============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 17 1.000 -4.471 10.591 -0.086 -99.200 -91.000 PHE 41 1.000 3.513 -7.159 0.028 -99.200 -91.000 HIS 46 0.900 6.793 -0.747 -12.417 -99.200 -91.000 PHE 47 1.000 -0.030 1.306 -8.290 -99.200 -91.000 PHE 70 1.000 -2.610 -1.350 3.310 -99.200 -91.000 TYR 89 0.840 -11.341 -7.048 0.054 -99.200 -91.000 HIS 91 0.900 -3.541 -9.124 -7.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbhA19 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.62 2dbhA19 GLY 1 HA3 -0.00 -0.01 0.11 -0.51 4.01 3.60 2dbhA19 SER 2 H -0.00 0.13 0.08 -0.55 8.46 8.13 2dbhA19 SER 2 HA -0.00 0.16 0.89 -0.75 4.49 4.79 2dbhA19 SER 2 HB2 -0.00 -0.00 0.14 -0.04 3.95 4.04 2dbhA19 SER 2 HB3 -0.00 -0.06 -0.01 -0.04 3.93 3.81 2dbhA19 SER 3 H -0.00 0.21 0.01 -0.55 8.46 8.13 2dbhA19 SER 3 HA -0.00 0.20 0.69 -0.75 4.49 4.62 2dbhA19 SER 3 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 2dbhA19 SER 3 HB3 -0.00 0.07 -0.17 -0.04 3.93 3.78 2dbhA19 GLY 4 H -0.00 0.10 0.03 -0.55 8.43 8.01 2dbhA19 GLY 4 HA2 -0.00 0.24 0.90 -0.51 4.01 4.64 2dbhA19 GLY 4 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 2dbhA19 SER 5 H -0.00 -0.07 0.17 -0.55 8.46 8.01 2dbhA19 SER 5 HA -0.00 0.23 0.77 -0.75 4.49 4.74 2dbhA19 SER 5 HB2 -0.00 0.00 -0.17 -0.04 3.95 3.74 2dbhA19 SER 5 HB3 -0.00 -0.06 0.03 -0.04 3.93 3.87 2dbhA19 SER 6 H -0.00 -0.06 0.18 -0.55 8.46 8.04 2dbhA19 SER 6 HA -0.00 0.24 0.79 -0.75 4.49 4.77 2dbhA19 SER 6 HB2 -0.00 0.00 0.08 -0.04 3.95 4.00 2dbhA19 SER 6 HB3 -0.00 -0.12 0.15 -0.04 3.93 3.92 2dbhA19 GLY 7 H -0.00 0.00 0.14 -0.55 8.43 8.02 2dbhA19 GLY 7 HA2 -0.00 0.09 0.33 -0.51 4.01 3.92 2dbhA19 GLY 7 HA3 -0.00 0.14 0.49 -0.51 4.01 4.14 2dbhA19 SER 8 H -0.00 -0.03 0.16 -0.55 8.46 8.03 2dbhA19 SER 8 HA -0.01 0.25 0.76 -0.75 4.49 4.74 2dbhA19 SER 8 HB2 -0.01 -0.10 0.05 -0.04 3.95 3.85 2dbhA19 SER 8 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 2dbhA19 SER 9 H -0.01 0.02 0.01 -0.55 8.46 7.93 2dbhA19 SER 9 HA -0.01 0.07 0.41 -0.75 4.49 4.21 2dbhA19 SER 9 HB2 -0.00 0.00 -0.03 -0.04 3.95 3.88 2dbhA19 SER 9 HB3 -0.00 0.18 0.10 -0.04 3.93 4.17 2dbhA19 ALA 10 H -0.01 0.16 -0.01 -0.55 8.40 8.00 2dbhA19 ALA 10 HA -0.01 0.07 0.66 -0.75 4.34 4.30 2dbhA19 ALA 10 HB3 -0.01 0.05 0.03 -0.04 1.41 1.44 2dbhA19 LEU 11 H -0.03 0.11 0.03 -0.55 8.37 7.93 2dbhA19 LEU 11 HA -0.05 -0.03 0.39 -0.75 4.35 3.91 2dbhA19 LEU 11 HB2 -0.03 0.05 -0.39 -0.04 1.64 1.22 2dbhA19 LEU 11 HB3 -0.04 0.03 0.17 -0.04 1.64 1.76 2dbhA19 LEU 11 HG -0.10 -0.00 0.09 -0.04 1.64 1.58 2dbhA19 LEU 11 HD13 -0.07 0.02 -0.00 -0.04 0.93 0.84 2dbhA19 LEU 11 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.76 2dbhA19 SER 12 H -0.04 0.16 0.01 -0.55 8.46 8.04 2dbhA19 SER 12 HA -0.02 0.12 0.62 -0.75 4.49 4.46 2dbhA19 SER 12 HB2 -0.02 -0.17 -0.10 -0.04 3.95 3.62 2dbhA19 SER 12 HB3 -0.01 0.06 -0.04 -0.04 3.93 3.90 2dbhA19 ARG 13 H -0.02 0.20 0.11 -0.55 8.46 8.19 2dbhA19 ARG 13 HA -0.01 0.04 0.32 -0.75 4.34 3.93 2dbhA19 ARG 13 HB2 -0.01 -0.03 -0.44 -0.04 1.90 1.39 2dbhA19 ARG 13 HB3 -0.01 0.04 0.27 -0.04 1.80 2.06 2dbhA19 ARG 13 HG2 -0.00 0.02 0.07 -0.04 1.67 1.71 2dbhA19 ARG 13 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 2dbhA19 ARG 13 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2dbhA19 ARG 13 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 2dbhA19 ASN 14 H -0.04 0.10 -0.22 -0.55 8.53 7.82 2dbhA19 ASN 14 HA -0.03 0.13 0.46 -0.75 4.76 4.56 2dbhA19 ASN 14 HB2 -0.03 0.18 -0.42 -0.04 2.88 2.58 2dbhA19 ASN 14 HB3 -0.05 -0.12 -0.19 -0.04 2.79 2.39 2dbhA19 ASN 14 HD21 -0.01 0.06 0.00 -0.04 7.03 7.03 2dbhA19 ASN 14 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 2dbhA19 GLY 15 H -0.07 0.24 0.07 -0.55 8.43 8.12 2dbhA19 GLY 15 HA2 -0.33 0.14 0.90 -0.51 4.01 4.21 2dbhA19 GLY 15 HA3 -0.27 0.07 0.32 -0.51 4.01 3.61 2dbhA19 SER 16 H -0.32 0.22 -0.02 -0.55 8.46 7.79 2dbhA19 SER 16 HA -0.12 0.26 0.92 -0.75 4.49 4.80 2dbhA19 SER 16 HB2 -0.08 -0.05 -0.11 -0.04 3.95 3.66 2dbhA19 SER 16 HB3 -0.08 -0.00 0.13 -0.04 3.93 3.94 2dbhA19 PHE 17 H -0.14 0.32 -0.02 -0.55 