============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 25 0.900 37.071 49.815 102.047 -99.200 -91.000 HIS 36 0.900 48.112 46.847 95.366 -99.200 -91.000 TYR 41 0.840 44.065 34.410 97.163 -99.200 -91.000 TYR 48 0.840 49.675 35.834 96.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u78A1 PRO 2 HA 0.01 -0.07 0.16 -0.51 4.44 4.04 1u78A1 PRO 2 HB2 0.01 0.15 -0.01 -0.04 2.28 2.40 1u78A1 PRO 2 HB3 0.01 -0.09 0.08 -0.04 2.02 1.98 1u78A1 PRO 2 HG2 -0.01 -0.01 -0.00 -0.04 2.03 1.97 1u78A1 PRO 2 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 1u78A1 PRO 2 HD2 -0.00 0.03 0.01 -0.04 3.68 3.68 1u78A1 PRO 2 HD3 -0.01 -0.01 0.02 -0.04 3.65 3.61 1u78A1 ARG 3 H 0.03 0.07 0.11 -0.55 8.46 8.11 1u78A1 ARG 3 HA 0.02 0.10 0.33 -0.75 4.34 4.03 1u78A1 ARG 3 HB2 0.03 -0.06 0.07 -0.04 1.90 1.90 1u78A1 ARG 3 HB3 0.02 0.02 0.07 -0.04 1.80 1.87 1u78A1 ARG 3 HG2 0.03 -0.04 0.08 -0.04 1.67 1.69 1u78A1 ARG 3 HG3 0.03 -0.01 0.04 -0.04 1.67 1.69 1u78A1 ARG 3 HD2 0.02 0.02 0.03 -0.04 3.22 3.24 1u78A1 ARG 3 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 1u78A1 GLY 4 H 0.02 0.02 -0.18 -0.55 8.43 7.75 1u78A1 GLY 4 HA2 0.01 0.19 0.80 -0.51 4.01 4.50 1u78A1 GLY 4 HA3 0.02 -0.02 0.28 -0.51 4.01 3.77 1u78A1 SER 5 H 0.01 0.09 0.09 -0.55 8.46 8.10 1u78A1 SER 5 HA 0.01 0.09 0.45 -0.75 4.49 4.29 1u78A1 SER 5 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1u78A1 SER 5 HB3 0.01 0.00 0.11 -0.04 3.93 4.00 1u78A1 ALA 6 H 0.03 0.10 0.12 -0.55 8.40 8.11 1u78A1 ALA 6 HA 0.12 0.04 0.38 -0.75 4.34 4.14 1u78A1 ALA 6 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 1u78A1 LEU 7 H 0.15 0.09 0.13 -0.55 8.37 8.19 1u78A1 LEU 7 HA -0.07 -0.01 0.53 -0.75 4.35 4.05 1u78A1 LEU 7 HB2 -0.54 0.01 0.07 -0.04 1.64 1.13 1u78A1 LEU 7 HB3 -0.38 0.04 -0.09 -0.04 1.64 1.17 1u78A1 LEU 7 HG -0.07 -0.00 0.05 -0.04 1.64 1.57 1u78A1 LEU 7 HD13 -0.50 -0.00 -0.10 -0.04 0.93 0.29 1u78A1 LEU 7 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.63 1u78A1 SER 8 H -0.06 0.05 0.18 -0.55 8.46 8.07 1u78A1 SER 8 HA -0.00 0.21 0.53 -0.75 4.49 4.47 1u78A1 SER 8 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.00 1u78A1 SER 8 HB3 -0.02 0.16 0.14 -0.04 3.93 4.17 1u78A1 ASP 9 H -0.02 0.20 0.14 -0.55 8.40 8.18 1u78A1 ASP 9 HA -0.04 0.15 0.45 -0.75 4.63 4.43 1u78A1 ASP 9 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.76 1u78A1 ASP 9 HB3 -0.01 0.06 0.02 -0.04 2.70 2.72 1u78A1 THR 10 H -0.04 0.12 -0.05 -0.55 8.28 7.76 1u78A1 THR 10 HA -0.04 0.11 0.40 -0.75 4.39 4.10 1u78A1 THR 10 HB -0.03 0.07 0.04 -0.04 4.32 4.35 1u78A1 THR 10 HG23 -0.02 0.01 0.05 -0.04 1.22 1.21 1u78A1 GLU 11 H -0.08 0.02 -0.23 -0.55 8.60 7.76 1u78A1 GLU 11 HA -0.09 0.10 0.32 -0.75 4.29 3.88 1u78A1 GLU 11 HB2 -0.16 0.03 -0.02 -0.04 2.09 1.90 1u78A1 GLU 11 HB3 -0.09 0.09 0.09 -0.04 1.99 2.04 1u78A1 GLU 11 HG2 -0.06 0.04 0.05 -0.04 2.34 2.33 1u78A1 GLU 11 HG3 -0.08 -0.16 0.10 -0.04 2.34 2.16 1u78A1 ARG 12 H -0.20 0.56 -0.34 -0.55 8.46 7.93 1u78A1 ARG 12 HA -0.61 0.02 0.53 -0.75 4.34 3.52 1u78A1 ARG 12 HB2 -0.24 0.06 0.07 -0.04 1.90 1.75 1u78A1 ARG 12 HB3 -0.39 -0.01 -0.02 -0.04 1.80 1.33 1u78A1 ARG 12 HG2 -1.91 -0.00 -0.04 -0.04 1.67 -0.33 1u78A1 ARG 12 HG3 -0.89 -0.12 -0.13 -0.04 1.67 0.49 1u78A1 ARG 12 HD2 -0.63 -0.02 -0.10 -0.04 3.22 2.43 1u78A1 ARG 12 HD3 -0.36 0.07 -0.38 -0.04 3.22 2.51 1u78A1 ALA 13 H -0.09 0.71 0.05 -0.55 8.40 8.53 1u78A1 ALA 13 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 1u78A1 ALA 13 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 1u78A1 GLN 14 H -0.08 0.54 -0.35 -0.55 8.47 8.04 1u78A1 GLN 14 HA -0.03 0.01 0.42 -0.75 4.36 4.01 1u78A1 GLN 14 HB2 -0.06 0.07 0.14 -0.04 2.15 2.25 1u78A1 GLN 14 HB3 -0.03 -0.03 -0.03 -0.04 2.02 1.89 1u78A1 GLN 14 HG2 -0.03 -0.03 -0.02 -0.04 2.40 2.28 1u78A1 GLN 14 HG3 -0.04 0.10 -0.01 -0.04 2.39 2.40 1u78A1 GLN 14 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 1u78A1 GLN 14 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 1u78A1 LEU 15 H -0.10 0.60 0.01 -0.55 8.37 8.34 1u78A1 LEU 15 HA -0.01 -0.06 0.43 -0.75 4.35 3.96 1u78A1 LEU 15 HB2 -0.22 0.18 0.24 -0.04 1.64 1.80 1u78A1 LEU 15 HB3 0.08 -0.06 0.00 -0.04 1.64 1.62 1u78A1 LEU 15 HG -0.14 0.14 0.10 -0.04 1.64 1.71 1u78A1 LEU 15 HD13 -0.30 -0.03 -0.06 -0.04 0.93 0.50 