============================================================================= 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. TYR 3 0.840 67.336 12.358 15.670 -99.200 -91.000 TYR 10 0.840 49.683 24.464 18.264 -99.200 -91.000 HIS 16 0.900 49.410 32.483 15.326 -99.200 -91.000 PHE 17 1.000 51.076 24.743 12.519 -99.200 -91.000 HIS 36 0.900 57.890 30.032 2.553 -99.200 -91.000 TYR 50 0.840 73.663 25.908 14.522 -99.200 -91.000 TYR 59 0.840 71.150 27.177 8.949 -99.200 -91.000 TYR 68 0.840 68.934 37.589 11.939 -99.200 -91.000 PHE 79 1.000 67.453 30.707 18.416 -99.200 -91.000 HIS 87 0.900 54.623 16.246 29.705 -99.200 -91.000 TYR 88 0.840 52.880 23.410 25.905 -99.200 -91.000 TYR 91 0.840 63.165 25.342 20.471 -99.200 -91.000 HIS 96 0.900 71.796 38.496 22.390 -99.200 -91.000 TRP 101 1.040 67.083 39.145 25.409 -99.200 -91.000 TRP6 101 1.020 68.223 40.423 23.794 -99.200 -91.000 PHE 102 1.000 62.381 32.079 27.775 -99.200 -91.000 HIS 118 0.900 57.154 37.177 31.638 -99.200 -91.000 TYR 119 0.840 61.643 29.765 31.944 -99.200 -91.000 PHE 126 1.000 57.499 28.387 19.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1djsB1 GLY 6 HA2 0.00 -0.13 0.19 -0.51 4.01 3.57 1djsB1 GLY 6 HA3 0.02 0.03 0.11 -0.51 4.01 3.66 1djsB1 ASN 7 H -0.00 -0.00 0.07 -0.55 8.53 8.05 1djsB1 ASN 7 HA 0.07 0.05 0.46 -0.75 4.76 4.59 1djsB1 ASN 7 HB2 -0.01 0.04 0.14 -0.04 2.88 3.00 1djsB1 ASN 7 HB3 -0.09 -0.04 0.04 -0.04 2.79 2.66 1djsB1 ASN 7 HD21 -0.08 0.01 0.03 -0.04 7.03 6.96 1djsB1 ASN 7 HD22 -0.11 0.01 0.02 -0.04 7.74 7.62 1djsB1 TYR 8 H 0.28 0.05 0.14 -0.55 8.29 8.22 1djsB1 TYR 8 HA 0.04 0.21 0.39 -0.75 4.56 4.44 1djsB1 TYR 8 HB2 0.04 0.04 0.01 -0.04 3.06 3.11 1djsB1 TYR 8 HB3 0.04 -0.01 0.10 -0.04 2.98 3.06 1djsB1 TYR 8 HD2 0.03 0.04 -0.10 -0.04 7.15 7.09 1djsB1 TYR 8 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 1djsB1 LYS 9 H -0.94 -0.05 -0.18 -0.55 8.42 6.70 1djsB1 LYS 9 HA -0.41 0.02 0.31 -0.75 4.32 3.48 1djsB1 LYS 9 HB2 -0.39 -0.07 0.05 -0.04 1.87 1.43 1djsB1 LYS 9 HB3 -0.20 0.03 -0.08 -0.04 1.79 1.49 1djsB1 LYS 9 HG2 -0.17 0.02 -0.01 -0.04 1.46 1.26 1djsB1 LYS 9 HG3 -0.69 -0.02 0.04 -0.04 1.46 0.74 1djsB1 LYS 9 HD2 -0.14 -0.01 0.01 -0.04 1.69 1.51 1djsB1 LYS 9 HD3 -0.24 -0.02 0.01 -0.04 1.68 1.39 1djsB1 LYS 9 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.85 1djsB1 LYS 9 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 1djsB1 LYS 10 H -0.12 -0.01 -0.10 -0.55 8.42 7.63 1djsB1 LYS 10 HA -0.04 0.04 0.60 -0.75 4.32 4.16 1djsB1 LYS 10 HB2 -0.05 -0.02 0.04 -0.04 1.87 1.79 1djsB1 LYS 10 HB3 -0.04 0.13 0.05 -0.04 1.79 1.90 1djsB1 LYS 10 HG2 -0.04 0.01 0.06 -0.04 1.46 1.45 1djsB1 LYS 10 HG3 -0.07 -0.10 0.02 -0.04 1.46 1.27 1djsB1 LYS 10 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 1djsB1 LYS 10 HD3 -0.04 0.00 0.03 -0.04 1.68 1.64 1djsB1 LYS 10 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 1djsB1 LYS 10 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.89 1djsB1 PRO 11 HA -0.00 0.21 0.45 -0.51 4.44 4.59 1djsB1 PRO 11 HB2 -0.03 -0.06 -0.07 -0.04 2.28 2.08 1djsB1 PRO 11 HB3 -0.02 -0.03 -0.17 -0.04 2.02 1.76 1djsB1 PRO 11 HG2 -0.03 -0.02 0.05 -0.04 2.03 1.99 1djsB1 PRO 11 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 1djsB1 PRO 11 HD2 -0.03 0.02 0.20 -0.04 3.68 3.83 1djsB1 PRO 11 HD3 -0.03 0.10 0.25 -0.04 3.65 3.93 1djsB1 LYS 12 H 0.00 0.70 0.42 -0.55 8.42 8.99 1djsB1 LYS 12 HA -0.01 0.05 0.84 -0.75 4.32 4.45 1djsB1 LYS 12 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 1djsB1 LYS 12 HB3 0.02 0.01 -0.05 -0.04 1.79 1.73 1djsB1 LYS 12 HG2 0.04 0.19 -0.11 -0.04 1.46 1.53 1djsB1 LYS 12 HG3 0.04 -0.00 0.07 -0.04 1.46 1.52 1djsB1 LYS 12 HD2 0.08 -0.05 -0.12 -0.04 1.69 1.55 1djsB1 LYS 12 HD3 0.08 -0.01 -0.07 -0.04 1.68 1.65 1djsB1 LYS 12 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.99 1djsB1 LYS 12 HE3 0.13 -0.08 -0.07 -0.04 2.99 2.92 1djsB1 LEU 13 H 0.02 0.96 0.35 -0.55 8.37 9.15 1djsB1 LEU 13 HA 0.02 0.27 0.92 -0.75 4.35 4.81 1djsB1 LEU 13 HB2 0.06 -0.02 0.06 -0.04 1.64 1.69 1djsB1 LEU 13 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1djsB1 LEU 13 HG -0.12 0.05 -0.39 -0.04 1.64 1.14 1djsB1 LEU 13 HD13 -0.67 0.02 -0.03 -0.04 0.93 0.21 1djsB1 LEU 13 HD23 -0.16 -0.02 -0.30 -0.04 0.89 0.36 1djsB1 LEU 14 H 0.19 0.23 0.16 -0.55 8.37 8.40 1djsB1 LEU 14 HA 0.28 0.23 0.87 -0.75 4.35 4.97 1djsB1 LEU 14 HB2 0.04 -0.05 0.16 -0.04 1.64 1.75 1djsB1 LEU 14 HB3 0.15 -0.01 -0.05 -0.04 1.64 1.69 1djsB1 LEU 14 HG -0.01 0.04 -0.25 -0.04 1.64 1.37 1djsB1 LEU 14 HD13 -0.46 -0.01 -0.12 -0.04 0.93 0.30 1djsB1 LEU 14 HD23 0.15 0.03 -0.14 -0.04 0.89 0.90 1djsB1 TYR 15 H 0.46 0.64 0.07 -0.55 8.29 8.91 1djsB1 TYR 15 HA 0.11 0.16 0.60 -0.75 4.56 4.67 1djsB1 TYR 15 HB2 0.28 -0.00 -0.08 -0.04 3.06 3.22 1djsB1 TYR 15 HB3 0.17 0.14 0.16 -0.04 2.98 3.41 1djsB1 TYR 15 HD2 -0.20 -0.04 -0.24 -0.04 7.15 6.63 1djsB1 TYR 15 HE2 -0.10 0.03 -0.11 -0.04 6.85 6.63 1djsB1 CYS 16 H -0.29 0.70 0.25 -0.55 8.50 8.62 1djsB1 CYS 16 HA -0.76 0.26 0.70 -0.75 4.58 4.03 1djsB1 CYS 16 HB2 -0.28 0.09 0.07 -0.04 2.97 2.80 1djsB1 CYS 16 HB3 -0.29 -0.28 0.14 -0.04 2.97 2.50 1djsB1 SER 17 H -0.34 0.95 0.39 -0.55 8.46 8.91 1djsB1 SER 17 HA -0.05 0.05 0.27 -0.75 4.49 4.01 1djsB1 SER 17 HB2 -0.40 0.17 0.21 -0.04 3.95 3.89 1djsB1 SER 17 HB3 -0.28 -0.04 -0.01 -0.04 3.93 3.55 1djsB1 ASN 18 H -0.28 