============================================================================= 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. HIS 22 0.900 28.168 21.440 37.574 -99.200 -91.000 PHE 24 1.000 22.732 19.560 39.795 -99.200 -91.000 TRP 32 1.040 18.152 18.152 44.033 -99.200 -91.000 TRP6 32 1.020 16.596 19.789 43.346 -99.200 -91.000 PHE 35 1.000 17.080 21.664 32.191 -99.200 -91.000 HIS 47 0.900 28.337 28.738 25.105 -99.200 -91.000 HIS 49 0.900 23.754 22.757 25.059 -99.200 -91.000 PHE 55 1.000 13.173 26.509 32.058 -99.200 -91.000 TYR 60 0.840 13.809 23.298 35.809 -99.200 -91.000 TYR 69 0.840 35.083 34.912 40.596 -99.200 -91.000 TRP 70 1.040 34.552 34.588 46.046 -99.200 -91.000 TRP6 70 1.020 35.022 36.806 45.361 -99.200 -91.000 PHE 78 1.000 30.436 31.843 56.155 -99.200 -91.000 HIS 79 0.900 28.317 32.507 51.532 -99.200 -91.000 HIS 81 0.900 27.174 24.571 46.895 -99.200 -91.000 PHE 86 1.000 14.753 28.620 39.186 -99.200 -91.000 TYR 96 0.840 11.478 31.163 35.059 -99.200 -91.000 TYR 105 0.840 34.284 35.813 55.233 -99.200 -91.000 TYR 107 0.840 25.005 33.423 48.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3djsA1 CYS 10 HA -0.04 0.15 0.19 -0.75 4.58 4.12 3djsA1 CYS 10 HB2 -0.09 -0.08 -0.03 -0.04 2.97 2.73 3djsA1 CYS 10 HB3 -0.07 0.09 0.04 -0.04 2.97 2.99 3djsA1 PRO 11 HA 0.02 0.04 0.35 -0.51 4.44 4.34 3djsA1 PRO 11 HB2 0.32 0.15 0.18 -0.04 2.28 2.89 3djsA1 PRO 11 HB3 0.14 -0.02 0.07 -0.04 2.02 2.17 3djsA1 PRO 11 HG2 -0.32 0.02 -0.18 -0.04 2.03 1.51 3djsA1 PRO 11 HG3 0.21 0.02 -0.12 -0.04 2.03 2.09 3djsA1 PRO 11 HD2 -0.08 0.13 -0.14 -0.04 3.68 3.55 3djsA1 PRO 11 HD3 0.02 0.07 -0.02 -0.04 3.65 3.68 3djsA1 LEU 12 H -0.18 0.14 -0.67 -0.55 8.37 7.11 3djsA1 LEU 12 HA -0.06 0.22 0.90 -0.75 4.35 4.65 3djsA1 LEU 12 HB2 -0.87 0.04 -0.11 -0.04 1.64 0.65 3djsA1 LEU 12 HB3 -0.33 -0.07 0.03 -0.04 1.64 1.23 3djsA1 LEU 12 HG -0.09 -0.04 -0.31 -0.04 1.64 1.17 3djsA1 LEU 12 HD13 0.04 0.02 -0.06 -0.04 0.93 0.89 3djsA1 LEU 12 HD23 -0.17 -0.02 -0.14 -0.04 0.89 0.52 3djsA1 MET 13 H -0.01 0.70 0.29 -0.55 8.47 8.90 3djsA1 MET 13 HA -0.05 0.18 0.99 -0.75 4.52 4.89 3djsA1 MET 13 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.12 3djsA1 MET 13 HB3 -0.02 -0.05 0.06 -0.04 2.03 1.98 3djsA1 MET 13 HG2 -0.03 0.05 -0.03 -0.04 2.63 2.57 3djsA1 MET 13 HG3 -0.03 0.06 -0.28 -0.04 2.56 2.27 3djsA1 MET 13 HE3 -0.02 -0.00 -0.13 -0.04 2.10 1.91 3djsA1 VAL 14 H -0.03 0.19 0.23 -0.55 8.24 8.08 3djsA1 VAL 14 HA -0.03 0.32 1.00 -0.75 4.13 4.67 3djsA1 VAL 14 HB -0.04 -0.11 0.07 -0.04 2.12 2.00 3djsA1 VAL 14 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.72 3djsA1 VAL 14 HG23 -0.02 0.00 -0.26 -0.04 0.95 0.63 3djsA1 LYS 15 H -0.03 0.69 0.36 -0.55 8.42 8.88 3djsA1 LYS 15 HA -0.04 0.32 1.05 -0.75 4.32 4.90 3djsA1 LYS 15 HB2 -0.03 0.04 -0.07 -0.04 1.87 1.78 3djsA1 LYS 15 HB3 -0.03 -0.01 -0.09 -0.04 1.79 1.63 3djsA1 LYS 15 HG2 -0.02 -0.01 -0.20 -0.04 1.46 1.19 3djsA1 LYS 15 HG3 -0.02 -0.11 0.08 -0.04 1.46 1.37 3djsA1 LYS 15 HD2 -0.02 0.02 -0.12 -0.04 1.69 1.54 3djsA1 LYS 15 HD3 -0.02 -0.01 -0.14 -0.04 1.68 1.47 3djsA1 LYS 15 HE2 -0.01 -0.04 -0.11 -0.04 2.99 2.79 3djsA1 LYS 15 HE3 -0.02 0.02 -0.16 -0.04 2.99 2.79 3djsA1 VAL 16 H -0.07 0.68 0.37 -0.55 8.24 8.67 3djsA1 VAL 16 HA -0.07 0.27 1.21 -0.75 4.13 4.78 3djsA1 VAL 16 HB -0.17 0.05 0.17 -0.04 2.12 2.13 3djsA1 VAL 16 HG13 -0.21 -0.01 -0.07 -0.04 0.97 0.63 3djsA1 VAL 16 HG23 -0.10 0.00 -0.21 -0.04 0.95 0.61 3djsA1 LEU 17 H -0.05 0.70 0.50 -0.55 8.37 8.96 3djsA1 LEU 17 HA -0.06 0.13 1.07 -0.75 4.35 4.74 3djsA1 LEU 17 HB2 0.01 -0.05 0.06 -0.04 1.64 1.62 3djsA1 LEU 17 HB3 0.01 0.05 -0.06 -0.04 1.64 1.60 3djsA1 LEU 17 HG -0.02 -0.04 -0.32 -0.04 1.64 1.22 3djsA1 LEU 17 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.75 3djsA1 LEU 17 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 3djsA1 ASP 18 H -0.00 0.91 0.28 -0.55 8.40 9.04 3djsA1 ASP 18 HA 0.10 0.15 0.88 -0.75 4.63 5.01 3djsA1 ASP 18 HB2 -0.03 0.04 -0.04 -0.04 2.71 2.65 3djsA1 ASP 18 HB3 0.07 0.10 0.14 -0.04 2.70 2.96 3djsA1 ALA 19 H 0.25 0.80 0.30 -0.55 8.40 9.21 3djsA1 ALA 19 HA 0.10 0.11 0.55 -0.75 4.34 4.35 3djsA1 ALA 19 HB3 0.12 0.01 -0.04 -0.04 1.41 1.46 3djsA1 VAL 20 H 0.31 0.04 -0.14 -0.55 8.24 7.90 3djsA1 VAL 20 HA 0.12 0.15 0.69 -0.75 4.13 4.33 3djsA1 VAL 20 HB 0.40 -0.05 0.09 -0.04 2.12 