============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 8 1.000 9.397 -2.959 -29.316 -99.200 -91.000 HIS 9 0.900 8.757 2.698 -23.908 -99.200 -91.000 PHE 18 1.000 -2.602 5.375 -17.113 -99.200 -91.000 TYR 31 0.840 -16.621 -3.534 -18.293 -99.200 -91.000 PHE 33 1.000 -17.663 -14.274 -23.374 -99.200 -91.000 HIS 39 0.900 -21.365 -1.597 -25.233 -99.200 -91.000 HIS 41 0.900 -18.986 1.955 -29.354 -99.200 -91.000 TYR 43 0.840 -11.659 -1.943 -26.531 -99.200 -91.000 TRP 50 1.040 -2.545 -4.870 -16.130 -99.200 -91.000 TRP6 50 1.020 -1.468 -3.349 -14.674 -99.200 -91.000 PHE 51 1.000 -4.635 -10.778 -11.432 -99.200 -91.000 PHE 70 1.000 -10.648 6.855 -22.301 -99.200 -91.000 PHE 79 1.000 -17.226 3.649 -19.212 -99.200 -91.000 HIS 82 0.900 -23.431 4.830 -27.216 -99.200 -91.000 PHE 94 1.000 -4.587 7.394 -12.283 -99.200 -91.000 PHE 100 1.000 13.261 9.143 -19.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dbdA1 ARG 1 HA -0.01 -0.13 0.17 -0.75 4.34 3.63 1dbdA1 ARG 1 HB2 -0.00 -0.01 0.01 -0.04 1.90 1.85 1dbdA1 ARG 1 HB3 -0.00 0.02 0.12 -0.04 1.80 1.89 1dbdA1 ARG 1 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.63 1dbdA1 ARG 1 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.64 1dbdA1 ARG 1 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1dbdA1 ARG 1 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 1dbdA1 ARG 2 H -0.01 -0.06 0.07 -0.55 8.46 7.91 1dbdA1 ARG 2 HA -0.01 0.24 0.95 -0.75 4.34 4.76 1dbdA1 ARG 2 HB2 -0.01 -0.27 0.11 -0.04 1.90 1.69 1dbdA1 ARG 2 HB3 -0.01 0.05 -0.01 -0.04 1.80 1.79 1dbdA1 ARG 2 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1dbdA1 ARG 2 HG3 -0.01 0.02 0.00 -0.04 1.67 1.65 1dbdA1 ARG 2 HD2 -0.01 0.09 -0.43 -0.04 3.22 2.83 1dbdA1 ARG 2 HD3 -0.00 -0.01 -0.08 -0.04 3.22 3.09 1dbdA1 THR 3 H -0.01 0.16 0.04 -0.55 8.28 7.92 1dbdA1 THR 3 HA -0.01 0.12 0.32 -0.75 4.39 4.06 1dbdA1 THR 3 HB -0.02 -0.01 -0.05 -0.04 4.32 4.19 1dbdA1 THR 3 HG23 -0.01 0.07 -0.11 -0.04 1.22 1.13 1dbdA1 THR 4 H -0.02 0.12 0.05 -0.55 8.28 7.88 1dbdA1 THR 4 HA -0.03 0.19 0.80 -0.75 4.39 4.60 1dbdA1 THR 4 HB -0.02 0.05 0.18 -0.04 4.32 4.49 1dbdA1 THR 4 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 1dbdA1 ASN 5 H -0.06 0.18 -0.38 -0.55 8.53 7.74 1dbdA1 ASN 5 HA -0.07 0.17 0.64 -0.75 4.76 4.76 1dbdA1 ASN 5 HB2 -0.09 -0.06 0.17 -0.04 2.88 2.86 1dbdA1 ASN 5 HB3 -0.05 -0.01 -0.01 -0.04 2.79 2.69 1dbdA1 ASN 5 HD21 -0.07 0.04 -0.05 -0.04 7.03 6.91 1dbdA1 ASN 5 HD22 -0.19 -0.05 -0.02 -0.04 7.74 7.45 1dbdA1 ASP 6 H -0.23 0.13 0.10 -0.55 8.40 7.85 1dbdA1 ASP 6 HA -0.22 0.13 0.16 -0.75 4.63 3.94 1dbdA1 ASP 6 HB2 -0.55 -0.05 -0.05 -0.04 2.71 2.01 1dbdA1 ASP 6 HB3 -0.39 0.22 -0.17 -0.04 2.70 2.32 1dbdA1 GLY 7 H -0.28 0.16 0.19 -0.55 8.43 7.96 1dbdA1 GLY 7 HA2 -0.58 0.13 0.63 -0.51 4.01 3.68 1dbdA1 GLY 7 HA3 -0.54 0.03 0.32 -0.51 4.01 3.31 1dbdA1 PHE 8 H -0.34 0.17 -0.03 -0.55 8.34 7.59 1dbdA1 PHE 8 HA -0.20 0.12 0.12 -0.75 4.62 3.90 1dbdA1 PHE 8 HB2 -0.15 -0.00 0.18 -0.04 3.15 3.14 1dbdA1 PHE 8 HB3 -0.11 0.02 0.07 -0.04 3.06 3.00 1dbdA1 PHE 8 HD2 -0.11 -0.01 0.01 -0.04 7.28 7.13 1dbdA1 PHE 8 HE2 -0.07 -0.00 0.01 -0.04 7.38 7.28 1dbdA1 PHE 8 HZ -0.06 -0.00 0.01 -0.04 7.32 7.23 1dbdA1 HIS 9 H -0.27 0.69 0.27 -0.55 8.41 8.55 1dbdA1 HIS 9 HA -0.05 0.13 0.79 -0.75 4.63 4.75 1dbdA1 HIS 9 HB2 -0.08 -0.01 0.02 -0.04 3.26 3.15 1dbdA1 HIS 9 HB3 -0.08 -0.02 0.00 -0.04 3.20 3.06 1dbdA1 HIS 9 HD2 -0.07 0.08 -0.22 -0.04 6.97 6.71 1dbdA1 HIS 9 HE1 -0.16 0.02 -0.01 -0.04 7.75 7.55 1dbdA1 LEU 10 H 0.02 0.18 0.10 -0.55 8.37 8.12 1dbdA1 LEU 10 HA 0.02 0.20 0.61 -0.75 4.35 4.42 1dbdA1 LEU 10 HB2 -0.00 0.01 0.04 -0.04 1.64 1.64 1dbdA1 LEU 10 HB3 0.01 0.03 0.08 -0.04 1.64 1.71 1dbdA1 LEU 10 HG 0.02 -0.04 -0.21 -0.04 1.64 1.37 1dbdA1 LEU 10 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1dbdA1 LEU 10 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1dbdA1 LEU 11 H 0.00 0.08 -0.17 -0.55 8.37 7.74 1dbdA1 LEU 11 HA 0.02 0.18 