============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 11 1.040 3.425 -0.268 -0.042 -99.200 -91.000 TRP6 11 1.020 3.078 1.054 1.925 -99.200 -91.000 HIS 13 0.900 -4.311 -1.663 -2.111 -99.200 -91.000 HIS 26 0.900 -8.770 -12.708 5.778 -99.200 -91.000 TYR 32 0.840 -1.810 -4.325 9.097 -99.200 -91.000 HIS 33 0.900 1.051 1.522 14.180 -99.200 -91.000 PHE 38 1.000 6.481 -2.931 6.178 -99.200 -91.000 TYR 47 0.840 9.429 -4.870 10.634 -99.200 -91.000 HIS 65 0.900 2.242 4.011 -4.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tbcA10 LEU 1 HA -0.01 -0.07 0.12 -0.75 4.35 3.64 1tbcA10 LEU 1 HB2 -0.05 0.06 0.11 -0.04 1.64 1.73 1tbcA10 LEU 1 HB3 -0.02 -0.08 0.06 -0.04 1.64 1.55 1tbcA10 LEU 1 HG -0.03 0.08 -0.19 -0.04 1.64 1.46 1tbcA10 LEU 1 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.78 1tbcA10 LEU 1 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 1tbcA10 ASP 2 H -0.03 0.11 0.04 -0.55 8.40 7.97 1tbcA10 ASP 2 HA -0.04 0.16 0.26 -0.75 4.63 4.25 1tbcA10 ASP 2 HB2 -0.05 -0.11 -0.23 -0.04 2.71 2.28 1tbcA10 ASP 2 HB3 -0.03 0.07 0.17 -0.04 2.70 2.87 1tbcA10 PRO 3 HA -0.01 0.16 0.52 -0.51 4.44 4.61 1tbcA10 PRO 3 HB2 0.01 -0.05 0.12 -0.04 2.28 2.31 1tbcA10 PRO 3 HB3 0.00 0.06 -0.00 -0.04 2.02 2.04 1tbcA10 PRO 3 HG2 0.02 0.02 0.16 -0.04 2.03 2.18 1tbcA10 PRO 3 HG3 0.01 0.02 0.03 -0.04 2.03 2.06 1tbcA10 PRO 3 HD2 0.00 0.16 -0.26 -0.04 3.68 3.54 1tbcA10 PRO 3 HD3 -0.00 -0.12 -0.25 -0.04 3.65 3.23 1tbcA10 VAL 4 H 0.01 0.15 0.04 -0.55 8.24 7.89 1tbcA10 VAL 4 HA -0.00 0.07 0.46 -0.75 4.13 3.90 1tbcA10 VAL 4 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 1tbcA10 VAL 4 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1tbcA10 VAL 4 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 1tbcA10 ASP 5 H 0.01 0.13 -0.12 -0.55 8.40 7.87 1tbcA10 ASP 5 HA -0.03 0.13 0.51 -0.75 4.63 4.48 1tbcA10 ASP 5 HB2 -0.02 -0.09 -0.15 -0.04 2.71 2.41 1tbcA10 ASP 5 HB3 -0.04 0.04 0.07 -0.04 2.70 2.73 1tbcA10 PRO 6 HA 0.05 0.12 0.12 -0.51 4.44 4.22 1tbcA10 PRO 6 HB2 0.28 0.02 0.16 -0.04 2.28 2.70 1tbcA10 PRO 6 HB3 0.32 -0.08 -0.01 -0.04 2.02 2.22 1tbcA10 PRO 6 HG2 0.18 -0.12 0.04 -0.04 2.03 2.09 1tbcA10 PRO 6 HG3 0.12 0.13 0.04 -0.04 2.03 2.28 1tbcA10 PRO 6 HD2 0.05 0.06 0.04 -0.04 3.68 3.79 1tbcA10 PRO 6 HD3 0.01 0.26 0.12 -0.04 3.65 4.00 1tbcA10 ASN 7 H 0.14 0.45 0.11 -0.55 8.53 8.68 1tbcA10 ASN 7 HA 0.04 0.10 0.50 -0.75 4.76 4.65 1tbcA10 ASN 7 HB2 0.09 0.04 0.21 -0.04 2.88 3.17 1tbcA10 ASN 7 HB3 0.05 0.01 0.04 -0.04 2.79 2.84 1tbcA10 ASN 7 HD21 0.12 0.14 -0.17 -0.04 7.03 7.07 1tbcA10 ASN 7 HD22 0.04 -0.15 -0.31 -0.04 7.74 7.28 1tbcA10 ILE 8 H 0.11 0.14 0.08 -0.55 8.25 8.03 1tbcA10 ILE 8 HA 0.06 0.23 0.74 -0.75 4.18 4.46 1tbcA10 ILE 8 HB 0.04 0.03 0.11 -0.04 1.89 2.02 1tbcA10 ILE 8 HG12 0.06 0.02 -0.33 -0.04 1.49 1.20 1tbcA10 ILE 8 HG13 0.03 0.00 -0.04 -0.04 1.21 1.16 1tbcA10 ILE 8 HG23 0.04 0.00 -0.23 -0.04 0.93 0.69 1tbcA10 ILE 8 HD13 0.07 -0.02 0.02 -0.04 0.88 0.91 1tbcA10 GLU 9 H 0.17 -0.01 -0.14 -0.55 8.60 8.07 1tbcA10 GLU 9 HA 0.36 -0.01 0.31 -0.75 4.29 4.20 1tbcA10 GLU 9 HB2 0.11 0.17 -0.38 -0.04 2.09 1.95 1tbcA10 GLU 9 HB3 0.18 -0.03 0.20 -0.04 1.99 2.30 1tbcA10 GLU 9 HG2 0.08 0.04 0.02 -0.04 2.34 2.44 1tbcA10 GLU 9 HG3 0.09 -0.05 -0.10 -0.04 2.34 2.25 1tbcA10 PRO 10 HA 0.02 0.21 0.50 -0.51 4.44 4.66 1tbcA10 PRO 10 HB2 -0.10 -0.01 0.23 -0.04 2.28 2.35 1tbcA10 PRO 10 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1tbcA10 PRO 10 HG2 -0.12 -0.01 -0.15 -0.04 2.03 1.70 1tbcA10 PRO 10 HG3 0.06 0.10 0.09 -0.04 2.03 2.24 1tbcA10 PRO 10 HD2 0.48 0.08 -0.05 -0.04 3.68 4.16 1tbcA10 PRO 10 HD3 0.23 -0.13 0.08 -0.04 3.65 3.78 1tbcA10 TRP 11 H 0.48 0.33 -0.65 -0.55 7.97 7.58 1tbcA10 TRP 11 HA 0.25 0.16 0.68 -0.75 4.62 4.96 1tbcA10 TRP 11 HB2 0.28 0.03 -0.02 -0.04 3.23 3.48 1tbcA10 TRP 11 HB3 0.38 -0.00 0.14 -0.04 3.23 3.71 1tbcA10 TRP 11 HD1 0.11 -0.12 -0.26 -0.04 7.22 6.91 1tbcA10 TRP 11 HE1 0.20 -0.09 -0.12 -0.04 10.20 10.15 1tbcA10 TRP 11 HE3 0.10 0.22 0.04 -0.04 7.59 7.92 1tbcA10 TRP 11 HZ2 0.24 -0.04 0.03 -0.04 7.44 7.63 1tbcA10 TRP 11 HZ3 0.03 -0.06 0.10 -0.04 7.13 7.16 1tbcA10 TRP 11 HH2 0.03 -0.02 0.07 -0.04 7.19 7.23 1tbcA10 ASN 12 H 0.00 0.08 -0.39 -0.55 8.53 7.68 1tbcA10 ASN 12 HA 0.04 0.65 0.87 -0.75 4.76 5.58 1tbcA10 ASN 12 HB2 -0.03 -0.01 -0.04 -0.04 2.88 2.76 1tbcA10 ASN 12 HB3 0.01 0.01 -0.10 -0.04 2.79 2.67 1tbcA10 ASN 12 HD21 -0.02 0.03 0.07 -0.04 7.03 7.08 1tbcA10 ASN 12 HD22 -0.04 -0.03 -0.02 -0.04 7.74 7.61 1tbcA10 HIS 13 H 0.13 0.33 -0.10 -0.55 8.41 8.23 1tbcA10 HIS 13 HA -0.00 0.14 0.91 -0.75 4.63 4.93 1tbcA10 HIS 13 HB2 -0.01 0.06 0.08 -0.04 3.26 3.36 1tbcA10 HIS 13 HB3 -0.01 -0.14 -0.04 -0.04 3.20 2.96 1tbcA10 HIS 13 HD2 0.02 0.27 -0.49 -0.04 6.97 6.72 1tbcA10 HIS 13 HE1 -0.07 -0.05 -0.04 -0.04 7.75 7.54 1tbcA10 PRO 14 HA 0.02 0.17 0.40 -0.51 4.44 4.52 1tbcA10 PRO 14 HB2 0.01 0.08 0.05 -0.04 2.28 2.38 1tbcA10 PRO 14 HB3 0.00 0.11 0.14 -0.04 2.02 2.23 1tbcA10 PRO 14 HG2 0.01 -0.45 0.14 -0.04 2.03 1.68 1tbcA10 PRO 14 HG3 -0.01 0.14 0.08 -0.04 2.03 2.20 1tbcA10 PRO 14 HD2 -0.03 0.04 0.29 -0.04 3.68 3.94 1tbcA10 PRO 14 HD3 -0.04 0.26 0.03 -0.04 3.65 3.86 1tbcA10 GLY 15 H 0.06 -0.00 -0.39 -0.55 8.43 7.55 1tbcA10 GLY 15 HA2 0.04 -0.02 0.15 -0.51 4.01 3.67 1tbcA10 GLY 15 HA3 0.02 0.18 0.35 -0.51 4.01 4.05 1tbcA10 SER 16 H 0.02 -0.12 -0.24 -0.55 8.46 7.58 1tbcA10 SER 16 HA 0.01 0.23 0.65 -0.75 4.49 4.62 1tbcA10 SER 16 HB2 0.01 0.10 -0.24 -0.04 3.95 3.77 1tbcA10 SER 16 HB3 0.01 0.03 -0.05 -0.04 3.93 3.87 1tbcA10 GLN 17 H 0.02 -0.12 0.06 -0.55 8.47 7.88 1tbcA10 GLN 17 HA 0.00 0.23 0.93 -0.75 4.36 4.77 1tbcA10 GLN 17 HB2 -0.01 -0.00 0.13 -0.04 2.15 2.23 1tbcA10 GLN 17 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1tbcA10 GLN 17 HG2 -0.00 0.03 0.05 -0.04 2.40 2.44 1tbcA10 GLN 17 HG3 0.00 0.20 -0.33 -0.04 2.39 2.22 1tbcA10 GLN 17 HE21 -0.00 -0.10 -0.12 -0.04 6.97 6.70 1tbcA10 GLN 17 HE22 -0.00 0.06 -0.02 -0.04 7.69 7.68 1tbcA10 PRO 18 HA 0.02 0.15 0.43 -0.51 4.44 4.53 1tbcA10 PRO 18 HB2 0.20 0.08 0.06 -0.04 2.28 2.58 1tbcA10 PRO 18 HB3 -0.08 0.12 0.15 -0.04 2.02 2.16 1tbcA10 PRO 18 HG2 0.14 -0.07 0.07 -0.04 2.03 2.12 1tbcA10 PRO 18 HG3 -0.17 0.31 0.24 -0.04 2.03 2.36 1tbcA10 PRO 18 HD2 0.02 -0.31 0.29 -0.04 3.68 3.64 1tbcA10 PRO 18 HD3 -0.03 0.30 0.23 -0.04 3.65 4.12 1tbcA10 LYS 19 H 0.04 -0.16 -0.64 -0.55 8.42 7.11 1tbcA10 LYS 19 HA 0.01 0.23 0.64 -0.75 4.32 4.45 1tbcA10 LYS 19 HB2 0.03 -0.04 -0.14 -0.04 1.87 1.68 1tbcA10 LYS 19 HB3 -0.00 0.09 0.06 -0.04 1.79 1.90 1tbcA10 LYS 19 HG2 0.16 -0.31 -0.62 -0.04 1.46 0.65 1tbcA10 LYS 19 HG3 0.06 0.05 -0.15 -0.04 1.46 1.38 1tbcA10 LYS 19 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 1tbcA10 LYS 19 HD3 0.09 0.19 -0.26 -0.04 1.68 1.67 1tbcA10 LYS 19 HE2 -0.69 0.03 -0.10 -0.04 2.99 2.19 1tbcA10 LYS 19 HE3 -0.20 -0.00 -0.09 -0.04 2.99 2.65 1tbcA10 THR 20 H 0.01 0.10 -0.33 -0.55 8.28 7.52 1tbcA10 THR 20 HA -0.00 0.18 0.53 -0.75 4.39 4.34 1tbcA10 THR 20 HB 0.01 -0.35 -0.61 -0.04 4.32 3.32 1tbcA10 THR 20 HG23 0.00 0.05 -0.12 -0.04 1.22 1.12 1tbcA10 ALA 21 H 0.01 0.01 0.01 -0.55 8.40 7.87 1tbcA10 ALA 21 HA 0.00 0.14 0.47 -0.75 4.34 4.20 1tbcA10 ALA 21 HB3 0.00 0.07 0.28 -0.04 1.41 1.73 1tbcA10 CYS 22 H 0.00 0.49 -0.54 -0.55 