============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 7.391 20.105 15.152 -99.200 -91.000 TYR 20 0.840 23.680 12.240 11.377 -99.200 -91.000 TRP 28 1.040 18.533 16.624 7.892 -99.200 -91.000 TRP6 28 1.020 18.101 14.290 7.698 -99.200 -91.000 TRP 34 1.040 8.428 18.886 -1.318 -99.200 -91.000 TRP6 34 1.020 6.501 19.375 -2.617 -99.200 -91.000 TYR 38 0.840 7.255 21.831 7.280 -99.200 -91.000 TYR 45 0.840 -2.612 2.963 7.056 -99.200 -91.000 TYR 52 0.840 3.910 3.514 11.195 -99.200 -91.000 PHE 55 1.000 12.599 13.814 9.689 -99.200 -91.000 TYR 61 0.840 13.056 -1.368 4.160 -99.200 -91.000 TRP 62 1.040 14.498 2.308 7.591 -99.200 -91.000 TRP6 62 1.020 16.828 2.126 7.985 -99.200 -91.000 HIS 76 0.900 17.730 -2.385 17.704 -99.200 -91.000 TRP 107 1.040 12.561 9.139 3.330 -99.200 -91.000 TRP6 107 1.020 14.453 9.475 4.712 -99.200 -91.000 TRP 110 1.040 16.498 15.533 -0.704 -99.200 -91.000 TRP6 110 1.020 18.408 15.058 -2.042 -99.200 -91.000 TYR 122 0.840 11.593 23.746 1.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1di4A1 LYS 1 HA -0.06 -0.04 0.19 -0.75 4.32 3.66 1di4A1 LYS 1 HB2 -0.11 -0.03 0.06 -0.04 1.87 1.74 1di4A1 LYS 1 HB3 -0.10 -0.02 0.05 -0.04 1.79 1.68 1di4A1 LYS 1 HG2 -0.34 0.04 -0.36 -0.04 1.46 0.75 1di4A1 LYS 1 HG3 -0.23 -0.00 -0.03 -0.04 1.46 1.16 1di4A1 LYS 1 HD2 -0.35 -0.00 0.01 -0.04 1.69 1.30 1di4A1 LYS 1 HD3 -0.90 0.03 -0.02 -0.04 1.68 0.74 1di4A1 LYS 1 HE2 -0.91 -0.01 -0.11 -0.04 2.99 1.91 1di4A1 LYS 1 HE3 -0.41 0.01 -0.03 -0.04 2.99 2.51 1di4A1 VAL 2 H -0.04 0.13 0.04 -0.55 8.24 7.82 1di4A1 VAL 2 HA 0.10 0.22 0.77 -0.75 4.13 4.47 1di4A1 VAL 2 HB 0.01 -0.07 0.18 -0.04 2.12 2.19 1di4A1 VAL 2 HG13 0.07 0.05 -0.05 -0.04 0.97 1.00 1di4A1 VAL 2 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.86 1di4A1 PHE 3 H 0.40 0.58 0.17 -0.55 8.34 8.93 1di4A1 PHE 3 HA -0.04 -0.01 0.53 -0.75 4.62 4.34 1di4A1 PHE 3 HB2 -0.10 0.06 0.17 -0.04 3.15 3.24 1di4A1 PHE 3 HB3 -0.17 0.05 0.13 -0.04 3.06 3.03 1di4A1 PHE 3 HD2 -0.08 0.06 0.00 -0.04 7.28 7.23 1di4A1 PHE 3 HE2 -0.07 0.02 -0.03 -0.04 7.38 7.25 1di4A1 PHE 3 HZ -0.07 -0.05 0.05 -0.04 7.32 7.21 1di4A1 GLU 4 H 0.06 0.01 0.21 -0.55 8.60 8.34 1di4A1 GLU 4 HA 0.06 0.25 0.77 -0.75 4.29 4.61 1di4A1 GLU 4 HB2 0.01 -0.11 0.11 -0.04 2.09 2.06 1di4A1 GLU 4 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 1di4A1 GLU 4 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 1di4A1 GLU 4 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 1di4A1 ARG 5 H 0.01 0.19 0.10 -0.55 8.46 8.20 1di4A1 ARG 5 HA -0.45 0.12 0.34 -0.75 4.34 3.59 1di4A1 ARG 5 HB2 0.11 0.06 0.11 -0.04 1.90 2.14 1di4A1 ARG 5 HB3 0.02 -0.06 0.18 -0.04 1.80 1.89 1di4A1 ARG 5 HG2 0.02 0.03 -0.14 -0.04 1.67 1.53 1di4A1 ARG 5 HG3 0.08 -0.02 0.04 -0.04 1.67 1.73 1di4A1 ARG 5 HD2 0.07 0.10 0.04 -0.04 3.22 3.39 1di4A1 ARG 5 HD3 0.11 -0.04 0.01 -0.04 3.22 3.26 1di4A1 CYS 6 H -0.02 0.15 0.00 -0.55 8.50 8.09 1di4A1 CYS 6 HA -0.02 0.09 0.36 -0.75 4.58 4.26 1di4A1 CYS 6 HB2 -0.00 -0.03 0.05 -0.04 2.97 2.95 1di4A1 CYS 6 HB3 0.00 0.09 0.02 -0.04 2.97 3.04 1di4A1 GLU 7 H -0.00 0.04 -0.39 -0.55 8.60 7.70 1di4A1 GLU 7 HA 0.03 0.10 0.42 -0.75 4.29 4.09 1di4A1 GLU 7 HB2 0.02 0.00 0.09 -0.04 2.09 2.17 1di4A1 GLU 7 HB3 0.11 -0.00 0.16 -0.04 1.99 2.21 1di4A1 GLU 7 HG2 0.17 0.01 -0.08 -0.04 2.34 2.39 1di4A1 GLU 7 HG3 0.03 0.03 0.05 -0.04 2.34 2.40 1di4A1 LEU 8 H -0.00 0.56 -0.04 -0.55 8.37 8.34 1di4A1 LEU 8 HA -0.32 -0.02 0.28 -0.75 4.35 3.53 1di4A1 LEU 8 HB2 -0.46 0.02 0.11 -0.04 1.64 1.27 1di4A1 LEU 8 HB3 -0.43 0.15 0.12 -0.04 1.64 1.45 1di4A1 LEU 8 HG -0.32 -0.04 -0.26 -0.04 1.64 0.99 1di4A1 LEU 8 HD13 -0.99 -0.02 0.02 -0.04 0.93 -0.09 1di4A1 LEU 8 HD23 -0.39 0.01 -0.05 -0.04 0.89 0.42 1di4A1 ALA 9 H -0.11 0.58 -0.23 -0.55 8.40 8.09 1di4A1 ALA 9 HA -0.05 -0.04 0.34 -0.75 4.34 3.84 1di4A1 ALA 9 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1di4A1 ARG 10 H -0.02 0.70 -0.11 -0.55 8.46 8.48 1di4A1 ARG 10 HA -0.00 -0.02 0.53 -0.75 4.34 4.10 1di4A1 ARG 10 HB2 0.01 0.13 0.23 -0.04 1.90 2.24 1di4A1 ARG 10 HB3 0.00 -0.06 0.05 -0.04 1.80 1.75 1di4A1 ARG 10 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1di4A1 ARG 10 HG3 0.00 0.08 0.05 -0.04 1.67 1.76 1di4A1 ARG 10 HD2 0.00 -0.05 0.01 -0.04 3.22 3.15 1di4A1 ARG 10 HD3 0.00 0.07 0.00 -0.04 3.22 3.26 1di4A1 THR 11 H -0.02 0.50 -0.08 -0.55 8.28 8.13 1di4A1 THR 11 HA -0.01 0.05 0.40 -0.75 4.39 4.07 1di4A1 THR 11 HB -0.11 0.11 0.12 -0.04 4.32 4.41 1di4A1 THR 11 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 1di4A1 LEU 12 H -0.10 0.55 -0.10 -0.55 8.37 8.17 1di4A1 LEU 12 HA -0.14 0.05 0.37 -0.75 4.35 3.88 1di4A1 LEU 12 HB2 -0.06 0.07 -0.01 -0.04 1.64 1.60 1di4A1 LEU 12 HB3 -0.16 -0.07 -0.08 -0.04 1.64 1.29 1di4A1 LEU 12 HG -0.16 0.27 -0.01 -0.04 1.64 1.69 1di4A1 LEU 12 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 1di4A1 LEU 12 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 1di4A1 LYS 13 H -0.03 0.51 -0.18 -0.55 