0.16 -0.29 -0.55 8.53 7.58 1djsB1 ASN 18 HA -0.14 0.00 0.36 -0.75 4.76 4.24 1djsB1 ASN 18 HB2 -0.19 0.05 -0.18 -0.04 2.88 2.52 1djsB1 ASN 18 HB3 -0.13 0.01 -0.02 -0.04 2.79 2.61 1djsB1 ASN 18 HD21 -0.08 -0.12 0.06 -0.04 7.03 6.85 1djsB1 ASN 18 HD22 -0.10 0.39 0.14 -0.04 7.74 8.12 1djsB1 GLY 19 H -0.09 0.07 -0.10 -0.55 8.43 7.77 1djsB1 GLY 19 HA2 -0.10 0.21 0.81 -0.51 4.01 4.43 1djsB1 GLY 19 HA3 -0.01 0.04 0.25 -0.51 4.01 3.78 1djsB1 GLY 20 H -0.38 0.25 -0.18 -0.55 8.43 7.57 1djsB1 GLY 20 HA2 -1.12 0.11 0.22 -0.51 4.01 2.70 1djsB1 GLY 20 HA3 -0.32 0.08 0.52 -0.51 4.01 3.78 1djsB1 HIS 21 H -0.35 0.02 -0.00 -0.55 8.41 7.53 1djsB1 HIS 21 HA -0.36 0.29 0.82 -0.75 4.63 4.63 1djsB1 HIS 21 HB2 -0.16 -0.07 -0.09 -0.04 3.26 2.90 1djsB1 HIS 21 HB3 -0.08 -0.01 -0.26 -0.04 3.20 2.81 1djsB1 HIS 21 HD2 -0.04 -0.16 -0.59 -0.04 6.97 6.13 1djsB1 HIS 21 HE1 -0.08 0.27 -0.29 -0.04 7.75 7.61 1djsB1 PHE 22 H -0.05 0.76 0.29 -0.55 8.34 8.78 1djsB1 PHE 22 HA 0.15 0.33 0.72 -0.75 4.62 5.07 1djsB1 PHE 22 HB2 0.09 -0.07 0.04 -0.04 3.15 3.17 1djsB1 PHE 22 HB3 0.10 0.03 0.00 -0.04 3.06 3.15 1djsB1 PHE 22 HD2 0.14 -0.02 -0.32 -0.04 7.28 7.04 1djsB1 PHE 22 HE2 0.13 0.03 -0.16 -0.04 7.38 7.34 1djsB1 PHE 22 HZ 0.10 -0.02 -0.05 -0.04 7.32 7.31 1djsB1 LEU 23 H 0.27 0.52 0.35 -0.55 8.37 8.96 1djsB1 LEU 23 HA 0.11 0.09 0.50 -0.75 4.35 4.30 1djsB1 LEU 23 HB2 0.13 0.03 0.11 -0.04 1.64 1.87 1djsB1 LEU 23 HB3 0.02 -0.05 0.17 -0.04 1.64 1.73 1djsB1 LEU 23 HG -0.07 0.01 -0.19 -0.04 1.64 1.35 1djsB1 LEU 23 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.85 1djsB1 LEU 23 HD23 -0.36 -0.01 -0.10 -0.04 0.89 0.38 1djsB1 ARG 24 H 0.05 0.66 0.35 -0.55 8.46 8.97 1djsB1 ARG 24 HA 0.07 0.32 0.99 -0.75 4.34 4.97 1djsB1 ARG 24 HB2 0.11 0.04 -0.27 -0.04 1.90 1.74 1djsB1 ARG 24 HB3 0.05 -0.10 -0.22 -0.04 1.80 1.49 1djsB1 ARG 24 HG2 0.05 -0.06 -0.53 -0.04 1.67 1.09 1djsB1 ARG 24 HG3 0.12 0.06 -0.32 -0.04 1.67 1.50 1djsB1 ARG 24 HD2 0.12 -0.07 -0.18 -0.04 3.22 3.05 1djsB1 ARG 24 HD3 0.12 -0.01 -0.20 -0.04 3.22 3.09 1djsB1 ILE 25 H 0.05 0.56 0.12 -0.55 8.25 8.43 1djsB1 ILE 25 HA -0.01 0.19 0.93 -0.75 4.18 4.54 1djsB1 ILE 25 HB 0.00 -0.04 0.09 -0.04 1.89 1.90 1djsB1 ILE 25 HG12 -0.04 0.01 -0.27 -0.04 1.49 1.15 1djsB1 ILE 25 HG13 -0.02 0.01 -0.25 -0.04 1.21 0.91 1djsB1 ILE 25 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.69 1djsB1 ILE 25 HD13 -0.04 -0.01 -0.23 -0.04 0.88 0.56 1djsB1 LEU 26 H -0.04 0.59 0.16 -0.55 8.37 8.53 1djsB1 LEU 26 HA -0.35 0.11 0.58 -0.75 4.35 3.95 1djsB1 LEU 26 HB2 -0.06 0.05 0.10 -0.04 1.64 1.69 1djsB1 LEU 26 HB3 -0.12 -0.09 0.05 -0.04 1.64 1.45 1djsB1 LEU 26 HG -0.04 -0.01 -0.19 -0.04 1.64 1.36 1djsB1 LEU 26 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 1djsB1 LEU 26 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.74 1djsB1 PRO 27 HA -0.09 0.14 0.36 -0.51 4.44 4.34 1djsB1 PRO 27 HB2 -0.07 0.00 0.05 -0.04 2.28 2.22 1djsB1 PRO 27 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1djsB1 PRO 27 HG2 -0.14 0.03 0.08 -0.04 2.03 1.95 1djsB1 PRO 27 HG3 -0.29 0.08 0.08 -0.04 2.03 1.86 1djsB1 PRO 27 HD2 -0.29 0.06 0.19 -0.04 3.68 3.60 1djsB1 PRO 27 HD3 -1.13 0.16 0.22 -0.04 3.65 2.86 1djsB1 ASP 28 H -0.06 0.03 -0.31 -0.55 8.40 7.50 1djsB1 ASP 28 HA -0.01 0.20 0.62 -0.75 4.63 4.69 1djsB1 ASP 28 HB2 -0.01 0.04 0.14 -0.04 2.71 2.85 1djsB1 ASP 28 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.66 1djsB1 GLY 29 H -0.02 0.61 -0.30 -0.55 8.43 8.18 1djsB1 GLY 29 HA2 0.04 0.06 0.30 -0.51 4.01 3.91 1djsB1 GLY 29 HA3 0.06 0.16 0.64 -0.51 4.01 4.35 1djsB1 THR 30 H 0.00 -0.03 -0.13 -0.55 8.28 7.57 1djsB1 THR 30 HA 0.05 0.22 0.78 -0.75 4.39 4.68 1djsB1 THR 30 HB 0.01 0.07 0.05 -0.04 4.32 4.41 1djsB1 THR 30 HG23 0.02 0.03 -0.09 -0.04 1.22 1.13 1djsB1 VAL 31 H 0.03 0.28 0.22 -0.55 8.24 8.22 1djsB1 VAL 31 HA -0.00 0.30 1.06 -0.75 4.13 4.73 1djsB1 VAL 31 HB 0.02 0.00 0.07 -0.04 2.12 2.16 1djsB1 VAL 31 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.82 1djsB1 VAL 31 HG23 -0.00 -0.01 -0.31 -0.04 0.95 0.59 1djsB1 ASP 32 H 0.00 0.55 0.28 -0.55 8.40 8.68 1djsB1 ASP 32 HA -0.03 0.03 0.68 -0.75 4.63 4.55 1djsB1 ASP 32 HB2 -0.05 0.16 0.31 -0.04 2.71 3.09 1djsB1 ASP 32 HB3 -0.02 -0.03 -0.20 -0.04 2.70 2.41 1djsB1 GLY 33 H -0.09 0.55 0.33 -0.55 8.43 8.68 1djsB1 GLY 33 HA2 0.06 0.36 0.85 -0.51 4.01 4.76 1djsB1 GLY 33 HA3 -0.10 -0.06 0.18 -0.51 4.01 3.53 1djsB1 THR 34 H 0.19 0.57 0.24 -0.55 8.28 8.73 1djsB1 THR 34 HA 0.20 0.22 0.85 -0.75 4.39 4.91 1djsB1 THR 34 HB 0.11 0.06 0.00 -0.04 4.32 4.45 1djsB1 THR 34 HG23 0.20 0.04 -0.10 -0.04 1.22 1.32 1djsB1 ARG 35 H 0.12 0.13 0.16 -0.55 8.46 8.31 1djsB1 ARG 35 HA -0.12 0.29 0.79 -0.75 4.34 4.55 1djsB1 ARG 35 HB2 -0.01 -0.07 0.10 -0.04 1.90 1.88 1djsB1 ARG 35 HB3 -0.04 0.01 0.11 -0.04 1.80 1.85 1djsB1 ARG 35 HG2 -0.43 0.30 -0.10 -0.04 1.67 1.40 1djsB1 ARG 35 HG3 -0.33 -0.09 -0.12 -0.04 1.67 1.09 1djsB1 ARG 35 HD2 -0.11 -0.09 0.00 -0.04 3.22 2.98 1djsB1 ARG 35 HD3 -0.14 -0.01 0.04 -0.04 3.22 3.07 1djsB1 ASP 36 H 0.15 -0.02 -0.02 -0.55 8.40 7.96 1djsB1 ASP 36 HA 0.12 0.07 0.47 -0.75 4.63 4.54 1djsB1 ASP 36 HB2 0.08 0.05 0.11 -0.04 2.71 2.91 1djsB1 ASP 36 HB3 0.10 -0.00 0.14 -0.04 2.70 2.90 1djsB1 ARG 37 H 0.15 0.18 0.26 -0.55 8.46 8.50 1djsB1 ARG 37 HA -0.21 0.17 0.39 -0.75 4.34 3.94 1djsB1 ARG 37 HB2 0.22 0.09 0.12 -0.04 1.90 2.28 1djsB1 ARG 37 HB3 