2.53 3djsA1 VAL 20 HG13 0.14 0.02 -0.07 -0.04 0.97 1.02 3djsA1 VAL 20 HG23 0.09 -0.00 0.06 -0.04 0.95 1.06 3djsA1 ARG 21 H 0.18 -0.04 -0.11 -0.55 8.46 7.94 3djsA1 ARG 21 HA 0.08 0.26 0.75 -0.75 4.34 4.68 3djsA1 ARG 21 HB2 0.13 -0.09 0.05 -0.04 1.90 1.95 3djsA1 ARG 21 HB3 0.07 0.05 -0.09 -0.04 1.80 1.80 3djsA1 ARG 21 HG2 0.07 0.04 0.01 -0.04 1.67 1.74 3djsA1 ARG 21 HG3 0.11 -0.01 -0.16 -0.04 1.67 1.57 3djsA1 ARG 21 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 3djsA1 ARG 21 HD3 0.06 0.03 -0.02 -0.04 3.22 3.25 3djsA1 GLY 22 H 0.09 0.24 -0.03 -0.55 8.43 8.18 3djsA1 GLY 22 HA2 0.05 -0.01 0.30 -0.51 4.01 3.85 3djsA1 GLY 22 HA3 0.04 0.07 0.43 -0.51 4.01 4.04 3djsA1 SER 23 H 0.05 0.24 0.18 -0.55 8.46 8.39 3djsA1 SER 23 HA 0.02 0.20 0.78 -0.75 4.49 4.73 3djsA1 SER 23 HB2 0.02 0.06 0.09 -0.04 3.95 4.08 3djsA1 SER 23 HB3 0.04 0.08 -0.31 -0.04 3.93 3.69 3djsA1 PRO 24 HA -0.04 0.09 0.66 -0.51 4.44 4.64 3djsA1 PRO 24 HB2 -0.02 0.04 -0.29 -0.04 2.28 1.96 3djsA1 PRO 24 HB3 -0.03 0.10 -0.61 -0.04 2.02 1.43 3djsA1 PRO 24 HG2 -0.01 0.14 0.11 -0.04 2.03 2.23 3djsA1 PRO 24 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 3djsA1 PRO 24 HD2 0.00 0.11 0.22 -0.04 3.68 3.97 3djsA1 PRO 24 HD3 0.00 0.13 0.17 -0.04 3.65 3.92 3djsA1 ALA 25 H -0.13 0.71 0.26 -0.55 8.40 8.69 3djsA1 ALA 25 HA -0.13 0.10 0.64 -0.75 4.34 4.19 3djsA1 ALA 25 HB3 -0.72 -0.02 -0.16 -0.04 1.41 0.47 3djsA1 ILE 26 H 0.07 0.19 0.07 -0.55 8.25 8.03 3djsA1 ILE 26 HA -0.04 0.18 0.50 -0.75 4.18 4.06 3djsA1 ILE 26 HB 0.03 0.01 0.00 -0.04 1.89 1.89 3djsA1 ILE 26 HG12 -0.02 0.02 -0.04 -0.04 1.49 1.41 3djsA1 ILE 26 HG13 -0.01 0.03 -0.32 -0.04 1.21 0.88 3djsA1 ILE 26 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.64 3djsA1 ILE 26 HD13 -0.00 0.02 0.04 -0.04 0.88 0.90 3djsA1 ASN 27 H -0.03 0.49 0.08 -0.55 8.53 8.53 3djsA1 ASN 27 HA -0.02 0.06 0.30 -0.75 4.76 4.35 3djsA1 ASN 27 HB2 0.03 0.29 -0.04 -0.04 2.88 3.12 3djsA1 ASN 27 HB3 0.01 -0.04 0.19 -0.04 2.79 2.90 3djsA1 ASN 27 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.88 3djsA1 ASN 27 HD22 -0.00 0.06 -0.14 -0.04 7.74 7.62 3djsA1 VAL 28 H -0.06 0.08 -0.20 -0.55 8.24 7.51 3djsA1 VAL 28 HA -0.00 0.15 0.52 -0.75 4.13 4.04 3djsA1 VAL 28 HB -0.13 -0.05 -0.02 -0.04 2.12 1.87 3djsA1 VAL 28 HG13 -0.12 0.04 -0.24 -0.04 0.97 0.61 3djsA1 VAL 28 HG23 -0.35 0.02 -0.31 -0.04 0.95 0.27 3djsA1 ALA 29 H 0.01 0.15 0.22 -0.55 8.40 8.23 3djsA1 ALA 29 HA -0.05 0.21 0.64 -0.75 4.34 4.39 3djsA1 ALA 29 HB3 0.06 -0.00 0.11 -0.04 1.41 1.53 3djsA1 VAL 30 H -0.14 0.68 0.41 -0.55 8.24 8.64 3djsA1 VAL 30 HA -0.01 0.27 1.03 -0.75 4.13 4.67 3djsA1 VAL 30 HB -0.09 -0.06 -0.00 -0.04 2.12 1.92 3djsA1 VAL 30 HG13 -0.05 -0.00 -0.25 -0.04 0.97 0.63 3djsA1 VAL 30 HG23 -0.06 0.02 -0.29 -0.04 0.95 0.57 3djsA1 HIS 31 H 0.09 0.69 0.37 -0.55 8.41 9.01 3djsA1 HIS 31 HA -0.20 0.20 1.11 -0.75 4.63 4.99 3djsA1 HIS 31 HB2 -0.01 -0.04 0.12 -0.04 3.26 3.28 3djsA1 HIS 31 HB3 -0.51 0.04 0.03 -0.04 3.20 2.71 3djsA1 HIS 31 HD2 -0.02 -0.02 -0.26 -0.04 6.97 6.63 3djsA1 HIS 31 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 3djsA1 VAL 32 H -0.29 0.82 0.43 -0.55 8.24 8.66 3djsA1 VAL 32 HA -0.07 0.35 1.16 -0.75 4.13 4.82 3djsA1 VAL 32 HB 0.12 -0.11 0.08 -0.04 2.12 2.17 3djsA1 VAL 32 HG13 0.17 0.03 -0.10 -0.04 0.97 1.03 3djsA1 VAL 32 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.65 3djsA1 PHE 33 H 0.11 0.63 0.43 -0.55 8.34 8.96 3djsA1 PHE 33 HA 0.21 0.20 0.86 -0.75 4.62 5.13 3djsA1 PHE 33 HB2 -0.10 -0.06 -0.03 -0.04 3.15 2.91 3djsA1 PHE 33 HB3 0.30 -0.01 -0.17 -0.04 3.06 3.14 3djsA1 PHE 33 HD2 -0.04 0.04 -0.33 -0.04 7.28 6.91 3djsA1 PHE 33 HE2 -0.04 0.00 -0.13 -0.04 7.38 7.17 3djsA1 PHE 33 HZ -0.12 -0.01 -0.10 -0.04 7.32 7.05 3djsA1 ARG 34 H 0.31 0.73 0.27 -0.55 8.46 9.22 3djsA1 ARG 34 HA -0.25 0.25 0.90 -0.75 4.34 4.49 3djsA1 ARG 34 HB2 -0.47 -0.02 -0.07 -0.04 1.90 1.30 3djsA1 ARG 34 HB3 -0.03 -0.01 0.05 -0.04 1.80 1.78 3djsA1 ARG 34 HG2 -0.37 0.12 -0.13 -0.04 1.67 1.24 3djsA1 ARG 34 HG3 -1.33 -0.01 -0.09 -0.04 1.67 0.20 3djsA1 ARG 34 HD2 -0.15 0.01 -0.07 -0.04 3.22 2.97 3djsA1 ARG 34 HD3 -0.05 -0.06 -0.06 -0.04 3.22 3.01 3djsA1 LYS 35 H -0.18 0.63 0.26 -0.55 8.42 8.58 3djsA1 LYS 35 HA -0.63 0.05 0.39 -0.75 4.32 3.37 3djsA1 LYS 35 HB2 -0.63 0.02 0.10 -0.04 1.87 1.32 3djsA1 LYS 35 HB3 -0.37 -0.07 0.14 -0.04 1.79 1.44 3djsA1 LYS 35 HG2 -0.56 0.07 -0.12 -0.04 1.46 0.81 3djsA1 LYS 35 HG3 -1.48 0.00 -0.18 -0.04 1.46 -0.25 3djsA1 LYS 35 HD2 -0.38 -0.07 -0.03 -0.04 1.69 1.18 3djsA1 LYS 35 HD3 -0.34 0.01 -0.04 -0.04 1.68 1.26 3djsA1 LYS 35 HE2 -0.50 0.11 -0.04 -0.04 2.99 2.51 3djsA1 LYS 35 HE3 -0.91 -0.03 -0.10 -0.04 2.99 1.91 3djsA1 ALA 36 H -0.28 0.62 0.30 -0.55 8.40 8.49 3djsA1 ALA 36 HA -0.11 0.23 0.73 -0.75 4.34 4.44 3djsA1 ALA 36 HB3 -0.07 -0.03 0.12 -0.04 1.41 1.39 3djsA1 ALA 37 H -0.07 0.17 0.17 -0.55 8.40 8.12 3djsA1 ALA 37 HA -0.09 0.13 0.29 -0.75 4.34 3.92 3djsA1 ALA 37 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 3djsA1 ASP 38 H -0.08 0.02 -0.23 -0.55 8.40 7.56 3djsA1 ASP 38 HA -0.07 0.20 0.51 -0.75 4.63 4.51 3djsA1 ASP 38 HB2 -0.06 0.04 0.15 -0.04 2.71 2.81 3djsA1 ASP 38 HB3 -0.05 0.02 0.05 -0.04 2.70 2.68 3djsA1 ASP 39 H -0.17 0.51 -0.54 -0.55 8.40 7.65 3djsA1 ASP 39 HA -0.28 0.09 0.24 -0.75 4.63 3.92 3djsA1 ASP 39 HB2 -0.12 0.18 -0.33 -0.04 2.71 2.39 3djsA1 ASP 39 HB3 -0.16 -0.04 0.13 -0.04 2.70 2.59 3djsA1 THR 40 H -0.20 -0.04 -0.37 -0.55 8.28 7.13 3djsA1 THR 40 HA -0.26 0.19 0.65 -0.75 4.39 4.21 3djsA1 THR 40 HB -0.04 0.05 -0.01 -0.04 4.32 4.28 3djsA1 THR 40 HG23 -0.07 0.04 -0.11 -0.04 1.22 1.04 3djsA1 TRP 41 H 0.00 0.15 0.09 -0.55 7.97 7.67 3djsA1 TRP 41 HA -0.03 0.14 0.64 -0.75 4.62 4.61 3djsA1 TRP 41 HB2 -0.28 -0.01 0.08 -0.04 3.23 2.97 3djsA1 TRP 41 HB3 -0.15 -0.00 -0.14 -0.04 3.23 2.90 3djsA1 TRP 41 HD1 -0.16 -0.01 0.00 -0.04 7.22 7.01 3djsA1 TRP 41 HE1 -0.08 0.02 -0.06 -0.04 10.20 10.03 3djsA1 TRP 41 HE3 -0.01 -0.02 -0.48 -0.04 7.59 7.05 3djsA1 TRP 41 HZ2 -0.05 0.00 -0.12 -0.04 7.44 7.24 3djsA1 TRP 41 HZ3 -0.14 0.14 -0.37 -0.04 7.13 6.71 3djsA1 TRP 41 HH2 -0.08 -0.01 -0.24 -0.04 7.19 6.82 3djsA1 GLU 42 H 0.21 0.68 0.28 -0.55 8.60 9.22 3djsA1 GLU 42 HA 0.20 0.18 0.90 -0.75 4.29 4.82 3djsA1 GLU 42 HB2 0.09 -0.04 0.07 -0.04 2.09 2.17 3djsA1 GLU 42 HB3 0.07 0.02 0.13 -0.04 1.99 2.17 3djsA1 GLU 42 HG2 0.17 0.18 -0.33 -0.04 2.34 2.32 3djsA1 GLU 42 HG3 0.10 -0.04 -0.01 -0.04 2.34 2.36 3djsA1 PRO 43 HA 0.09 0.05 0.54 -0.51 4.44 4.61 3djsA1 PRO 43 HB2 0.08 0.02 0.05 -0.04 2.28 2.40 3djsA1 PRO 43 HB3 0.07 0.01 0.07 -0.04 2.02 2.13 3djsA1 PRO 43 HG2 0.15 0.02 0.08 -0.04 2.03 2.24 3djsA1 PRO 43 HG3 0.33 0.03 0.07 -0.04 2.03 2.42 3djsA1 PRO 43 HD2 0.15 0.08 0.22 -0.04 3.68 4.08 3djsA1 PRO 43 HD3 0.22 0.23 0.29 -0.04 3.65 4.35 3djsA1 PHE 44 H -0.02 0.52 0.47 -0.55 8.34 8.76 3djsA1 PHE 44 HA 0.03 0.18 0.91 -0.75 4.62 4.98 3djsA1 PHE 44 HB2 0.11 0.01 -0.21 -0.04 3.15 3.02 3djsA1 PHE 44 HB3 0.05 -0.04 -0.37 -0.04 3.06 2.66 3djsA1 PHE 44 HD2 0.08 -0.01 -0.15 -0.04 7.28 7.16 3djsA1 PHE 44 HE2 0.02 0.07 -0.10 -0.04 7.38 7.34 3djsA1 PHE 44 HZ 0.14 -0.03 -0.19 -0.04 7.32 7.20 3djsA1 ALA 45 H -0.09 0.45 0.40 -0.55 8.40 8.62 3djsA1 ALA 45 HA -0.25 0.11 0.52 -0.75 4.34 3.96 3djsA1 ALA 45 HB3 -0.24 0.02 -0.01 -0.04 1.41 1.15 3djsA1 SER 46 H -0.18 0.36 0.27 -0.55 8.46 8.37 3djsA1 SER 46 HA -0.25 0.19 0.51 -0.75 4.49 4.18 3djsA1 SER 46 HB2 -0.70 0.07 0.32 -0.04 3.95 3.60 3djsA1 SER 46 HB3 -0.33 0.01 0.22 -0.04 3.93 3.79 3djsA1 GLY 47 H -0.24 0.59 0.44 -0.55 8.43 8.67 3djsA1 GLY 47 HA2 -0.07 0.07 0.43 -0.51 4.01 3.93 3djsA1 GLY 47 HA3 -0.05 0.09 0.47 -0.51 4.01 4.01 3djsA1 LYS 48 H -0.02 0.22 0.22 -0.55 8.42 8.28 3djsA1 LYS 48 HA -0.05 0.33 0.92 -0.75 4.32 4.76 3djsA1 LYS 48 HB2 -0.04 -0.01 0.01 -0.04 1.87 1.79 3djsA1 LYS 48 HB3 -0.03 0.00 -0.12 -0.04 1.79 1.59 3djsA1 LYS 48 HG2 -0.04 -0.10 -0.40 -0.04 1.46 0.87 3djsA1 LYS 48 HG3 -0.03 0.01 -0.07 -0.04 1.46 1.33 3djsA1 LYS 48 HD2 -0.01 0.12 -0.19 -0.04 1.69 1.56 3djsA1 LYS 48 HD3 -0.02 -0.05 -0.15 -0.04 1.68 1.41 3djsA1 LYS 48 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.84 3djsA1 LYS 48 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 3djsA1 THR 49 H -0.05 0.42 0.16 -0.55 8.28 8.25 3djsA1 THR 49 HA -0.04 0.12 0.21 -0.75 4.39 3.92 3djsA1 THR 49 HB -0.06 -0.09 -0.19 -0.04 4.32 3.93 3djsA1 THR 49 HG23 -0.08 0.04 -0.13 -0.04 1.22 1.01 3djsA1 SER 50 H -0.04 0.51 0.26 -0.55 8.46 8.64 3djsA1 SER 50 HA -0.06 0.18 0.58 -0.75 4.49 4.43 3djsA1 SER 50 HB2 -0.06 -0.04 0.24 -0.04 3.95 4.05 3djsA1 SER 50 HB3 -0.05 0.18 0.20 -0.04 3.93 4.22 3djsA1 GLU 51 H -0.04 0.20 0.18 -0.55 8.60 8.40 3djsA1 GLU 51 HA -0.02 0.14 0.47 -0.75 4.29 4.12 3djsA1 GLU 51 HB2 -0.02 0.00 0.09 -0.04 2.09 2.11 3djsA1 GLU 51 HB3 -0.01 0.07 0.13 -0.04 1.99 2.13 3djsA1 GLU 51 HG2 -0.03 -0.04 0.11 -0.04 2.34 2.33 3djsA1 GLU 51 HG3 -0.02 0.05 0.06 -0.04 2.34 2.38 3djsA1 SER 52 H -0.02 -0.01 -0.25 -0.55 8.46 7.62 3djsA1 SER 52 HA -0.02 0.28 0.82 -0.75 4.49 4.82 3djsA1 SER 52 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 3djsA1 SER 52 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 3djsA1 GLY 53 H -0.04 0.45 -0.51 -0.55 8.43 7.78 3djsA1 GLY 53 HA2 -0.07 0.25 0.23 -0.51 4.01 3.91 3djsA1 GLY 53 HA3 -0.06 0.13 0.58 -0.51 4.01 4.16 3djsA1 GLU 54 H -0.03 -0.09 -0.21 -0.55 8.60 7.72 3djsA1 GLU 54 HA -0.03 0.39 0.96 -0.75 4.29 4.86 3djsA1 GLU 54 HB2 -0.01 -0.11 0.02 -0.04 2.09 1.95 3djsA1 GLU 54 HB3 -0.01 0.10 0.02 -0.04 1.99 2.06 3djsA1 GLU 54 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.21 3djsA1 GLU 54 HG3 -0.02 0.08 -0.26 -0.04 2.34 2.10 3djsA1 LEU 55 H -0.02 0.48 0.35 -0.55 8.37 8.63 3djsA1 LEU 55 HA -0.01 0.10 0.51 -0.75 4.35 4.19 3djsA1 LEU 55 HB2 -0.04 0.06 0.02 -0.04 1.64 1.63 3djsA1 LEU 55 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.57 3djsA1 LEU 55 HG -0.06 0.01 -0.24 -0.04 1.64 1.31 3djsA1 LEU 55 HD13 -0.07 0.00 -0.28 -0.04 0.93 0.55 3djsA1 LEU 55 HD23 -0.03 0.03 -0.33 -0.04 0.89 0.51 3djsA1 HIS 56 H 0.09 0.22 0.11 -0.55 8.41 8.28 3djsA1 HIS 56 HA -0.03 0.09 0.37 -0.75 4.63 4.31 3djsA1 HIS 56 HB2 -0.03 0.06 0.22 -0.04 3.26 3.48 3djsA1 HIS 56 HB3 -0.02 -0.03 0.31 -0.04 3.20 3.41 3djsA1 HIS 56 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.91 3djsA1 HIS 56 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 3djsA1 GLY 57 H -0.07 0.37 0.30 -0.55 8.43 8.48 3djsA1 GLY 57 HA2 -0.19 0.06 0.67 -0.51 4.01 4.04 3djsA1 GLY 57 HA3 -0.14 0.10 0.31 -0.51 4.01 3.77 3djsA1 HIS 58 H -0.48 0.17 0.16 -0.55 8.41 7.72 3djsA1 HIS 58 HA -0.13 0.28 0.90 -0.75 4.63 4.92 3djsA1 HIS 58 HB2 -0.11 -0.00 0.19 -0.04 3.26 3.31 3djsA1 HIS 58 HB3 -0.18 0.02 0.04 -0.04 3.20 3.03 3djsA1 HIS 58 HD2 -0.10 -0.02 0.02 -0.04 6.97 6.83 3djsA1 HIS 58 HE1 -0.09 0.01 0.07 -0.04 7.75 7.70 3djsA1 THR 59 H -0.21 0.03 -0.28 -0.55 8.28 7.28 3djsA1 THR 59 HA -0.17 0.04 0.52 -0.75 4.39 4.02 3djsA1 THR 59 HB -0.15 -0.00 0.01 -0.04 4.32 4.14 3djsA1 THR 59 HG23 -0.02 -0.00 -0.22 -0.04 1.22 0.94 3djsA1 THR 60 H 0.01 0.08 0.18 -0.55 8.28 8.00 3djsA1 THR 60 HA 0.03 0.27 0.80 -0.75 4.39 4.73 3djsA1 THR 60 HB 0.03 0.13 0.07 -0.04 4.32 4.51 3djsA1 THR 60 HG23 0.07 -0.03 0.00 -0.04 1.22 1.21 3djsA1 GLU 61 H 0.07 0.19 0.16 -0.55 8.60 8.48 3djsA1 GLU 61 HA 0.20 0.16 0.51 -0.75 4.29 4.40 3djsA1 GLU 61 HB2 0.08 0.05 0.12 -0.04 2.09 2.30 3djsA1 GLU 61 HB3 0.07 -0.05 0.08 -0.04 1.99 2.05 3djsA1 GLU 61 HG2 0.11 0.05 -0.04 -0.04 2.34 2.42 3djsA1 GLU 61 HG3 0.11 0.03 0.04 -0.04 2.34 2.48 3djsA1 GLU 62 H 0.08 0.01 -0.14 -0.55 8.60 8.00 3djsA1 GLU 62 HA 0.08 0.13 0.37 -0.75 4.29 4.12 3djsA1 GLU 62 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 3djsA1 GLU 62 HB3 0.06 -0.05 0.03 -0.04 1.99 1.99 3djsA1 GLU 62 HG2 0.05 -0.01 -0.06 -0.04 2.34 2.28 3djsA1 GLU 62 HG3 0.06 0.05 -0.14 -0.04 2.34 2.27 3djsA1 GLU 63 H 0.13 0.02 -0.19 -0.55 8.60 8.01 3djsA1 GLU 63 HA 0.15 0.12 0.48 -0.75 4.29 4.29 3djsA1 GLU 63 HB2 0.15 0.04 0.11 -0.04 2.09 2.35 3djsA1 GLU 63 HB3 0.08 -0.05 0.08 -0.04 1.99 2.06 3djsA1 GLU 63 HG2 0.13 -0.07 0.08 -0.04 2.34 2.43 3djsA1 GLU 63 HG3 0.29 0.10 -0.32 -0.04 2.34 2.37 3djsA1 PHE 64 H 0.33 0.20 -0.58 -0.55 8.34 7.74 3djsA1 PHE 64 HA 0.20 0.03 0.49 -0.75 4.62 4.58 3djsA1 PHE 64 HB2 0.15 0.00 0.02 -0.04 3.15 3.28 3djsA1 PHE 64 HB3 0.08 0.06 0.18 -0.04 3.06 3.34 3djsA1 PHE 64 HD2 -0.21 0.01 -0.03 -0.04 7.28 7.00 3djsA1 PHE 64 HE2 -0.72 0.05 -0.07 -0.04 7.38 6.60 3djsA1 PHE 64 HZ -0.43 -0.07 -0.09 -0.04 7.32 6.69 3djsA1 VAL 65 H 0.21 0.29 -0.07 -0.55 8.24 8.12 3djsA1 VAL 65 HA -0.01 0.08 0.29 -0.75 4.13 3.74 3djsA1 VAL 65 HB 0.02 -0.09 0.11 -0.04 2.12 2.12 3djsA1 VAL 65 HG13 0.08 0.00 -0.05 -0.04 0.97 0.97 3djsA1 VAL 65 HG23 0.07 0.07 -0.08 -0.04 0.95 0.97 3djsA1 GLU 66 H -0.04 0.04 0.12 -0.55 8.60 8.18 3djsA1 GLU 66 HA -0.07 0.28 0.50 -0.75 4.29 4.25 3djsA1 GLU 66 HB2 -0.03 0.17 -0.00 -0.04 2.09 2.19 3djsA1 GLU 66 HB3 -0.03 -0.08 0.15 -0.04 1.99 1.99 3djsA1 GLU 66 HG2 -0.02 -0.04 -0.05 -0.04 2.34 2.18 3djsA1 GLU 66 HG3 -0.04 -0.03 -0.51 -0.04 2.34 1.72 3djsA1 GLY 67 H 0.00 0.45 0.36 -0.55 8.43 8.69 3djsA1 GLY 67 HA2 -0.10 -0.01 0.17 -0.51 4.01 3.56 3djsA1 GLY 67 HA3 -0.21 0.19 0.73 -0.51 4.01 4.21 3djsA1 ILE 68 H -0.22 0.20 0.20 -0.55 8.25 7.88 3djsA1 ILE 68 HA -0.07 0.19 0.99 -0.75 4.18 4.54 3djsA1 ILE 68 HB -0.11 -0.05 0.16 -0.04 1.89 1.84 3djsA1 ILE 68 HG12 -0.01 -0.00 -0.07 -0.04 1.49 1.37 3djsA1 ILE 68 HG13 -0.07 -0.07 -0.06 -0.04 1.21 0.97 3djsA1 ILE 68 HG23 0.20 0.00 -0.21 -0.04 0.93 0.87 3djsA1 ILE 68 HD13 -0.06 0.01 -0.03 -0.04 0.88 0.76 3djsA1 TYR 69 H -0.27 0.78 0.43 -0.55 8.29 8.68 3djsA1 TYR 69 HA -0.04 0.28 1.10 -0.75 4.56 5.15 3djsA1 TYR 69 HB2 -1.18 -0.02 0.06 -0.04 3.06 1.88 3djsA1 TYR 69 HB3 -0.40 -0.01 0.02 -0.04 2.98 2.55 3djsA1 TYR 69 HD2 -0.40 0.01 -0.14 -0.04 7.15 6.59 3djsA1 TYR 69 HE2 -1.02 0.06 -0.17 -0.04 6.85 5.68 3djsA1 LYS 70 H 0.02 0.62 0.34 -0.55 8.42 8.84 3djsA1 LYS 70 HA -0.14 0.33 1.01 -0.75 4.32 4.76 3djsA1 LYS 70 HB2 -1.15 0.01 -0.10 -0.04 1.87 0.59 3djsA1 LYS 70 HB3 -0.48 -0.08 0.06 -0.04 1.79 1.25 3djsA1 LYS 70 HG2 -0.17 0.01 -0.39 -0.04 1.46 0.87 3djsA1 LYS 70 HG3 -0.36 -0.00 -0.14 -0.04 1.46 0.91 3djsA1 LYS 70 HD2 -0.81 -0.03 -0.14 -0.04 1.69 0.67 3djsA1 LYS 70 HD3 -0.46 -0.02 -0.16 -0.04 1.68 0.99 3djsA1 LYS 70 HE2 -0.59 0.00 -0.12 -0.04 2.99 2.24 3djsA1 LYS 70 HE3 -2.07 0.01 -0.13 -0.04 2.99 0.76 3djsA1 VAL 71 H 0.07 0.71 0.31 -0.55 8.24 8.78 3djsA1 VAL 71 HA 0.04 0.22 0.97 -0.75 4.13 4.61 3djsA1 VAL 71 HB 0.13 -0.03 0.14 -0.04 2.12 2.32 3djsA1 VAL 71 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 3djsA1 VAL 71 HG23 0.21 0.00 -0.15 -0.04 0.95 0.98 3djsA1 GLU 72 H 0.03 0.89 0.33 -0.55 8.60 9.30 3djsA1 GLU 72 HA -0.09 0.20 0.99 -0.75 4.29 4.64 3djsA1 GLU 72 HB2 0.04 0.01 -0.03 -0.04 2.09 2.06 3djsA1 GLU 72 HB3 0.05 -0.07 0.13 -0.04 1.99 2.06 3djsA1 GLU 72 HG2 -0.41 -0.02 -0.18 -0.04 2.34 1.69 3djsA1 GLU 72 HG3 -0.53 -0.01 -0.09 -0.04 2.34 1.68 3djsA1 ILE 73 H -0.05 0.72 0.35 -0.55 8.25 8.72 3djsA1 ILE 73 HA -0.02 0.23 0.84 -0.75 4.18 4.48 3djsA1 ILE 73 HB -0.10 -0.05 0.18 -0.04 1.89 1.88 3djsA1 ILE 73 HG12 -0.05 0.02 -0.19 -0.04 1.49 1.23 3djsA1 ILE 73 HG13 -0.04 -0.01 -0.32 -0.04 1.21 0.80 3djsA1 ILE 73 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.57 3djsA1 ILE 73 HD13 -0.07 0.00 -0.15 -0.04 0.88 0.62 3djsA1 ASP 74 H 0.02 0.77 0.24 -0.55 8.40 8.88 3djsA1 ASP 74 HA 0.09 0.09 0.58 -0.75 4.63 4.64 3djsA1 ASP 74 HB2 0.08 0.06 0.09 -0.04 2.71 2.91 3djsA1 ASP 74 HB3 0.05 -0.04 0.31 -0.04 2.70 2.98 3djsA1 THR 75 H 0.07 0.33 0.24 -0.55 8.28 8.37 3djsA1 THR 75 HA -0.02 0.07 0.26 -0.75 4.39 3.95 3djsA1 THR 75 HB 0.27 0.03 -0.07 -0.04 4.32 4.51 3djsA1 THR 75 HG23 -0.09 0.04 -0.11 -0.04 1.22 1.01 3djsA1 LYS 76 H 0.13 0.22 -0.15 -0.55 8.42 8.07 3djsA1 LYS 76 HA 0.27 0.11 0.29 -0.75 4.32 4.23 3djsA1 LYS 76 HB2 0.09 0.19 0.18 -0.04 1.87 2.29 3djsA1 LYS 76 HB3 0.08 -0.04 0.16 -0.04 1.79 1.94 3djsA1 LYS 76 HG2 0.07 -0.05 -0.15 -0.04 1.46 1.28 3djsA1 LYS 76 HG3 0.09 0.03 0.05 -0.04 1.46 1.58 3djsA1 LYS 76 HD2 -0.01 0.09 -0.05 -0.04 1.69 1.69 3djsA1 LYS 76 HD3 0.01 -0.05 0.03 -0.04 1.68 1.64 3djsA1 LYS 76 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 3djsA1 LYS 76 HE3 -0.01 0.07 -0.03 -0.04 2.99 2.98 3djsA1 SER 77 H 0.09 0.09 -0.18 -0.55 8.46 7.92 3djsA1 SER 77 HA 0.06 0.07 0.41 -0.75 4.49 4.28 3djsA1 SER 77 HB2 0.05 0.04 0.06 -0.04 3.95 4.07 3djsA1 SER 77 HB3 0.04 0.04 0.02 -0.04 3.93 3.98 3djsA1 TYR 78 H 0.09 0.23 -0.33 -0.55 8.29 7.73 3djsA1 TYR 78 HA -0.14 0.09 0.48 -0.75 4.56 4.23 3djsA1 TYR 78 HB2 -0.23 -0.02 0.05 -0.04 3.06 2.82 3djsA1 TYR 78 HB3 -0.46 0.13 0.13 -0.04 2.98 2.74 3djsA1 TYR 78 HD2 -1.09 0.06 -0.14 -0.04 7.15 5.93 3djsA1 TYR 78 HE2 -0.76 -0.02 -0.05 -0.04 6.85 5.98 3djsA1 TRP 79 H 0.10 0.51 -0.06 -0.55 7.97 7.96 3djsA1 TRP 79 HA -0.12 -0.01 0.34 -0.75 4.62 4.08 3djsA1 TRP 79 HB2 0.06 0.14 0.14 -0.04 3.23 3.53 3djsA1 TRP 79 HB3 0.04 -0.02 -0.08 -0.04 3.23 3.13 3djsA1 TRP 79 HD1 0.13 0.04 -0.15 -0.04 7.22 7.20 3djsA1 TRP 79 HE1 0.17 -0.01 -0.17 -0.04 10.20 10.14 3djsA1 TRP 79 HE3 0.01 0.04 -0.02 -0.04 7.59 7.57 3djsA1 TRP 79 HZ2 0.16 -0.06 -0.60 -0.04 7.44 6.89 3djsA1 TRP 79 HZ3 0.10 0.02 -0.04 -0.04 7.13 7.17 3djsA1 TRP 79 HH2 0.17 -0.14 -0.02 -0.04 7.19 7.16 3djsA1 LYS 80 H 0.15 0.49 -0.10 -0.55 8.42 8.41 3djsA1 LYS 80 HA 