============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 15 1.040 -2.797 -1.413 3.643 -99.200 -91.000 TRP6 15 1.020 -1.102 -2.102 2.173 -99.200 -91.000 TYR 28 0.840 1.559 -4.404 5.556 -99.200 -91.000 HIS 32 0.900 2.384 0.316 8.393 -99.200 -91.000 TRP 35 1.040 8.034 4.643 4.661 -99.200 -91.000 TRP6 35 1.020 8.584 2.399 4.241 -99.200 -91.000 PHE 43 1.000 12.226 3.655 -5.217 -99.200 -91.000 TYR 78 0.840 9.981 -7.634 -2.621 -99.200 -91.000 TYR 85 0.840 0.552 -9.265 -7.445 -99.200 -91.000 HIS 88 0.900 -4.825 -2.526 -6.058 -99.200 -91.000 TYR 131 0.840 -8.620 -57.080 -27.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uphA7 GLY 2 H -0.01 0.24 -0.17 -0.55 8.43 7.95 1uphA7 GLY 2 HA2 0.00 -0.08 0.18 -0.51 4.01 3.60 1uphA7 GLY 2 HA3 0.00 -0.07 0.14 -0.51 4.01 3.58 1uphA7 ALA 3 H -0.00 0.12 0.06 -0.55 8.40 8.04 1uphA7 ALA 3 HA -0.00 0.01 0.53 -0.75 4.34 4.13 1uphA7 ALA 3 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 1uphA7 ARG 4 H -0.00 0.10 0.20 -0.55 8.46 8.20 1uphA7 ARG 4 HA -0.01 -0.04 0.38 -0.75 4.34 3.91 1uphA7 ARG 4 HB2 -0.01 0.08 -0.43 -0.04 1.90 1.50 1uphA7 ARG 4 HB3 -0.01 0.14 -0.02 -0.04 1.80 1.87 1uphA7 ARG 4 HG2 -0.01 -0.04 0.07 -0.04 1.67 1.65 1uphA7 ARG 4 HG3 -0.01 0.00 -0.05 -0.04 1.67 1.58 1uphA7 ARG 4 HD2 -0.01 0.01 0.01 -0.04 3.22 3.20 1uphA7 ARG 4 HD3 -0.01 0.09 0.06 -0.04 3.22 3.32 1uphA7 ALA 5 H -0.02 0.08 0.10 -0.55 8.40 8.02 1uphA7 ALA 5 HA -0.03 0.10 0.63 -0.75 4.34 4.29 1uphA7 ALA 5 HB3 -0.05 -0.03 0.04 -0.04 1.41 1.33 1uphA7 SER 6 H -0.04 -0.03 0.12 -0.55 8.46 7.96 1uphA7 SER 6 HA -0.02 0.27 0.84 -0.75 4.49 4.83 1uphA7 SER 6 HB2 -0.02 -0.06 0.07 -0.04 3.95 3.90 1uphA7 SER 6 HB3 -0.02 0.00 -0.03 -0.04 3.93 3.84 1uphA7 VAL 7 H -0.06 -0.12 0.02 -0.55 8.24 7.52 1uphA7 VAL 7 HA 0.02 0.22 0.63 -0.75 4.13 4.25 1uphA7 VAL 7 HB -0.12 -0.12 0.08 -0.04 2.12 1.92 1uphA7 VAL 7 HG13 -0.24 0.01 -0.21 -0.04 0.97 0.49 1uphA7 VAL 7 HG23 -0.03 -0.04 -0.26 -0.04 0.95 0.58 1uphA7 LEU 8 H -0.20 0.00 0.01 -0.55 8.37 7.64 1uphA7 LEU 8 HA -0.26 0.08 0.39 -0.75 4.35 3.80 1uphA7 LEU 8 HB2 -0.40 -0.08 0.08 -0.04 1.64 1.20 1uphA7 LEU 8 HB3 -0.21 0.03 -0.02 -0.04 1.64 1.40 1uphA7 LEU 8 HG -0.23 0.02 -0.30 -0.04 1.64 1.09 1uphA7 LEU 8 HD13 -0.85 0.01 -0.11 -0.04 0.93 -0.06 1uphA7 LEU 8 HD23 -1.06 -0.00 -0.10 -0.04 0.89 -0.31 1uphA7 SER 9 H -0.07 0.10 0.10 -0.55 8.46 8.05 1uphA7 SER 9 HA -0.02 0.25 0.44 -0.75 4.49 4.42 1uphA7 SER 9 HB2 0.03 0.17 0.13 -0.04 3.95 4.25 1uphA7 SER 9 HB3 0.01 -0.27 0.08 -0.04 3.93 3.71 1uphA7 GLY 10 H -0.00 0.21 0.15 -0.55 8.43 8.24 1uphA7 GLY 10 HA2 0.00 0.11 0.37 -0.51 4.01 3.98 1uphA7 GLY 10 HA3 -0.00 0.14 0.42 -0.51 4.01 4.06 1uphA7 GLY 11 H 0.01 0.15 0.06 -0.55 8.43 8.10 1uphA7 GLY 11 HA2 0.01 0.14 0.29 -0.51 4.01 3.94 1uphA7 GLY 11 HA3 0.01 0.14 0.45 -0.51 4.01 4.11 1uphA7 GLU 12 H 0.01 0.03 -0.26 -0.55 8.60 7.84 1uphA7 GLU 12 HA 0.02 0.16 0.34 -0.75 4.29 4.06 1uphA7 GLU 12 HB2 -0.03 -0.21 0.06 -0.04 2.09 1.86 1uphA7 GLU 12 HB3 -0.09 0.03 -0.05 -0.04 1.99 1.84 1uphA7 GLU 12 HG2 -0.01 0.16 -0.03 -0.04 2.34 2.42 1uphA7 GLU 12 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1uphA7 LEU 13 H 0.01 0.35 -0.69 -0.55 8.37 7.49 1uphA7 LEU 13 HA 0.08 -0.01 0.44 -0.75 4.35 4.11 1uphA7 LEU 13 HB2 -0.04 -0.02 -0.11 -0.04 1.64 1.43 1uphA7 LEU 13 HB3 0.01 0.17 0.15 -0.04 1.64 1.92 1uphA7 LEU 13 HG 0.04 0.04 -0.21 -0.04 1.64 1.47 1uphA7 LEU 13 HD13 0.08 -0.05 -0.04 -0.04 0.93 0.88 1uphA7 LEU 13 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 1uphA7 ASP 14 H 0.04 0.46 -0.08 -0.55 8.40 8.27 1uphA7 ASP 14 HA 0.05 0.03 0.33 -0.75 4.63 4.29 1uphA7 ASP 14 HB2 0.02 0.06 0.23 -0.04 2.71 2.98 1uphA7 ASP 14 HB3 0.02 0.05 -0.01 -0.04 2.70 2.72 1uphA7 LYS 15 H 0.06 0.47 -0.30 -0.55 8.42 8.10 1uphA7 LYS 15 HA 0.02 0.12 0.50 -0.75 4.32 4.21 1uphA7 LYS 15 HB2 0.02 0.01 0.04 -0.04 1.87 1.90 1uphA7 LYS 15 HB3 0.04 0.03 0.06 -0.04 1.79 1.88 1uphA7 LYS 15 HG2 -0.01 0.00 -0.09 -0.04 1.46 1.32 1uphA7 LYS 15 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1uphA7 LYS 15 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.68 1uphA7 LYS 15 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1uphA7 LYS 15 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1uphA7 LYS 15 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 1uphA7 TRP 16 H 0.21 0.55 -0.17 -0.55 7.97 8.02 1uphA7 TRP 16 HA -0.10 -0.02 0.36 -0.75 4.62 4.10 1uphA7 TRP 16 HB2 -0.09 0.06 0.12 -0.04 3.23 3.28 1uphA7 TRP 16 HB3 -0.04 0.01 0.18 -0.04 3.23 3.34 1uphA7 TRP 16 HD1 0.01 0.07 -0.44 -0.04 7.22 6.81 1uphA7 TRP 16 HE1 0.11 -0.02 -0.12 -0.04 10.20 10.13 1uphA7 TRP 16 HE3 -0.16 0.08 -0.09 -0.04 7.59 7.38 1uphA7 TRP 16 HZ2 0.36 -0.09 -0.15 -0.04 7.44 7.53 1uphA7 TRP 16 HZ3 -0.13 -0.00 -0.26 -0.04 7.13 6.70 1uphA7 TRP 16 HH2 0.11 0.11 -0.03 -0.04 7.19 7.34 1uphA7 GLU 17 H 0.14 0.33 -0.89 -0.55 8.60 7.62 1uphA7 GLU 17 HA 0.06 0.31 0.75 -0.75 4.29 4.65 1uphA7 GLU 17 HB2 0.12 -0.01 0.05 -0.04 2.09 2.22 1uphA7 GLU 17 HB3 0.06 0.14 0.09 -0.04 1.99 2.23 1uphA7 GLU 17 HG2 0.02 0.03 0.25 -0.04 2.34 2.60 1uphA7 GLU 17 HG3 0.06 -0.15 0.12 -0.04 2.34 2.33 1uphA7 LYS 18 H -0.03 0.62 -0.42 -0.55 8.42 8.04 1uphA7 LYS 18 HA -0.02 0.12 0.84 -0.75 4.32 4.50 1uphA7 LYS 18 HB2 -0.00 0.06 -0.03 -0.04 1.87 1.85 1uphA7 LYS 18 HB3 -0.02 0.04 0.15 -0.04 1.79 1.92 1uphA7 LYS 18 HG2 -0.02 -0.04 0.20 -0.04 1.46 1.56 1uphA7 LYS 18 HG3 -0.01 -0.01 0.14 -0.04 1.46 1.54 1uphA7 LYS 18 