============================================================================= 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 0.410 -4.509 2.690 -99.200 -91.000 TRP6 15 1.020 1.265 -3.789 0.613 -99.200 -91.000 TYR 28 0.840 5.241 -6.428 0.213 -99.200 -91.000 HIS 32 0.900 7.291 -4.100 4.582 -99.200 -91.000 TRP 35 1.040 10.651 3.214 3.464 -99.200 -91.000 TRP6 35 1.020 10.867 2.620 1.191 -99.200 -91.000 PHE 43 1.000 11.419 9.322 -5.903 -99.200 -91.000 TYR 78 0.840 8.667 -0.891 -11.057 -99.200 -91.000 TYR 85 0.840 -1.923 -2.544 -11.873 -99.200 -91.000 HIS 88 0.900 -5.723 -0.608 -4.688 -99.200 -91.000 TYR 131 0.840 -11.572 -11.284 -43.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3iA4 GLY 2 H -0.02 0.02 0.09 -0.55 8.43 7.98 2h3iA4 GLY 2 HA2 -0.01 0.03 0.18 -0.51 4.01 3.69 2h3iA4 GLY 2 HA3 -0.01 0.01 0.11 -0.51 4.01 3.61 2h3iA4 ALA 3 H -0.01 0.02 0.02 -0.55 8.40 7.88 2h3iA4 ALA 3 HA -0.00 0.14 0.41 -0.75 4.34 4.13 2h3iA4 ALA 3 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 2h3iA4 ARG 4 H -0.01 0.00 0.07 -0.55 8.46 7.98 2h3iA4 ARG 4 HA -0.01 0.01 0.36 -0.75 4.34 3.95 2h3iA4 ARG 4 HB2 0.00 0.26 0.22 -0.04 1.90 2.33 2h3iA4 ARG 4 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 2h3iA4 ARG 4 HG2 0.01 -0.00 -0.05 -0.04 1.67 1.58 2h3iA4 ARG 4 HG3 0.00 -0.07 -0.39 -0.04 1.67 1.17 2h3iA4 ARG 4 HD2 0.01 0.04 -0.09 -0.04 3.22 3.15 2h3iA4 ARG 4 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.15 2h3iA4 ALA 5 H -0.02 -0.04 0.04 -0.55 8.40 7.84 2h3iA4 ALA 5 HA -0.02 0.29 0.79 -0.75 4.34 4.65 2h3iA4 ALA 5 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 2h3iA4 SER 6 H -0.03 0.31 0.16 -0.55 8.46 8.35 2h3iA4 SER 6 HA -0.06 0.03 0.37 -0.75 4.49 4.08 2h3iA4 SER 6 HB2 -0.07 0.16 -0.15 -0.04 3.95 3.84 2h3iA4 SER 6 HB3 -0.07 0.05 -0.22 -0.04 3.93 3.66 2h3iA4 VAL 7 H -0.07 0.08 0.05 -0.55 8.24 7.76 2h3iA4 VAL 7 HA -0.03 0.18 0.73 -0.75 4.13 4.26 2h3iA4 VAL 7 HB -0.03 -0.08 0.19 -0.04 2.12 2.16 2h3iA4 VAL 7 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.85 2h3iA4 VAL 7 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.84 2h3iA4 LEU 8 H -0.05 0.08 0.09 -0.55 8.37 7.93 2h3iA4 LEU 8 HA -0.02 -0.04 0.36 -0.75 4.35 3.90 2h3iA4 LEU 8 HB2 -0.10 0.04 -0.06 -0.04 1.64 1.48 2h3iA4 LEU 8 HB3 -0.13 0.06 0.09 -0.04 1.64 1.61 2h3iA4 LEU 8 HG -0.16 -0.09 -0.17 -0.04 1.64 1.18 2h3iA4 LEU 8 HD13 -0.27 0.01 -0.10 -0.04 0.93 0.54 2h3iA4 LEU 8 HD23 -0.43 0.01 -0.01 -0.04 0.89 0.41 2h3iA4 SER 9 H -0.01 0.00 0.13 -0.55 8.46 8.03 2h3iA4 SER 9 HA -0.01 0.31 0.71 -0.75 4.49 4.75 2h3iA4 SER 9 HB2 -0.00 0.04 0.20 -0.04 3.95 4.15 2h3iA4 SER 9 HB3 -0.00 0.10 0.13 -0.04 3.93 4.11 2h3iA4 GLY 10 H 0.00 0.21 0.18 -0.55 8.43 8.28 2h3iA4 GLY 10 HA2 0.02 0.13 0.44 -0.51 4.01 4.08 2h3iA4 GLY 10 HA3 0.01 0.12 0.38 -0.51 4.01 4.01 2h3iA4 GLY 11 H 0.01 0.13 0.03 -0.55 8.43 8.06 2h3iA4 GLY 11 HA2 0.02 0.11 0.34 -0.51 4.01 3.97 2h3iA4 GLY 11 HA3 0.02 0.08 0.29 -0.51 4.01 3.88 2h3iA4 GLU 12 H 0.02 -0.03 -0.71 -0.55 8.60 7.33 2h3iA4 GLU 12 HA 0.04 0.19 0.60 -0.75 4.29 4.36 2h3iA4 GLU 12 HB2 0.02 -0.06 0.03 -0.04 2.09 2.05 2h3iA4 GLU 12 HB3 0.01 0.02 0.00 -0.04 1.99 1.99 2h3iA4 GLU 12 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 2h3iA4 GLU 12 HG3 0.04 0.08 0.06 -0.04 2.34 2.47 2h3iA4 LEU 13 H 0.03 0.55 0.02 -0.55 8.37 8.42 2h3iA4 LEU 13 HA 0.14 -0.04 0.37 -0.75 4.35 4.07 2h3iA4 LEU 13 HB2 0.04 0.15 0.23 -0.04 1.64 2.01 2h3iA4 LEU 13 HB3 0.08 -0.01 -0.04 -0.04 1.64 1.64 2h3iA4 LEU 13 HG -0.01 -0.04 -0.02 -0.04 1.64 1.53 2h3iA4 LEU 13 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 2h3iA4 LEU 13 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.93 2h3iA4 ASP 14 H 0.06 0.48 -0.38 -0.55 8.40 8.01 2h3iA4 ASP 14 HA 0.06 0.01 0.30 -0.75 4.63 4.25 2h3iA4 ASP 14 HB2 0.04 0.08 0.04 -0.04 2.71 2.82 2h3iA4 ASP 14 HB3 0.04 0.06 -0.09 -0.04 2.70 2.67 2h3iA4 LYS 15 H 0.09 0.43 -0.50 -0.55 8.42 7.88 2h3iA4 LYS 15 HA 0.04 0.13 0.61 -0.75 4.32 4.35 2h3iA4 LYS 15 HB2 0.06 0.12 0.17 -0.04 1.87 2.17 2h3iA4 LYS 15 HB3 0.06 -0.01 -0.03 -0.04 1.79 1.77 2h3iA4 LYS 15 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 2h3iA4 LYS 15 HG3 0.03 -0.00 0.02 -0.04 1.46 1.47 2h3iA4 LYS 15 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2h3iA4 LYS 15 HD3 0.02 0.04 -0.02 -0.04 1.68 1.67 2h3iA4 LYS 15 HE2 0.01 -0.04 0.06 -0.04 2.99 2.99 2h3iA4 LYS 15 HE3 0.01 0.01 0.07 -0.04 2.99 3.04 2h3iA4 TRP 16 H 0.24 0.26 -0.06 -0.55 7.97 7.87 2h3iA4 TRP 16 HA -0.03 0.08 0.49 -0.75 4.62 4.41 2h3iA4 TRP 16 HB2 -0.05 -0.02 0.04 -0.04 3.23 3.17 2h3iA4 TRP 16 HB3 -0.00 0.06 0.16 -0.04 3.23 3.41 2h3iA4 TRP 16 HD1 0.06 0.03 -0.35 -0.04 7.22 6.91 2h3iA4 TRP 16 HE1 0.17 -0.06 -0.57 -0.04 10.20 9.70 2h3iA4 TRP 16 HE3 -0.16 0.06 -0.06 -0.04 7.59 7.39 2h3iA4 TRP 16 HZ2 0.04 -0.06 -0.12 -0.04 7.44 7.26 2h3iA4 TRP 16 HZ3 -0.27 -0.00 -0.23 -0.04 7.13 6.59 2h3iA4 TRP 16 HH2 -0.34 0.01 -0.08 -0.04 7.19 6.73 2h3iA4 GLU 17 H 0.19 0.64 -0.07 -0.55 8.60 8.81 2h3iA4 GLU 17 HA -0.02 0.34 0.58 -0.75 4.29 4.44 2h3iA4 GLU 17 HB2 0.09 0.06 0.03 -0.04 2.09 2.23 2h3iA4 GLU 17 HB3 0.05 -0.04 0.13 -0.04 1.99 2.09 2h3iA4 GLU 17 HG2 0.19 0.13 0.13 -0.04 2.34 2.74 2h3iA4 GLU 17 HG3 0.25 -0.03 0.00 -0.04 2.34 2.52 2h3iA4 LYS 18 H -0.02 0.12 -1.01 -0.55 8.42 6.96 2h3iA4 LYS 18 HA -0.02 0.11 0.68 -0.75 4.32 4.33 2h3iA4 LYS 18 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 2h3iA4 LYS 18 HB3 -0.01 0.14 0.05 -0.04 1.79 1.93 2h3iA4 LYS 18 