0.10 0.19 0.31 -0.75 4.32 4.16 3djsA1 LYS 80 HB2 0.06 0.00 0.16 -0.04 1.87 2.06 3djsA1 LYS 80 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.73 3djsA1 LYS 80 HG2 0.07 0.02 0.03 -0.04 1.46 1.53 3djsA1 LYS 80 HG3 0.10 0.10 0.10 -0.04 1.46 1.72 3djsA1 LYS 80 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 3djsA1 LYS 80 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.58 3djsA1 LYS 80 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 3djsA1 LYS 80 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 3djsA1 ALA 81 H -0.03 0.45 -0.30 -0.55 8.40 7.97 3djsA1 ALA 81 HA -0.02 0.01 0.40 -0.75 4.34 3.97 3djsA1 ALA 81 HB3 -0.08 0.02 0.12 -0.04 1.41 1.42 3djsA1 LEU 82 H -0.06 0.35 -0.47 -0.55 8.37 7.64 3djsA1 LEU 82 HA -0.04 0.12 0.76 -0.75 4.35 4.44 3djsA1 LEU 82 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 3djsA1 LEU 82 HB3 0.05 -0.08 0.16 -0.04 1.64 1.73 3djsA1 LEU 82 HG -0.37 0.05 -0.07 -0.04 1.64 1.21 3djsA1 LEU 82 HD13 -0.45 -0.03 -0.04 -0.04 0.93 0.37 3djsA1 LEU 82 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.80 3djsA1 GLY 83 H 0.03 0.48 -0.35 -0.55 8.43 8.04 3djsA1 GLY 83 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 3djsA1 GLY 83 HA3 0.04 0.04 0.48 -0.51 4.01 4.06 3djsA1 ILE 84 H 0.13 0.52 -0.10 -0.55 8.25 8.25 3djsA1 ILE 84 HA 0.06 0.09 0.57 -0.75 4.18 4.14 3djsA1 ILE 84 HB 0.30 0.04 -0.00 -0.04 1.89 2.18 3djsA1 ILE 84 HG12 0.03 -0.04 -0.07 -0.04 1.49 1.37 3djsA1 ILE 84 HG13 0.09 0.08 -0.31 -0.04 1.21 1.04 3djsA1 ILE 84 HG23 -0.14 -0.04 -0.27 -0.04 0.93 0.44 3djsA1 ILE 84 HD13 0.23 -0.02 -0.05 -0.04 0.88 1.01 3djsA1 SER 85 H 0.04 0.16 0.09 -0.55 8.46 8.21 3djsA1 SER 85 HA 0.05 0.19 0.82 -0.75 4.49 4.80 3djsA1 SER 85 HB2 0.04 -0.05 0.17 -0.04 3.95 4.07 3djsA1 SER 85 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 3djsA1 PRO 86 HA -0.26 0.08 0.47 -0.51 4.44 4.23 3djsA1 PRO 86 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.26 3djsA1 PRO 86 HB3 -0.31 -0.06 0.03 -0.04 2.02 1.64 3djsA1 PRO 86 HG2 0.10 0.12 -0.10 -0.04 2.03 2.10 3djsA1 PRO 86 HG3 0.36 -0.00 0.06 -0.04 2.03 2.41 3djsA1 PRO 86 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 3djsA1 PRO 86 HD3 0.15 0.36 0.16 -0.04 3.65 4.28 3djsA1 PHE 87 H -0.38 0.54 0.31 -0.55 8.34 8.26 3djsA1 PHE 87 HA -0.48 0.11 0.47 -0.75 4.62 3.96 3djsA1 PHE 87 HB2 -1.47 -0.02 0.16 -0.04 3.15 1.79 3djsA1 PHE 87 HB3 -0.76 -0.04 0.22 -0.04 3.06 2.44 3djsA1 PHE 87 HD2 -0.82 -0.01 -0.04 -0.04 7.28 6.38 3djsA1 PHE 87 HE2 -0.09 -0.02 -0.00 -0.04 7.38 7.23 3djsA1 PHE 87 HZ -0.06 -0.02 0.00 -0.04 7.32 7.21 3djsA1 HIS 88 H 0.02 0.08 0.03 -0.55 8.41 8.00 3djsA1 HIS 88 HA -0.20 0.10 0.41 -0.75 4.63 4.18 3djsA1 HIS 88 HB2 0.14 -0.04 -0.05 -0.04 3.26 3.27 3djsA1 HIS 88 HB3 0.07 0.10 0.06 -0.04 3.20 3.39 3djsA1 HIS 88 HD2 0.26 0.01 0.01 -0.04 6.97 7.20 3djsA1 HIS 88 HE1 0.15 0.02 -0.44 -0.04 7.75 7.44 3djsA1 GLU 89 H -0.13 0.13 0.19 -0.55 8.60 8.25 3djsA1 GLU 89 HA -0.06 0.14 0.59 -0.75 4.29 4.21 3djsA1 GLU 89 HB2 -0.40 -0.03 0.14 -0.04 2.09 1.76 3djsA1 GLU 89 HB3 -0.21 -0.02 -0.02 -0.04 1.99 1.70 3djsA1 GLU 89 HG2 -0.17 0.05 0.07 -0.04 2.34 2.24 3djsA1 GLU 89 HG3 -0.13 -0.00 0.03 -0.04 2.34 2.19 3djsA1 HIS 90 H -0.20 0.32 0.10 -0.55 8.41 8.08 3djsA1 HIS 90 HA 0.00 -0.18 0.47 -0.75 4.63 4.17 3djsA1 HIS 90 HB2 -0.03 0.15 0.10 -0.04 3.26 3.44 3djsA1 HIS 90 HB3 -0.00 0.08 0.09 -0.04 3.20 3.32 3djsA1 HIS 90 HD2 -0.04 -0.05 -0.49 -0.04 6.97 6.34 3djsA1 HIS 90 HE1 -0.05 0.03 -0.10 -0.04 7.75 7.60 3djsA1 ALA 91 H -0.01 0.60 0.33 -0.55 8.40 8.77 3djsA1 ALA 91 HA -0.34 0.16 0.84 -0.75 4.34 4.25 3djsA1 ALA 91 HB3 -0.69 0.01 0.05 -0.04 1.41 0.74 3djsA1 GLU 92 H 0.06 0.20 0.11 -0.55 8.60 8.43 3djsA1 GLU 92 HA -0.03 0.32 1.11 -0.75 4.29 4.93 3djsA1 GLU 92 HB2 0.07 -0.01 0.06 -0.04 2.09 2.17 3djsA1 GLU 92 HB3 -0.04 0.03 -0.10 -0.04 1.99 1.83 3djsA1 GLU 92 HG2 -0.21 0.03 -0.10 -0.04 2.34 2.01 3djsA1 GLU 92 HG3 0.05 -0.10 -0.28 -0.04 2.34 1.96 3djsA1 VAL 93 H 0.03 0.63 0.29 -0.55 8.24 8.63 3djsA1 VAL 93 HA 0.11 0.17 0.91 -0.75 4.13 4.56 3djsA1 VAL 93 HB 0.14 -0.05 0.12 -0.04 2.12 2.29 3djsA1 VAL 93 HG13 0.13 0.01 -0.16 -0.04 0.97 0.90 3djsA1 VAL 93 HG23 0.05 0.01 -0.26 -0.04 0.95 0.71 3djsA1 VAL 94 H 0.14 0.24 0.13 -0.55 8.24 8.21 3djsA1 VAL 94 HA 0.03 0.37 1.16 -0.75 4.13 4.94 3djsA1 VAL 94 HB 0.09 -0.02 