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1uphA7 LYS 18 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1uphA7 LYS 18 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 1uphA7 LYS 18 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 1uphA7 ILE 19 H -0.15 0.17 -0.08 -0.55 8.25 7.65 1uphA7 ILE 19 HA -0.12 0.08 0.65 -0.75 4.18 4.04 1uphA7 ILE 19 HB -0.64 0.05 0.13 -0.04 1.89 1.39 1uphA7 ILE 19 HG12 -0.21 0.01 -0.18 -0.04 1.49 1.08 1uphA7 ILE 19 HG13 -0.18 0.27 -0.13 -0.04 1.21 1.13 1uphA7 ILE 19 HG23 -0.71 0.01 -0.22 -0.04 0.93 -0.03 1uphA7 ILE 19 HD13 -0.41 -0.02 -0.12 -0.04 0.88 0.29 1uphA7 ARG 20 H -0.03 0.33 -0.21 -0.55 8.46 8.00 1uphA7 ARG 20 HA 0.03 0.26 1.02 -0.75 4.34 4.90 1uphA7 ARG 20 HB2 -0.00 0.35 0.31 -0.04 1.90 2.51 1uphA7 ARG 20 HB3 0.01 -0.03 0.14 -0.04 1.80 1.88 1uphA7 ARG 20 HG2 -0.00 -0.29 0.21 -0.04 1.67 1.55 1uphA7 ARG 20 HG3 -0.00 0.08 0.03 -0.04 1.67 1.73 1uphA7 ARG 20 HD2 -0.01 -0.11 0.01 -0.04 3.22 3.07 1uphA7 ARG 20 HD3 -0.01 0.09 0.02 -0.04 3.22 3.28 1uphA7 LEU 21 H 0.01 0.50 0.33 -0.55 8.37 8.66 1uphA7 LEU 21 HA 0.13 0.07 0.80 -0.75 4.35 4.60 1uphA7 LEU 21 HB2 -0.07 0.00 -0.02 -0.04 1.64 1.51 1uphA7 LEU 21 HB3 -0.13 0.01 0.03 -0.04 1.64 1.51 1uphA7 LEU 21 HG -0.12 0.06 -0.33 -0.04 1.64 1.21 1uphA7 LEU 21 HD13 -0.08 0.03 -0.17 -0.04 0.93 0.67 1uphA7 LEU 21 HD23 -0.95 -0.00 -0.25 -0.04 0.89 -0.35 1uphA7 ARG 22 H 0.00 0.07 0.13 -0.55 8.46 8.11 1uphA7 ARG 22 HA 0.01 0.29 1.02 -0.75 4.34 4.89 1uphA7 ARG 22 HB2 -0.01 -0.03 -0.21 -0.04 1.90 1.60 1uphA7 ARG 22 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 1uphA7 ARG 22 HG2 -0.02 -0.12 -0.30 -0.04 1.67 1.19 1uphA7 ARG 22 HG3 -0.02 0.10 -0.01 -0.04 1.67 1.70 1uphA7 ARG 22 HD2 -0.01 0.01 0.06 -0.04 3.22 3.25 1uphA7 ARG 22 HD3 -0.00 0.03 0.05 -0.04 3.22 3.25 1uphA7 PRO 23 HA 0.00 0.12 0.54 -0.51 4.44 4.59 1uphA7 PRO 23 HB2 0.00 0.12 -0.01 -0.04 2.28 2.35 1uphA7 PRO 23 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1uphA7 PRO 23 HG2 0.01 0.10 0.11 -0.04 2.03 2.20 1uphA7 PRO 23 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1uphA7 PRO 23 HD2 0.00 0.13 0.26 -0.04 3.68 4.03 1uphA7 PRO 23 HD3 0.01 0.18 0.27 -0.04 3.65 4.07 1uphA7 GLY 24 H -0.00 0.11 0.03 -0.55 8.43 8.02 1uphA7 GLY 24 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 1uphA7 GLY 24 HA3 -0.00 0.16 0.60 -0.51 4.01 4.26 1uphA7 GLY 25 H -0.00 -0.13 -0.55 -0.55 8.43 7.20 1uphA7 GLY 25 HA2 -0.01 0.27 0.79 -0.51 4.01 4.55 1uphA7 GLY 25 HA3 -0.01 0.05 0.25 -0.51 4.01 3.79 1uphA7 LYS 26 H -0.01 0.19 0.02 -0.55 8.42 8.06 1uphA7 LYS 26 HA -0.02 0.09 0.37 -0.75 4.32 4.01 1uphA7 LYS 26 HB2 -0.02 0.18 0.44 -0.04 1.87 2.42 1uphA7 LYS 26 HB3 -0.02 -0.21 -0.25 -0.04 1.79 1.27 1uphA7 LYS 26 HG2 -0.04 -0.05 -0.22 -0.04 1.46 1.11 1uphA7 LYS 26 HG3 -0.04 0.03 -0.06 -0.04 1.46 1.35 1uphA7 LYS 26 HD2 -0.04 0.05 0.01 -0.04 1.69 1.67 1uphA7 LYS 26 HD3 -0.04 -0.06 -0.06 -0.04 1.68 1.47 1uphA7 LYS 26 HE2 -0.09 -0.03 -0.06 -0.04 2.99 2.77 1uphA7 LYS 26 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.85 1uphA7 LYS 27 H -0.02 0.14 0.24 -0.55 8.42 8.23 1uphA7 LYS 27 HA -0.02 0.15 0.47 -0.75 4.32 4.16 1uphA7 LYS 27 HB2 -0.03 0.09 -0.35 -0.04 1.87 1.54 1uphA7 LYS 27 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.71 1uphA7 LYS 27 HG2 0.00 0.03 0.11 -0.04 1.46 1.56 1uphA7 LYS 27 HG3 -0.02 -0.07 0.23 -0.04 1.46 1.57 1uphA7 LYS 27 HD2 -0.01 -0.01 0.09 -0.04 1.69 1.71 1uphA7 LYS 27 HD3 -0.02 0.22 0.19 -0.04 1.68 2.02 1uphA7 LYS 27 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1uphA7 LYS 27 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1uphA7 GLN 28 H -0.04 0.20 0.19 -0.55 8.47 8.27 1uphA7 GLN 28 HA 0.01 0.10 1.16 -0.75 4.36 4.87 1uphA7 GLN 28 HB2 -0.04 0.08 0.03 -0.04 2.15 2.18 1uphA7 GLN 28 HB3 -0.02 -0.05 -0.25 -0.04 2.02 1.66 1uphA7 GLN 28 HG2 -0.06 -0.12 -0.02 -0.04 2.40 2.16 1uphA7 GLN 28 HG3 -0.03 0.19 -0.08 -0.04 2.39 2.43 1uphA7 GLN 28 HE21 -0.02 0.15 -0.01 -0.04 6.97 7.05 1uphA7 GLN 28 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1uphA7 TYR 29 H 0.05 0.50 0.25 -0.55 8.29 8.53 1uphA7 TYR 29 HA -0.67 -0.01 0.71 -0.75 4.56 3.83 1uphA7 TYR 29 HB2 -1.04 0.33 0.26 -0.04 3.06 2.57 1uphA7 TYR 29 HB3 -1.36 -0.08 0.06 -0.04 2.98 1.55 1uphA7 TYR 29 HD2 -0.41 0.11 -0.16 -0.04 7.15 6.64 1uphA7 TYR 29 HE2 -0.09 0.06 -0.20 -0.04 6.85 6.58 1uphA7 LYS 30 H -0.32 0.04 0.29 -0.55 8.42 7.88 1uphA7 LYS 30 HA 0.21 0.31 0.59 -0.75 4.32 4.67 1uphA7 LYS 30 HB2 -0.18 0.11 -0.23 -0.04 1.87 1.53 1uphA7 LYS 30 HB3 -0.01 -0.22 0.11 -0.04 1.79 1.62 1uphA7 LYS 30 HG2 0.07 -0.01 0.20 -0.04 1.46 1.68 1uphA7 LYS 30 HG3 -0.00 0.20 0.06 -0.04 1.46 1.68 1uphA7 LYS 30 HD2 0.01 0.10 0.04 -0.04 1.69 1.79 1uphA7 LYS 30 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 1uphA7 LYS 30 HE2 0.04 -0.15 0.09 -0.04 2.99 2.93 1uphA7 LYS 30 HE3 0.04 0.06 0.07 -0.04 2.99 3.13 1uphA7 LEU 31 H 0.10 0.31 0.16 -0.55 8.37 8.40 1uphA7 LEU 31 HA 0.08 0.07 0.41 -0.75 4.35 4.16 1uphA7 LEU 31 HB2 0.06 0.06 0.16 -0.04 1.64 1.88 1uphA7 LEU 31 HB3 0.06 0.07 0.00 -0.04 1.64 1.73 1uphA7 LEU 31 HG 0.02 0.09 0.02 -0.04 1.64 1.73 1uphA7 LEU 31 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 1uphA7 LEU 31 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 1uphA7 LYS 32 H 0.11 0.05 -0.50 -0.55 8.42 7.53 1uphA7 LYS 32 HA 0.15 0.15 0.48 -0.75 4.32 4.35 1uphA7 LYS 32 HB2 0.11 -0.01 0.07 -0.04 1.87 1.99 1uphA7 LYS 32 HB3 0.28 0.07 -0.03 -0.04 1.79 2.06 1uphA7 