0.41 -0.75 4.35 4.21 1dbdA1 LEU 11 HB2 -0.03 -0.02 -0.04 -0.04 1.64 1.51 1dbdA1 LEU 11 HB3 0.03 0.10 0.12 -0.04 1.64 1.85 1dbdA1 LEU 11 HG -0.07 -0.17 -0.05 -0.04 1.64 1.31 1dbdA1 LEU 11 HD13 -0.24 0.01 -0.06 -0.04 0.93 0.60 1dbdA1 LEU 11 HD23 -0.03 0.04 -0.15 -0.04 0.89 0.71 1dbdA1 LYS 12 H 0.02 0.13 -0.61 -0.55 8.42 7.40 1dbdA1 LYS 12 HA 0.01 0.01 0.25 -0.75 4.32 3.84 1dbdA1 LYS 12 HB2 0.02 0.03 0.01 -0.04 1.87 1.90 1dbdA1 LYS 12 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1dbdA1 LYS 12 HG2 0.01 -0.00 -0.23 -0.04 1.46 1.20 1dbdA1 LYS 12 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.40 1dbdA1 LYS 12 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 1dbdA1 LYS 12 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1dbdA1 LYS 12 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1dbdA1 LYS 12 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1dbdA1 ALA 13 H 0.02 0.11 -0.13 -0.55 8.40 7.86 1dbdA1 ALA 13 HA 0.02 0.06 0.39 -0.75 4.34 4.05 1dbdA1 ALA 13 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 1dbdA1 GLY 14 H 0.03 0.13 0.13 -0.55 8.43 8.17 1dbdA1 GLY 14 HA2 0.04 0.13 0.22 -0.51 4.01 3.89 1dbdA1 GLY 14 HA3 0.03 0.02 0.43 -0.51 4.01 3.97 1dbdA1 GLY 15 H 0.04 0.67 0.35 -0.55 8.43 8.95 1dbdA1 GLY 15 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 1dbdA1 GLY 15 HA3 0.05 0.05 0.54 -0.51 4.01 4.14 1dbdA1 SER 16 H 0.05 0.23 0.17 -0.55 8.46 8.37 1dbdA1 SER 16 HA 0.03 0.16 0.76 -0.75 4.49 4.69 1dbdA1 SER 16 HB2 0.06 0.12 0.23 -0.04 3.95 4.32 1dbdA1 SER 16 HB3 0.04 -0.06 0.06 -0.04 3.93 3.93 1dbdA1 CYS 17 H -0.03 0.49 0.06 -0.55 8.50 8.47 1dbdA1 CYS 17 HA -0.02 0.09 0.73 -0.75 4.58 4.63 1dbdA1 CYS 17 HB2 0.03 -0.05 -0.03 -0.04 2.97 2.88 1dbdA1 CYS 17 HB3 -0.16 0.06 0.05 -0.04 2.97 2.87 1dbdA1 PHE 18 H -0.17 0.76 0.37 -0.55 8.34 8.76 1dbdA1 PHE 18 HA -0.23 0.41 1.21 -0.75 4.62 5.25 1dbdA1 PHE 18 HB2 0.02 -0.04 -0.10 -0.04 3.15 2.99 1dbdA1 PHE 18 HB3 -0.03 -0.01 -0.13 -0.04 3.06 2.85 1dbdA1 PHE 18 HD2 0.07 0.05 -0.08 -0.04 7.28 7.28 1dbdA1 PHE 18 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.18 1dbdA1 PHE 18 HZ -0.11 -0.00 -0.06 -0.04 7.32 7.10 1dbdA1 ALA 19 H -0.16 0.56 0.27 -0.55 8.40 8.52 1dbdA1 ALA 19 HA 0.09 0.11 0.72 -0.75 4.34 4.50 1dbdA1 ALA 19 HB3 0.25 -0.01 0.05 -0.04 1.41 1.65 1dbdA1 LEU 20 H 0.19 0.80 0.31 -0.55 8.37 9.12 1dbdA1 LEU 20 HA 0.14 0.28 0.96 -0.75 4.35 4.98 1dbdA1 LEU 20 HB2 0.40 0.01 0.06 -0.04 1.64 2.07 1dbdA1 LEU 20 HB3 0.24 -0.04 0.20 -0.04 1.64 1.99 1dbdA1 LEU 20 HG -0.06 -0.02 -0.19 -0.04 1.64 1.32 1dbdA1 LEU 20 HD13 0.08 0.04 -0.16 -0.04 0.93 0.85 1dbdA1 LEU 20 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1dbdA1 ILE 21 H -0.03 0.80 0.24 -0.55 8.25 8.71 1dbdA1 ILE 21 HA -0.01 0.23 1.08 -0.75 4.18 4.71 1dbdA1 ILE 21 HB -0.07 -0.03 0.19 -0.04 1.89 1.93 1dbdA1 ILE 21 HG12 0.04 0.04 -0.11 -0.04 1.49 1.41 1dbdA1 ILE 21 HG13 0.07 -0.08 -0.36 -0.04 1.21 0.80 1dbdA1 ILE 21 HG23 -0.13 -0.00 -0.12 -0.04 0.93 0.64 1dbdA1 ILE 21 HD13 0.07 0.05 -0.18 -0.04 0.88 0.78 1dbdA1 SER 22 H -0.05 0.33 0.08 -0.55 8.46 8.27 1dbdA1 SER 22 HA -0.15 0.20 0.57 -0.75 4.49 4.36 1dbdA1 SER 22 HB2 -0.05 0.01 0.12 -0.04 3.95 3.99 1dbdA1 SER 22 HB3 -0.07 -0.04 0.08 -0.04 3.93 3.86 1dbdA1 GLY 23 H -0.10 0.38 -0.30 -0.55 8.43 7.86 1dbdA1 GLY 23 HA2 -0.06 0.06 0.60 -0.51 4.01 4.10 1dbdA1 GLY 23 HA3 -0.08 0.05 0.23 -0.51 4.01 3.70 1dbdA1 THR 24 H -0.02 0.20 0.10 -0.55 8.28 8.02 1dbdA1 THR 24 HA 0.01 0.04 0.53 -0.75 4.39 4.22 1dbdA1 THR 24 HB 0.00 -0.05 0.12 -0.04 4.32 4.35 1dbdA1 THR 24 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1dbdA1 ALA 25 H 0.05 0.22 0.19 -0.55 8.40 8.32 1dbdA1 ALA 25 HA 0.07 0.07 0.29 -0.75 4.34 4.02 1dbdA1 ALA 25 HB3 0.10 0.07 0.15 -0.04 1.41 1.69 1dbdA1 ASN 26 H 0.03 0.11 -0.01 -0.55 8.53 8.12 1dbdA1 ASN 26 HA 0.03 0.09 0.39 -0.75 4.76 4.51 1dbdA1 ASN 26 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 1dbdA1 ASN 26 HB3 0.01 0.07 0.02 -0.04 2.79 2.85 1dbdA1 ASN 26 HD21 0.01 0.03 0.02 -0.04 7.03 7.04 1dbdA1 ASN 26 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1dbdA1 GLN 27 H 0.03 0.11 -0.22 -0.55 8.47 7.84 1dbdA1 GLN 27 HA 0.06 0.06 0.42 -0.75 4.36 4.15 1dbdA1 GLN 27 HB2 0.02 -0.04 0.07 -0.04 2.15 2.17 1dbdA1 GLN 27 HB3 0.01 0.07 0.10 -0.04 2.02 2.17 1dbdA1 GLN 27 HG2 0.03 0.00 -0.18 -0.04 2.40 2.22 1dbdA1 GLN 27 HG3 0.05 0.01 0.03 -0.04 2.39 2.45 1dbdA1 GLN 27 HE21 -0.00 0.66 0.10 -0.04 6.97 7.68 1dbdA1 GLN 27 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 1dbdA1 VAL 28 H 0.03 0.58 -0.13 -0.55 8.24 8.17 1dbdA1 VAL 28 HA 0.09 0.02 0.48 -0.75 4.13 3.97 1dbdA1 VAL 28 HB 0.02 0.04 0.03 -0.04 2.12 2.17 1dbdA1 VAL 28 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 1dbdA1 VAL 28 HG23 -0.06 0.06 -0.05 -0.04 0.95 0.86 1dbdA1 LYS 29 H 0.06 0.67 -0.07 -0.55 8.42 8.53 1dbdA1 LYS 29 HA 0.09 -0.00 0.41 -0.75 4.32 4.07 1dbdA1 LYS 29 HB2 0.05 0.06 0.10 -0.04 1.87 2.04 1dbdA1 LYS 29 HB3 0.04 0.09 0.17 -0.04 1.79 2.04 1dbdA1 LYS 29 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 1dbdA1 LYS 29 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 1dbdA1 LYS 29 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 1dbdA1 LYS 29 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1dbdA1 LYS 29 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1dbdA1 LYS 29 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1dbdA1 CYS 30 H 0.07 0.60 -0.04 -0.55 8.50 8.59 1dbdA1 CYS 30 HA 0.08 0.01 0.49 -0.75 4.58 4.40 1dbdA1 CYS 30 HB2 0.09 0.07 0.20 -0.04 2.97 3.28 1dbdA1 CYS 30 HB3 0.08 -0.02 0.01 -0.04 2.97 3.00 1dbdA1 TYR 31 H 0.22 0.77 -0.01 -0.55 8.29 8.73 1dbdA1 TYR 31 HA 0.08 -0.00 0.37 -0.75 4.56 4.25 1dbdA1 TYR 31 HB2 0.05 0.07 0.11 -0.04 3.06 3.25 1dbdA1 TYR 31 HB3 0.05 0.05 0.22 -0.04 2.98 3.25 1dbdA1 TYR 31 HD2 0.05 0.01 -0.07 -0.04 7.15 7.10 1dbdA1 TYR 31 HE2 0.08 0.05 -0.09 -0.04 6.85 6.85 1dbdA1 ARG 32 H 0.21 0.71 -0.05 -0.55 8.46 8.78 1dbdA1 ARG 32 HA 0.01 0.01 0.26 -0.75 4.34 3.87 1dbdA1 ARG 32 HB2 0.12 0.02 0.07 -0.04 1.90 2.08 1dbdA1 ARG 32 HB3 0.12 0.04 0.05 -0.04 1.80 1.97 1dbdA1 ARG 32 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.56 1dbdA1 ARG 32 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.61 1dbdA1 ARG 32 HD2 0.04 -0.03 -0.09 -0.04 3.22 3.10 1dbdA1 ARG 32 HD3 0.07 -0.01 -0.08 -0.04 3.22 3.16 1dbdA1 PHE 33 H 0.24 0.44 -0.19 -0.55 8.34 8.27 1dbdA1 PHE 33 HA 0.02 -0.02 0.42 -0.75 4.62 4.29 1dbdA1 PHE 33 HB2 0.03 0.11 0.17 -0.04 3.15 3.42 1dbdA1 PHE 33 HB3 0.03 0.10 0.14 -0.04 3.06 3.28 1dbdA1 PHE 33 HD2 0.02 0.01 -0.08 -0.04 7.28 7.20 1dbdA1 PHE 33 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.32 1dbdA1 PHE 33 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.27 1dbdA1 ARG 34 H 0.13 0.59 -0.12 -0.55 8.46 8.51 1dbdA1 ARG 34 HA 0.07 -0.00 0.50 -0.75 4.34 4.15 1dbdA1 ARG 34 HB2 0.11 0.08 0.08 -0.04 1.90 2.13 1dbdA1 ARG 34 HB3 -0.02 0.07 0.12 -0.04 1.80 1.94 1dbdA1 ARG 34 HG2 0.05 -0.00 -0.07 -0.04 1.67 1.61 1dbdA1 ARG 34 HG3 0.08 -0.05 0.03 -0.04 1.67 1.70 1dbdA1 ARG 34 HD2 0.08 -0.04 -0.04 -0.04 3.22 3.18 1dbdA1 ARG 34 HD3 0.05 0.02 -0.04 -0.04 3.22 3.21 1dbdA1 VAL 35 H -0.14 0.77 0.07 -0.55 8.24 8.39 1dbdA1 VAL 35 HA 0.12 -0.02 0.39 -0.75 4.13 3.86 1dbdA1 VAL 35 HB -0.31 0.14 0.09 -0.04 2.12 2.00 1dbdA1 VAL 35 HG13 0.06 -0.00 -0.24 -0.04 0.97 0.75 1dbdA1 VAL 35 HG23 -0.51 -0.02 -0.01 -0.04 0.95 0.37 1dbdA1 LYS 36 H -0.03 0.53 -0.23 -0.55 8.42 8.13 1dbdA1 LYS 36 HA 0.10 0.00 -0.02 -0.75 4.32 3.65 1dbdA1 LYS 36 HB2 -0.02 0.18 0.10 -0.04 1.87 2.09 1dbdA1 LYS 36 HB3 -0.10 0.01 -0.01 -0.04 1.79 1.66 1dbdA1 LYS 36 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 1dbdA1 LYS 36 HG3 0.11 -0.02 0.00 -0.04 1.46 1.52 1dbdA1 LYS 36 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1dbdA1 LYS 36 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 1dbdA1 LYS 36 HE2 -0.11 0.04 -0.05 -0.04 2.99 2.83 