8.42 8.17 1di4A1 LYS 13 HA -0.00 -0.11 0.56 -0.75 4.32 4.01 1di4A1 LYS 13 HB2 0.00 0.20 0.22 -0.04 1.87 2.25 1di4A1 LYS 13 HB3 -0.00 0.14 0.16 -0.04 1.79 2.04 1di4A1 LYS 13 HG2 0.02 -0.09 0.10 -0.04 1.46 1.45 1di4A1 LYS 13 HG3 0.02 -0.10 0.06 -0.04 1.46 1.40 1di4A1 LYS 13 HD2 0.00 0.08 -0.07 -0.04 1.69 1.66 1di4A1 LYS 13 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 1di4A1 LYS 13 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1di4A1 LYS 13 HE3 0.01 0.05 -0.00 -0.04 2.99 3.00 1di4A1 ARG 14 H -0.03 0.46 -0.18 -0.55 8.46 8.15 1di4A1 ARG 14 HA -0.02 0.02 0.34 -0.75 4.34 3.93 1di4A1 ARG 14 HB2 -0.01 0.07 0.17 -0.04 1.90 2.08 1di4A1 ARG 14 HB3 -0.03 0.12 0.17 -0.04 1.80 2.03 1di4A1 ARG 14 HG2 -0.02 -0.01 -0.06 -0.04 1.67 1.54 1di4A1 ARG 14 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 1di4A1 ARG 14 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 1di4A1 ARG 14 HD3 -0.01 0.00 0.01 -0.04 3.22 3.19 1di4A1 LEU 15 H -0.07 0.31 -0.29 -0.55 8.37 7.77 1di4A1 LEU 15 HA -0.07 0.15 0.72 -0.75 4.35 4.40 1di4A1 LEU 15 HB2 -0.13 -0.02 0.11 -0.04 1.64 1.56 1di4A1 LEU 15 HB3 -0.12 -0.04 0.16 -0.04 1.64 1.59 1di4A1 LEU 15 HG -0.06 0.22 0.02 -0.04 1.64 1.78 1di4A1 LEU 15 HD13 -0.07 -0.05 -0.11 -0.04 0.93 0.65 1di4A1 LEU 15 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 1di4A1 GLY 16 H -0.05 0.44 -0.54 -0.55 8.43 7.73 1di4A1 GLY 16 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 1di4A1 GLY 16 HA3 -0.06 0.08 0.55 -0.51 4.01 4.07 1di4A1 MET 17 H -0.14 0.51 -0.06 -0.55 8.47 8.23 1di4A1 MET 17 HA -0.21 0.15 0.45 -0.75 4.52 4.15 1di4A1 MET 17 HB2 -0.27 0.06 -0.07 -0.04 2.15 1.84 1di4A1 MET 17 HB3 -0.84 -0.08 -0.09 -0.04 2.03 0.97 1di4A1 MET 17 HG2 -0.42 0.07 -0.11 -0.04 2.63 2.13 1di4A1 MET 17 HG3 -0.65 -0.08 -0.05 -0.04 2.56 1.74 1di4A1 MET 17 HE3 -2.04 -0.03 -0.07 -0.04 2.10 -0.08 1di4A1 ASP 18 H 0.04 0.15 -0.11 -0.55 8.40 7.93 1di4A1 ASP 18 HA 0.22 -0.10 0.49 -0.75 4.63 4.48 1di4A1 ASP 18 HB2 0.07 -0.02 0.13 -0.04 2.71 2.84 1di4A1 ASP 18 HB3 0.07 0.10 0.14 -0.04 2.70 2.97 1di4A1 GLY 19 H 0.20 0.34 0.35 -0.55 8.43 8.77 1di4A1 GLY 19 HA2 0.07 -0.09 -0.07 -0.51 4.01 3.41 1di4A1 GLY 19 HA3 0.08 0.08 0.48 -0.51 4.01 4.14 1di4A1 TYR 20 H 0.39 0.48 -0.35 -0.55 8.29 8.25 1di4A1 TYR 20 HA 0.08 0.04 0.37 -0.75 4.56 4.29 1di4A1 TYR 20 HB2 0.08 0.22 0.09 -0.04 3.06 3.41 1di4A1 TYR 20 HB3 0.36 -0.02 0.13 -0.04 2.98 3.41 1di4A1 TYR 20 HD2 0.16 -0.00 -0.06 -0.04 7.15 7.21 1di4A1 TYR 20 HE2 0.03 0.11 -0.02 -0.04 6.85 6.93 1di4A1 ARG 21 H -0.40 0.17 0.21 -0.55 8.46 7.89 1di4A1 ARG 21 HA -0.25 0.03 0.34 -0.75 4.34 3.70 1di4A1 ARG 21 HB2 -0.20 0.13 -0.05 -0.04 1.90 1.73 1di4A1 ARG 21 HB3 -0.18 0.04 0.24 -0.04 1.80 1.86 1di4A1 ARG 21 HG2 -1.14 -0.08 -0.08 -0.04 1.67 0.33 1di4A1 ARG 21 HG3 -0.26 0.10 -0.14 -0.04 1.67 1.34 1di4A1 ARG 21 HD2 -0.23 -0.05 0.09 -0.04 3.22 2.99 1di4A1 ARG 21 HD3 -0.23 -0.02 0.03 -0.04 3.22 2.96 1di4A1 GLY 22 H -0.07 0.41 -0.38 -0.55 8.43 7.85 1di4A1 GLY 22 HA2 -0.04 0.00 0.18 -0.51 4.01 3.64 1di4A1 GLY 22 HA3 -0.08 0.09 0.38 -0.51 4.01 3.89 1di4A1 ILE 23 H -0.03 0.51 -0.66 -0.55 8.25 7.53 1di4A1 ILE 23 HA -0.28 0.05 0.76 -0.75 4.18 3.96 1di4A1 ILE 23 HB -0.35 0.13 0.12 -0.04 1.89 1.75 1di4A1 ILE 23 HG12 -0.56 -0.09 -0.05 -0.04 1.49 0.74 1di4A1 ILE 23 HG13 -0.27 0.14 -0.28 -0.04 1.21 0.76 1di4A1 ILE 23 HG23 -1.33 -0.01 -0.06 -0.04 0.93 -0.50 1di4A1 ILE 23 HD13 -0.44 -0.00 0.01 -0.04 0.88 0.41 1di4A1 SER 24 H -0.10 0.19 0.16 -0.55 8.46 8.16 1di4A1 SER 24 HA 0.08 0.05 0.55 -0.75 4.49 4.41 1di4A1 SER 24 HB2 0.06 -0.04 0.11 -0.04 3.95 4.05 1di4A1 SER 24 HB3 0.03 0.18 0.12 -0.04 3.93 4.21 1di4A1 LEU 25 H 0.14 0.18 0.17 -0.55 8.37 8.31 1di4A1 LEU 25 HA 0.37 0.17 0.27 -0.75 4.35 4.40 1di4A1 LEU 25 HB2 0.13 0.01 0.12 -0.04 1.64 1.86 1di4A1 LEU 25 HB3 0.12 -0.01 0.03 -0.04 1.64 1.74 1di4A1 LEU 25 HG 0.10 0.00 -0.13 -0.04 1.64 1.57 1di4A1 LEU 25 HD13 0.08 -0.00 -0.15 -0.04 0.93 0.82 1di4A1 LEU 25 HD23 0.05 0.07 0.01 -0.04 0.89 0.98 1di4A1 ALA 26 H 0.12 0.09 -0.12 -0.55 8.40 7.94 1di4A1 ALA 26 HA 0.19 0.09 0.39 -0.75 4.34 4.25 1di4A1 ALA 26 HB3 0.16 0.06 -0.05 -0.04 1.41 1.54 1di4A1 ASN 27 H 0.06 0.09 -0.37 -0.55 8.53 7.76 1di4A1 ASN 27 HA 0.17 0.10 0.53 -0.75 4.76 4.80 1di4A1 ASN 27 HB2 -0.16 0.03 0.09 -0.04 2.88 2.80 1di4A1 ASN 27 HB3 -0.16 0.06 -0.06 -0.04 2.79 2.59 1di4A1 ASN 27 HD21 0.19 0.05 0.01 -0.04 7.03 7.24 1di4A1 ASN 27 HD22 0.04 -0.10 0.08 -0.04 7.74 7.71 1di4A1 TRP 28 H 0.00 0.41 -0.14 -0.55 7.97 7.70 1di4A1 TRP 28 HA -0.16 0.06 0.41 -0.75 4.62 4.18 1di4A1 TRP 28 HB2 -0.03 0.06 0.05 -0.04 3.23 3.27 1di4A1 TRP 28 HB3 -0.04 -0.03 -0.14 -0.04 3.23 2.97 1di4A1 TRP 28 HD1 -0.03 -0.16 -0.38 -0.04 7.22 6.61 1di4A1 TRP 28 HE1 0.01 0.25 0.13 -0.04 10.20 10.55 1di4A1 TRP 28 HE3 -0.64 -0.05 -0.01 -0.04 7.59 6.85 1di4A1 TRP 28 HZ2 0.09 0.10 -0.04 -0.04 7.44 7.56 1di4A1 TRP 28 HZ3 -0.61 -0.00 -0.06 -0.04 7.13 6.42 1di4A1 TRP 28 HH2 -0.09 0.09 -0.14 -0.04 7.19 7.02 1di4A1 MET 29 H 0.21 0.68 -0.15 -0.55 8.47 8.66 1di4A1 MET 29 HA 0.17 0.02 0.46 -0.75 4.52 4.41 1di4A1 MET 29 HB2 0.12 0.06 0.15 -0.04 2.15 2.45 1di4A1 MET 29 HB3 0.18 -0.02 -0.06 -0.04 2.03 2.09 1di4A1 MET 29 HG2 0.13 0.10 -0.08 -0.04 2.63 2.74 1di4A1 MET 29 HG3 0.14 -0.01 -0.18 -0.04 2.56 2.46 1di4A1 MET 29 HE3 -0.08 0.04 0.01 -0.04 2.10 2.03 1di4A1 CYS 30 H -0.15 0.61 -0.09 -0.55 8.50 8.32 1di4A1 CYS 30 HA -0.93 -0.01 0.42 -0.75 4.58 3.31 1di4A1 CYS 30 HB2 -0.42 0.02 0.14 -0.04 2.97 2.66 1di4A1 CYS 30 HB3 0.04 0.05 0.14 -0.04 2.97 3.16 1di4A1 LEU 31 H 0.10 0.61 -0.24 -0.55 8.37 8.30 1di4A1 LEU 31 HA 0.19 -0.02 0.33 -0.75 4.35 4.09 1di4A1 LEU 31 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 1di4A1 LEU 31 HB3 0.03 0.15 0.17 -0.04 1.64 1.95 1di4A1 LEU 31 HG -0.31 0.03 -0.22 -0.04 1.64 1.10 1di4A1 LEU 31 HD13 -0.30 -0.01 0.00 -0.04 0.93 0.58 1di4A1 LEU 31 HD23 -1.07 0.00 -0.01 -0.04 0.89 -0.23 1di4A1 ALA 32 H 0.16 0.46 -0.19 -0.55 8.40 8.28 1di4A1 ALA 32 HA 0.07 0.21 0.42 -0.75 4.34 4.28 1di4A1 ALA 32 HB3 0.20 -0.01 0.09 -0.04 1.41 1.65 1di4A1 LYS 33 H -0.07 0.64 -0.15 -0.55 8.42 8.28 1di4A1 LYS 33 HA -0.86 -0.09 0.37 -0.75 4.32 2.98 1di4A1 LYS 33 HB2 -0.51 -0.06 0.05 -0.04 1.87 1.31 1di4A1 LYS 33 HB3 -0.34 0.14 0.17 -0.04 1.79 1.72 1di4A1 LYS 33 HG2 -0.41 -0.03 -0.03 -0.04 1.46 0.95 1di4A1 LYS 33 HG3 -1.49 0.09 -0.29 -0.04 1.46 -0.28 1di4A1 LYS 33 HD2 -0.73 -0.03 -0.08 -0.04 1.69 0.81 1di4A1 LYS 33 HD3 -0.48 -0.03 -0.03 -0.04 1.68 1.09 1di4A1 LYS 33 HE2 -0.38 -0.03 -0.05 -0.04 2.99 2.50 1di4A1 LYS 33 HE3 -1.47 0.03 -0.09 -0.04 2.99 1.42 1di4A1 TRP 34 H -0.11 0.52 -0.10 -0.55 7.97 7.74 1di4A1 TRP 34 HA -0.05 0.04 0.39 -0.75 4.62 4.25 1di4A1 TRP 34 HB2 -0.03 0.08 0.04 -0.04 3.23 3.28 1di4A1 TRP 34 HB3 -0.01 -0.06 -0.03 -0.04 3.23 3.09 1di4A1 TRP 34 HD1 -0.08 0.18 -0.02 -0.04 7.22 7.25 1di4A1 TRP 34 HE1 0.12 -0.01 -0.02 -0.04 10.20 10.25 1di4A1 TRP 34 HE3 -0.01 0.01 0.02 -0.04 7.59 7.57 1di4A1 TRP 34 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.43 1di4A1 TRP 34 HZ3 -0.00 -0.02 -0.02 -0.04 7.13 7.05 1di4A1 TRP 34 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.12 1di4A1 GLU 35 H 0.06 0.57 -0.19 -0.55 8.60 8.50 1di4A1 GLU 35 HA 0.11 0.01 0.47 -0.75 4.29 4.13 1di4A1 GLU 35 HB2 -0.01 0.12 0.06 -0.04 2.09 2.22 1di4A1 GLU 35 HB3 0.03 -0.06 -0.23 -0.04 1.99 1.69 1di4A1 GLU 35 HG2 0.04 0.03 0.01 -0.04 2.34 2.38 1di4A1 GLU 35 HG3 -0.27 -0.02 -0.10 -0.04 2.34 1.90 1di4A1 SER 36 H -0.08 0.46 0.00 -0.55 8.46 8.30 1di4A1 SER 36 HA -0.02 0.21 0.94 -0.75 4.49 4.87 1di4A1 SER 36 HB2 -0.02 0.02 0.05 -0.04 3.95 3.95 1di4A1 SER 36 HB3 -0.03 0.12 -0.26 -0.04 3.93 3.72 1di4A1 GLY 37 H -0.24 0.51 0.20 -0.55 8.43 8.35 1di4A1 GLY 37 HA2 -0.45 0.05 0.41 -0.51 4.01 3.51 1di4A1 GLY 37 HA3 -0.18 0.05 0.47 -0.51 4.01 3.84 1di4A1 TYR 38 H -0.12 0.24 -0.28 -0.55 8.29 7.58 1di4A1 TYR 38 HA -0.10 -0.01 0.16 -0.75 4.56 3.86 1di4A1 TYR 38 HB2 0.02 0.32 0.14 -0.04 3.06 3.50 1di4A1 TYR 38 HB3 0.06 -0.16 0.13 -0.04 2.98 2.97 1di4A1 TYR 38 HD2 -0.05 0.07 -0.17 -0.04 7.15 6.96 1di4A1 TYR 38 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.78 1di4A1 ASN 39 H 0.02 0.36 -0.49 -0.55 8.53 7.88 1di4A1 ASN 39 HA 0.09 0.30 0.88 -0.75 4.76 5.28 1di4A1 ASN 39 HB2 0.02 0.08 0.00 -0.04 2.88 2.95 1di4A1 ASN 39 HB3 0.01 0.08 0.13 -0.04 2.79 2.97 1di4A1 ASN 39 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.90 1di4A1 ASN 39 HD22 0.01 0.05 -0.04 -0.04 7.74 7.73 1di4A1 THR 40 H 0.10 0.82 0.28 -0.55 8.28 8.93 1di4A1 THR 40 HA 0.00 -0.12 0.41 -0.75 4.39 3.92 1di4A1 THR 40 HB 0.04 0.01 -0.21 -0.04 4.32 4.11 1di4A1 THR 40 HG23 0.19 0.00 -0.01 -0.04 1.22 1.35 1di4A1 ARG 41 H 0.03 0.12 -0.32 -0.55 8.46 7.74 1di4A1 ARG 41 HA 0.05 0.17 0.72 -0.75 4.34 4.52 1di4A1 ARG 41 HB2 0.03 -0.02 -0.02 -0.04 1.90 1.85 1di4A1 ARG 41 HB3 0.04 -0.04 0.10 -0.04 1.80 1.86 1di4A1 ARG 41 HG2 0.03 0.11 -0.01 -0.04 1.67 1.77 1di4A1 ARG 41 HG3 0.02 0.09 -0.06 -0.04 1.67 1.68 1di4A1 ARG 41 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1di4A1 ARG 41 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1di4A1 ALA 42 H 0.02 0.28 -0.47 -0.55 8.40 7.68 1di4A1 ALA 42 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 1di4A1 ALA 42 HB3 0.00 0.06 -0.00 -0.04 1.41 1.43 1di4A1 THR 43 H -0.01 0.19 0.23 -0.55 8.28 8.14 1di4A1 THR 43 HA -0.20 0.36 0.93 -0.75 4.39 4.73 1di4A1 THR 43 HB -0.50 -0.07 -0.07 -0.04 4.32 3.64 1di4A1 THR 43 HG23 -0.15 0.02 -0.10 -0.04 1.22 0.95 1di4A1 ASN 44 H -0.29 0.46 0.29 -0.55 8.53 8.45 1di4A1 ASN 44 HA -0.01 0.17 0.94 -0.75 4.76 5.10 1di4A1 ASN 44 HB2 -0.00 0.10 -0.07 -0.04 2.88 2.87 1di4A1 ASN 44 HB3 -0.04 -0.09 0.12 -0.04 2.79 2.74 1di4A1 ASN 44 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.02 1di4A1 ASN 44 HD22 0.06 0.04 0.08 -0.04 7.74 7.88 1di4A1 TYR 45 H 0.21 0.22 0.16 -0.55 8.29 8.33 1di4A1 TYR 45 HA -0.04 0.12 1.04 -0.75 4.56 4.92 1di4A1 TYR 45 HB2 -0.01 -0.02 