LYS 32 HG2 0.10 0.01 0.06 -0.04 1.46 1.59 1uphA7 LYS 32 HG3 0.07 0.02 0.01 -0.04 1.46 1.52 1uphA7 LYS 32 HD2 0.04 0.04 -0.00 -0.04 1.69 1.73 1uphA7 LYS 32 HD3 0.08 0.01 -0.01 -0.04 1.68 1.72 1uphA7 LYS 32 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 1uphA7 LYS 32 HE3 0.03 0.01 -0.01 -0.04 2.99 2.99 1uphA7 HIS 33 H 0.32 0.14 -0.03 -0.55 8.41 8.30 1uphA7 HIS 33 HA 0.29 0.12 0.51 -0.75 4.63 4.80 1uphA7 HIS 33 HB2 0.50 0.05 0.16 -0.04 3.26 3.94 1uphA7 HIS 33 HB3 0.29 0.05 0.08 -0.04 3.20 3.58 1uphA7 HIS 33 HD2 -0.88 0.02 -0.03 -0.04 6.97 6.03 1uphA7 HIS 33 HE1 -0.11 0.03 0.01 -0.04 7.75 7.64 1uphA7 ILE 34 H 0.39 0.43 -0.12 -0.55 8.25 8.40 1uphA7 ILE 34 HA 0.14 0.09 0.43 -0.75 4.18 4.09 1uphA7 ILE 34 HB 0.01 -0.01 0.11 -0.04 1.89 1.96 1uphA7 ILE 34 HG12 0.26 -0.01 -0.05 -0.04 1.49 1.65 1uphA7 ILE 34 HG13 -0.66 0.00 -0.13 -0.04 1.21 0.38 1uphA7 ILE 34 HG23 -0.20 0.00 -0.11 -0.04 0.93 0.58 1uphA7 ILE 34 HD13 -1.70 0.00 -0.05 -0.04 0.88 -0.91 1uphA7 VAL 35 H 0.17 0.58 -0.21 -0.55 8.24 8.23 1uphA7 VAL 35 HA 0.06 0.02 0.44 -0.75 4.13 3.90 1uphA7 VAL 35 HB 0.14 0.09 0.24 -0.04 2.12 2.55 1uphA7 VAL 35 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.92 1uphA7 VAL 35 HG23 0.06 -0.06 0.05 -0.04 0.95 0.96 1uphA7 TRP 36 H 0.36 0.45 -0.26 -0.55 7.97 7.97 1uphA7 TRP 36 HA 0.04 0.05 0.44 -0.75 4.62 4.39 1uphA7 TRP 36 HB2 0.05 0.07 0.14 -0.04 3.23 3.44 1uphA7 TRP 36 HB3 0.07 0.05 0.20 -0.04 3.23 3.51 1uphA7 TRP 36 HD1 0.02 0.01 0.02 -0.04 7.22 7.23 1uphA7 TRP 36 HE1 0.02 0.00 -0.03 -0.04 10.20 10.15 1uphA7 TRP 36 HE3 0.04 0.06 -0.01 -0.04 7.59 7.63 1uphA7 TRP 36 HZ2 0.02 -0.07 -0.05 -0.04 7.44 7.30 1uphA7 TRP 36 HZ3 0.01 0.02 -0.23 -0.04 7.13 6.89 1uphA7 TRP 36 HH2 0.01 0.13 -0.00 -0.04 7.19 7.28 1uphA7 ALA 37 H 0.26 0.68 -0.11 -0.55 8.40 8.68 1uphA7 ALA 37 HA -0.41 0.01 0.40 -0.75 4.34 3.58 1uphA7 ALA 37 HB3 0.09 0.05 0.09 -0.04 1.41 1.60 1uphA7 SER 38 H 0.00 0.51 -0.37 -0.55 8.46 8.05 1uphA7 SER 38 HA -0.07 -0.01 0.44 -0.75 4.49 4.10 1uphA7 SER 38 HB2 -0.03 0.07 0.11 -0.04 3.95 4.06 1uphA7 SER 38 HB3 -0.00 0.14 0.17 -0.04 3.93 4.19 1uphA7 ARG 39 H -0.04 0.57 -0.16 -0.55 8.46 8.27 1uphA7 ARG 39 HA -0.02 0.01 0.42 -0.75 4.34 4.00 1uphA7 ARG 39 HB2 -0.01 0.12 0.27 -0.04 1.90 2.24 1uphA7 ARG 39 HB3 -0.02 -0.03 -0.03 -0.04 1.80 1.68 1uphA7 ARG 39 HG2 0.03 -0.03 0.06 -0.04 1.67 1.69 1uphA7 ARG 39 HG3 0.04 0.02 0.05 -0.04 1.67 1.73 1uphA7 ARG 39 HD2 0.12 -0.03 -0.04 -0.04 3.22 3.23 1uphA7 ARG 39 HD3 0.11 -0.01 0.00 -0.04 3.22 3.28 1uphA7 GLU 40 H -0.30 0.53 -0.16 -0.55 8.60 8.13 1uphA7 GLU 40 HA -0.07 0.04 0.41 -0.75 4.29 3.92 1uphA7 GLU 40 HB2 -0.69 0.07 0.10 -0.04 2.09 1.53 1uphA7 GLU 40 HB3 -0.46 0.07 0.01 -0.04 1.99 1.57 1uphA7 GLU 40 HG2 -0.33 -0.02 -0.05 -0.04 2.34 1.89 1uphA7 GLU 40 HG3 0.08 0.01 0.01 -0.04 2.34 2.40 1uphA7 LEU 41 H -0.17 0.50 -0.23 -0.55 8.37 7.93 1uphA7 LEU 41 HA -0.15 0.01 0.33 -0.75 4.35 3.78 1uphA7 LEU 41 HB2 -0.09 0.08 0.22 -0.04 1.64 1.80 1uphA7 LEU 41 HB3 -0.05 -0.03 -0.25 -0.04 1.64 1.27 1uphA7 LEU 41 HG -0.08 -0.06 -0.03 -0.04 1.64 1.42 1uphA7 LEU 41 HD13 -0.11 -0.00 -0.12 -0.04 0.93 0.65 1uphA7 LEU 41 HD23 -0.20 -0.05 -0.05 -0.04 0.89 0.55 1uphA7 GLU 42 H -0.03 0.52 -0.10 -0.55 8.60 8.45 1uphA7 GLU 42 HA 0.02 0.28 0.46 -0.75 4.29 4.29 1uphA7 GLU 42 HB2 -0.01 0.07 0.18 -0.04 2.09 2.30 1uphA7 GLU 42 HB3 0.01 0.04 0.02 -0.04 1.99 2.01 1uphA7 GLU 42 HG2 0.01 0.01 0.07 -0.04 2.34 2.40 1uphA7 GLU 42 HG3 0.00 -0.09 0.07 -0.04 2.34 2.28 1uphA7 ARG 43 H 0.04 0.38 -0.36 -0.55 8.46 7.96 1uphA7 ARG 43 HA 0.03 0.03 0.48 -0.75 4.34 4.13 1uphA7 ARG 43 HB2 0.04 0.21 0.18 -0.04 1.90 2.29 1uphA7 ARG 43 HB3 0.14 0.02 0.04 -0.04 1.80 1.96 1uphA7 ARG 43 HG2 0.03 -0.06 0.02 -0.04 1.67 1.62 1uphA7 ARG 43 HG3 0.01 -0.00 0.14 -0.04 1.67 1.78 1uphA7 ARG 43 HD2 0.02 -0.00 0.02 -0.04 3.22 3.21 1uphA7 ARG 43 HD3 0.02 0.01 -0.01 -0.04 3.22 3.21 1uphA7 PHE 44 H 0.24 0.41 -0.41 -0.55 8.34 8.02 1uphA7 PHE 44 HA -0.03 0.07 0.57 -0.75 4.62 4.48 1uphA7 PHE 44 HB2 -0.05 0.17 0.22 -0.04 3.15 3.46 1uphA7 PHE 44 HB3 -0.03 -0.08 0.13 -0.04 3.06 3.04 1uphA7 PHE 44 HD2 -0.04 0.08 -0.02 -0.04 7.28 7.26 1uphA7 PHE 44 HE2 -0.04 -0.04 -0.04 -0.04 7.38 7.22 1uphA7 PHE 44 HZ -0.02 -0.07 -0.02 -0.04 7.32 7.17 1uphA7 ALA 45 H 0.06 0.31 -0.80 -0.55 8.40 7.43 1uphA7 ALA 45 HA 0.02 0.04 0.26 -0.75 4.34 3.91 1uphA7 ALA 45 HB3 0.00 -0.01 -0.11 -0.04 1.41 1.25 1uphA7 VAL 46 H 0.10 0.29 -0.51 -0.55 8.24 7.57 1uphA7 VAL 46 HA 0.03 0.12 0.85 -0.75 4.13 4.37 1uphA7 VAL 46 HB 0.08 0.09 -0.11 -0.04 2.12 2.15 1uphA7 VAL 46 HG13 0.05 -0.05 -0.10 -0.04 0.97 0.82 1uphA7 VAL 46 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 1uphA7 ASN 47 H 0.01 0.12 0.08 -0.55 8.53 8.20 1uphA7 ASN 47 HA -0.00 0.19 0.46 -0.75 4.76 4.65 1uphA7 ASN 47 HB2 -0.00 0.07 0.13 -0.04 2.88 3.04 1uphA7 ASN 47 HB3 -0.01 -0.23 -0.06 -0.04 2.79 2.45 1uphA7 ASN 47 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 1uphA7 ASN 47 HD22 -0.00 0.04 -0.01 -0.04 7.74 7.72 1uphA7 PRO 48 HA -0.04 0.17 0.49 -0.51 4.44 4.55 1uphA7 PRO 48 HB2 -0.03 -0.03 0.01 -0.04 2.28 2.18 1uphA7 PRO 48 HB3 -0.04 0.16 0.20 -0.04 2.02 2.30 1uphA7 PRO 48 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 1uphA7 PRO 48 HG3 -0.02 0.16 0.12 -0.04 2.03 2.25 1uphA7 PRO 48 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1uphA7 PRO 48 HD3 -0.01 0.36 0.25 -0.04 3.65 4.21 1uphA7 GLY 49 H -0.02 0.22 -0.02 -0.55 8.43 8.07 1uphA7 GLY 49 HA2 -0.02 