0.03 -0.07 0.08 -0.04 1.80 1.80 1djsB1 ARG 37 HG2 -0.13 0.01 0.05 -0.04 1.67 1.56 1djsB1 ARG 37 HG3 -0.47 0.03 0.10 -0.04 1.67 1.28 1djsB1 ARG 37 HD2 0.14 -0.01 -0.02 -0.04 3.22 3.29 1djsB1 ARG 37 HD3 0.01 -0.10 -0.03 -0.04 3.22 3.06 1djsB1 SER 38 H 0.02 -0.04 -0.24 -0.55 8.46 7.66 1djsB1 SER 38 HA -0.04 0.25 0.67 -0.75 4.49 4.61 1djsB1 SER 38 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 1djsB1 SER 38 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 1djsB1 ASP 39 H 0.02 0.19 -0.40 -0.55 8.40 7.66 1djsB1 ASP 39 HA 0.01 -0.02 0.38 -0.75 4.63 4.25 1djsB1 ASP 39 HB2 0.07 0.01 0.07 -0.04 2.71 2.82 1djsB1 ASP 39 HB3 0.05 0.11 -0.00 -0.04 2.70 2.81 1djsB1 GLN 40 H -0.11 0.11 0.18 -0.55 8.47 8.11 1djsB1 GLN 40 HA -0.14 0.18 0.40 -0.75 4.36 4.05 1djsB1 GLN 40 HB2 -0.27 0.01 0.16 -0.04 2.15 2.01 1djsB1 GLN 40 HB3 -0.14 0.07 0.13 -0.04 2.02 2.03 1djsB1 GLN 40 HG2 -0.19 -0.09 0.16 -0.04 2.40 2.24 1djsB1 GLN 40 HG3 -0.85 0.01 -0.06 -0.04 2.39 1.45 1djsB1 GLN 40 HE21 -0.04 0.00 0.02 -0.04 6.97 6.91 1djsB1 GLN 40 HE22 -0.08 0.03 0.05 -0.04 7.69 7.65 1djsB1 HIS 41 H -0.02 0.06 -0.41 -0.55 8.41 7.49 1djsB1 HIS 41 HA -0.01 0.19 0.86 -0.75 4.63 4.92 1djsB1 HIS 41 HB2 0.01 -0.05 -0.06 -0.04 3.26 3.12 1djsB1 HIS 41 HB3 0.00 0.21 0.04 -0.04 3.20 3.41 1djsB1 HIS 41 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.88 1djsB1 HIS 41 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1djsB1 ILE 42 H -0.01 0.24 -0.31 -0.55 8.25 7.62 1djsB1 ILE 42 HA 0.05 0.32 0.84 -0.75 4.18 4.63 1djsB1 ILE 42 HB 0.03 -0.01 0.05 -0.04 1.89 1.92 1djsB1 ILE 42 HG12 -0.05 0.26 -0.04 -0.04 1.49 1.62 1djsB1 ILE 42 HG13 -0.13 -0.00 -0.27 -0.04 1.21 0.77 1djsB1 ILE 42 HG23 0.14 -0.02 -0.27 -0.04 0.93 0.74 1djsB1 ILE 42 HD13 -0.32 0.05 -0.05 -0.04 0.88 0.52 1djsB1 GLN 43 H -0.04 0.06 -0.18 -0.55 8.47 7.76 1djsB1 GLN 43 HA -0.05 0.19 0.54 -0.75 4.36 4.29 1djsB1 GLN 43 HB2 -0.05 -0.09 0.14 -0.04 2.15 2.10 1djsB1 GLN 43 HB3 -0.05 0.02 -0.00 -0.04 2.02 1.95 1djsB1 GLN 43 HG2 -0.08 0.09 -0.14 -0.04 2.40 2.23 1djsB1 GLN 43 HG3 -0.08 -0.04 -0.02 -0.04 2.39 2.22 1djsB1 GLN 43 HE21 -0.06 -0.05 -0.04 -0.04 6.97 6.78 1djsB1 GLN 43 HE22 -0.08 0.12 -0.08 -0.04 7.69 7.61 1djsB1 LEU 44 H -0.02 0.68 0.34 -0.55 8.37 8.83 1djsB1 LEU 44 HA -0.03 0.20 1.10 -0.75 4.35 4.86 1djsB1 LEU 44 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 1djsB1 LEU 44 HB3 -0.04 -0.05 -0.22 -0.04 1.64 1.28 1djsB1 LEU 44 HG -0.01 0.24 -0.26 -0.04 1.64 1.56 1djsB1 LEU 44 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.71 1djsB1 LEU 44 HD23 -0.04 -0.00 -0.38 -0.04 0.89 0.43 1djsB1 GLN 45 H -0.02 0.88 0.37 -0.55 8.47 9.16 1djsB1 GLN 45 HA 0.02 0.18 0.92 -0.75 4.36 4.73 1djsB1 GLN 45 HB2 -0.00 -0.07 0.03 -0.04 2.15 2.07 1djsB1 GLN 45 HB3 0.00 -0.04 0.11 -0.04 2.02 2.04 1djsB1 GLN 45 HG2 0.03 -0.10 -0.05 -0.04 2.40 2.24 1djsB1 GLN 45 HG3 0.06 0.15 -0.26 -0.04 2.39 2.29 1djsB1 GLN 45 HE21 0.04 0.48 0.01 -0.04 6.97 7.46 1djsB1 GLN 45 HE22 0.09 0.25 0.14 -0.04 7.69 8.13 1djsB1 LEU 46 H 0.07 0.26 0.18 -0.55 8.37 8.34 1djsB1 LEU 46 HA 0.10 0.30 1.01 -0.75 4.35 5.01 1djsB1 LEU 46 HB2 0.11 0.05 0.12 -0.04 1.64 1.88 1djsB1 LEU 46 HB3 0.12 -0.03 0.08 -0.04 1.64 1.77 1djsB1 LEU 46 HG 0.03 0.03 -0.02 -0.04 1.64 1.64 1djsB1 LEU 46 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.64 1djsB1 LEU 46 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 1djsB1 SER 47 H 0.18 0.50 0.42 -0.55 8.46 9.01 1djsB1 SER 47 HA 0.13 0.14 0.47 -0.75 4.49 4.47 1djsB1 SER 47 HB2 0.11 -0.03 0.07 -0.04 3.95 4.06 1djsB1 SER 47 HB3 0.11 0.12 0.01 -0.04 3.93 4.14 1djsB1 ALA 48 H 0.09 0.26 0.16 -0.55 8.40 8.37 1djsB1 ALA 48 HA 0.15 0.13 0.94 -0.75 4.34 4.81 1djsB1 ALA 48 HB3 0.04 0.04 -0.05 -0.04 1.41 1.39 1djsB1 GLU 49 H 0.14 0.19 0.20 -0.55 8.60 8.59 1djsB1 GLU 49 HA 0.05 0.15 0.77 -0.75 4.29 4.52 1djsB1 GLU 49 HB2 0.16 -0.01 0.09 -0.04 2.09 2.29 1djsB1 GLU 49 HB3 0.06 -0.00 -0.03 -0.04 1.99 1.97 1djsB1 GLU 49 HG2 0.03 0.00 0.04 -0.04 2.34 2.38 1djsB1 GLU 49 HG3 0.06 0.00 -0.05 -0.04 2.34 2.31 1djsB1 SER 50 H 0.03 0.23 0.18 -0.55 8.46 8.36 1djsB1 SER 50 HA 0.00 0.13 0.50 -0.75 4.49 4.37 1djsB1 SER 50 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.01 1djsB1 SER 50 HB3 0.00 0.14 -0.10 -0.04 3.93 3.93 1djsB1 VAL 51 H -0.01 0.13 0.12 -0.55 8.24 7.93 1djsB1 VAL 51 HA -0.01 -0.01 0.43 -0.75 4.13 3.79 1djsB1 VAL 51 HB -0.01 -0.00 0.17 -0.04 2.12 2.24 1djsB1 VAL 51 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1djsB1 VAL 51 HG23 -0.01 0.01 0.07 -0.04 0.95 0.97 1djsB1 GLY 52 H -0.00 0.11 0.20 -0.55 8.43 8.19 1djsB1 GLY 52 HA2 0.01 0.05 0.42 -0.51 4.01 3.97 1djsB1 GLY 52 HA3 -0.00 0.06 0.40 -0.51 4.01 3.95 1djsB1 GLU 53 H -0.00 0.47 -0.25 -0.55 8.60 8.27 1djsB1 GLU 53 HA -0.01 0.27 1.08 -0.75 4.29 4.88 1djsB1 GLU 53 HB2 -0.06 -0.14 0.05 -0.04 2.09 1.90 1djsB1 GLU 53 HB3 -0.10 -0.01 -0.05 -0.04 1.99 1.80 1djsB1 GLU 53 HG2 -0.04 0.04 -0.25 -0.04 2.34 2.05 1djsB1 GLU 53 HG3 -0.03 0.13 -0.21 -0.04 2.34 2.20 1djsB1 VAL 54 H 0.04 0.60 0.33 -0.55 8.24 8.65 1djsB1 VAL 54 HA 0.06 0.23 1.25 -0.75 4.13 4.92 1djsB1 VAL 54 HB 0.13 0.12 0.03 -0.04 2.12 2.35 1djsB1 VAL 54 HG13 0.11 -0.03 -0.21 -0.04 0.97 0.80 1djsB1 VAL 54 HG23 0.24 0.01 -0.09 -0.04 0.95 1.07 1djsB1 TYR 55 H 0.26 0.67 0.44 -0.55 8.29 9.10 1djsB1 TYR 55 HA 0.14 0.33 1.02 -0.75 4.56 5.29 1djsB1 TYR 55 