============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 2 1.000 10.925 69.038 10.774 -99.200 -91.000 PHE 7 1.000 17.203 72.429 1.345 -99.200 -91.000 PHE 11 1.000 19.511 75.548 -8.321 -99.200 -91.000 TYR 16 0.840 21.034 69.428 -6.699 -99.200 -91.000 PHE 22 1.000 14.548 66.783 6.548 -99.200 -91.000 HIS 37 0.900 19.109 79.440 -7.114 -99.200 -91.000 TYR 51 0.840 36.615 87.899 -20.688 -99.200 -91.000 PHE 77 1.000 13.387 68.883 2.863 -99.200 -91.000 PHE 88 1.000 19.428 89.614 -9.340 -99.200 -91.000 TRP 92 1.040 23.123 88.030 4.188 -99.200 -91.000 TRP6 92 1.020 21.544 89.475 5.323 -99.200 -91.000 HIS 113 0.900 33.179 68.273 11.130 -99.200 -91.000 PHE 115 1.000 34.106 77.281 5.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dumB1 MET 4 HA 0.05 0.05 0.17 -0.75 4.52 4.04 2dumB1 MET 4 HB2 -0.03 0.01 0.04 -0.04 2.15 2.13 2dumB1 MET 4 HB3 -0.12 -0.03 -0.03 -0.04 2.03 1.80 2dumB1 MET 4 HG2 -0.13 -0.01 -0.08 -0.04 2.63 2.36 2dumB1 MET 4 HG3 0.02 -0.02 -0.18 -0.04 2.56 2.34 2dumB1 MET 4 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.07 2dumB1 PHE 5 H 0.18 0.22 0.06 -0.55 8.34 8.24 2dumB1 PHE 5 HA 0.06 0.16 0.59 -0.75 4.62 4.67 2dumB1 PHE 5 HB2 0.06 0.05 0.04 -0.04 3.15 3.26 2dumB1 PHE 5 HB3 0.08 -0.04 0.11 -0.04 3.06 3.17 2dumB1 PHE 5 HD2 0.08 0.12 -0.15 -0.04 7.28 7.29 2dumB1 PHE 5 HE2 0.10 -0.00 -0.13 -0.04 7.38 7.30 2dumB1 PHE 5 HZ 0.19 -0.01 -0.12 -0.04 7.32 7.34 2dumB1 ARG 6 H 0.13 0.26 -0.06 -0.55 8.46 8.24 2dumB1 ARG 6 HA 0.10 -0.03 0.48 -0.75 4.34 4.13 2dumB1 ARG 6 HB2 0.05 0.04 -0.08 -0.04 1.90 1.87 2dumB1 ARG 6 HB3 0.06 0.02 0.12 -0.04 1.80 1.96 2dumB1 ARG 6 HG2 0.08 -0.04 0.07 -0.04 1.67 1.74 2dumB1 ARG 6 HG3 0.06 0.02 -0.01 -0.04 1.67 1.70 2dumB1 ARG 6 HD2 0.04 0.04 -0.01 -0.04 3.22 3.24 2dumB1 ARG 6 HD3 0.04 -0.03 0.03 -0.04 3.22 3.21 2dumB1 LYS 7 H 0.09 0.08 -0.28 -0.55 8.42 7.76 2dumB1 LYS 7 HA 0.04 0.23 0.85 -0.75 4.32 4.68 2dumB1 LYS 7 HB2 0.04 -0.00 -0.09 -0.04 1.87 1.77 2dumB1 LYS 7 HB3 0.04 -0.19 0.24 -0.04 1.79 1.84 2dumB1 LYS 7 HG2 0.02 -0.05 -0.17 -0.04 1.46 1.21 2dumB1 LYS 7 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.32 2dumB1 LYS 7 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.57 2dumB1 LYS 7 HD3 0.02 0.34 -0.11 -0.04 1.68 1.89 2dumB1 LYS 7 HE2 0.01 -0.10 -0.08 -0.04 2.99 2.78 2dumB1 LYS 7 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2dumB1 VAL 8 H 0.02 0.83 0.31 -0.55 8.24 8.85 2dumB1 VAL 8 HA 0.04 0.38 1.51 -0.75 4.13 5.30 2dumB1 VAL 8 HB -0.01 -0.03 -0.05 -0.04 2.12 1.99 2dumB1 VAL 8 HG13 -0.04 0.05 -0.22 -0.04 0.97 0.72 2dumB1 VAL 8 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 2dumB1 LEU 9 H 0.02 0.58 0.35 -0.55 8.37 8.76 2dumB1 LEU 9 HA -0.00 0.23 1.26 -0.75 4.35 5.08 2dumB1 LEU 9 HB2 -0.00 0.06 0.05 -0.04 1.64 1.70 2dumB1 LEU 9 HB3 -0.02 -0.05 0.19 -0.04 1.64 1.72 2dumB1 LEU 9 HG -0.01 0.02 -0.17 -0.04 1.64 1.43 2dumB1 LEU 9 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 2dumB1 LEU 9 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 2dumB1 PHE 10 H 0.05 0.58 0.24 -0.55 8.34 8.65 2dumB1 PHE 10 HA -0.07 0.45 1.23 -0.75 4.62 5.47 2dumB1 PHE 10 HB2 -0.21 -0.02 -0.02 -0.04 3.15 2.85 2dumB1 PHE 10 HB3 -0.29 0.00 0.21 -0.04 3.06 2.94 2dumB1 PHE 10 HD2 -0.03 -0.07 -0.21 -0.04 7.28 6.93 2dumB1 PHE 10 HE2 -0.03 -0.10 -0.19 -0.04 7.38 7.01 2dumB1 PHE 10 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2dumB1 PRO 11 HA -0.09 0.24 1.32 -0.51 4.44 5.39 2dumB1 PRO 11 HB2 -0.16 -0.07 0.01 -0.04 2.28 2.03 2dumB1 PRO 11 HB3 -0.12 -0.00 -0.05 -0.04 2.02 1.81 2dumB1 PRO 11 HG2 -0.25 -0.09 0.19 -0.04 2.03 1.83 2dumB1 PRO 11 HG3 -0.15 -0.01 0.01 -0.04 2.03 1.84 2dumB1 PRO 11 HD2 -0.53 0.19 0.40 -0.04 3.68 3.70 2dumB1 PRO 11 HD3 -0.21 0.32 0.09 -0.04 3.65 3.81 2dumB1 THR 12 H -0.04 0.32 0.18 -0.55 8.28 8.19 2dumB1 THR 12 HA -0.10 0.07 0.68 -0.75 4.39 4.29 2dumB1 THR 12 HB 0.05 0.11 0.02 -0.04 4.32 4.46 2dumB1 THR 12 HG23 -0.49 0.03 -0.30 -0.04 1.22 0.42 2dumB1 ASP 13 H -0.15 0.01 0.19 -0.55 8.40 7.90 2dumB1 ASP 13 HA -0.08 0.23 0.68 -0.75 4.63 4.71 2dumB1 ASP 13 HB2 -0.01 0.04 0.21 -0.04 2.71 2.92 2dumB1 ASP 13 HB3 -0.08 0.08 0.04 -0.04 2.70 2.69 2dumB1 PHE 14 H -0.37 0.09 0.05 -0.55 8.34 7.56 2dumB1 PHE 14 HA -0.11 0.07 0.31 -0.75 4.62 4.13 2dumB1 PHE 14 HB2 0.05 0.14 0.06 -0.04 3.15 3.36 2dumB1 PHE 14 HB3 0.22 0.03 0.14 -0.04 3.06 3.41 2dumB1 PHE 14 HD2 -0.21 0.04 -0.12 -0.04 7.28 6.95 2dumB1 PHE 14 HE2 -0.59 0.01 -0.16 -0.04 7.38 6.60 2dumB1 PHE 14 HZ -0.33 -0.02 -0.16 -0.04 7.32 6.77 2dumB1 SER 15 H 0.06 -0.18 -0.43 -0.55 8.46 7.37 2dumB1 SER 15 HA 0.14 0.21 0.54 -0.75 4.49 4.64 2dumB1 SER 15 HB2 0.08 0.16 0.16 -0.04 3.95 4.30 2dumB1 SER 15 HB3 0.05 0.00 0.13 -0.04 3.93 4.08 2dumB1 GLU 16 H 0.13 0.19 0.21 -0.55 8.60 8.58 2dumB1 GLU 16 HA 0.20 0.24 0.73 -0.75 4.29 4.70 2dumB1 GLU 16 HB2 0.09 0.05 -0.06 -0.04 2.09 2.13 2dumB1 GLU 16 HB3 0.08 0.09 0.11 -0.04 1.99 2.24 2dumB1 GLU 16 HG2 0.10 0.09 0.06 -0.04 2.34 2.54 2dumB1 GLU 16 HG3 0.10 -0.15 0.21 -0.04 2.34 2.45 2dumB1 GLY 17 H 0.11 -0.02 0.08 -0.55 8.43 8.05 2dumB1 GLY 17 HA2 0.10 0.18 0.56 -0.51 4.01 4.34 2dumB1 GLY 17 HA3 0.08 0.28 0.30 -0.51 4.01 4.17 2dumB1 ALA 18 H 0.10 -0.11 -0.13 -0.55 8.40 7.71 2dumB1 ALA 18 HA 0.09 0.17 0.40 -0.75 4.34 4.25 2dumB1 ALA 18 HB3 0.02 0.06 0.09 -0.04 1.41 1.55 2dumB1 TYR 19 H 0.29 0.24 -0.67 -0.55 8.29 7.60 2dumB1 TYR 19 HA 0.11 0.11 0.49 -0.75 4.56 4.51 2dumB1 TYR 19 HB2 0.08 0.06 0.11 -0.04 3.06 3.28 2dumB1 TYR 19 HB3 0.07 0.02 -0.04 -0.04 2.98 2.98 2dumB1 TYR 19 HD2 0.09 0.19 -0.01 -0.04 7.15 7.38 2dumB1 TYR 19 HE2 0.10 0.02 0.03 -0.04 6.85 6.96 2dumB1 ARG 20 H 0.19 0.42 -0.20 -0.55 8.46 8.32 2dumB1 ARG 20 HA 0.13 0.01 0.55 -0.75 4.34 4.27 2dumB1 ARG 20 HB2 0.10 0.04 0.15 -0.04 1.90 2.15 2dumB1 ARG 20 HB3 0.11 0.03 0.14 -0.04 1.80 2.03 2dumB1 ARG 20 HG2 0.07 -0.00 0.03 -0.04 1.67 1.72 2dumB1 ARG 20 HG3 0.08 -0.02 0.08 -0.04 1.67 1.76 2dumB1 ARG 20 HD2 0.07 -0.02 0.07 -0.04 