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2h3iA4 LYS 18 HG3 -0.02 -0.01 0.11 -0.04 1.46 1.50 2h3iA4 LYS 18 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.63 2h3iA4 LYS 18 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 2h3iA4 LYS 18 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2h3iA4 LYS 18 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.89 2h3iA4 ILE 19 H -0.14 0.20 -0.20 -0.55 8.25 7.56 2h3iA4 ILE 19 HA -0.06 0.09 0.45 -0.75 4.18 3.91 2h3iA4 ILE 19 HB -0.30 0.02 0.10 -0.04 1.89 1.66 2h3iA4 ILE 19 HG12 -0.10 -0.07 -0.03 -0.04 1.49 1.25 2h3iA4 ILE 19 HG13 -0.10 0.09 0.03 -0.04 1.21 1.19 2h3iA4 ILE 19 HG23 -0.02 -0.04 -0.16 -0.04 0.93 0.67 2h3iA4 ILE 19 HD13 -0.25 0.02 0.02 -0.04 0.88 0.63 2h3iA4 ARG 20 H -0.05 0.14 -0.03 -0.55 8.46 7.97 2h3iA4 ARG 20 HA -0.15 0.27 0.65 -0.75 4.34 4.36 2h3iA4 ARG 20 HB2 -0.07 -0.01 0.20 -0.04 1.90 1.98 2h3iA4 ARG 20 HB3 -0.10 -0.15 0.07 -0.04 1.80 1.58 2h3iA4 ARG 20 HG2 -0.07 0.01 -0.10 -0.04 1.67 1.48 2h3iA4 ARG 20 HG3 -0.05 0.24 0.15 -0.04 1.67 1.97 2h3iA4 ARG 20 HD2 -0.05 0.11 -0.01 -0.04 3.22 3.23 2h3iA4 ARG 20 HD3 -0.07 -0.17 -0.25 -0.04 3.22 2.69 2h3iA4 LEU 21 H -0.25 0.55 0.16 -0.55 8.37 8.28 2h3iA4 LEU 21 HA -0.64 0.14 0.69 -0.75 4.35 3.79 2h3iA4 LEU 21 HB2 -0.29 -0.11 0.05 -0.04 1.64 1.25 2h3iA4 LEU 21 HB3 -0.46 -0.02 -0.02 -0.04 1.64 1.10 2h3iA4 LEU 21 HG -0.42 0.05 -0.60 -0.04 1.64 0.64 2h3iA4 LEU 21 HD13 -0.29 0.01 -0.02 -0.04 0.93 0.59 2h3iA4 LEU 21 HD23 -1.55 -0.03 -0.40 -0.04 0.89 -1.13 2h3iA4 ARG 22 H -0.15 0.08 0.12 -0.55 8.46 7.95 2h3iA4 ARG 22 HA -0.08 0.24 0.86 -0.75 4.34 4.60 2h3iA4 ARG 22 HB2 -0.09 -0.07 0.13 -0.04 1.90 1.83 2h3iA4 ARG 22 HB3 -0.06 -0.12 0.06 -0.04 1.80 1.64 2h3iA4 ARG 22 HG2 -0.06 0.03 0.05 -0.04 1.67 1.65 2h3iA4 ARG 22 HG3 -0.07 0.08 0.05 -0.04 1.67 1.69 2h3iA4 ARG 22 HD2 -0.12 0.00 -0.09 -0.04 3.22 2.97 2h3iA4 ARG 22 HD3 -0.09 -0.06 0.02 -0.04 3.22 3.06 2h3iA4 PRO 23 HA -0.03 0.04 0.41 -0.51 4.44 4.35 2h3iA4 PRO 23 HB2 -0.02 0.13 0.00 -0.04 2.28 2.36 2h3iA4 PRO 23 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.04 2h3iA4 PRO 23 HG2 -0.02 -0.04 0.16 -0.04 2.03 2.09 2h3iA4 PRO 23 HG3 -0.02 0.11 0.10 -0.04 2.03 2.19 2h3iA4 PRO 23 HD2 -0.04 0.11 0.24 -0.04 3.68 3.94 2h3iA4 PRO 23 HD3 -0.03 0.17 0.22 -0.04 3.65 3.96 2h3iA4 GLY 24 H -0.03 0.08 0.04 -0.55 8.43 7.97 2h3iA4 GLY 24 HA2 -0.03 0.29 0.82 -0.51 4.01 4.58 2h3iA4 GLY 24 HA3 -0.02 -0.00 0.32 -0.51 4.01 3.80 2h3iA4 GLY 25 H -0.05 -0.09 -0.53 -0.55 8.43 7.22 2h3iA4 GLY 25 HA2 -0.04 0.19 0.58 -0.51 4.01 4.22 2h3iA4 GLY 25 HA3 -0.06 -0.13 0.33 -0.51 4.01 3.64 2h3iA4 LYS 26 H -0.06 -0.01 0.20 -0.55 8.42 8.00 2h3iA4 LYS 26 HA -0.05 0.32 0.84 -0.75 4.32 4.68 2h3iA4 LYS 26 HB2 -0.04 -0.07 0.03 -0.04 1.87 1.76 2h3iA4 LYS 26 HB3 -0.04 0.01 0.08 -0.04 1.79 1.80 2h3iA4 LYS 26 HG2 -0.03 0.18 -0.12 -0.04 1.46 1.45 2h3iA4 LYS 26 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.32 2h3iA4 LYS 26 HD2 -0.03 -0.02 0.07 -0.04 1.69 1.67 2h3iA4 LYS 26 HD3 -0.03 0.06 0.04 -0.04 1.68 1.71 2h3iA4 LYS 26 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2h3iA4 LYS 26 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.90 2h3iA4 LYS 27 H -0.08 -0.18 0.16 -0.55 8.42 7.76 2h3iA4 LYS 27 HA -0.07 0.12 0.54 -0.75 4.32 4.15 2h3iA4 LYS 27 HB2 -0.14 -0.18 0.18 -0.04 1.87 1.70 2h3iA4 LYS 27 HB3 -0.14 0.17 0.07 -0.04 1.79 1.84 2h3iA4 LYS 27 HG2 -0.07 -0.07 0.08 -0.04 1.46 1.36 2h3iA4 LYS 27 HG3 -0.08 0.00 0.07 -0.04 1.46 1.41 2h3iA4 LYS 27 HD2 -0.05 0.01 0.03 -0.04 1.69 1.64 2h3iA4 LYS 27 HD3 -0.06 0.06 0.08 -0.04 1.68 1.72 2h3iA4 LYS 27 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.85 2h3iA4 LYS 27 HE3 -0.04 0.00 0.00 -0.04 2.99 2.92 2h3iA4 GLN 28 H -0.08 0.07 0.18 -0.55 8.47 8.09 2h3iA4 GLN 28 HA -0.17 0.26 0.83 -0.75 4.36 4.54 2h3iA4 GLN 28 HB2 -0.04 -0.10 0.01 -0.04 2.15 1.98 2h3iA4 GLN 28 HB3 -0.07 0.21 -0.02 -0.04 2.02 2.10 2h3iA4 GLN 28 HG2 -0.04 0.13 -0.03 -0.04 2.40 2.42 2h3iA4 GLN 28 HG3 -0.07 0.02 -0.33 -0.04 2.39 1.98 2h3iA4 GLN 28 HE21 -0.03 0.05 0.01 -0.04 6.97 6.97 2h3iA4 GLN 28 HE22 -0.02 -0.09 0.02 -0.04 7.69 7.56 2h3iA4 TYR 29 H -0.13 0.48 0.14 -0.55 8.29 8.23 2h3iA4 TYR 29 HA 0.02 0.02 0.73 -0.75 4.56 4.57 2h3iA4 TYR 29 HB2 -0.95 0.34 0.17 -0.04 3.06 2.58 2h3iA4 TYR 29 HB3 -1.32 -0.12 -0.11 -0.04 2.98 1.39 2h3iA4 TYR 29 HD2 -0.23 0.01 -0.15 -0.04 7.15 6.73 2h3iA4 TYR 29 HE2 -0.21 0.01 -0.04 -0.04 6.85 6.56 2h3iA4 LYS 30 H 0.80 0.15 0.17 -0.55 8.42 8.98 2h3iA4 LYS 30 HA 0.28 0.27 0.86 -0.75 4.32 4.98 2h3iA4 LYS 30 HB2 0.02 0.14 -0.14 -0.04 1.87 1.84 2h3iA4 LYS 30 HB3 -0.20 -0.12 -0.01 -0.04 1.79 1.42 2h3iA4 LYS 30 HG2 0.01 -0.15 0.05 -0.04 1.46 1.33 2h3iA4 LYS 30 HG3 0.08 0.07 0.13 -0.04 1.46 1.69 2h3iA4 LYS 30 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 2h3iA4 LYS 30 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2h3iA4 LYS 30 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2h3iA4 LYS 30 HE3 0.05 0.03 0.00 -0.04 2.99 3.03 2h3iA4 LEU 31 H 0.17 0.26 0.11 -0.55 8.37 8.37 2h3iA4 LEU 31 HA 0.03 0.06 0.34 -0.75 4.35 4.03 2h3iA4 LEU 31 HB2 0.05 0.05 0.15 -0.04 1.64 1.85 2h3iA4 LEU 31 HB3 0.02 0.05 -0.03 -0.04 1.64 1.64 2h3iA4 LEU 31 HG -0.06 -0.06 -0.00 -0.04 1.64 1.48 2h3iA4 LEU 31 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 2h3iA4 LEU 31 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 2h3iA4 LYS 32 H -0.02 0.12 -0.25 -0.55 8.42 7.72 2h3iA4 LYS 32 HA 0.03 0.05 