============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 3 0.840 71.236 55.320 9.629 -99.200 -91.000 PHE 5 1.000 70.056 58.369 20.787 -99.200 -91.000 TRP 18 1.040 73.461 50.034 17.455 -99.200 -91.000 TRP6 18 1.020 71.130 50.022 17.038 -99.200 -91.000 TRP 19 1.040 72.397 45.916 17.558 -99.200 -91.000 TRP6 19 1.020 70.354 45.824 16.361 -99.200 -91.000 PHE 21 1.000 72.577 51.634 26.059 -99.200 -91.000 TYR 24 0.840 68.012 48.654 30.602 -99.200 -91.000 TYR 27 0.840 58.979 55.216 29.341 -99.200 -91.000 HIS 46 0.900 66.122 60.040 22.627 -99.200 -91.000 TYR 50 0.840 64.156 61.397 18.980 -99.200 -91.000 PHE 63 1.000 63.130 58.905 9.349 -99.200 -91.000 TYR 66 0.840 71.907 65.006 15.600 -99.200 -91.000 TYR 68 0.840 77.077 63.507 16.058 -99.200 -91.000 PHE 99 1.000 70.866 55.926 26.588 -99.200 -91.000 TYR 104 0.840 72.346 47.369 29.612 -99.200 -91.000 TYR 109 0.840 68.528 43.384 25.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y75A1 ASN 1 HA -0.20 0.10 -0.20 -0.75 4.76 3.70 1y75A1 ASN 1 HB2 -0.25 -0.01 0.06 -0.04 2.88 2.64 1y75A1 ASN 1 HB3 -0.15 0.23 -0.35 -0.04 2.79 2.48 1y75A1 ASN 1 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.95 1y75A1 ASN 1 HD22 -0.09 0.09 -0.02 -0.04 7.74 7.69 1y75A1 THR 2 H -0.39 0.51 0.17 -0.55 8.28 8.02 1y75A1 THR 2 HA -0.09 0.05 0.35 -0.75 4.39 3.95 1y75A1 THR 2 HB -0.79 -0.06 0.13 -0.04 4.32 3.56 1y75A1 THR 2 HG23 -0.36 -0.00 -0.07 -0.04 1.22 0.75 1y75A1 TYR 3 H -0.61 0.14 -0.17 -0.55 8.29 7.11 1y75A1 TYR 3 HA -0.27 0.06 0.40 -0.75 4.56 3.99 1y75A1 TYR 3 HB2 -0.12 0.03 0.01 -0.04 3.06 2.95 1y75A1 TYR 3 HB3 -0.11 0.02 0.01 -0.04 2.98 2.86 1y75A1 TYR 3 HD2 -0.14 0.02 0.00 -0.04 7.15 6.99 1y75A1 TYR 3 HE2 -0.05 0.02 0.00 -0.04 6.85 6.78 1y75A1 GLN 4 H -0.11 0.30 -0.26 -0.55 8.47 7.85 1y75A1 GLN 4 HA 0.05 0.02 0.44 -0.75 4.36 4.11 1y75A1 GLN 4 HB2 -0.49 0.27 0.09 -0.04 2.15 1.98 1y75A1 GLN 4 HB3 -0.58 -0.06 0.00 -0.04 2.02 1.34 1y75A1 GLN 4 HG2 0.00 -0.06 0.01 -0.04 2.40 2.32 1y75A1 GLN 4 HG3 -0.21 -0.03 0.04 -0.04 2.39 2.15 1y75A1 GLN 4 HE21 -0.02 0.41 0.19 -0.04 6.97 7.51 1y75A1 GLN 4 HE22 0.15 -0.08 0.06 -0.04 7.69 7.78 1y75A1 PHE 5 H 0.04 0.58 -0.09 -0.55 8.34 8.32 1y75A1 PHE 5 HA -0.10 -0.02 0.34 -0.75 4.62 4.08 1y75A1 PHE 5 HB2 0.02 0.06 0.02 -0.04 3.15 3.21 1y75A1 PHE 5 HB3 -0.13 0.14 0.09 -0.04 3.06 3.12 1y75A1 PHE 5 HD2 -0.12 -0.02 -0.01 -0.04 7.28 7.09 1y75A1 PHE 5 HE2 -0.43 0.05 -0.04 -0.04 7.38 6.92 1y75A1 PHE 5 HZ -0.71 -0.00 -0.10 -0.04 7.32 6.47 1y75A1 ARG 6 H -0.21 0.52 -0.27 -0.55 8.46 7.95 1y75A1 ARG 6 HA -0.49 -0.00 0.36 -0.75 4.34 3.45 1y75A1 ARG 6 HB2 -0.81 0.03 0.08 -0.04 1.90 1.15 1y75A1 ARG 6 HB3 -0.36 0.22 0.14 -0.04 1.80 1.75 1y75A1 ARG 6 HG2 -0.42 -0.03 -0.13 -0.04 1.67 1.06 1y75A1 ARG 6 HG3 -1.72 -0.07 0.02 -0.04 1.67 -0.14 1y75A1 ARG 6 HD2 -0.77 -0.06 -0.02 -0.04 3.22 2.32 1y75A1 ARG 6 HD3 -0.79 -0.00 -0.01 -0.04 3.22 2.37 1y75A1 ASN 7 H -0.06 0.37 -0.32 -0.55 8.53 7.98 1y75A1 ASN 7 HA 0.01 0.02 0.50 -0.75 4.76 4.54 1y75A1 ASN 7 HB2 0.18 0.17 0.19 -0.04 2.88 3.38 1y75A1 ASN 7 HB3 0.17 -0.05 -0.02 -0.04 2.79 2.85 1y75A1 ASN 7 HD21 0.02 -0.09 -0.01 -0.04 7.03 6.90 1y75A1 ASN 7 HD22 0.04 0.39 0.12 -0.04 7.74 8.25 1y75A1 MET 8 H 0.03 0.51 -0.09 -0.55 8.47 8.37 1y75A1 MET 8 HA 0.12 -0.02 0.29 -0.75 4.52 4.16 1y75A1 MET 8 HB2 0.08 0.14 0.05 -0.04 2.15 2.37 1y75A1 MET 8 HB3 0.04 -0.03 -0.06 -0.04 2.03 1.94 1y75A1 MET 8 HG2 0.13 -0.07 -0.10 -0.04 2.63 2.55 1y75A1 MET 8 HG3 -0.09 0.21 -0.05 -0.04 2.56 2.58 1y75A1 MET 8 HE3 -0.19 0.00 -0.13 -0.04 2.10 1.74 1y75A1 ILE 9 H -0.15 0.48 -0.34 -0.55 8.25 7.68 1y75A1 ILE 9 HA -0.09 0.03 0.32 -0.75 4.18 3.69 1y75A1 ILE 9 HB -0.12 0.13 0.12 -0.04 1.89 1.99 1y75A1 ILE 9 HG12 -0.41 -0.03 -0.04 -0.04 1.49 0.97 1y75A1 ILE 9 HG13 -0.69 0.20 0.02 -0.04 1.21 0.70 1y75A1 ILE 9 HG23 0.08 0.00 -0.20 -0.04 0.93 0.77 1y75A1 ILE 9 HD13 -0.56 -0.03 -0.08 -0.04 0.88 0.17 1y75A1 GLN 10 H 0.02 0.45 -0.08 -0.55 8.47 8.31 1y75A1 GLN 10 HA 0.11 0.15 0.26 -0.75 4.36 4.13 1y75A1 GLN 10 HB2 0.06 0.07 0.13 -0.04 2.15 2.36 1y75A1 GLN 10 HB3 0.08 -0.05 0.07 -0.04 2.02 2.09 1y75A1 GLN 10 HG2 0.17 -0.03 0.09 -0.04 2.40 2.59 1y75A1 GLN 10 HG3 0.11 0.10 0.14 -0.04 2.39 2.70 1y75A1 GLN 10 