1dbdA1 LYS 36 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1dbdA1 LYS 37 H -0.07 0.24 -0.36 -0.55 8.42 7.68 1dbdA1 LYS 37 HA -0.07 0.01 0.40 -0.75 4.32 3.91 1dbdA1 LYS 37 HB2 -0.05 0.11 0.16 -0.04 1.87 2.05 1dbdA1 LYS 37 HB3 -0.06 -0.03 0.01 -0.04 1.79 1.66 1dbdA1 LYS 37 HG2 -0.09 -0.05 0.05 -0.04 1.46 1.32 1dbdA1 LYS 37 HG3 -0.13 0.11 0.07 -0.04 1.46 1.47 1dbdA1 LYS 37 HD2 -0.02 0.05 0.06 -0.04 1.69 1.74 1dbdA1 LYS 37 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 1dbdA1 LYS 37 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.88 1dbdA1 LYS 37 HE3 -0.07 0.03 0.02 -0.04 2.99 2.93 1dbdA1 ASN 38 H -0.13 0.22 0.07 -0.55 8.53 8.14 1dbdA1 ASN 38 HA -0.13 0.13 0.65 -0.75 4.76 4.66 1dbdA1 ASN 38 HB2 -0.52 0.06 0.11 -0.04 2.88 2.48 1dbdA1 ASN 38 HB3 -0.41 -0.00 0.03 -0.04 2.79 2.37 1dbdA1 ASN 38 HD21 -0.05 -0.03 -0.00 -0.04 7.03 6.91 1dbdA1 ASN 38 HD22 -0.09 -0.00 0.04 -0.04 7.74 7.65 1dbdA1 HIS 39 H -0.14 0.58 0.02 -0.55 8.41 8.33 1dbdA1 HIS 39 HA -0.08 0.09 0.49 -0.75 4.63 4.37 1dbdA1 HIS 39 HB2 -0.04 0.05 0.12 -0.04 3.26 3.35 1dbdA1 HIS 39 HB3 -0.08 -0.05 0.06 -0.04 3.20 3.09 1dbdA1 HIS 39 HD2 -0.01 0.04 0.05 -0.04 6.97 7.00 1dbdA1 HIS 39 HE1 0.15 0.17 -0.02 -0.04 7.75 8.01 1dbdA1 ARG 40 H -0.07 0.25 -0.62 -0.55 8.46 7.47 1dbdA1 ARG 40 HA -0.32 0.08 0.51 -0.75 4.34 3.86 1dbdA1 ARG 40 HB2 -0.08 0.26 0.04 -0.04 1.90 2.08 1dbdA1 ARG 40 HB3 -0.13 -0.06 0.02 -0.04 1.80 1.60 1dbdA1 ARG 40 HG2 -0.07 0.00 0.04 -0.04 1.67 1.61 1dbdA1 ARG 40 HG3 -0.08 -0.02 0.02 -0.04 1.67 1.55 1dbdA1 ARG 40 HD2 -0.27 -0.02 -0.12 -0.04 3.22 2.77 1dbdA1 ARG 40 HD3 -0.81 -0.00 0.03 -0.04 3.22 2.39 1dbdA1 HIS 41 H -0.07 0.20 -0.06 -0.55 8.41 7.94 1dbdA1 HIS 41 HA -0.19 0.14 0.40 -0.75 4.63 4.22 1dbdA1 HIS 41 HB2 -0.12 -0.05 0.14 -0.04 3.26 3.20 1dbdA1 HIS 41 HB3 -0.12 0.00 0.11 -0.04 3.20 3.15 1dbdA1 HIS 41 HD2 -0.18 -0.07 -0.16 -0.04 6.97 6.51 1dbdA1 HIS 41 HE1 -0.00 0.05 -0.10 -0.04 7.75 7.66 1dbdA1 ARG 42 H -0.51 0.26 -1.00 -0.55 8.46 6.66 1dbdA1 ARG 42 HA -0.29 0.05 0.65 -0.75 4.34 4.00 1dbdA1 ARG 42 HB2 -0.05 0.25 -0.07 -0.04 1.90 2.00 1dbdA1 ARG 42 HB3 -0.20 -0.08 0.00 -0.04 1.80 1.49 1dbdA1 ARG 42 HG2 -0.37 -0.09 -0.13 -0.04 1.67 1.04 1dbdA1 ARG 42 HG3 -0.09 0.02 -0.04 -0.04 1.67 1.52 1dbdA1 ARG 42 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1dbdA1 ARG 42 HD3 -0.24 0.06 0.02 -0.04 3.22 3.02 1dbdA1 TYR 43 H -0.45 0.67 -0.02 -0.55 8.29 7.94 1dbdA1 TYR 43 HA 0.10 0.01 0.47 -0.75 4.56 4.39 1dbdA1 TYR 43 HB2 0.06 -0.03 -0.05 -0.04 3.06 3.00 1dbdA1 TYR 43 HB3 0.05 0.03 -0.21 -0.04 2.98 2.81 1dbdA1 TYR 43 HD2 -0.01 -0.04 -0.49 -0.04 7.15 6.57 1dbdA1 TYR 43 HE2 -0.01 0.01 -0.13 -0.04 6.85 6.68 1dbdA1 GLU 44 H 0.22 0.24 0.15 -0.55 8.60 8.67 1dbdA1 GLU 44 HA 0.00 0.16 0.83 -0.75 4.29 4.52 1dbdA1 GLU 44 HB2 0.10 0.10 0.35 -0.04 2.09 2.60 1dbdA1 GLU 44 HB3 0.06 -0.01 0.13 -0.04 1.99 2.12 1dbdA1 GLU 44 HG2 0.03 0.06 0.04 -0.04 2.34 2.43 1dbdA1 GLU 44 HG3 0.08 -0.06 -0.06 -0.04 2.34 2.26 1dbdA1 ASN 45 H 0.14 0.31 0.34 -0.55 8.53 8.78 1dbdA1 ASN 45 HA 0.17 0.23 0.94 -0.75 4.76 5.34 1dbdA1 ASN 45 HB2 0.06 -0.04 0.11 -0.04 2.88 2.97 1dbdA1 ASN 45 HB3 0.05 0.04 0.11 -0.04 2.79 2.95 1dbdA1 ASN 45 HD21 0.04 0.01 -0.03 -0.04 7.03 7.00 1dbdA1 ASN 45 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.69 1dbdA1 CYS 46 H 0.03 0.36 0.28 -0.55 8.50 8.63 1dbdA1 CYS 46 HA 0.00 0.08 0.64 -0.75 4.58 4.55 1dbdA1 CYS 46 HB2 -0.11 0.05 0.25 -0.04 2.97 3.11 1dbdA1 CYS 46 HB3 -0.27 -0.03 0.01 -0.04 2.97 2.64 1dbdA1 THR 47 H 0.05 0.35 0.29 -0.55 8.28 8.42 1dbdA1 THR 47 HA 0.01 0.09 0.69 -0.75 4.39 4.42 1dbdA1 THR 47 HB 0.16 -0.17 0.18 -0.04 4.32 4.44 1dbdA1 THR 47 HG23 0.06 0.00 0.02 -0.04 1.22 1.26 1dbdA1 THR 48 H 0.07 0.05 0.06 -0.55 8.28 7.91 1dbdA1 THR 48 HA 0.04 0.15 0.68 -0.75 4.39 4.51 1dbdA1 THR 48 HB 0.05 -0.11 0.25 -0.04 4.32 4.46 1dbdA1 THR 48 HG23 0.02 -0.00 0.04 -0.04 1.22 1.23 1dbdA1 THR 49 H 0.03 0.14 0.13 -0.55 8.28 8.03 1dbdA1 