8.50 7.90 1tbcA10 CYS 22 HA 0.00 0.01 0.21 -0.75 4.58 4.05 1tbcA10 CYS 22 HB2 0.01 -0.03 -0.29 -0.04 2.97 2.61 1tbcA10 CYS 22 HB3 0.01 0.07 0.09 -0.04 2.97 3.10 1tbcA10 ASN 23 H 0.00 -0.04 -0.60 -0.55 8.53 7.35 1tbcA10 ASN 23 HA 0.02 0.13 0.44 -0.75 4.76 4.59 1tbcA10 ASN 23 HB2 0.01 -0.04 0.00 -0.04 2.88 2.81 1tbcA10 ASN 23 HB3 0.01 0.20 -0.01 -0.04 2.79 2.95 1tbcA10 ASN 23 HD21 0.00 -0.08 -0.22 -0.04 7.03 6.70 1tbcA10 ASN 23 HD22 0.00 0.18 -0.54 -0.04 7.74 7.34 1tbcA10 ARG 24 H -0.02 0.17 -0.09 -0.55 8.46 7.98 1tbcA10 ARG 24 HA 0.15 0.13 0.36 -0.75 4.34 4.22 1tbcA10 ARG 24 HB2 0.04 -0.23 0.15 -0.04 1.90 1.82 1tbcA10 ARG 24 HB3 0.03 0.24 -0.39 -0.04 1.80 1.64 1tbcA10 ARG 24 HG2 -0.04 0.06 -0.17 -0.04 1.67 1.48 1tbcA10 ARG 24 HG3 -0.08 -0.18 -0.22 -0.04 1.67 1.15 1tbcA10 ARG 24 HD2 0.01 -0.10 -0.05 -0.04 3.22 3.03 1tbcA10 ARG 24 HD3 0.02 0.06 -0.11 -0.04 3.22 3.15 1tbcA10 CYS 25 H -0.97 -0.05 0.11 -0.55 8.50 7.04 1tbcA10 CYS 25 HA -0.27 0.08 0.30 -0.75 4.58 3.94 1tbcA10 CYS 25 HB2 -0.24 0.26 -0.33 -0.04 2.97 2.62 1tbcA10 CYS 25 HB3 -0.59 -0.03 -0.08 -0.04 2.97 2.23 1tbcA10 HIS 26 H -0.31 -0.16 0.15 -0.55 8.41 7.54 1tbcA10 HIS 26 HA -0.02 0.23 0.57 -0.75 4.63 4.66 1tbcA10 HIS 26 HB2 -0.04 0.05 0.01 -0.04 3.26 3.24 1tbcA10 HIS 26 HB3 -0.02 0.15 0.07 -0.04 3.20 3.35 1tbcA10 HIS 26 HD2 -0.03 -0.09 0.13 -0.04 6.97 6.93 1tbcA10 HIS 26 HE1 -0.01 0.11 -0.17 -0.04 7.75 7.63 1tbcA10 CYS 27 H 0.23 0.12 0.19 -0.55 8.50 8.49 1tbcA10 CYS 27 HA -0.14 0.21 0.55 -0.75 4.58 4.44 1tbcA10 CYS 27 HB2 0.03 -0.05 0.14 -0.04 2.97 3.05 1tbcA10 CYS 27 HB3 -0.15 0.09 0.03 -0.04 2.97 2.90 1tbcA10 LYS 28 H -0.02 -0.18 -0.21 -0.55 8.42 7.46 1tbcA10 LYS 28 HA 0.10 0.14 0.42 -0.75 4.32 4.22 1tbcA10 LYS 28 HB2 -0.00 0.04 0.03 -0.04 1.87 1.89 1tbcA10 LYS 28 HB3 -0.04 -0.19 0.01 -0.04 1.79 1.53 1tbcA10 LYS 28 HG2 -0.00 0.04 -0.40 -0.04 1.46 1.05 1tbcA10 LYS 28 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.43 1tbcA10 LYS 28 HD2 -0.05 0.05 -0.08 -0.04 1.69 1.57 1tbcA10 LYS 28 HD3 -0.04 0.05 -0.08 -0.04 1.68 1.57 1tbcA10 LYS 28 HE2 -0.08 -0.20 -0.15 -0.04 2.99 2.51 1tbcA10 LYS 28 HE3 -0.05 0.05 -0.13 -0.04 2.99 2.81 1tbcA10 LYS 29 H 0.04 0.09 -0.44 -0.55 8.42 7.55 1tbcA10 LYS 29 HA 0.16 0.18 0.74 -0.75 4.32 4.65 1tbcA10 LYS 29 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 1tbcA10 LYS 29 HB3 0.01 -0.02 -0.23 -0.04 1.79 1.51 1tbcA10 LYS 29 HG2 0.02 0.04 -0.12 -0.04 1.46 1.35 1tbcA10 LYS 29 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 1tbcA10 LYS 29 HD2 -0.04 -0.15 -0.22 -0.04 1.69 1.24 1tbcA10 LYS 29 HD3 0.00 0.24 -0.25 -0.04 1.68 1.63 1tbcA10 LYS 29 HE2 -0.03 0.02 -0.13 -0.04 2.99 2.81 1tbcA10 LYS 29 HE3 -0.08 0.05 -0.62 -0.04 2.99 2.31 1tbcA10 CYS 30 H 0.06 0.18 -0.38 -0.55 8.50 7.81 1tbcA10 CYS 30 HA 0.03 0.10 0.44 -0.75 4.58 4.41 1tbcA10 CYS 30 HB2 -0.05 -0.01 0.14 -0.04 2.97 3.01 1tbcA10 CYS 30 HB3 -0.09 0.12 0.26 -0.04 2.97 3.21 1tbcA10 CYS 31 H 0.13 0.42 -0.71 -0.55 8.50 7.79 1tbcA10 CYS 31 HA 0.01 -0.07 0.29 -0.75 4.58 4.06 1tbcA10 CYS 31 HB2 0.03 0.00 -0.09 -0.04 2.97 2.87 1tbcA10 CYS 31 HB3 0.05 0.13 0.10 -0.04 2.97 3.21 1tbcA10 TYR 32 H -0.03 -0.05 -0.10 -0.55 8.29 7.56 1tbcA10 TYR 32 HA 0.07 0.19 0.61 -0.75 4.56 4.67 1tbcA10 TYR 32 HB2 0.03 0.10 0.07 -0.04 3.06 3.22 1tbcA10 TYR 32 HB3 0.02 0.14 -0.22 -0.04 2.98 2.87 1tbcA10 TYR 32 HD2 -0.05 0.02 -0.31 -0.04 7.15 6.77 1tbcA10 TYR 32 HE2 -0.11 -0.09 -0.39 -0.04 6.85 6.22 1tbcA10 HIS 33 H -0.35 0.07 0.02 -0.55 8.41 7.61 1tbcA10 HIS 33 HA -0.15 -0.03 0.29 -0.75 4.63 4.00 1tbcA10 HIS 33 HB2 -0.08 0.39 -0.28 -0.04 3.26 3.25 1tbcA10 HIS 33 HB3 -0.07 -0.09 0.14 -0.04 3.20 3.15 1tbcA10 HIS 33 HD2 0.02 0.08 -0.16 -0.04 6.97 6.87 1tbcA10 HIS 33 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.67 1tbcA10 CYS 34 H -0.95 -0.22 -0.68 -0.55 8.50 6.11 1tbcA10 CYS 34 HA -1.24 0.03 0.25 -0.75 4.58 2.88 1tbcA10 CYS 34 HB2 -0.25 0.28 -0.04 -0.04 2.97 2.93 1tbcA10 CYS 34 HB3 -0.31 -0.07 0.18 -0.04 2.97 2.73 1tbcA10 GLN 35 H -0.34 0.08 0.20 -0.55 8.47 7.86 1tbcA10 GLN 35 HA -0.46 -0.07 0.33 -0.75 4.36 3.40 1tbcA10 GLN 35 HB2 -0.50 0.52 0.14 -0.04 2.15 2.28 1tbcA10 GLN 35 HB3 -0.39 -0.26 0.10 -0.04 2.02 1.43 1tbcA10 GLN 35 HG2 0.15 -0.18 -0.00 -0.04 2.40 2.33 1tbcA10 GLN 35 HG3 -0.13 0.25 -0.58 -0.04 2.39 1.89 1tbcA10 GLN 35 HE21 -0.17 0.41 -0.33 -0.04 6.97 6.84 1tbcA10 GLN 35 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 1tbcA10 VAL 36 H -0.27 -0.03 -0.62 -0.55 8.24 6.77 1tbcA10 VAL 36 HA -0.03 0.02 0.22 -0.75 4.13 3.59 1tbcA10 VAL 36 HB -0.21 -0.12 0.12 -0.04 2.12 1.86 1tbcA10 VAL 36 HG13 -0.21 0.02 -0.03 -0.04 0.97 0.70 1tbcA10 VAL 36 HG23 -1.16 0.06 -0.48 -0.04 0.95 -0.67 1tbcA10 CYS 37 H -0.05 0.12 0.09 -0.55 8.50 8.11 1tbcA10 CYS 37 HA 0.12 0.12 0.59 -0.75 4.58 4.66 1tbcA10 CYS 37 HB2 0.02 -0.02 0.15 -0.04 2.97 3.09 1tbcA10 CYS 37 HB3 0.07 -0.06 0.28 -0.04 2.97 3.22 1tbcA10 PHE 38 H 0.47 0.46 0.04 -0.55 8.34 8.75 1tbcA10 PHE 38 HA 0.37 0.05 0.61 -0.75 4.62 4.89 1tbcA10 PHE 38 HB2 0.48 -0.08 0.13 -0.04 3.15 3.64 1tbcA10 PHE 38 HB3 0.62 0.39 0.06 -0.04 3.06 4.09 1tbcA10 PHE 38 HD2 0.27 0.05 0.03 -0.04 7.28 7.59 1tbcA10 PHE 38 HE2 0.19 -0.12 0.03 -0.04 7.38 7.43 1tbcA10 PHE 38 HZ 0.61 -0.12 -0.01 -0.04 7.32 7.76 1tbcA10 ILE 39 H -0.41 0.13 0.11 -0.55 8.25 7.52 1tbcA10 ILE 39 HA -0.10 0.21 0.58 -0.75 4.18 4.12 1tbcA10 ILE 39 HB -0.23 0.08 0.05 -0.04 1.89 1.74 1tbcA10 ILE 39 HG12 -0.99 -0.04 0.09 -0.04 1.49 0.50 1tbcA10 ILE 39 HG13 -1.44 -0.22 0.08 -0.04 1.21 -0.41 1tbcA10 ILE 39 HG23 -0.13 -0.02 -0.14 -0.04 0.93 0.60 1tbcA10 ILE 39 HD13 -0.16 0.00 -0.01 -0.04 0.88 0.67 1tbcA10 THR 40 H -0.69 0.01 -0.19 -0.55 8.28 6.86 1tbcA10 THR 40 HA -0.22 0.30 0.89 -0.75 4.39 4.61 1tbcA10 THR 40 HB -0.77 -0.14 0.03 -0.04 4.32 3.40 1tbcA10 THR 40 HG23 -0.80 -0.02 0.03 -0.04 1.22 0.40 1tbcA10 LYS 41 H -0.09 0.25 0.14 -0.55 8.42 8.16 1tbcA10 LYS 41 HA 0.05 0.14 0.42 -0.75 4.32 4.18 1tbcA10 LYS 41 HB2 -0.00 0.05 0.10 -0.04 1.87 1.98 1tbcA10 LYS 41 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 1tbcA10 LYS 41 HG2 -0.03 0.08 0.04 -0.04 1.46 1.51 1tbcA10 LYS 41 HG3 -0.05 -0.20 0.05 -0.04 1.46 1.21 1tbcA10 LYS 41 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.57 1tbcA10 LYS 41 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 1tbcA10 LYS 41 HE2 0.02 0.03 -0.09 -0.04 2.99 2.90 1tbcA10 LYS 41 HE3 0.01 -0.09 -0.36 -0.04 2.99 2.51 1tbcA10 GLY 42 H -0.06 0.01 -0.35 -0.55 8.43 7.48 1tbcA10 GLY 42 HA2 0.07 0.19 0.42 -0.51 4.01 4.19 1tbcA10 GLY 42 HA3 0.17 -0.12 0.29 -0.51 4.01 3.85 1tbcA10 LEU 43 H 0.25 0.25 -0.62 -0.55 8.37 7.69 1tbcA10 LEU 43 HA -0.11 0.19 0.29 -0.75 4.35 3.97 1tbcA10 LEU 43 HB2 0.14 0.15 0.09 -0.04 1.64 1.99 1tbcA10 LEU 43 HB3 0.23 0.06 0.05 -0.04 1.64 1.93 1tbcA10 LEU 43 HG -0.02 0.07 -0.59 -0.04 1.64 1.06 1tbcA10 LEU 43 HD13 -0.39 -0.03 -0.09 -0.04 0.93 0.38 1tbcA10 LEU 43 HD23 0.04 -0.04 -0.19 -0.04 0.89 0.66 1tbcA10 GLY 44 H 0.66 -0.13 -0.36 -0.55 8.43 8.05 1tbcA10 GLY 44 HA2 0.64 -0.20 0.19 -0.51 4.01 4.13 1tbcA10 GLY 44 HA3 0.08 0.19 0.42 -0.51 4.01 4.20 1tbcA10 ILE 45 H 0.33 0.08 -0.38 -0.55 8.25 7.73 1tbcA10 ILE 45 HA 0.23 0.14 0.41 -0.75 4.18 4.21 1tbcA10 ILE 45 HB 0.14 0.01 0.03 -0.04 1.89 2.03 1tbcA10 ILE 45 