8.34 7.94 2dbhA19 PHE 17 HA 0.02 0.04 0.48 -0.75 4.62 4.41 2dbhA19 PHE 17 HB2 0.01 0.31 0.12 -0.04 3.15 3.55 2dbhA19 PHE 17 HB3 0.01 -0.10 -0.05 -0.04 3.06 2.87 2dbhA19 PHE 17 HD2 0.01 0.19 -0.02 -0.04 7.28 7.42 2dbhA19 PHE 17 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 2dbhA19 PHE 17 HZ 0.01 0.08 -0.09 -0.04 7.32 7.28 2dbhA19 ILE 18 H 0.20 0.31 0.12 -0.55 8.25 8.33 2dbhA19 ILE 18 HA 0.12 0.14 0.87 -0.75 4.18 4.55 2dbhA19 ILE 18 HB 0.15 0.04 0.07 -0.04 1.89 2.11 2dbhA19 ILE 18 HG12 0.08 0.11 -0.22 -0.04 1.49 1.42 2dbhA19 ILE 18 HG13 0.12 -0.09 -0.31 -0.04 1.21 0.89 2dbhA19 ILE 18 HG23 0.28 0.03 -0.04 -0.04 0.93 1.16 2dbhA19 ILE 18 HD13 -0.12 0.02 -0.14 -0.04 0.88 0.60 2dbhA19 THR 19 H 0.10 0.08 0.08 -0.55 8.28 8.00 2dbhA19 THR 19 HA 0.06 0.30 0.82 -0.75 4.39 4.81 2dbhA19 THR 19 HB 0.04 -0.26 0.11 -0.04 4.32 4.17 2dbhA19 THR 19 HG23 0.02 0.05 0.10 -0.04 1.22 1.35 2dbhA19 LYS 20 H 0.03 0.17 0.18 -0.55 8.42 8.25 2dbhA19 LYS 20 HA 0.03 0.24 0.65 -0.75 4.32 4.48 2dbhA19 LYS 20 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 2dbhA19 LYS 20 HB3 0.02 0.07 0.08 -0.04 1.79 1.93 2dbhA19 LYS 20 HG2 0.02 -0.14 0.16 -0.04 1.46 1.46 2dbhA19 LYS 20 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 2dbhA19 LYS 20 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2dbhA19 LYS 20 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 2dbhA19 LYS 20 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2dbhA19 LYS 20 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2dbhA19 GLU 21 H 0.02 0.06 0.07 -0.55 8.60 8.20 2dbhA19 GLU 21 HA 0.00 0.17 0.50 -0.75 4.29 4.21 2dbhA19 GLU 21 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 2dbhA19 GLU 21 HB3 0.02 0.07 -0.03 -0.04 1.99 2.00 2dbhA19 GLU 21 HG2 0.01 0.06 0.00 -0.04 2.34 2.37 2dbhA19 GLU 21 HG3 0.00 0.01 0.07 -0.04 2.34 2.39 2dbhA19 LYS 22 H 0.04 0.01 -0.25 -0.55 8.42 7.67 2dbhA19 LYS 22 HA 0.04 0.15 0.38 -0.75 4.32 4.14 2dbhA19 LYS 22 HB2 0.07 -0.11 0.08 -0.04 1.87 1.87 2dbhA19 LYS 22 HB3 0.13 0.09 -0.07 -0.04 1.79 1.90 2dbhA19 LYS 22 HG2 0.14 0.06 -0.00 -0.04 1.46 1.61 2dbhA19 LYS 22 HG3 0.08 0.03 0.05 -0.04 1.46 1.58 2dbhA19 LYS 22 HD2 0.08 -0.09 0.05 -0.04 1.69 1.70 2dbhA19 LYS 22 HD3 0.09 0.08 0.02 -0.04 1.68 1.82 2dbhA19 LYS 22 HE2 0.05 0.06 0.01 -0.04 2.99 3.07 2dbhA19 LYS 22 HE3 0.06 0.03 -0.00 -0.04 2.99 3.03 2dbhA19 LYS 23 H 0.01 0.13 -0.60 -0.55 8.42 7.40 2dbhA19 LYS 23 HA -0.37 0.10 0.44 -0.75 4.32 3.73 2dbhA19 LYS 23 HB2 -0.04 0.10 0.11 -0.04 1.87 2.00 2dbhA19 LYS 23 HB3 -0.17 0.01 -0.02 -0.04 1.79 1.56 2dbhA19 LYS 23 HG2 -0.22 -0.00 0.01 -0.04 1.46 1.21 2dbhA19 LYS 23 HG3 0.15 -0.05 -0.05 -0.04 1.46 1.46 2dbhA19 LYS 23 HD2 0.20 0.00 -0.14 -0.04 1.69 1.72 2dbhA19 LYS 23 HD3 0.06 0.03 0.03 -0.04 1.68 1.77 2dbhA19 LYS 23 HE2 0.09 0.05 -0.01 -0.04 2.99 3.08 2dbhA19 LYS 23 HE3 0.13 -0.01 -0.23 -0.04 2.99 2.84 2dbhA19 ASP 24 H -0.05 0.24 -0.33 -0.55 8.40 7.71 2dbhA19 ASP 24 HA -0.08 0.07 0.54 -0.75 4.63 4.41 2dbhA19 ASP 24 HB2 -0.03 0.09 0.16 -0.04 2.71 2.88 2dbhA19 ASP 24 HB3 -0.02 0.07 0.02 -0.04 2.70 2.72 2dbhA19 THR 25 H -0.03 0.35 -0.21 -0.55 8.28 7.84 2dbhA19 THR 25 HA -0.01 0.07 0.40 -0.75 4.39 4.09 2dbhA19 THR 25 HB 0.02 0.11 0.07 -0.04 4.32 4.47 2dbhA19 THR 25 HG23 0.04 0.00 0.00 -0.04 1.22 1.23 2dbhA19 VAL 26 H -0.10 0.22 -0.48 -0.55 8.24 7.34 2dbhA19 VAL 26 HA -0.08 0.14 0.47 -0.75 4.13 3.90 2dbhA19 VAL 26 HB -0.30 0.07 0.07 -0.04 2.12 1.91 2dbhA19 VAL 26 HG13 -0.11 -0.01 -0.04 -0.04 0.97 0.77 2dbhA19 VAL 26 HG23 -0.03 0.04 0.05 -0.04 0.95 0.96 2dbhA19 LEU 27 H -0.14 0.33 -0.12 -0.55 8.37 7.90 2dbhA19 LEU 27 HA -0.08 0.03 0.45 -0.75 4.35 4.00 2dbhA19 LEU 27 HB2 -0.07 0.09 0.07 -0.04 1.64 1.68 2dbhA19 LEU 27 HB3 -0.06 -0.05 0.06 -0.04 1.64 1.55 2dbhA19 LEU 27 HG -0.18 0.28 0.16 -0.04 1.64 1.86 2dbhA19 LEU 27 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.77 2dbhA19 LEU 27 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.73 2dbhA19 ARG 28 H -0.05 0.44 -0.37 -0.55 8.46 7.93 2dbhA19 ARG 28 HA -0.02 -0.01 0.35 -0.75 4.34 3.91 2dbhA19 ARG 28 HB2 -0.02 0.20 0.13 -0.04 1.90 2.17 2dbhA19 ARG 28 HB3 -0.01 0.13 -0.00 -0.04 1.80 1.87 2dbhA19 ARG 28 HG2 -0.01 0.00 0.04 -0.04 1.67 1.67 2dbhA19 ARG 28 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.58 2dbhA19 ARG 28 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 2dbhA19 ARG 28 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 2dbhA19 GLN 29 H -0.04 0.27 -0.53 -0.55 8.47 7.62 2dbhA19 GLN 29 HA -0.01 0.13 0.57 -0.75 4.36 4.30 2dbhA19 GLN 29 HB2 -0.05 0.11 0.12 -0.04 2.15 2.28 2dbhA19 GLN 29 HB3 -0.02 0.01 0.01 -0.04 2.02 1.98 2dbhA19 GLN 29 HG2 0.02 0.01 0.02 -0.04 2.40 2.41 2dbhA19 GLN 29 HG3 0.01 0.06 0.03 -0.04 2.39 2.45 2dbhA19 GLN 29 HE21 0.06 0.01 0.07 -0.04 6.97 7.07 2dbhA19 GLN 29 HE22 0.23 0.10 0.06 -0.04 7.69 8.03 2dbhA19 VAL 30 H -0.05 0.19 -0.19 -0.55 8.24 7.64 2dbhA19 VAL 30 HA -0.03 0.13 0.42 -0.75 4.13 3.90 2dbhA19 VAL 30 HB -0.04 0.02 0.07 -0.04 2.12 2.13 2dbhA19 VAL 30 HG13 -0.03 -0.05 -0.02 -0.04 0.97 0.83 2dbhA19 VAL 30 HG23 -0.07 0.06 0.01 -0.04 0.95 0.90 2dbhA19 ARG 31 H -0.03 0.66 -0.14 -0.55 8.46 8.40 2dbhA19 ARG 31 HA -0.01 -0.07 0.33 -0.75 4.34 3.84 2dbhA19 ARG 31 HB2 -0.02 0.14 0.06 -0.04 1.90 2.04 2dbhA19 ARG 31 HB3 -0.01 -0.06 -0.03 -0.04 1.80 1.66 2dbhA19 ARG 31 HG2 -0.02 -0.08 -0.00 -0.04 1.67 1.53 2dbhA19 ARG 31 HG3 -0.02 -0.04 -0.00 -0.04 1.67 1.57 2dbhA19 ARG 31 HD2 -0.03 -0.11 -0.43 -0.04 3.22 2.61 2dbhA19 ARG 31 HD3 -0.02 0.04 -0.10 -0.04 3.22 3.10 2dbhA19 LEU 32 H -0.01 0.21 -0.74 -0.55 8.37 7.28 2dbhA19 LEU 32 HA -0.01 0.02 0.65 -0.75 4.35 4.26 2dbhA19 LEU 32 HB2 -0.00 0.15 0.14 -0.04 1.64 1.89 2dbhA19 LEU 32 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 2dbhA19 LEU 32 HG -0.01 0.06 -0.03 -0.04 1.64 1.62 2dbhA19 LEU 32 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 2dbhA19 LEU 32 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 2dbhA19 ASP 33 H -0.00 0.21 0.01 -0.55 8.40 8.07 2dbhA19 ASP 33 HA -0.00 -0.07 0.39 -0.75 4.63 4.19 2dbhA19 ASP 33 HB2 -0.00 0.21 0.17 -0.04 2.71 3.04 2dbhA19 ASP 33 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.75 2dbhA19 PRO 34 HA -0.01 0.08 0.32 -0.51 4.44 4.31 2dbhA19 PRO 34 HB2 -0.00 -0.00 -0.08 -0.04 2.28 2.16 2dbhA19 PRO 34 HB3 -0.01 -0.13 0.08 -0.04 2.02 1.93 2dbhA19 PRO 34 HG2 0.00 -0.07 0.05 -0.04 2.03 1.97 2dbhA19 PRO 34 HG3 -0.01 0.13 0.05 -0.04 2.03 2.16 2dbhA19 PRO 34 HD2 -0.00 0.03 0.15 -0.04 3.68 3.81 2dbhA19 PRO 34 HD3 -0.00 0.14 0.12 -0.04 3.65 3.87 2dbhA19 CYS 35 H -0.02 -0.06 0.08 -0.55 8.50 7.95 2dbhA19 CYS 35 HA -0.00 0.25 0.88 -0.75 4.58 4.95 2dbhA19 CYS 35 HB2 -0.01 0.10 -0.06 -0.04 2.97 2.96 2dbhA19 CYS 35 HB3 -0.01 -0.07 0.11 -0.04 2.97 2.96 2dbhA19 ASP 36 H -0.03 0.16 0.07 -0.55 8.40 8.05 2dbhA19 ASP 36 HA -0.01 0.02 0.48 -0.75 4.63 4.37 2dbhA19 ASP 36 HB2 -0.01 0.19 -0.36 -0.04 2.71 2.49 2dbhA19 ASP 36 HB3 -0.03 -0.01 0.09 -0.04 2.70 2.71 2dbhA19 LEU 37 H -0.00 0.21 0.09 -0.55 8.37 8.13 2dbhA19 LEU 37 HA -0.16 0.24 0.84 -0.75 4.35 4.52 2dbhA19 LEU 37 HB2 0.10 0.03 0.07 -0.04 1.64 1.81 2dbhA19 LEU 37 HB3 -0.31 0.05 0.14 -0.04 1.64 1.48 2dbhA19 LEU 37 HG -0.02 -0.14 -0.07 -0.04 1.64 1.37 2dbhA19 LEU 37 HD13 0.06 0.03 -0.12 -0.04 0.93 0.86 2dbhA19 LEU 37 HD23 -0.10 0.04 -0.08 -0.04 0.89 0.71 2dbhA19 GLN 38 H -0.03 0.13 -0.31 -0.55 8.47 7.70 2dbhA19 GLN 38 HA 0.09 0.14 0.54 -0.75 4.36 4.37 2dbhA19 GLN 38 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.21 2dbhA19 GLN 38 HB3 -0.03 0.08 0.03 -0.04 2.02 2.06 2dbhA19 GLN 38 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 2dbhA19 GLN 38 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 2dbhA19 GLN 38 HE21 0.07 -0.00 0.01 -0.04 6.97 7.02 2dbhA19 GLN 38 HE22 0.05 0.02 0.02 -0.04 7.69 7.74 2dbhA19 PRO 39 HA -0.23 0.08 0.35 -0.51 4.44 4.13 2dbhA19 PRO 39 HB2 -1.61 0.10 -0.07 -0.04 2.28 0.66 2dbhA19 PRO 39 HB3 -0.36 0.06 0.08 -0.04 2.02 1.76 2dbhA19 PRO 39 HG2 -0.25 0.10 -0.02 -0.04 2.03 1.82 2dbhA19 PRO 39 HG3 -0.14 0.13 0.03 -0.04 2.03 2.01 2dbhA19 PRO 39 HD2 -0.10 -0.07 -0.00 -0.04 3.68 3.46 2dbhA19 PRO 39 HD3 -0.09 0.17 0.11 -0.04 3.65 3.80 2dbhA19 ILE 40 H -0.24 0.08 -0.65 -0.55 8.25 6.88 2dbhA19 ILE 40 HA -0.10 0.13 0.30 -0.75 4.18 3.76 2dbhA19 ILE 40 HB -0.51 0.06 -0.03 -0.04 1.89 1.36 2dbhA19 ILE 40 HG12 -0.08 0.09 -0.06 -0.04 1.49 1.40 2dbhA19 ILE 40 HG13 -0.18 -0.06 0.01 -0.04 1.21 0.94 2dbhA19 ILE 40 HG23 -0.25 -0.00 -0.09 -0.04 0.93 0.55 2dbhA19 ILE 40 HD13 -0.17 0.04 0.06 -0.04 0.88 0.78 2dbhA19 PHE 41 H -0.10 0.31 -0.31 -0.55 8.34 7.69 2dbhA19 PHE 41 HA -0.02 0.12 0.66 -0.75 4.62 4.62 2dbhA19 PHE 41 HB2 -0.03 0.13 0.21 -0.04 3.15 3.42 2dbhA19 PHE 41 HB3 -0.01 -0.02 -0.01 -0.04 3.06 2.98 2dbhA19 PHE 41 HD2 -0.01 0.03 0.04 -0.04 7.28 7.30 2dbhA19 PHE 41 HE2 0.02 -0.05 -0.06 -0.04 7.38 7.25 2dbhA19 PHE 41 HZ 0.02 -0.08 -0.06 -0.04 7.32 7.16 2dbhA19 ASP 42 H 0.07 0.64 0.10 -0.55 8.40 8.66 2dbhA19 ASP 42 HA 0.08 0.04 0.37 -0.75 4.63 4.36 2dbhA19 ASP 42 HB2 -0.02 0.00 0.07 -0.04 2.71 2.73 2dbhA19 ASP 42 HB3 0.03 0.02 -0.02 -0.04 2.70 2.69 2dbhA19 ASP 43 H 0.01 0.25 -0.70 -0.55 8.40 7.41 2dbhA19 ASP 43 HA 0.13 0.10 0.56 -0.75 4.63 4.67 2dbhA19 ASP 43 HB2 0.14 0.28 0.10 -0.04 2.71 3.18 2dbhA19 ASP 43 HB3 -0.00 0.04 -0.06 -0.04 2.70 2.64 2dbhA19 MET 44 H 0.04 0.27 -0.28 -0.55 8.47 7.95 2dbhA19 MET 44 HA -0.13 0.12 0.80 -0.75 4.52 4.56 2dbhA19 MET 44 HB2 0.06 0.07 0.10 -0.04 2.15 2.33 2dbhA19 MET 44 HB3 -0.07 -0.08 0.12 -0.04 2.03 1.96 2dbhA19 MET 44 HG2 -0.14 0.29 0.08 -0.04 2.63 2.82 2dbhA19 MET 44 HG3 -0.17 -0.03 0.04 -0.04 2.56 2.36 2dbhA19 MET 44 HE3 -0.43 -0.02 -0.02 -0.04 2.10 1.60 2dbhA19 LEU 45 H 0.13 0.41 -0.16 -0.55 8.37 8.20 2dbhA19 LEU 45 HA 0.07 0.01 0.33 -0.75 4.35 4.00 2dbhA19 LEU 45 HB2 0.08 0.12 0.08 -0.04 1.64 1.87 2dbhA19 LEU 45 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.52 2dbhA19 LEU 45 HG 0.09 0.10 -0.27 -0.04 1.64 1.53 2dbhA19 LEU 45 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2dbhA19 LEU 45 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2dbhA19 HIS 46 H 0.29 0.13 -0.54 -0.55 8.41 7.74 2dbhA19 HIS 46 HA 0.05 0.16 0.60 -0.75 4.63 4.68 2dbhA19 HIS 46 HB2 0.12 0.03 0.01 -0.04 3.26 3.38 2dbhA19 HIS 46 HB3 0.01 0.01 -0.10 -0.04 3.20 3.08 2dbhA19 HIS 46 HD2 -0.02 0.02 0.05 -0.04 6.97 6.97 2dbhA19 HIS 46 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2dbhA19 PHE 47 H 0.52 0.04 -0.30 -0.55 8.34 8.05 2dbhA19 PHE 47 HA 0.03 0.02 0.42 -0.75 4.62 4.33 2dbhA19 PHE 47 HB2 0.02 0.11 0.21 -0.04 3.15 3.45 2dbhA19 PHE 47 HB3 -0.02 -0.10 0.04 -0.04 3.06 2.94 2dbhA19 PHE 47 HD2 0.01 -0.09 0.10 -0.04 7.28 7.26 2dbhA19 PHE 47 HE2 -0.00 0.02 0.02 -0.04 7.38 7.38 2dbhA19 PHE 47 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 2dbhA19 LEU 48 H 0.16 0.32 -0.33 -0.55 8.37 7.97 2dbhA19 LEU 48 HA 0.06 0.05 0.58 -0.75 4.35 4.28 2dbhA19 LEU 48 HB2 0.05 0.13 -0.04 -0.04 1.64 1.74 2dbhA19 LEU 48 HB3 0.03 -0.15 0.03 -0.04 1.64 1.52 2dbhA19 LEU 48 HG 0.08 0.05 -0.05 -0.04 1.64 1.69 2dbhA19 LEU 48 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 2dbhA19 LEU 48 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.83 2dbhA19 ASN 49 H 0.02 0.01 0.14 -0.55 8.53 8.15 2dbhA19 ASN 49 HA 0.00 0.37 0.83 -0.75 4.76 5.21 2dbhA19 ASN 49 HB2 0.00 -0.03 0.14 -0.04 2.88 2.96 2dbhA19 ASN 49 HB3 -0.00 -0.17 0.11 -0.04 2.79 2.69 2dbhA19 ASN 49 HD21 0.00 -0.04 0.01 -0.04 7.03 6.96 2dbhA19 ASN 49 HD22 -0.00 0.04 -0.00 -0.04 7.74 7.73 2dbhA19 PRO 50 HA -0.02 0.15 0.39 -0.51 4.44 4.45 2dbhA19 PRO 50 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 2dbhA19 PRO 50 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 2dbhA19 PRO 50 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.07 2dbhA19 PRO 50 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 2dbhA19 PRO 50 HD2 -0.01 0.08 0.26 -0.04 3.68 3.98 2dbhA19 PRO 50 HD3 -0.01 0.26 0.21 -0.04 3.65 4.07 2dbhA19 GLU 51 H -0.01 0.14 -0.15 -0.55 8.60 8.04 2dbhA19 GLU 51 HA -0.01 0.16 0.51 -0.75 4.29 4.20 2dbhA19 GLU 51 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 2dbhA19 GLU 51 HB3 -0.00 0.03 -0.04 -0.04 1.99 1.94 2dbhA19 GLU 51 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 2dbhA19 GLU 51 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 