3.22 3.30 2dumB1 ARG 20 HD3 0.06 0.02 0.03 -0.04 3.22 3.29 2dumB1 ALA 21 H 0.17 0.75 -0.15 -0.55 8.40 8.62 2dumB1 ALA 21 HA 0.15 0.10 0.52 -0.75 4.34 4.35 2dumB1 ALA 21 HB3 0.28 0.03 0.05 -0.04 1.41 1.73 2dumB1 VAL 22 H 0.16 0.28 -0.53 -0.55 8.24 7.61 2dumB1 VAL 22 HA 0.18 0.05 0.07 -0.75 4.13 3.68 2dumB1 VAL 22 HB 0.08 0.23 0.09 -0.04 2.12 2.48 2dumB1 VAL 22 HG13 0.06 -0.01 -0.03 -0.04 0.97 0.94 2dumB1 VAL 22 HG23 -0.29 0.04 0.01 -0.04 0.95 0.67 2dumB1 GLU 23 H 0.12 0.14 -0.17 -0.55 8.60 8.14 2dumB1 GLU 23 HA 0.08 0.20 0.94 -0.75 4.29 4.76 2dumB1 GLU 23 HB2 0.05 0.00 -0.01 -0.04 2.09 2.10 2dumB1 GLU 23 HB3 0.06 0.03 0.10 -0.04 1.99 2.14 2dumB1 GLU 23 HG2 0.11 0.05 0.04 -0.04 2.34 2.50 2dumB1 GLU 23 HG3 0.10 -0.02 0.19 -0.04 2.34 2.57 2dumB1 VAL 24 H 0.10 0.50 -0.14 -0.55 8.24 8.15 2dumB1 VAL 24 HA 0.04 -0.08 0.43 -0.75 4.13 3.76 2dumB1 VAL 24 HB 0.12 0.26 0.18 -0.04 2.12 2.64 2dumB1 VAL 24 HG13 0.06 -0.03 -0.37 -0.04 0.97 0.59 2dumB1 VAL 24 HG23 0.06 0.12 0.13 -0.04 0.95 1.22 2dumB1 PHE 25 H 0.19 0.41 -0.21 -0.55 8.34 8.17 2dumB1 PHE 25 HA -0.09 -0.02 -0.05 -0.75 4.62 3.71 2dumB1 PHE 25 HB2 -0.12 -0.03 -0.08 -0.04 3.15 2.88 2dumB1 PHE 25 HB3 -0.24 0.05 -0.09 -0.04 3.06 2.74 2dumB1 PHE 25 HD2 -0.50 -0.00 -0.26 -0.04 7.28 6.47 2dumB1 PHE 25 HE2 -0.39 0.12 -0.08 -0.04 7.38 6.99 2dumB1 PHE 25 HZ -0.71 -0.01 -0.11 -0.04 7.32 6.45 2dumB1 GLU 26 H 0.08 0.07 -0.58 -0.55 8.60 7.62 2dumB1 GLU 26 HA -0.09 0.23 0.25 -0.75 4.29 3.93 2dumB1 GLU 26 HB2 0.07 0.06 0.24 -0.04 2.09 2.42 2dumB1 GLU 26 HB3 0.03 -0.02 0.22 -0.04 1.99 2.18 2dumB1 GLU 26 HG2 -0.00 0.13 0.08 -0.04 2.34 2.50 2dumB1 GLU 26 HG3 0.04 -0.10 0.11 -0.04 2.34 2.34 2dumB1 LYS 27 H -0.04 0.44 -0.09 -0.55 8.42 8.18 2dumB1 LYS 27 HA -0.05 0.02 0.42 -0.75 4.32 3.97 2dumB1 LYS 27 HB2 -0.03 -0.09 0.17 -0.04 1.87 1.89 2dumB1 LYS 27 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.70 2dumB1 LYS 27 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 2dumB1 LYS 27 HG3 0.00 0.12 0.05 -0.04 1.46 1.60 2dumB1 LYS 27 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.60 2dumB1 LYS 27 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 2dumB1 LYS 27 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dumB1 LYS 27 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 2dumB1 ARG 28 H -0.08 0.21 0.05 -0.55 8.46 8.10 2dumB1 ARG 28 HA -0.08 -0.12 0.41 -0.75 4.34 3.80 2dumB1 ARG 28 HB2 -0.16 0.38 0.04 -0.04 1.90 2.12 2dumB1 ARG 28 HB3 -0.14 -0.09 -0.21 -0.04 1.80 1.32 2dumB1 ARG 28 HG2 -0.03 -0.13 0.07 -0.04 1.67 1.54 2dumB1 ARG 28 HG3 0.00 -0.12 -0.20 -0.04 1.67 1.32 2dumB1 ARG 28 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 2dumB1 ARG 28 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 2dumB1 ASN 29 H -0.47 0.69 -0.12 -0.55 8.53 8.09 2dumB1 ASN 29 HA -0.21 -0.01 0.72 -0.75 4.76 4.50 2dumB1 ASN 29 HB2 -0.89 -0.13 -0.04 -0.04 2.88 1.79 2dumB1 ASN 29 HB3 -1.42 0.18 0.03 -0.04 2.79 1.54 2dumB1 ASN 29 HD21 0.01 0.28 0.00 -0.04 7.03 7.28 2dumB1 ASN 29 HD22 -0.44 0.09 -0.14 -0.04 7.74 7.21 2dumB1 LYS 30 H -0.08 0.11 -0.08 -0.55 8.42 7.81 2dumB1 LYS 30 HA -0.07 0.20 0.29 -0.75 4.32 3.99 2dumB1 LYS 30 HB2 -0.03 -0.10 0.26 -0.04 1.87 1.96 2dumB1 LYS 30 HB3 -0.03 -0.02 0.16 -0.04 1.79 1.85 2dumB1 LYS 30 HG2 -0.08 0.44 -0.27 -0.04 1.46 1.51 2dumB1 LYS 30 HG3 -0.06 -0.07 -0.15 -0.04 1.46 1.14 2dumB1 LYS 30 HD2 -0.03 -0.11 0.02 -0.04 1.69 1.53 2dumB1 LYS 30 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 2dumB1 LYS 30 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2dumB1 LYS 30 HE3 -0.03 -0.14 0.02 -0.04 2.99 2.81 2dumB1 MET 31 H 0.01 0.59 0.08 -0.55 8.47 8.60 2dumB1 MET 31 HA 0.05 0.04 0.59 -0.75 4.52 4.44 2dumB1 MET 31 HB2 0.08 -0.08 -0.19 -0.04 2.15 1.92 2dumB1 MET 31 HB3 0.26 0.04 -0.09 -0.04 2.03 2.19 2dumB1 MET 31 HG2 0.04 -0.01 0.04 -0.04 2.63 2.66 2dumB1 MET 31 HG3 0.02 0.05 0.15 -0.04 2.56 2.74 2dumB1 MET 31 HE3 -0.16 -0.00 -0.04 -0.04 2.10 1.85 2dumB1 GLU 32 H 0.10 0.10 0.13 -0.55 8.60 8.38 2dumB1 GLU 32 HA 0.09 0.46 0.86 -0.75 4.29 4.95 2dumB1 GLU 32 HB2 0.05 -0.01 0.01 -0.04 2.09 2.11 2dumB1 GLU 32 HB3 0.07 -0.10 0.15 -0.04 1.99 2.07 2dumB1 GLU 32 HG2 0.07 0.13 -0.22 -0.04 2.34 2.29 2dumB1 GLU 32 HG3 0.05 0.05 -0.01 -0.04 2.34 2.39 2dumB1 VAL 33 H 0.11 0.60 0.24 -0.55 8.24 8.64 2dumB1 VAL 33 HA 0.18 0.07 0.61 -0.75 4.13 4.24 2dumB1 VAL 33 HB 0.12 0.00 -0.16 -0.04 2.12 2.04 2dumB1 VAL 33 HG13 0.06 -0.04 -0.19 -0.04 0.97 0.75 2dumB1 VAL 33 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.82 2dumB1 GLY 34 H 0.12 0.35 0.12 -0.55 8.43 8.48 2dumB1 GLY 34 HA2 0.06 -0.03 0.63 -0.51 4.01 4.15 2dumB1 GLY 34 HA3 0.06 0.12 0.53 -0.51 4.01 4.21 2dumB1 GLU 35 H 0.05 0.38 0.11 -0.55 8.60 8.59 2dumB1 GLU 35 HA 0.01 0.18 0.79 -0.75 4.29 4.52 2dumB1 GLU 35 HB2 0.02 0.05 -0.19 -0.04 2.09 1.92 2dumB1 GLU 35 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 2dumB1 GLU 35 HG2 -0.01 -0.02 -0.35 -0.04 2.34 1.92 2dumB1 GLU 35 HG3 -0.00 -0.04 -0.18 -0.04 2.34 2.07 2dumB1 VAL 36 H -0.04 0.54 0.31 -0.55 8.24 8.50 2dumB1 VAL 36 HA -0.04 0.17 0.96 -0.75 4.13 4.47 2dumB1 VAL 36 HB -0.11 0.02 -0.05 -0.04 2.12 1.95 2dumB1 VAL 36 HG13 -0.13 -0.02 -0.10 -0.04 0.97 0.68 2dumB1 VAL 36 HG23 -0.51 -0.02 -0.21 -0.04 0.95 0.17 2dumB1 ILE 37 H -0.04 0.82 0.32 -0.55 8.25 8.80 2dumB1 ILE 37 HA -0.04 0.26 0.97 -0.75 4.18 4.62 2dumB1 ILE 37 HB -0.02 -0.02 0.05 -0.04 1.89 1.87 2dumB1 ILE 37 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.29 2dumB1 ILE 37 HG13 -0.02 -0.10 -0.42 -0.04 1.21 0.63 2dumB1 ILE 37 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.58 2dumB1 ILE 37 HD13 -0.00 0.01 -0.20 -0.04 0.88 0.65 2dumB1 LEU 38 H -0.05 1.07 0.42 -0.55 8.37 9.27 2dumB1 LEU 38 HA -0.02 0.28 1.13 -0.75 4.35 4.99 2dumB1 LEU 38 HB2 -0.10 0.05 0.05 -0.04 1.64 1.59 2dumB1 LEU 38 HB3 -0.03 -0.14 0.15 -0.04 1.64 1.58 2dumB1 LEU 38 HG -0.01 -0.07 -0.08 -0.04 1.64 1.45 2dumB1 LEU 38 HD13 -0.16 0.06 0.06 -0.04 