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.89 1y75A1 GLN 10 HE22 0.05 0.07 0.03 -0.04 7.69 7.80 1y75A1 CYS 11 H 0.04 0.38 -0.70 -0.55 8.50 7.68 1y75A1 CYS 11 HA 0.05 -0.04 0.33 -0.75 4.58 4.17 1y75A1 CYS 11 HB2 0.07 0.11 0.10 -0.04 2.97 3.21 1y75A1 CYS 11 HB3 0.05 0.09 0.02 -0.04 2.97 3.09 1y75A1 THR 12 H 0.02 0.60 0.05 -0.55 8.28 8.40 1y75A1 THR 12 HA 0.03 -0.03 0.60 -0.75 4.39 4.24 1y75A1 THR 12 HB 0.02 -0.01 0.07 -0.04 4.32 4.35 1y75A1 THR 12 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 1y75A1 VAL 13 H 0.07 0.66 -0.32 -0.55 8.24 8.10 1y75A1 VAL 13 HA 0.08 0.14 0.81 -0.75 4.13 4.41 1y75A1 VAL 13 HB 0.22 0.01 0.05 -0.04 2.12 2.36 1y75A1 VAL 13 HG13 0.19 -0.04 -0.13 -0.04 0.97 0.94 1y75A1 VAL 13 HG23 0.14 0.01 -0.30 -0.04 0.95 0.76 1y75A1 PRO 14 HA 0.06 0.14 0.53 -0.51 4.44 4.67 1y75A1 PRO 14 HB2 0.03 -0.06 0.00 -0.04 2.28 2.22 1y75A1 PRO 14 HB3 0.04 -0.02 0.12 -0.04 2.02 2.12 1y75A1 PRO 14 HG2 0.03 -0.06 0.05 -0.04 2.03 2.01 1y75A1 PRO 14 HG3 0.04 0.28 0.09 -0.04 2.03 2.40 1y75A1 PRO 14 HD2 0.04 0.00 0.06 -0.04 3.68 3.75 1y75A1 PRO 14 HD3 0.05 0.23 -0.62 -0.04 3.65 3.27 1y75A1 SER 15 H 0.04 0.14 -0.28 -0.55 8.46 7.82 1y75A1 SER 15 HA 0.00 0.07 0.42 -0.75 4.49 4.24 1y75A1 SER 15 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 1y75A1 SER 15 HB3 0.01 -0.01 0.06 -0.04 3.93 3.96 1y75A1 ARG 17 H 0.05 0.42 -0.78 -0.55 8.46 7.60 1y75A1 ARG 17 HA -0.09 0.06 0.66 -0.75 4.34 4.22 1y75A1 ARG 17 HB2 0.07 0.09 -0.16 -0.04 1.90 1.87 1y75A1 ARG 17 HB3 -0.21 -0.02 -0.09 -0.04 1.80 1.45 1y75A1 ARG 17 HG2 -0.31 -0.01 0.05 -0.04 1.67 1.37 1y75A1 ARG 17 HG3 -0.11 -0.01 -0.61 -0.04 1.67 0.89 1y75A1 ARG 17 HD2 -0.06 0.04 -0.14 -0.04 3.22 3.01 1y75A1 ARG 17 HD3 -0.82 -0.04 -0.10 -0.04 3.22 2.22 1y75A1 SER 18 H -0.09 0.11 0.13 -0.55 8.46 8.06 1y75A1 SER 18 HA 0.12 0.18 0.61 -0.75 4.49 4.64 1y75A1 SER 18 HB2 0.03 0.12 0.10 -0.04 3.95 4.15 1y75A1 SER 18 HB3 -0.05 -0.01 0.15 -0.04 3.93 3.99 1y75A1 TRP 19 H 0.34 0.22 0.15 -0.55 7.97 8.13 1y75A1 TRP 19 HA 0.22 0.16 0.26 -0.75 4.62 4.51 1y75A1 TRP 19 HB2 -0.12 0.03 0.09 -0.04 3.23 3.19 1y75A1 TRP 19 HB3 -0.05 0.11 0.13 -0.04 3.23 3.38 1y75A1 TRP 19 HD1 -0.04 0.03 0.06 -0.04 7.22 7.23 1y75A1 TRP 19 HE1 -0.10 0.02 -0.02 -0.04 10.20 10.06 1y75A1 TRP 19 HE3 -0.29 -0.00 -0.16 -0.04 7.59 7.10 1y75A1 TRP 19 HZ2 -0.66 0.01 -0.04 -0.04 7.44 6.70 1y75A1 TRP 19 HZ3 -0.38 0.04 -0.07 -0.04 7.13 6.68 1y75A1 TRP 19 HH2 -0.72 0.02 -0.04 -0.04 7.19 6.41 1y75A1 TRP 20 H -0.36 0.02 -0.60 -0.55 7.97 6.48 1y75A1 TRP 20 HA -0.79 0.12 0.43 -0.75 4.62 3.63 1y75A1 TRP 20 HB2 -0.40 -0.00 -0.02 -0.04 3.23 2.77 1y75A1 TRP 20 HB3 -0.33 0.05 0.00 -0.04 3.23 2.91 1y75A1 TRP 20 HD1 -0.51 -0.04 -0.00 -0.04 7.22 6.63 1y75A1 TRP 20 HE1 -0.09 0.02 -0.02 -0.04 10.20 10.07 1y75A1 TRP 20 HE3 -0.32 -0.01 0.01 -0.04 7.59 7.23 1y75A1 TRP 20 HZ2 0.18 0.00 -0.02 -0.04 7.44 7.56 1y75A1 TRP 20 HZ3 -0.05 0.03 -0.01 -0.04 7.13 7.06 1y75A1 TRP 20 HH2 0.11 0.01 -0.01 -0.04 7.19 7.26 1y75A1 ASP 21 H -0.14 0.65 -0.28 -0.55 8.40 8.09 1y75A1 ASP 21 HA -0.25 0.04 0.31 -0.75 4.63 3.97 1y75A1 ASP 21 HB2 -0.68 0.18 -0.03 -0.04 2.71 2.14 1y75A1 ASP 21 HB3 -0.75 -0.03 0.02 -0.04 2.70 1.90 1y75A1 PHE 22 H 0.07 0.31 -0.88 -0.55 8.34 7.29 1y75A1 PHE 22 HA 0.09 0.12 0.79 -0.75 4.62 4.87 1y75A1 PHE 22 HB2 0.08 0.14 -0.05 -0.04 3.15 3.27 1y75A1 PHE 22 HB3 -0.11 -0.06 0.08 -0.04 3.06 2.93 1y75A1 PHE 22 HD2 -0.27 -0.03 -0.10 -0.04 7.28 6.84 1y75A1 PHE 22 HE2 -0.14 0.04 -0.17 -0.04 7.38 7.07 1y75A1 PHE 22 HZ 0.02 0.06 -0.15 -0.04 7.32 7.21 1y75A1 ALA 23 H 0.19 0.48 -0.13 -0.55 8.40 8.38 1y75A1 ALA 23 HA 0.20 0.12 0.63 -0.75 4.34 4.53 1y75A1 ALA 23 HB3 0.02 0.00 0.09 -0.04 1.41 1.49 1y75A1 ASP 24 H 0.22 0.03 -0.37 -0.55 8.40 7.74 1y75A1 ASP 24 HA 0.01 0.29 0.51 -0.75 4.63 4.68 1y75A1 ASP 24 HB2 -0.00 0.08 -0.25 -0.04 2.71 2.50 1y75A1 ASP 24 HB3 -0.35 -0.07 0.10 -0.04 2.70 2.34 1y75A1 TYR 25 H 0.18 0.39 0.01 -0.55 8.29 8.32 1y75A1 TYR 25 HA -0.08 0.15 1.08 -0.75 4.56 4.95 1y75A1 TYR 25 HB2 0.07 0.19 0.01 -0.04 3.06 3.28 1y75A1 TYR 25 HB3 0.01 -0.06 0.10 -0.04 2.98 2.99 1y75A1 TYR 25 HD2 -0.31 -0.02 -0.32 -0.04 7.15 6.46 1y75A1 TYR 25 HE2 -0.64 -0.13 -0.16 -0.04 6.85 5.88 1y75A1 GLY 26 H -0.47 0.97 0.35 -0.55 8.43 8.73 1y75A1 