HG12 0.16 0.19 0.20 -0.04 1.49 2.00 1tbcA10 ILE 45 HG13 0.32 -0.42 0.14 -0.04 1.21 1.22 1tbcA10 ILE 45 HG23 0.18 0.05 0.07 -0.04 0.93 1.19 1tbcA10 ILE 45 HD13 0.14 -0.00 -0.03 -0.04 0.88 0.95 1tbcA10 SER 46 H 0.21 -0.12 0.01 -0.55 8.46 8.01 1tbcA10 SER 46 HA -0.05 0.10 0.31 -0.75 4.49 4.10 1tbcA10 SER 46 HB2 0.02 -0.00 0.14 -0.04 3.95 4.07 1tbcA10 SER 46 HB3 0.05 0.28 -0.16 -0.04 3.93 4.06 1tbcA10 TYR 47 H 0.14 -0.08 0.05 -0.55 8.29 7.85 1tbcA10 TYR 47 HA 0.04 0.19 0.53 -0.75 4.56 4.56 1tbcA10 TYR 47 HB2 0.05 0.10 0.05 -0.04 3.06 3.22 1tbcA10 TYR 47 HB3 0.08 -0.08 0.09 -0.04 2.98 3.03 1tbcA10 TYR 47 HD2 0.10 0.01 -0.20 -0.04 7.15 7.02 1tbcA10 TYR 47 HE2 0.31 0.05 -0.11 -0.04 6.85 7.06 1tbcA10 GLY 48 H -0.98 -0.14 -0.21 -0.55 8.43 6.56 1tbcA10 GLY 48 HA2 -0.21 0.08 0.18 -0.51 4.01 3.56 1tbcA10 GLY 48 HA3 -0.12 0.20 0.68 -0.51 4.01 4.26 1tbcA10 ARG 49 H -0.43 0.08 0.03 -0.55 8.46 7.59 1tbcA10 ARG 49 HA -0.11 -0.01 0.47 -0.75 4.34 3.94 1tbcA10 ARG 49 HB2 -0.07 -0.06 0.06 -0.04 1.90 1.78 1tbcA10 ARG 49 HB3 -0.13 0.09 0.08 -0.04 1.80 1.80 1tbcA10 ARG 49 HG2 0.07 -0.11 -0.17 -0.04 1.67 1.42 1tbcA10 ARG 49 HG3 0.32 -0.03 0.06 -0.04 1.67 1.98 1tbcA10 ARG 49 HD2 -0.04 0.03 -0.10 -0.04 3.22 3.07 1tbcA10 ARG 49 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 1tbcA10 LYS 50 H 0.04 -0.01 0.22 -0.55 8.42 8.12 1tbcA10 LYS 50 HA -0.02 0.21 0.82 -0.75 4.32 4.58 1tbcA10 LYS 50 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 1tbcA10 LYS 50 HB3 -0.01 0.06 -0.05 -0.04 1.79 1.75 1tbcA10 LYS 50 HG2 0.01 -0.12 0.05 -0.04 1.46 1.36 1tbcA10 LYS 50 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.44 1tbcA10 LYS 50 HD2 0.02 0.20 -0.01 -0.04 1.69 1.85 1tbcA10 LYS 50 HD3 0.04 -0.18 0.12 -0.04 1.68 1.62 1tbcA10 LYS 50 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 1tbcA10 LYS 50 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1tbcA10 LYS 51 H 0.09 -0.15 0.11 -0.55 8.42 7.91 1tbcA10 LYS 51 HA 0.09 -0.03 0.38 -0.75 4.32 4.01 1tbcA10 LYS 51 HB2 0.01 0.30 -0.26 -0.04 1.87 1.87 1tbcA10 LYS 51 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 1tbcA10 LYS 51 HG2 0.06 -0.09 -0.12 -0.04 1.46 1.26 1tbcA10 LYS 51 HG3 0.02 0.08 -0.12 -0.04 1.46 1.39 1tbcA10 LYS 51 HD2 0.06 0.08 0.01 -0.04 1.69 1.79 1tbcA10 LYS 51 HD3 0.05 -0.02 0.06 -0.04 1.68 1.73 1tbcA10 LYS 51 HE2 0.14 -0.13 0.11 -0.04 2.99 3.08 1tbcA10 LYS 51 HE3 0.20 -0.06 0.06 -0.04 2.99 3.16 1tbcA10 ARG 52 H -0.03 0.15 0.17 -0.55 8.46 8.21 1tbcA10 ARG 52 HA -0.09 -0.03 0.38 -0.75 4.34 3.85 1tbcA10 ARG 52 HB2 -0.04 0.19 0.13 -0.04 1.90 2.14 1tbcA10 ARG 52 HB3 -0.05 -0.05 0.19 -0.04 1.80 1.84 1tbcA10 ARG 52 HG2 -0.02 0.18 -0.66 -0.04 1.67 1.12 1tbcA10 ARG 52 HG3 -0.02 0.04 -0.07 -0.04 1.67 1.57 1tbcA10 ARG 52 HD2 -0.02 -0.15 0.10 -0.04 3.22 3.10 1tbcA10 ARG 52 HD3 -0.02 0.07 -0.01 -0.04 3.22 3.22 1tbcA10 ARG 53 H -0.05 -0.04 -0.70 -0.55 8.46 7.12 1tbcA10 ARG 53 HA -0.08 0.22 0.44 -0.75 4.34 4.17 1tbcA10 ARG 53 HB2 -0.03 -0.11 -0.04 -0.04 1.90 1.67 1tbcA10 ARG 53 HB3 -0.09 0.07 0.05 -0.04 1.80 1.79 1tbcA10 ARG 53 HG2 -0.01 -0.11 -0.18 -0.04 1.67 1.34 1tbcA10 ARG 53 HG3 -0.07 -0.03 -0.02 -0.04 1.67 1.51 1tbcA10 ARG 53 HD2 -0.05 0.00 -0.44 -0.04 3.22 2.69 1tbcA10 ARG 53 HD3 -0.03 0.09 -0.14 -0.04 3.22 3.11 1tbcA10 GLN 54 H -0.23 -0.09 -0.64 -0.55 8.47 6.97 1tbcA10 GLN 54 HA -0.57 0.10 0.36 -0.75 4.36 3.49 1tbcA10 GLN 54 HB2 -0.37 -0.10 0.06 -0.04 2.15 1.70 1tbcA10 GLN 54 HB3 -0.40 -0.11 -0.07 -0.04 2.02 1.40 1tbcA10 GLN 54 HG2 -1.47 0.08 0.02 -0.04 2.40 0.99 1tbcA10 GLN 54 HG3 -1.06 -0.08 0.01 -0.04 2.39 1.22 1tbcA10 GLN 54 HE21 -0.28 -0.13 0.04 -0.04 6.97 6.56 1tbcA10 GLN 54 HE22 -0.16 0.05 0.02 -0.04 7.69 7.57 1tbcA10 ARG 55 H -0.18 0.13 -0.16 -0.55 8.46 7.70 1tbcA10 ARG 55 HA -0.09 0.03 0.29 -0.75 4.34 3.81 1tbcA10 ARG 55 HB2 -0.10 0.28 -0.01 -0.04 1.90 2.03 1tbcA10 ARG 55 HB3 -0.07 -0.03 0.13 -0.04 1.80 1.79 1tbcA10 ARG 55 HG2 -0.11 -0.03 -0.67 -0.04 1.67 0.83 1tbcA10 ARG 55 HG3 -0.07 0.06 -0.13 -0.04 1.67 1.49 1tbcA10 ARG 55 HD2 -0.07 -0.07 0.06 -0.04 3.22 3.10 1tbcA10 ARG 55 HD3 -0.06 0.05 0.01 -0.04 3.22 3.17 1tbcA10 ARG 56 H -0.24 -0.04 -0.75 -0.55 8.46 6.88 1tbcA10 ARG 56 HA -0.07 0.19 0.81 -0.75 4.34 4.52 1tbcA10 ARG 56 HB2 -0.34 0.00 -0.04 -0.04 1.90 1.48 1tbcA10 ARG 56 HB3 -0.08 0.04 0.18 -0.04 1.80 1.91 1tbcA10 ARG 56 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.61 1tbcA10 ARG 56 HG3 -0.03 0.06 -0.04 -0.04 1.67 1.63 1tbcA10 ARG 56 HD2 -0.11 -0.08 -0.50 -0.04 3.22 2.49 1tbcA10 ARG 56 HD3 -0.15 0.02 -0.05 -0.04 3.22 3.01 1tbcA10 ARG 57 H -0.11 0.08 -0.18 -0.55 8.46 7.70 1tbcA10 ARG 57 HA -0.09 0.05 0.36 -0.75 4.34 3.90 1tbcA10 ARG 57 HB2 -0.09 -0.11 0.10 -0.04 1.90 1.76 1tbcA10 ARG 57 HB3 -0.05 0.06 0.03 -0.04 1.80 1.80 1tbcA10 ARG 57 HG2 -0.04 0.01 -0.02 -0.04 1.67 1.58 1tbcA10 ARG 57 HG3 -0.03 0.05 -0.07 -0.04 1.67 1.59 1tbcA10 ARG 57 HD2 -0.05 0.04 0.04 -0.04 3.22 3.21 1tbcA10 ARG 57 HD3 -0.09 -0.10 0.03 -0.04 3.22 3.02 1tbcA10 PRO 58 HA 0.00 0.11 0.43 -0.51 4.44 4.48 1tbcA10 PRO 58 HB2 0.00 0.03 -0.05 -0.04 2.28 2.22 1tbcA10 PRO 58 HB3 -0.00 0.01 0.03 -0.04 2.02 2.02 1tbcA10 PRO 58 HG2 -0.01 0.07 -0.06 -0.04 2.03 1.99 1tbcA10 PRO 58 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.01 1tbcA10 PRO 58 HD2 -0.04 -0.02 -0.25 -0.04 3.68 3.33 1tbcA10 PRO 58 HD3 -0.04 0.06 0.02 -0.04 3.65 3.65 1tbcA10 SER 59 H 0.01 0.13 -0.51 -0.55 8.46 7.55 1tbcA10 SER 59 HA 0.05 0.04 0.66 -0.75 4.49 4.49 1tbcA10 SER 59 HB2 0.04 -0.02 0.03 -0.04 3.95 3.96 1tbcA10 SER 59 HB3 0.10 0.07 0.17 -0.04 3.93 4.23 1tbcA10 GLN 60 H 0.06 0.16 0.08 -0.55 8.47 8.23 1tbcA10 GLN 60 HA 0.10 0.07 0.48 -0.75 4.36 4.26 1tbcA10 GLN 60 HB2 0.08 0.10 -0.18 -0.04 2.15 2.11 1tbcA10 GLN 60 HB3 0.08 -0.09 0.19 -0.04 2.02 2.15 1tbcA10 GLN 60 HG2 0.17 -0.19 -0.06 -0.04 2.40 2.28 1tbcA10 GLN 60 HG3 0.41 0.13 0.26 -0.04 2.39 3.14 1tbcA10 GLN 60 HE21 0.06 -0.11 -0.13 -0.04 6.97 6.75 1tbcA10 GLN 60 HE22 0.03 0.40 0.05 -0.04 7.69 8.13 1tbcA10 GLY 61 H 0.02 0.17 0.01 -0.55 8.43 8.09 1tbcA10 GLY 61 HA2 0.01 0.19 0.73 -0.51 4.01 4.43 1tbcA10 GLY 61 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 1tbcA10 GLY 62 H 0.01 0.60 0.19 -0.55 8.43 8.68 1tbcA10 GLY 62 HA2 0.00 0.15 0.28 -0.51 4.01 3.93 1tbcA10 GLY 62 HA3 -0.00 0.06 0.42 -0.51 4.01 3.98 1tbcA10 GLN 63 H -0.06 0.07 -0.50 -0.55 8.47 7.43 1tbcA10 GLN 63 HA -0.16 0.16 0.33 -0.75 4.36 3.94 1tbcA10 GLN 63 HB2 -0.27 -0.11 -0.02 -0.04 2.15 1.71 1tbcA10 GLN 63 HB3 -1.55 0.13 -0.04 -0.04 2.02 0.52 1tbcA10 GLN 63 HG2 -0.11 0.09 -0.36 -0.04 2.40 1.98 1tbcA10 GLN 63 HG3 -0.06 -0.16 -0.27 -0.04 2.39 1.85 1tbcA10 GLN 63 HE21 -0.22 0.01 -0.03 -0.04 6.97 6.70 1tbcA10 GLN 63 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 1tbcA10 THR 64 H -0.01 0.05 -0.42 -0.55 8.28 7.35 1tbcA10 THR 64 HA 0.05 0.05 0.27 -0.75 4.39 4.01 1tbcA10 THR 64 HB 0.13 -0.16 -0.20 -0.04 4.32 4.04 1tbcA10 THR 64 HG23 0.02 -0.00 0.05 -0.04 1.22 1.24 1tbcA10 HIS 65 H 0.15 -0.03 -0.34 -0.55 8.41 7.65 1tbcA10 HIS 65 HA 0.37 0.46 0.49 -0.75 4.63 5.19 1tbcA10 HIS 65 HB2 0.12 -0.12 0.04 -0.04 3.26 3.26 1tbcA10 HIS 65 HB3 0.12 -0.06 0.08 -0.04 3.20 3.30 1tbcA10 HIS 65 HD2 0.05 0.28 0.23 -0.04 6.97 7.48 1tbcA10 HIS 65 HE1 0.12 -0.05 -0.10 -0.04 7.75 