0.30 -0.75 4.32 3.95 2h3iA4 LYS 32 HB2 -0.28 -0.03 -0.01 -0.04 1.87 1.51 2h3iA4 LYS 32 HB3 -0.08 0.07 -0.04 -0.04 1.79 1.70 2h3iA4 LYS 32 HG2 -0.01 0.05 0.02 -0.04 1.46 1.49 2h3iA4 LYS 32 HG3 -0.03 -0.06 0.04 -0.04 1.46 1.38 2h3iA4 LYS 32 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.51 2h3iA4 LYS 32 HD3 -0.07 0.04 -0.01 -0.04 1.68 1.60 2h3iA4 LYS 32 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 2h3iA4 LYS 32 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 2h3iA4 HIS 33 H -0.11 0.37 -0.41 -0.55 8.41 7.72 2h3iA4 HIS 33 HA 0.19 0.06 0.45 -0.75 4.63 4.58 2h3iA4 HIS 33 HB2 0.63 0.07 0.11 -0.04 3.26 4.04 2h3iA4 HIS 33 HB3 0.39 0.01 0.03 -0.04 3.20 3.59 2h3iA4 HIS 33 HD2 -0.11 0.02 -0.05 -0.04 6.97 6.79 2h3iA4 HIS 33 HE1 -0.09 0.21 0.10 -0.04 7.75 7.92 2h3iA4 ILE 34 H 0.28 0.27 0.01 -0.55 8.25 8.26 2h3iA4 ILE 34 HA -0.00 0.03 0.38 -0.75 4.18 3.84 2h3iA4 ILE 34 HB -0.18 0.02 0.17 -0.04 1.89 1.85 2h3iA4 ILE 34 HG12 -1.62 0.02 -0.03 -0.04 1.49 -0.18 2h3iA4 ILE 34 HG13 -0.28 0.03 -0.02 -0.04 1.21 0.90 2h3iA4 ILE 34 HG23 -0.33 -0.02 -0.05 -0.04 0.93 0.49 2h3iA4 ILE 34 HD13 -1.25 -0.00 -0.07 -0.04 0.88 -0.49 2h3iA4 VAL 35 H 0.04 0.49 -0.06 -0.55 8.24 8.17 2h3iA4 VAL 35 HA 0.00 0.05 0.40 -0.75 4.13 3.83 2h3iA4 VAL 35 HB 0.08 0.06 0.03 -0.04 2.12 2.25 2h3iA4 VAL 35 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2h3iA4 VAL 35 HG23 -0.00 0.05 -0.10 -0.04 0.95 0.85 2h3iA4 TRP 36 H 0.30 0.52 -0.20 -0.55 7.97 8.04 2h3iA4 TRP 36 HA 0.02 -0.02 0.33 -0.75 4.62 4.19 2h3iA4 TRP 36 HB2 0.06 0.02 0.15 -0.04 3.23 3.41 2h3iA4 TRP 36 HB3 0.11 0.12 0.16 -0.04 3.23 3.58 2h3iA4 TRP 36 HD1 0.04 -0.01 0.02 -0.04 7.22 7.22 2h3iA4 TRP 36 HE1 0.03 -0.02 -0.00 -0.04 10.20 10.17 2h3iA4 TRP 36 HE3 0.08 0.14 -0.35 -0.04 7.59 7.42 2h3iA4 TRP 36 HZ2 0.02 -0.03 -0.00 -0.04 7.44 7.38 2h3iA4 TRP 36 HZ3 0.03 0.01 -0.32 -0.04 7.13 6.81 2h3iA4 TRP 36 HH2 0.01 -0.01 -0.05 -0.04 7.19 7.10 2h3iA4 ALA 37 H 0.25 0.34 -0.78 -0.55 8.40 7.66 2h3iA4 ALA 37 HA -0.18 0.08 0.67 -0.75 4.34 4.17 2h3iA4 ALA 37 HB3 0.18 0.03 0.11 -0.04 1.41 1.69 2h3iA4 SER 38 H -0.01 0.62 0.23 -0.55 8.46 8.75 2h3iA4 SER 38 HA -0.06 0.00 0.47 -0.75 4.49 4.14 2h3iA4 SER 38 HB2 -0.04 0.04 0.11 -0.04 3.95 4.01 2h3iA4 SER 38 HB3 -0.05 -0.04 0.14 -0.04 3.93 3.94 2h3iA4 ARG 39 H -0.10 0.76 -0.13 -0.55 8.46 8.43 2h3iA4 ARG 39 HA -0.08 -0.02 0.40 -0.75 4.34 3.89 2h3iA4 ARG 39 HB2 -0.13 0.18 0.01 -0.04 1.90 1.92 2h3iA4 ARG 39 HB3 -0.14 0.01 -0.01 -0.04 1.80 1.62 2h3iA4 ARG 39 HG2 -0.04 -0.07 0.03 -0.04 1.67 1.54 2h3iA4 ARG 39 HG3 -0.03 0.01 -0.03 -0.04 1.67 1.58 2h3iA4 ARG 39 HD2 -0.05 0.07 0.03 -0.04 3.22 3.24 2h3iA4 ARG 39 HD3 -0.04 -0.01 0.05 -0.04 3.22 3.17 2h3iA4 GLU 40 H -0.26 0.32 -0.82 -0.55 8.60 7.30 2h3iA4 GLU 40 HA -0.26 0.11 0.67 -0.75 4.29 4.05 2h3iA4 GLU 40 HB2 -0.74 0.17 0.14 -0.04 2.09 1.62 2h3iA4 GLU 40 HB3 -0.46 0.08 0.12 -0.04 1.99 1.69 2h3iA4 GLU 40 HG2 -0.41 -0.04 0.05 -0.04 2.34 1.90 2h3iA4 GLU 40 HG3 -0.65 0.00 0.01 -0.04 2.34 1.66 2h3iA4 LEU 41 H -0.16 0.39 0.03 -0.55 8.37 8.08 2h3iA4 LEU 41 HA -0.04 0.03 0.32 -0.75 4.35 3.91 2h3iA4 LEU 41 HB2 -0.05 0.08 0.09 -0.04 1.64 1.73 2h3iA4 LEU 41 HB3 -0.01 0.09 -0.31 -0.04 1.64 1.37 2h3iA4 LEU 41 HG -0.08 0.10 -0.01 -0.04 1.64 1.61 2h3iA4 LEU 41 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2h3iA4 LEU 41 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 2h3iA4 GLU 42 H -0.05 0.26 -0.30 -0.55 8.60 7.97 2h3iA4 GLU 42 HA 0.00 0.12 0.33 -0.75 4.29 3.99 2h3iA4 GLU 42 HB2 -0.03 0.04 0.05 -0.04 2.09 2.11 2h3iA4 GLU 42 HB3 -0.01 0.04 -0.09 -0.04 1.99 1.88 2h3iA4 GLU 42 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 2h3iA4 GLU 42 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.25 2h3iA4 ARG 43 H 0.01 0.25 -0.43 -0.55 8.46 7.74 2h3iA4 ARG 43 HA 0.04 0.06 0.56 -0.75 4.34 4.25 2h3iA4 ARG 43 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 2h3iA4 ARG 43 HB3 0.15 0.06 0.04 -0.04 1.80 2.02 2h3iA4 ARG 43 HG2 0.03 -0.01 0.13 -0.04 1.67 1.79 2h3iA4 ARG 43 HG3 0.02 -0.03 0.05 -0.04 1.67 1.68 2h3iA4 ARG 43 HD2 0.05 -0.04 0.02 -0.04 3.22 3.21 2h3iA4 ARG 43 HD3 0.16 0.01 -0.04 -0.04 3.22 3.31 2h3iA4 PHE 44 H 0.21 0.36 -0.29 -0.55 8.34 8.06 2h3iA4 PHE 44 HA -0.02 0.12 0.63 -0.75 4.62 4.59 2h3iA4 PHE 44 HB2 -0.03 0.01 0.09 -0.04 3.15 3.17 2h3iA4 PHE 44 HB3 -0.01 -0.03 0.16 -0.04 3.06 3.14 2h3iA4 PHE 44 HD2 -0.02 0.00 -0.16 -0.04 7.28 7.06 2h3iA4 PHE 44 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 2h3iA4 PHE 44 HZ 0.01 -0.10 -0.06 -0.04 7.32 7.13 2h3iA4 ALA 45 H 0.06 0.23 -0.87 -0.55 8.40 7.27 2h3iA4 ALA 45 HA 0.02 0.03 0.23 -0.75 4.34 3.87 2h3iA4 ALA 45 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 2h3iA4 VAL 46 H 0.08 0.55 -0.51 -0.55 8.24 7.81 2h3iA4 VAL 46 HA 0.04 0.12 0.89 -0.75 4.13 4.42 2h3iA4 VAL 46 HB 0.07 -0.07 -0.01 -0.04 2.12 2.07 2h3iA4 VAL 46 HG13 0.03 -0.06 -0.11 -0.04 0.97 0.78 2h3iA4 VAL 46 HG23 0.10 0.05 -0.15 -0.04 0.95 0.91 2h3iA4 ASN 47 H 0.02 0.16 0.08 -0.55 8.53 8.25 2h3iA4 ASN 47 HA 0.00 0.19 0.44 -0.75 4.76 4.63 2h3iA4 ASN 47 HB2 0.00 -0.01 0.14 -0.04 2.88 2.98 2h3iA4 ASN 47 HB3 -0.00 -0.13 0.04 -0.04 2.79 2.66 2h3iA4 ASN 47 HD21 0.00 -0.04 0.03 -0.04 7.03 6.99 2h3iA4 ASN 47 HD22 0.00 0.07 0.00 -0.04 7.74 7.77 2h3iA4 PRO 48 HA -0.02 0.11 0.41 -0.51 4.44 4.43 2h3iA4 PRO 48 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.22 2h3iA4 PRO 48 HB3 -0.03 0.16 0.13 -0.04 2.02 2.24 2h3iA4 PRO 48 