GLY 26 HA2 -0.16 0.07 0.35 -0.51 4.01 3.76 1y75A1 GLY 26 HA3 0.05 -0.17 0.45 -0.51 4.01 3.83 1y75A1 CYS 27 H 0.04 -0.02 0.13 -0.55 8.50 8.11 1y75A1 CYS 27 HA -0.13 0.23 0.57 -0.75 4.58 4.50 1y75A1 CYS 27 HB2 -0.10 -0.10 -0.15 -0.04 2.97 2.57 1y75A1 CYS 27 HB3 -0.39 0.16 -0.11 -0.04 2.97 2.58 1y75A1 TYR 28 H 0.18 -0.03 -0.03 -0.55 8.29 7.86 1y75A1 TYR 28 HA 0.05 0.11 0.98 -0.75 4.56 4.95 1y75A1 TYR 28 HB2 0.07 0.10 0.02 -0.04 3.06 3.22 1y75A1 TYR 28 HB3 0.07 0.01 -0.28 -0.04 2.98 2.74 1y75A1 TYR 28 HD2 0.04 -0.09 -0.15 -0.04 7.15 6.91 1y75A1 TYR 28 HE2 0.02 0.15 -0.21 -0.04 6.85 6.77 1y75A1 CYS 29 H 0.19 0.34 0.02 -0.55 8.50 8.49 1y75A1 CYS 29 HA 0.18 0.04 0.61 -0.75 4.58 4.66 1y75A1 CYS 29 HB2 0.21 -0.05 0.25 -0.04 2.97 3.34 1y75A1 CYS 29 HB3 0.18 0.37 0.12 -0.04 2.97 3.61 1y75A1 GLY 30 H 0.15 0.20 0.30 -0.55 8.43 8.53 1y75A1 GLY 30 HA2 0.12 -0.00 0.29 -0.51 4.01 3.91 1y75A1 GLY 30 HA3 0.09 0.21 0.53 -0.51 4.01 4.32 1y75A1 CYS 32 H 0.13 0.56 0.01 -0.55 8.50 8.65 1y75A1 CYS 32 HA 0.17 0.01 0.51 -0.75 4.58 4.52 1y75A1 CYS 32 HB2 0.09 0.07 -0.24 -0.04 2.97 2.85 1y75A1 CYS 32 HB3 0.10 0.01 0.09 -0.04 2.97 3.13 1y75A1 GLY 33 H -0.05 0.03 0.07 -0.55 8.43 7.94 1y75A1 GLY 33 HA2 -0.02 0.16 0.76 -0.51 4.01 4.39 1y75A1 GLY 33 HA3 -0.13 0.03 0.36 -0.51 4.01 3.76 1y75A1 SER 34 H -0.31 0.34 0.20 -0.55 8.46 8.15 1y75A1 SER 34 HA -0.09 0.07 0.57 -0.75 4.49 4.29 1y75A1 SER 34 HB2 0.04 -0.06 0.12 -0.04 3.95 4.02 1y75A1 SER 34 HB3 0.01 0.07 -0.25 -0.04 3.93 3.72 1y75A1 GLY 35 H 0.11 0.14 0.17 -0.55 8.43 8.31 1y75A1 GLY 35 HA2 0.02 0.08 0.30 -0.51 4.01 3.89 1y75A1 GLY 35 HA3 -0.04 0.20 0.93 -0.51 4.01 4.59 1y75A1 THR 36 H 0.04 0.21 0.10 -0.55 8.28 8.08 1y75A1 THR 36 HA 0.10 0.17 0.71 -0.75 4.39 4.61 1y75A1 THR 36 HB 0.03 0.01 0.12 -0.04 4.32 4.44 1y75A1 THR 36 HG23 0.04 0.05 -0.13 -0.04 1.22 1.14 1y75A1 PRO 37 HA 0.21 -0.21 0.51 -0.51 4.44 4.44 1y75A1 PRO 37 HB2 0.05 0.06 0.04 -0.04 2.28 2.40 1y75A1 PRO 37 HB3 0.10 -0.12 -0.07 -0.04 2.02 1.89 1y75A1 PRO 37 HG2 -0.07 0.06 0.05 -0.04 2.03 2.03 1y75A1 PRO 37 HG3 -0.05 -0.00 -0.09 -0.04 2.03 1.85 1y75A1 PRO 37 HD2 0.16 0.17 0.26 -0.04 3.68 4.23 1y75A1 PRO 37 HD3 0.77 0.19 -0.29 -0.04 3.65 4.29 1y75A1 VAL 38 H 0.11 -0.05 0.24 -0.55 8.24 7.99 1y75A1 VAL 38 HA 0.03 0.20 0.49 -0.75 4.13 4.10 1y75A1 VAL 38 HB 0.03 -0.15 0.16 -0.04 2.12 2.12 1y75A1 VAL 38 HG13 -0.05 0.01 0.04 -0.04 0.97 0.93 1y75A1 VAL 38 HG23 -0.01 0.02 0.08 -0.04 0.95 1.00 1y75A1 ASP 39 H 0.09 0.07 -0.05 -0.55 8.40 7.97 1y75A1 ASP 39 HA 0.05 0.21 0.29 -0.75 4.63 4.43 1y75A1 ASP 39 HB2 0.07 -0.08 0.21 -0.04 2.71 2.88 1y75A1 ASP 39 HB3 0.06 0.33 0.18 -0.04 2.70 3.22 1y75A1 ASP 40 H 0.05 0.25 0.15 -0.55 8.40 8.30 1y75A1 ASP 40 HA 0.04 0.09 0.38 -0.75 4.63 4.39 1y75A1 ASP 40 HB2 0.04 0.01 0.18 -0.04 2.71 2.90 1y75A1 ASP 40 HB3 0.04 0.11 0.04 -0.04 2.70 2.85 1y75A1 LEU 41 H 0.04 0.16 -0.12 -0.55 8.37 7.91 1y75A1 LEU 41 HA 0.02 0.17 0.33 -0.75 4.35 4.12 1y75A1 LEU 41 HB2 -0.11 0.27 0.00 -0.04 1.64 1.77 1y75A1 LEU 41 HB3 -0.20 -0.13 0.01 -0.04 1.64 1.27 1y75A1 LEU 41 HG -0.51 -0.09 -0.23 -0.04 1.64 0.77 1y75A1 LEU 41 HD13 -0.33 0.05 0.04 -0.04 0.93 0.65 1y75A1 LEU 41 HD23 -0.70 0.03 -0.08 -0.04 0.89 0.09 1y75A1 ASP 42 H 0.12 0.08 -0.32 -0.55 8.40 7.74 1y75A1 ASP 42 HA 0.18 0.08 0.41 -0.75 4.63 4.55 1y75A1 ASP 42 HB2 0.24 0.04 0.11 -0.04 2.71 3.06 1y75A1 ASP 42 HB3 0.16 0.02 0.14 -0.04 2.70 2.97 1y75A1 ARG 43 H 0.06 0.55 -0.11 -0.55 8.46 8.40 1y75A1 ARG 43 HA -0.08 0.01 0.43 -0.75 4.34 3.94 1y75A1 ARG 43 HB2 0.02 0.21 0.13 -0.04 1.90 2.22 1y75A1 ARG 43 HB3 -0.02 -0.00 0.00 -0.04 1.80 1.74 1y75A1 ARG 43 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 1y75A1 ARG 43 HG3 0.03 0.07 -0.07 -0.04 1.67 1.67 1y75A1 ARG 43 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 1y75A1 ARG 43 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 1y75A1 CYS 44 H 0.07 0.40 -0.36 -0.55 8.50 8.07 1y75A1 CYS 44 HA 0.07 0.04 0.38 -0.75 4.58 4.31 1y75A1 CYS 44 HB2 0.23 0.39 0.19 -0.04 2.97 3.73 1y75A1 CYS 44 HB3 0.34 -0.02 -0.04 -0.04 2.97 3.22 1y75A1 CYS 45 H 0.15 0.34 -0.23 -0.55 8.50 8.21 1y75A1 CYS 45 HA 0.22 0.04 0.38 -0.75 4.58 4.47 1y75A1 CYS 45 HB2 0.22 0.04 -0.01 -0.04 2.97 3.18 1y75A1 CYS 45 HB3 