7.67 1tbcA10 GLN 66 H 0.17 0.09 -0.94 -0.55 8.47 7.24 1tbcA10 GLN 66 HA 0.06 0.05 0.20 -0.75 4.36 3.91 1tbcA10 GLN 66 HB2 0.37 0.18 0.07 -0.04 2.15 2.73 1tbcA10 GLN 66 HB3 0.07 -0.03 -0.00 -0.04 2.02 2.02 1tbcA10 GLN 66 HG2 -0.15 -0.07 -0.06 -0.04 2.40 2.08 1tbcA10 GLN 66 HG3 -0.05 0.05 -0.11 -0.04 2.39 2.25 1tbcA10 GLN 66 HE21 -0.75 0.07 -0.12 -0.04 6.97 6.13 1tbcA10 GLN 66 HE22 -0.56 -0.15 -0.11 -0.04 7.69 6.83 1tbcA10 ASP 67 H 0.33 0.47 0.33 -0.55 8.40 8.99 1tbcA10 ASP 67 HA 0.10 0.06 0.47 -0.75 4.63 4.50 1tbcA10 ASP 67 HB2 0.22 -0.03 0.16 -0.04 2.71 3.01 1tbcA10 ASP 67 HB3 0.12 0.05 0.16 -0.04 2.70 2.99 1tbcA10 PRO 68 HA 0.04 0.11 0.49 -0.51 4.44 4.58 1tbcA10 PRO 68 HB2 0.08 0.06 -0.08 -0.04 2.28 2.31 1tbcA10 PRO 68 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 1tbcA10 PRO 68 HG2 0.23 -0.12 -0.06 -0.04 2.03 2.03 1tbcA10 PRO 68 HG3 0.07 0.10 0.02 -0.04 2.03 2.18 1tbcA10 PRO 68 HD2 0.22 -0.12 -0.78 -0.04 3.68 2.96 1tbcA10 PRO 68 HD3 0.13 0.12 0.10 -0.04 3.65 3.95 1tbcA10 ILE 69 H 0.11 0.02 -0.43 -0.55 8.25 7.41 1tbcA10 ILE 69 HA 0.04 0.20 0.87 -0.75 4.18 4.54 1tbcA10 ILE 69 HB 0.04 0.12 0.15 -0.04 1.89 2.16 1tbcA10 ILE 69 HG12 0.04 0.19 0.13 -0.04 1.49 1.81 1tbcA10 ILE 69 HG13 0.06 -0.19 0.07 -0.04 1.21 1.11 1tbcA10 ILE 69 HG23 0.09 0.02 -0.21 -0.04 0.93 0.79 1tbcA10 ILE 69 HD13 0.11 0.01 -0.31 -0.04 0.88 0.65 1tbcA10 PRO 70 HA 0.02 0.03 0.36 -0.51 4.44 4.34 1tbcA10 PRO 70 HB2 0.01 -0.05 -0.02 -0.04 2.28 2.19 1tbcA10 PRO 70 HB3 0.03 0.14 0.13 -0.04 2.02 2.28 1tbcA10 PRO 70 HG2 0.03 -0.05 -0.08 -0.04 2.03 1.88 1tbcA10 PRO 70 HG3 0.04 0.08 0.07 -0.04 2.03 2.17 1tbcA10 PRO 70 HD2 0.04 0.22 -0.69 -0.04 3.68 3.21 1tbcA10 PRO 70 HD3 0.07 -0.08 -0.92 -0.04 3.65 2.68 1tbcA10 LYS 71 H 0.02 0.06 -0.55 -0.55 8.42 7.40 1tbcA10 LYS 71 HA 0.01 0.08 0.47 -0.75 4.32 4.12 1tbcA10 LYS 71 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 1tbcA10 LYS 71 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1tbcA10 LYS 71 HG2 0.02 -0.12 -0.01 -0.04 1.46 1.31 1tbcA10 LYS 71 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.34 1tbcA10 LYS 71 HD2 0.02 0.04 0.05 -0.04 1.69 1.76 1tbcA10 LYS 71 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 1tbcA10 LYS 71 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 1tbcA10 LYS 71 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1tbcA10 GLN 72 H 0.02 0.25 -0.13 -0.55 8.47 8.06 1tbcA10 GLN 72 HA 0.00 0.14 0.49 -0.75 4.36 4.24 1tbcA10 GLN 72 HB2 0.01 -0.18 -0.01 -0.04 2.15 1.93 1tbcA10 GLN 72 HB3 0.01 0.13 0.03 -0.04 2.02 2.14 1tbcA10 GLN 72 HG2 0.01 0.03 -0.17 -0.04 2.40 2.22 1tbcA10 GLN 72 HG3 0.01 -0.17 -0.54 -0.04 2.39 1.64 1tbcA10 GLN 72 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 1tbcA10 GLN 72 HE22 0.02 0.05 -0.11 -0.04 7.69 7.61 1tbcA10 PRO 73 HA 0.01 0.16 0.47 -0.51 4.44 4.56 1tbcA10 PRO 73 HB2 0.01 -0.30 0.15 -0.04 2.28 2.09 1tbcA10 PRO 73 HB3 0.00 0.15 0.15 -0.04 2.02 2.27 1tbcA10 PRO 73 HG2 0.00 -0.16 0.22 -0.04 2.03 2.05 1tbcA10 PRO 73 HG3 0.00 0.16 0.14 -0.04 2.03 2.28 1tbcA10 PRO 73 HD2 0.00 0.13 0.25 -0.04 3.68 4.02 1tbcA10 PRO 73 HD3 0.00 0.22 0.18 -0.04 3.65 4.01 1tbcA10 SER 74 H 0.01 0.16 0.00 -0.55 8.46 8.08 1tbcA10 SER 74 HA 0.01 0.03 0.28 -0.75 4.49 4.05 1tbcA10 SER 74 HB2 0.01 -0.01 -0.44 -0.04 3.95 3.48 1tbcA10 SER 74 HB3 0.02 0.12 0.10 -0.04 3.93 4.12 1tbcA10 SER 75 H 0.01 -0.05 -0.14 -0.55 8.46 7.72 1tbcA10 SER 75 HA 0.01 -0.04 0.44 -0.75 4.49 4.14 1tbcA10 SER 75 HB2 0.01 0.26 -0.36 -0.04 3.95 3.82 1tbcA10 SER 75 HB3 0.00 0.07 -0.11 -0.04 3.93 3.86 1tbcA10 GLN 76 H 0.01 -0.01 -0.00 -0.55 8.47 7.91 1tbcA10 GLN 