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.97 2h3iA4 PRO 48 HG3 -0.02 0.08 0.05 -0.04 2.03 2.10 2h3iA4 PRO 48 HD2 -0.01 0.07 0.20 -0.04 3.68 3.91 2h3iA4 PRO 48 HD3 -0.01 0.29 0.20 -0.04 3.65 4.09 2h3iA4 GLY 49 H -0.01 0.10 -0.56 -0.55 8.43 7.42 2h3iA4 GLY 49 HA2 -0.02 0.14 0.52 -0.51 4.01 4.15 2h3iA4 GLY 49 HA3 -0.01 0.10 0.22 -0.51 4.01 3.80 2h3iA4 LEU 50 H -0.00 0.37 -0.28 -0.55 8.37 7.92 2h3iA4 LEU 50 HA 0.00 0.05 0.39 -0.75 4.35 4.03 2h3iA4 LEU 50 HB2 0.01 0.12 0.01 -0.04 1.64 1.74 2h3iA4 LEU 50 HB3 0.02 -0.00 -0.09 -0.04 1.64 1.53 2h3iA4 LEU 50 HG 0.01 -0.06 0.08 -0.04 1.64 1.63 2h3iA4 LEU 50 HD13 0.02 -0.01 0.02 -0.04 0.93 0.93 2h3iA4 LEU 50 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2h3iA4 LEU 51 H 0.00 0.20 -0.50 -0.55 8.37 7.52 2h3iA4 LEU 51 HA 0.06 0.09 0.34 -0.75 4.35 4.09 2h3iA4 LEU 51 HB2 -0.02 0.10 -0.03 -0.04 1.64 1.66 2h3iA4 LEU 51 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.62 2h3iA4 LEU 51 HG -0.00 -0.02 -0.05 -0.04 1.64 1.53 2h3iA4 LEU 51 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.84 2h3iA4 LEU 51 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 2h3iA4 GLU 52 H -0.01 0.38 -0.73 -0.55 8.60 7.70 2h3iA4 GLU 52 HA 0.00 -0.03 0.46 -0.75 4.29 3.96 2h3iA4 GLU 52 HB2 -0.03 -0.08 0.13 -0.04 2.09 2.07 2h3iA4 GLU 52 HB3 -0.04 0.13 0.11 -0.04 1.99 2.15 2h3iA4 GLU 52 HG2 -0.06 0.00 -0.09 -0.04 2.34 2.15 2h3iA4 GLU 52 HG3 -0.04 -0.08 0.09 -0.04 2.34 2.27 2h3iA4 THR 53 H -0.06 0.31 -0.19 -0.55 8.28 7.79 2h3iA4 THR 53 HA -0.42 0.23 0.94 -0.75 4.39 4.39 2h3iA4 THR 53 HB -0.12 0.02 0.11 -0.04 4.32 4.29 2h3iA4 THR 53 HG23 -0.08 0.05 -0.13 -0.04 1.22 1.03 2h3iA4 SER 54 H -0.29 0.24 0.14 -0.55 8.46 8.01 2h3iA4 SER 54 HA 0.16 0.09 0.37 -0.75 4.49 4.36 2h3iA4 SER 54 HB2 -0.18 0.11 0.08 -0.04 3.95 3.92 2h3iA4 SER 54 HB3 -0.09 0.05 0.12 -0.04 3.93 3.97 2h3iA4 GLU 55 H -0.01 0.08 -0.18 -0.55 8.60 7.94 2h3iA4 GLU 55 HA 0.12 0.11 0.39 -0.75 4.29 4.15 2h3iA4 GLU 55 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 2h3iA4 GLU 55 HB3 0.02 0.04 -0.08 -0.04 1.99 1.94 2h3iA4 GLU 55 HG2 0.06 0.02 0.05 -0.04 2.34 2.43 2h3iA4 GLU 55 HG3 0.02 0.03 0.01 -0.04 2.34 2.37 2h3iA4 GLY 56 H 0.02 0.10 -0.29 -0.55 8.43 7.72 2h3iA4 GLY 56 HA2 0.03 0.01 0.38 -0.51 4.01 3.91 2h3iA4 GLY 56 HA3 0.02 0.24 0.43 -0.51 4.01 4.19 2h3iA4 CYS 57 H 0.11 0.40 -0.30 -0.55 8.50 8.16 2h3iA4 CYS 57 HA 0.06 -0.04 0.37 -0.75 4.58 4.22 2h3iA4 CYS 57 HB2 0.28 0.17 0.13 -0.04 2.97 3.51 2h3iA4 CYS 57 HB3 0.09 -0.03 0.05 -0.04 2.97 3.04 2h3iA4 ARG 58 H 0.12 0.40 -0.19 -0.55 8.46 8.24 2h3iA4 ARG 58 HA -0.09 -0.00 0.33 -0.75 4.34 3.82 2h3iA4 ARG 58 HB2 0.09 -0.01 0.14 -0.04 1.90 2.08 2h3iA4 ARG 58 HB3 0.05 0.20 0.13 -0.04 1.80 2.14 2h3iA4 ARG 58 HG2 0.00 0.00 -0.11 -0.04 1.67 1.53 2h3iA4 ARG 58 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.62 2h3iA4 ARG 58 HD2 0.07 -0.02 0.02 -0.04 3.22 3.24 2h3iA4 ARG 58 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 2h3iA4 GLN 59 H 0.04 0.34 -0.54 -0.55 8.47 7.76 2h3iA4 GLN 59 HA 0.02 0.10 0.60 -0.75 4.36 4.33 2h3iA4 GLN 59 HB2 0.03 0.03 0.11 -0.04 2.15 2.27 2h3iA4 GLN 59 HB3 0.03 0.01 -0.00 -0.04 2.02 2.02 2h3iA4 GLN 59 HG2 0.02 0.01 0.08 -0.04 2.40 2.47 2h3iA4 GLN 59 HG3 0.02 -0.01 0.01 -0.04 2.39 2.36 2h3iA4 GLN 59 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2h3iA4 GLN 59 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2h3iA4 ILE 60 H 0.04 0.32 -0.01 -0.55 8.25 8.05 2h3iA4 ILE 60 HA 0.06 0.10 0.49 -0.75 4.18 4.08 2h3iA4 ILE 60 HB 0.04 -0.02 0.19 -0.04 1.89 2.06 2h3iA4 ILE 60 HG12 0.04 -0.01 -0.03 -0.04 1.49 1.45 2h3iA4 ILE 60 HG13 0.04 0.25 0.07 -0.04 1.21 1.53 2h3iA4 ILE 60 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.80 2h3iA4 ILE 60 HD13 0.03 -0.02 -0.25 -0.04 0.88 0.60 2h3iA4 LEU 61 H 0.03 0.70 0.11 -0.55 8.37 8.66 2h3iA4 LEU 61 HA 0.21 -0.01 0.31 -0.75 4.35 4.11 2h3iA4 LEU 61 HB2 -0.03 0.11 -0.02 -0.04 1.64 1.66 2h3iA4 LEU 61 HB3 0.08 -0.02 -0.01 -0.04 1.64 1.65 2h3iA4 LEU 61 HG -0.06 -0.02 -0.02 -0.04 1.64 1.49 2h3iA4 LEU 61 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.55 2h3iA4 LEU 61 HD23 -0.51 -0.04 -0.10 -0.04 0.89 0.20 2h3iA4 GLY 62 H 0.06 0.24 -0.78 -0.55 8.43 7.39 2h3iA4 GLY 62 HA2 0.06 0.03 0.49 -0.51 4.01 4.08 2h3iA4 GLY 62 HA3 0.04 0.15 0.28 -0.51 4.01 3.97 2h3iA4 GLN 63 H 0.07 0.43 -0.16 -0.55 8.47 8.27 2h3iA4 GLN 63 HA 0.04 0.08 0.58 -0.75 4.36 4.31 2h3iA4 GLN 63 HB2 0.06 0.16 0.24 -0.04 2.15 2.58 2h3iA4 GLN 63 HB3 0.08 -0.03 0.04 -0.04 2.02 2.08 2h3iA4 GLN 63 HG2 0.03 -0.03 0.10 -0.04 2.40 2.46 2h3iA4 GLN 63 HG3 0.03 -0.01 0.05 -0.04 2.39 2.42 2h3iA4 GLN 63 HE21 0.04 0.05 0.01 -0.04 6.97 7.03 2h3iA4 GLN 63 HE22 0.03 0.00 0.00 -0.04 7.69 7.69 2h3iA4 LEU 64 H 0.12 0.19 -0.52 -0.55 8.37 7.61 2h3iA4 LEU 64 HA 0.11 0.17 0.83 -0.75 4.35 4.71 2h3iA4 LEU 64 HB2 0.28 0.04 0.01 -0.04 1.64 1.91 2h3iA4 LEU 64 HB3 0.19 -0.05 0.00 -0.04 1.64 1.74 2h3iA4 LEU 64 HG 0.18 0.08 -0.23 -0.04 1.64 1.63 2h3iA4 LEU 64 HD13 0.09 -0.04 -0.15 -0.04 0.93 0.79 2h3iA4 LEU 64 HD23 0.32 -0.00 -0.03 -0.04 0.89 1.13 2h3iA4 GLN 65 H 0.07 0.39 -0.01 -0.55 8.47 8.37 2h3iA4 GLN 65 HA -0.49 -0.02 0.43 -0.75 4.36 3.53 2h3iA4 GLN 65 HB2 0.02 -0.03 0.14 -0.04 2.15 2.24 2h3iA4 GLN 65 HB3 0.02 0.14 0.28 -0.04 2.02 2.42 2h3iA4 GLN 65 HG2 -0.04 0.04 -0.15 -0.04 2.40 2.22 2h3iA4 GLN 65 HG3 -0.10 -0.09 -0.14 -0.04 2.39 2.03 2h3iA4 GLN 65 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.92 2h3iA4 GLN 65 