2dbhA19 GLU 52 H -0.00 0.04 -0.30 -0.55 8.60 7.80 2dbhA19 GLU 52 HA 0.00 0.13 0.50 -0.75 4.29 4.17 2dbhA19 GLU 52 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 2dbhA19 GLU 52 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 2dbhA19 GLU 52 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 2dbhA19 GLU 52 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 2dbhA19 LEU 53 H -0.01 0.50 -0.19 -0.55 8.37 8.12 2dbhA19 LEU 53 HA -0.02 0.04 0.36 -0.75 4.35 3.98 2dbhA19 LEU 53 HB2 -0.02 0.13 0.09 -0.04 1.64 1.80 2dbhA19 LEU 53 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.53 2dbhA19 LEU 53 HG -0.01 0.18 -0.12 -0.04 1.64 1.65 2dbhA19 LEU 53 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.80 2dbhA19 LEU 53 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2dbhA19 ARG 54 H -0.01 0.26 -0.57 -0.55 8.46 7.58 2dbhA19 ARG 54 HA -0.02 0.05 0.37 -0.75 4.34 3.99 2dbhA19 ARG 54 HB2 -0.01 0.04 0.11 -0.04 1.90 2.00 2dbhA19 ARG 54 HB3 -0.01 0.16 0.05 -0.04 1.80 1.97 2dbhA19 ARG 54 HG2 -0.01 0.00 -0.07 -0.04 1.67 1.55 2dbhA19 ARG 54 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 2dbhA19 ARG 54 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 2dbhA19 ARG 54 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 2dbhA19 VAL 55 H -0.01 0.33 -0.41 -0.55 8.24 7.61 2dbhA19 VAL 55 HA -0.01 0.06 0.45 -0.75 4.13 3.89 2dbhA19 VAL 55 HB 0.01 0.12 0.07 -0.04 2.12 2.27 2dbhA19 VAL 55 HG13 0.01 -0.01 0.02 -0.04 0.97 0.94 2dbhA19 VAL 55 HG23 0.00 0.00 0.07 -0.04 0.95 0.99 2dbhA19 ILE 56 H -0.02 0.24 -0.27 -0.55 8.25 7.65 2dbhA19 ILE 56 HA -0.03 0.11 0.71 -0.75 4.18 4.21 2dbhA19 ILE 56 HB -0.06 0.06 0.04 -0.04 1.89 1.89 2dbhA19 ILE 56 HG12 0.02 -0.06 -0.22 -0.04 1.49 1.19 2dbhA19 ILE 56 HG13 -0.00 0.03 -0.08 -0.04 1.21 1.12 2dbhA19 ILE 56 HG23 -0.13 0.01 0.01 -0.04 0.93 0.79 2dbhA19 ILE 56 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 2dbhA19 GLU 57 H -0.04 0.63 0.03 -0.55 8.60 8.67 2dbhA19 GLU 57 HA -0.07 0.05 0.35 -0.75 4.29 3.86 2dbhA19 GLU 57 HB2 -0.04 0.05 0.12 -0.04 2.09 2.18 2dbhA19 GLU 57 HB3 -0.04 -0.02 -0.10 -0.04 1.99 1.79 2dbhA19 GLU 57 HG2 -0.05 -0.01 0.00 -0.04 2.34 2.24 2dbhA19 GLU 57 HG3 -0.05 0.00 -0.02 -0.04 2.34 2.22 2dbhA19 GLU 58 H -0.03 0.24 -0.46 -0.55 8.60 7.81 2dbhA19 GLU 58 HA -0.02 -0.01 0.30 -0.75 4.29 3.81 2dbhA19 GLU 58 HB2 -0.02 0.09 -0.02 -0.04 2.09 2.11 2dbhA19 GLU 58 HB3 -0.01 -0.07 -0.02 -0.04 1.99 1.84 2dbhA19 GLU 58 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 2dbhA19 GLU 58 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 2dbhA19 ILE 59 H -0.04 0.18 -0.50 -0.55 8.25 7.35 2dbhA19 ILE 59 HA -0.02 0.00 0.48 -0.75 4.18 3.89 2dbhA19 ILE 59 HB -0.05 0.14 0.11 -0.04 1.89 2.05 2dbhA19 ILE 59 HG12 -0.01 -0.05 -0.04 -0.04 1.49 1.34 2dbhA19 ILE 59 HG13 -0.02 0.10 0.05 -0.04 1.21 1.30 2dbhA19 ILE 59 HG23 -0.02 -0.09 -0.22 -0.04 0.93 0.57 2dbhA19 ILE 59 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 2dbhA19 PRO 60 HA -0.04 0.15 0.42 -0.51 4.44 4.46 2dbhA19 PRO 60 HB2 -0.02 -0.05 -0.01 -0.04 2.28 2.17 2dbhA19 PRO 60 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 2dbhA19 PRO 60 HG2 -0.01 -0.15 0.15 -0.04 2.03 1.98 2dbhA19 PRO 60 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 2dbhA19 PRO 60 HD2 -0.02 -0.04 0.27 -0.04 3.68 3.85 2dbhA19 PRO 60 HD3 -0.02 0.47 0.38 -0.04 3.65 4.44 2dbhA19 GLN 61 H -0.02 0.09 -0.01 -0.55 8.47 7.98 2dbhA19 GLN 61 HA -0.00 0.07 0.40 -0.75 4.36 4.07 2dbhA19 GLN 61 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 2dbhA19 GLN 61 HB3 0.00 -0.28 -0.02 -0.04 2.02 1.68 2dbhA19 GLN 61 HG2 -0.00 0.07 0.07 -0.04 2.40 2.49 2dbhA19 GLN 61 HG3 -0.00 0.07 0.05 -0.04 2.39 2.47 2dbhA19 GLN 61 HE21 0.00 0.06 0.05 -0.04 6.97 7.03 2dbhA19 GLN 61 HE22 0.00 0.05 0.05 -0.04 7.69 7.75 2dbhA19 ALA 62 H 0.02 0.11 0.20 -0.55 8.40 8.19 2dbhA19 ALA 62 HA 0.03 0.28 0.64 -0.75 4.34 4.54 2dbhA19 ALA 62 HB3 0.10 0.03 0.09 -0.04 1.41 1.58 2dbhA19 GLU 63 H 0.04 0.09 0.08 -0.55 8.60 8.27 2dbhA19 GLU 63 HA 0.05 0.12 0.39 -0.75 4.29 4.10 2dbhA19 GLU 63 