0.11 0.23 -0.51 4.01 3.83 1uphA7 GLY 49 HA3 -0.02 0.04 0.27 -0.51 4.01 3.79 1uphA7 LEU 50 H -0.01 0.14 -0.87 -0.55 8.37 7.08 1uphA7 LEU 50 HA -0.02 0.08 0.35 -0.75 4.35 4.01 1uphA7 LEU 50 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1uphA7 LEU 50 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.53 1uphA7 LEU 50 HG -0.01 0.17 -0.17 -0.04 1.64 1.58 1uphA7 LEU 50 HD13 -0.00 -0.01 -0.29 -0.04 0.93 0.59 1uphA7 LEU 50 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 1uphA7 LEU 51 H -0.01 0.58 -0.64 -0.55 8.37 7.75 1uphA7 LEU 51 HA 0.04 0.05 0.44 -0.75 4.35 4.11 1uphA7 LEU 51 HB2 -0.03 0.21 0.08 -0.04 1.64 1.86 1uphA7 LEU 51 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 1uphA7 LEU 51 HG -0.03 0.05 -0.03 -0.04 1.64 1.59 1uphA7 LEU 51 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1uphA7 LEU 51 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1uphA7 GLU 52 H 0.00 0.43 -0.58 -0.55 8.60 7.91 1uphA7 GLU 52 HA 0.19 0.08 0.57 -0.75 4.29 4.38 1uphA7 GLU 52 HB2 -0.01 0.10 0.30 -0.04 2.09 2.43 1uphA7 GLU 52 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 1uphA7 GLU 52 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 1uphA7 GLU 52 HG3 -0.07 -0.10 -0.23 -0.04 2.34 1.91 1uphA7 THR 53 H -0.07 0.26 -0.53 -0.55 8.28 7.39 1uphA7 THR 53 HA -0.37 0.23 0.97 -0.75 4.39 4.46 1uphA7 THR 53 HB -0.09 -0.01 0.10 -0.04 4.32 4.28 1uphA7 THR 53 HG23 -0.07 0.06 -0.15 -0.04 1.22 1.02 1uphA7 SER 54 H -0.27 0.28 0.14 -0.55 8.46 8.06 1uphA7 SER 54 HA 0.14 0.11 0.35 -0.75 4.49 4.34 1uphA7 SER 54 HB2 -0.04 0.08 0.02 -0.04 3.95 3.97 1uphA7 SER 54 HB3 -0.07 0.10 0.07 -0.04 3.93 3.99 1uphA7 GLU 55 H -0.02 0.06 -0.30 -0.55 8.60 7.79 1uphA7 GLU 55 HA 0.07 0.15 0.47 -0.75 4.29 4.22 1uphA7 GLU 55 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 1uphA7 GLU 55 HB3 0.00 0.05 -0.05 -0.04 1.99 1.95 1uphA7 GLU 55 HG2 0.03 0.02 0.02 -0.04 2.34 2.36 1uphA7 GLU 55 HG3 0.03 0.02 -0.00 -0.04 2.34 2.35 1uphA7 GLY 56 H -0.01 0.07 -0.11 -0.55 8.43 7.83 1uphA7 GLY 56 HA2 -0.00 0.24 0.35 -0.51 4.01 4.09 1uphA7 GLY 56 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 1uphA7 CYS 57 H 0.06 0.69 -0.11 -0.55 8.50 8.59 1uphA7 CYS 57 HA 0.03 0.01 0.37 -0.75 4.58 4.24 1uphA7 CYS 57 HB2 0.10 -0.03 0.01 -0.04 2.97 3.01 1uphA7 CYS 57 HB3 0.15 0.12 0.04 -0.04 2.97 3.24 1uphA7 ARG 58 H 0.11 0.41 -0.38 -0.55 8.46 8.04 1uphA7 ARG 58 HA -0.18 -0.02 0.36 -0.75 4.34 3.75 1uphA7 ARG 58 HB2 0.15 0.14 0.19 -0.04 1.90 2.34 1uphA7 ARG 58 HB3 0.04 0.13 0.20 -0.04 1.80 2.14 1uphA7 ARG 58 HG2 -0.22 -0.07 0.06 -0.04 1.67 1.39 1uphA7 ARG 58 HG3 -0.13 -0.02 0.01 -0.04 1.67 1.49 1uphA7 ARG 58 HD2 0.01 0.02 -0.06 -0.04 3.22 3.14 1uphA7 ARG 58 HD3 -0.03 -0.02 -0.28 -0.04 3.22 2.84 1uphA7 GLN 59 H 0.01 0.48 -0.29 -0.55 8.47 8.12 1uphA7 GLN 59 HA -0.01 0.04 0.42 -0.75 4.36 4.06 1uphA7 GLN 59 HB2 0.01 0.11 0.20 -0.04 2.15 2.43 1uphA7 GLN 59 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.93 1uphA7 GLN 59 HG2 0.00 -0.02 -0.00 -0.04 2.40 2.34 1uphA7 GLN 59 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.30 1uphA7 GLN 59 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1uphA7 GLN 59 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1uphA7 ILE 60 H -0.00 0.56 -0.07 -0.55 8.25 8.19 1uphA7 ILE 60 HA 0.00 0.04 0.40 -0.75 4.18 3.87 1uphA7 ILE 60 HB -0.03 0.07 0.16 -0.04 1.89 2.05 1uphA7 ILE 60 HG12 -0.01 -0.02 -0.01 -0.04 1.49 1.41 1uphA7 ILE 60 HG13 -0.01 0.13 0.07 -0.04 1.21 1.36 1uphA7 ILE 60 HG23 -0.10 -0.01 -0.12 -0.04 0.93 0.65 1uphA7 ILE 60 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 1uphA7 LEU 61 H -0.04 0.77 -0.13 -0.55 8.37 8.42 1uphA7 LEU 61 HA -0.01 -0.03 0.37 -0.75 4.35 3.93 1uphA7 LEU 61 HB2 -0.11 0.20 0.06 -0.04 1.64 1.75 1uphA7 LEU 61 HB3 -0.14 0.08 0.01 -0.04 1.64 1.55 1uphA7 LEU 61 HG -0.22 -0.10 -0.16 -0.04 1.64 1.11 1uphA7 LEU 61 HD13 -0.30 -0.01 -0.03 -0.04 0.93 0.55 1uphA7 LEU 61 HD23 -0.55 -0.02 0.06 -0.04 0.89 0.34 1uphA7 GLY 62 H -0.03 0.53 -0.29 -0.55 8.43 8.11 1uphA7 GLY 62 HA2 -0.00 0.07 0.32 -0.51 4.01 3.89 1uphA7 GLY 62 HA3 0.03 -0.01 0.46 -0.51 4.01 3.98 1uphA7 GLN 63 H 0.03 0.35 -0.40 -0.55 8.47 7.90 1uphA7 GLN 63 HA 0.04 0.04 0.52 -0.75 4.36 4.21 1uphA7 GLN 63 HB2 0.03 0.10 0.14 -0.04 2.15 2.37 1uphA7 GLN 63 HB3 0.06 0.04 0.13 -0.04 2.02 2.21 1uphA7 GLN 63 HG2 0.10 -0.02 -0.02 -0.04 2.40 2.42 1uphA7 GLN 63 HG3 0.06 -0.03 0.10 -0.04 2.39 2.48 1uphA7 GLN 63 HE21 0.04 -0.01 0.01 -0.04 6.97 6.97 1uphA7 GLN 63 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1uphA7 LEU 64 H 0.08 0.52 -0.04 -0.55 8.37 8.39 1uphA7 LEU 64 HA 0.10 0.07 0.68 -0.75 4.35 4.45 1uphA7 LEU 64 HB2 0.16 0.04 0.01 -0.04 1.64 1.81 1uphA7 LEU 64 HB3 0.11 -0.08 0.04 -0.04 1.64 1.67 1uphA7 LEU 64 HG -0.02 0.22 0.00 -0.04 1.64 1.80 1uphA7 LEU 64 HD13 -0.29 -0.03 -0.08 -0.04 0.93 0.49 1uphA7 LEU 64 HD23 0.22 -0.04 -0.22 -0.04 0.89 0.82 1uphA7 GLN 65 H 0.10 0.25 -0.37 -0.55 8.47 7.91 1uphA7 GLN 65 HA 0.08 -0.04 0.33 -0.75 4.36 3.98 1uphA7 GLN 65 HB2 0.06 0.18 0.23 -0.04 2.15 2.58 1uphA7 GLN 65 HB3 0.04 -0.04 -0.02 -0.04 2.02 1.96 1uphA7 GLN 65 HG2 0.25 -0.09 0.04 -0.04 2.40 2.55 1uphA7 GLN 65 HG3 0.17 0.07 -0.13 -0.04 2.39 2.47 1uphA7 GLN 65 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.85 1uphA7 GLN 65 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1uphA7 PRO 66 HA -0.02 0.07 0.55 -0.51 4.44 4.53 1uphA7 PRO 66 HB2 0.01 0.01 -0.04 -0.04 2.28 2.21 1uphA7 PRO 66 HB3 0.00 