0.07 -0.04 2.12 2.22 3djsA1 VAL 94 HG13 0.16 0.01 -0.15 -0.04 0.97 0.95 3djsA1 VAL 94 HG23 -0.08 -0.02 -0.20 -0.04 0.95 0.61 3djsA1 PHE 95 H -0.20 0.65 0.34 -0.55 8.34 8.58 3djsA1 PHE 95 HA 0.06 0.08 0.78 -0.75 4.62 4.79 3djsA1 PHE 95 HB2 0.02 0.09 0.01 -0.04 3.15 3.23 3djsA1 PHE 95 HB3 0.04 0.04 -0.23 -0.04 3.06 2.86 3djsA1 PHE 95 HD2 -0.09 0.03 -0.48 -0.04 7.28 6.70 3djsA1 PHE 95 HE2 -0.26 0.00 -0.18 -0.04 7.38 6.90 3djsA1 PHE 95 HZ -0.12 0.01 -0.15 -0.04 7.32 7.02 3djsA1 THR 96 H 0.15 0.14 0.18 -0.55 8.28 8.20 3djsA1 THR 96 HA 0.01 0.22 0.97 -0.75 4.39 4.84 3djsA1 THR 96 HB 0.09 -0.03 0.13 -0.04 4.32 4.46 3djsA1 THR 96 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 3djsA1 ALA 97 H 0.03 0.78 0.39 -0.55 8.40 9.05 3djsA1 ALA 97 HA -0.00 0.14 0.98 -0.75 4.34 4.70 3djsA1 ALA 97 HB3 -0.41 0.04 -0.06 -0.04 1.41 0.94 3djsA1 ASN 98 H 0.23 0.17 0.12 -0.55 8.53 8.50 3djsA1 ASN 98 HA 0.06 0.32 0.30 -0.75 4.76 4.69 3djsA1 ASN 98 HB2 -0.16 0.09 -0.25 -0.04 2.88 2.52 3djsA1 ASN 98 HB3 -0.07 -0.05 -0.08 -0.04 2.79 2.54 3djsA1 ASN 98 HD21 -2.38 -0.01 -0.16 -0.04 7.03 4.44 3djsA1 ASN 98 HD22 -0.82 0.20 -0.59 -0.04 7.74 6.49 3djsA1 ASP 99 H 0.06 0.07 -0.29 -0.55 8.40 7.69 3djsA1 ASP 99 HA 0.00 0.13 0.36 -0.75 4.63 4.36 3djsA1 ASP 99 HB2 0.02 0.01 0.05 -0.04 2.71 2.75 3djsA1 ASP 99 HB3 0.03 -0.01 -0.09 -0.04 2.70 2.58 3djsA1 SER 100 H 0.04 0.08 -0.30 -0.55 8.46 7.73 3djsA1 SER 100 HA 0.01 0.21 0.85 -0.75 4.49 4.81 3djsA1 SER 100 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 3djsA1 SER 100 HB3 0.01 0.01 0.11 -0.04 3.93 4.03 3djsA1 GLY 101 H 0.01 0.30 -0.41 -0.55 8.43 7.78 3djsA1 GLY 101 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 3djsA1 GLY 101 HA3 0.01 0.21 0.80 -0.51 4.01 4.52 3djsA1 PRO 102 HA 0.02 0.04 0.45 -0.51 4.44 4.45 3djsA1 PRO 102 HB2 0.04 0.00 0.01 -0.04 2.28 2.29 3djsA1 PRO 102 HB3 0.06 0.08 0.09 -0.04 2.02 2.21 3djsA1 PRO 102 HG2 0.02 0.01 0.08 -0.04 2.03 2.11 3djsA1 PRO 102 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 3djsA1 PRO 102 HD2 0.01 0.13 0.19 -0.04 3.68 3.96 3djsA1 PRO 102 HD3 0.01 0.08 0.21 -0.04 3.65 3.91 3djsA1 ARG 103 H 0.12 0.19 0.28 -0.55 8.46 8.50 3djsA1 ARG 103 HA -0.07 0.22 0.84 -0.75 4.34 4.57 3djsA1 ARG 103 HB2 -0.43 -0.12 -0.01 -0.04 1.90 1.29 3djsA1 ARG 103 HB3 -0.44 0.08 0.06 -0.04 1.80 1.46 3djsA1 ARG 103 HG2 0.00 0.11 -0.47 -0.04 1.67 1.27 3djsA1 ARG 103 HG3 -0.06 -0.11 -0.13 -0.04 1.67 1.34 3djsA1 ARG 103 HD2 -0.11 -0.02 -0.26 -0.04 3.22 2.79 3djsA1 ARG 103 HD3 -0.05 0.26 0.02 -0.04 3.22 3.41 3djsA1 ARG 104 H -0.17 0.59 0.36 -0.55 8.46 8.69 3djsA1 ARG 104 HA 0.08 0.27 1.02 -0.75 4.34 4.96 3djsA1 ARG 104 HB2 -0.07 -0.09 0.13 -0.04 1.90 1.84 3djsA1 ARG 104 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 3djsA1 ARG 104 HG2 0.03 0.04 -0.05 -0.04 1.67 1.65 3djsA1 ARG 104 HG3 -0.01 -0.02 -0.09 -0.04 1.67 1.52 3djsA1 ARG 104 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.08 3djsA1 ARG 104 HD3 -0.02 -0.06 -0.07 -0.04 3.22 3.03 3djsA1 TYR 105 H 0.18 0.81 0.34 -0.55 8.29 9.08 3djsA1 TYR 105 HA -0.03 0.24 1.06 -0.75 4.56 5.09 3djsA1 TYR 105 HB2 0.03 0.02 0.18 -0.04 3.06 3.25 3djsA1 TYR 105 HB3 -0.13 -0.04 -0.06 -0.04 2.98 2.71 3djsA1 TYR 105 HD2 0.16 0.11 -0.06 -0.04 7.15 7.32 3djsA1 TYR 105 HE2 0.06 0.02 -0.02 -0.04 6.85 6.87 3djsA1 THR 106 H 0.00 0.66 0.32 -0.55 8.28 8.71 3djsA1 THR 106 HA -0.01 0.24 0.95 -0.75 4.39 4.82 3djsA1 THR 106 HB -0.02 -0.06 0.15 -0.04 4.32 4.35 3djsA1 THR 106 HG23 -0.02 -0.02 -0.26 -0.04 1.22 0.89 3djsA1 ILE 107 H -0.03 0.71 0.28 -0.55 8.25 8.66 3djsA1 ILE 107 HA -0.07 0.20 0.87 -0.75 4.18 4.43 3djsA1 ILE 107 HB -0.03 -0.05 0.19 -0.04 1.89 1.96 3djsA1 ILE 107 HG12 -0.09 0.06 -0.10 -0.04 1.49 1.32 3djsA1 ILE 107 HG13 -0.10 -0.03 -0.09 -0.04 1.21 0.95 3djsA1 ILE 107 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3djsA1 ILE 107 HD13 -0.44 0.01 -0.19 -0.04 0.88 0.22 3djsA1 ALA 108 H -0.02 0.70 0.37 -0.55 8.40 8.90 3djsA1 ALA 108 HA -0.02 0.29 1.04 -0.75 4.34 4.90 3djsA1 ALA 108 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 3djsA1 ALA 109 H -0.02 0.70 0.47 -0.55 8.40 9.01 3djsA1 ALA 109 HA 0.04 0.31 1.07 -0.75 4.34 5.01 3djsA1 ALA 109 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.35 3djsA1 LEU 110 H 0.09 0.67 0.33 -0.55 8.37 8.91 3djsA1 LEU 110 HA 0.05 0.16 0.99 -0.75 