0.22 0.05 -0.32 -0.04 2.97 2.88 1y75A1 GLN 46 H -0.06 0.34 -0.27 -0.55 8.47 7.93 1y75A1 GLN 46 HA -0.44 0.01 0.41 -0.75 4.36 3.58 1y75A1 GLN 46 HB2 -1.07 -0.06 0.07 -0.04 2.15 1.05 1y75A1 GLN 46 HB3 -0.29 0.15 0.23 -0.04 2.02 2.07 1y75A1 GLN 46 HG2 -0.29 -0.01 -0.30 -0.04 2.40 1.76 1y75A1 GLN 46 HG3 -0.82 -0.00 0.01 -0.04 2.39 1.54 1y75A1 GLN 46 HE21 -0.09 0.00 0.02 -0.04 6.97 6.86 1y75A1 GLN 46 HE22 -0.21 0.02 0.02 -0.04 7.69 7.48 1y75A1 VAL 47 H -0.06 0.66 -0.08 -0.55 8.24 8.21 1y75A1 VAL 47 HA -0.06 0.01 0.44 -0.75 4.13 3.76 1y75A1 VAL 47 HB -0.01 0.18 0.13 -0.04 2.12 2.37 1y75A1 VAL 47 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 1y75A1 VAL 47 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 1y75A1 HIS 48 H 0.07 0.33 -0.38 -0.55 8.41 7.88 1y75A1 HIS 48 HA -0.14 0.05 0.48 -0.75 4.63 4.27 1y75A1 HIS 48 HB2 -0.10 0.07 0.08 -0.04 3.26 3.26 1y75A1 HIS 48 HB3 -0.06 0.10 0.17 -0.04 3.20 3.36 1y75A1 HIS 48 HD2 -0.42 0.14 -0.29 -0.04 6.97 6.35 1y75A1 HIS 48 HE1 -1.22 -0.00 -0.10 -0.04 7.75 6.39 1y75A1 CYS 49 H 0.03 0.59 -0.01 -0.55 8.50 8.56 1y75A1 CYS 49 HA -0.14 0.02 0.40 -0.75 4.58 4.10 1y75A1 CYS 49 HB2 0.08 0.07 0.11 -0.04 2.97 3.18 1y75A1 CYS 49 HB3 0.07 -0.00 0.06 -0.04 2.97 3.06 1y75A1 ASN 50 H -0.04 0.49 -0.13 -0.55 8.53 8.30 1y75A1 ASN 50 HA 0.00 0.03 0.44 -0.75 4.76 4.48 1y75A1 ASN 50 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 1y75A1 ASN 50 HB3 -0.05 0.11 0.11 -0.04 2.79 2.92 1y75A1 ASN 50 HD21 -0.02 -0.04 -0.06 -0.04 7.03 6.86 1y75A1 ASN 50 HD22 -0.04 0.06 -0.09 -0.04 7.74 7.63 1y75A1 CYS 51 H -0.09 0.36 -0.51 -0.55 8.50 7.71 1y75A1 CYS 51 HA -0.05 0.00 0.46 -0.75 4.58 4.24 1y75A1 CYS 51 HB2 -0.11 0.28 0.22 -0.04 2.97 3.32 1y75A1 CYS 51 HB3 -0.22 0.15 0.19 -0.04 2.97 3.04 1y75A1 TYR 52 H -0.03 0.50 -0.10 -0.55 8.29 8.11 1y75A1 TYR 52 HA -0.16 -0.01 0.46 -0.75 4.56 4.10 1y75A1 TYR 52 HB2 -0.15 0.18 0.23 -0.04 3.06 3.28 1y75A1 TYR 52 HB3 -0.08 -0.05 -0.03 -0.04 2.98 2.78 1y75A1 TYR 52 HD2 -0.24 -0.01 -0.05 -0.04 7.15 6.81 1y75A1 TYR 52 HE2 -0.18 -0.03 -0.10 -0.04 6.85 6.50 1y75A1 ARG 53 H 0.05 0.46 -0.23 -0.55 8.46 8.18 1y75A1 ARG 53 HA 0.03 0.02 0.45 -0.75 4.34 4.09 1y75A1 ARG 53 HB2 0.02 0.13 0.17 -0.04 1.90 2.17 1y75A1 ARG 53 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 1y75A1 ARG 53 HG2 0.05 -0.05 0.02 -0.04 1.67 1.65 1y75A1 ARG 53 HG3 0.06 0.26 0.07 -0.04 1.67 2.01 1y75A1 ARG 53 HD2 0.03 -0.05 -0.11 -0.04 3.22 3.06 1y75A1 ARG 53 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.17 1y75A1 GLN 54 H -0.01 0.41 -0.26 -0.55 8.47 8.07 1y75A1 GLN 54 HA -0.01 0.06 0.52 -0.75 4.36 4.17 1y75A1 GLN 54 HB2 -0.03 0.14 0.15 -0.04 2.15 2.37 1y75A1 GLN 54 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.90 1y75A1 GLN 54 HG2 -0.01 0.14 0.07 -0.04 2.40 2.55 1y75A1 GLN 54 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.32 1y75A1 GLN 54 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.89 1y75A1 GLN 54 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.64 1y75A1 ALA 55 H -0.04 0.41 -0.17 -0.55 8.40 8.05 1y75A1 ALA 55 HA -0.05 -0.01 0.42 -0.75 4.34 3.95 1y75A1 ALA 55 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 1y75A1 GLY 56 H -0.03 0.35 -0.41 -0.55 8.43 7.79 1y75A1 GLY 56 HA2 -0.04 0.22 0.51 -0.51 4.01 4.19 1y75A1 GLY 56 HA3 -0.02 0.02 0.33 -0.51 4.01 3.83 1y75A1 GLU 57 H -0.02 0.40 -0.57 -0.55 8.60 7.86 1y75A1 GLU 57 HA -0.01 0.04 0.48 -0.75 4.29 4.04 1y75A1 GLU 57 HB2 -0.02 0.13 0.08 -0.04 2.09 2.25 1y75A1 GLU 57 HB3 -0.01 -0.10 0.14 -0.04 1.99 1.97 1y75A1 GLU 57 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.25 1y75A1 GLU 57 HG3 -0.01 0.20 0.15 -0.04 2.34 2.64 1y75A1 ILE 58 H -0.03 0.50 -0.42 -0.55 8.25 7.75 1y75A1 ILE 58 HA -0.02 0.04 0.68 -0.75 4.18 4.13 1y75A1 ILE 58 HB -0.03 0.17 0.18 -0.04 1.89 2.18 1y75A1 ILE 58 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.39 1y75A1 ILE 58 HG13 -0.03 0.09 -0.01 -0.04 1.21 1.23 1y75A1 ILE 58 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.69 1y75A1 ILE 58 HD13 -0.03 -0.04 -0.11 -0.04 0.88 0.66 1y75A1 SER 59 H -0.01 0.14 0.12 -0.55 8.46 8.15 1y75A1 SER 59 HA -0.01 0.03 0.34 -0.75 4.49 4.09 1y75A1 SER 59 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 