============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 15 0.840 -40.787 11.966 1.283 -99.200 -91.000 TYR 17 0.840 -44.450 11.222 -1.662 -99.200 -91.000 PHE 18 1.000 -50.291 7.903 4.874 -99.200 -91.000 TYR 36 0.840 -24.084 19.838 4.394 -99.200 -91.000 TYR 51 0.840 -11.533 4.455 2.648 -99.200 -91.000 TRP 60 1.040 2.453 -12.928 3.740 -99.200 -91.000 TRP6 60 1.020 3.532 -14.527 2.384 -99.200 -91.000 TYR 63 0.840 6.176 -8.148 -3.161 -99.200 -91.000 HIS 81 0.900 22.743 -27.470 -1.550 -99.200 -91.000 PHE 85 1.000 21.619 -17.101 1.412 -99.200 -91.000 PHE 87 1.000 23.608 -16.701 -2.787 -99.200 -91.000 HIS 101 0.900 17.980 -4.585 -15.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5sA4 GLY 1 HA2 0.01 -0.07 0.14 -0.51 4.01 3.59 1r5sA4 GLY 1 HA3 0.02 -0.02 0.15 -0.51 4.01 3.65 1r5sA4 PRO 2 HA 0.01 -0.02 0.47 -0.51 4.44 4.39 1r5sA4 PRO 2 HB2 0.01 0.09 0.09 -0.04 2.28 2.42 1r5sA4 PRO 2 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1r5sA4 PRO 2 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1r5sA4 PRO 2 HG3 0.02 -0.00 0.07 -0.04 2.03 2.08 1r5sA4 PRO 2 HD2 0.03 0.18 0.11 -0.04 3.68 3.96 1r5sA4 PRO 2 HD3 0.02 0.05 0.11 -0.04 3.65 3.78 1r5sA4 LEU 3 H 0.01 0.13 0.25 -0.55 8.37 8.20 1r5sA4 LEU 3 HA 0.01 0.03 0.26 -0.75 4.35 3.89 1r5sA4 LEU 3 HB2 0.01 -0.06 0.10 -0.04 1.64 1.65 1r5sA4 LEU 3 HB3 0.01 0.07 0.15 -0.04 1.64 1.82 1r5sA4 LEU 3 HG 0.00 0.02 -0.25 -0.04 1.64 1.37 1r5sA4 LEU 3 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.89 1r5sA4 LEU 3 HD23 0.01 -0.00 0.04 -0.04 0.89 0.89 1r5sA4 GLY 4 H 0.01 0.11 0.08 -0.55 8.43 8.08 1r5sA4 GLY 4 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 1r5sA4 GLY 4 HA3 0.00 0.25 0.84 -0.51 4.01 4.59 1r5sA4 SER 5 H 0.01 0.30 -0.34 -0.55 8.46 7.88 1r5sA4 SER 5 HA 0.01 0.19 0.89 -0.75 4.49 4.83 1r5sA4 SER 5 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 1r5sA4 SER 5 HB3 0.01 0.05 -0.08 -0.04 3.93 3.87 1r5sA4 PRO 6 HA 0.01 0.18 0.47 -0.51 4.44 4.60 1r5sA4 PRO 6 HB2 0.01 0.05 0.12 -0.04 2.28 2.41 1r5sA4 PRO 6 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1r5sA4 PRO 6 HG2 0.01 0.06 -0.11 -0.04 2.03 1.95 1r5sA4 PRO 6 HG3 0.01 0.01 -0.03 -0.04 2.03 1.98 1r5sA4 PRO 6 HD2 0.01 0.19 -0.05 -0.04 3.68 3.78 1r5sA4 PRO 6 HD3 0.01 -0.04 -0.47 -0.04 3.65 3.11 1r5sA4 SER 7 H 0.01 0.09 -0.69 -0.55 8.46 7.34 1r5sA4 SER 7 HA 0.01 0.23 0.83 -0.75 4.49 4.81 1r5sA4 SER 7 HB2 0.01 0.05 -0.13 -0.04 3.95 3.83 1r5sA4 SER 7 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 1r5sA4 LYS 8 H 0.03 0.23 -0.20 -0.55 8.42 7.92 1r5sA4 LYS 8 HA 0.06 0.11 0.35 -0.75 4.32 4.09 1r5sA4 LYS 8 HB2 0.03 0.10 -0.07 -0.04 1.87 1.89 1r5sA4 LYS 8 HB3 0.07 -0.05 