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 2h3iA4 PRO 66 HA -0.04 0.07 0.39 -0.51 4.44 4.35 2h3iA4 PRO 66 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 2h3iA4 PRO 66 HB3 -0.01 0.01 0.10 -0.04 2.02 2.07 2h3iA4 PRO 66 HG2 0.00 0.06 -0.14 -0.04 2.03 1.91 2h3iA4 PRO 66 HG3 0.00 0.08 0.07 -0.04 2.03 2.13 2h3iA4 PRO 66 HD2 0.01 -0.02 -0.25 -0.04 3.68 3.38 2h3iA4 PRO 66 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 2h3iA4 SER 67 H -0.03 0.22 -1.12 -0.55 8.46 6.98 2h3iA4 SER 67 HA -0.00 0.11 0.83 -0.75 4.49 4.68 2h3iA4 SER 67 HB2 0.06 0.08 0.07 -0.04 3.95 4.12 2h3iA4 SER 67 HB3 0.05 -0.09 0.04 -0.04 3.93 3.89 2h3iA4 LEU 68 H -0.09 0.45 -0.07 -0.55 8.37 8.12 2h3iA4 LEU 68 HA -0.02 -0.02 0.26 -0.75 4.35 3.81 2h3iA4 LEU 68 HB2 -0.19 0.25 0.20 -0.04 1.64 1.85 2h3iA4 LEU 68 HB3 -0.12 -0.07 0.02 -0.04 1.64 1.43 2h3iA4 LEU 68 HG -0.32 0.18 0.00 -0.04 1.64 1.46 2h3iA4 LEU 68 HD13 -1.13 -0.02 0.02 -0.04 0.93 -0.24 2h3iA4 LEU 68 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.82 2h3iA4 GLN 69 H -0.03 0.03 -0.73 -0.55 8.47 7.19 2h3iA4 GLN 69 HA -0.01 0.19 0.79 -0.75 4.36 4.57 2h3iA4 GLN 69 HB2 -0.03 -0.02 -0.03 -0.04 2.15 2.03 2h3iA4 GLN 69 HB3 -0.02 0.02 0.01 -0.04 2.02 1.99 2h3iA4 GLN 69 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.29 2h3iA4 GLN 69 HG3 -0.01 0.02 -0.19 -0.04 2.39 2.18 2h3iA4 GLN 69 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2h3iA4 GLN 69 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.61 2h3iA4 THR 70 H -0.01 0.04 -0.05 -0.55 8.28 7.72 2h3iA4 THR 70 HA 0.00 0.06 0.47 -0.75 4.39 4.17 2h3iA4 THR 70 HB -0.01 -0.03 0.16 -0.04 4.32 4.39 2h3iA4 THR 70 HG23 -0.01 0.00 0.09 -0.04 1.22 1.27 2h3iA4 GLY 71 H 0.02 0.27 -0.54 -0.55 8.43 7.63 2h3iA4 GLY 71 HA2 0.04 0.11 0.84 -0.51 4.01 4.49 2h3iA4 GLY 71 HA3 0.07 -0.02 0.26 -0.51 4.01 3.81 2h3iA4 SER 72 H 0.08 0.03 0.13 -0.55 8.46 8.15 2h3iA4 SER 72 HA 0.04 0.32 0.64 -0.75 4.49 4.74 2h3iA4 SER 72 HB2 0.05 -0.03 0.23 -0.04 3.95 4.16 2h3iA4 SER 72 HB3 0.05 0.14 0.12 -0.04 3.93 4.20 2h3iA4 GLU 73 H 0.06 0.22 0.18 -0.55 8.60 8.51 2h3iA4 GLU 73 HA 0.06 0.16 0.43 -0.75 4.29 4.19 2h3iA4 GLU 73 HB2 0.04 0.07 0.15 -0.04 2.09 2.31 2h3iA4 GLU 73 HB3 0.06 0.01 0.07 -0.04 1.99 2.09 2h3iA4 GLU 73 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 2h3iA4 GLU 73 HG3 0.05 -0.06 0.14 -0.04 2.34 2.43 2h3iA4 GLU 74 H 0.11 0.04 -0.40 -0.55 8.60 7.81 2h3iA4 GLU 74 HA 0.24 0.12 0.46 -0.75 4.29 4.36 2h3iA4 GLU 74 HB2 0.13 -0.05 0.06 -0.04 2.09 2.20 2h3iA4 GLU 74 HB3 0.13 0.09 -0.04 -0.04 1.99 2.12 2h3iA4 GLU 74 HG2 0.12 0.06 0.02 -0.04 2.34 2.50 2h3iA4 GLU 74 HG3 0.21 0.05 0.02 -0.04 2.34 2.59 2h3iA4 LEU 75 H 0.13 0.20 -0.24 -0.55 8.37 7.92 2h3iA4 LEU 75 HA 0.09 0.09 0.45 -0.75 4.35 4.23 2h3iA4 LEU 75 HB2 0.18 -0.13 0.06 -0.04 1.64 1.71 2h3iA4 LEU 75 HB3 0.11 0.20 -0.12 -0.04 1.64 1.78 2h3iA4 LEU 75 HG 0.29 -0.05 0.04 -0.04 1.64 1.87 2h3iA4 LEU 75 HD13 0.25 0.03 -0.03 -0.04 0.93 1.14 2h3iA4 LEU 75 HD23 0.10 0.03 -0.34 -0.04 0.89 0.64 2h3iA4 ARG 76 H 0.11 0.19 -0.46 -0.55 8.46 7.75 2h3iA4 ARG 76 HA 0.11 0.11 0.54 -0.75 4.34 4.36 2h3iA4 ARG 76 HB2 0.07 0.02 0.12 -0.04 1.90 2.07 2h3iA4 ARG 76 HB3 0.07 -0.03 -0.05 -0.04 1.80 1.75 2h3iA4 ARG 76 HG2 0.05 -0.07 0.05 -0.04 1.67 1.66 2h3iA4 ARG 76 HG3 0.03 0.20 0.02 -0.04 1.67 1.88 2h3iA4 ARG 76 HD2 0.04 -0.07 -0.00 -0.04 3.22 3.14 2h3iA4 ARG 76 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.16 2h3iA4 SER 77 H 0.17 0.38 -0.18 -0.55 8.46 8.29 2h3iA4 SER 77 HA 0.08 0.03 0.41 -0.75 4.49 4.26 2h3iA4 SER 77 HB2 0.39 0.12 0.17 -0.04 3.95 4.59 2h3iA4 SER 77 HB3 -0.04 -0.03 0.00 -0.04 3.93 3.83 2h3iA4 LEU 78 H 0.24 0.25 -0.47 -0.55 8.37 7.84 2h3iA4 LEU 78 HA 0.33 0.06 0.47 -0.75 4.35 4.46 2h3iA4 LEU 78 HB2 0.02 0.12 0.11 -0.04 1.64 1.85 2h3iA4 LEU 78 HB3 0.01 0.01 -0.07 -0.04 1.64 1.56 2h3iA4 LEU 78 HG -0.39 0.02 -0.02 -0.04 1.64 1.20 2h3iA4 LEU 78 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.88 2h3iA4 LEU 78 HD23 -0.41 0.01 0.00 -0.04 0.89 0.45 2h3iA4 TYR 79 H 0.23 0.43 -0.10 -0.55 8.29 8.30 2h3iA4 TYR 79 HA 0.05 -0.02 0.27 -0.75 4.56 4.10 2h3iA4 TYR 79 HB2 0.05 0.13 0.10 -0.04 3.06 3.30 2h3iA4 TYR 79 HB3 0.05 0.07 0.07 -0.04 2.98 3.13 2h3iA4 TYR 79 HD2 0.03 -0.02 -0.09 -0.04 7.15 7.03 2h3iA4 TYR 79 HE2 0.01 0.07 0.02 -0.04 6.85 6.90 2h3iA4 ASN 80 H 0.19 0.40 -0.50 -0.55 8.53 8.07 2h3iA4 ASN 80 HA 0.05 0.00 0.34 -0.75 4.76 4.40 2h3iA4 ASN 80 HB2 0.11 0.11 0.13 -0.04 2.88 3.18 2h3iA4 ASN 80 HB3 0.09 -0.05 0.02 -0.04 2.79 2.80 2h3iA4 ASN 80 HD21 0.03 -0.04 0.00 -0.04 7.03 6.98 2h3iA4 ASN 80 HD22 0.05 -0.05 -0.07 -0.04 7.74 7.64 2h3iA4 THR 81 H 0.15 0.42 -0.04 -0.55 8.28 8.26 2h3iA4 THR 81 HA 0.05 0.00 0.38 -0.75 4.39 4.07 2h3iA4 THR 81 HB 0.24 0.07 0.17 -0.04 4.32 4.77 2h3iA4 THR 81 HG23 0.37 -0.04 -0.15 -0.04 1.22 1.37 2h3iA4 ILE 82 H 0.08 0.70 -0.09 -0.55 8.25 8.39 2h3iA4 ILE 82 HA 0.04 -0.05 0.32 -0.75 4.18 3.74 2h3iA4 ILE 82 HB -0.07 0.14 -0.00 -0.04 1.89 1.91 2h3iA4 ILE 82 HG12 0.02 -0.07 -0.05 -0.04 1.49 1.35 2h3iA4 ILE 82 HG13 0.06 0.10 0.01 -0.04 1.21 1.34 2h3iA4 ILE 82 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.76 2h3iA4 ILE 82 HD13 0.04 -0.04 -0.29 -0.04 0.88 0.55 2h3iA4 ALA 83 H -0.13 0.58 -0.45 -0.55 8.40 7.85 2h3iA4 ALA 83 HA -0.12 -0.03 0.42 -0.75 4.34 3.85 2h3iA4 ALA 83 HB3 -0.21 0.04 0.09 -0.04 1.41 1.29 2h3iA4 VAL 84 H -0.03 0.52 -0.02 -0.55 8.24 8.16 2h3iA4 VAL 84 HA -0.04 -0.02 0.40 -0.75 4.13 3.71 2h3iA4 VAL 84 HB -0.29 