1y75A1 SER 59 HB3 -0.01 0.04 0.15 -0.04 3.93 4.07 1y75A1 GLY 60 H -0.02 0.15 0.19 -0.55 8.43 8.21 1y75A1 GLY 60 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 1y75A1 GLY 60 HA3 -0.02 0.08 0.59 -0.51 4.01 4.15 1y75A1 CYS 61 H -0.02 0.48 0.01 -0.55 8.50 8.42 1y75A1 CYS 61 HA -0.02 0.02 0.82 -0.75 4.58 4.64 1y75A1 CYS 61 HB2 -0.03 -0.00 -0.02 -0.04 2.97 2.88 1y75A1 CYS 61 HB3 -0.04 0.23 0.23 -0.04 2.97 3.35 1y75A1 ARG 62 H -0.01 0.21 0.10 -0.55 8.46 8.21 1y75A1 ARG 62 HA -0.00 0.27 0.91 -0.75 4.34 4.77 1y75A1 ARG 62 HB2 0.07 -0.05 0.20 -0.04 1.90 2.07 1y75A1 ARG 62 HB3 0.13 -0.03 0.06 -0.04 1.80 1.92 1y75A1 ARG 62 HG2 -0.03 0.05 -0.29 -0.04 1.67 1.37 1y75A1 ARG 62 HG3 -0.04 0.07 -0.05 -0.04 1.67 1.60 1y75A1 ARG 62 HD2 -0.08 0.02 -0.02 -0.04 3.22 3.09 1y75A1 ARG 62 HD3 -0.10 0.02 -0.04 -0.04 3.22 3.05 1y75A1 PRO 63 HA -0.33 0.09 0.44 -0.51 4.44 4.13 1y75A1 PRO 63 HB2 -0.59 0.03 0.11 -0.04 2.28 1.79 1y75A1 PRO 63 HB3 -0.92 0.03 0.09 -0.04 2.02 1.18 1y75A1 PRO 63 HG2 -0.17 0.20 -0.01 -0.04 2.03 2.01 1y75A1 PRO 63 HG3 -0.21 -0.00 -0.12 -0.04 2.03 1.66 1y75A1 PRO 63 HD2 -0.07 0.49 0.25 -0.04 3.68 4.31 1y75A1 PRO 63 HD3 -0.09 -0.11 -1.31 -0.04 3.65 2.10 1y75A1 LYS 64 H -0.03 0.14 -0.15 -0.55 8.42 7.83 1y75A1 LYS 64 HA -0.15 0.12 0.57 -0.75 4.32 4.11 1y75A1 LYS 64 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 1y75A1 LYS 64 HB3 -0.66 0.02 -0.02 -0.04 1.79 1.08 1y75A1 LYS 64 HG2 -0.05 0.04 0.03 -0.04 1.46 1.45 1y75A1 LYS 64 HG3 -0.30 -0.06 0.11 -0.04 1.46 1.17 1y75A1 LYS 64 HD2 0.15 0.00 0.00 -0.04 1.69 1.81 1y75A1 LYS 64 HD3 0.26 0.03 -0.05 -0.04 1.68 1.87 1y75A1 LYS 64 HE2 0.69 -0.03 -0.08 -0.04 2.99 3.54 1y75A1 LYS 64 HE3 0.20 0.02 -0.01 -0.04 2.99 3.16 1y75A1 PHE 65 H 0.13 0.40 -0.38 -0.55 8.34 7.95 1y75A1 PHE 65 HA -0.10 0.12 1.04 -0.75 4.62 4.92 1y75A1 PHE 65 HB2 -0.05 0.03 0.04 -0.04 3.15 3.13 1y75A1 PHE 65 HB3 -0.04 -0.02 0.06 -0.04 3.06 3.02 1y75A1 PHE 65 HD2 -0.04 -0.03 -0.06 -0.04 7.28 7.10 1y75A1 PHE 65 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1y75A1 PHE 65 HZ -0.00 0.02 -0.03 -0.04 7.32 7.26 1y75A1 LYS 66 H 0.01 0.50 0.15 -0.55 8.42 8.52 1y75A1 LYS 66 HA 0.02 -0.05 0.41 -0.75 4.32 3.94 1y75A1 LYS 66 HB2 -0.01 -0.07 -0.06 -0.04 1.87 1.68 1y75A1 LYS 66 HB3 -0.01 0.04 0.00 -0.04 1.79 1.78 1y75A1 LYS 66 HG2 0.02 -0.10 -0.33 -0.04 1.46 1.01 1y75A1 LYS 66 HG3 0.05 0.12 -0.43 -0.04 1.46 1.16 1y75A1 LYS 66 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 1y75A1 LYS 66 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 1y75A1 LYS 66 HE2 0.02 -0.26 -0.04 -0.04 2.99 2.67 1y75A1 LYS 66 HE3 0.03 0.20 0.03 -0.04 2.99 3.20 1y75A1 THR 67 H -0.01 0.06 0.26 -0.55 8.28 8.04 1y75A1 THR 67 HA -0.24 0.18 0.66 -0.75 4.39 4.23 1y75A1 THR 67 HB -0.01 -0.06 0.14 -0.04 4.32 4.34 1y75A1 THR 67 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 1y75A1 TYR 68 H -0.59 0.22 0.19 -0.55 8.29 7.56 1y75A1 TYR 68 HA 0.02 0.14 0.88 -0.75 4.56 4.84 1y75A1 TYR 68 HB2 0.01 -0.03 0.05 -0.04 3.06 3.05 1y75A1 TYR 68 HB3 -0.03 0.00 -0.06 -0.04 2.98 2.85 1y75A1 TYR 68 HD2 -0.01 -0.03 -0.34 -0.04 7.15 6.74 1y75A1 TYR 68 HE2 -0.58 -0.01 -0.16 -0.04 6.85 6.06 1y75A1 THR 69 H 0.22 0.16 0.09 -0.55 8.28 8.20 1y75A1 THR 69 HA 0.21 0.22 0.94 -0.75 4.39 5.00 1y75A1 THR 69 HB 0.09 -0.11 -0.00 -0.04 4.32 4.26 1y75A1 THR 69 HG23 0.05 0.02 -0.02 -0.04 1.22 1.23 1y75A1 TYR 70 H 0.21 0.35 0.23 -0.55 8.29 8.53 1y75A1 TYR 70 HA 0.04 0.14 0.94 -0.75 4.56 4.92 1y75A1 TYR 70 HB2 0.04 0.04 -0.02 -0.04 3.06 3.08 1y75A1 TYR 70 HB3 0.12 -0.02 -0.29 -0.04 2.98 2.75 1y75A1 TYR 70 HD2 0.16 0.01 -0.21 -0.04 7.15 7.06 1y75A1 TYR 70 HE2 0.04 0.00 -0.08 -0.04 6.85 6.78 1y75A1 GLU 71 H 0.08 0.82 0.37 -0.55 8.60 9.32 1y75A1 GLU 71 HA -0.28 0.13 0.83 -0.75 4.29 4.22 1y75A1 GLU 71 HB2 -0.04 -0.03 -0.07 -0.04 2.09 1.92 1y75A1 GLU 71 HB3 -0.03 -0.01 -0.07 -0.04 1.99 1.84 1y75A1 GLU 71 HG2 -0.08 0.01 -0.01 -0.04 2.34 2.22 1y75A1 GLU 71 HG3 -0.10 0.05 0.02 -0.04 2.34 2.27 1y75A1 CYS 72 H -0.13 0.24 0.05 -0.55 8.50 8.10 1y75A1 CYS 72 HA 0.06 0.33 0.99 -0.75 4.58 5.21 1y75A1 CYS 72 HB2 0.16 0.03 -0.03 -0.04 2.97 3.10 1y75A1 CYS 72 HB3 0.16 -0.06 -0.05 -0.04 2.97 2.97 1y75A1 SER 73 H 0.02 0.78 0.10 -0.55 8.46 8.81 1y75A1 SER 73 