04 1.41 1.44 1fr5A1 THR 120 H 0.01 0.42 -0.22 -0.55 8.28 7.94 1fr5A1 THR 120 HA 0.02 -0.05 0.22 -0.75 4.39 3.83 1fr5A1 THR 120 HB -0.03 0.05 -0.02 -0.04 4.32 4.28 1fr5A1 THR 120 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 1fr5A1 ALA 121 H -0.00 0.70 -0.16 -0.55 8.40 8.39 1fr5A1 ALA 121 HA 0.02 -0.01 0.32 -0.75 4.34 3.91 1fr5A1 ALA 121 HB3 0.01 0.07 -0.07 -0.04 1.41 1.37 1fr5A1 ILE 122 H 0.04 0.49 0.06 -0.55 8.25 8.29 1fr5A1 ILE 122 HA 0.04 -0.04 0.43 -0.75 4.18 3.86 1fr5A1 ILE 122 HB 0.07 0.16 0.17 -0.04 1.89 2.24 1fr5A1 ILE 122 HG12 0.07 -0.09 0.09 -0.04 1.49 1.52 1fr5A1 ILE 122 HG13 0.07 0.11 0.20 -0.04 1.21 1.55 1fr5A1 ILE 122 HG23 0.05 -0.03 -0.05 -0.04 0.93 0.86 1fr5A1 ILE 122 HD13 0.16 -0.03 -0.05 -0.04 0.88 0.92 1fr5A1 ALA 123 H 0.04 0.51 -0.40 -0.55 8.40 8.00 1fr5A1 ALA 123 HA 0.04 -0.00 0.46 -0.75 4.34 4.08 1fr5A1 ALA 123 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1fr5A1 ALA 124 H 0.04 0.85 -0.29 -0.55 8.40 8.44 1fr5A1 ALA 124 HA 0.03 0.14 0.86 -0.75 4.34 4.61 1fr5A1 ALA 124 HB3 0.04 -0.03 0.03 -0.04 1.41 1.41 1fr5A1 ASN 125 H 0.03 0.38 -0.01 -0.55 8.53 8.38 1fr5A1 ASN 125 HA 0.02 0.02 0.36 -0.75 4.76 4.40 1fr5A1 ASN 125 HB2 0.01 0.06 -0.26 -0.04 2.88 2.65 1fr5A1 ASN 125 HB3 0.00 -0.06 0.25 -0.04 2.79 2.94 1fr5A1 ASN 125 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1fr5A1 ASN 125 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.63 1fr5A1 SER 126 H 0.05 0.39 -0.08 -0.55 8.46 8.27 1fr5A1 SER 126 HA 0.06 0.12 0.79 -0.75 4.49 4.71 1fr5A1 SER 126 HB2 0.20 -0.09 0.08 -0.04 3.95 4.10 1fr5A1 SER 126 HB3 0.11 0.15 -0.30 -0.04 3.93 3.85 1fr5A1 GLY 127 H 0.13 0.10 0.08 -0.55 8.43 8.19 1fr5A1 GLY 127 HA2 0.07 0.14 0.65 -0.51 4.01 4.36 1fr5A1 GLY 127 HA3 0.09 0.04 0.30 -0.51 4.01 3.94 1fr5A1 ILE 128 H 0.05 0.14 0.13 -0.55 8.25 8.02 1fr5A1 ILE 128 HA -0.09 0.10 0.67 -0.75 4.18 4.11 1fr5A1 ILE 128 HB 0.00 0.00 0.15 -0.04 1.89 2.00 1fr5A1 ILE 128 HG12 -0.03 -0.02 -0.02 -0.04 1.49 1.38 1fr5A1 ILE 128 HG13 -0.05 0.03 -0.08 -0.04 1.21 1.06 1fr5A1 ILE 128 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.70 1fr5A1 ILE 128 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.80 1fr5A1 TYR 129 H -0.44 0.13 0.02 -0.55 8.29 7.45 1fr5A1 TYR 129 HA -0.00 0.17 0.41 -0.75 4.56 4.39 1fr5A1 TYR 129 HB2 -0.00 0.00 0.02 -0.04 3.06 3.04 1fr5A1 TYR 129 HB3 -0.00 0.07 -0.32 -0.04 2.98 2.69 1fr5A1 TYR 129 HD2 -0.00 0.02 -0.19 -0.04 7.15 6.94 1fr5A1 TYR 129 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81