THR 49 HA -0.10 0.16 0.64 -0.75 4.39 4.33 1dbdA1 THR 49 HB -0.29 0.02 -0.01 -0.04 4.32 4.01 1dbdA1 THR 49 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 1dbdA1 TRP 50 H -0.52 0.35 0.06 -0.55 7.97 7.31 1dbdA1 TRP 50 HA -0.44 0.13 0.41 -0.75 4.62 3.96 1dbdA1 TRP 50 HB2 -0.11 -0.02 0.21 -0.04 3.23 3.26 1dbdA1 TRP 50 HB3 -0.13 0.05 0.10 -0.04 3.23 3.21 1dbdA1 TRP 50 HD1 -0.11 -0.07 -0.34 -0.04 7.22 6.66 1dbdA1 TRP 50 HE1 -0.08 -0.14 -0.01 -0.04 10.20 9.93 1dbdA1 TRP 50 HE3 -0.05 0.17 -0.09 -0.04 7.59 7.58 1dbdA1 TRP 50 HZ2 -0.08 -0.04 -0.12 -0.04 7.44 7.16 1dbdA1 TRP 50 HZ3 -0.03 -0.02 -0.09 -0.04 7.13 6.95 1dbdA1 TRP 50 HH2 -0.07 -0.02 -0.08 -0.04 7.19 6.98 1dbdA1 PHE 51 H 0.30 0.33 0.25 -0.55 8.34 8.67 1dbdA1 PHE 51 HA -0.07 0.21 0.93 -0.75 4.62 4.93 1dbdA1 PHE 51 HB2 0.08 -0.05 -0.02 -0.04 3.15 3.12 1dbdA1 PHE 51 HB3 0.02 0.12 0.11 -0.04 3.06 3.28 1dbdA1 PHE 51 HD2 0.02 0.14 -0.11 -0.04 7.28 7.29 1dbdA1 PHE 51 HE2 0.01 0.01 -0.21 -0.04 7.38 7.15 1dbdA1 PHE 51 HZ 0.01 -0.05 -0.09 -0.04 7.32 7.15 1dbdA1 THR 52 H 0.12 0.18 0.26 -0.55 8.28 8.30 1dbdA1 THR 52 HA 0.23 0.17 0.91 -0.75 4.39 4.94 1dbdA1 THR 52 HB 0.04 -0.05 0.06 -0.04 4.32 4.34 1dbdA1 THR 52 HG23 0.11 0.07 0.02 -0.04 1.22 1.38 1dbdA1 VAL 53 H 0.11 0.15 0.16 -0.55 8.24 8.11 1dbdA1 VAL 53 HA 0.06 0.08 0.96 -0.75 4.13 4.48 1dbdA1 VAL 53 HB 0.04 0.21 0.16 -0.04 2.12 2.49 1dbdA1 VAL 53 HG13 0.07 -0.02 -0.01 -0.04 0.97 0.97 1dbdA1 VAL 53 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.93 1dbdA1 ALA 54 H 0.03 0.63 0.19 -0.55 8.40 8.70 1dbdA1 ALA 54 HA 0.03 0.09 0.72 -0.75 4.34 4.42 1dbdA1 ALA 54 HB3 0.02 -0.02 -0.00 -0.04 1.41 1.36 1dbdA1 ASP 55 H 0.02 0.00 0.12 -0.55 8.40 7.99 1dbdA1 ASP 55 HA 0.02 0.20 0.70 -0.75 4.63 4.80 1dbdA1 ASP 55 HB2 0.02 0.02 0.06 -0.04 2.71 2.77 1dbdA1 ASP 55 HB3 0.01 -0.11 0.20 -0.04 2.70 2.76 1dbdA1 ASN 56 H 0.01 -0.04 0.15 -0.55 8.53 8.10 1dbdA1 ASN 56 HA 0.01 0.17 0.19 -0.75 4.76 4.38 1dbdA1 ASN 56 HB2 0.01 -0.06 0.15 -0.04 2.88 2.93 1dbdA1 ASN 56 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 1dbdA1 ASN 56 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1dbdA1 ASN 56 HD22 0.01 -0.05 -0.13 -0.04 7.74 7.53 1dbdA1 GLY 57 H 0.01 -0.06 0.07 -0.55 8.43 7.90 1dbdA1 GLY 57 HA2 0.00 0.12 0.65 -0.51 4.01 4.28 1dbdA1 GLY 57 HA3 0.00 -0.01 0.29 -0.51 4.01 3.79 1dbdA1 ALA 58 H -0.00 0.11 0.09 -0.55 8.40 8.05 1dbdA1 ALA 58 HA 0.00 0.18 0.29 -0.75 4.34 4.06 1dbdA1 ALA 58 HB3 -0.00 0.00 0.14 -0.04 1.41 1.51 1dbdA1 GLU 59 H 0.00 0.60 -0.48 -0.55 8.60 8.18 1dbdA1 GLU 59 HA -0.01 0.16 0.62 -0.75 4.29 4.31 1dbdA1 GLU 59 HB2 0.00 -0.10 -0.10 -0.04 2.09 1.85 1dbdA1 GLU 59 HB3 0.00 0.22 -0.04 -0.04 1.99 2.13 1dbdA1 GLU 59 HG2 -0.01 -0.05 -0.21 -0.04 2.34 2.04 1dbdA1 GLU 59 HG3 -0.00 -0.02 -0.04 -0.04 2.34 2.24 1dbdA1 ARG 60 H -0.01 0.12 0.11 -0.55 8.46 8.13 1dbdA1 ARG 60 HA 0.04 0.12 0.88 -0.75 4.34 4.62 1dbdA1 ARG 60 HB2 -0.05 -0.07 -0.05 -0.04 1.90 1.69 1dbdA1 ARG 60 HB3 0.01 0.16 0.08 -0.04 1.80 2.01 1dbdA1 ARG 60 HG2 -0.05 -0.00 -0.06 -0.04 1.67 1.51 1dbdA1 ARG 60 HG3 0.05 0.00 -0.08 -0.04 1.67 1.60 1dbdA1 ARG 60 HD2 0.00 0.00 -0.12 -0.04 3.22 3.07 1dbdA1 ARG 60 HD3 0.01 0.13 -0.33 -0.04 3.22 2.99 1dbdA1 GLN 61 H 0.08 0.49 0.31 -0.55 8.47 8.81 1dbdA1 GLN 61 HA 0.03 0.07 0.79 -0.75 4.36 4.50 1dbdA1 GLN 61 HB2 0.07 -0.14 0.29 -0.04 2.15 2.32 1dbdA1 GLN 61 HB3 0.06 0.13 0.08 -0.04 2.02 2.24 1dbdA1 GLN 61 HG2 -0.02 0.01 0.02 -0.04 2.40 2.37 1dbdA1 GLN 61 HG3 0.00 -0.03 0.08 -0.04 2.39 2.41 1dbdA1 GLN 61 HE21 0.01 -0.02 -0.15 -0.04 6.97 6.78 1dbdA1 GLN 61 HE22 0.01 -0.04 0.05 -0.04 7.69 7.67 1dbdA1 GLY 62 H 0.01 0.13 0.07 -0.55 8.43 8.10 1dbdA1 GLY 62 HA2 -0.09 0.13 0.59 -0.51 4.01 4.13 1dbdA1 GLY 62 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 1dbdA1 GLN 63 H 0.05 -0.01 -0.03 -0.55 8.47 7.93 1dbdA1 GLN 63 HA 0.06 -0.14 0.56 -0.75 4.36 4.09 1dbdA1 GLN 63 HB2 0.00 -0.08 -0.05 -0.04 2.15 1.98 1dbdA1 GLN 63 HB3 -0.02 0.20 -0.48 -0.04 2.02 1.67 1dbdA1 GLN 63 HG2 -0.01 0.20 -0.07 -0.04 2.40 2.48 1dbdA1 GLN 63 HG3 0.01 -0.13 -0.12 -0.04 2.39 2.10 1dbdA1 GLN 63 HE21 0.00 -0.00 0.03 -0.04 6.97 6.96 1dbdA1 GLN 63 HE22 -0.00 0.06 0.02 -0.04 7.69 7.73 1dbdA1 ALA 64 H 0.02 0.35 0.21 -0.55 8.40 8.43 1dbdA1 ALA 64 HA -0.34 0.19 0.59 -0.75 4.34 4.03 1dbdA1 ALA 64 HB3 -0.05 -0.03 0.08 -0.04 1.41 1.37 1dbdA1 GLN 65 H -0.59 0.79 0.33 -0.55 8.47 8.45 1dbdA1 GLN 65 HA -0.37 0.13 0.44 -0.75 4.36 3.80 1dbdA1 GLN 65 HB2 -0.47 0.03 0.03 -0.04 2.15 1.70 1dbdA1 GLN 65 HB3 -1.28 -0.05 -0.00 -0.04 2.02 0.65 1dbdA1 GLN 65 HG2 -1.08 -0.01 -0.17 -0.04 2.40 1.09 1dbdA1 GLN 65 HG3 -0.41 -0.00 -0.19 -0.04 2.39 1.75 1dbdA1 GLN 65 HE21 -0.11 -0.03 -0.03 -0.04 6.97 6.76 1dbdA1 GLN 65 HE22 -0.19 0.02 -0.08 -0.04 7.69 7.40 1dbdA1 ILE 66 H -0.23 0.57 0.36 -0.55 8.25 8.41 1dbdA1 ILE 66 HA -0.16 0.19 0.93 -0.75 4.18 4.38 1dbdA1 ILE 66 HB -0.01 0.04 0.02 -0.04 1.89 1.90 1dbdA1 ILE 66 HG12 -0.09 0.12 0.20 -0.04 1.49 1.69 1dbdA1 ILE 66 HG13 -0.03 -0.10 -0.03 -0.04 1.21 1.02 1dbdA1 ILE 66 HG23 -0.06 0.06 -0.07 -0.04 0.93 0.82 1dbdA1 ILE 66 HD13 0.04 0.00 -0.05 -0.04 0.88 0.83 1dbdA1 LEU 67 H 0.19 0.19 0.22 -0.55 8.37 8.43 1dbdA1 LEU 67 HA 0.17 0.29 0.95 -0.75 4.35 5.01 1dbdA1 LEU 67 HB2 0.53 0.02 -0.13 -0.04 1.64 2.02 1dbdA1 LEU 67 HB3 0.30 -0.07 0.10 -0.04 1.64 1.93 1dbdA1 LEU 67 HG 0.26 0.05 -0.09 -0.04 1.64 1.82 1dbdA1 LEU 67 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1dbdA1 LEU 67 HD23 -0.02 0.00 -0.27 -0.04 0.89 0.56 1dbdA1 ILE 68 H 0.12 0.65 0.26 -0.55 8.25 8.74 1dbdA1 ILE 68 HA 0.02 0.15 1.01 -0.75 4.18 4.61 1dbdA1 ILE 68 HB 0.10 0.04 0.12 -0.04 1.89 2.10 1dbdA1 ILE 68 HG12 -0.11 0.06 0.01 -0.04 1.49 1.40 1dbdA1 ILE 68 HG13 -0.01 -0.05 -0.30 -0.04 1.21 0.81 1dbdA1 ILE 68 HG23 0.21 -0.02 -0.10 -0.04 0.93 0.98 1dbdA1 ILE 68 HD13 0.04 0.01 -0.11 -0.04 0.88 0.78 1dbdA1 THR 69 H 0.04 0.63 0.30 -0.55 8.28 8.70 1dbdA1 THR 69 HA -0.18 0.42 1.07 -0.75 4.39 4.94 1dbdA1 THR 69 HB -0.00 0.01 -0.08 -0.04 4.32 4.21 1dbdA1 THR 69 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.95 1dbdA1 PHE 70 H -0.82 0.44 0.25 -0.55 8.34 7.65 1dbdA1 PHE 70 HA 0.05 0.04 0.95 -0.75 4.62 4.92 1dbdA1 PHE 70 HB2 0.02 -0.08 0.01 -0.04 3.15 3.06 1dbdA1 PHE 70 HB3 0.03 0.10 0.01 -0.04 3.06 3.15 1dbdA1 PHE 70 HD2 0.02 0.06 -0.23 -0.04 7.28 7.09 1dbdA1 PHE 70 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.26 1dbdA1 PHE 70 HZ 0.04 -0.04 -0.09 -0.04 7.32 7.18 1dbdA1 GLY 71 H 0.15 0.10 0.17 -0.55 8.43 8.30 1dbdA1 GLY 71 HA2 0.11 0.47 0.89 -0.51 4.01 4.97 1dbdA1 GLY 71 HA3 0.10 -0.02 0.36 -0.51 4.01 3.94 1dbdA1 SER 72 H 0.15 0.05 0.06 -0.55 8.46 8.18 1dbdA1 SER 72 HA 0.06 0.20 0.45 -0.75 4.49 4.44 1dbdA1 SER 72 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 1dbdA1 SER 72 HB3 -0.01 -0.18 0.04 -0.04 3.93 3.73 1dbdA1 PRO 73 HA -0.04 0.11 0.61 -0.51 4.44 4.61 1dbdA1 PRO 73 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1dbdA1 PRO 73 HB3 0.05 0.08 0.10 -0.04 2.02 2.22 1dbdA1 PRO 73 HG2 0.02 -0.00 0.06 -0.04 2.03 2.07 1dbdA1 PRO 73 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 1dbdA1 PRO 73 HD2 0.04 0.03 0.30 -0.04 3.68 4.01 1dbdA1 PRO 73 HD3 0.07 0.37 0.28 -0.04 3.65 4.33 1dbdA1 SER 74 H -0.02 0.15 -0.15 -0.55 8.46 7.89 1dbdA1 SER 74 HA -0.02 0.07 0.50 -0.75 4.49 4.28 1dbdA1 SER 74 HB2 -0.02 0.05 -0.02 -0.04 3.95 3.92 1dbdA1 SER 74 HB3 -0.01 0.05 0.05 -0.04 3.93 3.99 1dbdA1 GLN 75 H -0.14 0.16 -0.37 -0.55 8.47 7.57 1dbdA1 GLN 75 HA -0.14 0.12 0.45 -0.75 4.36 4.04 1dbdA1 GLN 75 HB2 -0.30 0.07 0.09 -0.04 2.15 1.98 1dbdA1 GLN 75 HB3 -0.30 0.23 0.01 -0.04 2.02 1.92 1dbdA1 GLN 75 HG2 -0.11 0.26 0.10 -0.04 2.40 2.61 1dbdA1 GLN 75 HG3 -0.07 -0.18 -0.05 -0.04 2.39 2.06 1dbdA1 GLN 75 HE21 -0.01 -0.08 -0.14 -0.04 6.97 6.70 1dbdA1 GLN 75 HE22 -0.04 0.44 0.01 -0.04 7.69 8.06 1dbdA1 ARG 76 H -0.54 0.16 -0.21 -0.55 8.46 7.32 1dbdA1 ARG 76 HA -0.21 0.08 0.39 -0.75 4.34 3.84 1dbdA1 