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 2dbhA19 GLU 63 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 2dbhA19 GLU 63 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.15 2dbhA19 GLU 63 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2dbhA19 ASP 64 H 0.02 0.03 -0.34 -0.55 8.40 7.57 2dbhA19 ASP 64 HA 0.01 0.12 0.45 -0.75 4.63 4.45 2dbhA19 ASP 64 HB2 0.00 -0.04 0.02 -0.04 2.71 2.65 2dbhA19 ASP 64 HB3 0.00 0.10 -0.12 -0.04 2.70 2.65 2dbhA19 LYS 65 H 0.04 0.10 -0.62 -0.55 8.42 7.38 2dbhA19 LYS 65 HA -0.03 0.09 0.38 -0.75 4.32 4.02 2dbhA19 LYS 65 HB2 -0.08 0.17 0.27 -0.04 1.87 2.19 2dbhA19 LYS 65 HB3 -0.34 -0.06 0.01 -0.04 1.79 1.35 2dbhA19 LYS 65 HG2 -0.45 -0.15 -0.01 -0.04 1.46 0.81 2dbhA19 LYS 65 HG3 -0.15 0.08 0.12 -0.04 1.46 1.47 2dbhA19 LYS 65 HD2 -0.12 0.32 -0.09 -0.04 1.69 1.75 2dbhA19 LYS 65 HD3 -0.28 -0.21 -0.02 -0.04 1.68 1.13 2dbhA19 LYS 65 HE2 -0.25 -0.22 -0.08 -0.04 2.99 2.41 2dbhA19 LYS 65 HE3 -0.13 0.35 0.06 -0.04 2.99 3.24 2dbhA19 LEU 66 H 0.28 0.40 -0.29 -0.55 8.37 8.21 2dbhA19 LEU 66 HA 0.54 0.04 0.41 -0.75 4.35 4.59 2dbhA19 LEU 66 HB2 0.22 0.07 0.11 -0.04 1.64 1.99 2dbhA19 LEU 66 HB3 0.03 0.08 -0.01 -0.04 1.64 1.70 2dbhA19 LEU 66 HG 0.28 -0.05 0.03 -0.04 1.64 1.86 2dbhA19 LEU 66 HD13 -0.45 0.00 -0.02 -0.04 0.93 0.42 2dbhA19 LEU 66 HD23 -0.11 0.00 -0.05 -0.04 0.89 0.69 2dbhA19 ASP 67 H 0.06 0.26 -0.41 -0.55 8.40 7.76 2dbhA19 ASP 67 HA -0.09 0.03 0.38 -0.75 4.63 4.19 2dbhA19 ASP 67 HB2 -0.01 0.02 0.16 -0.04 2.71 2.84 2dbhA19 ASP 67 HB3 0.01 0.08 -0.00 -0.04 2.70 2.74 2dbhA19 ARG 68 H 0.09 0.39 -0.43 -0.55 8.46 7.95 2dbhA19 ARG 68 HA 0.07 0.07 0.61 -0.75 4.34 4.34 2dbhA19 ARG 68 HB2 0.03 0.06 0.09 -0.04 1.90 2.04 2dbhA19 ARG 68 HB3 0.04 0.08 0.01 -0.04 1.80 1.88 2dbhA19 ARG 68 HG2 0.02 0.03 -0.27 -0.04 1.67 1.40 2dbhA19 ARG 68 HG3 0.04 -0.11 0.03 -0.04 1.67 1.58 2dbhA19 ARG 68 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2dbhA19 ARG 68 HD3 0.01 0.13 -0.00 -0.04 3.22 3.31 2dbhA19 LEU 69 H 0.21 0.38 -0.12 -0.55 8.37 8.29 2dbhA19 LEU 69 HA 0.12 0.02 0.38 -0.75 4.35 4.11 2dbhA19 LEU 69 HB2 0.36 0.08 0.13 -0.04 1.64 2.17 2dbhA19 LEU 69 HB3 0.41 0.14 0.11 -0.04 1.64 2.26 2dbhA19 LEU 69 HG 0.01 -0.07 -0.03 -0.04 1.64 1.51 2dbhA19 LEU 69 HD13 0.14 -0.00 -0.01 -0.04 0.93 1.02 2dbhA19 LEU 69 HD23 0.17 0.00 -0.02 -0.04 0.89 1.00 2dbhA19 PHE 70 H 0.46 0.38 -0.42 -0.55 8.34 8.21 2dbhA19 PHE 70 HA 0.02 0.04 0.49 -0.75 4.62 4.42 2dbhA19 PHE 70 HB2 0.03 0.15 0.04 -0.04 3.15 3.32 2dbhA19 PHE 70 HB3 0.03 -0.04 -0.05 -0.04 3.06 2.96 2dbhA19 PHE 70 HD2 0.03 0.03 -0.04 -0.04 7.28 7.25 2dbhA19 PHE 70 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 2dbhA19 PHE 70 HZ -0.06 0.06 -0.06 -0.04 7.32 7.22 2dbhA19 GLU 71 H 0.17 0.24 -0.34 -0.55 8.60 8.13 2dbhA19 GLU 71 HA 0.10 0.04 0.36 -0.75 4.29 4.03 2dbhA19 GLU 71 HB2 0.08 0.07 0.23 -0.04 2.09 2.44 2dbhA19 GLU 71 HB3 0.06 0.01 -0.04 -0.04 1.99 1.98 2dbhA19 GLU 71 HG2 0.05 -0.02 0.03 -0.04 2.34 2.35 2dbhA19 GLU 71 HG3 0.06 -0.04 0.05 -0.04 2.34 2.38 2dbhA19 ILE 72 H 0.07 0.29 -0.43 -0.55 8.25 7.63 2dbhA19 ILE 72 HA 0.03 0.16 0.64 -0.75 4.18 4.25 2dbhA19 ILE 72 HB 0.03 0.01 0.10 -0.04 1.89 1.99 2dbhA19 ILE 72 HG12 0.03 -0.03 -0.03 -0.04 1.49 1.42 2dbhA19 ILE 72 HG13 0.04 0.04 -0.06 -0.04 1.21 1.19 2dbhA19 ILE 72 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2dbhA19 ILE 72 HD13 0.03 0.00 -0.09 -0.04 0.88 0.78 2dbhA19 ILE 73 H -0.00 0.47 0.05 -0.55 8.25 8.21 2dbhA19 ILE 73 HA -0.05 0.02 0.35 -0.75 4.18 3.75 2dbhA19 ILE 73 HB -0.17 0.09 0.04 -0.04 1.89 1.80 2dbhA19 ILE 73 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.38 2dbhA19 ILE 73 HG13 -0.02 0.16 0.15 -0.04 1.21 1.46 2dbhA19 ILE 73 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.58 2dbhA19 ILE 73 HD13 -0.11 -0.01 -0.01 -0.04 0.88 0.70 2dbhA19 GLY 74 H 0.02 0.36 -0.56 -0.55 8.43 7.70 2dbhA19 GLY 74 HA2 0.06 -0.11 0.32 -0.51 4.01 3.78 2dbhA19 GLY 74 HA3 0.10 0.22 0.26 -0.51 4.01 4.08 2dbhA19 VAL 75 H 0.03 0.44 -0.68 -0.55 8.24 7.48 2dbhA19 VAL 75 HA 0.29 0.09 0.85 -0.75 4.13 4.61 2dbhA19 VAL 75 HB 0.11 -0.04 