76 HA 0.00 0.17 0.48 -0.75 4.36 4.26 1tbcA10 GLN 76 HB2 0.00 -0.11 0.17 -0.04 2.15 2.18 1tbcA10 GLN 76 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 1tbcA10 GLN 76 HG2 0.01 0.06 -0.01 -0.04 2.40 2.41 1tbcA10 GLN 76 HG3 0.01 0.07 -0.05 -0.04 2.39 2.37 1tbcA10 GLN 76 HE21 0.01 -0.13 -0.09 -0.04 6.97 6.71 1tbcA10 GLN 76 HE22 0.01 0.17 0.08 -0.04 7.69 7.92 1tbcA10 PRO 77 HA 0.00 0.34 0.58 -0.51 4.44 4.86 1tbcA10 PRO 77 HB2 0.00 0.04 0.09 -0.04 2.28 2.37 1tbcA10 PRO 77 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 1tbcA10 PRO 77 HG2 0.00 0.03 -0.00 -0.04 2.03 2.02 1tbcA10 PRO 77 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 1tbcA10 PRO 77 HD2 0.00 -0.09 -0.02 -0.04 3.68 3.53 1tbcA10 PRO 77 HD3 0.00 -0.06 0.20 -0.04 3.65 3.76 1tbcA10 ARG 78 H 0.00 -0.02 -0.80 -0.55 8.46 7.10 1tbcA10 ARG 78 HA 0.00 0.10 0.37 -0.75 4.34 4.05 1tbcA10 ARG 78 HB2 0.00 -0.00 -0.05 -0.04 1.90 1.81 1tbcA10 ARG 78 HB3 0.00 0.21 -0.28 -0.04 1.80 1.70 1tbcA10 ARG 78 HG2 0.00 -0.26 -0.29 -0.04 1.67 1.08 1tbcA10 ARG 78 HG3 0.00 0.08 -0.27 -0.04 1.67 1.44 1tbcA10 ARG 78 HD2 0.00 0.06 -0.16 -0.04 3.22 3.08 1tbcA10 ARG 78 HD3 0.00 -0.07 -0.13 -0.04 3.22 2.98 1tbcA10 GLY 79 H 0.00 -0.29 -0.14 -0.55 8.43 7.46 1tbcA10 GLY 79 HA2 0.00 0.06 0.41 -0.51 4.01 3.97 1tbcA10 GLY 79 HA3 0.00 -0.11 0.45 -0.51 4.01 3.85 1tbcA10 ASP 80 H 0.00 -0.01 0.12 -0.55 8.40 7.97 1tbcA10 ASP 80 HA 0.00 0.07 0.47 -0.75 4.63 4.42 1tbcA10 ASP 80 HB2 0.00 -0.01 0.07 -0.04 2.71 2.72 1tbcA10 ASP 80 HB3 0.00 0.10 -0.00 -0.04 2.70 2.76 1tbcA10 PRO 81 HA 0.00 0.04 0.41 -0.51 4.44 4.38 1tbcA10 PRO 81 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 1tbcA10 PRO 81 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1tbcA10 PRO 81 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 1tbcA10 PRO 81 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1tbcA10 PRO 81 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 1tbcA10 PRO 81 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 1tbcA10 THR 82 H 0.00 -0.02 0.20 -0.55 8.28 7.92 1tbcA10 THR 82 HA 0.00 0.18 0.87 -0.75 4.39 4.69 1tbcA10 THR 82 HB 0.01 0.33 0.10 -0.04 4.32 4.72 1tbcA10 THR 82 HG23 0.01 0.03 -0.08 -0.04 1.22 1.13 1tbcA10 GLY 83 H 0.00 -0.10 0.07 -0.55 8.43 7.86 1tbcA10 GLY 83 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 1tbcA10 GLY 83 HA3 0.01 0.23 0.60 -0.51 4.01 4.34 1tbcA10 PRO 84 HA 0.00 0.16 0.67 -0.51 4.44 4.76 1tbcA10 PRO 84 HB2 0.00 0.03 0.20 -0.04 2.28 2.48 1tbcA10 PRO 84 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1tbcA10 PRO 84 HG2 0.00 0.10 0.07 -0.04 2.03 2.16 1tbcA10 PRO 84 HG3 0.00 -0.01 0.08 -0.04 2.03 2.07 1tbcA10 PRO 84 HD2 0.01 0.10 -0.10 -0.04 3.68 3.65 1tbcA10 PRO 84 HD3 0.01 0.14 -0.22 -0.04 3.65 3.53 1tbcA10 LYS 85 H 0.00 -0.01 -0.54 -0.55 8.42 7.33 1tbcA10 LYS 85 HA 0.00 0.09 0.47 -0.75 4.32 4.13 1tbcA10 LYS 85 HB2 0.00 -0.07 0.17 -0.04 1.87 1.93 1tbcA10 LYS 85 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1tbcA10 LYS 85 HG2 0.00 -0.35 0.10 -0.04 1.46 1.18 1tbcA10 LYS 85 HG3 0.00 0.01 0.00 -0.04 1.46 1.43 1tbcA10 LYS 85 HD2 0.00 0.03 0.21 -0.04 1.69 1.89 1tbcA10 LYS 85 HD3 0.00 -0.02 0.22 -0.04 1.68 1.84 1tbcA10 LYS 85 HE2 0.00 -0.15 -0.04 -0.04 2.99 2.76 1tbcA10 LYS 85 HE3 0.00 0.03 -0.20 -0.04 2.99 2.78 1tbcA10 GLU 86 H 0.00 -0.00 -0.28 -0.55 8.60 7.78 1tbcA10 GLU 86 HA 0.00 0.19 0.27 -0.75 4.29 4.00 1tbcA10 GLU 86 HB2 0.00 -0.00 0.05 -0.04 2.09 2.09 1tbcA10 GLU 86 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1tbcA10 GLU 86 HG2 0.00 0.10 -0.07 -0.04 2.34 2.33 1tbcA10 GLU 86 HG3 0.00 -0.09 0.03 -0.04 2.34 2.24