0.01 0.07 -0.04 2.02 2.05 1uphA7 PRO 66 HG2 0.02 0.11 0.04 -0.04 2.03 2.17 1uphA7 PRO 66 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 1uphA7 PRO 66 HD2 0.04 0.08 -0.82 -0.04 3.68 2.95 1uphA7 PRO 66 HD3 0.03 0.34 0.01 -0.04 3.65 3.99 1uphA7 SER 67 H 0.02 0.23 -0.29 -0.55 8.46 7.87 1uphA7 SER 67 HA 0.02 0.01 0.28 -0.75 4.49 4.03 1uphA7 SER 67 HB2 0.07 -0.08 0.09 -0.04 3.95 4.00 1uphA7 SER 67 HB3 0.08 0.08 0.17 -0.04 3.93 4.22 1uphA7 LEU 68 H -0.07 0.35 -0.88 -0.55 8.37 7.23 1uphA7 LEU 68 HA -0.08 -0.06 0.36 -0.75 4.35 3.81 1uphA7 LEU 68 HB2 -0.22 0.29 0.12 -0.04 1.64 1.80 1uphA7 LEU 68 HB3 -0.24 -0.08 -0.02 -0.04 1.64 1.26 1uphA7 LEU 68 HG -0.33 0.18 -0.11 -0.04 1.64 1.34 1uphA7 LEU 68 HD13 -1.70 -0.04 -0.00 -0.04 0.93 -0.85 1uphA7 LEU 68 HD23 -0.27 -0.04 -0.04 -0.04 0.89 0.50 1uphA7 GLN 69 H -0.05 0.39 -0.10 -0.55 8.47 8.17 1uphA7 GLN 69 HA -0.04 -0.02 0.35 -0.75 4.36 3.89 1uphA7 GLN 69 HB2 -0.02 0.11 0.16 -0.04 2.15 2.36 1uphA7 GLN 69 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.94 1uphA7 GLN 69 HG2 -0.03 -0.03 0.15 -0.04 2.40 2.45 1uphA7 GLN 69 HG3 -0.02 -0.01 0.12 -0.04 2.39 2.45 1uphA7 GLN 69 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 1uphA7 GLN 69 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 1uphA7 THR 70 H -0.01 0.15 -0.25 -0.55 8.28 7.62 1uphA7 THR 70 HA -0.01 0.21 0.90 -0.75 4.39 4.74 1uphA7 THR 70 HB -0.00 -0.02 -0.04 -0.04 4.32 4.21 1uphA7 THR 70 HG23 -0.00 -0.00 -0.01 -0.04 1.22 1.16 1uphA7 GLY 71 H -0.01 0.47 -0.40 -0.55 8.43 7.94 1uphA7 GLY 71 HA2 0.02 0.04 0.35 -0.51 4.01 3.91 1uphA7 GLY 71 HA3 0.03 0.00 0.63 -0.51 4.01 4.16 1uphA7 SER 72 H 0.06 0.03 0.17 -0.55 8.46 8.17 1uphA7 SER 72 HA 0.03 0.32 0.76 -0.75 4.49 4.84 1uphA7 SER 72 HB2 0.05 0.00 0.18 -0.04 3.95 4.15 1uphA7 SER 72 HB3 0.05 0.16 0.12 -0.04 3.93 4.22 1uphA7 GLU 73 H 0.05 0.22 0.18 -0.55 8.60 8.50 1uphA7 GLU 73 HA 0.05 0.17 0.40 -0.75 4.29 4.15 1uphA7 GLU 73 HB2 0.04 -0.01 0.18 -0.04 2.09 2.26 1uphA7 GLU 73 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1uphA7 GLU 73 HG2 0.02 0.02 0.06 -0.04 2.34 2.40 1uphA7 GLU 73 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 1uphA7 GLU 74 H 0.11 0.10 -0.09 -0.55 8.60 8.18 1uphA7 GLU 74 HA 0.25 0.11 0.43 -0.75 4.29 4.32 1uphA7 GLU 74 HB2 0.19 -0.02 0.07 -0.04 2.09 2.30 1uphA7 GLU 74 HB3 0.45 0.07 -0.03 -0.04 1.99 2.43 1uphA7 GLU 74 HG2 0.22 0.06 0.01 -0.04 2.34 2.59 1uphA7 GLU 74 HG3 0.11 -0.02 -0.01 -0.04 2.34 2.39 1uphA7 LEU 75 H 0.14 0.02 -0.26 -0.55 8.37 7.71 1uphA7 LEU 75 HA 0.10 0.08 0.36 -0.75 4.35 4.13 1uphA7 LEU 75 HB2 0.13 0.01 0.10 -0.04 1.64 1.85 1uphA7 LEU 75 HB3 0.09 -0.05 0.15 -0.04 1.64 1.79 1uphA7 LEU 75 HG 0.14 -0.03 -0.00 -0.04 1.64 1.70 1uphA7 LEU 75 HD13 0.21 0.01 0.02 -0.04 0.93 1.12 1uphA7 LEU 75 HD23 0.06 0.01 -0.30 -0.04 0.89 0.61 1uphA7 ARG 76 H 0.11 0.58 -0.32 -0.55 8.46 8.28 1uphA7 ARG 76 HA 0.08 0.07 0.35 -0.75 4.34 4.08 1uphA7 ARG 76 HB2 0.06 0.17 0.11 -0.04 1.90 2.20 1uphA7 ARG 76 HB3 0.09 -0.01 0.00 -0.04 1.80 1.83 1uphA7 ARG 76 HG2 -0.05 0.02 -0.00 -0.04 1.67 1.60 1uphA7 ARG 76 HG3 -0.00 0.06 -0.04 -0.04 1.67 1.64 1uphA7 ARG 76 HD2 0.09 -0.04 -0.13 -0.04 3.22 3.09 1uphA7 ARG 76 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1uphA7 SER 77 H 0.18 0.55 -0.08 -0.55 8.46 8.57 1uphA7 SER 77 HA 0.17 -0.00 0.36 -0.75 4.49 4.27 1uphA7 SER 77 HB2 0.09 0.01 0.12 -0.04 3.95 4.12 1uphA7 SER 77 HB3 0.32 0.12 0.17 -0.04 3.93 4.50 1uphA7 LEU 78 H 0.27 0.47 -0.45 -0.55 8.37 8.12 1uphA7 LEU 78 HA 0.15 -0.03 0.43 -0.75 4.35 4.15 1uphA7 LEU 78 HB2 -0.05 0.13 0.16 -0.04 1.64 1.84 1uphA7 LEU 78 HB3 -0.16 0.04 -0.02 -0.04 1.64 1.46 1uphA7 LEU 78 HG -0.97 -0.07 -0.01 -0.04 1.64 0.54 1uphA7 LEU 78 HD13 -0.90 -0.00 -0.08 -0.04 0.93 -0.10 1uphA7 LEU 78 HD23 -0.48 -0.01 -0.01 -0.04 0.89 0.36 1uphA7 TYR 79 H 0.22 0.59 -0.07 -0.55 8.29 8.48 1uphA7 TYR 79 HA -0.01 -0.00 0.37 -0.75 4.56 4.17 1uphA7 TYR 79 HB2 0.01 0.01 0.05 -0.04 3.06 3.09 1uphA7 TYR 79 HB3 0.04 0.23 0.24 -0.04 2.98 3.46 1uphA7 TYR 79 HD2 0.02 0.03 -0.11 -0.04 7.15 7.06 1uphA7 TYR 79 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.77 1uphA7 ASN 80 H 0.28 0.57 -0.22 -0.55 8.53 8.61 1uphA7 ASN 80 HA -0.10 0.03 0.38 -0.75 4.76 4.32 1uphA7 ASN 80 HB2 0.19 0.15 0.15 -0.04 2.88 3.33 1uphA7 ASN 80 HB3 0.16 -0.09 -0.04 -0.04 2.79 2.77 1uphA7 ASN 80 HD21 0.37 0.41 -0.00 -0.04 7.03 7.77 1uphA7 ASN 80 HD22 0.26 -0.02 -0.07 -0.04 7.74 7.88 1uphA7 THR 81 H 0.21 0.57 -0.17 -0.55 8.28 8.35 1uphA7 THR 81 HA 0.40 -0.04 0.42 -0.75 4.39 4.42 1uphA7 THR 81 HB 0.29 0.14 0.15 -0.04 4.32 4.86 1uphA7 THR 81 HG23 0.70 -0.04 -0.02 -0.04 1.22 1.83 1uphA7 ILE 82 H 0.06 0.63 -0.18 -0.55 8.25 8.21 1uphA7 ILE 82 HA 0.09 -0.01 0.42 -0.75 4.18 3.93 1uphA7 ILE 82 HB -0.09 0.17 0.15 -0.04 1.89 2.08 1uphA7 ILE 82 HG12 -0.05 -0.06 -0.02 -0.04 1.49 1.32 1uphA7 ILE 82 HG13 -0.01 0.06 0.02 -0.04 1.21 1.25 1uphA7 ILE 82 HG23 -0.04 -0.05 -0.05 -0.04 0.93 0.75 1uphA7 ILE 82 HD13 -0.12 -0.02 -0.20 -0.04 0.88 0.51 1uphA7 ALA 83 H -0.17 0.61 -0.15 -0.55 8.40 8.14 1uphA7 ALA 83 HA -0.07 0.02 0.38 -0.75 4.34 3.92 1uphA7 ALA 83 HB3 -0.26 0.06 0.08 -0.04 1.41 1.24 1uphA7 VAL 84 H 0.02 0.52 -0.29 -0.55 8.24 7.94 1uphA7 VAL 84 HA -0.05 -0.00 0.45 -0.75 4.13 3.77 1uphA7 VAL 84 HB -0.20 0.18 0.18 -0.04 2.12 2.24 1uphA7 VAL 84 HG13 -0.89 -0.02 -0.16 -0.04 0.97 -0.14 1uphA7 VAL 84 HG23 -0.23 0.02 -0.00 -0.04 0.95 0.70 1uphA7 LEU 85 H 0.28 0.56 -0.14 -0.55 8.37 8.52 