0.16 -0.04 3.06 3.16 1di4A1 TYR 45 HB3 -0.01 0.11 -0.02 -0.04 2.98 3.02 1di4A1 TYR 45 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 1di4A1 TYR 45 HE2 0.00 0.02 -0.06 -0.04 6.85 6.78 1di4A1 ASN 46 H 0.04 0.57 0.36 -0.55 8.53 8.96 1di4A1 ASN 46 HA 0.06 0.17 0.76 -0.75 4.76 5.00 1di4A1 ASN 46 HB2 0.04 -0.10 0.04 -0.04 2.88 2.82 1di4A1 ASN 46 HB3 0.05 -0.05 0.13 -0.04 2.79 2.88 1di4A1 ASN 46 HD21 0.05 0.02 -0.23 -0.04 7.03 6.83 1di4A1 ASN 46 HD22 0.05 0.10 -0.27 -0.04 7.74 7.59 1di4A1 ASP 49 H 0.04 0.12 0.16 -0.55 8.40 8.17 1di4A1 ASP 49 HA 0.04 0.11 0.34 -0.75 4.63 4.37 1di4A1 ASP 49 HB2 0.03 -0.06 0.14 -0.04 2.71 2.78 1di4A1 ASP 49 HB3 0.02 0.05 0.02 -0.04 2.70 2.75 1di4A1 ARG 50 H 0.03 -0.02 -0.13 -0.55 8.46 7.78 1di4A1 ARG 50 HA 0.02 0.31 1.02 -0.75 4.34 4.93 1di4A1 ARG 50 HB2 0.00 -0.06 0.03 -0.04 1.90 1.84 1di4A1 ARG 50 HB3 -0.01 0.04 0.20 -0.04 1.80 1.98 1di4A1 ARG 50 HG2 0.00 0.07 0.03 -0.04 1.67 1.73 1di4A1 ARG 50 HG3 0.01 -0.05 -0.45 -0.04 1.67 1.15 1di4A1 ARG 50 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1di4A1 ARG 50 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 1di4A1 SER 51 H 0.03 0.29 -0.09 -0.55 8.46 8.14 1di4A1 SER 51 HA 0.01 0.11 0.42 -0.75 4.49 4.27 1di4A1 SER 51 HB2 -0.01 -0.19 0.14 -0.04 3.95 3.84 1di4A1 SER 51 HB3 -0.05 0.20 -0.18 -0.04 3.93 3.86 1di4A1 THR 52 H 0.03 0.10 0.24 -0.55 8.28 8.10 1di4A1 THR 52 HA -0.20 0.30 1.01 -0.75 4.39 4.75 1di4A1 THR 52 HB -0.16 -0.10 0.05 -0.04 4.32 4.07 1di4A1 THR 52 HG23 -0.97 0.04 -0.11 -0.04 1.22 0.13 1di4A1 ASP 53 H -0.27 0.67 0.35 -0.55 8.40 8.60 1di4A1 ASP 53 HA 0.07 0.21 0.76 -0.75 4.63 4.93 1di4A1 ASP 53 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.66 1di4A1 ASP 53 HB3 0.13 0.09 -0.25 -0.04 2.70 2.62 1di4A1 TYR 54 H 0.24 0.63 0.17 -0.55 8.29 8.79 1di4A1 TYR 54 HA 0.01 0.34 1.10 -0.75 4.56 5.25 1di4A1 TYR 54 HB2 0.07 -0.06 0.04 -0.04 3.06 3.08 1di4A1 TYR 54 HB3 0.03 0.10 -0.17 -0.04 2.98 2.90 1di4A1 TYR 54 HD2 0.03 0.12 -0.14 -0.04 7.15 7.11 1di4A1 TYR 54 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.68 1di4A1 GLY 55 H 0.11 0.53 0.21 -0.55 8.43 8.73 1di4A1 GLY 55 HA2 0.04 0.41 0.43 -0.51 4.01 4.39 1di4A1 GLY 55 HA3 0.05 0.04 0.58 -0.51 4.01 4.17 1di4A1 ILE 56 H -0.12 0.18 0.19 -0.55 8.25 7.95 1di4A1 ILE 56 HA -0.12 0.16 0.14 -0.75 4.18 3.60 1di4A1 ILE 56 HB -0.21 0.04 -0.06 -0.04 1.89 1.63 1di4A1 ILE 56 HG12 -0.35 -0.03 -0.05 -0.04 1.49 1.02 1di4A1 ILE 56 HG13 -0.11 -0.05 -0.27 -0.04 1.21 0.74 1di4A1 ILE 56 HG23 -1.01 -0.01 -0.12 -0.04 0.93 -0.25 1di4A1 ILE 56 HD13 -0.32 0.01 -0.10 -0.04 0.88 0.43 1di4A1 PHE 57 H -0.06 0.08 -0.23 -0.55 8.34 7.57 1di4A1 PHE 57 HA -0.22 0.23 0.87 -0.75 4.62 4.75 1di4A1 PHE 57 HB2 -0.03 -0.02 -0.15 -0.04 3.15 2.90 1di4A1 PHE 57 HB3 -0.38 0.02 -0.00 -0.04 3.06 2.65 1di4A1 PHE 57 HD2 -0.16 0.07 -0.14 -0.04 7.28 7.01 1di4A1 PHE 57 HE2 -0.17 0.01 -0.16 -0.04 7.38 7.02 1di4A1 PHE 57 HZ -0.33 -0.03 -0.11 -0.04 7.32 6.81 1di4A1 GLN 58 H 0.09 0.23 -0.52 -0.55 8.47 7.73 1di4A1 GLN 58 HA 0.16 0.06 -0.06 -0.75 4.36 3.76 1di4A1 GLN 58 HB2 0.17 0.05 -0.50 -0.04 2.15 1.82 1di4A1 GLN 58 HB3 0.21 -0.11 -0.05 -0.04 2.02 2.03 1di4A1 GLN 58 HG2 0.05 0.13 -0.38 -0.04 2.40 2.15 1di4A1 GLN 58 HG3 0.08 0.12 -0.19 -0.04 2.39 2.36 1di4A1 GLN 58 HE21 -0.02 0.04 -0.53 -0.04 6.97 6.42 1di4A1 GLN 58 HE22 0.04 0.49 -0.32 -0.04 7.69 7.86 1di4A1 ILE 59 H 0.28 0.53 0.12 -0.55 8.25 8.63 1di4A1 ILE 59 HA 0.40 0.11 0.48 -0.75 4.18 4.42 1di4A1 ILE 59 HB 0.27 -0.01 0.05 -0.04 1.89 2.15 1di4A1 ILE 59 HG12 0.30 -0.04 -0.14 -0.04 1.49 1.56 1di4A1 ILE 59 HG13 0.20 -0.02 -0.09 -0.04 1.21 1.26 1di4A1 ILE 59 HG23 0.22 0.01 -0.11 -0.04 0.93 1.01 1di4A1 ILE 59 HD13 0.32 0.03 -0.18 -0.04 0.88 1.01 1di4A1 ASN 60 H 0.47 0.15 0.23 -0.55 8.53 8.83 1di4A1 ASN 60 HA 0.25 0.30 0.75 -0.75 4.76 5.30 1di4A1 ASN 60 HB2 0.34 0.15 0.11 -0.04 2.88 3.44 1di4A1 ASN 60 HB3 0.62 -0.06 0.17 -0.04 2.79 3.48 1di4A1 ASN 60 HD21 0.08 -0.03 -0.09 -0.04 7.03 6.95 1di4A1 ASN 60 HD22 0.14 0.11 -0.15 -0.04 7.74 7.80 1di4A1 SER 61 H 0.16 0.42 0.35 -0.55 8.46 8.85 1di4A1 SER 61 HA 0.15 0.06 0.46 -0.75 4.49 4.41 1di4A1 SER 61 HB2 0.13 -0.08 0.13 -0.04 3.95 4.09 1di4A1 SER 61 HB3 0.38 0.12 0.17 -0.04 3.93 4.55 1di4A1 ARG 62 H -0.15 -0.02 -0.25 -0.55 8.46 7.49 1di4A1 ARG 62 HA -0.27 0.20 0.51 -0.75 4.34 4.03 1di4A1 ARG 62 HB2 -0.37 -0.01 0.07 -0.04 1.90 1.55 1di4A1 ARG 62 HB3 -1.38 -0.09 0.11 -0.04 1.80 0.39 1di4A1 ARG 62 HG2 -0.93 -0.01 -0.17 -0.04 1.67 0.53 1di4A1 ARG 62 HG3 -0.37 0.14 -0.03 -0.04 1.67 1.38 1di4A1 ARG 62 HD2 -0.33 -0.07 -0.02 -0.04 3.22 2.76 1di4A1 ARG 62 HD3 -0.18 0.02 -0.03 -0.04 3.22 2.99 1di4A1 TYR 63 H -0.53 -0.05 0.00 -0.55 8.29 7.16 1di4A1 TYR 63 HA -0.35 0.23 0.94 -0.75 4.56 4.63 1di4A1 TYR 63 HB2 -1.77 0.02 -0.01 -0.04 3.06 1.27 1di4A1 TYR 63 HB3 -0.66 0.05 0.07 -0.04 2.98 2.39 1di4A1 TYR 63 HD2 -0.28 0.03 0.03 -0.04 7.15 6.89 1di4A1 TYR 63 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 