0.93 0.85 2dumB1 LEU 38 HD23 -0.04 -0.03 -0.12 -0.04 0.89 0.66 2dumB1 LEU 39 H 0.00 0.55 0.30 -0.55 8.37 8.67 2dumB1 LEU 39 HA -0.00 0.42 1.21 -0.75 4.35 5.23 2dumB1 LEU 39 HB2 -0.03 0.03 -0.20 -0.04 1.64 1.41 2dumB1 LEU 39 HB3 -0.04 0.05 -0.09 -0.04 1.64 1.51 2dumB1 LEU 39 HG -0.09 -0.11 -0.48 -0.04 1.64 0.93 2dumB1 LEU 39 HD13 -0.05 0.02 -0.23 -0.04 0.93 0.63 2dumB1 LEU 39 HD23 -0.06 -0.02 -0.22 -0.04 0.89 0.55 2dumB1 HIS 40 H 0.04 0.62 0.34 -0.55 8.41 8.87 2dumB1 HIS 40 HA -0.24 0.45 0.99 -0.75 4.63 5.08 2dumB1 HIS 40 HB2 -0.27 -0.01 -0.06 -0.04 3.26 2.87 2dumB1 HIS 40 HB3 -0.02 -0.06 0.12 -0.04 3.20 3.19 2dumB1 HIS 40 HD2 0.13 -0.06 -0.12 -0.04 6.97 6.87 2dumB1 HIS 40 HE1 -0.06 0.00 -0.03 -0.04 7.75 7.62 2dumB1 VAL 41 H -0.46 0.27 0.10 -0.55 8.24 7.60 2dumB1 VAL 41 HA -0.26 0.16 0.98 -0.75 4.13 4.26 2dumB1 VAL 41 HB -0.26 -0.08 0.06 -0.04 2.12 1.80 2dumB1 VAL 41 HG13 -0.25 -0.00 -0.36 -0.04 0.97 0.31 2dumB1 VAL 41 HG23 -0.17 0.02 -0.24 -0.04 0.95 0.51 2dumB1 ILE 42 H -0.23 0.64 0.33 -0.55 8.25 8.44 2dumB1 ILE 42 HA -0.19 0.06 0.65 -0.75 4.18 3.94 2dumB1 ILE 42 HB 0.09 0.02 0.23 -0.04 1.89 2.19 2dumB1 ILE 42 HG12 0.24 0.05 -0.05 -0.04 1.49 1.69 2dumB1 ILE 42 HG13 0.06 0.00 0.03 -0.04 1.21 1.26 2dumB1 ILE 42 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.88 2dumB1 ILE 42 HD13 0.24 -0.01 -0.09 -0.04 0.88 0.98 2dumB1 ASP 43 H -0.13 0.15 0.15 -0.55 8.40 8.03 2dumB1 ASP 43 HA -0.30 0.34 0.33 -0.75 4.63 4.25 2dumB1 ASP 43 HB2 -0.11 0.11 0.18 -0.04 2.71 2.85 2dumB1 ASP 43 HB3 -0.07 -0.17 0.28 -0.04 2.70 2.69 2dumB1 GLU 44 H -0.65 0.57 0.38 -0.55 8.60 8.35 2dumB1 GLU 44 HA -0.14 -0.07 0.50 -0.75 4.29 3.83 2dumB1 GLU 44 HB2 -0.89 0.03 0.09 -0.04 2.09 1.27 2dumB1 GLU 44 HB3 -0.61 0.06 0.18 -0.04 1.99 1.58 2dumB1 GLU 44 HG2 -0.05 -0.01 -0.15 -0.04 2.34 2.10 2dumB1 GLU 44 HG3 0.16 0.03 -0.02 -0.04 2.34 2.47 2dumB1 GLY 45 H -0.04 -0.21 0.37 -0.55 8.43 8.00 2dumB1 GLY 45 HA2 -0.03 0.12 0.48 -0.51 4.01 4.07 2dumB1 GLY 45 HA3 -0.06 0.14 0.21 -0.51 4.01 3.79 2dumB1 THR 46 H -0.04 0.87 0.42 -0.55 8.28 8.97 2dumB1 THR 46 HA 0.00 0.21 0.88 -0.75 4.39 4.72 2dumB1 THR 46 HB 0.02 0.05 0.00 -0.04 4.32 4.35 2dumB1 THR 46 HG23 0.02 0.03 0.09 -0.04 1.22 1.32 2dumB1 LEU 47 H 0.00 0.35 0.36 -0.55 8.37 8.53 2dumB1 LEU 47 HA 0.06 0.17 0.50 -0.75 4.35 4.32 2dumB1 LEU 47 HB2 0.15 0.04 0.02 -0.04 1.64 1.81 2dumB1 LEU 47 HB3 0.10 -0.14 0.14 -0.04 1.64 1.70 2dumB1 LEU 47 HG 0.16 0.03 -0.23 -0.04 1.64 1.56 2dumB1 LEU 47 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 2dumB1 LEU 47 HD23 0.47 0.02 -0.03 -0.04 0.89 1.30 2dumB1 GLU 48 H 0.02 -0.12 -0.47 -0.55 8.60 7.48 2dumB1 GLU 48 HA 0.03 0.18 0.65 -0.75 4.29 4.39 2dumB1 GLU 48 HB2 0.01 0.09 0.00 -0.04 2.09 2.15 2dumB1 GLU 48 HB3 0.01 0.07 0.02 -0.04 1.99 2.05 2dumB1 GLU 48 HG2 0.05 -0.12 -0.18 -0.04 2.34 2.05 2dumB1 GLU 48 HG3 0.02 0.05 -0.10 -0.04 2.34 2.27 2dumB1 GLU 49 H 0.01 0.10 -0.22 -0.55 8.60 7.94 2dumB1 GLU 49 HA -0.01 0.09 0.49 -0.75 4.29 4.11 2dumB1 GLU 49 HB2 0.01 -0.06 0.33 -0.04 2.09 2.32 2dumB1 GLU 49 HB3 -0.00 0.03 -0.01 -0.04 1.99 1.97 2dumB1 GLU 49 HG2 -0.00 0.01 0.09 -0.04 2.34 2.40 2dumB1 GLU 49 HG3 -0.00 0.04 0.12 -0.04 2.34 2.47 2dumB1 LEU 50 H 0.01 0.60 -0.22 -0.55 8.37 8.22 2dumB1 LEU 50 HA -0.01 0.09 0.50 -0.75 4.35 4.18 2dumB1 LEU 50 HB2 0.03 0.02 -0.03 -0.04 1.64 1.62 2dumB1 LEU 50 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 2dumB1 LEU 50 HG 0.03 0.10 0.03 -0.04 1.64 1.77 2dumB1 LEU 50 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 2dumB1 LEU 50 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.82 2dumB1 MET 51 H 0.01 0.08 -0.87 -0.55 8.47 7.14 2dumB1 MET 51 HA 0.02 0.09 0.66 -0.75 4.52 4.53 2dumB1 MET 51 HB2 0.03 0.16 0.24 -0.04 2.15 2.53 2dumB1 MET 51 HB3 0.01 0.01 0.08 -0.04 2.03 2.08 2dumB1 MET 51 HG2 0.02 -0.05 -0.05 -0.04 2.63 2.51 2dumB1 MET 51 HG3 0.02 0.03 -0.06 -0.04 2.56 2.51 2dumB1 MET 51 HE3 0.03 0.00 0.07 -0.04 2.10 2.17 2dumB1 ASP 52 H -0.02 0.39 -0.01 -0.55 8.40 8.21 2dumB1 ASP 52 HA -0.04 0.01 0.45 -0.75 4.63 4.30 2dumB1 ASP 52 HB2 -0.05 0.46 0.26 -0.04 2.71 3.34 2dumB1 ASP 52 HB3 -0.06 -0.05 0.01 -0.04 2.70 2.55 2dumB1 GLY 53 H -0.08 0.15 -0.37 -0.55 8.43 7.58 2dumB1 GLY 53 HA2 -0.41 0.09 0.38 -0.51 4.01 3.56 2dumB1 GLY 53 HA3 -0.18 -0.04 0.31 -0.51 4.01 3.60 2dumB1 TYR 54 H -0.13 0.39 -0.70 -0.55 8.29 7.31 2dumB1 TYR 54 HA 0.01 0.04 0.08 -0.75 4.56 3.93 2dumB1 TYR 54 HB2 0.01 0.08 0.30 -0.04 3.06 3.41 2dumB1 TYR 54 HB3 0.01 -0.06 0.08 -0.04 2.98 2.97 2dumB1 TYR 54 HD2 0.01 0.03 0.02 -0.04 7.15 7.17 2dumB1 TYR 54 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 2dumB1 LYS 66 HA -0.00 -0.01 0.28 -0.75 4.32 3.84 2dumB1 LYS 66 HB2 -0.00 0.07 0.07 -0.04 1.87 1.96 2dumB1 LYS 66 HB3 -0.03 0.03 0.12 -0.04 1.79 1.86 2dumB1 LYS 66 HG2 -0.01 0.01 0.07 -0.04 1.46 1.48 2dumB1 LYS 66 HG3 -0.01 -0.21 0.11 -0.04 1.46 1.31 2dumB1 LYS 66 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 2dumB1 LYS 66 HD3 0.02 0.06 -0.05 -0.04 1.68 1.67 2dumB1 LYS 66 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 2dumB1 LYS 66 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.92 2dumB1 ASP 67 H -0.01 0.25 0.07 -0.55 8.40 8.16 2dumB1 ASP 67 HA -0.04 0.13 0.86 -0.75 4.63 4.82 2dumB1 ASP 67 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 2dumB1 ASP 67 HB3 -0.01 -0.04 0.28 -0.04 2.70 2.88 2dumB1 ILE 68 H 0.00 0.25 -0.29 -0.55 8.25 7.66 2dumB1 ILE 68 HA 0.02 0.17 0.76 -0.75 4.18 4.38 2dumB1 ILE 68 HB 0.04 0.02 0.04 -0.04 1.89 1.95 2dumB1 ILE 68 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.36 2dumB1 ILE 68 HG13 0.03 0.09 0.02 -0.04 1.21 1.31 2dumB1 ILE 68 HG23 0.05 0.01 -0.03 -0.04 0.93 0.92 2dumB1 ILE 68 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 2dumB1 LYS 69 H -0.01 0.27 0.07 -0.55 8.42 8.19 2dumB1 LYS 69 HA 0.06 0.03 0.34 -0.75 4.32 3.99 2dumB1 LYS 69 HB2 -0.24 0.02 0.03 -0.04 1.87 1.64 2dumB1 LYS 69 HB3 -0.20 0.03 0.13 -0.04 1.79 