HB2 0.13 -0.04 0.05 -0.04 3.06 3.16 1djsB1 TYR 55 HB3 0.20 0.01 0.03 -0.04 2.98 3.19 1djsB1 TYR 55 HD2 -0.06 0.01 -0.09 -0.04 7.15 6.97 1djsB1 TYR 55 HE2 -0.09 -0.04 -0.19 -0.04 6.85 6.49 1djsB1 ILE 56 H 0.25 0.25 0.17 -0.55 8.25 8.38 1djsB1 ILE 56 HA 0.05 0.21 0.87 -0.75 4.18 4.56 1djsB1 ILE 56 HB -0.11 -0.05 0.18 -0.04 1.89 1.87 1djsB1 ILE 56 HG12 -0.15 0.06 -0.16 -0.04 1.49 1.19 1djsB1 ILE 56 HG13 -0.03 -0.04 -0.38 -0.04 1.21 0.72 1djsB1 ILE 56 HG23 -0.17 0.00 -0.19 -0.04 0.93 0.53 1djsB1 ILE 56 HD13 -0.72 -0.00 -0.12 -0.04 0.88 -0.00 1djsB1 LYS 57 H 0.04 0.83 0.20 -0.55 8.42 8.94 1djsB1 LYS 57 HA -0.12 0.28 1.26 -0.75 4.32 4.98 1djsB1 LYS 57 HB2 -0.35 -0.07 -0.20 -0.04 1.87 1.21 1djsB1 LYS 57 HB3 -0.09 0.04 -0.01 -0.04 1.79 1.69 1djsB1 LYS 57 HG2 -0.25 -0.02 -0.61 -0.04 1.46 0.54 1djsB1 LYS 57 HG3 -0.72 0.12 -0.51 -0.04 1.46 0.31 1djsB1 LYS 57 HD2 -0.34 0.04 -0.17 -0.04 1.69 1.18 1djsB1 LYS 57 HD3 -0.56 -0.04 -0.17 -0.04 1.68 0.87 1djsB1 LYS 57 HE2 -0.07 0.01 -0.15 -0.04 2.99 2.74 1djsB1 LYS 57 HE3 -0.10 -0.03 -0.22 -0.04 2.99 2.60 1djsB1 SER 58 H -0.14 0.71 0.21 -0.55 8.46 8.69 1djsB1 SER 58 HA -0.04 0.23 0.61 -0.75 4.49 4.54 1djsB1 SER 58 HB2 -0.02 0.09 0.05 -0.04 3.95 4.03 1djsB1 SER 58 HB3 -0.05 -0.04 0.15 -0.04 3.93 3.96 1djsB1 THR 59 H -0.04 0.61 0.34 -0.55 8.28 8.64 1djsB1 THR 59 HA -0.05 0.07 0.20 -0.75 4.39 3.86 1djsB1 THR 59 HB -0.04 -0.01 0.07 -0.04 4.32 4.30 1djsB1 THR 59 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 1djsB1 GLU 60 H -0.02 0.10 -0.14 -0.55 8.60 7.99 1djsB1 GLU 60 HA -0.04 0.09 0.46 -0.75 4.29 4.05 1djsB1 GLU 60 HB2 -0.11 0.22 0.22 -0.04 2.09 2.38 1djsB1 GLU 60 HB3 0.06 -0.06 0.08 -0.04 1.99 2.02 1djsB1 GLU 60 HG2 -0.48 -0.09 -0.09 -0.04 2.34 1.64 1djsB1 GLU 60 HG3 -0.01 -0.01 -0.14 -0.04 2.34 2.15 1djsB1 THR 61 H 0.03 0.09 -0.13 -0.55 8.28 7.72 1djsB1 THR 61 HA 0.02 0.29 1.06 -0.75 4.39 5.00 1djsB1 THR 61 HB 0.02 0.03 0.15 -0.04 4.32 4.49 1djsB1 THR 61 HG23 0.14 -0.02 -0.13 -0.04 1.22 1.17 1djsB1 GLY 62 H -0.05 0.36 -0.12 -0.55 8.43 8.07 1djsB1 GLY 62 HA2 -0.14 0.03 0.24 -0.51 4.01 3.63 1djsB1 GLY 62 HA3 -0.07 0.02 0.27 -0.51 4.01 3.72 1djsB1 GLN 63 H -0.07 -0.04 -0.45 -0.55 8.47 7.36 1djsB1 GLN 63 HA -0.04 0.27 0.63 -0.75 4.36 4.47 1djsB1 GLN 63 HB2 -0.01 -0.07 -0.14 -0.04 2.15 1.89 1djsB1 GLN 63 HB3 0.04 0.00 -0.29 -0.04 2.02 1.73 1djsB1 GLN 63 HG2 0.01 0.07 -0.15 -0.04 2.40 2.29 1djsB1 GLN 63 HG3 -0.01 -0.10 -0.17 -0.04 2.39 2.07 1djsB1 GLN 63 HE21 -0.03 0.27 -0.18 -0.04 6.97 7.00 1djsB1 GLN 63 HE22 -0.01 -0.09 -0.22 -0.04 7.69 7.32 1djsB1 TYR 64 H 0.16 0.73 0.31 -0.55 8.29 8.95 1djsB1 TYR 64 HA 0.03 0.19 0.85 -0.75 4.56 4.88 1djsB1 TYR 64 HB2 0.05 -0.03 -0.01 -0.04 3.06 3.03 1djsB1 TYR 64 HB3 0.12 0.04 0.08 -0.04 2.98 3.17 1djsB1 TYR 64 HD2 0.07 0.02 -0.26 -0.04 7.15 6.94 1djsB1 TYR 64 HE2 -0.03 0.02 -0.12 -0.04 6.85 6.69 1djsB1 LEU 65 H 0.14 0.39 0.34 -0.55 8.37 8.69 1djsB1 LEU 65 HA -0.05 0.13 0.71 -0.75 4.35 4.39 1djsB1 LEU 65 HB2 -0.11 0.02 0.08 -0.04 1.64 1.59 1djsB1 LEU 65 HB3 -0.11 -0.05 0.17 -0.04 1.64 1.61 1djsB1 LEU 65 HG -0.17 0.06 -0.04 -0.04 1.64 1.45 1djsB1 LEU 65 HD13 -0.12 0.00 -0.07 -0.04 0.93 0.71 1djsB1 LEU 65 HD23 -0.63 -0.02 -0.07 -0.04 0.89 0.13 1djsB1 ALA 66 H -0.19 0.49 0.29 -0.55 8.40 8.44 1djsB1 ALA 66 HA 0.10 0.40 0.63 -0.75 4.34 4.71 1djsB1 ALA 66 HB3 -0.59 -0.03 -0.20 -0.04 1.41 0.55 1djsB1 ASP 68 HA 0.33 -0.04 0.26 -0.75 4.63 4.43 1djsB1 ASP 68 HB2 0.10 -0.10 0.15 -0.04 2.71 2.82 1djsB1 ASP 68 HB3 0.12 0.10 0.04 -0.04 2.70 2.93 1djsB1 THR 69 H 0.19 0.15 0.13 -0.55 8.28 8.20 1djsB1 THR 69 HA 0.21 0.12 0.41 -0.75 4.39 4.38 1djsB1 THR 69 HB 0.12 0.05 0.14 -0.04 4.32 4.59 1djsB1 THR 69 HG23 0.18 0.00 0.06 -0.04 1.22 1.43 1djsB1 ASP 70 H 0.12 0.04 -0.42 -0.55 8.40 7.60 1djsB1 ASP 70 HA 0.02 0.21 0.82 -0.75 4.63 4.93 1djsB1 ASP 70 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 1djsB1 ASP 70 HB3 -0.04 0.03 0.13 -0.04 2.70 2.78 1djsB1 GLY 71 H 0.17 0.61 -0.12 -0.55 8.43 8.53 1djsB1 GLY 71 HA2 -0.03 0.11 0.31 -0.51 4.01 3.90 1djsB1 GLY 71 HA3 -0.82 -0.03 0.50 -0.51 4.01 3.14 1djsB1 LEU 72 H 0.08 -0.04 -0.09 -0.55 8.37 7.78 1djsB1 LEU 72 HA 0.03 0.13 0.92 -0.75 4.35 4.68 1djsB1 LEU 72 HB2 0.06 -0.14 0.03 -0.04 1.64 1.55 1djsB1 LEU 72 HB3 0.09 0.09 -0.06 -0.04 1.64 1.72 1djsB1 LEU 72 HG -0.04 0.04 -0.21 -0.04 1.64 1.39 1djsB1 LEU 72 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1djsB1 LEU 72 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1djsB1 LEU 73 H 0.07 0.12 0.24 -0.55 8.37 8.26 1djsB1 LEU 73 HA 0.12 0.39 0.88 -0.75 4.35 4.99 1djsB1 LEU 73 HB2 0.04 -0.06 0.24 -0.04 1.64 1.82 1djsB1 LEU 73 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 1djsB1 LEU 73 HG 0.06 0.08 0.10 -0.04 1.64 1.84 1djsB1 LEU 73 HD13 -0.00 -0.04 0.08 -0.04 0.93 0.92 1djsB1 LEU 73 HD23 0.08 0.01 -0.06 -0.04 0.89 0.88 1djsB1 TYR 74 H -0.12 0.59 0.35 -0.55 8.29 8.56 1djsB1 TYR 74 HA 0.03 0.13 0.74 -0.75 4.56 4.71 1djsB1 TYR 74 HB2 0.04 0.09 0.11 -0.04 3.06 3.26 1djsB1 TYR 74 HB3 0.04 -0.02 -0.20 -0.04 2.98 2.77 1djsB1 TYR 74 HD2 0.07 0.24 -0.45 -0.04 7.15 6.97 1djsB1 TYR 74 HE2 0.09 -0.01 -0.17 -0.04 6.85 6.71 1djsB1 GLY 75 H 0.15 0.69 0.23 -0.55 8.43 8.96 1djsB1 GLY 75 HA2 -0.02 0.28 0.78 -0.51 4.01 4.54 1djsB1 GLY 75 HA3 0.04 -0.05 0.25 -0.51 4.01 3.74 1djsB1 SER 76 H 0.04 0.80 0.27 -0.55 8.46 9.02 