HA 0.00 0.14 0.98 -0.75 4.49 4.86 1y75A1 SER 73 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1y75A1 SER 73 HB3 -0.00 0.02 0.02 -0.04 3.93 3.92 1y75A1 GLY 74 H 0.02 0.19 0.04 -0.55 8.43 8.13 1y75A1 GLY 74 HA2 0.02 0.11 0.37 -0.51 4.01 4.00 1y75A1 GLY 74 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 1y75A1 GLY 75 H 0.03 0.23 -0.14 -0.55 8.43 8.00 1y75A1 GLY 75 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 1y75A1 GLY 75 HA3 0.02 0.10 0.46 -0.51 4.01 4.07 1y75A1 THR 76 H 0.02 0.21 -1.28 -0.55 8.28 6.68 1y75A1 THR 76 HA 0.01 0.12 0.69 -0.75 4.39 4.46 1y75A1 THR 76 HB 0.01 -0.09 0.11 -0.04 4.32 4.31 1y75A1 THR 76 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1y75A1 LEU 77 H 0.02 0.27 0.15 -0.55 8.37 8.26 1y75A1 LEU 77 HA 0.07 0.24 1.08 -0.75 4.35 4.98 1y75A1 LEU 77 HB2 0.02 0.04 0.05 -0.04 1.64 1.70 1y75A1 LEU 77 HB3 0.04 -0.05 -0.09 -0.04 1.64 1.50 1y75A1 LEU 77 HG 0.05 0.00 -0.36 -0.04 1.64 1.30 1y75A1 LEU 77 HD13 0.00 0.00 -0.08 -0.04 0.93 0.82 1y75A1 LEU 77 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.94 1y75A1 THR 78 H 0.07 0.77 0.32 -0.55 8.28 8.89 1y75A1 THR 78 HA 0.02 0.17 0.91 -0.75 4.39 4.73 1y75A1 THR 78 HB 0.01 -0.05 0.05 -0.04 4.32 4.29 1y75A1 THR 78 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 1y75A1 CYS 79 H 0.00 0.21 0.11 -0.55 8.50 8.28 1y75A1 CYS 79 HA 0.07 0.13 0.86 -0.75 4.58 4.89 1y75A1 CYS 79 HB2 -0.04 -0.01 0.08 -0.04 2.97 2.96 1y75A1 CYS 79 HB3 -0.06 0.09 -0.00 -0.04 2.97 2.96 1y75A1 LYS 80 H 0.07 0.55 0.16 -0.55 8.42 8.64 1y75A1 LYS 80 HA 0.01 0.10 0.58 -0.75 4.32 4.26 1y75A1 LYS 80 HB2 0.05 -0.00 -0.02 -0.04 1.87 1.85 1y75A1 LYS 80 HB3 0.02 -0.08 0.01 -0.04 1.79 1.70 1y75A1 LYS 80 HG2 0.01 0.03 -0.18 -0.04 1.46 1.28 1y75A1 LYS 80 HG3 0.04 0.03 -0.29 -0.04 1.46 1.21 1y75A1 LYS 80 HD2 0.03 -0.05 -0.16 -0.04 1.69 1.47 1y75A1 LYS 80 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 1y75A1 LYS 80 HE2 -0.02 -0.00 -0.15 -0.04 2.99 2.78 1y75A1 LYS 80 HE3 -0.04 0.07 -0.38 -0.04 2.99 2.61 1y75A1 GLY 81 H 0.01 0.15 0.15 -0.55 8.43 8.19 1y75A1 GLY 81 HA2 -0.00 0.14 0.43 -0.51 4.01 4.06 1y75A1 GLY 81 HA3 0.00 0.05 0.35 -0.51 4.01 3.89 1y75A1 ASP 82 H 0.01 0.03 -0.25 -0.55 8.40 7.64 1y75A1 ASP 82 HA 0.01 0.08 0.24 -0.75 4.63 4.20 1y75A1 ASP 82 HB2 0.02 0.02 0.13 -0.04 2.71 2.83 1y75A1 ASP 82 HB3 0.01 -0.00 0.07 -0.04 2.70 2.74 1y75A1 ASN 83 H 0.01 0.28 -1.19 -0.55 8.53 7.09 1y75A1 ASN 83 HA 0.03 0.03 0.75 -0.75 4.76 4.82 1y75A1 ASN 83 HB2 0.01 0.15 0.04 -0.04 2.88 3.04 1y75A1 ASN 83 HB3 0.01 -0.10 -0.18 -0.04 2.79 2.49 1y75A1 ASN 83 HD21 0.09 0.25 0.22 -0.04 7.03 7.55 1y75A1 ASN 83 HD22 0.01 0.08 0.01 -0.04 7.74 7.80 1y75A1 ASN 84 H 0.02 0.06 0.18 -0.55 8.53 8.24 1y75A1 ASN 84 HA -0.00 0.22 0.56 -0.75 4.76 4.79 1y75A1 ASN 84 HB2 -0.00 -0.04 0.20 -0.04 2.88 3.00 1y75A1 ASN 84 HB3 0.00 0.13 0.14 -0.04 2.79 3.02 1y75A1 ASN 84 HD21 0.01 0.06 0.07 -0.04 7.03 7.13 1y75A1 ASN 84 HD22 0.01 0.12 0.10 -0.04 7.74 7.93 1y75A1 ALA 85 H -0.01 0.19 0.16 -0.55 8.40 8.20 1y75A1 ALA 85 HA -0.02 0.13 0.36 -0.75 4.34 4.06 1y75A1 ALA 85 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1y75A1 CYS 86 H -0.01 0.09 -0.12 -0.55 8.50 7.91 1y75A1 CYS 86 HA -0.04 0.17 0.45 -0.75 4.58 4.41 1y75A1 CYS 86 HB2 -0.02 0.11 0.02 -0.04 2.97 3.03 1y75A1 CYS 86 HB3 -0.01 -0.08 0.05 -0.04 2.97 2.90 1y75A1 ALA 87 H 0.00 0.03 -0.18 -0.55 8.40 7.71 1y75A1 ALA 87 HA 0.06 0.12 0.35 -0.75 4.34 4.12 1y75A1 ALA 87 HB3 0.07 -0.01 0.08 -0.04 1.41 1.50 1y75A1 ALA 88 H -0.02 0.74 -0.27 -0.55 8.40 8.31 1y75A1 ALA 88 HA -0.06 0.02 0.37 -0.75 4.34 3.91 1y75A1 ALA 88 HB3 -0.03 0.03 -0.08 -0.04 1.41 1.29 1y75A1 SER 89 H -0.05 0.49 -0.21 -0.55 8.46 8.14 1y75A1 SER 89 HA -0.08 0.03 0.43 -0.75 4.49 4.12 1y75A1 SER 89 HB2 -0.07 0.07 0.19 -0.04 3.95 4.10 1y75A1 SER 89 HB3 -0.07 -0.03 0.03 -0.04 3.93 3.82 1y75A1 SER 90 H -0.09 0.55 -0.12 -0.55 8.46 8.26 1y75A1 SER 90 HA -0.16 0.01 0.37 -0.75 4.49 3.96 1y75A1 SER 90 HB2 -0.11 -0.00 0.09 -0.04 3.95 3.89 1y75A1 SER 90 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 1y75A1 CYS 91 H -0.29 0.62 -0.19 -0.55 8.50 8.09 1y75A1 CYS 91 HA -1.20 -0.01 0.29 -0.75 4.58 2.90 1y75A1 CYS 91 HB2 -0.66 0.07 0.09 -0.04 2.97 2.43 1y75A1 CYS 