ARG 76 HB2 -0.66 -0.01 0.07 -0.04 1.90 1.27 1dbdA1 ARG 76 HB3 -0.15 0.13 0.11 -0.04 1.80 1.85 1dbdA1 ARG 76 HG2 0.05 0.01 -0.16 -0.04 1.67 1.53 1dbdA1 ARG 76 HG3 0.12 -0.03 0.01 -0.04 1.67 1.73 1dbdA1 ARG 76 HD2 0.14 -0.05 -0.04 -0.04 3.22 3.24 1dbdA1 ARG 76 HD3 0.19 0.00 -0.04 -0.04 3.22 3.33 1dbdA1 GLN 77 H -0.06 0.34 -0.19 -0.55 8.47 8.01 1dbdA1 GLN 77 HA 0.04 0.12 0.65 -0.75 4.36 4.42 1dbdA1 GLN 77 HB2 -0.00 0.06 0.06 -0.04 2.15 2.23 1dbdA1 GLN 77 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 1dbdA1 GLN 77 HG2 0.02 -0.01 -0.06 -0.04 2.40 2.31 1dbdA1 GLN 77 HG3 0.02 0.00 0.06 -0.04 2.39 2.43 1dbdA1 GLN 77 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1dbdA1 GLN 77 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 1dbdA1 ASP 78 H 0.03 0.64 0.09 -0.55 8.40 8.62 1dbdA1 ASP 78 HA 0.13 0.03 0.54 -0.75 4.63 4.57 1dbdA1 ASP 78 HB2 0.06 0.21 0.08 -0.04 2.71 3.03 1dbdA1 ASP 78 HB3 0.27 -0.06 0.11 -0.04 2.70 2.97 1dbdA1 PHE 79 H 0.19 0.12 -0.86 -0.55 8.34 7.24 1dbdA1 PHE 79 HA 0.04 0.02 0.35 -0.75 4.62 4.28 1dbdA1 PHE 79 HB2 -0.06 0.09 0.07 -0.04 3.15 3.21 1dbdA1 PHE 79 HB3 -0.01 -0.02 0.03 -0.04 3.06 3.02 1dbdA1 PHE 79 HD2 0.01 0.03 0.04 -0.04 7.28 7.32 1dbdA1 PHE 79 HE2 0.11 -0.03 -0.06 -0.04 7.38 7.35 1dbdA1 PHE 79 HZ 0.09 -0.07 -0.08 -0.04 7.32 7.22 1dbdA1 LEU 80 H 0.09 0.25 -0.24 -0.55 8.37 7.92 1dbdA1 LEU 80 HA -0.06 0.04 0.01 -0.75 4.35 3.58 1dbdA1 LEU 80 HB2 -0.05 0.03 0.08 -0.04 1.64 1.67 1dbdA1 LEU 80 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.53 1dbdA1 LEU 80 HG -0.08 0.02 0.09 -0.04 1.64 1.63 1dbdA1 LEU 80 HD13 -0.23 0.00 0.04 -0.04 0.93 0.69 1dbdA1 LEU 80 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.79 1dbdA1 LYS 81 H 0.09 0.15 -0.46 -0.55 8.42 7.65 1dbdA1 LYS 81 HA -0.03 0.04 0.57 -0.75 4.32 4.14 1dbdA1 LYS 81 HB2 0.10 0.17 0.15 -0.04 1.87 2.24 1dbdA1 LYS 81 HB3 -0.23 -0.03 -0.04 -0.04 1.79 1.46 1dbdA1 LYS 81 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.37 1dbdA1 LYS 81 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.35 1dbdA1 LYS 81 HD2 0.09 -0.01 0.05 -0.04 1.69 1.78 1dbdA1 LYS 81 HD3 0.10 0.00 0.03 -0.04 1.68 1.77 1dbdA1 LYS 81 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1dbdA1 LYS 81 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 1dbdA1 HIS 82 H 0.25 0.45 0.01 -0.55 8.41 8.57 1dbdA1 HIS 82 HA 0.14 0.03 0.37 -0.75 4.63 4.41 1dbdA1 HIS 82 HB2 0.24 0.06 0.04 -0.04 3.26 3.55 1dbdA1 HIS 82 HB3 0.39 -0.04 -0.06 -0.04 3.20 3.45 1dbdA1 HIS 82 HD2 0.10 0.22 0.07 -0.04 6.97 7.31 1dbdA1 HIS 82 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 1dbdA1 VAL 83 H 0.23 0.59 0.03 -0.55 8.24 8.54 1dbdA1 VAL 83 HA -0.12 0.15 0.52 -0.75 4.13 3.93 1dbdA1 VAL 83 HB -1.05 -0.00 -0.10 -0.04 2.12 0.93 1dbdA1 VAL 83 HG13 0.16 -0.04 0.01 -0.04 0.97 1.06 1dbdA1 VAL 83 HG23 -0.15 -0.01 -0.09 -0.04 0.95 0.66 1dbdA1 PRO 84 HA -0.10 -0.08 0.42 -0.51 4.44 4.17 1dbdA1 PRO 84 HB2 -0.04 -0.01 -0.05 -0.04 2.28 2.15 1dbdA1 PRO 84 HB3 -0.03 0.19 0.13 -0.04 2.02 2.26 1dbdA1 PRO 84 HG2 0.00 -0.05 -0.01 -0.04 2.03 1.93 1dbdA1 PRO 84 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 1dbdA1 PRO 84 HD2 -0.01 0.06 -0.01 -0.04 3.68 3.68 1dbdA1 PRO 84 HD3 0.01 0.30 -0.31 -0.04 3.65 3.60 1dbdA1 LEU 85 H -0.23 0.02 0.10 -0.55 8.37 7.72 1dbdA1 LEU 85 HA 0.01 0.11 0.36 -0.75 4.35 4.07 1dbdA1 LEU 85 HB2 -0.45 -0.03 0.07 -0.04 1.64 1.19 1dbdA1 LEU 85 HB3 -0.18 -0.06 0.04 -0.04 1.64 1.40 1dbdA1 LEU 85 HG -0.10 0.29 -0.13 -0.04 1.64 1.66 1dbdA1 LEU 85 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1dbdA1 LEU 85 HD23 -0.13 -0.05 -0.12 -0.04 0.89 0.55 1dbdA1 PRO 86 HA 0.00 0.13 0.65 -0.51 4.44 4.71 1dbdA1 PRO 86 HB2 0.02 -0.04 -0.01 -0.04 2.28 2.21 1dbdA1 PRO 86 HB3 0.04 0.01 0.11 -0.04 2.02 2.13 1dbdA1 PRO 86 HG2 0.19 -0.04 0.04 -0.04 2.03 2.18 1dbdA1 PRO 86 HG3 0.11 0.09 0.02 -0.04 2.03 2.21 1dbdA1 PRO 86 HD2 0.05 -0.01 0.16 -0.04 3.68 3.84 1dbdA1 PRO 86 HD3 0.18 0.34 0.20 -0.04 3.65 4.34 1dbdA1 PRO 87 HA -0.03 0.15 0.62 -0.51 4.44 4.66 1dbdA1 PRO 87 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 1dbdA1 PRO 87 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1dbdA1 PRO 87 HG2 -0.00 -0.01 0.02 -0.04 2.03 2.00 1dbdA1 PRO 87 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1dbdA1 PRO 87 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 1dbdA1 PRO 87 HD3 -0.01 0.20 0.18 -0.04 3.65 3.98 1dbdA1 GLY 88 H -0.02 0.19 0.09 -0.55 8.43 8.14 1dbdA1 GLY 88 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.83 1dbdA1 GLY 88 HA3 -0.01 0.13 0.70 -0.51 4.01 4.32 1dbdA1 MET 89 H -0.04 0.32 -0.45 -0.55 8.47 7.75 1dbdA1 MET 89 HA -0.04 0.17 0.83 -0.75 4.52 4.72 1dbdA1 MET 89 HB2 -0.09 0.01 -0.05 -0.04 2.15 1.98 1dbdA1 MET 89 HB3 -0.08 -0.15 -0.00 -0.04 2.03 1.76 1dbdA1 MET 89 HG2 -0.09 0.13 -0.15 -0.04 2.63 2.49 1dbdA1 MET 89 HG3 -0.15 -0.01 -0.21 -0.04 2.56 2.15 1dbdA1 MET 89 HE3 -0.39 -0.03 -0.10 -0.04 2.10 1.54 1dbdA1 ASN 90 H -0.04 0.25 0.09 -0.55 8.53 8.28 1dbdA1 ASN 90 HA -0.04 0.18 0.64 -0.75 4.76 4.78 1dbdA1 ASN 90 HB2 -0.02 -0.04 -0.00 -0.04 2.88 2.78 1dbdA1 ASN 90 HB3 -0.02 0.07 0.02 -0.04 2.79 2.83 1dbdA1 ASN 90 HD21 -0.02 -0.01 -0.14 -0.04 7.03 6.82 1dbdA1 ASN 90 HD22 -0.02 -0.04 -0.27 -0.04 7.74 7.37 1dbdA1 ILE 91 H -0.02 0.26 0.17 -0.55 8.25 8.12 1dbdA1 ILE 91 HA 0.03 0.17 0.83 -0.75 4.18 4.45 1dbdA1 ILE 91 HB 0.13 -0.00 -0.05 -0.04 1.89 1.93 1dbdA1 ILE 91 HG12 -0.03 -0.02 0.05 -0.04 1.49 1.45 1dbdA1 ILE 91 HG13 0.01 -0.02 -0.02 -0.04 1.21 1.14 1dbdA1 ILE 91 HG23 0.06 0.01 -0.20 -0.04 0.93 0.75 1dbdA1 ILE 91 HD13 0.04 0.02 -0.04 -0.04 0.88 0.86 1dbdA1 SER 92 H 0.07 0.52 0.21 -0.55 8.46 8.72 1dbdA1 SER 92 HA -0.08 0.11 0.51 -0.75 4.49 4.27 1dbdA1 SER 92 HB2 0.19 -0.01 0.10 -0.04 3.95 4.19 1dbdA1 SER 92 HB3 -0.30 0.01 0.02 -0.04 3.93 3.62 1dbdA1 GLY 93 H -0.17 0.19 0.08 -0.55 8.43 7.98 1dbdA1 GLY 93 HA2 -0.08 0.19 0.62 -0.51 4.01 4.23 1dbdA1 GLY 93 HA3 -0.06 -0.00 0.26 -0.51 4.01 3.70 1dbdA1 PHE 94 H -0.38 0.86 0.40 -0.55 8.34 8.67 1dbdA1 PHE 94 HA -0.27 0.14 0.91 -0.75 4.62 4.63 1dbdA1 PHE 94 HB2 -2.14 0.03 0.14 -0.04 3.15 1.13 1dbdA1 PHE 94 HB3 -0.63 0.03 -0.04 -0.04 3.06 2.38 1dbdA1 PHE 94 HD2 -0.20 0.09 0.00 -0.04 7.28 7.13 1dbdA1 PHE 94 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 1dbdA1 PHE 94 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.21 1dbdA1 THR 95 H -0.05 0.21 0.16 -0.55 8.28 8.05 1dbdA1 THR 95 HA -0.00 0.07 0.63 -0.75 4.39 4.33 1dbdA1 THR 95 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 1dbdA1 THR 95 HG23 0.03 0.01 -0.15 -0.04 1.22 1.08 1dbdA1 ALA 96 H 0.11 0.24 0.06 -0.55 8.40 8.27 1dbdA1 ALA 96 HA 0.21 0.09 0.57 -0.75 4.34 4.46 1dbdA1 ALA 96 HB3 0.25 0.03 0.07 -0.04 1.41 1.71 1dbdA1 SER 97 H 0.10 0.21 0.11 -0.55 8.46 8.33 1dbdA1 SER 97 HA 0.06 0.18 0.88 -0.75 4.49 4.85 1dbdA1 SER 97 HB2 0.06 -0.03 0.10 -0.04 3.95 4.04 1dbdA1 SER 97 HB3 0.05 0.08 -0.09 -0.04 3.93 3.92 1dbdA1 LEU 98 H 0.05 0.25 0.07 -0.55 8.37 8.19 1dbdA1 LEU 98 HA 0.04 -0.01 0.53 -0.75 4.35 4.16 1dbdA1 LEU 98 HB2 0.02 0.12 0.07 -0.04 1.64 1.81 1dbdA1 LEU 98 HB3 0.04 0.04 0.09 -0.04 1.64 1.77 1dbdA1 LEU 98 HG -0.02 -0.03 -0.00 -0.04 1.64 1.55 1dbdA1 LEU 98 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1dbdA1 LEU 98 HD23 0.07 -0.05 -0.15 -0.04 0.89 0.72 1dbdA1 ASP 99 H 0.15 0.02 0.17 -0.55 8.40 8.19 1dbdA1 ASP 99 HA 0.05 0.17 0.33 -0.75 4.63 4.43 1dbdA1 ASP 99 HB2 0.10 0.06 0.09 -0.04 2.71 2.92 1dbdA1 ASP 99 HB3 0.16 -0.04 0.03 -0.04 2.70 2.81 1dbdA1 PHE 100 H 0.41 -0.04 -0.02 -0.55 8.34 8.14 1dbdA1 PHE 100 HA -0.01 0.14 0.22 -0.75 4.62 4.22 1dbdA1 PHE 100 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.11 1dbdA1 PHE 100 HB3 -0.01 0.05 0.05 -0.04 3.06 3.10 1dbdA1 PHE 100 HD2 -0.02 -0.06 0.03 -0.04 7.28 7.18 1dbdA1 PHE 100 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.32 1dbdA1 PHE 100 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26