1uphA7 LEU 85 HA 0.28 -0.02 0.40 -0.75 4.35 4.26 1uphA7 LEU 85 HB2 0.20 0.06 0.11 -0.04 1.64 1.97 1uphA7 LEU 85 HB3 0.08 0.13 0.12 -0.04 1.64 1.93 1uphA7 LEU 85 HG -0.29 -0.06 -0.03 -0.04 1.64 1.21 1uphA7 LEU 85 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.79 1uphA7 LEU 85 HD23 -0.57 -0.04 -0.02 -0.04 0.89 0.22 1uphA7 TYR 86 H 0.21 0.47 -0.39 -0.55 8.29 8.03 1uphA7 TYR 86 HA 0.09 0.02 0.48 -0.75 4.56 4.39 1uphA7 TYR 86 HB2 0.01 -0.00 -0.01 -0.04 3.06 3.02 1uphA7 TYR 86 HB3 -0.01 0.24 0.20 -0.04 2.98 3.37 1uphA7 TYR 86 HD2 0.01 0.08 0.01 -0.04 7.15 7.21 1uphA7 TYR 86 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1uphA7 CYS 87 H 0.12 0.57 -0.03 -0.55 8.50 8.62 1uphA7 CYS 87 HA -0.21 0.05 0.39 -0.75 4.58 4.05 1uphA7 CYS 87 HB2 -0.02 -0.03 0.08 -0.04 2.97 2.96 1uphA7 CYS 87 HB3 0.06 0.09 0.14 -0.04 2.97 3.22 1uphA7 VAL 88 H 0.01 0.44 -0.45 -0.55 8.24 7.68 1uphA7 VAL 88 HA -0.02 0.05 0.49 -0.75 4.13 3.91 1uphA7 VAL 88 HB -0.02 0.14 0.13 -0.04 2.12 2.33 1uphA7 VAL 88 HG13 0.02 -0.02 0.02 -0.04 0.97 0.95 1uphA7 VAL 88 HG23 0.18 -0.05 -0.06 -0.04 0.95 0.99 1uphA7 HIS 89 H -0.04 0.49 -0.12 -0.55 8.41 8.19 1uphA7 HIS 89 HA -0.05 0.01 0.45 -0.75 4.63 4.29 1uphA7 HIS 89 HB2 -0.06 0.12 0.22 -0.04 3.26 3.50 1uphA7 HIS 89 HB3 -0.06 -0.16 0.04 -0.04 3.20 2.97 1uphA7 HIS 89 HD2 -0.01 -0.04 -0.30 -0.04 6.97 6.58 1uphA7 HIS 89 HE1 -0.06 0.11 0.07 -0.04 7.75 7.83 1uphA7 GLN 90 H -0.16 0.40 -0.37 -0.55 8.47 7.80 1uphA7 GLN 90 HA -0.11 0.08 0.62 -0.75 4.36 4.19 1uphA7 GLN 90 HB2 -0.50 0.12 0.09 -0.04 2.15 1.81 1uphA7 GLN 90 HB3 -0.21 -0.03 -0.07 -0.04 2.02 1.67 1uphA7 GLN 90 HG2 -0.30 -0.07 -0.06 -0.04 2.40 1.93 1uphA7 GLN 90 HG3 -0.54 -0.03 -0.04 -0.04 2.39 1.73 1uphA7 GLN 90 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1uphA7 GLN 90 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 1uphA7 ARG 91 H -0.06 0.12 -0.54 -0.55 8.46 7.43 1uphA7 ARG 91 HA -0.03 0.02 0.31 -0.75 4.34 3.89 1uphA7 ARG 91 HB2 -0.02 -0.01 -0.31 -0.04 1.90 1.52 1uphA7 ARG 91 HB3 -0.03 0.13 0.33 -0.04 1.80 2.19 1uphA7 ARG 91 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.59 1uphA7 ARG 91 HG3 -0.01 -0.05 0.00 -0.04 1.67 1.57 1uphA7 ARG 91 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 1uphA7 ARG 91 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 1uphA7 ILE 92 H -0.06 0.77 0.14 -0.55 8.25 8.55 1uphA7 ILE 92 HA -0.03 0.13 0.76 -0.75 4.18 4.29 1uphA7 ILE 92 HB -0.05 -0.06 0.12 -0.04 1.89 1.86 1uphA7 ILE 92 HG12 -0.02 -0.01 -0.06 -0.04 1.49 1.36 1uphA7 ILE 92 HG13 -0.06 0.12 -0.29 -0.04 1.21 0.95 1uphA7 ILE 92 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.66 1uphA7 ILE 92 HD13 -0.13 -0.01 -0.05 -0.04 0.88 0.64 1uphA7 ASP 93 H -0.02 0.17 0.11 -0.55 8.40 8.11 1uphA7 ASP 93 HA -0.02 0.04 0.31 -0.75 4.63 4.20 1uphA7 ASP 93 HB2 -0.01 -0.02 0.19 -0.04 2.71 2.82 1uphA7 ASP 93 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.66 1uphA7 VAL 94 H -0.03 0.31 0.33 -0.55 8.24 8.30 1uphA7 VAL 94 HA -0.03 0.09 0.64 -0.75 4.13 4.07 1uphA7 VAL 94 HB -0.05 -0.19 0.03 -0.04 2.12 1.87 1uphA7 VAL 94 HG13 -0.02 -0.01 -0.45 -0.04 0.97 0.45 1uphA7 VAL 94 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.79 1uphA7 LYS 95 H -0.04 0.05 0.16 -0.55 8.42 8.04 1uphA7 LYS 95 HA -0.07 0.19 0.63 -0.75 4.32 4.32 1uphA7 LYS 95 HB2 -0.03 0.15 0.26 -0.04 1.87 2.21 1uphA7 LYS 95 HB3 -0.03 0.10 -0.16 -0.04 1.79 1.66 1uphA7 LYS 95 HG2 -0.02 -0.02 -0.11 -0.04 1.46 1.26 1uphA7 LYS 95 HG3 -0.02 -0.04 -0.13 -0.04 1.46 1.23 1uphA7 LYS 95 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1uphA7 LYS 95 HD3 -0.02 0.06 0.04 -0.04 1.68 1.73 1uphA7 LYS 95 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.85 1uphA7 LYS 95 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1uphA7 ASP 96 H -0.06 0.19 0.15 -0.55 8.40 8.13 1uphA7 ASP 96 HA -0.00 0.30 0.66 -0.75 4.63 4.83 1uphA7 ASP 96 HB2 -0.00 0.30 -0.04 -0.04 2.71 2.93 1uphA7 ASP 96 HB3 -0.01 -0.05 -0.05 -0.04 2.70 2.55 1uphA7 THR 97 H 0.08 0.65 0.20 -0.55 8.28 8.66 1uphA7 THR 97 HA -0.03 0.07 0.45 -0.75 4.39 4.13 1uphA7 THR 97 HB 0.31 0.10 0.21 -0.04 4.32 4.90 1uphA7 THR 97 HG23 0.08 -0.03 0.02 -0.04 1.22 1.26 1uphA7 LYS 98 H 0.04 0.17 -0.19 -0.55 8.42 7.89 1uphA7 LYS 98 HA 0.05 0.12 0.41 -0.75 4.32 4.14 1uphA7 LYS 98 HB2 0.03 0.05 0.08 -0.04 1.87 1.98 1uphA7 LYS 98 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 1uphA7 LYS 98 HG2 0.04 -0.00 0.07 -0.04 1.46 1.52 1uphA7 LYS 98 HG3 0.03 0.04 0.04 -0.04 1.46 1.54 1uphA7 LYS 98 HD2 0.02 0.05 -0.01 -0.04 1.69 1.71 1uphA7 LYS 98 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 1uphA7 LYS 98 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 1uphA7 LYS 98 HE3 0.02 -0.04 -0.31 -0.04 2.99 2.62 1uphA7 GLU 99 H 0.01 0.06 -0.36 -0.55 8.60 7.76 1uphA7 GLU 99 HA 0.01 0.10 0.40 -0.75 4.29 4.04 1uphA7 GLU 99 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 1uphA7 GLU 99 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 1uphA7 GLU 99 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 1uphA7 GLU 99 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1uphA7 ALA 100 H -0.01 0.36 -0.32 -0.55 8.40 7.89 1uphA7 ALA 100 HA 0.00 0.06 0.42 -0.75 4.34 4.07 1uphA7 ALA 100 HB3 -0.03 0.06 0.06 -0.04 1.41 1.46 1uphA7 LEU 101 H 0.03 0.55 -0.06 -0.55 8.37 8.35 1uphA7 LEU 101 HA 0.04 0.04 0.44 -0.75 4.35 4.12 1uphA7 LEU 101 HB2 0.07 0.10 0.18 -0.04 1.64 1.95 1uphA7 LEU 101 HB3 0.11 0.00 0.01 -0.04 