0.21 -0.04 2.12 2.36 2dbhA19 VAL 75 HG13 0.11 -0.02 -0.10 -0.04 0.97 0.92 2dbhA19 VAL 75 HG23 0.04 0.08 0.07 -0.04 0.95 1.10 2dbhA19 LYS 76 H -0.31 0.31 -0.27 -0.55 8.42 7.59 2dbhA19 LYS 76 HA -0.13 0.23 0.96 -0.75 4.32 4.62 2dbhA19 LYS 76 HB2 -0.16 0.14 0.24 -0.04 1.87 2.04 2dbhA19 LYS 76 HB3 -0.16 -0.08 0.11 -0.04 1.79 1.62 2dbhA19 LYS 76 HG2 -0.05 0.02 0.03 -0.04 1.46 1.42 2dbhA19 LYS 76 HG3 -0.04 0.12 -0.17 -0.04 1.46 1.32 2dbhA19 LYS 76 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.56 2dbhA19 LYS 76 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 2dbhA19 LYS 76 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.84 2dbhA19 LYS 76 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 2dbhA19 SER 77 H -0.55 0.26 0.24 -0.55 8.46 7.87 2dbhA19 SER 77 HA -0.90 0.17 0.50 -0.75 4.49 3.51 2dbhA19 SER 77 HB2 -0.15 0.32 -0.03 -0.04 3.95 4.05 2dbhA19 SER 77 HB3 -0.14 -0.08 -0.01 -0.04 3.93 3.66 2dbhA19 GLN 78 H 0.14 0.28 0.17 -0.55 8.47 8.51 2dbhA19 GLN 78 HA 0.21 0.09 0.44 -0.75 4.36 4.34 2dbhA19 GLN 78 HB2 0.20 0.01 0.17 -0.04 2.15 2.49 2dbhA19 GLN 78 HB3 0.11 0.07 -0.00 -0.04 2.02 2.16 2dbhA19 GLN 78 HG2 0.17 0.04 0.09 -0.04 2.40 2.66 2dbhA19 GLN 78 HG3 0.38 -0.02 0.05 -0.04 2.39 2.75 2dbhA19 GLN 78 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 2dbhA19 GLN 78 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 2dbhA19 GLU 79 H -0.01 0.04 -0.37 -0.55 8.60 7.72 2dbhA19 GLU 79 HA 0.04 0.14 0.45 -0.75 4.29 4.17 2dbhA19 GLU 79 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 2dbhA19 GLU 79 HB3 0.02 0.07 -0.04 -0.04 1.99 1.99 2dbhA19 GLU 79 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 2dbhA19 GLU 79 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 2dbhA19 ALA 80 H -0.02 0.10 -0.13 -0.55 8.40 7.80 2dbhA19 ALA 80 HA 0.23 0.17 0.63 -0.75 4.34 4.61 2dbhA19 ALA 80 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 2dbhA19 SER 81 H -0.10 0.61 0.10 -0.55 8.46 8.53 2dbhA19 SER 81 HA -0.13 0.08 0.35 -0.75 4.49 4.03 2dbhA19 SER 81 HB2 -0.04 0.08 -0.01 -0.04 3.95 3.94 2dbhA19 SER 81 HB3 0.04 -0.06 0.08 -0.04 3.93 3.94 2dbhA19 GLN 82 H 0.01 0.42 -0.14 -0.55 8.47 8.21 2dbhA19 GLN 82 HA 0.02 0.05 0.40 -0.75 4.36 4.08 2dbhA19 GLN 82 HB2 0.05 0.08 0.21 -0.04 2.15 2.45 2dbhA19 GLN 82 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 2dbhA19 GLN 82 HG2 0.03 0.00 -0.01 -0.04 2.40 2.38 2dbhA19 GLN 82 HG3 0.02 -0.05 0.01 -0.04 2.39 2.32 2dbhA19 GLN 82 HE21 0.04 -0.04 0.09 -0.04 6.97 7.01 2dbhA19 GLN 82 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 2dbhA19 THR 83 H -0.02 0.25 -0.49 -0.55 8.28 7.47 2dbhA19 THR 83 HA -0.04 0.03 0.49 -0.75 4.39 4.11 2dbhA19 THR 83 HB -0.16 0.11 0.13 -0.04 4.32 4.35 2dbhA19 THR 83 HG23 -0.18 -0.02 0.00 -0.04 1.22 0.98 2dbhA19 LEU 84 H -0.17 0.42 -0.32 -0.55 8.37 7.75 2dbhA19 LEU 84 HA -0.27 0.04 0.40 -0.75 4.35 3.76 2dbhA19 LEU 84 HB2 -0.33 0.06 0.10 -0.04 1.64 1.43 2dbhA19 LEU 84 HB3 -0.34 0.17 0.14 -0.04 1.64 1.57 2dbhA19 LEU 84 HG -0.99 -0.01 -0.18 -0.04 1.64 0.42 2dbhA19 LEU 84 HD13 -0.32 -0.00 -0.00 -0.04 0.93 0.56 2dbhA19 LEU 84 HD23 -1.16 -0.02 -0.15 -0.04 0.89 -0.49 2dbhA19 LEU 85 H -0.08 0.33 -0.41 -0.55 8.37 7.67 2dbhA19 LEU 85 HA 0.06 0.12 0.68 -0.75 4.35 4.46 2dbhA19 LEU 85 HB2 0.05 0.11 0.10 -0.04 1.64 1.86 2dbhA19 LEU 85 HB3 0.14 -0.01 0.02 -0.04 1.64 1.74 2dbhA19 LEU 85 HG 0.01 0.06 -0.06 -0.04 1.64 1.61 2dbhA19 LEU 85 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 2dbhA19 LEU 85 HD23 0.28 -0.01 -0.06 -0.04 0.89 1.06 2dbhA19 ASP 86 H -0.00 0.35 -0.07 -0.55 8.40 8.13 2dbhA19 ASP 86 HA 0.12 0.10 0.55 -0.75 4.63 4.64 2dbhA19 ASP 86 HB2 -0.01 0.09 0.22 -0.04 2.71 2.97 2dbhA19 ASP 86 HB3 -0.00 -0.03 -0.00 -0.04 2.70 2.63 2dbhA19 SER 87 H -0.06 0.70 -0.10 -0.55 8.46 8.46 2dbhA19 SER 87 HA -0.10 0.02 0.40 -0.75 4.49 4.06 2dbhA19 SER 87 HB2 -0.11 0.19 0.12 -0.04 3.95 4.10 2dbhA19 SER 87 HB3 -0.07 0.05 0.02 -0.04 3.93 3.89 2dbhA19 VAL 88 H -0.05 0.24 -0.51 -0.55 8.24 7.38 2dbhA19 VAL 88 HA -0.08 0.00 0.40 -0.75 4.13 3.70 2dbhA19 VAL 88 HB -0.30 0.16 0.03 -0.04 2.12 1.96 