91 HB3 -0.30 0.10 0.08 -0.04 2.97 2.81 1y75A1 ASP 92 H -0.19 0.50 -0.31 -0.55 8.40 7.86 1y75A1 ASP 92 HA -0.13 -0.03 0.42 -0.75 4.63 4.13 1y75A1 ASP 92 HB2 -0.10 0.15 0.13 -0.04 2.71 2.84 1y75A1 ASP 92 HB3 -0.08 -0.06 0.02 -0.04 2.70 2.54 1y75A1 CYS 93 H -0.16 0.48 -0.29 -0.55 8.50 7.98 1y75A1 CYS 93 HA -0.11 0.02 0.43 -0.75 4.58 4.17 1y75A1 CYS 93 HB2 -0.09 0.18 0.22 -0.04 2.97 3.25 1y75A1 CYS 93 HB3 -0.26 -0.05 -0.00 -0.04 2.97 2.62 1y75A1 ASP 94 H -0.19 0.54 0.00 -0.55 8.40 8.21 1y75A1 ASP 94 HA -0.60 0.00 0.34 -0.75 4.63 3.62 1y75A1 ASP 94 HB2 -0.24 0.07 0.06 -0.04 2.71 2.57 1y75A1 ASP 94 HB3 -0.07 -0.06 -0.03 -0.04 2.70 2.50 1y75A1 ARG 95 H -0.19 0.66 -0.16 -0.55 8.46 8.23 1y75A1 ARG 95 HA -0.05 -0.01 0.35 -0.75 4.34 3.87 1y75A1 ARG 95 HB2 -0.09 -0.04 -0.01 -0.04 1.90 1.72 1y75A1 ARG 95 HB3 -0.12 0.12 0.13 -0.04 1.80 1.90 1y75A1 ARG 95 HG2 -0.05 0.02 -0.41 -0.04 1.67 1.18 1y75A1 ARG 95 HG3 -0.02 -0.06 -0.14 -0.04 1.67 1.41 1y75A1 ARG 95 HD2 -0.04 -0.12 -0.13 -0.04 3.22 2.88 1y75A1 ARG 95 HD3 -0.07 0.03 -0.03 -0.04 3.22 3.10 1y75A1 LEU 96 H -0.10 0.58 -0.19 -0.55 8.37 8.11 1y75A1 LEU 96 HA -0.06 -0.00 0.41 -0.75 4.35 3.94 1y75A1 LEU 96 HB2 -0.07 0.16 0.19 -0.04 1.64 1.88 1y75A1 LEU 96 HB3 -0.05 -0.08 0.05 -0.04 1.64 1.51 1y75A1 LEU 96 HG -0.07 0.04 0.15 -0.04 1.64 1.72 1y75A1 LEU 96 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 1y75A1 LEU 96 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.79 1y75A1 ALA 97 H -0.12 0.62 -0.20 -0.55 8.40 8.16 1y75A1 ALA 97 HA -0.19 0.00 0.42 -0.75 4.34 3.81 1y75A1 ALA 97 HB3 -0.25 0.01 0.04 -0.04 1.41 1.16 1y75A1 ALA 98 H -0.17 0.71 -0.13 -0.55 8.40 8.26 1y75A1 ALA 98 HA -0.56 -0.02 0.32 -0.75 4.34 3.33 1y75A1 ALA 98 HB3 -0.06 0.03 -0.05 -0.04 1.41 1.29 1y75A1 ILE 99 H -0.11 0.57 -0.18 -0.55 8.25 7.97 1y75A1 ILE 99 HA -0.03 0.06 0.44 -0.75 4.18 3.90 1y75A1 ILE 99 HB -0.05 0.06 0.16 -0.04 1.89 2.03 1y75A1 ILE 99 HG12 -0.01 0.03 0.04 -0.04 1.49 1.51 1y75A1 ILE 99 HG13 -0.04 0.09 0.03 -0.04 1.21 1.26 1y75A1 ILE 99 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.75 1y75A1 ILE 99 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 1y75A1 CYS 100 H -0.10 0.59 -0.19 -0.55 8.50 8.25 1y75A1 CYS 100 HA 0.02 -0.03 0.34 -0.75 4.58 4.16 1y75A1 CYS 100 HB2 -0.03 0.20 0.18 -0.04 2.97 3.28 1y75A1 CYS 100 HB3 -0.02 0.10 0.19 -0.04 2.97 3.20 1y75A1 PHE 101 H -0.07 0.67 -0.13 -0.55 8.34 8.25 1y75A1 PHE 101 HA -0.06 -0.08 0.35 -0.75 4.62 4.06 1y75A1 PHE 101 HB2 -0.22 0.18 0.06 -0.04 3.15 3.13 1y75A1 PHE 101 HB3 -0.30 -0.05 -0.07 -0.04 3.06 2.60 1y75A1 PHE 101 HD2 -0.56 -0.06 -0.05 -0.04 7.28 6.57 1y75A1 PHE 101 HE2 -0.34 -0.07 -0.12 -0.04 7.38 6.80 1y75A1 PHE 101 HZ -0.11 -0.05 -0.08 -0.04 7.32 7.04 1y75A1 ALA 102 H 0.07 0.37 -0.43 -0.55 8.40 7.87 1y75A1 ALA 102 HA 0.10 0.01 0.32 -0.75 4.34 4.01 1y75A1 ALA 102 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1y75A1 GLY 103 H 0.07 0.42 -0.43 -0.55 8.43 7.94 1y75A1 GLY 103 HA2 0.05 0.12 0.80 -0.51 4.01 4.47 1y75A1 GLY 103 HA3 0.04 -0.06 0.30 -0.51 4.01 3.77 1y75A1 ALA 104 H 0.09 0.49 -0.15 -0.55 8.40 8.28 1y75A1 ALA 104 HA 0.05 0.13 0.93 -0.75 4.34 4.70 1y75A1 ALA 104 HB3 0.05 -0.06 -0.05 -0.04 1.41 1.32 1y75A1 PRO 105 HA 0.09 0.10 0.37 -0.51 4.44 4.49 1y75A1 PRO 105 HB2 0.07 -0.09 -0.04 -0.04 2.28 2.18 1y75A1 PRO 105 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 1y75A1 PRO 105 HG2 0.05 -0.01 0.10 -0.04 2.03 2.12 1y75A1 PRO 105 HG3 0.05 0.12 0.09 -0.04 2.03 2.24 1y75A1 PRO 105 HD2 0.05 -0.11 0.21 -0.04 3.68 3.80 1y75A1 PRO 105 HD3 0.05 0.28 0.31 -0.04 3.65 4.24 1y75A1 TYR 106 H 0.18 0.20 0.13 -0.55 8.29 8.25 1y75A1 TYR 106 HA -0.01 0.11 0.84 -0.75 4.56 4.75 1y75A1 TYR 106 HB2 -0.03 0.15 -0.01 -0.04 3.06 3.13 1y75A1 TYR 106 HB3 -0.01 -0.02 0.16 -0.04 2.98 3.07 1y75A1 TYR 106 HD2 -0.15 -0.04 -0.36 -0.04 7.15 6.56 1y75A1 TYR 106 HE2 -0.48 0.04 -0.20 -0.04 6.85 6.18 1y75A1 ASN 107 H 0.17 0.18 0.02 -0.55 8.53 8.36 1y75A1 ASN 107 HA 0.14 0.17 0.77 -0.75 4.76 5.09 1y75A1 ASN 107 HB2 0.08 0.08 0.01 -0.04 2.88 3.01 1y75A1 ASN 107 HB3 0.03 -0.05 0.18 -0.04 2.79 2.91 1y75A1 ASN 107 HD21 0.01 0.05 0.01 -0.04 7.03 7.07 1y75A1 ASN 107 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1y75A1 