0.07 0.10 -0.04 2.12 1.96 2h3iA4 VAL 84 HG13 -0.51 -0.01 -0.05 -0.04 0.97 0.35 2h3iA4 VAL 84 HG23 -0.10 -0.02 0.02 -0.04 0.95 0.80 2h3iA4 LEU 85 H 0.11 0.48 -0.27 -0.55 8.37 8.14 2h3iA4 LEU 85 HA 0.12 0.03 0.42 -0.75 4.35 4.17 2h3iA4 LEU 85 HB2 0.01 -0.04 0.05 -0.04 1.64 1.63 2h3iA4 LEU 85 HB3 0.06 0.19 0.18 -0.04 1.64 2.03 2h3iA4 LEU 85 HG 0.03 -0.02 -0.31 -0.04 1.64 1.29 2h3iA4 LEU 85 HD13 -0.42 -0.01 -0.01 -0.04 0.93 0.44 2h3iA4 LEU 85 HD23 0.04 -0.00 0.03 -0.04 0.89 0.91 2h3iA4 TYR 86 H 0.15 0.52 -0.02 -0.55 8.29 8.39 2h3iA4 TYR 86 HA 0.08 -0.04 0.39 -0.75 4.56 4.23 2h3iA4 TYR 86 HB2 0.01 -0.02 0.13 -0.04 3.06 3.14 2h3iA4 TYR 86 HB3 -0.01 0.17 0.13 -0.04 2.98 3.23 2h3iA4 TYR 86 HD2 0.02 0.09 -0.07 -0.04 7.15 7.15 2h3iA4 TYR 86 HE2 0.02 0.01 -0.07 -0.04 6.85 6.76 2h3iA4 CYS 87 H 0.12 0.40 -0.43 -0.55 8.50 8.04 2h3iA4 CYS 87 HA -0.00 0.01 0.41 -0.75 4.58 4.24 2h3iA4 CYS 87 HB2 0.02 0.16 0.10 -0.04 2.97 3.21 2h3iA4 CYS 87 HB3 0.02 0.04 -0.01 -0.04 2.97 2.97 2h3iA4 VAL 88 H -0.03 0.39 -0.26 -0.55 8.24 7.79 2h3iA4 VAL 88 HA -0.02 0.11 0.49 -0.75 4.13 3.95 2h3iA4 VAL 88 HB -0.13 0.12 0.23 -0.04 2.12 2.30 2h3iA4 VAL 88 HG13 -0.05 -0.04 -0.10 -0.04 0.97 0.73 2h3iA4 VAL 88 HG23 0.12 -0.02 -0.03 -0.04 0.95 0.99 2h3iA4 HIS 89 H -0.14 0.51 -0.08 -0.55 8.41 8.16 2h3iA4 HIS 89 HA -0.05 0.07 0.55 -0.75 4.63 4.45 2h3iA4 HIS 89 HB2 -0.15 0.10 0.13 -0.04 3.26 3.31 2h3iA4 HIS 89 HB3 -0.10 -0.13 0.10 -0.04 3.20 3.02 2h3iA4 HIS 89 HD2 -0.01 -0.03 -0.37 -0.04 6.97 6.52 2h3iA4 HIS 89 HE1 -0.04 -0.09 0.00 -0.04 7.75 7.58 2h3iA4 GLN 90 H -0.14 0.37 -0.29 -0.55 8.47 7.87 2h3iA4 GLN 90 HA -0.10 0.09 0.61 -0.75 4.36 4.22 2h3iA4 GLN 90 HB2 -0.23 0.09 0.13 -0.04 2.15 2.10 2h3iA4 GLN 90 HB3 -0.10 -0.01 0.16 -0.04 2.02 2.02 2h3iA4 GLN 90 HG2 -0.30 -0.06 -0.04 -0.04 2.40 1.96 2h3iA4 GLN 90 HG3 -0.98 0.04 -0.00 -0.04 2.39 1.41 2h3iA4 GLN 90 HE21 -0.08 -0.04 -0.02 -0.04 6.97 6.80 2h3iA4 GLN 90 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 2h3iA4 ARG 91 H -0.02 0.21 -0.86 -0.55 8.46 7.24 2h3iA4 ARG 91 HA -0.00 0.06 0.24 -0.75 4.34 3.88 2h3iA4 ARG 91 HB2 -0.01 -0.04 -0.37 -0.04 1.90 1.44 2h3iA4 ARG 91 HB3 -0.01 0.03 0.16 -0.04 1.80 1.94 2h3iA4 ARG 91 HG2 0.00 0.02 0.06 -0.04 1.67 1.71 2h3iA4 ARG 91 HG3 0.00 -0.04 0.01 -0.04 1.67 1.60 2h3iA4 ARG 91 HD2 0.00 -0.04 0.04 -0.04 3.22 3.18 2h3iA4 ARG 91 HD3 -0.00 0.02 0.15 -0.04 3.22 3.35 2h3iA4 ILE 92 H -0.03 0.28 -0.44 -0.55 8.25 7.51 2h3iA4 ILE 92 HA -0.00 0.07 0.67 -0.75 4.18 4.16 2h3iA4 ILE 92 HB -0.00 0.00 0.12 -0.04 1.89 1.97 2h3iA4 ILE 92 HG12 0.00 0.02 -0.06 -0.04 1.49 1.41 2h3iA4 ILE 92 HG13 -0.03 0.05 -0.15 -0.04 1.21 1.04 2h3iA4 ILE 92 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.66 2h3iA4 ILE 92 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.82 2h3iA4 ASP 93 H 0.00 0.16 0.12 -0.55 8.40 8.14 2h3iA4 ASP 93 HA -0.01 0.10 0.61 -0.75 4.63 4.58 2h3iA4 ASP 93 HB2 -0.00 -0.04 0.19 -0.04 2.71 2.82 2h3iA4 ASP 93 HB3 -0.00 0.05 0.02 -0.04 2.70 2.73 2h3iA4 VAL 94 H -0.01 0.23 0.12 -0.55 8.24 8.02 2h3iA4 VAL 94 HA -0.00 0.13 0.57 -0.75 4.13 4.07 2h3iA4 VAL 94 HB -0.01 -0.19 -0.01 -0.04 2.12 1.87 2h3iA4 VAL 94 HG13 0.00 0.02 -0.16 -0.04 0.97 0.80 2h3iA4 VAL 94 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 2h3iA4 LYS 95 H -0.01 -0.01 0.16 -0.55 8.42 8.01 2h3iA4 LYS 95 HA -0.02 0.30 0.90 -0.75 4.32 4.74 2h3iA4 LYS 95 HB2 -0.01 0.03 0.02 -0.04 1.87 1.87 2h3iA4 LYS 95 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.71 2h3iA4 LYS 95 HG2 -0.02 0.02 0.03 -0.04 1.46 1.46 2h3iA4 LYS 95 HG3 -0.02 0.06 0.14 -0.04 1.46 1.61 2h3iA4 LYS 95 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.61 2h3iA4 LYS 95 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 2h3iA4 LYS 95 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2h3iA4 LYS 95 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 2h3iA4 ASP 96 H -0.01 -0.01 0.16 -0.55 8.40 7.99 2h3iA4 ASP 96 HA -0.02 0.20 0.27 -0.75 4.63 4.32 2h3iA4 ASP 96 HB2 -0.03 -0.18 -0.38 -0.04 2.71 2.07 2h3iA4 ASP 96 HB3 -0.04 0.40 0.12 -0.04 2.70 3.14 2h3iA4 THR 97 H -0.01 0.36 -0.25 -0.55 8.28 7.83 2h3iA4 THR 97 HA 0.06 0.09 0.32 -0.75 4.39 4.10 2h3iA4 THR 97 HB -0.01 -0.04 0.13 -0.04 4.32 4.36 2h3iA4 THR 97 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.11 2h3iA4 LYS 98 H 0.00 0.13 -0.25 -0.55 8.42 7.75 2h3iA4 LYS 98 HA 0.02 0.07 0.37 -0.75 4.32 4.03 2h3iA4 LYS 98 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 2h3iA4 LYS 98 HB3 0.00 0.03 -0.03 -0.04 1.79 1.75 2h3iA4 LYS 98 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 2h3iA4 LYS 98 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 2h3iA4 LYS 98 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 2h3iA4 LYS 98 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 2h3iA4 LYS 98 HE2 0.01 0.04 -0.07 -0.04 2.99 2.92 2h3iA4 LYS 98 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.82 2h3iA4 GLU 99 H 0.00 0.06 -0.31 -0.55 8.60 7.81 2h3iA4 GLU 99 HA 0.01 0.06 0.33 -0.75 4.29 3.94 2h3iA4 GLU 99 HB2 -0.00 0.01 0.17 -0.04 2.09 2.22 2h3iA4 GLU 99 HB3 -0.00 -0.10 0.13 -0.04 1.99 1.98 2h3iA4 GLU 99 HG2 -0.00 -0.03 0.11 -0.04 2.34 2.38 2h3iA4 GLU 99 HG3 0.01 0.08 0.09 -0.04 2.34 2.48 2h3iA4 ALA 100 H 0.01 0.52 -0.34 -0.55 8.40 8.03 2h3iA4 ALA 100 HA 0.02 0.05 0.41 -0.75 4.34 4.07 2h3iA4 ALA 100 HB3 -0.00 0.06 -0.05 -0.04 1.41 1.38 2h3iA4 LEU 101 H 0.01 0.52 0.07 -0.55 8.37 8.43 2h3iA4 LEU 101 HA -0.02 0.02 0.38 -0.75 