1.72 2dumB1 LYS 69 HG2 -0.22 0.08 0.09 -0.04 1.46 1.37 2dumB1 LYS 69 HG3 -0.09 0.32 0.47 -0.04 1.46 2.12 2dumB1 LYS 69 HD2 -0.07 0.06 0.04 -0.04 1.69 1.67 2dumB1 LYS 69 HD3 -0.05 -0.45 0.01 -0.04 1.68 1.15 2dumB1 LYS 69 HE2 -0.16 0.06 -0.05 -0.04 2.99 2.79 2dumB1 LYS 69 HE3 -0.08 0.05 -0.05 -0.04 2.99 2.87 2dumB1 GLU 70 H -0.02 0.17 -0.40 -0.55 8.60 7.80 2dumB1 GLU 70 HA 0.00 0.10 0.65 -0.75 4.29 4.28 2dumB1 GLU 70 HB2 -0.03 0.03 0.04 -0.04 2.09 2.09 2dumB1 GLU 70 HB3 -0.01 0.08 0.04 -0.04 1.99 2.05 2dumB1 GLU 70 HG2 -0.01 0.06 -0.03 -0.04 2.34 2.33 2dumB1 GLU 70 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.19 2dumB1 LYS 71 H 0.01 0.22 -0.10 -0.55 8.42 8.00 2dumB1 LYS 71 HA 0.02 0.06 0.53 -0.75 4.32 4.17 2dumB1 LYS 71 HB2 0.02 0.03 0.15 -0.04 1.87 2.02 2dumB1 LYS 71 HB3 0.02 0.09 0.21 -0.04 1.79 2.07 2dumB1 LYS 71 HG2 0.03 -0.00 0.01 -0.04 1.46 1.45 2dumB1 LYS 71 HG3 0.03 -0.02 -0.25 -0.04 1.46 1.18 2dumB1 LYS 71 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 2dumB1 LYS 71 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 2dumB1 LYS 71 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2dumB1 LYS 71 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 2dumB1 LEU 72 H 0.05 0.40 -0.50 -0.55 8.37 7.77 2dumB1 LEU 72 HA 0.08 0.05 0.21 -0.75 4.35 3.94 2dumB1 LEU 72 HB2 0.10 0.02 0.04 -0.04 1.64 1.75 2dumB1 LEU 72 HB3 0.16 -0.01 -0.10 -0.04 1.64 1.65 2dumB1 LEU 72 HG 0.15 -0.06 -0.06 -0.04 1.64 1.63 2dumB1 LEU 72 HD13 0.09 0.01 -0.09 -0.04 0.93 0.89 2dumB1 LEU 72 HD23 0.12 -0.02 -0.21 -0.04 0.89 0.74 2dumB1 LYS 73 H 0.06 0.54 0.06 -0.55 8.42 8.53 2dumB1 LYS 73 HA 0.13 -0.01 0.42 -0.75 4.32 4.10 2dumB1 LYS 73 HB2 0.05 0.05 0.15 -0.04 1.87 2.07 2dumB1 LYS 73 HB3 0.03 0.01 0.23 -0.04 1.79 2.02 2dumB1 LYS 73 HG2 0.05 0.01 -0.18 -0.04 1.46 1.29 2dumB1 LYS 73 HG3 0.08 -0.07 0.06 -0.04 1.46 1.49 2dumB1 LYS 73 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 2dumB1 LYS 73 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2dumB1 LYS 73 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2dumB1 LYS 73 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2dumB1 GLU 74 H 0.03 0.77 -0.21 -0.55 8.60 8.65 2dumB1 GLU 74 HA 0.03 0.03 0.27 -0.75 4.29 3.86 2dumB1 GLU 74 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 2dumB1 GLU 74 HB3 0.01 0.13 0.11 -0.04 1.99 2.21 2dumB1 GLU 74 HG2 0.00 0.03 -0.16 -0.04 2.34 2.18 2dumB1 GLU 74 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.21 2dumB1 GLU 75 H 0.02 0.58 -0.08 -0.55 8.60 8.57 2dumB1 GLU 75 HA -0.03 0.02 0.49 -0.75 4.29 4.02 2dumB1 GLU 75 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 2dumB1 GLU 75 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 2dumB1 GLU 75 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.22 2dumB1 GLU 75 HG3 -0.12 -0.03 -0.01 -0.04 2.34 2.14 2dumB1 ALA 76 H 0.06 0.39 -0.53 -0.55 8.40 7.78 2dumB1 ALA 76 HA 0.03 -0.02 0.50 -0.75 4.34 4.10 2dumB1 ALA 76 HB3 0.27 0.05 0.20 -0.04 1.41 1.88 2dumB1 SER 77 H 0.08 1.04 0.19 -0.55 8.46 9.23 2dumB1 SER 77 HA 0.08 -0.10 0.02 -0.75 4.49 3.73 2dumB1 SER 77 HB2 0.07 -0.02 0.13 -0.04 3.95 4.09 2dumB1 SER 77 HB3 0.04 0.04 0.07 -0.04 3.93 4.04 2dumB1 ARG 78 H -0.01 0.40 -0.57 -0.55 8.46 7.72 2dumB1 ARG 78 HA -0.02 0.05 0.67 -0.75 4.34 4.29 2dumB1 ARG 78 HB2 -0.06 0.17 0.22 -0.04 1.90 2.19 2dumB1 ARG 78 HB3 -0.07 -0.04 0.09 -0.04 1.80 1.74 2dumB1 ARG 78 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.60 2dumB1 ARG 78 HG3 -0.02 0.06 0.01 -0.04 1.67 1.68 2dumB1 ARG 78 HD2 -0.05 -0.01 0.04 -0.04 3.22 3.16 2dumB1 ARG 78 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2dumB1 LYS 79 H -0.14 0.34 0.16 -0.55 8.42 8.23 2dumB1 LYS 79 HA -0.14 -0.03 0.42 -0.75 4.32 3.81 2dumB1 LYS 79 HB2 -0.44 0.44 0.33 -0.04 1.87 2.16 2dumB1 LYS 79 HB3 -1.07 -0.07 0.03 -0.04 1.79 0.64 2dumB1 LYS 79 HG2 -0.40 -0.06 0.08 -0.04 1.46 1.04 2dumB1 LYS 79 HG3 -0.26 -0.02 0.12 -0.04 1.46 1.25 2dumB1 LYS 79 HD2 -1.08 -0.06 0.01 -0.04 1.69 0.52 2dumB1 LYS 79 HD3 -0.30 -0.02 0.03 -0.04 1.68 1.36 2dumB1 LYS 79 HE2 -0.33 0.16 0.10 -0.04 2.99 2.87 2dumB1 LYS 79 HE3 -0.73 -0.02 -0.02 -0.04 2.99 2.18 2dumB1 LEU 80 H 0.02 0.35 -0.59 -0.55 8.37 7.60 2dumB1 LEU 80 HA 0.13 0.04 0.58 -0.75 4.35 4.35 2dumB1 LEU 80 HB2 0.08 0.05 -0.04 -0.04 1.64 1.69 2dumB1 LEU 80 HB3 0.06 -0.00 -0.11 -0.04 1.64 1.55 2dumB1 LEU 80 HG 0.32 -0.03 -0.16 -0.04 1.64 1.73 2dumB1 LEU 80 HD13 0.19 0.02 -0.29 -0.04 0.93 0.81 2dumB1 LEU 80 HD23 0.08 -0.02 -0.16 -0.04 0.89 0.75 2dumB1 GLN 81 H 0.02 0.39 0.01 -0.55 8.47 8.34 2dumB1 GLN 81 HA 0.01 -0.05 0.21 -0.75 4.36 3.77 2dumB1 GLN 81 HB2 0.01 -0.05 0.17 -0.04 2.15 2.24 2dumB1 GLN 81 HB3 0.00 0.16 0.26 -0.04 2.02 2.41 2dumB1 GLN 81 HG2 0.00 -0.01 0.06 -0.04 2.40 2.41 2dumB1 GLN 81 HG3 -0.00 0.01 -0.02 -0.04 2.39 2.34 2dumB1 GLN 81 HE21 -0.00 0.01 0.04 -0.04 6.97 6.98 2dumB1 GLN 81 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.69 2dumB1 GLU 82 H -0.01 0.50 -0.64 -0.55 8.60 7.90 2dumB1 GLU 82 HA -0.00 0.12 0.76 -0.75 4.29 4.42 2dumB1 GLU 82 HB2 -0.01 -0.03 -0.04 -0.04 2.09 1.96 2dumB1 GLU 82 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.96 2dumB1 GLU 82 HG2 0.02 0.01 -0.43 -0.04 2.34 1.90 2dumB1 GLU 82 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.27 2dumB1 LYS 83 H 0.03 0.49 0.02 -0.55 8.42 8.40 2dumB1 LYS 83 HA 0.05 -0.03 0.37 -0.75 4.32 3.96 2dumB1 LYS 83 HB2 0.09 0.39 0.33 -0.04 1.87 2.64 2dumB1 LYS 83 HB3 0.04 -0.02 0.16 -0.04 1.79 1.93 2dumB1 LYS 83 HG2 0.01 -0.08 0.05 -0.04 1.46 1.40 2dumB1 LYS 83 HG3 0.26 -0.01 0.06 -0.04 1.46 1.72 2dumB1 LYS 83 HD2 -0.06 -0.00 -0.02 -0.04 1.69 1.57 2dumB1 LYS 83 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 2dumB1 LYS 83 HE2 -0.27 0.03 -0.04 -0.04 2.99 2.67 2dumB1 LYS 83 HE3 -0.89 0.02 -0.03 -0.04 2.99 2.05 2dumB1 ALA 84 H 0.00 0.73 -0.25 -0.55 8.40 8.33 2dumB1 ALA 84 HA -0.06 -0.04 0.21 -0.75 4.34 3.70 2dumB1 ALA 84 HB3 -0.02 0.03 -0.09 -0.04 1.41 1.29 2dumB1 GLU 85 H -0.01 0.36 -0.54 -0.55 8.60 7.86 2dumB1 GLU 85 HA -0.02 0.10 0.38 -0.75 4.29 4.01 2dumB1 GLU 85 HB2 0.00 0.10 0.08 -0.04 2.09 2.24 2dumB1 GLU 85 HB3 0.00 -0.01 0.05 -0.04 1.99 1.98 2dumB1 GLU 85 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.25 2dumB1 GLU 85 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 2dumB1 GLU 86 H 0.00 0.25 -0.05 -0.55 8.60 8.25 2dumB1 GLU 86 HA 0.02 0.10 0.69 -0.75 4.29 4.34 2dumB1 GLU 86 HB2 0.04 -0.01 -0.07 -0.04 2.09 2.01 2dumB1 GLU 86 HB3 0.04 0.00 0.10 -0.04 1.99 2.08 2dumB1 GLU 86 HG2 0.03 0.01 0.05 -0.04 2.34 2.40 2dumB1 GLU 86 HG3 0.02 0.18 0.22 -0.04 2.34 2.72 2dumB1 VAL 87 H -0.07 0.60 -0.05 -0.55 8.24 8.17 2dumB1 VAL 87 HA -0.11 0.05 0.61 -0.75 4.13 3.93 2dumB1 VAL 87 HB -0.26 0.09 0.07 -0.04 2.12 1.98 2dumB1 VAL 87 HG13 -0.94 0.00 -0.13 -0.04 0.97 -0.14 2dumB1 VAL 87 HG23 -0.28 0.01 -0.03 -0.04 0.95 0.60 2dumB1 LYS 88 H -0.09 0.50 -0.07 -0.55 8.42 8.20 2dumB1 LYS 88 HA -0.03 -0.00 0.19 -0.75 4.32 3.73 2dumB1 LYS 88 HB2 -0.03 0.04 0.07 -0.04 1.87 1.91 2dumB1 LYS 88 HB3 -0.00 0.16 -0.04 -0.04 1.79 1.87 2dumB1 LYS 88 HG2 0.02 0.15 -0.15 -0.04 1.46 1.44 2dumB1 LYS 88 HG3 -0.00 -0.10 -0.28 -0.04 1.46 1.04 2dumB1 LYS 88 HD2 -0.00 -0.10 -0.04 -0.04 1.69 1.51 2dumB1 LYS 88 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2dumB1 LYS 88 HE2 0.02 0.19 -0.05 -0.04 2.99 3.10 2dumB1 LYS 88 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 2dumB1 ARG 89 H 0.03 0.03 -0.99 -0.55 8.46 6.98 2dumB1 ARG 89 HA 0.05 0.11 0.36 -0.75 4.34 4.11 2dumB1 ARG 89 HB2 0.03 0.13 0.19 -0.04 1.90 2.20 2dumB1 ARG 89 HB3 0.04 -0.03 0.03 -0.04 1.80 1.80 2dumB1 ARG 89 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 2dumB1 ARG 89 HG3 0.02 0.02 -0.03 -0.04 1.67 1.64 2dumB1 ARG 89 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 2dumB1 ARG 89 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 2dumB1 ALA 90 H 0.09 0.52 0.19 -0.55 8.40 8.65 2dumB1 ALA 90 HA 0.09 0.02 0.58 -0.75 4.34 4.28 2dumB1 ALA 90 HB3 0.20 -0.02 0.19 -0.04 1.41 1.74 2dumB1 PHE 91 H 0.45 0.72 -0.10 -0.55 8.34 8.85 2dumB1 PHE 91 HA 0.40 -0.00 0.17 -0.75 4.62 4.43 2dumB1 PHE 91 HB2 -0.06 0.25 -0.14 -0.04 3.15 3.17 2dumB1 PHE 91 HB3 -0.04 -0.06 -0.16 -0.04 3.06 2.75 2dumB1 PHE 91 HD2 -0.19 0.00 -0.07 -0.04 7.28 6.97 2dumB1 PHE 91 HE2 -0.45 -0.06 -0.12 -0.04 7.38 6.72 2dumB1 PHE 91 HZ -0.45 -0.05 -0.13 -0.04 7.32 6.64 2dumB1 ARG 92 H 0.16 0.11 -1.11 -0.55 8.46 7.06 2dumB1 ARG 92 HA 0.07 0.02 0.29 -0.75 4.34 3.96 2dumB1 ARG 92 HB2 0.03 0.09 -0.00 -0.04 1.90 1.98 2dumB1 ARG 92 HB3 0.05 0.18 -0.39 -0.04 1.80 1.60 2dumB1 ARG 92 HG2 0.05 0.20 0.10 -0.04 1.67 1.98 2dumB1 ARG 92 HG3 0.05 -0.10 0.13 -0.04 1.67 1.71 2dumB1 ARG 92 HD2 0.01 -0.15 -0.09 -0.04 3.22 2.94 2dumB1 ARG 92 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 2dumB1 ALA 93 H 0.10 0.68 0.03 -0.55 8.40 8.67 2dumB1 ALA 93 HA 0.09 0.16 0.64 -0.75 4.34 4.48 2dumB1 ALA 93 HB3 0.09 -0.03 -0.21 -0.04 1.41 1.21 2dumB1 LYS 94 H 0.05 0.83 0.29 -0.55 8.42 9.04 2dumB1 LYS 94 HA 0.03 0.03 0.58 -0.75 4.32 4.21 2dumB1 LYS 94 HB2 0.04 0.31 0.31 -0.04 1.87 2.49 2dumB1 LYS 94 HB3 0.03 -0.12 0.09 -0.04 1.79 1.75 2dumB1 LYS 94 HG2 0.04 -0.04 0.02 -0.04 1.46 1.43 2dumB1 LYS 94 HG3 0.05 0.15 0.07 -0.04 1.46 1.68 2dumB1 LYS 94 HD2 0.03 -0.06 0.03 -0.04 1.69 1.65 2dumB1 LYS 94 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.62 2dumB1 LYS 94 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 2dumB1 LYS 94 HE3 0.03 0.11 0.09 -0.04 2.99 3.18 2dumB1 ASN 95 H 0.02 0.27 -0.03 -0.55 8.53 8.25 2dumB1 ASN 95 HA 0.01 0.15 0.76 -0.75 4.76 4.92 2dumB1 ASN 95 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 2dumB1 ASN 95 HB3 0.00 -0.05 0.04 -0.04 2.79 2.75 2dumB1 ASN 95 HD21 0.02 -0.04 -0.11 -0.04 7.03 6.86 2dumB1 ASN 95 HD22 0.02 0.13 -0.12 -0.04 7.74 7.73 2dumB1 VAL 96 H -0.01 0.22 0.16 -0.55 8.24 8.06 2dumB1 VAL 96 HA -0.04 0.20 1.14 -0.75 4.13 4.67 2dumB1 VAL 96 HB -0.05 0.02 -0.13 -0.04 2.12 1.91 2dumB1 VAL 96 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.92 2dumB1 VAL 96 HG23 -0.11 0.01 0.01 -0.04 0.95 0.82 2dumB1 ARG 97 H -0.04 0.62 0.32 -0.55 8.46 8.82 2dumB1 ARG 97 HA -0.02 0.18 0.53 -0.75 4.34 4.28 2dumB1 ARG 97 HB2 -0.01 0.03 0.15 -0.04 1.90 2.04 2dumB1 ARG 97 HB3 -0.01 0.04 0.11 -0.04 1.80 1.90 2dumB1 ARG 97 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 2dumB1 ARG 97 HG3 -0.01 -0.03 -0.16 -0.04 1.67 1.43 2dumB1 ARG 97 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 2dumB1 ARG 97 HD3 -0.00 0.02 -0.09 -0.04 3.22 3.10 2dumB1 THR 98 H -0.01 0.17 0.20 -0.55 8.28 8.10 2dumB1 THR 98 HA -0.01 0.30 1.10 -0.75 4.39 5.03 2dumB1 THR 98 HB 0.03 -0.05 0.05 -0.04 4.32 4.31 2dumB1 THR 98 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 2dumB1 ILE 99 H 0.02 0.39 0.25 -0.55 8.25 8.36 2dumB1 ILE 99 HA 0.01 0.09 0.74 -0.75 4.18 4.27 2dumB1 ILE 99 HB -0.01 0.00 0.04 -0.04 1.89 1.88 2dumB1 ILE 99 HG12 -0.00 0.03 0.04 -0.04 1.49 1.52 2dumB1 ILE 99 HG13 -0.01 0.03 -0.54 -0.04 1.21 0.65 2dumB1 ILE 99 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 2dumB1 ILE 99 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 2dumB1 ILE 100 H 0.03 0.19 0.21 -0.55 8.25 8.13 2dumB1 ILE 100 HA 0.07 0.26 1.00 -0.75 4.18 4.76 2dumB1 ILE 100 HB 0.05 -0.00 0.15 -0.04 1.89 2.05 2dumB1 ILE 100 HG12 0.09 -0.05 -0.11 -0.04 1.49 1.38 2dumB1 ILE 100 HG13 0.08 0.03 0.03 -0.04 1.21 1.31 2dumB1 ILE 100 HG23 0.10 -0.02 -0.19 -0.04 0.93 0.79 2dumB1 ILE 100 HD13 0.20 0.00 0.01 -0.04 0.88 1.05 2dumB1 ARG 101 H -0.03 0.31 0.41 -0.55 8.46 8.60 2dumB1 ARG 101 HA 0.02 0.16 0.93 -0.75 4.34 4.69 2dumB1 ARG 101 HB2 -0.10 -0.01 -0.09 -0.04 1.90 1.66 2dumB1 ARG 101 HB3 -0.08 -0.02 -0.13 -0.04 1.80 1.52 2dumB1 ARG 101 HG2 -0.03 0.02 -0.60 -0.04 1.67 1.02 2dumB1 ARG 101 HG3 -0.06 -0.00 -0.19 -0.04 1.67 1.38 2dumB1 ARG 101 HD2 -0.02 -0.10 0.10 -0.04 3.22 3.17 2dumB1 ARG 101 HD3 -0.00 0.21 