1u78A1 LEU 15 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 1u78A1 ASP 16 H 0.02 0.74 -0.19 -0.55 8.40 8.42 1u78A1 ASP 16 HA 0.09 -0.02 0.35 -0.75 4.63 4.30 1u78A1 ASP 16 HB2 0.03 0.13 0.20 -0.04 2.71 3.02 1u78A1 ASP 16 HB3 0.04 -0.05 0.02 -0.04 2.70 2.67 1u78A1 VAL 17 H 0.01 0.54 0.00 -0.55 8.24 8.24 1u78A1 VAL 17 HA 0.01 -0.02 0.29 -0.75 4.13 3.66 1u78A1 VAL 17 HB 0.00 0.04 0.14 -0.04 2.12 2.26 1u78A1 VAL 17 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.90 1u78A1 VAL 17 HG23 0.00 -0.02 0.02 -0.04 0.95 0.92 1u78A1 MET 18 H 0.01 0.61 -0.21 -0.55 8.47 8.33 1u78A1 MET 18 HA 0.01 0.01 0.40 -0.75 4.52 4.18 1u78A1 MET 18 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 1u78A1 MET 18 HB3 0.01 -0.10 0.00 -0.04 2.03 1.90 1u78A1 MET 18 HG2 -0.00 -0.06 -0.02 -0.04 2.63 2.50 1u78A1 MET 18 HG3 -0.01 0.27 -0.11 -0.04 2.56 2.67 1u78A1 MET 18 HE3 -0.02 0.02 -0.12 -0.04 2.10 1.95 1u78A1 LYS 19 H 0.02 0.67 -0.05 -0.55 8.42 8.50 1u78A1 LYS 19 HA 0.01 -0.02 0.52 -0.75 4.32 4.09 1u78A1 LYS 19 HB2 0.03 -0.09 0.10 -0.04 1.87 1.87 1u78A1 LYS 19 HB3 0.03 0.25 0.23 -0.04 1.79 2.26 1u78A1 LYS 19 HG2 0.01 -0.01 0.00 -0.04 1.46 1.41 1u78A1 LYS 19 HG3 0.01 0.02 -0.30 -0.04 1.46 1.15 1u78A1 LYS 19 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 1u78A1 LYS 19 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 1u78A1 LYS 19 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1u78A1 LYS 19 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1u78A1 LEU 20 H 0.01 0.49 -0.01 -0.55 8.37 8.32 1u78A1 LEU 20 HA 0.01 0.00 0.45 -0.75 4.35 4.06 1u78A1 LEU 20 HB2 0.01 0.11 0.06 -0.04 1.64 1.78 1u78A1 LEU 20 HB3 0.00 -0.05 0.10 -0.04 1.64 1.65 1u78A1 LEU 20 HG 0.01 0.08 0.04 -0.04 1.64 1.73 1u78A1 LEU 20 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 1u78A1 LEU 20 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 1u78A1 LEU 21 H 0.01 0.37 -0.65 -0.55 8.37 7.56 1u78A1 LEU 21 HA 0.00 0.10 0.79 -0.75 4.35 4.49 1u78A1 LEU 21 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 1u78A1 LEU 21 HB3 0.01 -0.10 0.15 -0.04 1.64 1.65 1u78A1 LEU 21 HG 0.00 -0.00 -0.10 -0.04 1.64 1.51 1u78A1 LEU 21 HD13 0.00 0.00 -0.10 -0.04 0.93 0.79 1u78A1 LEU 21 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1u78A1 ASN 22 H 0.01 0.59 -0.27 -0.55 8.53 8.31 1u78A1 ASN 22 HA 0.01 0.06 0.36 -0.75 4.76 4.43 1u78A1 ASN 22 HB2 0.01 0.07 -0.39 -0.04 2.88 2.52 1u78A1 ASN 22 HB3 0.01 -0.11 0.20 -0.04 2.79 2.85 1u78A1 ASN 22 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 1u78A1 ASN 22 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 1u78A1 VAL 23 H 0.01 0.42 -0.16 -0.55 8.24 7.96 1u78A1 VAL 23 HA 0.01 0.03 0.55 -0.75 4.13 3.97 1u78A1 VAL 23 HB 0.01 -0.03 -0.06 -0.04 2.12 2.00 1u78A1 VAL 23 HG13 0.02 0.04 -0.14 -0.04 0.97 0.84 1u78A1 VAL 23 HG23 0.01 0.04 -0.03 -0.04 0.95 0.92 1u78A1 SER 24 H 0.02 0.07 0.14 -0.55 8.46 8.14 1u78A1 SER 24 HA 0.03 0.20 0.47 -0.75 4.49 4.43 1u78A1 SER 24 HB2 0.07 -0.09 0.19 -0.04 3.95 4.08 1u78A1 SER 24 HB3 0.04 0.17 0.16 -0.04 3.93 4.25 1u78A1 LEU 25 H 0.04 0.15 0.17 -0.55 8.37 8.19 1u78A1 LEU 25 HA -0.00 0.23 0.44 -0.75 4.35 4.26 1u78A1 LEU 25 HB2 -0.04 -0.01 0.16 -0.04 1.64 1.71 1u78A1 LEU 25 HB3 -0.09 -0.04 -0.03 -0.04 1.64 1.44 1u78A1 LEU 25 HG 0.00 0.08 -0.02 -0.04 1.64 1.66 1u78A1 LEU 25 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1u78A1 LEU 25 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 1u78A1 HIS 26 H 0.10 0.11 0.05 -0.55 8.41 8.12 1u78A1 HIS 26 HA 0.01 0.08 0.42 -0.75 4.63 4.38 1u78A1 HIS 26 HB2 0.01 -0.04 0.13 -0.04 3.26 3.33 1u78A1 HIS 26 HB3 0.01 0.09 0.02 -0.04 3.20 3.28 1u78A1 HIS 26 HD2 0.01 -0.01 0.07 -0.04 6.97 6.99 1u78A1 HIS 26 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 1u78A1 GLU 27 H 0.10 0.03 -0.35 -0.55 8.60 7.83 1u78A1 GLU 27 HA 0.05 0.09 0.27 -0.75 4.29 3.94 1u78A1 GLU 27 HB2 0.04 -0.11 0.02 -0.04 2.09 2.00 1u78A1 GLU 27 HB3 0.02 0.11 -0.12 -0.04 1.99 1.96 1u78A1 GLU 27 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 1u78A1 GLU 27 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1u78A1 MET 28 H 0.02 0.25 -0.52 -0.55 8.47 7.67 1u78A1 MET 28 HA 0.00 0.06 0.41 -0.75 4.52 4.24 1u78A1 MET 28 HB2 0.00 0.11 0.19 -0.04 2.15 2.41 1u78A1 MET 28 HB3 -0.01 -0.05 -0.06 -0.04 2.03 1.87 1u78A1 MET 28 HG2 -0.00 -0.04 -0.02 -0.04 2.63 2.53 1u78A1 MET 28 HG3 0.01 0.03 -0.09 -0.04 2.56 2.46 1u78A1 MET 28 HE3 0.01 0.01 -0.23 -0.04 2.10 1.85 1u78A1 SER 29 H -0.00 0.59 -0.09 -0.55 8.46 8.42 1u78A1 SER 29 HA -0.01 -0.00 0.31 -0.75 4.49 4.04 1u78A1 SER 29 HB2 -0.02 0.20 -0.04 -0.04 3.95 4.05 1u78A1 SER 29 HB3 -0.03 0.03 0.11 -0.04 3.93 3.99 1u78A1 ARG 30 H 0.02 0.47 -0.22 -0.55 8.46 8.18 1u78A1 ARG 30 HA 0.02 0.03 0.64 -0.75 4.34 4.27 1u78A1 ARG 30 HB2 0.03 0.07 0.14 -0.04 1.90 2.09 1u78A1 ARG 30 HB3 0.02 0.00 -0.02 -0.04 1.80 1.76 1u78A1 ARG 30 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 1u78A1 ARG 30 HG3 0.05 0.05 0.01 -0.04 1.67 1.75 1u78A1 ARG 30 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 1u78A1 ARG 30 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.14 1u78A1 LYS 31 H 0.01 0.50 -0.07 -0.55 8.42 8.29 1u78A1 LYS 31 HA -0.00 0.05 0.34 -0.75 4.32 3.95 1u78A1 LYS 31 HB2 -0.01 0.03 0.01 -0.04 1.87 1.86 1u78A1 LYS 31 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.79 1u78A1 LYS 31 HG2 0.01 0.16 0.16 -0.04 1.46 1.75 1u78A1 LYS 31 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1u78A1 LYS 31 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1u78A1 LYS 31 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1u78A1 LYS 31 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1u78A1 LYS 31 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.81 1u78A1 ILE 32 H -0.01 0.35 -0.26 -0.55 8.25 7.78 1u78A1 ILE 32 HA -0.02 0.28 1.04 -0.75 4.18 4.73 1u78A1 ILE 32 HB -0.04 -0.07 0.14 -0.04 1.89 1.87 1u78A1 ILE 32 HG12 -0.04 0.10 -0.07 -0.04 1.49 1.44 1u78A1 ILE 32 HG13 -0.03 -0.01 -0.18 -0.04 1.21 0.95 1u78A1 ILE 32 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.71 1u78A1 ILE 32 HD13 -0.08 -0.02 -0.05 -0.04 0.88 0.69 1u78A1 SER 33 H -0.01 0.32 -0.28 -0.55 8.46 7.95 1u78A1 SER 33 HA 0.00 0.06 0.38 -0.75 4.49 4.18 1u78A1 SER 33 HB2 -0.01 0.06 -0.19 -0.04 3.95 3.77 1u78A1 SER 33 HB3 -0.00 -0.08 0.15 -0.04 3.93 3.96 1u78A1 ARG 34 H -0.01 0.47 0.08 -0.55 8.46 8.45 1u78A1 ARG 34 HA -0.01 0.08 0.71 -0.75 4.34 4.37 1u78A1 ARG 34 HB2 -0.03 -0.04 -0.16 -0.04 1.90 1.63 1u78A1 ARG 34 HB3 -0.03 -0.06 -0.05 -0.04 1.80 1.62 1u78A1 ARG 34 HG2 -0.03 0.41 -0.33 -0.04 1.67 1.68 1u78A1 ARG 34 HG3 -0.06 -0.09 -0.09 -0.04 1.67 1.39 1u78A1 ARG 34 HD2 -0.02 -0.12 0.04 -0.04 3.22 3.08 1u78A1 ARG 34 HD3 -0.01 0.13 0.08 -0.04 3.22 3.38 1u78A1 SER 35 H 0.01 0.13 0.11 -0.55 8.46 8.16 1u78A1 SER 35 HA 0.01 0.13 0.42 -0.75 4.49 4.29 1u78A1 SER 35 HB2 0.06 -0.04 0.09 -0.04 3.95 4.02 1u78A1 SER 35 HB3 0.04 0.13 0.11 -0.04 3.93 4.16 1u78A1 ARG 36 H -0.01 0.18 0.16 -0.55 8.46 8.24 1u78A1 ARG 36 HA -0.03 0.13 0.49 -0.75 4.34 4.17 1u78A1 ARG 36 HB2 -0.07 -0.02 0.17 -0.04 1.90 1.94 1u78A1 ARG 36 HB3 -0.07 0.05 -0.02 -0.04 1.80 1.71 1u78A1 ARG 36 HG2 -0.17 -0.01 -0.18 -0.04 1.67 1.27 1u78A1 ARG 36 HG3 -0.14 0.07 0.01 -0.04 1.67 1.57 1u78A1 ARG 36 HD2 -0.63 -0.03 -0.05 -0.04 3.22 2.47 1u78A1 ARG 36 HD3 -1.06 -0.02 -0.03 -0.04 3.22 2.07 1u78A1 HIS 37 H 0.10 0.12 -0.04 -0.55 8.41 8.05 1u78A1 HIS 37 HA -0.00 0.07 0.29 -0.75 4.63 4.24 1u78A1 HIS 37 HB2 -0.00 0.01 0.10 -0.04 3.26 3.33 1u78A1 HIS 37 HB3 0.01 -0.05 0.01 -0.04 3.20 3.12 1u78A1 HIS 37 HD2 0.01 -0.01 0.04 -0.04 6.97 6.97 1u78A1 HIS 37 HE1 0.02 0.03 -0.02 -0.04 7.75 7.73 1u78A1 CYS 38 H 0.03 0.03 -0.72 -0.55 8.50 7.29 1u78A1 CYS 38 HA -0.13 0.07 0.20 -0.75 4.58 3.97 1u78A1 CYS 38 HB2 -0.03 -0.02 0.03 -0.04 2.97 2.92 1u78A1 CYS 38 HB3 -0.01 0.07 0.09 -0.04 2.97 3.07 1u78A1 ILE 39 H -0.01 0.37 0.04 -0.55 8.25 8.10 1u78A1 ILE 39 HA 0.02 0.01 0.47 -0.75 4.18 3.93 1u78A1 ILE 39 HB -0.00 0.04 0.17 -0.04 1.89 2.05 1u78A1 ILE 39 HG12 -0.04 0.01 -0.05 -0.04 1.49 1.38 1u78A1 ILE 39 HG13 -0.04 -0.08 -0.00 -0.04 1.21 1.05 1u78A1 ILE 39 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 1u78A1 ILE 39 HD13 -0.02 0.05 -0.24 -0.04 0.88 0.63 1u78A1 ARG 40 H 0.02 0.60 -0.13 -0.55 8.46 8.39 1u78A1 ARG 40 HA 0.02 0.00 0.30 -0.75 4.34 3.91 1u78A1 ARG 40 HB2 0.03 -0.04 -0.06 -0.04 1.90 1.79 1u78A1 ARG 40 HB3 0.05 0.10 -0.05 -0.04 1.80 1.86 1u78A1 ARG 40 HG2 0.03 0.04 -0.09 -0.04 1.67 1.60 1u78A1 ARG 40 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1u78A1 