1djsB1 SER 76 HA 0.25 0.16 0.97 -0.75 4.49 5.12 1djsB1 SER 76 HB2 0.32 -0.02 -0.04 -0.04 3.95 4.16 1djsB1 SER 76 HB3 0.08 0.06 -0.02 -0.04 3.93 4.02 1djsB1 GLN 77 H 0.14 0.11 0.16 -0.55 8.47 8.34 1djsB1 GLN 77 HA 0.11 0.19 0.43 -0.75 4.36 4.34 1djsB1 GLN 77 HB2 0.08 -0.06 0.06 -0.04 2.15 2.19 1djsB1 GLN 77 HB3 0.07 0.03 0.06 -0.04 2.02 2.14 1djsB1 GLN 77 HG2 0.08 -0.01 0.02 -0.04 2.40 2.45 1djsB1 GLN 77 HG3 0.05 -0.02 0.02 -0.04 2.39 2.40 1djsB1 GLN 77 HE21 0.03 0.07 -0.04 -0.04 6.97 6.98 1djsB1 GLN 77 HE22 0.05 -0.00 -0.06 -0.04 7.69 7.63 1djsB1 THR 78 H 0.13 0.08 -0.07 -0.55 8.28 7.87 1djsB1 THR 78 HA 0.09 0.29 0.80 -0.75 4.39 4.81 1djsB1 THR 78 HB -0.01 0.06 -0.03 -0.04 4.32 4.30 1djsB1 THR 78 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.07 1djsB1 PRO 79 HA -0.33 0.10 0.57 -0.51 4.44 4.28 1djsB1 PRO 79 HB2 -0.65 0.01 0.10 -0.04 2.28 1.70 1djsB1 PRO 79 HB3 -1.30 0.05 0.05 -0.04 2.02 0.78 1djsB1 PRO 79 HG2 -0.34 0.01 0.11 -0.04 2.03 1.76 1djsB1 PRO 79 HG3 -0.58 0.08 0.05 -0.04 2.03 1.54 1djsB1 PRO 79 HD2 -0.13 0.07 0.13 -0.04 3.68 3.71 1djsB1 PRO 79 HD3 -0.12 0.24 0.14 -0.04 3.65 3.87 1djsB1 ASN 80 H 0.01 0.21 0.15 -0.55 8.53 8.35 1djsB1 ASN 80 HA -0.00 0.28 0.84 -0.75 4.76 5.12 1djsB1 ASN 80 HB2 0.02 -0.13 0.16 -0.04 2.88 2.89 1djsB1 ASN 80 HB3 0.02 0.09 -0.04 -0.04 2.79 2.81 1djsB1 ASN 80 HD21 0.16 0.03 -0.00 -0.04 7.03 7.18 1djsB1 ASN 80 HD22 0.07 0.02 -0.04 -0.04 7.74 7.76 1djsB1 GLU 81 H -0.01 0.19 0.14 -0.55 8.60 8.38 1djsB1 GLU 81 HA -0.06 0.12 0.30 -0.75 4.29 3.90 1djsB1 GLU 81 HB2 -0.10 0.04 0.11 -0.04 2.09 2.10 1djsB1 GLU 81 HB3 -0.04 0.04 0.14 -0.04 1.99 2.08 1djsB1 GLU 81 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.34 1djsB1 GLU 81 HG3 -0.05 0.01 -0.14 -0.04 2.34 2.11 1djsB1 GLU 82 H -0.01 0.05 -0.37 -0.55 8.60 7.73 1djsB1 GLU 82 HA -0.15 0.11 0.72 -0.75 4.29 4.22 1djsB1 GLU 82 HB2 0.11 0.03 -0.00 -0.04 2.09 2.19 1djsB1 GLU 82 HB3 0.11 0.07 0.19 -0.04 1.99 2.32 1djsB1 GLU 82 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1djsB1 GLU 82 HG3 0.05 -0.08 0.01 -0.04 2.34 2.28 1djsB1 CYS 83 H -0.06 0.45 -0.23 -0.55 8.50 8.12 1djsB1 CYS 83 HA 0.09 0.46 0.85 -0.75 4.58 5.23 1djsB1 CYS 83 HB2 0.10 0.25 0.16 -0.04 2.97 3.44 1djsB1 CYS 83 HB3 0.25 -0.05 0.12 -0.04 2.97 3.26 1djsB1 LEU 84 H -0.34 0.14 -0.25 -0.55 8.37 7.37 1djsB1 LEU 84 HA -0.52 0.26 0.72 -0.75 4.35 4.05 1djsB1 LEU 84 HB2 -0.33 -0.02 0.00 -0.04 1.64 1.25 1djsB1 LEU 84 HB3 -0.31 -0.06 0.15 -0.04 1.64 1.39 1djsB1 LEU 84 HG -0.26 0.03 -0.15 -0.04 1.64 1.21 1djsB1 LEU 84 HD13 -0.67 0.03 -0.20 -0.04 0.93 0.06 1djsB1 LEU 84 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.63 1djsB1 PHE 85 H -0.02 0.61 0.32 -0.55 8.34 8.71 1djsB1 PHE 85 HA -0.04 0.15 0.90 -0.75 4.62 4.87 1djsB1 PHE 85 HB2 0.04 0.05 0.02 -0.04 3.15 3.22 1djsB1 PHE 85 HB3 0.16 -0.03 -0.17 -0.04 3.06 2.98 1djsB1 PHE 85 HD2 -0.01 0.07 -0.36 -0.04 7.28 6.94 1djsB1 PHE 85 HE2 -0.00 0.14 -0.25 -0.04 7.38 7.23 1djsB1 PHE 85 HZ -0.02 -0.05 -0.17 -0.04 7.32 7.03 1djsB1 LEU 86 H 0.04 0.80 0.27 -0.55 8.37 8.94 1djsB1 LEU 86 HA 0.00 0.19 0.88 -0.75 4.35 4.67 1djsB1 LEU 86 HB2 -0.03 -0.11 0.17 -0.04 1.64 1.63 1djsB1 LEU 86 HB3 -0.02 0.05 0.01 -0.04 1.64 1.64 1djsB1 LEU 86 HG -0.08 -0.02 -0.04 -0.04 1.64 1.46 1djsB1 LEU 86 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.75 1djsB1 LEU 86 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 1djsB1 GLU 87 H 0.02 0.58 0.30 -0.55 8.60 8.96 1djsB1 GLU 87 HA -0.29 0.23 0.88 -0.75 4.29 4.36 1djsB1 GLU 87 HB2 0.13 -0.03 -0.01 -0.04 2.09 2.14 1djsB1 GLU 87 HB3 0.02 -0.07 0.09 -0.04 1.99 1.99 1djsB1 GLU 87 HG2 -0.12 -0.01 -0.30 -0.04 2.34 1.87 1djsB1 GLU 87 HG3 -0.40 0.03 -0.06 -0.04 2.34 1.88 1djsB1 ARG 88 H -0.18 0.57 0.34 -0.55 8.46 8.64 1djsB1 ARG 88 HA -0.01 0.18 1.01 -0.75 4.34 4.77 1djsB1 ARG 88 HB2 0.06 0.02 0.07 -0.04 1.90 2.01 1djsB1 ARG 88 HB3 0.08 -0.02 -0.17 -0.04 1.80 1.64 1djsB1 ARG 88 HG2 0.04 0.00 -0.00 -0.04 1.67 1.67 1djsB1 ARG 88 HG3 0.03 0.03 -0.16 -0.04 1.67 1.53 1djsB1 ARG 88 HD2 0.20 -0.02 -0.08 -0.04 3.22 3.28 1djsB1 ARG 88 HD3 0.11 -0.01 -0.06 -0.04 3.22 3.22 1djsB1 LEU 89 H 0.02 0.19 0.11 -0.55 8.37 8.14 1djsB1 LEU 89 HA 0.04 0.24 0.90 -0.75 4.35 4.79 1djsB1 LEU 89 HB2 0.03 -0.05 0.14 -0.04 1.64 1.72 1djsB1 LEU 89 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.55 1djsB1 LEU 89 HG 0.06 0.09 -0.09 -0.04 1.64 1.66 1djsB1 LEU 89 HD13 0.03 -0.01 -0.21 -0.04 0.93 0.70 1djsB1 LEU 89 HD23 0.06 0.00 -0.06 -0.04 0.89 0.85 1djsB1 GLU 90 H 0.08 0.73 0.25 -0.55 8.60 9.11 1djsB1 GLU 90 HA 0.01 0.11 0.73 -0.75 4.29 4.39 1djsB1 GLU 90 HB2 0.06 -0.12 0.15 -0.04 2.09 2.14 1djsB1 GLU 90 HB3 0.02 0.01 0.08 -0.04 1.99 2.05 1djsB1 GLU 90 HG2 0.12 0.18 0.03 -0.04 2.34 2.63 1djsB1 GLU 90 HG3 0.13 0.02 -0.04 -0.04 2.34 2.40 1djsB1 GLU 91 H -0.06 0.24 0.09 -0.55 8.60 8.32 1djsB1 GLU 91 HA -0.20 0.09 0.27 -0.75 4.29 3.70 1djsB1 GLU 91 HB2 -0.18 0.05 0.08 -0.04 2.09 1.99 1djsB1 GLU 91 HB3 -0.07 0.04 0.12 -0.04 1.99 2.04 1djsB1 GLU 91 HG2 -0.04 0.02 0.03 -0.04 2.34 2.31 1djsB1 GLU 91 HG3 -0.05 -0.03 0.08 -0.04 2.34 2.29 1djsB1 ASN 92 H -0.15 0.14 -0.96 -0.55 8.53 7.01 1djsB1 ASN 92 HA -0.11 0.05 0.51 -0.75 4.76 4.45 1djsB1 ASN 92 HB2 0.03 0.00 0.10 -0.04 2.88 2.97 1djsB1 ASN 92 HB3 -0.02 -0.09 -0.00 -0.04 2.79 2.64 1djsB1 ASN 92 HD21 0.09 0.01 -0.04 -0.04 7.03 