0.14 -0.04 3.22 3.52 2dumB1 PHE 102 H 0.11 0.23 0.16 -0.55 8.34 8.29 2dumB1 PHE 102 HA -0.08 0.30 1.37 -0.75 4.62 5.45 2dumB1 PHE 102 HB2 -0.04 -0.02 0.03 -0.04 3.15 3.08 2dumB1 PHE 102 HB3 -0.05 0.03 0.19 -0.04 3.06 3.20 2dumB1 PHE 102 HD2 -0.04 0.00 -0.07 -0.04 7.28 7.14 2dumB1 PHE 102 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.24 2dumB1 PHE 102 HZ -0.02 -0.07 -0.03 -0.04 7.32 7.16 2dumB1 GLY 103 H -0.69 0.59 0.26 -0.55 8.43 8.05 2dumB1 GLY 103 HA2 -0.29 0.10 0.53 -0.51 4.01 3.84 2dumB1 GLY 103 HA3 -0.25 0.09 0.13 -0.51 4.01 3.46 2dumB1 ILE 104 H -0.35 0.22 0.08 -0.55 8.25 7.64 2dumB1 ILE 104 HA -0.26 0.20 0.80 -0.75 4.18 4.17 2dumB1 ILE 104 HB -0.43 -0.08 0.01 -0.04 1.89 1.35 2dumB1 ILE 104 HG12 -0.65 -0.10 0.11 -0.04 1.49 0.81 2dumB1 ILE 104 HG13 -0.35 0.08 0.02 -0.04 1.21 0.92 2dumB1 ILE 104 HG23 -0.10 0.04 0.05 -0.04 0.93 0.87 2dumB1 ILE 104 HD13 -0.20 0.01 0.03 -0.04 0.88 0.68 2dumB1 PRO 105 HA -0.22 0.08 0.26 -0.51 4.44 4.05 2dumB1 PRO 105 HB2 -0.03 -0.02 0.13 -0.04 2.28 2.32 2dumB1 PRO 105 HB3 -0.12 0.11 0.06 -0.04 2.02 2.03 2dumB1 PRO 105 HG2 -0.07 0.03 0.08 -0.04 2.03 2.03 2dumB1 PRO 105 HG3 -0.15 0.13 0.04 -0.04 2.03 2.01 2dumB1 PRO 105 HD2 -0.14 0.11 0.18 -0.04 3.68 3.79 2dumB1 PRO 105 HD3 -0.22 0.25 0.10 -0.04 3.65 3.74 2dumB1 TRP 106 H -0.03 0.15 -0.14 -0.55 7.97 7.41 2dumB1 TRP 106 HA -0.08 0.08 -0.00 -0.75 4.62 3.87 2dumB1 TRP 106 HB2 -0.06 0.11 0.03 -0.04 3.23 3.27 2dumB1 TRP 106 HB3 -0.06 -0.08 0.11 -0.04 3.23 3.16 2dumB1 TRP 106 HD1 -0.05 -0.05 -0.04 -0.04 7.22 7.04 2dumB1 TRP 106 HE1 -0.04 0.02 -0.05 -0.04 10.20 10.09 2dumB1 TRP 106 HE3 -0.04 -0.06 -0.25 -0.04 7.59 7.20 2dumB1 TRP 106 HZ2 -0.03 0.01 -0.05 -0.04 7.44 7.33 2dumB1 TRP 106 HZ3 -0.03 0.07 -0.05 -0.04 7.13 7.08 2dumB1 TRP 106 HH2 -0.02 0.05 -0.04 -0.04 7.19 7.13 2dumB1 ASP 107 H -1.03 0.33 -0.71 -0.55 8.40 6.45 2dumB1 ASP 107 HA -0.94 0.21 0.64 -0.75 4.63 3.78 2dumB1 ASP 107 HB2 -3.08 -0.01 -0.03 -0.04 2.71 -0.45 2dumB1 ASP 107 HB3 -1.16 0.01 0.07 -0.04 2.70 1.58 2dumB1 GLU 108 H -0.38 0.50 0.07 -0.55 8.60 8.24 2dumB1 GLU 108 HA -0.17 0.13 0.70 -0.75 4.29 4.19 2dumB1 GLU 108 HB2 -0.19 0.05 -0.00 -0.04 2.09 1.90 2dumB1 GLU 108 HB3 -0.13 -0.02 -0.08 -0.04 1.99 1.72 2dumB1 GLU 108 HG2 -0.28 -0.01 -0.26 -0.04 2.34 1.75 2dumB1 GLU 108 HG3 -0.18 -0.08 -0.40 -0.04 2.34 1.64 2dumB1 ILE 109 H -0.12 0.50 -0.14 -0.55 8.25 7.94 2dumB1 ILE 109 HA -0.06 0.04 0.18 -0.75 4.18 3.60 2dumB1 ILE 109 HB 0.06 0.02 0.03 -0.04 1.89 1.96 2dumB1 ILE 109 HG12 -0.09 -0.06 -0.10 -0.04 1.49 1.21 2dumB1 ILE 109 HG13 -0.04 -0.01 -0.46 -0.04 1.21 0.66 2dumB1 ILE 109 HG23 -0.03 0.02 -0.17 -0.04 0.93 0.71 2dumB1 ILE 109 HD13 -0.07 0.01 -0.11 -0.04 0.88 0.67 2dumB1 VAL 110 H 0.11 0.40 -0.14 -0.55 8.24 8.06 2dumB1 VAL 110 HA 0.06 0.05 0.30 -0.75 4.13 3.78 2dumB1 VAL 110 HB 0.22 0.04 0.02 -0.04 2.12 2.36 2dumB1 VAL 110 HG13 0.13 0.00 -0.16 -0.04 0.97 0.90 2dumB1 VAL 110 HG23 0.26 0.02 0.05 -0.04 0.95 1.23 2dumB1 LYS 111 H -0.03 0.16 -1.09 -0.55 8.42 6.91 2dumB1 LYS 111 HA 0.00 0.07 0.40 -0.75 4.32 4.04 2dumB1 LYS 111 HB2 -0.08 0.21 0.27 -0.04 1.87 2.22 2dumB1 LYS 111 HB3 -0.05 -0.09 0.08 -0.04 1.79 1.69 2dumB1 LYS 111 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.35 2dumB1 LYS 111 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 2dumB1 LYS 111 HD2 -0.09 -0.06 0.01 -0.04 1.69 1.51 2dumB1 LYS 111 HD3 -0.15 0.36 0.07 -0.04 1.68 1.92 2dumB1 LYS 111 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.87 2dumB1 LYS 111 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.88 2dumB1 VAL 112 H -0.04 0.44 0.11 -0.55 8.24 8.20 2dumB1 VAL 112 HA -0.02 -0.08 0.40 -0.75 4.13 3.69 2dumB1 VAL 112 HB -0.03 0.10 0.03 -0.04 2.12 2.19 2dumB1 VAL 112 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 2dumB1 VAL 112 HG23 -0.04 0.05 -0.01 -0.04 0.95 0.90 2dumB1 ALA 113 H -0.01 0.76 -0.29 -0.55 8.40 8.32 2dumB1 ALA 113 HA 0.00 -0.04 0.17 -0.75 4.34 3.71 2dumB1 ALA 113 HB3 0.01 0.01 -0.05 -0.04 1.41 1.35 2dumB1 GLU 114 H 0.01 0.43 -0.38 -0.55 8.60 8.12 2dumB1 GLU 114 HA 0.01 0.02 0.29 -0.75 4.29 3.86 2dumB1 GLU 114 HB2 0.02 0.21 0.26 -0.04 2.09 2.54 2dumB1 GLU 114 HB3 0.01 -0.05 0.07 -0.04 1.99 1.97 2dumB1 GLU 114 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 2dumB1 GLU 114 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 2dumB1 GLU 115 H -0.00 0.36 -0.07 -0.55 8.60 8.35 2dumB1 GLU 115 HA 0.00 0.01 0.12 -0.75 4.29 3.67 2dumB1 GLU 115 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.08 2dumB1 GLU 115 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 2dumB1 GLU 115 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.26 2dumB1 GLU 115 HG3 -0.01 0.08 -0.05 -0.04 2.34 2.32 2dumB1 GLU 116 H -0.00 0.07 0.04 -0.55 8.60 8.15 2dumB1 GLU 116 HA 0.00 -0.04 0.34 -0.75 4.29 3.84 2dumB1 GLU 116 HB2 0.00 0.15 -0.16 -0.04 2.09 2.03 2dumB1 GLU 116 HB3 0.00 -0.04 -0.09 -0.04 1.99 1.82 2dumB1 GLU 116 HG2 -0.00 -0.05 0.09 -0.04 2.34 2.33 2dumB1 GLU 116 HG3 -0.01 -0.07 -0.09 -0.04 2.34 2.14 2dumB1 ASN 117 H 0.01 0.39 -1.07 -0.55 8.53 7.31 2dumB1 ASN 117 HA 0.01 0.09 0.39 -0.75 4.76 4.50 2dumB1 ASN 117 HB2 0.01 0.06 0.12 -0.04 2.88 3.03 2dumB1 ASN 117 HB3 0.01 -0.04 0.17 -0.04 2.79 2.90 2dumB1 ASN 117 HD21 0.01 -0.07 0.02 -0.04 7.03 6.95 2dumB1 ASN 117 HD22 0.01 -0.05 0.05 -0.04 7.74 7.71 2dumB1 VAL 118 H 0.01 0.28 -0.10 -0.55 8.24 7.88 2dumB1 VAL 118 HA 0.02 0.09 0.58 -0.75 4.13 4.07 2dumB1 VAL 118 HB 0.03 0.09 0.17 -0.04 2.12 2.37 2dumB1 VAL 118 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.71 2dumB1 VAL 118 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 2dumB1 SER 119 H 0.05 0.35 0.28 -0.55 8.46 8.59 2dumB1 SER 119 HA 0.04 0.20 0.78 -0.75 4.49 4.76 2dumB1 SER 119 HB2 0.07 0.03 0.05 -0.04 3.95 4.06 2dumB1 SER 119 HB3 0.05 0.01 0.00 -0.04 3.93 3.96 2dumB1 LEU 120 H 0.06 0.15 0.21 -0.55 8.37 8.24 2dumB1 LEU 120 HA 0.06 0.23 0.46 -0.75 4.35 4.36 2dumB1 LEU 120 HB2 0.17 