ASP 108 H 0.18 0.28 0.16 -0.55 8.40 8.47 1y75A1 ASP 108 HA 0.28 0.09 0.28 -0.75 4.63 4.53 1y75A1 ASP 108 HB2 0.06 -0.02 0.06 -0.04 2.71 2.77 1y75A1 ASP 108 HB3 0.07 0.05 0.05 -0.04 2.70 2.83 1y75A1 ASN 109 H 0.02 -0.01 -0.44 -0.55 8.53 7.56 1y75A1 ASN 109 HA -0.01 0.12 0.45 -0.75 4.76 4.56 1y75A1 ASN 109 HB2 -0.02 -0.09 0.06 -0.04 2.88 2.79 1y75A1 ASN 109 HB3 -0.05 0.04 -0.06 -0.04 2.79 2.68 1y75A1 ASN 109 HD21 -0.00 0.02 0.01 -0.04 7.03 7.01 1y75A1 ASN 109 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 1y75A1 ASN 110 H -0.18 0.31 -0.12 -0.55 8.53 8.00 1y75A1 ASN 110 HA -0.28 0.12 0.45 -0.75 4.76 4.30 1y75A1 ASN 110 HB2 -0.89 0.08 0.12 -0.04 2.88 2.15 1y75A1 ASN 110 HB3 -0.77 -0.17 0.19 -0.04 2.79 1.99 1y75A1 ASN 110 HD21 -0.02 0.11 -0.01 -0.04 7.03 7.07 1y75A1 ASN 110 HD22 0.01 -0.09 -0.00 -0.04 7.74 7.62 1y75A1 TYR 111 H -0.07 0.38 -0.66 -0.55 8.29 7.39 1y75A1 TYR 111 HA -0.22 0.03 0.86 -0.75 4.56 4.48 1y75A1 TYR 111 HB2 0.11 -0.07 0.01 -0.04 3.06 3.07 1y75A1 TYR 111 HB3 0.01 0.13 0.09 -0.04 2.98 3.16 1y75A1 TYR 111 HD2 0.09 0.03 -0.13 -0.04 7.15 7.10 1y75A1 TYR 111 HE2 0.03 -0.00 -0.07 -0.04 6.85 6.76 1y75A1 ASN 112 H -0.73 0.98 0.44 -0.55 8.53 8.67 1y75A1 ASN 112 HA -0.36 0.05 0.38 -0.75 4.76 4.07 1y75A1 ASN 112 HB2 -0.77 -0.03 0.02 -0.04 2.88 2.05 1y75A1 ASN 112 HB3 -0.20 0.08 -0.07 -0.04 2.79 2.56 1y75A1 ASN 112 HD21 -0.10 -0.07 -0.01 -0.04 7.03 6.82 1y75A1 ASN 112 HD22 -0.19 0.07 0.03 -0.04 7.74 7.61 1y75A1 ILE 113 H -0.20 0.06 -0.29 -0.55 8.25 7.27 1y75A1 ILE 113 HA -0.10 0.17 0.51 -0.75 4.18 4.01 1y75A1 ILE 113 HB -0.09 -0.06 -0.03 -0.04 1.89 1.67 1y75A1 ILE 113 HG12 -0.15 0.07 -0.18 -0.04 1.49 1.18 1y75A1 ILE 113 HG13 -0.10 -0.05 -0.70 -0.04 1.21 0.31 1y75A1 ILE 113 HG23 -0.17 0.04 -0.18 -0.04 0.93 0.58 1y75A1 ILE 113 HD13 -0.11 -0.02 -0.27 -0.04 0.88 0.44 1y75A1 ASP 114 H -0.06 0.16 0.07 -0.55 8.40 8.02 1y75A1 ASP 114 HA -0.05 0.09 0.48 -0.75 4.63 4.39 1y75A1 ASP 114 HB2 -0.04 0.11 0.13 -0.04 2.71 2.86 1y75A1 ASP 114 HB3 -0.04 0.00 0.18 -0.04 2.70 2.79 1y75A1 LEU 115 H -0.06 0.29 0.20 -0.55 8.37 8.25 1y75A1 LEU 115 HA -0.07 0.09 0.32 -0.75 4.35 3.94 1y75A1 LEU 115 HB2 -0.05 -0.04 0.06 -0.04 1.64 1.57 1y75A1 LEU 115 HB3 -0.06 0.04 -0.04 -0.04 1.64 1.54 1y75A1 LEU 115 HG -0.07 0.11 0.02 -0.04 1.64 1.66 1y75A1 LEU 115 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.77 1y75A1 LEU 115 HD23 -0.09 0.02 -0.16 -0.04 0.89 0.61 1y75A1 LYS 116 H -0.04 0.11 -0.06 -0.55 8.42 7.88 1y75A1 LYS 116 HA -0.03 0.13 0.35 -0.75 4.32 4.01 1y75A1 LYS 116 HB2 -0.02 0.04 0.08 -0.04 1.87 1.93 1y75A1 LYS 116 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.72 1y75A1 LYS 116 HG2 -0.02 0.02 -0.35 -0.04 1.46 1.08 1y75A1 LYS 116 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 1y75A1 LYS 116 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1y75A1 LYS 116 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.57 1y75A1 LYS 116 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.88 1y75A1 LYS 116 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1y75A1 ALA 117 H -0.03 0.04 -0.36 -0.55 8.40 7.50 1y75A1 ALA 117 HA -0.02 0.16 0.60 -0.75 4.34 4.33 1y75A1 ALA 117 HB3 -0.02 0.01 0.03 -0.04 1.41 1.38 1y75A1 ARG 118 H -0.04 0.31 -0.18 -0.55 8.46 8.00 1y75A1 ARG 118 HA -0.03 0.24 1.02 -0.75 4.34 4.82 1y75A1 ARG 118 HB2 -0.05 0.22 0.00 -0.04 1.90 2.03 1y75A1 ARG 118 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.70 1y75A1 ARG 118 HG2 -0.03 0.02 -0.26 -0.04 1.67 1.36 1y75A1 ARG 118 HG3 -0.04 -0.06 -0.03 -0.04 1.67 1.50 1y75A1 ARG 118 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 1y75A1 ARG 118 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 1y75A1 CYS 119 H -0.04 0.42 -0.05 -0.55 8.50 8.28 1y75A1 CYS 119 HA -0.05 0.09 0.97 -0.75 4.58 4.84 1y75A1 CYS 119 HB2 -0.08 0.05 0.07 -0.04 2.97 2.97 1y75A1 CYS 119 HB3 -0.14 0.51 0.36 -0.04 2.97 3.67 1y75A1 ASN 120 H -0.03 0.06 -0.29 -0.55 8.53 7.73 1y75A1 ASN 120 HA -0.02 0.18 0.60 -0.75 4.76 4.77 1y75A1 ASN 120 HB2 -0.02 -0.04 -0.06 -0.04 2.88 2.72 1y75A1 ASN 120 HB3 -0.02 0.49 0.15 -0.04 2.79 3.36 1y75A1 ASN 120 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.92 1y75A1 ASN 120 HD22 -0.01 0.23 0.09 -0.04 7.74 8.00