4.35 3.99 2h3iA4 LEU 101 HB2 0.05 0.03 0.16 -0.04 1.64 1.84 2h3iA4 LEU 101 HB3 0.10 -0.01 0.03 -0.04 1.64 1.71 2h3iA4 LEU 101 HG 0.00 0.09 0.10 -0.04 1.64 1.79 2h3iA4 LEU 101 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 2h3iA4 LEU 101 HD23 0.01 0.00 -0.04 -0.04 0.89 0.83 2h3iA4 ASP 102 H 0.03 0.72 -0.09 -0.55 8.40 8.51 2h3iA4 ASP 102 HA 0.03 -0.02 0.39 -0.75 4.63 4.28 2h3iA4 ASP 102 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 2h3iA4 ASP 102 HB3 0.02 0.10 0.03 -0.04 2.70 2.81 2h3iA4 LYS 103 H 0.03 0.44 -0.36 -0.55 8.42 7.97 2h3iA4 LYS 103 HA 0.03 -0.01 0.42 -0.75 4.32 4.00 2h3iA4 LYS 103 HB2 0.04 0.25 0.30 -0.04 1.87 2.42 2h3iA4 LYS 103 HB3 0.07 -0.03 -0.01 -0.04 1.79 1.78 2h3iA4 LYS 103 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.40 2h3iA4 LYS 103 HG3 0.04 -0.06 0.07 -0.04 1.46 1.47 2h3iA4 LYS 103 HD2 0.02 -0.08 0.02 -0.04 1.69 1.61 2h3iA4 LYS 103 HD3 0.02 0.13 0.03 -0.04 1.68 1.81 2h3iA4 LYS 103 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 2h3iA4 LYS 103 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2h3iA4 ILE 104 H 0.03 0.49 -0.18 -0.55 8.25 8.04 2h3iA4 ILE 104 HA 0.03 0.06 0.57 -0.75 4.18 4.09 2h3iA4 ILE 104 HB -0.05 0.10 0.13 -0.04 1.89 2.03 2h3iA4 ILE 104 HG12 0.07 -0.04 -0.04 -0.04 1.49 1.44 2h3iA4 ILE 104 HG13 0.07 0.19 0.03 -0.04 1.21 1.45 2h3iA4 ILE 104 HG23 -0.25 -0.03 -0.02 -0.04 0.93 0.59 2h3iA4 ILE 104 HD13 -0.13 0.02 0.00 -0.04 0.88 0.73 2h3iA4 GLU 105 H 0.02 0.65 0.01 -0.55 8.60 8.73 2h3iA4 GLU 105 HA 0.02 0.03 0.45 -0.75 4.29 4.04 2h3iA4 GLU 105 HB2 0.03 0.04 0.19 -0.04 2.09 2.31 2h3iA4 GLU 105 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 2h3iA4 GLU 105 HG2 0.06 -0.02 0.01 -0.04 2.34 2.34 2h3iA4 GLU 105 HG3 0.06 0.15 -0.00 -0.04 2.34 2.51 2h3iA4 GLU 106 H 0.02 0.74 0.00 -0.55 8.60 8.83 2h3iA4 GLU 106 HA 0.02 0.01 0.40 -0.75 4.29 3.96 2h3iA4 GLU 106 HB2 0.02 0.17 0.14 -0.04 2.09 2.39 2h3iA4 GLU 106 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 2h3iA4 GLU 106 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 2h3iA4 GLU 106 HG3 0.02 0.06 0.05 -0.04 2.34 2.43 2h3iA4 GLU 107 H 0.03 0.33 -0.42 -0.55 8.60 7.99 2h3iA4 GLU 107 HA 0.03 0.02 0.44 -0.75 4.29 4.03 2h3iA4 GLU 107 HB2 0.05 0.23 0.25 -0.04 2.09 2.58 2h3iA4 GLU 107 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.97 2h3iA4 GLU 107 HG2 0.04 -0.06 0.06 -0.04 2.34 2.34 2h3iA4 GLU 107 HG3 0.07 0.09 0.07 -0.04 2.34 2.52 2h3iA4 GLN 108 H 0.01 0.60 -0.09 -0.55 8.47 8.45 2h3iA4 GLN 108 HA 0.01 0.01 0.41 -0.75 4.36 4.04 2h3iA4 GLN 108 HB2 -0.00 0.20 0.24 -0.04 2.15 2.55 2h3iA4 GLN 108 HB3 0.00 -0.02 -0.02 -0.04 2.02 1.94 2h3iA4 GLN 108 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.37 2h3iA4 GLN 108 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.34 2h3iA4 GLN 108 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 2h3iA4 GLN 108 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 2h3iA4 ASN 109 H 0.01 0.52 -0.27 -0.55 8.53 8.24 2h3iA4 ASN 109 HA 0.01 0.05 0.51 -0.75 4.76 4.58 2h3iA4 ASN 109 HB2 0.01 0.17 0.15 -0.04 2.88 3.18 2h3iA4 ASN 109 HB3 0.01 -0.02 -0.04 -0.04 2.79 2.70 2h3iA4 ASN 109 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 2h3iA4 ASN 109 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 2h3iA4 LYS 110 H 0.01 0.53 -0.15 -0.55 8.42 8.26 2h3iA4 LYS 110 HA 0.01 -0.00 0.46 -0.75 4.32 4.03 2h3iA4 LYS 110 HB2 0.02 0.21 0.29 -0.04 1.87 2.34 2h3iA4 LYS 110 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.72 2h3iA4 LYS 110 HG2 0.01 -0.06 0.08 -0.04 1.46 1.46 2h3iA4 LYS 110 HG3 0.01 0.03 0.02 -0.04 1.46 1.49 2h3iA4 LYS 110 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 2h3iA4 LYS 110 HD3 0.01 -0.05 0.01 -0.04 1.68 1.62 2h3iA4 LYS 110 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2h3iA4 LYS 110 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2h3iA4 SER 111 H 0.01 0.51 -0.28 -0.55 8.46 8.15 2h3iA4 SER 111 HA 0.01 -0.00 0.41 -0.75 4.49 4.15 2h3iA4 SER 111 HB2 0.01 0.22 0.13 -0.04 3.95 4.27 2h3iA4 SER 111 HB3 0.01 -0.05 0.02 -0.04 3.93 3.88 2h3iA4 LYS 112 H 0.01 0.32 -0.48 -0.55 8.42 7.72 2h3iA4 LYS 112 HA 0.01 0.05 0.46 -0.75 4.32 4.08 2h3iA4 LYS 112 HB2 0.01 0.08 0.18 -0.04 1.87 2.10 2h3iA4 LYS 112 HB3 0.00 0.04 0.01 -0.04 1.79 1.81 2h3iA4 LYS 112 HG2 0.00 -0.03 0.08 -0.04 1.46 1.48 2h3iA4 LYS 112 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 2h3iA4 LYS 112 HD2 0.00 0.01 -0.06 -0.04 1.69 1.59 2h3iA4 LYS 112 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2h3iA4 LYS 112 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2h3iA4 LYS 112 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 2h3iA4 LYS 113 H 0.01 0.33 -0.23 -0.55 8.42 7.97 2h3iA4 LYS 113 HA 0.00 0.08 0.40 -0.75 4.32 4.05 2h3iA4 LYS 113 HB2 0.01 0.19 0.22 -0.04 1.87 2.25 2h3iA4 LYS 113 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.69 2h3iA4 LYS 113 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 2h3iA4 LYS 113 HG3 0.00 0.04 0.03 -0.04 1.46 1.50 2h3iA4 LYS 113 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2h3iA4 LYS 113 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 2h3iA4 LYS 113 HE2 0.01 0.13 -0.10 -0.04 2.99 2.99 2h3iA4 LYS 113 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2h3iA4 LYS 114 H 0.01 0.43 -0.08 -0.55 8.42 8.23 2h3iA4 LYS 114 HA 0.00 0.01 0.43 -0.75 4.32 4.02 2h3iA4 LYS 114 HB2 0.01 0.11 0.13 -0.04 1.87 2.08 2h3iA4 LYS 114 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 