0.21 -0.10 -0.04 1.64 1.88 2dumB1 LEU 120 HB3 0.15 -0.11 -0.07 -0.04 1.64 1.58 2dumB1 LEU 120 HG 0.10 -0.10 -0.45 -0.04 1.64 1.15 2dumB1 LEU 120 HD13 0.11 0.04 -0.25 -0.04 0.93 0.79 2dumB1 LEU 120 HD23 0.36 -0.01 -0.17 -0.04 0.89 1.04 2dumB1 ILE 121 H 0.04 0.53 0.24 -0.55 8.25 8.50 2dumB1 ILE 121 HA 0.00 0.10 1.13 -0.75 4.18 4.66 2dumB1 ILE 121 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 2dumB1 ILE 121 HG12 0.00 0.03 -0.20 -0.04 1.49 1.29 2dumB1 ILE 121 HG13 0.01 0.09 -0.27 -0.04 1.21 1.00 2dumB1 ILE 121 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.68 2dumB1 ILE 121 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.66 2dumB1 ILE 122 H 0.00 0.32 0.10 -0.55 8.25 8.12 2dumB1 ILE 122 HA 0.00 0.22 0.82 -0.75 4.18 4.46 2dumB1 ILE 122 HB 0.20 -0.07 -0.07 -0.04 1.89 1.91 2dumB1 ILE 122 HG12 0.12 -0.04 -0.16 -0.04 1.49 1.36 2dumB1 ILE 122 HG13 -0.25 0.02 -0.12 -0.04 1.21 0.82 2dumB1 ILE 122 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.77 2dumB1 ILE 122 HD13 -0.12 -0.02 -0.23 -0.04 0.88 0.47 2dumB1 LEU 123 H -0.05 0.55 0.32 -0.55 8.37 8.64 2dumB1 LEU 123 HA -0.27 0.15 0.80 -0.75 4.35 4.27 2dumB1 LEU 123 HB2 -0.07 0.10 -0.09 -0.04 1.64 1.53 2dumB1 LEU 123 HB3 -0.07 -0.06 -0.08 -0.04 1.64 1.38 2dumB1 LEU 123 HG -0.10 -0.07 -0.03 -0.04 1.64 1.39 2dumB1 LEU 123 HD13 -0.12 0.03 -0.11 -0.04 0.93 0.69 2dumB1 LEU 123 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.70 2dumB1 PRO 124 HA 0.02 0.20 0.66 -0.51 4.44 4.81 2dumB1 PRO 124 HB2 -0.01 -0.08 -0.12 -0.04 2.28 2.03 2dumB1 PRO 124 HB3 0.06 0.08 -0.01 -0.04 2.02 2.10 2dumB1 PRO 124 HG2 -0.09 -0.14 0.07 -0.04 2.03 1.83 2dumB1 PRO 124 HG3 -0.05 0.10 0.03 -0.04 2.03 2.07 2dumB1 PRO 124 HD2 -0.20 0.03 0.22 -0.04 3.68 3.68 2dumB1 PRO 124 HD3 -0.50 0.28 0.19 -0.04 3.65 3.58 2dumB1 SER 125 H 0.01 0.53 0.36 -0.55 8.46 8.81 2dumB1 SER 125 HA -0.04 0.05 0.32 -0.75 4.49 4.06 2dumB1 SER 125 HB2 0.01 0.04 -0.06 -0.04 3.95 3.89 2dumB1 SER 125 HB3 0.02 -0.04 0.24 -0.04 3.93 4.11 2dumB1 ARG 126 H 0.00 0.19 -0.01 -0.55 8.46 8.09 2dumB1 ARG 126 HA -0.12 0.12 0.61 -0.75 4.34 4.20 2dumB1 ARG 126 HB2 0.03 0.16 0.33 -0.04 1.90 2.38 2dumB1 ARG 126 HB3 0.06 -0.07 0.30 -0.04 1.80 2.05 2dumB1 ARG 126 HG2 -0.10 0.10 0.01 -0.04 1.67 1.64 2dumB1 ARG 126 HG3 0.19 0.06 -0.25 -0.04 1.67 1.63 2dumB1 ARG 126 HD2 0.25 0.03 -0.06 -0.04 3.22 3.40 2dumB1 ARG 126 HD3 0.10 -0.10 0.03 -0.04 3.22 3.20 2dumB1 HIS 133 HA 0.06 -0.02 0.28 -0.75 4.63 4.19 2dumB1 HIS 133 HB2 0.04 -0.00 0.05 -0.04 3.26 3.32 2dumB1 HIS 133 HB3 0.04 -0.02 0.07 -0.04 3.20 3.26 2dumB1 HIS 133 HD2 0.03 0.01 -0.02 -0.04 6.97 6.93 2dumB1 HIS 133 HE1 0.02 0.02 -0.12 -0.04 7.75 7.62 2dumB1 GLU 134 H -0.22 0.14 0.10 -0.55 8.60 8.08 2dumB1 GLU 134 HA -0.17 0.11 0.42 -0.75 4.29 3.90 2dumB1 GLU 134 HB2 -0.17 -0.02 0.00 -0.04 2.09 1.86 2dumB1 GLU 134 HB3 -0.13 0.00 0.03 -0.04 1.99 1.86 2dumB1 GLU 134 HG2 -0.29 0.03 0.00 -0.04 2.34 2.03 2dumB1 GLU 134 HG3 -1.35 -0.03 -0.04 -0.04 2.34 0.88 2dumB1 PHE 135 H 0.14 0.06 -0.05 -0.55 8.34 7.94 2dumB1 PHE 135 HA -0.02 0.05 0.69 -0.75 4.62 4.59 2dumB1 PHE 135 HB2 -0.01 -0.00 0.09 -0.04 3.15 3.18 2dumB1 PHE 135 HB3 0.01 0.02 0.07 -0.04 3.06 3.12 2dumB1 PHE 135 HD2 0.00 -0.01 -0.02 -0.04 7.28 7.21 2dumB1 PHE 135 HE2 0.00 -0.04 -0.03 -0.04 7.38 7.27 2dumB1 PHE 135 HZ 0.00 -0.10 -0.01 -0.04 7.32 7.17 2dumB1 LEU 136 H -0.17 0.18 0.12 -0.55 8.37 7.96 2dumB1 LEU 136 HA -0.27 0.13 0.62 -0.75 4.35 4.08 2dumB1 LEU 136 HB2 -0.10 0.09 0.06 -0.04 1.64 1.65 2dumB1 LEU 136 HB3 -0.16 -0.02 0.04 -0.04 1.64 1.45 2dumB1 LEU 136 HG -0.07 0.02 -0.02 -0.04 1.64 1.53 2dumB1 LEU 136 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 2dumB1 LEU 136 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.76 2dumB1 GLY 137 H -0.30 0.49 0.21 -0.55 8.43 8.28 2dumB1 GLY 137 HA2 -0.45 0.05 0.47 -0.51 4.01 3.58 2dumB1 GLY 137 HA3 -0.20 0.02 0.43 -0.51 4.01 3.75 2dumB1 SER 138 H -0.05 0.17 0.23 -0.55 8.46 8.25 2dumB1 SER 138 HA -0.06 0.24 0.43 -0.75 4.49 4.35 2dumB1 SER 138 HB2 0.02 0.09 0.13 -0.04 3.95 4.15 2dumB1 SER 138 HB3 0.05 0.02 0.17 -0.04 3.93 4.14 2dumB1 THR 139 H -0.04 0.07 -0.17 -0.55 8.28 7.59 2dumB1 THR 139 HA 0.03 0.17 0.55 -0.75 4.39 4.38 2dumB1 THR 139 HB 0.07 0.01 0.03 -0.04 4.32 4.39 2dumB1 THR 139 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.17 2dumB1 VAL 140 H -0.07 0.02 -0.27 -0.55 8.24 7.36 2dumB1 VAL 140 HA -0.05 0.16 0.52 -0.75 4.13 4.01 2dumB1 VAL 140 HB -0.10 0.11 0.10 -0.04 2.12 2.18 2dumB1 VAL 140 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.78 2dumB1 VAL 140 HG23 -0.08 0.03 0.04 -0.04 0.95 0.90 2dumB1 MET 141 H -0.10 0.22 -0.29 -0.55 8.47 7.76 2dumB1 MET 141 HA -0.09 0.10 0.25 -0.75 4.52 4.03 2dumB1 MET 141 HB2 -0.10 -0.02 0.18 -0.04 2.15 2.17 2dumB1 MET 141 HB3 -0.10 0.02 0.03 -0.04 2.03 1.94 2dumB1 MET 141 HG2 -0.07 0.01 0.00 -0.04 2.63 2.53 2dumB1 MET 141 HG3 -0.10 -0.01 -0.03 -0.04 2.56 2.39 2dumB1 MET 141 HE3 -0.03 -0.02 0.02 -0.04 2.10 2.03 2dumB1 ARG 142 H -0.16 0.41 -0.20 -0.55 8.46 7.96 2dumB1 ARG 142 HA -0.35 0.07 0.26 -0.75 4.34 3.57 2dumB1 ARG 142 HB2 -0.48 0.00 0.12 -0.04 1.90 1.49 2dumB1 ARG 142 HB3 -0.31 -0.09 0.10 -0.04 1.80 1.46 2dumB1 ARG 142 HG2 -3.39 -0.14 -0.12 -0.04 1.67 -2.02 2dumB1 ARG 142 HG3 -1.23 0.07 -0.46 -0.04 1.67 0.02 2dumB1 ARG 142 HD2 -1.92 -0.02 -0.05 -0.04 3.22 1.19 2dumB1 ARG 142 HD3 -0.97 0.05 0.02 -0.04 3.22 2.28 2dumB1 VAL 143 H -0.07 0.32 -0.44 -0.55 8.24 7.49 2dumB1 VAL 143 HA 0.04 0.03 0.47 -0.75 4.13 3.92 2dumB1 VAL 143 HB -0.01 0.07 0.11 -0.04 2.12 2.25 2dumB1 VAL 143 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.85 2dumB1 VAL 143 HG23 0.13 0.04 0.08 -0.04 0.95 1.16 2dumB1 LEU 144 H -0.08 0.73 -0.15 -0.55 8.37 8.33 2dumB1 LEU 144 HA -0.04 0.06 0.45 -0.75 4.35 4.06 2dumB1 LEU 144 HB2 -0.06 0.07 0.09 -0.04 1.64 1.70 2dumB1 LEU 144 HB3 -0.08 0.11 0.14 -0.04 1.64 1.77 2dumB1 LEU 144 HG -0.05 -0.01 -0.13 -0.04 1.64 1.41 2dumB1 LEU 144 HD13 -0.03 0.00 0.04 -0.04 0.93 0.90 2dumB1 LEU 144 HD23 -0.05 -0.04 -0.09 -0.04 0.89 0.68 2dumB1 ARG 145 H -0.13 0.33 -0.21 -0.55 8.46 7.89 2dumB1 ARG 145 HA -0.08 0.07 0.58 -0.75 4.34 4.17 2dumB1 ARG 145 HB2 -0.21 0.07 0.08 -0.04 1.90 1.80 2dumB1 ARG 145 HB3 -0.14 -0.04 -0.07 -0.04 1.80 1.51 2dumB1 ARG 145 HG2 -0.09 0.00 0.01 -0.04 1.67 1.56 2dumB1 ARG 145 HG3 -0.12 0.03 -0.02 -0.04 1.67 1.51 2dumB1 ARG 145 HD2 -0.08 -0.03 -0.02 -0.04 3.22 3.05 2dumB1 ARG 145 HD3 -0.12 -0.06 -0.04 -0.04 3.22 2.95 2dumB1 LYS 146 H -0.12 0.21 -0.32 -0.55 8.42 7.64 2dumB1 LYS 146 HA -0.07 0.16 0.59 -0.75 4.32 4.24 2dumB1 LYS 146 HB2 -0.32 0.24 0.13 -0.04 1.87 1.88 2dumB1 LYS 146 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 2dumB1 LYS 146 HG2 -0.04 -0.08 -0.01 -0.04 1.46 1.29 2dumB1 LYS 146 HG3 -0.05 0.03 0.04 -0.04 1.46 1.44 2dumB1 LYS 146 HD2 -0.26 0.02 -0.13 -0.04 1.69 1.28 2dumB1 LYS 146 HD3 -0.68 -0.05 -0.04 -0.04 1.68 0.86 2dumB1 LYS 146 HE2 -0.07 -0.05 -0.03 -0.04 2.99 2.80 2dumB1 LYS 146 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 2dumB1 THR 147 H -0.01 0.38 -0.03 -0.55 8.28 8.06 2dumB1 THR 147 HA 0.03 0.21 0.95 -0.75 4.39 4.83 2dumB1 THR 147 HB 0.02 -0.66 0.04 -0.04 4.32 3.67 2dumB1 THR 147 HG23 0.04 0.01 0.02 -0.04 1.22 1.25 2dumB1 LYS 148 H 0.02 0.11 0.17 -0.55 8.42 8.16 2dumB1 LYS 148 HA 0.00 0.21 0.73 -0.75 4.32 4.51 2dumB1 LYS 148 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 2dumB1 LYS 148 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2dumB1 LYS 148 HG2 0.02 0.01 0.03 -0.04 1.46 1.47 2dumB1 LYS 148 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 2dumB1 LYS 148 HD2 0.01 0.11 -0.22 -0.04 1.69 1.54 2dumB1 LYS 148 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 2dumB1 LYS 148 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2dumB1 LYS 148 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2dumB1 LYS 149 H 0.01 -0.07 -0.19 -0.55 8.42 7.62 2dumB1 LYS 149 HA 0.02 0.19 0.45 -0.75 4.32 4.22 2dumB1 LYS 149 HB2 0.02 -0.07 -0.17 -0.04 1.87 1.61 2dumB1 LYS 149 HB3 0.02 0.11 -0.14 -0.04 1.79 1.75 2dumB1 LYS 149 HG2 0.02 -0.18 -0.10 -0.04 1.46 1.16 2dumB1 LYS 149 HG3 0.02 -0.05 -0.20 -0.04 1.46 1.18 2dumB1 LYS 149 HD2 0.02 0.18 -0.16 -0.04 1.69 1.69 2dumB1 LYS 149 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.48 2dumB1 LYS 149 HE2 0.02 -0.13 -0.24 -0.04 2.99 2.59 2dumB1 LYS 149 HE3 0.02 0.08 -0.05 -0.04 2.99 2.99 2dumB1 PRO 150 HA 0.02 0.10 0.54 -0.51 4.44 4.58 2dumB1 PRO 150 HB2 0.05 -0.04 0.03 -0.04 2.28 2.27 2dumB1 PRO 150 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 2dumB1 PRO 150 HG2 0.03 0.20 0.17 -0.04 2.03 2.39 2dumB1 PRO 150 HG3 0.02 0.00 0.09 -0.04 2.03 2.10 2dumB1 PRO 150 HD2 0.03 0.10 -0.03 -0.04 3.68 3.74 2dumB1 PRO 150 HD3 0.02 0.11 0.17 -0.04 3.65 3.91 2dumB1 VAL 151 H 0.02 0.23 0.19 -0.55 8.24 8.13 2dumB1 VAL 151 HA 0.03 0.06 1.01 -0.75 4.13 4.47 2dumB1 VAL 151 HB -0.00 0.01 -0.00 -0.04 2.12 2.09 2dumB1 VAL 151 HG13 -0.00 0.04 -0.23 -0.04 0.97 0.74 2dumB1 VAL 151 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.70 2dumB1 LEU 152 H 0.04 0.64 0.24 -0.55 8.37 8.75 2dumB1 LEU 152 HA 0.05 0.16 0.97 -0.75 4.35 4.77 2dumB1 LEU 152 HB2 0.14 0.03 -0.05 -0.04 1.64 1.72 2dumB1 LEU 152 HB3 0.10 -0.02 0.05 -0.04 1.64 1.74 2dumB1 LEU 152 HG 0.11 -0.02 -0.51 -0.04 1.64 1.17 2dumB1 LEU 152 HD13 0.11 -0.00 -0.03 -0.04 0.93 0.97 2dumB1 LEU 152 HD23 0.26 -0.01 -0.14 -0.04 0.89 0.97 2dumB1 ILE 153 H 0.03 0.21 0.13 -0.55 8.25 8.08 2dumB1 ILE 153 HA 0.00 0.31 0.88 -0.75 4.18 4.61 2dumB1 ILE 153 HB 0.01 -0.03 0.07 -0.04 1.89 1.91 2dumB1 ILE 153 HG12 -0.02 -0.04 -0.08 -0.04 1.49 1.30 2dumB1 ILE 153 HG13 -0.02 0.05 -0.20 -0.04 1.21 1.00 2dumB1 ILE 153 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.66 2dumB1 ILE 153 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 2dumB1 ILE 154 H 0.03 0.47 0.33 -0.55 8.25 8.53 2dumB1 ILE 154 HA 0.06 0.23 1.02 -0.75 4.18 4.74 2dumB1 ILE 154 HB 0.11 0.02 -0.01 -0.04 1.89 1.97 2dumB1 ILE 154 HG12 0.16 -0.02 -0.13 -0.04 1.49 1.45 2dumB1 ILE 154 HG13 0.11 -0.09 -0.11 -0.04 1.21 1.08 2dumB1 ILE 154 HG23 0.16 0.03 -0.32 -0.04 0.93 0.76 2dumB1 ILE 154 HD13 0.19 0.07 -0.12 -0.04 0.88 0.98 2dumB1 LYS 155 H 0.04 0.20 0.06 -0.55 8.42 8.17 2dumB1 LYS 155 HA 0.04 0.03 0.99 -0.75 4.32 4.62 2dumB1 LYS 155 HB2 0.01 0.04 0.20 -0.04 1.87 2.09 2dumB1 LYS 155 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 2dumB1 LYS 155 HG2 0.04 -0.04 -0.06 -0.04 1.46 1.36 2dumB1 LYS 155 HG3 0.03 -0.07 -0.49 -0.04 1.46 0.89 2dumB1 LYS 155 HD2 0.04 0.03 -0.08 -0.04 1.69 1.64 2dumB1 LYS 155 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 2dumB1 LYS 155 HE2 0.20 0.10 -0.05 -0.04 2.99 3.20 2dumB1 LYS 155 HE3 0.07 -0.03 -0.08 -0.04 2.99 2.91 2dumB1 GLU 156 H -0.01 0.12 0.16 -0.55 8.60 8.32 2dumB1 GLU 156 HA 0.03 0.19 0.98 -0.75 4.29 4.73 2dumB1 GLU 156 HB2 -0.03 -0.04 0.15 -0.04 2.09 2.13 2dumB1 GLU 156 HB3 -0.01 0.15 0.16 -0.04 1.99 2.25 2dumB1 GLU 156 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.27 2dumB1 GLU 156 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 2dumB1 VAL 157 H 0.01 0.03 0.14 -0.55 8.24 7.87 2dumB1 VAL 157 HA -0.00 0.16 0.55 -0.75 4.13 4.08 2dumB1 VAL 157 HB 0.00 -0.06 0.04 -0.04 2.12 2.06 2dumB1 VAL 157 HG13 -0.01 -0.00 0.04 -0.04 0.97 0.96 2dumB1 VAL 157 HG23 0.01 0.02 0.06 -0.04 0.95 0.99 2dumB1 ASP 158 H -0.01 0.18 0.04 -0.55 8.40 8.06 2dumB1 ASP 158 HA -0.02 0.28 1.40 -0.75 4.63 5.54 2dumB1 ASP 158 HB2 -0.01 0.03 -0.02 -0.04 2.71 2.67 2dumB1 ASP 158 HB3 -0.02 0.06 -0.10 -0.04 2.70 2.61 2dumB1 GLU 159 H -0.01 0.17 -0.14 -0.55 8.60 8.07 2dumB1 GLU 159 HA -0.01 0.04 0.12 -0.75 4.29 3.69 2dumB1 GLU 159 HB2 -0.01 0.03 -0.02 -0.04 2.09 2.05 2dumB1 GLU 159 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 2dumB1 GLU 159 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2dumB1 GLU 159 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.30