1.64 1.72 1uphA7 LEU 101 HG 0.07 0.06 0.06 -0.04 1.64 1.78 1uphA7 LEU 101 HD13 0.27 -0.01 -0.02 -0.04 0.93 1.13 1uphA7 LEU 101 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1uphA7 ASP 102 H 0.03 0.47 -0.22 -0.55 8.40 8.14 1uphA7 ASP 102 HA 0.03 0.04 0.39 -0.75 4.63 4.34 1uphA7 ASP 102 HB2 0.02 0.08 0.12 -0.04 2.71 2.90 1uphA7 ASP 102 HB3 0.02 0.11 0.09 -0.04 2.70 2.87 1uphA7 LYS 103 H 0.03 0.54 -0.25 -0.55 8.42 8.18 1uphA7 LYS 103 HA 0.03 0.02 0.48 -0.75 4.32 4.10 1uphA7 LYS 103 HB2 0.02 0.24 0.20 -0.04 1.87 2.29 1uphA7 LYS 103 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 1uphA7 LYS 103 HG2 0.01 0.00 -0.04 -0.04 1.46 1.40 1uphA7 LYS 103 HG3 0.03 -0.07 0.05 -0.04 1.46 1.43 1uphA7 LYS 103 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1uphA7 LYS 103 HD3 0.01 0.08 -0.00 -0.04 1.68 1.72 1uphA7 LYS 103 HE2 0.02 -0.05 0.04 -0.04 2.99 2.96 1uphA7 LYS 103 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1uphA7 ILE 104 H 0.05 0.68 -0.02 -0.55 8.25 8.42 1uphA7 ILE 104 HA 0.09 0.00 0.43 -0.75 4.18 3.94 1uphA7 ILE 104 HB 0.03 0.09 0.19 -0.04 1.89 2.16 1uphA7 ILE 104 HG12 0.17 -0.04 0.03 -0.04 1.49 1.62 1uphA7 ILE 104 HG13 0.14 0.06 0.06 -0.04 1.21 1.43 1uphA7 ILE 104 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1uphA7 ILE 104 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 1uphA7 GLU 105 H 0.04 0.62 -0.27 -0.55 8.60 8.44 1uphA7 GLU 105 HA 0.04 -0.00 0.40 -0.75 4.29 3.97 1uphA7 GLU 105 HB2 0.04 0.15 0.22 -0.04 2.09 2.46 1uphA7 GLU 105 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.93 1uphA7 GLU 105 HG2 0.04 -0.05 0.05 -0.04 2.34 2.34 1uphA7 GLU 105 HG3 0.06 0.02 0.02 -0.04 2.34 2.40 1uphA7 GLU 106 H 0.03 0.49 -0.27 -0.55 8.60 8.31 1uphA7 GLU 106 HA 0.02 0.01 0.44 -0.75 4.29 4.00 1uphA7 GLU 106 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 1uphA7 GLU 106 HB3 0.03 0.09 0.21 -0.04 1.99 2.28 1uphA7 GLU 106 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.25 1uphA7 GLU 106 HG3 0.02 -0.06 0.04 -0.04 2.34 2.29 1uphA7 GLU 107 H 0.04 0.61 0.01 -0.55 8.60 8.72 1uphA7 GLU 107 HA 0.03 0.01 0.38 -0.75 4.29 3.97 1uphA7 GLU 107 HB2 0.06 0.13 0.16 -0.04 2.09 2.40 1uphA7 GLU 107 HB3 0.06 0.02 0.04 -0.04 1.99 2.07 1uphA7 GLU 107 HG2 0.05 -0.02 -0.00 -0.04 2.34 2.33 1uphA7 GLU 107 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 1uphA7 GLN 108 H 0.03 0.74 -0.09 -0.55 8.47 8.61 1uphA7 GLN 108 HA 0.02 -0.02 0.39 -0.75 4.36 3.99 1uphA7 GLN 108 HB2 0.02 0.30 0.17 -0.04 2.15 2.60 1uphA7 GLN 108 HB3 0.02 0.02 0.04 -0.04 2.02 2.07 1uphA7 GLN 108 HG2 0.01 0.00 -0.00 -0.04 2.40 2.37 1uphA7 GLN 108 HG3 0.01 -0.05 0.03 -0.04 2.39 2.33 1uphA7 GLN 108 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.90 1uphA7 GLN 108 HE22 -0.06 -0.03 -0.01 -0.04 7.69 7.55 1uphA7 ASN 109 H 0.02 0.74 -0.14 -0.55 8.53 8.60 1uphA7 ASN 109 HA 0.01 -0.04 0.38 -0.75 4.76 4.35 1uphA7 ASN 109 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 1uphA7 ASN 109 HB3 0.02 0.17 0.26 -0.04 2.79 3.19 1uphA7 ASN 109 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 1uphA7 ASN 109 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.68 1uphA7 LYS 110 H 0.02 0.70 -0.12 -0.55 8.42 8.47 1uphA7 LYS 110 HA 0.01 -0.04 0.42 -0.75 4.32 3.97 1uphA7 LYS 110 HB2 0.02 0.10 0.14 -0.04 1.87 2.09 1uphA7 LYS 110 HB3 0.02 0.08 0.12 -0.04 1.79 1.96 1uphA7 LYS 110 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1uphA7 LYS 110 HG3 0.01 -0.03 0.05 -0.04 1.46 1.46 1uphA7 LYS 110 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1uphA7 LYS 110 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 1uphA7 LYS 110 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1uphA7 LYS 110 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1uphA7 SER 111 H 0.02 0.67 -0.11 -0.55 8.46 8.49 1uphA7 SER 111 HA 0.02 -0.03 0.40 -0.75 4.49 4.12 1uphA7 SER 111 HB2 0.02 0.12 0.26 -0.04 3.95 4.30 1uphA7 SER 111 HB3 0.01 -0.04 0.03 -0.04 3.93 3.90 1uphA7 LYS 112 H 0.01 0.76 0.05 -0.55 8.42 8.70 1uphA7 LYS 112 HA 0.01 -0.03 0.40 -0.75 4.32 3.94 1uphA7 LYS 112 HB2 0.01 0.14 0.20 -0.04 1.87 2.18 1uphA7 LYS 112 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 1uphA7 LYS 112 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1uphA7 LYS 112 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1uphA7 LYS 112 HD2 0.01 0.08 -0.12 -0.04 1.69 1.63 1uphA7 LYS 112 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1uphA7 LYS 112 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1uphA7 LYS 112 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1uphA7 LYS 113 H 0.01 0.70 -0.10 -0.55 8.42 8.48 1uphA7 LYS 113 HA 0.01 -0.04 0.39 -0.75 4.32 3.92 1uphA7 LYS 113 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1uphA7 LYS 113 HB3 0.01 0.15 0.21 -0.04 1.79 2.12 1uphA7 LYS 113 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 1uphA7 LYS 113 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 1uphA7 LYS 113 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1uphA7 LYS 113 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1uphA7 LYS 113 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1uphA7 LYS 113 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1uphA7 LYS 114 H 0.01 0.77 -0.06 -0.55 8.42 8.59 1uphA7 LYS 114 HA 0.01 -0.05 0.41 -0.75 4.32 3.93 1uphA7 LYS 114 HB2 0.01 0.04 0.15 -0.04 1.87 2.04 1uphA7 LYS 114 HB3 0.01 0.14 0.21 -0.04 1.79 2.11 1uphA7 LYS 114 