4.35 4.79 3djsA1 LEU 110 HB2 0.05 0.02 -0.05 -0.04 1.64 1.61 3djsA1 LEU 110 HB3 0.08 -0.06 0.16 -0.04 1.64 1.77 3djsA1 LEU 110 HG 0.10 -0.01 -0.33 -0.04 1.64 1.37 3djsA1 LEU 110 HD13 0.06 0.02 -0.16 -0.04 0.93 0.80 3djsA1 LEU 110 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 3djsA1 LEU 111 H 0.12 0.62 0.36 -0.55 8.37 8.92 3djsA1 LEU 111 HA 0.31 0.16 0.67 -0.75 4.35 4.74 3djsA1 LEU 111 HB2 0.14 -0.04 0.18 -0.04 1.64 1.88 3djsA1 LEU 111 HB3 0.53 0.05 -0.02 -0.04 1.64 2.16 3djsA1 LEU 111 HG -0.07 0.09 -0.05 -0.04 1.64 1.56 3djsA1 LEU 111 HD13 -0.37 -0.01 -0.10 -0.04 0.93 0.40 3djsA1 LEU 111 HD23 0.05 -0.01 -0.23 -0.04 0.89 0.66 3djsA1 SER 112 H 0.34 0.81 0.48 -0.55 8.46 9.54 3djsA1 SER 112 HA 0.22 0.09 0.64 -0.75 4.49 4.68 3djsA1 SER 112 HB2 0.11 -0.01 0.08 -0.04 3.95 4.09 3djsA1 SER 112 HB3 0.03 0.01 0.12 -0.04 3.93 4.04 3djsA1 PRO 113 HA -1.12 0.08 0.49 -0.51 4.44 3.38 3djsA1 PRO 113 HB2 -0.06 0.03 0.06 -0.04 2.28 2.26 3djsA1 PRO 113 HB3 -0.40 0.08 0.00 -0.04 2.02 1.66 3djsA1 PRO 113 HG2 -0.37 0.09 0.05 -0.04 2.03 1.77 3djsA1 PRO 113 HG3 -1.42 0.06 0.02 -0.04 2.03 0.65 3djsA1 PRO 113 HD2 -0.21 0.12 0.19 -0.04 3.68 3.74 3djsA1 PRO 113 HD3 -0.49 0.09 0.17 -0.04 3.65 3.39 3djsA1 TYR 114 H 0.09 0.11 -0.18 -0.55 8.29 7.77 3djsA1 TYR 114 HA 0.00 0.11 0.93 -0.75 4.56 4.85 3djsA1 TYR 114 HB2 -0.11 -0.01 0.05 -0.04 3.06 2.95 3djsA1 TYR 114 HB3 -0.20 0.03 0.19 -0.04 2.98 2.95 3djsA1 TYR 114 HD2 -0.28 -0.08 -0.11 -0.04 7.15 6.64 3djsA1 TYR 114 HE2 -0.04 0.05 -0.02 -0.04 6.85 6.81 3djsA1 SER 115 H 0.20 0.40 -0.23 -0.55 8.46 8.29 3djsA1 SER 115 HA 0.19 0.14 0.74 -0.75 4.49 4.80 3djsA1 SER 115 HB2 0.06 0.13 -0.24 -0.04 3.95 3.86 3djsA1 SER 115 HB3 0.08 -0.10 -0.11 -0.04 3.93 3.76 3djsA1 TYR 116 H -0.27 0.30 0.24 -0.55 8.29 8.01 3djsA1 TYR 116 HA 0.08 0.26 0.51 -0.75 4.56 4.66 3djsA1 TYR 116 HB2 0.03 0.05 0.11 -0.04 3.06 3.21 3djsA1 TYR 116 HB3 0.07 0.01 0.11 -0.04 2.98 3.12 3djsA1 TYR 116 HD2 -0.25 0.01 -0.31 -0.04 7.15 6.56 3djsA1 TYR 116 HE2 -0.51 0.03 -0.02 -0.04 6.85 6.31 3djsA1 SER 117 H 0.18 0.48 0.36 -0.55 8.46 8.94 3djsA1 SER 117 HA 0.01 0.18 0.90 -0.75 4.49 4.83 3djsA1 SER 117 HB2 0.02 0.05 0.11 -0.04 3.95 4.09 3djsA1 SER 117 HB3 0.03 0.00 -0.07 -0.04 3.93 3.85 3djsA1 THR 118 H 0.07 0.27 0.22 -0.55 8.28 8.29 3djsA1 THR 118 HA 0.07 0.33 1.07 -0.75 4.39 5.10 3djsA1 THR 118 HB 0.15 -0.05 -0.08 -0.04 4.32 4.30 3djsA1 THR 118 HG23 0.10 -0.01 -0.01 -0.04 1.22 1.26 3djsA1 THR 119 H 0.01 0.64 0.37 -0.55 8.28 8.76 3djsA1 THR 119 HA 0.01 0.17 0.96 -0.75 4.39 4.77 3djsA1 THR 119 HB 0.00 -0.04 -0.01 -0.04 4.32 4.23 3djsA1 THR 119 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 3djsA1 ALA 120 H -0.01 0.22 0.20 -0.55 8.40 8.26 3djsA1 ALA 120 HA -0.05 0.36 1.14 -0.75 4.34 5.04 3djsA1 ALA 120 HB3 -0.07 -0.00 -0.01 -0.04 1.41 1.28 3djsA1 VAL 121 H -0.03 0.63 0.33 -0.55 8.24 8.63 3djsA1 VAL 121 HA -0.03 0.16 0.91 -0.75 4.13 4.42 3djsA1 VAL 121 HB -0.03 -0.03 0.15 -0.04 2.12 2.18 3djsA1 VAL 121 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.75 3djsA1 VAL 121 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 3djsA1 VAL 122 H -0.05 0.23 0.11 -0.55 8.24 7.97 3djsA1 VAL 122 HA -0.27 0.35 1.04 -0.75 4.13 4.50 3djsA1 VAL 122 HB -0.07 -0.02 0.11 -0.04 2.12 2.09 3djsA1 VAL 122 HG13 -0.39 0.01 -0.12 -0.04 0.97 0.43 3djsA1 VAL 122 HG23 0.04 -0.01 -0.18 -0.04 0.95 0.77 3djsA1 THR 123 H -0.20 0.64 0.31 -0.55 8.28 8.48 3djsA1 THR 123 HA -0.08 0.18 0.98 -0.75 4.39 4.73 3djsA1 THR 123 HB -0.05 0.01 -0.02 -0.04 4.32 4.21 3djsA1 THR 123 HG23 -0.05 -0.01 -0.24 -0.04 1.22 0.88 3djsA1 ASN 124 H -0.05 0.17 0.10 -0.55 8.53 8.21 3djsA1 ASN 124 HA -0.05 0.24 0.98 -0.75 4.76 5.18 3djsA1 ASN 124 HB2 -0.04 -0.03 0.02 -0.04 2.88 2.78 3djsA1 ASN 124 HB3 -0.03 -0.05 0.20 -0.04 2.79 2.87 3djsA1 ASN 124 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 3djsA1 ASN 124 HD22 -0.01 -0.07 -0.00 -0.04 7.74 7.61 3djsA1 PRO 125 HA -0.02 0.07 -0.07 -0.51 4.44 3.92 3djsA1 PRO 125 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 3djsA1 PRO 125 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.96 3djsA1 PRO 125 HG2 0.00 0.05 -0.01 -0.04 2.03 2.03 3djsA1 PRO 125 HG3 0.01 0.04 -0.06 -0.04 2.03 1.97 3djsA1 PRO 125 HD2 -0.02 0.25 0.16 -0.04 3.68 4.03 3djsA1 PRO 125 HD3 -0.03 0.14 0.08 -0.04 3.65 3.79