1di4A1 TRP 64 H 0.07 0.14 0.08 -0.55 7.97 7.71 1di4A1 TRP 64 HA 0.05 0.02 0.58 -0.75 4.62 4.53 1di4A1 TRP 64 HB2 0.14 0.13 0.11 -0.04 3.23 3.56 1di4A1 TRP 64 HB3 0.10 0.01 -0.06 -0.04 3.23 3.23 1di4A1 TRP 64 HD1 0.23 -0.10 0.16 -0.04 7.22 7.47 1di4A1 TRP 64 HE1 -0.25 0.04 0.03 -0.04 10.20 9.98 1di4A1 TRP 64 HE3 0.04 -0.07 -0.14 -0.04 7.59 7.38 1di4A1 TRP 64 HZ2 -0.23 0.02 0.03 -0.04 7.44 7.22 1di4A1 TRP 64 HZ3 0.01 0.06 -0.19 -0.04 7.13 6.97 1di4A1 TRP 64 HH2 -0.06 0.07 -0.02 -0.04 7.19 7.14 1di4A1 CYS 65 H 0.22 0.23 0.08 -0.55 8.50 8.48 1di4A1 CYS 65 HA 0.07 0.18 0.87 -0.75 4.58 4.95 1di4A1 CYS 65 HB2 -0.01 0.02 -0.35 -0.04 2.97 2.59 1di4A1 CYS 65 HB3 0.11 0.02 -0.24 -0.04 2.97 2.81 1di4A1 ASN 66 H -0.01 0.60 0.31 -0.55 8.53 8.88 1di4A1 ASN 66 HA -0.02 0.28 1.00 -0.75 4.76 5.28 1di4A1 ASN 66 HB2 -0.02 0.10 0.01 -0.04 2.88 2.93 1di4A1 ASN 66 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.87 1di4A1 ASN 66 HD21 -0.00 0.04 -0.02 -0.04 7.03 7.01 1di4A1 ASN 66 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.68 1di4A1 ASP 67 H -0.00 0.26 0.20 -0.55 8.40 8.31 1di4A1 ASP 67 HA -0.06 0.14 0.88 -0.75 4.63 4.84 1di4A1 ASP 67 HB2 0.04 0.07 0.16 -0.04 2.71 2.94 1di4A1 ASP 67 HB3 -0.09 -0.00 -0.01 -0.04 2.70 2.56 1di4A1 GLY 68 H -0.00 0.05 0.07 -0.55 8.43 8.01 1di4A1 GLY 68 HA2 0.00 0.07 0.34 -0.51 4.01 3.91 1di4A1 GLY 68 HA3 0.01 0.13 0.38 -0.51 4.01 4.02 1di4A1 LYS 69 H 0.03 -0.08 -0.62 -0.55 8.42 7.20 1di4A1 LYS 69 HA 0.02 0.24 0.81 -0.75 4.32 4.64 1di4A1 LYS 69 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 1di4A1 LYS 69 HB3 0.05 0.06 -0.10 -0.04 1.79 1.75 1di4A1 LYS 69 HG2 0.09 0.02 -0.10 -0.04 1.46 1.42 1di4A1 LYS 69 HG3 0.08 -0.01 -0.27 -0.04 1.46 1.21 1di4A1 LYS 69 HD2 0.10 0.03 -0.04 -0.04 1.69 1.74 1di4A1 LYS 69 HD3 0.12 0.01 -0.04 -0.04 1.68 1.73 1di4A1 LYS 69 HE2 0.15 -0.08 -0.11 -0.04 2.99 2.91 1di4A1 LYS 69 HE3 0.15 0.04 -0.11 -0.04 2.99 3.02 1di4A1 THR 70 H 0.01 -0.03 -0.04 -0.55 8.28 7.67 1di4A1 THR 70 HA 0.00 0.34 0.94 -0.75 4.39 4.92 1di4A1 THR 70 HB -0.02 0.00 0.10 -0.04 4.32 4.35 1di4A1 THR 70 HG23 -0.06 0.10 -0.12 -0.04 1.22 1.09 1di4A1 PRO 71 HA -0.02 -0.01 0.51 -0.51 4.44 4.41 1di4A1 PRO 71 HB2 -0.03 0.03 0.12 -0.04 2.28 2.36 1di4A1 PRO 71 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1di4A1 PRO 71 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 1di4A1 PRO 71 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1di4A1 PRO 71 HD2 -0.02 0.24 0.29 -0.04 3.68 4.14 1di4A1 PRO 71 HD3 0.00 0.27 0.29 -0.04 3.65 4.17 1di4A1 GLY 72 H -0.04 0.11 0.20 -0.55 8.43 8.15 1di4A1 GLY 72 HA2 -0.05 -0.01 0.32 -0.51 4.01 3.76 1di4A1 GLY 72 HA3 -0.07 0.05 0.39 -0.51 4.01 3.88 1di4A1 ALA 73 H -0.06 0.14 -0.19 -0.55 8.40 7.74 1di4A1 ALA 73 HA -0.15 0.37 0.50 -0.75 4.34 4.31 1di4A1 ALA 73 HB3 -0.06 -0.02 0.13 -0.04 1.41 1.42 1di4A1 VAL 74 H -0.17 0.57 0.49 -0.55 8.24 8.58 1di4A1 VAL 74 HA -0.10 0.05 0.62 -0.75 4.13 3.95 1di4A1 VAL 74 HB -0.21 0.02 0.25 -0.04 2.12 2.14 1di4A1 VAL 74 HG13 -0.14 -0.03 0.05 -0.04 0.97 0.80 1di4A1 VAL 74 HG23 -0.12 0.03 0.09 -0.04 0.95 0.91 1di4A1 ASN 75 H -0.15 0.18 -0.19 -0.55 8.53 7.83 1di4A1 ASN 75 HA -0.07 0.19 0.37 -0.75 4.76 4.49 1di4A1 ASN 75 HB2 -0.06 0.07 -0.34 -0.04 2.88 2.50 1di4A1 ASN 75 HB3 -0.11 0.01 -0.01 -0.04 2.79 2.64 1di4A1 ASN 75 HD21 0.03 -0.05 -0.08 -0.04 7.03 6.88 1di4A1 ASN 75 HD22 -0.02 0.07 -0.01 -0.04 7.74 7.74 1di4A1 ALA 76 H -0.11 0.69 0.06 -0.55 8.40 8.49 1di4A1 ALA 76 HA -0.15 0.06 0.55 -0.75 4.34 4.05 1di4A1 ALA 76 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.41 1di4A1 CYS 77 H 0.15 0.54 -0.03 -0.55 8.50 8.60 1di4A1 CYS 77 HA 0.18 0.15 0.64 -0.75 4.58 4.80 1di4A1 CYS 77 HB2 0.19 0.23 -0.00 -0.04 2.97 3.34 1di4A1 CYS 77 HB3 0.13 -0.05 -0.05 -0.04 2.97 2.95 1di4A1 HIS 78 H -0.15 0.21 -0.44 -0.55 8.41 7.49 1di4A1 HIS 78 HA 0.04 0.00 0.28 -0.75 4.63 4.20 1di4A1 HIS 78 HB2 0.04 0.16 -0.21 -0.04 3.26 3.22 1di4A1 HIS 78 HB3 0.03 -0.07 0.19 -0.04 3.20 3.30 1di4A1 HIS 78 HD2 0.02 -0.07 0.02 -0.04 6.97 6.89 1di4A1 HIS 78 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72 1di4A1 LEU 79 H 0.04 0.19 0.01 -0.55 8.37 8.07 1di4A1 LEU 79 HA 0.05 0.14 0.73 -0.75 4.35 4.52 1di4A1 LEU 79 HB2 0.07 -0.05 -0.35 -0.04 1.64 1.28 1di4A1 LEU 79 HB3 0.03 0.06 -0.23 -0.04 1.64 1.46 1di4A1 LEU 79 HG 0.06 0.20 -0.17 -0.04 1.64 1.69 1di4A1 LEU 79 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 1di4A1 LEU 79 HD23 0.02 -0.02 0.05 -0.04 0.89 0.91 1di4A1 SER 80 H 0.00 0.15 0.15 -0.55 8.46 8.21 1di4A1 SER 80 HA -0.03 0.26 0.81 -0.75 4.49 4.77 1di4A1 SER 80 HB2 -0.04 -0.03 0.14 -0.04 3.95 3.98 1di4A1 SER 80 HB3 -0.01 0.09 0.12 -0.04 3.93 4.08 1di4A1 CYS 81 H -0.15 0.69 0.22 -0.55 8.50 8.71 1di4A1 CYS 81 HA -0.21 0.09 0.37 -0.75 4.58 4.09 1di4A1 CYS 81 HB2 -0.61 0.02 0.04 -0.04 2.97 2.37 1di4A1 CYS 81 HB3 -1.75 0.06 -0.08 -0.04 2.97 1.16 1di4A1 SER 82 H -0.14 0.11 -0.26 -0.55 8.46 7.62 1di4A1 