7.05 1djsB1 ASN 92 HD22 0.08 -0.01 -0.01 -0.04 7.74 7.76 1djsB1 HIS 93 H -0.18 0.50 0.28 -0.55 8.41 8.45 1djsB1 HIS 93 HA -0.00 -0.04 0.21 -0.75 4.63 4.05 1djsB1 HIS 93 HB2 -0.12 0.16 -0.13 -0.04 3.26 3.12 1djsB1 HIS 93 HB3 -0.09 -0.02 0.12 -0.04 3.20 3.16 1djsB1 HIS 93 HD2 -0.00 -0.05 -0.03 -0.04 6.97 6.84 1djsB1 HIS 93 HE1 -0.00 -0.10 0.02 -0.04 7.75 7.62 1djsB1 TYR 94 H 0.18 0.05 -0.03 -0.55 8.29 7.94 1djsB1 TYR 94 HA 0.12 0.31 1.02 -0.75 4.56 5.25 1djsB1 TYR 94 HB2 0.06 -0.12 0.01 -0.04 3.06 2.97 1djsB1 TYR 94 HB3 0.10 0.04 0.11 -0.04 2.98 3.20 1djsB1 TYR 94 HD2 0.08 0.01 -0.29 -0.04 7.15 6.90 1djsB1 TYR 94 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.79 1djsB1 ASN 95 H 0.31 0.79 0.41 -0.55 8.53 9.50 1djsB1 ASN 95 HA 0.08 0.26 1.14 -0.75 4.76 5.48 1djsB1 ASN 95 HB2 0.27 -0.01 0.03 -0.04 2.88 3.13 1djsB1 ASN 95 HB3 -0.19 0.01 0.00 -0.04 2.79 2.57 1djsB1 ASN 95 HD21 0.14 0.01 -0.07 -0.04 7.03 7.08 1djsB1 ASN 95 HD22 0.26 -0.03 -0.09 -0.04 7.74 7.85 1djsB1 THR 96 H -0.07 0.46 0.39 -0.55 8.28 8.51 1djsB1 THR 96 HA 0.28 0.39 0.99 -0.75 4.39 5.30 1djsB1 THR 96 HB 0.46 -0.01 0.03 -0.04 4.32 4.76 1djsB1 THR 96 HG23 0.25 0.04 -0.15 -0.04 1.22 1.32 1djsB1 TYR 97 H 0.33 0.29 0.16 -0.55 8.29 8.52 1djsB1 TYR 97 HA 0.09 0.36 0.94 -0.75 4.56 5.20 1djsB1 TYR 97 HB2 -0.15 -0.03 0.12 -0.04 3.06 2.95 1djsB1 TYR 97 HB3 -0.09 -0.01 -0.07 -0.04 2.98 2.77 1djsB1 TYR 97 HD2 -0.08 0.01 -0.22 -0.04 7.15 6.81 1djsB1 TYR 97 HE2 0.01 -0.00 -0.18 -0.04 6.85 6.63 1djsB1 ILE 98 H 0.09 0.56 0.20 -0.55 8.25 8.55 1djsB1 ILE 98 HA -0.07 0.26 0.83 -0.75 4.18 4.44 1djsB1 ILE 98 HB -0.10 -0.03 0.10 -0.04 1.89 1.83 1djsB1 ILE 98 HG12 -0.36 -0.08 -0.31 -0.04 1.49 0.69 1djsB1 ILE 98 HG13 -0.28 -0.01 -0.11 -0.04 1.21 0.77 1djsB1 ILE 98 HG23 -0.19 0.03 -0.25 -0.04 0.93 0.48 1djsB1 ILE 98 HD13 -1.53 0.01 -0.28 -0.04 0.88 -0.96 1djsB1 SER 99 H 0.14 0.66 0.20 -0.55 8.46 8.91 1djsB1 SER 99 HA -0.45 0.11 0.39 -0.75 4.49 3.79 1djsB1 SER 99 HB2 0.12 0.10 0.01 -0.04 3.95 4.15 1djsB1 SER 99 HB3 0.18 0.10 0.09 -0.04 3.93 4.27 1djsB1 LYS 100 H -0.42 0.80 0.43 -0.55 8.42 8.68 1djsB1 LYS 100 HA -0.17 0.07 0.40 -0.75 4.32 3.87 1djsB1 LYS 100 HB2 -0.22 0.06 -0.07 -0.04 1.87 1.59 1djsB1 LYS 100 HB3 -0.24 0.01 0.07 -0.04 1.79 1.59 1djsB1 LYS 100 HG2 -0.14 -0.05 0.04 -0.04 1.46 1.27 1djsB1 LYS 100 HG3 -0.12 0.01 -0.02 -0.04 1.46 1.28 1djsB1 LYS 100 HD2 -0.14 -0.00 -0.07 -0.04 1.69 1.43 1djsB1 LYS 100 HD3 -0.14 -0.01 -0.07 -0.04 1.68 1.42 1djsB1 LYS 100 HE2 -0.09 -0.02 -0.03 -0.04 2.99 2.81 1djsB1 LYS 100 HE3 -0.08 0.02 -0.05 -0.04 2.99 2.84 1djsB1 LYS 101 H -0.35 0.17 -0.00 -0.55 8.42 7.68 1djsB1 LYS 101 HA -0.30 0.07 0.43 -0.75 4.32 3.77 1djsB1 LYS 101 HB2 -0.34 0.11 0.05 -0.04 1.87 1.65 1djsB1 LYS 101 HB3 -0.71 -0.01 0.02 -0.04 1.79 1.05 1djsB1 LYS 101 HG2 -1.03 0.02 -0.26 -0.04 1.46 0.15 1djsB1 LYS 101 HG3 -0.32 -0.01 0.02 -0.04 1.46 1.11 1djsB1 LYS 101 HD2 -0.17 -0.05 -0.11 -0.04 1.69 1.32 1djsB1 LYS 101 HD3 -0.25 0.02 -0.10 -0.04 1.68 1.31 1djsB1 LYS 101 HE2 0.05 0.01 -0.04 -0.04 2.99 2.98 1djsB1 LYS 101 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.85 1djsB1 HIS 102 H -0.37 0.14 -0.47 -0.55 8.41 7.17 1djsB1 HIS 102 HA -0.41 0.17 0.80 -0.75 4.63 4.43 1djsB1 HIS 102 HB2 -0.55 0.02 0.07 -0.04 3.26 2.77 1djsB1 HIS 102 HB3 -1.46 -0.01 0.10 -0.04 3.20 1.79 1djsB1 HIS 102 HD2 0.18 0.06 -0.08 -0.04 6.97 7.08 1djsB1 HIS 102 HE1 -0.09 -0.02 -0.07 -0.04 7.75 7.53 1djsB1 ALA 103 H -0.20 0.37 -0.30 -0.55 8.40 7.72 1djsB1 ALA 103 HA -0.15 0.10 0.41 -0.75 4.34 3.94 1djsB1 ALA 103 HB3 -0.12 0.03 0.07 -0.04 1.41 1.35 1djsB1 GLU 104 H -0.15 0.12 -0.12 -0.55 8.60 7.90 1djsB1 GLU 104 HA -0.07 0.07 0.34 -0.75 4.29 3.87 1djsB1 GLU 104 HB2 -0.07 0.04 -0.04 -0.04 2.09 1.98 1djsB1 GLU 104 HB3 -0.08 0.01 0.08 -0.04 1.99 1.95 1djsB1 GLU 104 HG2 -0.20 -0.09 -0.10 -0.04 2.34 1.91 1djsB1 GLU 104 HG3 -0.12 0.04 -0.04 -0.04 2.34 2.18 1djsB1 LYS 105 H -0.26 0.11 -0.49 -0.55 8.42 7.22 1djsB1 LYS 105 HA -0.01 0.15 0.71 -0.75 4.32 4.42 1djsB1 LYS 105 HB2 -0.87 0.03 -0.04 -0.04 1.87 0.95 1djsB1 LYS 105 HB3 0.11 0.03 0.08 -0.04 1.79 1.97 1djsB1 LYS 105 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.38 1djsB1 LYS 105 HG3 -0.20 -0.11 -0.14 -0.04 1.46 0.97 1djsB1 LYS 105 HD2 -0.46 0.03 -0.02 -0.04 1.69 1.20 1djsB1 LYS 105 HD3 -0.15 -0.00 -0.02 -0.04 1.68 1.47 1djsB1 LYS 105 HE2 -0.31 -0.04 -0.02 -0.04 2.99 2.59 1djsB1 LYS 105 HE3 -0.87 -0.00 0.00 -0.04 2.99 2.08 1djsB1 ASN 106 H -0.10 0.50 -0.38 -0.55 8.53 8.00 1djsB1 ASN 106 HA -0.19 0.01 0.26 -0.75 4.76 4.09 1djsB1 ASN 106 HB2 0.14 0.15 -0.67 -0.04 2.88 2.47 1djsB1 ASN 106 HB3 0.19 -0.07 0.20 -0.04 2.79 3.07 1djsB1 ASN 106 HD21 0.09 -0.05 -0.05 -0.04 7.03 6.98 1djsB1 ASN 106 HD22 0.08 0.04 -0.17 -0.04 7.74 7.65 1djsB1 TRP 107 H 0.06 0.27 -0.11 -0.55 7.97 7.64 1djsB1 TRP 107 HA 0.06 0.24 0.55 -0.75 4.62 4.71 1djsB1 TRP 107 HB2 0.07 -0.08 0.10 -0.04 3.23 3.28 1djsB1 TRP 107 HB3 0.07 -0.02 0.01 -0.04 3.23 3.25 1djsB1 TRP 107 HD1 0.03 0.32 -0.50 -0.04 7.22 7.02 1djsB1 TRP 107 HE1 -0.01 0.03 -0.08 -0.04 10.20 10.11 1djsB1 TRP 107 HE3 0.01 0.01 -0.00 -0.04 7.59 7.56 1djsB1 TRP 107 HZ2 -0.10 0.00 -0.03 -0.04 7.44 7.27 1djsB1 TRP 107 HZ3 -0.47 0.04 -0.04 -0.04 7.13 6.62 1djsB1 TRP 107 HH2 -0.25 0.31 -0.02 -0.04 7.19 7.18 1djsB1 PHE 108 H 0.39 0.25 0.16 -0.55 8.34 8.59 1djsB1 PHE 108 