ARG 40 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 1u78A1 ARG 40 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1u78A1 VAL 41 H 0.02 0.40 -0.34 -0.55 8.24 7.77 1u78A1 VAL 41 HA 0.02 0.03 0.42 -0.75 4.13 3.85 1u78A1 VAL 41 HB -0.00 0.16 0.17 -0.04 2.12 2.41 1u78A1 VAL 41 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 1u78A1 VAL 41 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 1u78A1 TYR 42 H 0.12 0.44 0.01 -0.55 8.29 8.31 1u78A1 TYR 42 HA 0.04 0.02 0.36 -0.75 4.56 4.22 1u78A1 TYR 42 HB2 -0.38 -0.06 0.08 -0.04 3.06 2.67 1u78A1 TYR 42 HB3 -0.15 0.03 0.18 -0.04 2.98 3.00 1u78A1 TYR 42 HD2 -0.29 0.00 -0.06 -0.04 7.15 6.77 1u78A1 TYR 42 HE2 -0.08 0.04 -0.07 -0.04 6.85 6.69 1u78A1 LEU 43 H 0.04 0.64 -0.11 -0.55 8.37 8.40 1u78A1 LEU 43 HA -0.32 0.03 0.38 -0.75 4.35 3.69 1u78A1 LEU 43 HB2 -0.00 0.03 0.02 -0.04 1.64 1.66 1u78A1 LEU 43 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 1u78A1 LEU 43 HG 0.16 0.07 -0.01 -0.04 1.64 1.81 1u78A1 LEU 43 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1u78A1 LEU 43 HD23 0.19 -0.01 -0.15 -0.04 0.89 0.87 1u78A1 LYS 44 H -0.05 0.48 -0.21 -0.55 8.42 8.09 1u78A1 LYS 44 HA -0.04 -0.03 0.29 -0.75 4.32 3.79 1u78A1 LYS 44 HB2 -0.01 0.09 0.17 -0.04 1.87 2.08 1u78A1 LYS 44 HB3 -0.02 -0.06 0.00 -0.04 1.79 1.68 1u78A1 LYS 44 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 1u78A1 LYS 44 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.43 1u78A1 LYS 44 HD2 0.01 0.05 -0.11 -0.04 1.69 1.60 1u78A1 LYS 44 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1u78A1 LYS 44 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 1u78A1 LYS 44 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1u78A1 ASP 45 H -0.14 0.31 -0.70 -0.55 8.40 7.33 1u78A1 ASP 45 HA -0.08 0.07 0.61 -0.75 4.63 4.48 1u78A1 ASP 45 HB2 -0.03 0.08 -0.43 -0.04 2.71 2.29 1u78A1 ASP 45 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 1u78A1 PRO 46 HA -0.49 0.10 0.42 -0.51 4.44 3.95 1u78A1 PRO 46 HB2 -0.19 -0.02 -0.01 -0.04 2.28 2.02 1u78A1 PRO 46 HB3 -0.99 0.04 0.07 -0.04 2.02 1.10 1u78A1 PRO 46 HG2 -0.13 -0.07 0.11 -0.04 2.03 1.90 1u78A1 PRO 46 HG3 -0.20 0.05 0.08 -0.04 2.03 1.92 1u78A1 PRO 46 HD2 -0.13 0.07 0.10 -0.04 3.68 3.68 1u78A1 PRO 46 HD3 -0.26 0.41 0.05 -0.04 3.65 3.81 1u78A1 VAL 47 H -0.06 0.15 -0.09 -0.55 8.24 7.69 1u78A1 VAL 47 HA 0.02 0.05 0.32 -0.75 4.13 3.76 1u78A1 VAL 47 HB -0.02 -0.01 0.01 -0.04 2.12 2.07 1u78A1 VAL 47 HG13 0.00 0.00 -0.09 -0.04 0.97 0.85 1u78A1 VAL 47 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 1u78A1 SER 48 H 0.01 0.28 -0.55 -0.55 8.46 7.65 1u78A1 SER 48 HA 0.02 0.25 0.90 -0.75 4.49 4.91 1u78A1 SER 48 HB2 -0.00 -0.09 0.11 -0.04 3.95 3.93 1u78A1 SER 48 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.81 1u78A1 TYR 49 H 0.16 0.43 -0.05 -0.55 8.29 8.27 1u78A1 TYR 49 HA 0.04 -0.06 0.62 -0.75 4.56 4.39 1u78A1 TYR 49 HB2 0.18 0.06 0.18 -0.04 3.06 3.43 1u78A1 TYR 49 HB3 0.16 0.05 0.10 -0.04 2.98 3.25 1u78A1 TYR 49 HD2 0.09 0.04 -0.11 -0.04 7.15 7.13 1u78A1 TYR 49 HE2 0.01 0.06 -0.01 -0.04 6.85 6.86 1u78A1 GLY 50 H -0.57 0.07 0.21 -0.55 8.43 7.61 1u78A1 GLY 50 HA2 -0.34 -0.03 0.31 -0.51 4.01 3.44 1u78A1 GLY 50 HA3 -0.21 0.08 0.40 -0.51 4.01 3.77 1u78A1 THR 51 H -0.10 0.22 -0.04 -0.55 8.28 7.81 1u78A1 THR 51 HA -0.03 0.16 0.38 -0.75 4.39 4.14 1u78A1 THR 51 HB -0.01 0.27 -0.10 -0.04 4.32 4.44 1u78A1 THR 51 HG23 -0.02 -0.05 -0.11 -0.04 1.22 1.00 1u78A1 SER 52 H -0.07 0.02 -0.08 -0.55 8.46 7.79 1u78A1 SER 52 HA -0.03 0.10 0.67 -0.75 4.49 4.48 1u78A1 SER 52 HB2 -0.02 0.02 0.02 -0.04 3.95 3.93 1u78A1 SER 52 HB3 -0.04 -0.06 0.11 -0.04 3.93 3.89 1u78A1 LYS 53 H -0.02 0.13 0.17 -0.55 8.42 8.14 1u78A1 LYS 53 HA -0.02 0.06 0.26 -0.75 4.32 3.87 1u78A1 LYS 53 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 1u78A1 LYS 53 HB3 -0.01 -0.02 -0.09 -0.04 1.79 1.63 1u78A1 LYS 53 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.44 1u78A1 LYS 53 HG3 -0.01 0.03 0.01 -0.04 1.46 1.44 1u78A1 LYS 53 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1u78A1 LYS 53 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1u78A1 LYS 53 HE2 -0.01 0.15 -0.03 -0.04 2.99 3.06 1u78A1 LYS 53 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1u78A1 ARG 54 H -0.02 0.20 0.13 -0.55 8.46 8.22 1u78A1 ARG 54 HA -0.01 0.13 0.81 -0.75 4.34 4.52 1u78A1 ARG 54 HB2 -0.02 -0.06 0.12 -0.04 1.90 1.91 1u78A1 ARG 54 HB3 -0.01 0.10 -0.12 -0.04 1.80 1.73 1u78A1 ARG 54 HG2 -0.01 -0.00 0.00 -0.04 1.67 1.62 1u78A1 ARG 54 HG3 -0.02 0.07 -0.09 -0.04 1.67 1.59 1u78A1 ARG 54 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1u78A1 ARG 54 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1u78A1 ALA 55 H -0.01 0.11 0.08 -0.55 8.40 8.04 1u78A1 ALA 55 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1u78A1 ALA 55 HB3 -0.00 0.00 0.10 -0.04 1.41 1.46 1u78A1 PRO 56 HA -0.00 0.05 0.47 -0.51 4.44 4.45 1u78A1 PRO 56 HB2 -0.00 0.08 0.09 -0.04 2.28 2.41 1u78A1 PRO 56 HB3 -0.00 -0.00 0.15 -0.04 2.02 2.12 1u78A1 PRO 56 HG2 -0.00 0.07 0.00 -0.04 2.03 2.06 1u78A1 PRO 56 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.05 1u78A1 PRO 56 HD2 -0.00 0.01 0.22 -0.04 3.68 3.87 1u78A1 PRO 56 HD3 -0.01 0.17 0.23 -0.04 3.65 4.01 1u78A1 ARG 57 H -0.00 0.03 0.13 -0.55 8.46 8.07 1u78A1 ARG 57 HA -0.00 0.09 0.52 -0.75 4.34 4.19 1u78A1 ARG 57 HB2 -0.00 -0.00 0.14 -0.04 1.90 2.00 1u78A1 ARG 57 HB3 -0.00 -0.00 0.13 -0.04 1.80 1.88 1u78A1 ARG 57 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 1u78A1 ARG 57 HG3 -0.00 0.03 -0.25 -0.04 1.67 1.41 1u78A1 ARG 57 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1u78A1 ARG 57 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1u78A1 ARG 58 H -0.00 0.08 0.15 -0.55 8.46 8.14 1u78A1 ARG 58 HA -0.00 0.12 0.58 -0.75 4.34 4.28 1u78A1 ARG 58 HB2 -0.00 0.14 -0.01 -0.04 1.90 1.99 1u78A1 ARG 58 HB3 -0.00 -0.06 0.09 -0.04 1.80 1.79 1u78A1 ARG 58 HG2 -0.00 -0.05 0.11 -0.04 1.67 1.68 1u78A1 ARG 58 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.65 1u78A1 ARG 58 HD2 -0.00 0.03 -0.08 -0.04 3.22 3.13 1u78A1 ARG 58 HD3 -0.00 0.04 -0.07 -0.04 3.22 3.14 1u78A1 LYS 59 H -0.00 0.07 0.13 -0.55 8.42 8.07 1u78A1 LYS 59 HA -0.00 0.08 0.41 -0.75 4.32 4.06 1u78A1 LYS 59 HB2 -0.00 0.11 0.09 -0.04 1.87 2.03 1u78A1 LYS 59 HB3 -0.00 -0.13 0.18 -0.04 1.79 1.80 1u78A1 LYS 59 HG2 -0.00 0.05 0.04 -0.04 1.46 1.50 1u78A1 LYS 59 HG3 -0.00 0.02 0.08 -0.04 1.46 1.51 1u78A1 LYS 59 HD2 -0.00 -0.06 0.05 -0.04 1.69 1.63 1u78A1 LYS 59 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1u78A1 LYS 59 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1u78A1 LYS 59 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1u78A1 ALA 60 H -0.00 0.08 0.16 -0.55 8.40 8.10 1u78A1 ALA 60 HA -0.00 0.24 0.61 -0.75 4.34 4.44 1u78A1 ALA 60 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 1u78A1 LEU 61 H -0.00 0.05 -0.09 -0.55 8.37 7.78 1u78A1 LEU 61 HA -0.00 0.22 0.83 -0.75 4.35 4.64 1u78A1 LEU 61 HB2 -0.00 -0.05 -0.00 -0.04 1.64 1.55 1u78A1 LEU 61 HB3 -0.00 0.02 -0.10 -0.04 1.64 1.52 1u78A1 LEU 61 HG -0.00 -0.10 -0.27 -0.04 1.64 1.22 1u78A1 LEU 61 HD13 -0.00 -0.00 -0.19 -0.04 0.93 0.70 1u78A1 LEU 61 HD23 -0.00 0.07 -0.08 -0.04 0.89 0.84 1u78A1 SER 62 H -0.00 0.16 0.13 -0.55 8.46 8.20 1u78A1 SER 62 HA -0.00 0.18 0.62 -0.75 4.49 4.54 1u78A1 SER 62 HB2 -0.00 0.07 0.14 -0.04 3.95 4.12 1u78A1 SER 62 HB3 -0.00 0.15 0.13 -0.04 3.93 4.17 1u78A1 VAL 63 H -0.00 0.22 0.14 -0.55 8.24 8.05 1u78A1 VAL 63 HA -0.00 0.10 0.43 -0.75 4.13 3.90 1u78A1 VAL 63 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 1u78A1 VAL 63 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 1u78A1 VAL 63 HG23 -0.00 0.03 0.08 -0.04 0.95 1.02 1u78A1 ARG 64 H -0.00 0.07 -0.22 -0.55 8.46 7.75 1u78A1 ARG 64 HA -0.00 0.12 0.44 -0.75 4.34 4.14 1u78A1 ARG 64 HB2 -0.00 0.00 0.09 -0.04 1.90 1.95 1u78A1 ARG 64 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.79 1u78A1 ARG 64 HG2 -0.00 0.02 -0.08 -0.04 1.67 1.57 1u78A1 ARG 64 HG3 -0.00 0.02 0.01 -0.04 1.67 1.67 1u78A1 ARG 64 HD2 -0.00 0.04 -0.03 -0.04 3.22 3.19 1u78A1 ARG 64 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.20 1u78A1 ASP 65 H -0.00 0.02 -0.12 -0.55 8.40 7.76 1u78A1 ASP 65 HA -0.00 0.07 0.28 -0.75 4.63 4.22 1u78A1 ASP 65 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.77 1u78A1 ASP 65 HB3 -0.00 0.06 0.02 -0.04 2.70 2.73 1u78A1 GLU 66 H -0.00 0.65 -0.23 -0.55 8.60 8.47 1u78A1 GLU 66 HA -0.00 -0.03 0.39 -0.75 4.29 3.89 1u78A1 GLU 66 HB2 -0.00 0.09 -0.02 -0.04 2.09 2.12 