2dbhA19 VAL 88 HG13 -0.24 -0.02 0.02 -0.04 0.97 0.70 2dbhA19 VAL 88 HG23 -0.02 0.02 0.10 -0.04 0.95 1.00 2dbhA19 TYR 89 H 0.03 0.20 -0.43 -0.55 8.29 7.54 2dbhA19 TYR 89 HA -0.00 0.27 0.72 -0.75 4.56 4.79 2dbhA19 TYR 89 HB2 -0.01 0.04 0.11 -0.04 3.06 3.16 2dbhA19 TYR 89 HB3 -0.01 -0.03 -0.03 -0.04 2.98 2.87 2dbhA19 TYR 89 HD2 0.00 0.05 -0.03 -0.04 7.15 7.13 2dbhA19 TYR 89 HE2 0.01 0.08 -0.19 -0.04 6.85 6.71 2dbhA19 SER 90 H 0.03 0.65 0.03 -0.55 8.46 8.63 2dbhA19 SER 90 HA -0.02 0.04 0.38 -0.75 4.49 4.13 2dbhA19 SER 90 HB2 -0.06 0.00 0.05 -0.04 3.95 3.90 2dbhA19 SER 90 HB3 -0.22 -0.03 0.06 -0.04 3.93 3.70 2dbhA19 HIS 91 H -0.00 0.31 -0.39 -0.55 8.41 7.78 2dbhA19 HIS 91 HA -0.00 0.10 0.66 -0.75 4.63 4.63 2dbhA19 HIS 91 HB2 -0.05 0.18 0.06 -0.04 3.26 3.42 2dbhA19 HIS 91 HB3 -0.03 -0.09 -0.06 -0.04 3.20 2.97 2dbhA19 HIS 91 HD2 -0.07 0.03 -0.15 -0.04 6.97 6.74 2dbhA19 HIS 91 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 2dbhA19 LEU 92 H 0.06 0.20 -0.32 -0.55 8.37 7.76 2dbhA19 LEU 92 HA 0.04 0.17 0.92 -0.75 4.35 4.72 2dbhA19 LEU 92 HB2 -0.04 0.38 0.31 -0.04 1.64 2.25 2dbhA19 LEU 92 HB3 -0.01 -0.13 0.13 -0.04 1.64 1.59 2dbhA19 LEU 92 HG 0.00 -0.02 -0.13 -0.04 1.64 1.46 2dbhA19 LEU 92 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.87 2dbhA19 LEU 92 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 2dbhA19 PRO 93 HA 0.07 0.18 0.45 -0.51 4.44 4.63 2dbhA19 PRO 93 HB2 0.03 -0.01 -0.01 -0.04 2.28 2.24 2dbhA19 PRO 93 HB3 0.03 0.08 0.07 -0.04 2.02 2.16 2dbhA19 PRO 93 HG2 0.03 -0.02 0.07 -0.04 2.03 2.06 2dbhA19 PRO 93 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 2dbhA19 PRO 93 HD2 0.03 0.05 0.28 -0.04 3.68 4.01 2dbhA19 PRO 93 HD3 0.04 0.33 -0.14 -0.04 3.65 3.84 2dbhA19 ASP 94 H 0.04 0.12 -0.21 -0.55 8.40 7.80 2dbhA19 ASP 94 HA 0.03 0.04 0.35 -0.75 4.63 4.30 2dbhA19 ASP 94 HB2 0.02 -0.06 0.09 -0.04 2.71 2.71 2dbhA19 ASP 94 HB3 0.02 0.08 -0.08 -0.04 2.70 2.68 2dbhA19 LEU 95 H 0.07 0.16 -0.46 -0.55 8.37 7.59 2dbhA19 LEU 95 HA 0.08 0.10 0.41 -0.75 4.35 4.19 2dbhA19 LEU 95 HB2 0.13 0.13 0.09 -0.04 1.64 1.95 2dbhA19 LEU 95 HB3 0.07 -0.05 0.01 -0.04 1.64 1.63 2dbhA19 LEU 95 HG -0.02 -0.09 0.04 -0.04 1.64 1.53 2dbhA19 LEU 95 HD13 -0.26 -0.02 -0.01 -0.04 0.93 0.60 2dbhA19 LEU 95 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 2dbhA19 LEU 96 H 0.17 0.14 -0.26 -0.55 8.37 7.88 2dbhA19 LEU 96 HA -0.04 -0.01 0.44 -0.75 4.35 3.99 2dbhA19 LEU 96 HB2 0.04 0.16 0.25 -0.04 1.64 2.05 2dbhA19 LEU 96 HB3 -0.03 -0.08 0.01 -0.04 1.64 1.49 2dbhA19 LEU 96 HG -0.10 -0.04 0.01 -0.04 1.64 1.47 2dbhA19 LEU 96 HD13 0.14 -0.00 0.06 -0.04 0.93 1.08 2dbhA19 LEU 96 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.71 2dbhA19 SER 97 H 0.03 0.29 0.04 -0.55 8.46 8.27 2dbhA19 SER 97 HA 0.00 0.02 0.50 -0.75 4.49 4.26 2dbhA19 SER 97 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 2dbhA19 SER 97 HB3 0.01 -0.06 0.05 -0.04 3.93 3.88 2dbhA19 GLY 98 H 0.01 -0.01 0.05 -0.55 8.43 7.94 2dbhA19 GLY 98 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 2dbhA19 GLY 98 HA3 0.02 0.23 0.61 -0.51 4.01 4.35 2dbhA19 PRO 99 HA 0.00 0.01 0.38 -0.51 4.44 4.32 2dbhA19 PRO 99 HB2 0.00 0.01 0.13 -0.04 2.28 2.38 2dbhA19 PRO 99 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2dbhA19 PRO 99 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2dbhA19 PRO 99 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2dbhA19 PRO 99 HD2 0.01 0.15 0.15 -0.04 3.68 3.95 2dbhA19 PRO 99 HD3 0.01 -0.04 0.21 -0.04 3.65 3.79 2dbhA19 SER 100 H 0.00 0.11 0.26 -0.55 8.46 8.29 2dbhA19 SER 100 HA 0.00 0.07 0.52 -0.75 4.49 4.33 2dbhA19 SER 100 HB2 0.00 0.06 0.19 -0.04 3.95 4.17 2dbhA19 SER 100 HB3 0.00 -0.07 0.11 -0.04 3.93 3.93 2dbhA19 SER 101 H 0.00 0.19 0.24 -0.55 8.46 8.34 2dbhA19 SER 101 HA 0.00 0.04 0.54 -0.75 4.49 4.31 2dbhA19 SER 101 HB2 0.00 0.09 0.14 -0.04 3.95 4.14 2dbhA19 SER 101 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 2dbhA19 GLY 102 H 0.00 0.12 0.08 -0.55 8.43 8.09 2dbhA19 GLY 102 HA2 0.00 0.01 0.18 -0.51 4.01 3.70 2dbhA19 GLY 102 HA3 0.00 0.23 0.63 -0.51 4.01 4.36