HA 0.16 0.18 0.84 -0.75 4.62 5.04 1djsB1 PHE 108 HB2 0.03 -0.07 -0.04 -0.04 3.15 3.03 1djsB1 PHE 108 HB3 0.08 0.19 -0.09 -0.04 3.06 3.19 1djsB1 PHE 108 HD2 0.01 0.08 -0.09 -0.04 7.28 7.24 1djsB1 PHE 108 HE2 -0.25 -0.04 -0.10 -0.04 7.38 6.95 1djsB1 PHE 108 HZ -1.65 -0.05 -0.09 -0.04 7.32 5.48 1djsB1 VAL 109 H 0.28 0.60 0.33 -0.55 8.24 8.89 1djsB1 VAL 109 HA 0.10 0.06 0.55 -0.75 4.13 4.09 1djsB1 VAL 109 HB 0.00 -0.04 0.18 -0.04 2.12 2.22 1djsB1 VAL 109 HG13 -0.21 -0.01 -0.14 -0.04 0.97 0.57 1djsB1 VAL 109 HG23 -0.33 0.01 -0.04 -0.04 0.95 0.55 1djsB1 GLY 110 H 0.12 0.26 0.20 -0.55 8.43 8.46 1djsB1 GLY 110 HA2 0.25 0.35 0.54 -0.51 4.01 4.63 1djsB1 GLY 110 HA3 0.08 -0.05 0.06 -0.51 4.01 3.59 1djsB1 LEU 111 H -0.03 0.61 0.22 -0.55 8.37 8.62 1djsB1 LEU 111 HA -0.02 0.16 0.88 -0.75 4.35 4.62 1djsB1 LEU 111 HB2 -0.07 -0.05 0.03 -0.04 1.64 1.51 1djsB1 LEU 111 HB3 -0.10 0.03 -0.16 -0.04 1.64 1.36 1djsB1 LEU 111 HG 0.24 -0.02 -0.32 -0.04 1.64 1.51 1djsB1 LEU 111 HD13 0.04 0.01 -0.28 -0.04 0.93 0.66 1djsB1 LEU 111 HD23 0.02 0.08 -0.24 -0.04 0.89 0.70 1djsB1 LYS 112 H -0.07 0.61 0.09 -0.55 8.42 8.49 1djsB1 LYS 112 HA -0.07 0.07 0.49 -0.75 4.32 4.05 1djsB1 LYS 112 HB2 -0.07 -0.01 0.06 -0.04 1.87 1.80 1djsB1 LYS 112 HB3 -0.05 -0.09 0.10 -0.04 1.79 1.71 1djsB1 LYS 112 HG2 -0.05 -0.00 0.00 -0.04 1.46 1.37 1djsB1 LYS 112 HG3 -0.05 -0.01 -0.13 -0.04 1.46 1.22 1djsB1 LYS 112 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.63 1djsB1 LYS 112 HD3 -0.05 0.09 -0.16 -0.04 1.68 1.52 1djsB1 LYS 112 HE2 -0.04 -0.10 -0.01 -0.04 2.99 2.80 1djsB1 LYS 112 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1djsB1 LYS 113 H -0.05 0.17 0.13 -0.55 8.42 8.12 1djsB1 LYS 113 HA 0.01 0.07 0.22 -0.75 4.32 3.86 1djsB1 LYS 113 HB2 -0.02 -0.04 0.03 -0.04 1.87 1.80 1djsB1 LYS 113 HB3 -0.01 0.08 0.01 -0.04 1.79 1.83 1djsB1 LYS 113 HG2 -0.04 0.15 -0.06 -0.04 1.46 1.46 1djsB1 LYS 113 HG3 -0.05 -0.08 0.05 -0.04 1.46 1.35 1djsB1 LYS 113 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1djsB1 LYS 113 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1djsB1 LYS 113 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1djsB1 LYS 113 HE3 -0.02 0.05 0.02 -0.04 2.99 2.99 1djsB1 ASN 114 H -0.04 -0.01 -0.39 -0.55 8.53 7.54 1djsB1 ASN 114 HA 0.02 0.22 0.74 -0.75 4.76 4.99 1djsB1 ASN 114 HB2 -0.02 0.05 0.12 -0.04 2.88 2.98 1djsB1 ASN 114 HB3 -0.02 0.00 0.04 -0.04 2.79 2.77 1djsB1 ASN 114 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.96 1djsB1 ASN 114 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.70 1djsB1 GLY 115 H -0.25 0.50 -0.30 -0.55 8.43 7.83 1djsB1 GLY 115 HA2 -1.08 0.01 0.17 -0.51 4.01 2.60 1djsB1 GLY 115 HA3 -0.60 0.19 0.53 -0.51 4.01 3.63 1djsB1 SER 116 H -0.13 -0.05 -0.24 -0.55 8.46 7.49 1djsB1 SER 116 HA -0.08 0.16 0.87 -0.75 4.49 4.70 1djsB1 SER 116 HB2 -0.04 0.05 0.13 -0.04 3.95 4.05 1djsB1 SER 116 HB3 -0.05 0.03 0.02 -0.04 3.93 3.88 1djsB1 CYS 117 H -0.04 0.17 0.23 -0.55 8.50 8.32 1djsB1 CYS 117 HA -0.01 0.12 0.55 -0.75 4.58 4.49 1djsB1 CYS 117 HB2 -0.00 0.06 0.12 -0.04 2.97 3.10 1djsB1 CYS 117 HB3 -0.01 -0.04 0.26 -0.04 2.97 3.14 1djsB1 LYS 118 H 0.01 0.58 0.28 -0.55 8.42 8.74 1djsB1 LYS 118 HA -0.04 0.08 0.78 -0.75 4.32 4.39 1djsB1 LYS 118 HB2 0.00 -0.03 -0.16 -0.04 1.87 1.63 1djsB1 LYS 118 HB3 -0.02 0.15 -0.20 -0.04 1.79 1.68 1djsB1 LYS 118 HG2 -0.05 -0.00 -0.07 -0.04 1.46 1.29 1djsB1 LYS 118 HG3 -0.05 -0.12 -0.31 -0.04 1.46 0.93 1djsB1 LYS 118 HD2 -0.08 -0.08 -0.13 -0.04 1.69 1.35 1djsB1 LYS 118 HD3 -0.06 0.13 -0.23 -0.04 1.68 1.49 1djsB1 LYS 118 HE2 -0.07 0.18 0.03 -0.04 2.99 3.09 1djsB1 LYS 118 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 1djsB1 ARG 119 H -0.07 0.07 0.09 -0.55 8.46 8.00 1djsB1 ARG 119 HA -0.09 0.38 0.92 -0.75 4.34 4.79 1djsB1 ARG 119 HB2 -0.16 -0.13 0.05 -0.04 1.90 1.63 1djsB1 ARG 119 HB3 -0.21 0.13 0.05 -0.04 1.80 1.73 1djsB1 ARG 119 HG2 -0.06 0.05 -0.14 -0.04 1.67 1.48 1djsB1 ARG 119 HG3 -0.07 -0.05 -0.05 -0.04 1.67 1.46 1djsB1 ARG 119 HD2 -0.09 0.05 -0.06 -0.04 3.22 3.09 1djsB1 ARG 119 HD3 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1djsB1 GLY 120 H -0.27 0.51 0.29 -0.55 8.43 8.40 1djsB1 GLY 120 HA2 -0.10 0.03 0.32 -0.51 4.01 3.75 1djsB1 GLY 120 HA3 -0.92 -0.01 0.36 -0.51 4.01 2.93 1djsB1 PRO 121 HA -0.23 0.09 0.34 -0.51 4.44 4.14 1djsB1 PRO 121 HB2 -0.19 0.01 -0.05 -0.04 2.28 2.01 1djsB1 PRO 121 HB3 -0.16 0.01 0.07 -0.04 2.02 1.89 1djsB1 PRO 121 HG2 -0.39 0.04 -0.01 -0.04 2.03 1.63 1djsB1 PRO 121 HG3 -0.53 0.03 -0.02 -0.04 2.03 1.47 1djsB1 PRO 121 HD2 -0.90 0.06 0.01 -0.04 3.68 2.81 1djsB1 PRO 121 HD3 -2.58 0.08 0.00 -0.04 3.65 1.10 1djsB1 ARG 122 H -0.18 0.19 -0.36 -0.55 8.46 7.56 1djsB1 ARG 122 HA -0.02 0.07 0.58 -0.75 4.34 4.22 1djsB1 ARG 122 HB2 -0.06 -0.01 0.00 -0.04 1.90 1.79 1djsB1 ARG 122 HB3 -0.04 -0.06 0.17 -0.04 1.80 1.83 1djsB1 ARG 122 HG2 -0.11 0.01 0.04 -0.04 1.67 1.56 1djsB1 ARG 122 HG3 -0.06 -0.05 0.05 -0.04 1.67 1.56 1djsB1 ARG 122 HD2 -0.10 -0.06 -0.14 -0.04 3.22 2.87 1djsB1 ARG 122 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.06 1djsB1 THR 123 H -0.01 0.78 -0.10 -0.55 8.28 8.40 1djsB1 THR 123 HA -0.10 0.06 0.99 -0.75 4.39 4.59 1djsB1 THR 123 HB -0.02 -0.11 0.02 -0.04 4.32 4.17 1djsB1 THR 123 HG23 0.02 0.10 -0.23 -0.04 1.22 1.07 1djsB1 HIS 124 H -0.35 0.26 0.20 -0.55 8.41 7.98 1djsB1 HIS 124 HA 0.12 