SER 82 HA -0.07 0.14 0.32 -0.75 4.49 4.12 1di4A1 SER 82 HB2 -0.02 0.06 -0.00 -0.04 3.95 3.95 1di4A1 SER 82 HB3 -0.04 0.05 0.05 -0.04 3.93 3.95 1di4A1 ALA 83 H -0.05 0.31 -0.47 -0.55 8.40 7.64 1di4A1 ALA 83 HA -0.01 0.08 0.50 -0.75 4.34 4.16 1di4A1 ALA 83 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1di4A1 LEU 84 H -0.04 0.51 -0.52 -0.55 8.37 7.77 1di4A1 LEU 84 HA 0.02 0.05 0.69 -0.75 4.35 4.36 1di4A1 LEU 84 HB2 0.04 0.17 -0.03 -0.04 1.64 1.79 1di4A1 LEU 84 HB3 0.09 -0.05 0.03 -0.04 1.64 1.67 1di4A1 LEU 84 HG 0.01 -0.00 -0.14 -0.04 1.64 1.47 1di4A1 LEU 84 HD13 0.11 -0.01 -0.10 -0.04 0.93 0.89 1di4A1 LEU 84 HD23 0.06 -0.01 -0.21 -0.04 0.89 0.69 1di4A1 LEU 85 H 0.01 0.30 -0.44 -0.55 8.37 7.69 1di4A1 LEU 85 HA 0.05 0.49 0.86 -0.75 4.35 4.99 1di4A1 LEU 85 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 1di4A1 LEU 85 HB3 0.06 -0.01 0.16 -0.04 1.64 1.81 1di4A1 LEU 85 HG 0.09 -0.06 -0.18 -0.04 1.64 1.45 1di4A1 LEU 85 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.01 1di4A1 LEU 85 HD23 0.20 0.07 -0.13 -0.04 0.89 0.99 1di4A1 GLN 86 H 0.02 0.13 -0.31 -0.55 8.47 7.75 1di4A1 GLN 86 HA 0.01 0.09 0.48 -0.75 4.36 4.19 1di4A1 GLN 86 HB2 0.01 0.24 0.07 -0.04 2.15 2.42 1di4A1 GLN 86 HB3 0.01 -0.21 0.03 -0.04 2.02 1.81 1di4A1 GLN 86 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 1di4A1 GLN 86 HG3 0.00 0.06 0.11 -0.04 2.39 2.52 1di4A1 GLN 86 HE21 0.00 -0.11 0.09 -0.04 6.97 6.91 1di4A1 GLN 86 HE22 0.00 0.51 0.26 -0.04 7.69 8.41 1di4A1 ASP 87 H -0.00 0.13 0.15 -0.55 8.40 8.14 1di4A1 ASP 87 HA 0.00 0.14 0.23 -0.75 4.63 4.25 1di4A1 ASP 87 HB2 -0.03 -0.06 0.10 -0.04 2.71 2.69 1di4A1 ASP 87 HB3 -0.07 -0.02 0.02 -0.04 2.70 2.58 1di4A1 ASN 88 H 0.01 0.01 -0.36 -0.55 8.53 7.65 1di4A1 ASN 88 HA 0.04 0.14 0.87 -0.75 4.76 5.06 1di4A1 ASN 88 HB2 0.00 0.05 0.06 -0.04 2.88 2.95 1di4A1 ASN 88 HB3 0.00 0.00 0.11 -0.04 2.79 2.86 1di4A1 ASN 88 HD21 0.00 0.01 0.01 -0.04 7.03 7.02 1di4A1 ASN 88 HD22 0.02 0.08 0.06 -0.04 7.74 7.86 1di4A1 ILE 89 H 0.08 0.19 0.11 -0.55 8.25 8.08 1di4A1 ILE 89 HA -0.01 0.29 0.67 -0.75 4.18 4.38 1di4A1 ILE 89 HB -0.14 -0.09 0.15 -0.04 1.89 1.76 1di4A1 ILE 89 HG12 0.05 0.03 0.06 -0.04 1.49 1.59 1di4A1 ILE 89 HG13 -0.08 -0.01 -0.14 -0.04 1.21 0.94 1di4A1 ILE 89 HG23 -0.01 0.06 -0.07 -0.04 0.93 0.86 1di4A1 ILE 89 HD13 -0.42 0.01 -0.04 -0.04 0.88 0.38 1di4A1 ALA 90 H -0.01 0.14 -0.26 -0.55 8.40 7.73 1di4A1 ALA 90 HA -0.05 0.10 0.30 -0.75 4.34 3.94 1di4A1 ALA 90 HB3 -0.02 0.03 0.04 -0.04 1.41 1.43 1di4A1 ASP 91 H -0.01 0.20 -0.17 -0.55 8.40 7.87 1di4A1 ASP 91 HA -0.01 0.14 0.54 -0.75 4.63 4.55 1di4A1 ASP 91 HB2 0.00 0.15 0.09 -0.04 2.71 2.91 1di4A1 ASP 91 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 1di4A1 ALA 92 H -0.00 0.16 -0.22 -0.55 8.40 7.79 1di4A1 ALA 92 HA 0.07 0.04 0.27 -0.75 4.34 3.96 1di4A1 ALA 92 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1di4A1 VAL 93 H -0.02 0.60 -0.08 -0.55 8.24 8.20 1di4A1 VAL 93 HA -0.03 0.01 0.35 -0.75 4.13 3.71 1di4A1 VAL 93 HB -0.10 0.08 0.11 -0.04 2.12 2.17 1di4A1 VAL 93 HG13 -0.30 0.01 -0.13 -0.04 0.97 0.52 1di4A1 VAL 93 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.78 1di4A1 ALA 94 H -0.07 0.42 -0.25 -0.55 8.40 7.95 1di4A1 ALA 94 HA -0.14 0.03 0.31 -0.75 4.34 3.78 1di4A1 ALA 94 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 1di4A1 CYS 95 H -0.01 0.63 -0.10 -0.55 8.50 8.48 1di4A1 CYS 95 HA 0.02 0.06 0.48 -0.75 4.58 4.38 1di4A1 CYS 95 HB2 0.06 0.06 0.03 -0.04 2.97 3.07 1di4A1 CYS 95 HB3 0.06 0.04 0.06 -0.04 2.97 3.09 1di4A1 ALA 96 H -0.04 0.70 -0.15 -0.55 8.40 8.36 1di4A1 ALA 96 HA 0.02 -0.04 0.38 -0.75 4.34 3.95 1di4A1 ALA 96 HB3 -0.33 0.00 0.06 -0.04 1.41 1.10 1di4A1 LYS 97 H -0.21 0.59 -0.22 -0.55 8.42 8.02 1di4A1 LYS 97 HA 0.01 -0.01 0.33 -0.75 4.32 3.90 1di4A1 LYS 97 HB2 -0.27 0.16 0.13 -0.04 1.87 1.85 1di4A1 LYS 97 HB3 -0.43 -0.05 -0.03 -0.04 1.79 1.24 1di4A1 LYS 97 HG2 -1.26 -0.05 -0.04 -0.04 1.46 0.07 1di4A1 LYS 97 HG3 -0.59 0.08 -0.02 -0.04 1.46 0.88 1di4A1 LYS 97 HD2 -0.40 -0.03 -0.14 -0.04 1.69 1.08 1di4A1 LYS 97 HD3 -0.73 -0.03 -0.05 -0.04 1.68 0.83 1di4A1 LYS 97 HE2 -0.76 0.03 -0.17 -0.04 2.99 2.05 1di4A1 LYS 97 HE3 -0.53 -0.10 -0.21 -0.04 2.99 2.10 1di4A1 ARG 98 H -0.06 0.35 -0.28 -0.55 8.46 7.91 1di4A1 ARG 98 HA 0.07 0.03 0.38 -0.75 4.34 4.07 1di4A1 ARG 98 HB2 0.07 0.03 0.10 -0.04 1.90 2.06 1di4A1 ARG 98 HB3 -0.01 0.13 0.19 -0.04 1.80 2.06 1di4A1 ARG 98 HG2 0.27 0.05 -0.13 -0.04 1.67 1.81 1di4A1 ARG 98 HG3 0.29 -0.06 -0.27 -0.04 1.67 1.60 1di4A1 ARG 98 HD2 0.17 -0.04 0.07 -0.04 3.22 3.37 1di4A1 ARG 98 HD3 0.16 0.02 0.01 -0.04 3.22 3.37 1di4A1 VAL 99 H -0.34 0.50 -0.16 -0.55 8.24 7.69 1di4A1 VAL 99 HA -1.46 -0.04 0.30 -0.75 4.13 2.18 1di4A1 VAL 99 HB -0.26 0.18 0.17 -0.04 2.12 2.17 1di4A1 VAL 99 HG13 -1.00 -0.02 -0.12 -0.04 0.97 -0.21 1di4A1 VAL 99 HG23 -1.73 0.03 0.01 -0.04 0.95 -0.78 1di4A1 VAL 100 H 0.03 0.46 -0.26 -0.55 8.24 7.92 1di4A1 VAL 100 HA -0.08 0.07 0.55 -0.75 4.13 3.91 1di4A1 VAL 100 HB -0.02 -0.11 0.09 -0.04 2.12 2.04 1di4A1 VAL 100 HG13 0.17 0.02 -0.22 -0.04 0.97 0.90 1di4A1 VAL 100 HG23 0.40 0.04 -0.08 -0.04 0.95 1.28 1di4A1 ARG 101 H 0.03 0.47 -0.49 -0.55 8.46 7.92 1di4A1 ARG 101 HA 0.02 0.02 0.56 -0.75 4.34 4.18 1di4A1 ARG 101 HB2 0.11 0.14 0.17 -0.04 1.90 2.28 1di4A1 ARG 101 HB3 0.09 0.02 0.01 -0.04 1.80 1.88 1di4A1 ARG 101 HG2 0.05 -0.05 0.07 -0.04 1.67 1.70 1di4A1 ARG 101 HG3 0.06 -0.03 0.07 -0.04 1.67 1.72 1di4A1 ARG 101 HD2 0.10 -0.00 0.01 -0.04 3.22 3.28 1di4A1 ARG 101 HD3 0.08 -0.06 0.00 -0.04 3.22 3.20 1di4A1 ASP 102 H 0.03 0.27 -0.22 -0.55 8.40 7.93 1di4A1 ASP 102 HA 0.07 0.07 0.52 -0.75 4.63 4.54 1di4A1 ASP 102 HB2 0.15 0.37 0.25 -0.04 2.71 3.43 1di4A1 ASP 102 HB3 0.04 -0.22 0.02 -0.04 2.70 2.51 1di4A1 PRO 103 HA -0.02 0.13 0.34 -0.51 4.44 4.38 1di4A1 PRO 103 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 1di4A1 PRO 103 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1di4A1 PRO 103 HG2 -0.02 -0.05 0.09 -0.04 2.03 2.01 1di4A1 PRO 103 HG3 -0.01 0.04 0.09 -0.04 2.03 2.10 1di4A1 PRO 103 HD2 0.02 0.07 0.24 -0.04 3.68 3.96 1di4A1 PRO 103 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 1di4A1 GLN 104 H -0.04 0.06 -0.26 -0.55 8.47 7.69 1di4A1 GLN 104 HA -0.05 0.06 0.36 -0.75 4.36 3.98 1di4A1 GLN 104 HB2 -0.10 0.05 -0.00 -0.04 2.15 2.05 1di4A1 GLN 104 HB3 -0.08 -0.05 -0.19 -0.04 2.02 1.66 1di4A1 GLN 104 HG2 -0.05 0.02 -0.05 -0.04 2.40 2.28 1di4A1 GLN 104 HG3 -0.05 -0.05 -0.01 -0.04 2.39 2.24 1di4A1 GLN 104 HE21 -0.13 -0.01 0.01 -0.04 6.97 6.80 1di4A1 GLN 104 HE22 -0.07 -0.01 0.01 -0.04 7.69 7.57 1di4A1 GLY 105 H -0.08 0.32 -0.27 -0.55 8.43 7.84 1di4A1 GLY 105 HA2 -0.11 0.29 0.37 -0.51 4.01 4.05 1di4A1 GLY 105 HA3 -0.15 0.06 0.56 -0.51 4.01 3.97 1di4A1 ILE 106 H -0.36 0.21 0.16 -0.55 8.25 7.72 1di4A1 ILE 106 HA 0.03 0.11 0.38 -0.75 4.18 3.94 1di4A1 ILE 106 HB -0.77 0.06 0.09 -0.04 1.89 1.23 1di4A1 ILE 106 HG12 -0.76 -0.04 0.06 -0.04 1.49 0.71 1di4A1 ILE 106 HG13 -0.20 0.02 0.09 -0.04 1.21 1.08 1di4A1 ILE 106 HG23 -1.40 0.01 -0.01 -0.04 0.93 -0.51 1di4A1 ILE 106 HD13 -1.17 0.00 -0.08 -0.04 0.88 -0.41 1di4A1 ARG 107 H -0.15 0.39 -0.51 -0.55 8.46 7.63 1di4A1 ARG 107 HA 0.25 0.04 0.29 -0.75 4.34 4.18 1di4A1 ARG 107 HB2 0.00 0.26 0.01 -0.04 1.90 2.12 1di4A1 ARG 107 HB3 0.10 -0.04 0.05 -0.04 1.80 1.87 1di4A1 ARG 107 HG2 0.38 -0.05 -0.01 -0.04 1.67 1.95 1di4A1 ARG 107 HG3 0.02 -0.10 -0.02 -0.04 1.67 1.53 1di4A1 ARG 107 HD2 0.03 0.15 0.04 -0.04 3.22 3.40 1di4A1 ARG 107 HD3 0.11 -0.04 0.01 -0.04 3.22 3.26 1di4A1 ALA 108 H -0.15 0.42 -0.69 -0.55 8.40 7.44 1di4A1 ALA 108 HA -0.18 0.01 0.38 -0.75 4.34 3.80 1di4A1 ALA 108 HB3 -0.61 0.00 -0.01 -0.04 1.41 0.74 1di4A1 TRP 109 H 0.22 0.44 -0.37 -0.55 7.97 7.72 1di4A1 TRP 109 HA 0.08 0.16 0.88 -0.75 4.62 4.98 1di4A1 TRP 109 HB2 0.10 0.09 0.15 -0.04 3.23 3.53 1di4A1 TRP 109 HB3 0.13 -0.14 -0.01 -0.04 3.23 3.16 1di4A1 TRP 109 HD1 0.11 -0.05 0.01 -0.04 7.22 7.25 1di4A1 TRP 109 HE1 0.10 0.28 -0.01 -0.04 10.20 10.53 1di4A1 TRP 109 HE3 -0.14 0.15 0.08 -0.04 7.59 7.63 1di4A1 TRP 109 HZ2 -0.07 -0.06 -0.11 -0.04 7.44 7.16 1di4A1 TRP 109 HZ3 -0.17 -0.02 -0.08 -0.04 7.13 6.82 1di4A1 TRP 109 HH2 -0.14 0.02 -0.01 -0.04 7.19 7.02 1di4A1 VAL 110 H 0.19 0.23 0.13 -0.55 8.24 8.25 1di4A1 VAL 110 HA 0.13 0.11 0.34 -0.75 4.13 3.96 1di4A1 VAL 110 HB 0.12 -0.00 0.15 -0.04 2.12 2.34 1di4A1 VAL 110 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 1di4A1 VAL 110 HG23 0.06 0.03 0.03 -0.04 0.95 1.03 1di4A1 ALA 111 H 0.23 0.12 -0.21 -0.55 8.40 8.00 1di4A1 ALA 111 HA 0.02 0.08 0.30 -0.75 4.34 3.98 1di4A1 ALA 111 HB3 0.17 0.04 -0.04 -0.04 1.41 1.54 1di4A1 TRP 112 H 0.37 0.35 -0.39 -0.55 7.97 7.75 1di4A1 TRP 112 HA -0.02 0.04 0.36 -0.75 4.62 4.25 1di4A1 TRP 112 HB2 0.05 -0.00 0.06 -0.04 3.23 3.30 1di4A1 TRP 112 HB3 0.08 0.21 0.07 -0.04 3.23 3.54 1di4A1 TRP 112 HD1 -0.09 0.04 -0.04 -0.04 7.22 7.10 1di4A1 TRP 112 HE1 -0.12 -0.07 -0.06 -0.04 10.20 9.91 1di4A1 TRP 112 HE3 -0.01 0.08 -0.26 -0.04 7.59 7.37 1di4A1 TRP 112 HZ2 -0.08 -0.03 -0.05 -0.04 7.44 7.24 1di4A1 TRP 112 HZ3 -0.04 0.05 -0.06 -0.04 7.13 7.04 1di4A1 TRP 112 HH2 -0.06 0.02 -0.01 -0.04 7.19 7.11 1di4A1 ARG 113 H 0.23 0.36 -0.09 -0.55 8.46 8.41 1di4A1 ARG 113 HA -0.23 -0.02 0.43 -0.75 4.34 3.77 1di4A1 ARG 113 HB2 0.16 0.06 0.15 -0.04 1.90 2.23 1di4A1 ARG 113 HB3 0.01 0.13 0.17 -0.04 1.80 2.07 1di4A1 ARG 113 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 1di4A1 ARG 113 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.64 1di4A1 ARG 113 HD2 0.13 -0.04 0.02 -0.04 3.22 3.29 1di4A1 ARG 113 HD3 0.16 0.06 0.03 -0.04 3.22 3.43 1di4A1 ASN 114 H -0.11 0.37 -0.21 -0.55 8.53 8.03 1di4A1 ASN 114 HA -0.19 0.12 0.33 -0.75 4.76 4.26 1di4A1 ASN 114 HB2 -0.18 0.02 -0.01 -0.04 2.88 2.67 1di4A1 ASN 114 HB3 -0.19 -0.02 -0.01 -0.04 2.79 2.53 1di4A1 ASN 114 HD21 -0.03 -0.05 -0.06 -0.04 7.03 6.86 1di4A1 ASN 114 HD22 -0.06 -0.02 -0.09 -0.04 7.74 7.54 1di4A1 ARG 115 H -0.39 0.34 -0.09 -0.55 8.46 7.76 1di4A1 ARG 115 HA -0.52 0.27 1.11 -0.75 4.34 4.44 1di4A1 ARG 115 HB2 -1.28 -0.03 -0.01 -0.04 1.90 0.54 1di4A1 ARG 115 HB3 -1.84 -0.05 0.11 -0.04 1.80 -0.02 1di4A1 ARG 115 HG2 -0.51 -0.17 -0.24 -0.04 1.67 0.71 1di4A1 ARG 115 HG3 -0.59 -0.01 0.02 -0.04 1.67 1.06 1di4A1 ARG 115 HD2 -0.50 -0.03 -0.05 -0.04 3.22 2.59 1di4A1 ARG 115 HD3 -2.56 -0.02 -0.02 -0.04 3.22 0.57 1di4A1 CYS 116 H -0.59 0.40 0.08 -0.55 8.50 7.85 1di4A1 CYS 116 HA -0.20 0.17 0.90 -0.75 4.58 4.69 1di4A1 CYS 116 HB2 -1.53 0.08 0.06 -0.04 2.97 1.53 1di4A1 CYS 116 HB3 -0.23 -0.12 -0.07 -0.04 2.97 2.51 1di4A1 GLN 117 H -1.15 0.57 0.19 -0.55 8.47 7.54 1di4A1 GLN 117 HA -0.87 -0.10 0.53 -0.75 4.36 3.16 1di4A1 GLN 117 HB2 -1.69 -0.07 0.08 -0.04 2.15 0.42 1di4A1 GLN 117 HB3 -0.59 0.36 0.23 -0.04 2.02 1.97 1di4A1 GLN 117 HG2 -0.25 0.04 -0.27 -0.04 2.40 1.89 1di4A1 GLN 117 HG3 -0.26 -0.09 0.04 -0.04 2.39 2.04 1di4A1 GLN 117 HE21 0.07 0.00 -0.00 -0.04 6.97 6.99 1di4A1 GLN 117 HE22 0.10 -0.03 -0.00 -0.04 7.69 7.72 1di4A1 ASN 118 H -0.17 0.06 0.20 -0.55 8.53 8.08 1di4A1 ASN 118 HA -0.06 -0.04 0.35 -0.75 4.76 4.25 1di4A1 ASN 118 HB2 -0.12 0.24 -0.14 -0.04 2.88 2.81 1di4A1 ASN 118 HB3 -0.06 -0.03 0.20 -0.04 2.79 2.85 1di4A1 ASN 118 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.90 1di4A1 ASN 118 HD22 -0.07 0.06 -0.08 -0.04 7.74 7.61 1di4A1 ARG 119 H -0.11 0.30 -0.18 -0.55 8.46 7.92 1di4A1 ARG 119 HA -0.04 0.15 0.81 -0.75 4.34 4.50 1di4A1 ARG 119 HB2 -0.12 0.16 -0.29 -0.04 1.90 1.61 1di4A1 ARG 119 HB3 -0.01 -0.03 -0.11 -0.04 1.80 1.60 1di4A1 ARG 119 HG2 -0.05 -0.11 0.02 -0.04 1.67 1.49 1di4A1 ARG 119 HG3 -0.10 0.12 -0.28 -0.04 1.67 1.37 1di4A1 ARG 119 HD2 -0.07 0.09 -0.09 -0.04 3.22 3.11 1di4A1 ARG 119 HD3 -0.07 -0.09 -0.05 -0.04 3.22 2.97 1di4A1 ASP 120 H 0.01 0.19 0.10 -0.55 8.40 8.15 1di4A1 ASP 120 HA 0.04 0.04 0.66 -0.75 4.63 4.61 1di4A1 ASP 120 HB2 0.02 0.08 0.14 -0.04 2.71 2.90 1di4A1 ASP 120 HB3 0.02 0.05 0.22 -0.04 2.70 2.94 1di4A1 VAL 121 H 0.10 0.21 0.19 -0.55 8.24 8.19 1di4A1 VAL 121 HA 0.29 0.27 0.81 -0.75 4.13 4.74 1di4A1 VAL 121 HB 0.31 -0.05 0.02 -0.04 2.12 2.36 1di4A1 VAL 121 HG13 0.20 0.05 -0.10 -0.04 0.97 1.09 1di4A1 VAL 121 HG23 0.14 0.02 -0.05 -0.04 0.95 1.02 1di4A1 ARG 122 H 0.08 0.14 -0.12 -0.55 8.46 8.01 1di4A1 ARG 122 HA 0.09 0.03 0.29 -0.75 4.34 4.00 1di4A1 ARG 122 HB2 0.04 0.03 0.07 -0.04 1.90 1.99 1di4A1 ARG 122 HB3 0.03 0.04 0.00 -0.04 1.80 1.84 1di4A1 ARG 122 HG2 0.05 0.03 0.03 -0.04 1.67 1.73 1di4A1 ARG 122 HG3 0.06 -0.07 0.05 -0.04 1.67 1.67 1di4A1 ARG 122 HD2 0.03 0.04 0.02 -0.04 3.22 3.27 1di4A1 ARG 122 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 1di4A1 GLN 123 H -0.00 0.14 -0.44 -0.55 8.47 7.62 1di4A1 GLN 123 HA -0.05 0.04 0.22 -0.75 4.36 3.81 1di4A1 GLN 123 HB2 -0.21 0.05 -0.01 -0.04 2.15 1.94 1di4A1 GLN 123 HB3 -0.10 0.01 0.04 -0.04 2.02 1.93 1di4A1 GLN 123 HG2 -0.11 0.09 -0.01 -0.04 2.40 2.33 1di4A1 GLN 123 HG3 -0.71 -0.05 -0.07 -0.04 2.39 1.51 1di4A1 GLN 123 HE21 0.02 0.02 0.00 -0.04 6.97 6.96 1di4A1 GLN 123 HE22 0.03 0.11 0.04 -0.04 7.69 7.83 1di4A1 TYR 124 H 0.04 0.36 -0.29 -0.55 8.29 7.85 1di4A1 TYR 124 HA 0.08 0.09 0.40 -0.75 4.56 4.37 1di4A1 TYR 124 HB2 0.11 0.05 0.13 -0.04 3.06 3.30 1di4A1 TYR 124 HB3 0.12 -0.05 0.03 -0.04 2.98 3.04 1di4A1 TYR 124 HD2 0.15 0.08 0.03 -0.04 7.15 7.36 1di4A1 TYR 124 HE2 0.06 0.04 -0.01 -0.04 6.85 6.90 1di4A1 VAL 125 H 0.11 0.39 -0.23 -0.55 8.24 7.95 1di4A1 VAL 125 HA 0.07 0.25 0.94 -0.75 4.13 4.64 1di4A1 VAL 125 HB 0.06 -0.05 0.10 -0.04 2.12 2.20 1di4A1 VAL 125 HG13 0.13 -0.02 -0.30 -0.04 0.97 0.74 1di4A1 VAL 125 HG23 0.08 -0.00 -0.08 -0.04 0.95 0.91 1di4A1 GLN 126 H 0.03 0.34 -0.13 -0.55 8.47 8.16 1di4A1 GLN 126 HA 0.02 0.01 0.57 -0.75 4.36 4.21 1di4A1 GLN 126 HB2 -0.00 0.07 0.04 -0.04 2.15 2.22 1di4A1 GLN 126 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.94 1di4A1 GLN 126 HG2 0.01 0.25 -0.14 -0.04 2.40 2.47 1di4A1 GLN 126 HG3 -0.00 -0.04 -0.17 -0.04 2.39 2.14 1di4A1 GLN 126 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.91 1di4A1 GLN 126 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 1di4A1 GLY 127 H 0.01 0.12 0.19 -0.55 8.43 8.21 1di4A1 GLY 127 HA2 0.01 0.02 0.34 -0.51 4.01 3.86 1di4A1 GLY 127 HA3 0.01 0.16 0.61 -0.51 4.01 4.28 1di4A1 CYS 128 H 0.02 0.23 -0.27 -0.55 8.50 7.93 1di4A1 CYS 128 HA 0.01 0.23 0.74 -0.75 4.58 4.80 1di4A1 CYS 128 HB2 0.02 0.07 -0.03 -0.04 2.97 3.00 1di4A1 CYS 128 HB3 0.01 0.01 0.02 -0.04 2.97 2.97 1di4A1 GLY 129 H 0.02 0.02 -0.05 -0.55 8.43 7.87 1di4A1 GLY 129 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 1di4A1 GLY 129 HA3 0.01 0.11 0.38 -0.51 4.01 4.00 1di4A1 VAL 130 H 0.02 0.05 -0.24 -0.55 8.24 7.52 1di4A1 VAL 130 HA 0.02 0.31 0.64 -0.75 4.13 4.34 1di4A1 VAL 130 HB 0.03 0.00 -0.02 -0.04 2.12 2.09 1di4A1 VAL 130 HG13 0.01 0.04 -0.32 -0.04 0.97 0.66 1di4A1 VAL 130 HG23 0.04 -0.04 -0.04 -0.04 0.95 0.86