2h3iA4 LYS 114 HG2 0.00 -0.09 0.08 -0.04 1.46 1.42 2h3iA4 LYS 114 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 2h3iA4 LYS 114 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2h3iA4 LYS 114 HD3 0.01 0.04 0.00 -0.04 1.68 1.70 2h3iA4 LYS 114 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2h3iA4 LYS 114 HE3 0.01 -0.03 0.00 -0.04 2.99 2.92 2h3iA4 ALA 115 H 0.00 0.33 -0.48 -0.55 8.40 7.71 2h3iA4 ALA 115 HA 0.00 -0.03 0.41 -0.75 4.34 3.97 2h3iA4 ALA 115 HB3 0.00 0.08 0.13 -0.04 1.41 1.58 2h3iA4 GLN 116 H -0.00 0.34 -0.65 -0.55 8.47 7.62 2h3iA4 GLN 116 HA -0.01 0.22 0.83 -0.75 4.36 4.64 2h3iA4 GLN 116 HB2 -0.00 0.06 0.14 -0.04 2.15 2.30 2h3iA4 GLN 116 HB3 -0.01 -0.05 0.17 -0.04 2.02 2.09 2h3iA4 GLN 116 HG2 -0.00 0.04 -0.09 -0.04 2.40 2.31 2h3iA4 GLN 116 HG3 -0.00 0.01 -0.21 -0.04 2.39 2.14 2h3iA4 GLN 116 HE21 0.00 0.11 -0.00 -0.04 6.97 7.03 2h3iA4 GLN 116 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.57 2h3iA4 GLN 117 H -0.01 0.21 -0.31 -0.55 8.47 7.82 2h3iA4 GLN 117 HA -0.01 0.19 0.85 -0.75 4.36 4.63 2h3iA4 GLN 117 HB2 -0.00 0.18 0.03 -0.04 2.15 2.31 2h3iA4 GLN 117 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.97 2h3iA4 GLN 117 HG2 -0.01 0.05 0.09 -0.04 2.40 2.49 2h3iA4 GLN 117 HG3 -0.00 0.01 -0.07 -0.04 2.39 2.29 2h3iA4 GLN 117 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 2h3iA4 GLN 117 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 2h3iA4 ALA 118 H -0.01 0.33 0.20 -0.55 8.40 8.38 2h3iA4 ALA 118 HA -0.01 0.09 0.59 -0.75 4.34 4.25 2h3iA4 ALA 118 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 2h3iA4 ALA 119 H -0.01 0.12 -0.13 -0.55 8.40 7.83 2h3iA4 ALA 119 HA -0.01 0.10 0.66 -0.75 4.34 4.34 2h3iA4 ALA 119 HB3 -0.00 0.06 0.17 -0.04 1.41 1.59 2h3iA4 ALA 120 H -0.02 0.22 -0.20 -0.55 8.40 7.85 2h3iA4 ALA 120 HA -0.02 0.19 0.60 -0.75 4.34 4.35 2h3iA4 ALA 120 HB3 -0.03 0.03 -0.20 -0.04 1.41 1.17 2h3iA4 ASP 121 H -0.05 0.20 0.09 -0.55 8.40 8.09 2h3iA4 ASP 121 HA -0.09 0.06 0.37 -0.75 4.63 4.21 2h3iA4 ASP 121 HB2 -0.13 0.05 0.17 -0.04 2.71 2.76 2h3iA4 ASP 121 HB3 -0.07 0.02 0.05 -0.04 2.70 2.66 2h3iA4 THR 122 H -0.02 0.03 -0.30 -0.55 8.28 7.44 2h3iA4 THR 122 HA -0.00 0.09 0.76 -0.75 4.39 4.48 2h3iA4 THR 122 HB 0.00 0.03 -0.05 -0.04 4.32 4.26 2h3iA4 THR 122 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.12 2h3iA4 GLY 123 H -0.00 0.12 0.09 -0.55 8.43 8.08 2h3iA4 GLY 123 HA2 -0.00 0.06 0.37 -0.51 4.01 3.93 2h3iA4 GLY 123 HA3 -0.01 0.13 0.25 -0.51 4.01 3.87 2h3iA4 ASN 124 H -0.00 0.16 0.10 -0.55 8.53 8.24 2h3iA4 ASN 124 HA 0.00 0.05 0.47 -0.75 4.76 4.52 2h3iA4 ASN 124 HB2 0.00 0.03 0.15 -0.04 2.88 3.02 2h3iA4 ASN 124 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 2h3iA4 ASN 124 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 2h3iA4 ASN 124 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 2h3iA4 ASN 125 H 0.00 0.16 0.24 -0.55 8.53 8.38 2h3iA4 ASN 125 HA 0.01 0.04 0.41 -0.75 4.76 4.46 2h3iA4 ASN 125 HB2 0.00 0.04 0.20 -0.04 2.88 3.08 2h3iA4 ASN 125 HB3 0.00 -0.04 0.22 -0.04 2.79 2.93 2h3iA4 ASN 125 HD21 0.00 0.00 0.05 -0.04 7.03 7.04 2h3iA4 ASN 125 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2h3iA4 SER 126 H 0.01 0.23 0.31 -0.55 8.46 8.46 2h3iA4 SER 126 HA 0.01 0.15 0.74 -0.75 4.49 4.63 2h3iA4 SER 126 HB2 0.01 0.02 -0.09 -0.04 3.95 3.86 2h3iA4 SER 126 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2h3iA4 GLN 127 H 0.01 0.07 0.06 -0.55 8.47 8.06 2h3iA4 GLN 127 HA 0.01 0.20 0.75 -0.75 4.36 4.57 2h3iA4 GLN 127 HB2 0.01 -0.05 -0.03 -0.04 2.15 2.03 2h3iA4 GLN 127 HB3 0.01 0.02 -0.01 -0.04 2.02 1.99 2h3iA4 GLN 127 HG2 0.01 -0.01 0.06 -0.04 2.40 2.41 2h3iA4 GLN 127 HG3 0.01 0.20 -0.02 -0.04 2.39 2.53 2h3iA4 GLN 127 HE21 0.00 0.05 -0.12 -0.04 6.97 6.86 2h3iA4 GLN 127 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2h3iA4 VAL 128 H 0.01 0.08 0.14 -0.55 8.24 7.92 2h3iA4 VAL 128 HA 0.01 0.11 0.51 -0.75 4.13 4.01 2h3iA4 VAL 128 HB 0.01 -0.02 0.25 -0.04 2.12 2.31 2h3iA4 VAL 128 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 2h3iA4 VAL 128 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 2h3iA4 SER 129 H 0.01 0.46 0.40 -0.55 8.46 8.78 2h3iA4 SER 129 HA 0.01 0.10 0.75 -0.75 4.49 4.59 2h3iA4 SER 129 HB2 0.03 -0.08 -0.01 -0.04 3.95 3.85 2h3iA4 SER 129 HB3 0.03 0.04 -0.08 -0.04 3.93 3.88 2h3iA4 GLN 130 H 0.00 0.05 0.15 -0.55 8.47 8.12 2h3iA4 GLN 130 HA -0.01 0.15 0.45 -0.75 4.36 4.20 2h3iA4 GLN 130 HB2 -0.02 0.02 0.19 -0.04 2.15 2.30 2h3iA4 GLN 130 HB3 -0.01 0.14 -0.08 -0.04 2.02 2.03 2h3iA4 GLN 130 HG2 -0.01 -0.09 -0.19 -0.04 2.40 2.07 2h3iA4 GLN 130 HG3 -0.02 0.03 -0.10 -0.04 2.39 2.25 2h3iA4 GLN 130 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.86 2h3iA4 GLN 130 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 2h3iA4 ASN 131 H -0.01 -0.02 0.14 -0.55 8.53 8.10 2h3iA4 ASN 131 HA -0.15 0.25 0.91 -0.75 4.76 5.01 2h3iA4 ASN 131 HB2 0.01 -0.06 0.17 -0.04 2.88 2.96 2h3iA4 ASN 131 HB3 -0.24 0.06 0.02 -0.04 2.79 2.59 2h3iA4 ASN 131 HD21 -0.11 0.04 0.02 -0.04 7.03 6.94 2h3iA4 ASN 131 HD22 -0.04 0.01 -0.03 -0.04 7.74 7.65 2h3iA4 TYR 132 H 0.08 0.06 0.05 -0.55 8.29 7.93 2h3iA4 TYR 132 HA 0.00 0.31 0.74 -0.75 4.56 4.85 2h3iA4 TYR 132 HB2 0.00 -0.01 0.06 -0.04 3.06 3.07 2h3iA4 TYR 132 HB3 0.00 0.04 0.05 -0.04 2.98 3.03 2h3iA4 TYR 132 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.09 2h3iA4 TYR 132 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79