0.23 0.55 -0.75 4.63 4.77 1djsB1 HIS 124 HB2 0.07 -0.12 0.13 -0.04 3.26 3.30 1djsB1 HIS 124 HB3 0.06 0.27 -0.10 -0.04 3.20 3.38 1djsB1 HIS 124 HD2 0.00 0.14 -0.26 -0.04 6.97 6.81 1djsB1 HIS 124 HE1 -0.01 0.10 -0.17 -0.04 7.75 7.63 1djsB1 TYR 125 H 0.28 0.18 0.13 -0.55 8.29 8.34 1djsB1 TYR 125 HA -0.34 0.13 0.33 -0.75 4.56 3.93 1djsB1 TYR 125 HB2 0.11 -0.00 0.16 -0.04 3.06 3.29 1djsB1 TYR 125 HB3 0.04 0.03 -0.00 -0.04 2.98 3.00 1djsB1 TYR 125 HD2 0.04 0.01 0.05 -0.04 7.15 7.21 1djsB1 TYR 125 HE2 0.16 0.01 -0.04 -0.04 6.85 6.94 1djsB1 GLY 126 H 0.62 0.07 -0.22 -0.55 8.43 8.35 1djsB1 GLY 126 HA2 0.08 0.12 0.35 -0.51 4.01 4.05 1djsB1 GLY 126 HA3 0.22 -0.00 0.32 -0.51 4.01 4.04 1djsB1 GLN 127 H -0.19 0.38 -0.47 -0.55 8.47 7.65 1djsB1 GLN 127 HA -0.13 0.21 1.08 -0.75 4.36 4.77 1djsB1 GLN 127 HB2 -0.33 0.06 0.05 -0.04 2.15 1.89 1djsB1 GLN 127 HB3 -0.22 -0.22 0.05 -0.04 2.02 1.60 1djsB1 GLN 127 HG2 -0.30 0.04 -0.06 -0.04 2.40 2.04 1djsB1 GLN 127 HG3 -0.98 -0.07 -0.31 -0.04 2.39 0.98 1djsB1 GLN 127 HE21 -0.15 0.55 0.21 -0.04 6.97 7.53 1djsB1 GLN 127 HE22 -0.18 -0.06 0.00 -0.04 7.69 7.42 1djsB1 LYS 128 H -0.13 0.19 0.18 -0.55 8.42 8.11 1djsB1 LYS 128 HA -0.21 0.17 0.52 -0.75 4.32 4.05 1djsB1 LYS 128 HB2 -0.13 -0.02 0.12 -0.04 1.87 1.80 1djsB1 LYS 128 HB3 -0.18 0.03 -0.01 -0.04 1.79 1.59 1djsB1 LYS 128 HG2 -0.15 0.04 -0.00 -0.04 1.46 1.31 1djsB1 LYS 128 HG3 -0.10 -0.03 0.04 -0.04 1.46 1.33 1djsB1 LYS 128 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 1djsB1 LYS 128 HD3 -0.08 0.00 0.03 -0.04 1.68 1.59 1djsB1 LYS 128 HE2 -0.05 0.03 -0.00 -0.04 2.99 2.92 1djsB1 LYS 128 HE3 -0.11 0.10 -0.15 -0.04 2.99 2.79 1djsB1 ALA 129 H -0.17 0.05 -0.18 -0.55 8.40 7.56 1djsB1 ALA 129 HA -0.19 0.12 0.37 -0.75 4.34 3.89 1djsB1 ALA 129 HB3 -0.12 -0.02 -0.06 -0.04 1.41 1.17 1djsB1 ILE 130 H -0.19 0.19 -0.37 -0.55 8.25 7.33 1djsB1 ILE 130 HA 0.15 0.30 0.84 -0.75 4.18 4.71 1djsB1 ILE 130 HB -0.06 -0.05 0.14 -0.04 1.89 1.89 1djsB1 ILE 130 HG12 -0.28 0.14 0.05 -0.04 1.49 1.35 1djsB1 ILE 130 HG13 -0.15 0.02 -0.28 -0.04 1.21 0.76 1djsB1 ILE 130 HG23 -0.31 -0.01 -0.11 -0.04 0.93 0.46 1djsB1 ILE 130 HD13 -0.76 0.02 -0.04 -0.04 0.88 0.06 1djsB1 LEU 131 H -0.27 0.34 -0.22 -0.55 8.37 7.67 1djsB1 LEU 131 HA 0.04 0.26 0.82 -0.75 4.35 4.72 1djsB1 LEU 131 HB2 -0.52 -0.05 0.23 -0.04 1.64 1.26 1djsB1 LEU 131 HB3 -0.68 0.03 0.04 -0.04 1.64 0.99 1djsB1 LEU 131 HG -0.22 0.02 0.05 -0.04 1.64 1.44 1djsB1 LEU 131 HD13 -0.38 -0.01 -0.02 -0.04 0.93 0.47 1djsB1 LEU 131 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 1djsB1 PHE 132 H 0.40 0.70 0.41 -0.55 8.34 9.30 1djsB1 PHE 132 HA 0.21 0.31 1.08 -0.75 4.62 5.46 1djsB1 PHE 132 HB2 0.32 0.01 -0.05 -0.04 3.15 3.39 1djsB1 PHE 132 HB3 0.24 -0.06 -0.16 -0.04 3.06 3.03 1djsB1 PHE 132 HD2 0.15 0.09 -0.37 -0.04 7.28 7.11 1djsB1 PHE 132 HE2 0.05 0.12 -0.19 -0.04 7.38 7.31 1djsB1 PHE 132 HZ 0.00 -0.09 -0.32 -0.04 7.32 6.87 1djsB1 LEU 133 H 0.43 0.53 0.26 -0.55 8.37 9.05 1djsB1 LEU 133 HA 0.21 0.17 0.92 -0.75 4.35 4.90 1djsB1 LEU 133 HB2 0.36 -0.05 -0.09 -0.04 1.64 1.82 1djsB1 LEU 133 HB3 0.26 -0.06 0.10 -0.04 1.64 1.90 1djsB1 LEU 133 HG 0.01 0.11 -0.00 -0.04 1.64 1.72 1djsB1 LEU 133 HD13 -0.31 -0.02 0.09 -0.04 0.93 0.66 1djsB1 LEU 133 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 1djsB1 PRO 134 HA 0.17 0.25 0.68 -0.51 4.44 5.03 1djsB1 PRO 134 HB2 0.10 0.05 0.05 -0.04 2.28 2.44 1djsB1 PRO 134 HB3 0.12 0.03 0.05 -0.04 2.02 2.19 1djsB1 PRO 134 HG2 0.13 0.04 0.04 -0.04 2.03 2.20 1djsB1 PRO 134 HG3 0.21 -0.02 -0.01 -0.04 2.03 2.16 1djsB1 PRO 134 HD2 0.11 0.15 0.23 -0.04 3.68 4.12 1djsB1 PRO 134 HD3 0.20 0.13 0.20 -0.04 3.65 4.14 1djsB1 LEU 135 H 0.12 0.54 0.44 -0.55 8.37 8.91 1djsB1 LEU 135 HA 0.04 0.20 0.91 -0.75 4.35 4.74 1djsB1 LEU 135 HB2 0.15 -0.10 0.05 -0.04 1.64 1.70 1djsB1 LEU 135 HB3 0.05 0.09 0.08 -0.04 1.64 1.81 1djsB1 LEU 135 HG 0.12 0.09 -0.36 -0.04 1.64 1.46 1djsB1 LEU 135 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.79 1djsB1 LEU 135 HD23 -0.04 0.06 -0.01 -0.04 0.89 0.86 1djsB1 PRO 136 HA -0.01 0.14 0.60 -0.51 4.44 4.66 1djsB1 PRO 136 HB2 -0.02 -0.16 0.04 -0.04 2.28 2.09 1djsB1 PRO 136 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1djsB1 PRO 136 HG2 -0.02 0.26 0.03 -0.04 2.03 2.26 1djsB1 PRO 136 HG3 -0.01 -0.01 0.11 -0.04 2.03 2.08 1djsB1 PRO 136 HD2 0.00 0.12 0.23 -0.04 3.68 3.99 1djsB1 PRO 136 HD3 0.00 0.20 0.18 -0.04 3.65 3.99 1djsB1 VAL 137 H -0.04 0.15 0.15 -0.55 8.24 7.95 1djsB1 VAL 137 HA -0.10 0.12 0.36 -0.75 4.13 3.75 1djsB1 VAL 137 HB -0.05 -0.08 0.12 -0.04 2.12 2.07 1djsB1 VAL 137 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.75 1djsB1 VAL 137 HG23 -0.05 0.04 -0.08 -0.04 0.95 0.82 1djsB1 SER 138 H -0.04 -0.03 -0.13 -0.55 8.46 7.71 1djsB1 SER 138 HA -0.05 0.35 0.95 -0.75 4.49 4.99 1djsB1 SER 138 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 1djsB1 SER 138 HB3 -0.02 -0.25 0.18 -0.04 3.93 3.79 1djsB1 SER 139 H -0.02 0.11 0.08 -0.55 8.46 8.09 1djsB1 SER 139 HA -0.01 0.06 0.27 -0.75 4.49 4.05 1djsB1 SER 139 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 1djsB1 SER 139 HB3 -0.01 0.00 0.13 -0.04 3.93 4.00 1djsB1 ASP 140 H -0.02 0.07 -0.31 -0.55 8.40 7.59 1djsB1 ASP 140 HA -0.02 0.05 0.22 -0.75 4.63 4.12 1djsB1 ASP 140 HB2 -0.02 0.28 0.44 -0.04 2.71 3.38 1djsB1 ASP 140 HB3 -0.02 -0.05 0.14 -0.04 2.70 2.73