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 1uphA7 LYS 114 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1uphA7 LYS 114 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1uphA7 LYS 114 HD3 0.01 0.07 -0.13 -0.04 1.68 1.59 1uphA7 LYS 114 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.85 1uphA7 LYS 114 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1uphA7 ALA 115 H 0.01 0.69 -0.09 -0.55 8.40 8.47 1uphA7 ALA 115 HA 0.01 -0.04 0.40 -0.75 4.34 3.95 1uphA7 ALA 115 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 1uphA7 GLN 116 H 0.01 0.62 -0.04 -0.55 8.47 8.51 1uphA7 GLN 116 HA 0.00 -0.04 0.43 -0.75 4.36 4.00 1uphA7 GLN 116 HB2 0.01 0.15 0.22 -0.04 2.15 2.49 1uphA7 GLN 116 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.93 1uphA7 GLN 116 HG2 0.00 -0.04 0.04 -0.04 2.40 2.37 1uphA7 GLN 116 HG3 0.01 -0.02 0.04 -0.04 2.39 2.37 1uphA7 GLN 116 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1uphA7 GLN 116 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1uphA7 GLN 117 H 0.01 0.73 -0.01 -0.55 8.47 8.65 1uphA7 GLN 117 HA 0.00 -0.04 0.35 -0.75 4.36 3.93 1uphA7 GLN 117 HB2 0.01 0.04 0.13 -0.04 2.15 2.28 1uphA7 GLN 117 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 1uphA7 GLN 117 HG2 0.01 -0.03 0.00 -0.04 2.40 2.33 1uphA7 GLN 117 HG3 0.00 -0.01 0.00 -0.04 2.39 2.35 1uphA7 GLN 117 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 1uphA7 GLN 117 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1uphA7 ALA 118 H 0.01 0.60 -0.17 -0.55 8.40 8.29 1uphA7 ALA 118 HA 0.00 0.04 0.52 -0.75 4.34 4.15 1uphA7 ALA 118 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1uphA7 ALA 119 H 0.00 0.73 0.12 -0.55 8.40 8.70 1uphA7 ALA 119 HA 0.00 -0.04 0.39 -0.75 4.34 3.93 1uphA7 ALA 119 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1uphA7 ALA 120 H 0.00 0.62 -0.31 -0.55 8.40 8.17 1uphA7 ALA 120 HA 0.00 0.03 0.59 -0.75 4.34 4.21 1uphA7 ALA 120 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 1uphA7 ASP 121 H 0.00 0.23 -0.17 -0.55 8.40 7.92 1uphA7 ASP 121 HA 0.00 -0.08 0.42 -0.75 4.63 4.22 1uphA7 ASP 121 HB2 0.00 0.10 0.23 -0.04 2.71 2.99 1uphA7 ASP 121 HB3 0.00 0.07 0.24 -0.04 2.70 2.97 1uphA7 THR 122 H 0.00 0.37 -0.46 -0.55 8.28 7.64 1uphA7 THR 122 HA 0.00 -0.02 0.25 -0.75 4.39 3.87 1uphA7 THR 122 HB 0.00 -0.14 0.11 -0.04 4.32 4.25 1uphA7 THR 122 HG23 0.00 0.11 -0.11 -0.04 1.22 1.18 1uphA7 GLY 123 H 0.00 0.10 0.07 -0.55 8.43 8.05 1uphA7 GLY 123 HA2 0.00 -0.06 0.37 -0.51 4.01 3.81 1uphA7 GLY 123 HA3 0.00 0.22 0.93 -0.51 4.01 4.66 1uphA7 ASN 124 H 0.00 0.46 0.11 -0.55 8.53 8.55 1uphA7 ASN 124 HA 0.00 0.11 0.80 -0.75 4.76 4.92 1uphA7 ASN 124 HB2 0.00 -0.03 -0.19 -0.04 2.88 2.62 1uphA7 ASN 124 HB3 0.00 0.07 -0.08 -0.04 2.79 2.74 1uphA7 ASN 124 HD21 0.00 0.00 -0.02 -0.04 7.03 6.97 1uphA7 ASN 124 HD22 0.00 -0.05 0.05 -0.04 7.74 7.70 1uphA7 ASN 125 H 0.00 0.11 0.18 -0.55 8.53 8.28 1uphA7 ASN 125 HA 0.00 0.23 0.94 -0.75 4.76 5.18 1uphA7 ASN 125 HB2 0.00 0.01 0.16 -0.04 2.88 3.01 1uphA7 ASN 125 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 1uphA7 ASN 125 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 1uphA7 ASN 125 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 1uphA7 SER 126 H 0.00 0.17 0.22 -0.55 8.46 8.30 1uphA7 SER 126 HA 0.00 0.26 0.96 -0.75 4.49 4.95 1uphA7 SER 126 HB2 0.00 0.05 -0.04 -0.04 3.95 3.92 1uphA7 SER 126 HB3 0.00 -0.06 -0.04 -0.04 3.93 3.79 1uphA7 GLN 127 H 0.00 0.18 0.02 -0.55 8.47 8.13 1uphA7 GLN 127 HA 0.00 0.22 1.00 -0.75 4.36 4.83 1uphA7 GLN 127 HB2 0.00 -0.02 -0.07 -0.04 2.15 2.03 1uphA7 GLN 127 HB3 0.00 -0.01 0.18 -0.04 2.02 2.15 1uphA7 GLN 127 HG2 0.00 0.10 -0.01 -0.04 2.40 2.45 1uphA7 GLN 127 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 1uphA7 GLN 127 HE21 0.00 0.02 0.00 -0.04 6.97 6.96 1uphA7 GLN 127 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1uphA7 VAL 128 H 0.00 0.12 -0.10 -0.55 8.24 7.72 1uphA7 VAL 128 HA 0.00 -0.01 0.36 -0.75 4.13 3.74 1uphA7 VAL 128 HB 0.00 -0.00 0.06 -0.04 2.12 2.14 1uphA7 VAL 128 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 1uphA7 VAL 128 HG23 0.00 -0.01 0.02 -0.04 0.95 0.93 1uphA7 SER 129 H 0.01 0.13 0.24 -0.55 8.46 8.29 1uphA7 SER 129 HA 0.01 0.24 0.99 -0.75 4.49 4.98 1uphA7 SER 129 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1uphA7 SER 129 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 1uphA7 GLN 130 H 0.02 0.21 0.05 -0.55 8.47 8.20 1uphA7 GLN 130 HA 0.02 0.03 0.45 -0.75 4.36 4.11 1uphA7 GLN 130 HB2 0.01 0.16 -0.31 -0.04 2.15 1.98 1uphA7 GLN 130 HB3 0.01 -0.02 -0.05 -0.04 2.02 1.92 1uphA7 GLN 130 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.31 1uphA7 GLN 130 HG3 0.02 -0.02 -0.17 -0.04 2.39 2.19 1uphA7 GLN 130 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 1uphA7 GLN 130 HE22 0.02 -0.01 0.04 -0.04 7.69 7.69 1uphA7 ASN 131 H 0.04 0.23 0.14 -0.55 8.53 8.39 1uphA7 ASN 131 HA 0.07 0.23 1.04 -0.75 4.76 5.34 1uphA7 ASN 131 HB2 0.08 0.03 0.03 -0.04 2.88 2.97 1uphA7 ASN 131 HB3 0.04 0.01 -0.01 -0.04 2.79 2.80 1uphA7 ASN 131 HD21 0.03 -0.02 0.00 -0.04 7.03 7.00 1uphA7 ASN 131 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 1uphA7 TYR 132 H 0.15 0.18 0.05 -0.55 8.29 8.13 1uphA7 TYR 132 HA 0.00 0.06 0.18 -0.75 4.56 4.05 1uphA7 TYR 132 HB2 0.00 -0.06 -0.35 -0.04 3.06 2.61 1uphA7 TYR 132 HB3 0.00 0.08 0.05 -0.04 2.98 3.07 1uphA7 TYR 132 HD2 0.00 -0.01 0.02 -0.04 7.15 7.13 1uphA7 TYR 132 HE2 0.00 0.00 0.01 -0.04 6.85 6.82