1u78A1 GLU 66 HB3 -0.00 0.07 0.00 -0.04 1.99 2.02 1u78A1 GLU 66 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.31 1u78A1 GLU 66 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.22 1u78A1 ARG 67 H -0.00 0.61 -0.09 -0.55 8.46 8.42 1u78A1 ARG 67 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 1u78A1 ARG 67 HB2 -0.00 0.11 0.19 -0.04 1.90 2.15 1u78A1 ARG 67 HB3 -0.00 0.03 0.15 -0.04 1.80 1.93 1u78A1 ARG 67 HG2 -0.00 -0.02 -0.04 -0.04 1.67 1.57 1u78A1 ARG 67 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.68 1u78A1 ARG 67 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1u78A1 ARG 67 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.18 1u78A1 ASN 68 H -0.00 0.59 -0.10 -0.55 8.53 8.48 1u78A1 ASN 68 HA -0.00 0.03 0.55 -0.75 4.76 4.59 1u78A1 ASN 68 HB2 -0.00 0.07 0.08 -0.04 2.88 2.99 1u78A1 ASN 68 HB3 -0.00 -0.03 -0.01 -0.04 2.79 2.71 1u78A1 ASN 68 HD21 -0.00 -0.06 -0.14 -0.04 7.03 6.79 1u78A1 ASN 68 HD22 -0.00 -0.02 -0.15 -0.04 7.74 7.52 1u78A1 VAL 69 H -0.00 0.74 -0.02 -0.55 8.24 8.41 1u78A1 VAL 69 HA -0.00 -0.04 0.38 -0.75 4.13 3.71 1u78A1 VAL 69 HB -0.00 0.19 0.22 -0.04 2.12 2.49 1u78A1 VAL 69 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1u78A1 VAL 69 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.87 1u78A1 ILE 70 H -0.00 0.61 -0.11 -0.55 8.25 8.19 1u78A1 ILE 70 HA -0.00 0.01 0.36 -0.75 4.18 3.80 1u78A1 ILE 70 HB -0.00 0.08 0.11 -0.04 1.89 2.04 1u78A1 ILE 70 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.45 1u78A1 ILE 70 HG13 -0.00 -0.09 -0.06 -0.04 1.21 1.02 1u78A1 ILE 70 HG23 -0.00 0.00 -0.07 -0.04 0.93 0.82 1u78A1 ILE 70 HD13 -0.00 0.02 -0.20 -0.04 0.88 0.66 1u78A1 ARG 71 H -0.00 0.52 -0.13 -0.55 8.46 8.29 1u78A1 ARG 71 HA -0.00 0.01 0.37 -0.75 4.34 3.96 1u78A1 ARG 71 HB2 -0.00 0.09 0.18 -0.04 1.90 2.12 1u78A1 ARG 71 HB3 -0.00 0.05 0.15 -0.04 1.80 1.96 1u78A1 ARG 71 HG2 -0.00 -0.02 -0.07 -0.04 1.67 1.54 1u78A1 ARG 71 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.69 1u78A1 ARG 71 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1u78A1 ARG 71 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1u78A1 ALA 72 H -0.00 0.60 -0.20 -0.55 8.40 8.25 1u78A1 ALA 72 HA -0.00 -0.01 0.47 -0.75 4.34 4.05 1u78A1 ALA 72 HB3 -0.00 0.00 0.09 -0.04 1.41 1.47 1u78A1 ALA 73 H -0.00 0.42 -0.14 -0.55 8.40 8.14 1u78A1 ALA 73 HA -0.00 0.17 0.69 -0.75 4.34 4.44 1u78A1 ALA 73 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.42 1u78A1 SER 74 H -0.00 0.62 -0.00 -0.55 8.46 8.53 1u78A1 SER 74 HA -0.00 0.04 0.53 -0.75 4.49 4.30 1u78A1 SER 74 HB2 -0.00 0.17 0.11 -0.04 3.95 4.19 1u78A1 SER 74 HB3 -0.00 -0.03 -0.05 -0.04 3.93 3.81 1u78A1 ASN 75 H -0.00 0.26 -0.29 -0.55 8.53 7.96 1u78A1 ASN 75 HA -0.00 0.05 0.55 -0.75 4.76 4.61 1u78A1 ASN 75 HB2 -0.00 0.14 0.20 -0.04 2.88 3.18 1u78A1 ASN 75 HB3 -0.00 -0.08 -0.01 -0.04 2.79 2.67 1u78A1 ASN 75 HD21 -0.00 -0.10 0.00 -0.04 7.03 6.89 1u78A1 ASN 75 HD22 -0.00 0.44 0.11 -0.04 7.74 8.25 1u78A1 SER 76 H -0.00 0.42 0.08 -0.55 8.46 8.42 1u78A1 SER 76 HA -0.00 0.17 0.81 -0.75 4.49 4.72 1u78A1 SER 76 HB2 -0.00 -0.02 -0.08 -0.04 3.95 3.81 1u78A1 SER 76 HB3 -0.00 -0.00 -0.03 -0.04 3.93 3.86 1u78A1 CYS 77 H -0.00 0.14 0.07 -0.55 8.50 8.16 1u78A1 CYS 77 HA -0.00 0.24 0.84 -0.75 4.58 4.91 1u78A1 CYS 77 HB2 -0.00 -0.06 0.20 -0.04 2.97 3.07 1u78A1 CYS 77 HB3 -0.00 0.04 0.10 -0.04 2.97 3.06 1u78A1 LYS 78 H -0.00 0.44 -0.20 -0.55 8.42 8.11 1u78A1 LYS 78 HA -0.00 0.10 0.75 -0.75 4.32 4.41 1u78A1 LYS 78 HB2 -0.00 0.07 -0.04 -0.04 1.87 1.87 1u78A1 LYS 78 HB3 -0.00 -0.11 0.04 -0.04 1.79 1.68 1u78A1 LYS 78 HG2 -0.00 -0.04 -0.26 -0.04 1.46 1.11 1u78A1 LYS 78 HG3 -0.00 0.08 -0.06 -0.04 1.46 1.44 1u78A1 LYS 78 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1u78A1 LYS 78 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1u78A1 LYS 78 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 1u78A1 LYS 78 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1u78A1 THR 79 H -0.00 0.09 0.10 -0.55 8.28 7.92 1u78A1 THR 79 HA -0.00 0.20 0.48 -0.75 4.39 4.32 1u78A1 THR 79 HB -0.00 -0.01 0.15 -0.04 4.32 4.41 1u78A1 THR 79 HG23 -0.00 0.06 0.06 -0.04 1.22 1.29 1u78A1 ALA 80 H -0.00 0.20 0.16 -0.55 8.40 8.21 1u78A1 ALA 80 HA -0.00 0.16 0.43 -0.75 4.34 4.18 1u78A1 ALA 80 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 1u78A1 ARG 81 H -0.00 0.10 -0.11 -0.55 8.46 7.90 1u78A1 ARG 81 HA -0.00 0.03 0.33 -0.75 4.34 3.95 1u78A1 ARG 81 HB2 -0.00 -0.00 0.10 -0.04 1.90 1.95 1u78A1 ARG 81 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.80 1u78A1 ARG 81 HG2 -0.00 0.05 -0.10 -0.04 1.67 1.58 1u78A1 ARG 81 HG3 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1u78A1 ARG 81 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 1u78A1 ARG 81 HD3 -0.00 0.06 -0.01 -0.04 3.22 3.23 1u78A1 ASP 82 H -0.00 0.01 -0.36 -0.55 8.40 7.50 1u78A1 ASP 82 HA -0.00 0.05 0.36 -0.75 4.63 4.29 1u78A1 ASP 82 HB2 -0.00 0.20 0.10 -0.04 2.71 2.97 1u78A1 ASP 82 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.72 1u78A1 ILE 83 H -0.00 0.52 -0.15 -0.55 8.25 8.07 1u78A1 ILE 83 HA -0.00 0.02 0.30 -0.75 4.18 3.75 1u78A1 ILE 83 HB -0.00 0.09 0.16 -0.04 1.89 2.10 1u78A1 ILE 83 HG12 -0.00 -0.01 -0.04 -0.04 1.49 1.40 1u78A1 ILE 83 HG13 -0.00 -0.03 -0.06 -0.04 1.21 1.08 1u78A1 ILE 83 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 1u78A1 ILE 83 HD13 -0.00 0.03 -0.11 -0.04 0.88 0.75 1u78A1 ARG 84 H -0.00 0.56 -0.12 -0.55 8.46 8.35 1u78A1 ARG 84 HA -0.00 -0.02 0.32 -0.75 4.34 3.88 1u78A1 ARG 84 HB2 -0.00 -0.00 0.06 -0.04 1.90 1.92 1u78A1 ARG 84 HB3 -0.00 0.13 0.13 -0.04 1.80 2.02 1u78A1 ARG 84 HG2 -0.00 -0.17 -0.05 -0.04 1.67 1.41 1u78A1 ARG 84 HG3 -0.00 0.09 0.01 -0.04 1.67 1.72 1u78A1 ARG 84 HD2 -0.00 0.10 -0.04 -0.04 3.22 3.25 1u78A1 ARG 84 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1u78A1 ASN 85 H -0.00 0.57 -0.12 -0.55 8.53 8.44 1u78A1 ASN 85 HA -0.00 -0.01 0.60 -0.75 4.76 4.60 1u78A1 ASN 85 HB2 -0.00 0.12 0.15 -0.04 2.88 3.10 1u78A1 ASN 85 HB3 -0.00 -0.01 0.05 -0.04 2.79 2.78 1u78A1 ASN 85 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.94 1u78A1 ASN 85 HD22 -0.00 0.02 0.00 -0.04 7.74 7.73 1u78A1 GLU 86 H -0.00 0.54 -0.06 -0.55 8.60 8.53 1u78A1 GLU 86 HA -0.00 0.03 0.43 -0.75 4.29 3.99 1u78A1 GLU 86 HB2 -0.00 0.10 0.04 -0.04 2.09 2.19 1u78A1 GLU 86 HB3 -0.00 0.01 -0.00 -0.04 1.99 1.96 1u78A1 GLU 86 HG2 -0.00 0.00 0.05 -0.04 2.34 2.36 1u78A1 GLU 86 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1u78A1 LEU 87 H -0.00 0.55 -0.06 -0.55 8.37 8.31 1u78A1 LEU 87 HA -0.00 0.18 0.76 -0.75 4.35 4.54 1u78A1 LEU 87 HB2 -0.00 -0.04 -0.02 -0.04 1.64 1.54 1u78A1 LEU 87 HB3 -0.00 -0.04 0.09 -0.04 1.64 1.65 1u78A1 LEU 87 HG -0.00 0.08 -0.04 -0.04 1.64 1.64 1u78A1 LEU 87 HD13 -0.00 -0.02 -0.17 -0.04 0.93 0.70 1u78A1 LEU 87 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.73 1u78A1 GLN 88 H -0.00 0.22 -0.78 -0.55 8.47 7.37 1u78A1 GLN 88 HA -0.00 -0.02 0.37 -0.75 4.36 3.96 1u78A1 GLN 88 HB2 -0.00 0.01 -0.23 -0.04 2.15 1.89 1u78A1 GLN 88 HB3 -0.00 -0.05 0.22 -0.04 2.02 2.15 1u78A1 GLN 88 HG2 -0.00 -0.05 0.10 -0.04 2.40 2.41 1u78A1 GLN 88 HG3 -0.00 0.11 0.04 -0.04 2.39 2.49 1u78A1 GLN 88 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 1u78A1 GLN 88 HE22 -0.00 0.04 0.00 -0.04 7.69 7.70 1u78A1 LEU 89 H -0.00 0.59 0.10 -0.55 8.37 8.52 1u78A1 LEU 89 HA -0.00 0.23 -0.04 -0.75 4.35 3.78 1u78A1 LEU 89 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 1u78A1 LEU 89 HB3 -0.00 -0.11 -0.08 -0.04 1.64 1.41 1u78A1 LEU 89 HG -0.00 0.02 -0.13 -0.04 1.64 1.49 1u78A1 LEU 89 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1u78A1 LEU 89 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 1u78A1 SER 90 H -0.00 0.07 -0.07 -0.55 8.46 7.91 1u78A1 SER 90 HA -0.00 -0.05 0.26 -0.75 4.49 3.95 1u78A1 SER 90 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.98 1u78A1 SER 90 HB3 -0.00 0.05 -0.09 -0.04 3.93 3.85 1u78A1 ALA 91 H -0.00 0.13 -0.30 -0.55 8.40 7.69 1u78A1 ALA 91 HA -0.00 0.15 0.62 -0.75 4.34 4.35 1u78A1 ALA 91 HB3 -0.00 0.03 -0.08 -0.04 1.41 1.32 1u78A1 SER 92 H -0.00 0.16 0.08 -0.55 8.46 8.16 1u78A1 SER 92 HA -0.00 0.10 0.27 -0.75 4.49 4.11 1u78A1 SER 92 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 1u78A1 SER 92 HB3 -0.00 0.15 0.14 -0.04 3.93 4.18 1u78A1 LYS 93 H -0.00 0.20 0.16 -0.55 8.42 8.23 1u78A1 LYS 93 HA -0.00 0.11 0.39 -0.75 4.32 4.07 1u78A1 LYS 93 HB2 -0.00 0.07 0.13 -0.04 1.87 2.03 1u78A1 LYS 93 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 1u78A1 LYS 93 HG2 -0.00 -0.03 -0.08 -0.04 1.46 1.31 1u78A1 LYS 93 HG3 -0.00 -0.09 0.00 -0.04 1.46 1.33 1u78A1 LYS 93 HD2 -0.00 0.06 -0.00 -0.04 1.69 1.71 1u78A1 LYS 93 HD3 -0.00 0.03 -0.11 -0.04 1.68 1.56 1u78A1 LYS 93 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1u78A1 LYS 93 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.92 1u78A1 ARG 94 H -0.00 0.07 -0.28 -0.55 8.46 7.70 1u78A1 ARG 94 HA -0.00 0.10 0.39 -0.75 4.34 4.07 1u78A1 ARG 94 HB2 -0.00 0.00 0.06 -0.04 1.90 1.93 1u78A1 ARG 94 HB3 -0.00 -0.00 -0.01 -0.04 1.80 1.74 1u78A1 ARG 94 HG2 -0.00 0.05 -0.05 -0.04 1.67 1.64 1u78A1 ARG 94 HG3 -0.00 -0.00 -0.06 -0.04 1.67 1.57 1u78A1 ARG 94 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 1u78A1 ARG 94 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 1u78A1 THR 95 H -0.00 0.11 -0.23 -0.55 8.28 7.61 1u78A1 THR 95 HA -0.00 0.07 0.38 -0.75 4.39 4.08 1u78A1 THR 95 HB -0.00 0.15 0.03 -0.04 4.32 4.46 1u78A1 THR 95 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.04 1u78A1 ILE 96 H -0.00 0.43 -0.26 -0.55 8.25 7.88 1u78A1 ILE 96 HA -0.00 0.03 0.36 -0.75 4.18 3.81 1u78A1 ILE 96 HB -0.00 0.12 0.12 -0.04 1.89 2.09 1u78A1 ILE 96 HG12 -0.00 0.01 -0.05 -0.04 1.49 1.41 1u78A1 ILE 96 HG13 -0.00 -0.03 -0.06 -0.04 1.21 1.08 1u78A1 ILE 96 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1u78A1 ILE 96 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 1u78A1 LEU 97 H -0.00 0.35 -0.22 -0.55 8.37 7.96 1u78A1 LEU 97 HA -0.00 0.02 0.36 -0.75 4.35 3.98 1u78A1 LEU 97 HB2 -0.00 0.12 0.20 -0.04 1.64 1.92 1u78A1 LEU 97 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1u78A1 LEU 97 HG -0.00 -0.06 0.08 -0.04 1.64 1.62 1u78A1 LEU 97 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1u78A1 LEU 97 HD23 -0.00 0.00 0.04 -0.04 0.89 0.89 1u78A1 ASN 98 H -0.00 0.46 -0.19 -0.55 8.53 8.25 1u78A1 ASN 98 HA -0.00 0.02 0.47 -0.75 4.76 4.50 1u78A1 ASN 98 HB2 -0.00 0.09 0.23 -0.04 2.88 3.15 1u78A1 ASN 98 HB3 -0.00 -0.02 -0.01 -0.04 2.79 2.72 1u78A1 ASN 98 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.93 1u78A1 ASN 98 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 1u78A1 VAL 99 H -0.00 0.55 -0.10 -0.55 8.24 8.14 1u78A1 VAL 99 HA -0.00 0.01 0.43 -0.75 4.13 3.82 1u78A1 VAL 99 HB -0.00 0.17 0.20 -0.04 2.12 2.45 1u78A1 VAL 99 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 1u78A1 VAL 99 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.91 1u78A1 ILE 100 H -0.00 0.60 -0.02 -0.55 8.25 8.28 1u78A1 ILE 100 HA -0.00 0.03 0.31 -0.75 4.18 3.76 1u78A1 ILE 100 HB -0.00 0.02 0.12 -0.04 1.89 1.98 1u78A1 ILE 100 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.43 1u78A1 ILE 100 HG13 -0.00 0.04 -0.00 -0.04 1.21 1.21 1u78A1 ILE 100 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.77 1u78A1 ILE 100 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1u78A1 LYS 101 H -0.00 0.54 -0.27 -0.55 8.42 8.13 1u78A1 LYS 101 HA -0.00 0.02 0.42 -0.75 4.32 4.01 1u78A1 LYS 101 HB2 -0.00 0.01 0.10 -0.04 1.87 1.94 1u78A1 LYS 101 HB3 -0.00 0.08 0.13 -0.04 1.79 1.96 1u78A1 LYS 101 HG2 -0.00 -0.00 -0.10 -0.04 1.46 1.32 1u78A1 LYS 101 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.46 1u78A1 LYS 101 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 1u78A1 LYS 101 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1u78A1 LYS 101 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1u78A1 LYS 101 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1u78A1 ARG 102 H -0.00 0.48 -0.17 -0.55 8.46 8.22 1u78A1 ARG 102 HA -0.00 0.00 0.49 -0.75 4.34 4.08 1u78A1 ARG 102 HB2 -0.00 0.14 0.20 -0.04 1.90 2.20 1u78A1 ARG 102 HB3 -0.00 -0.07 0.06 -0.04 1.80 1.74 1u78A1 ARG 102 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.63 1u78A1 ARG 102 HG3 -0.00 0.15 0.07 -0.04 1.67 1.84 1u78A1 ARG 102 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1u78A1 ARG 102 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 1u78A1 SER 103 H -0.00 0.36 -0.51 -0.55 8.46 7.76 1u78A1 SER 103 HA -0.00 0.08 0.62 -0.75 4.49 4.44 1u78A1 SER 103 HB2 -0.00 0.12 0.06 -0.04 3.95 4.09 1u78A1 SER 103 HB3 -0.00 -0.07 0.14 -0.04 3.93 3.96 1u78A1 GLY 104 H -0.00 0.29 -0.62 -0.55 8.43 7.55 1u78A1 GLY 104 HA2 -0.00 0.02 0.13 -0.51 4.01 3.65 1u78A1 GLY 104 HA3 -0.00 0.11 0.38 -0.51 4.01 3.98