0.05 -0.04 1.79 1.82 1r5sA4 LYS 8 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.38 1r5sA4 LYS 8 HG3 0.06 0.06 -0.01 -0.04 1.46 1.53 1r5sA4 LYS 8 HD2 0.02 0.06 -0.12 -0.04 1.69 1.60 1r5sA4 LYS 8 HD3 0.03 -0.07 -0.32 -0.04 1.68 1.28 1r5sA4 LYS 8 HE2 0.02 0.03 -0.60 -0.04 2.99 2.39 1r5sA4 LYS 8 HE3 0.01 -0.02 -0.14 -0.04 2.99 2.80 1r5sA4 ASP 9 H 0.03 0.37 0.45 -0.55 8.40 8.71 1r5sA4 ASP 9 HA 0.01 0.08 0.30 -0.75 4.63 4.27 1r5sA4 ASP 9 HB2 0.01 0.01 -0.03 -0.04 2.71 2.65 1r5sA4 ASP 9 HB3 0.02 0.28 0.03 -0.04 2.70 2.99 1r5sA4 CYS 10 H 0.02 0.01 0.18 -0.55 8.50 8.16 1r5sA4 CYS 10 HA 0.01 -0.03 0.42 -0.75 4.58 4.23 1r5sA4 CYS 10 HB2 0.01 0.26 0.16 -0.04 2.97 3.36 1r5sA4 CYS 10 HB3 0.01 -0.01 0.13 -0.04 2.97 3.06 1r5sA4 GLY 11 H 0.01 0.05 0.00 -0.55 8.43 7.95 1r5sA4 GLY 11 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1r5sA4 GLY 11 HA3 0.00 0.28 0.79 -0.51 4.01 4.57 1r5sA4 SER 12 H 0.01 0.04 -0.31 -0.55 8.46 7.65 1r5sA4 SER 12 HA 0.00 0.02 0.26 -0.75 4.49 4.02 1r5sA4 SER 12 HB2 -0.03 0.30 -0.10 -0.04 3.95 4.08 1r5sA4 SER 12 HB3 -0.02 -0.08 -0.08 -0.04 3.93 3.71 1r5sA4 PRO 13 HA -0.01 0.08 0.34 -0.51 4.44 4.34 1r5sA4 PRO 13 HB2 -0.02 -0.09 0.12 -0.04 2.28 2.25 1r5sA4 PRO 13 HB3 -0.02 0.08 0.08 -0.04 2.02 2.11 1r5sA4 PRO 13 HG2 -0.05 0.06 0.07 -0.04 2.03 2.06 1r5sA4 PRO 13 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 1r5sA4 PRO 13 HD2 -0.03 0.04 0.08 -0.04 3.68 3.72 1r5sA4 PRO 13 HD3 -0.03 0.09 0.12 -0.04 3.65 3.79 1r5sA4 LYS 14 H -0.02 0.03 -0.15 -0.55 8.42 7.72 1r5sA4 LYS 14 HA -0.01 0.17 0.44 -0.75 4.32 4.17 1r5sA4 LYS 14 HB2 0.01 0.18 -0.23 -0.04 1.87 1.79 1r5sA4 LYS 14 HB3 0.04 -0.12 0.05 -0.04 1.79 1.72 1r5sA4 LYS 14 HG2 0.03 0.04 0.08 -0.04 1.46 1.56 1r5sA4 LYS 14 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 1r5sA4 LYS 14 HD2 0.12 -0.03 -0.21 -0.04 1.69 1.52 1r5sA4 LYS 14 HD3 0.07 -0.01 -0.39 -0.04 1.68 1.30 1r5sA4 LYS 14 HE2 0.06 0.01 -0.03 -0.04 2.99 2.98 1r5sA4 LYS 14 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 1r5sA4 TYR 15 H 0.07 0.23 0.15 -0.55 8.29 8.19 1r5sA4 TYR 15 HA -0.26 0.16 0.91 -0.75 4.56 4.62 1r5sA4 TYR 15 HB2 -0.03 0.05 -0.10 -0.04 3.06 2.94 1r5sA4 TYR 15 HB3 -0.03 0.05 0.04 -0.04 2.98 3.00 1r5sA4 TYR 15 HD2 0.04 0.03 -0.29 -0.04 7.15 6.89 1r5sA4 TYR 15 HE2 0.19 0.04 -0.05 -0.04 6.85 6.99 1r5sA4 ALA 16 H -0.97 0.16 0.01 -0.55 8.40 7.06 1r5sA4 ALA 16 HA 0.18 0.15 0.44 -0.75 4.34 4.36 1r5sA4 ALA 16 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.36 1r5sA4 TYR 17 H -0.22 0.18 0.11 -0.55 8.29 7.82 1r5sA4 TYR 17 HA -0.07 0.05 0.34 -0.75 4.56 4.12 1r5sA4 TYR 17 HB2 -0.09 0.29 0.02 -0.04 3.06 3.24 1r5sA4 TYR 17 HB3 -0.08 0.02 0.19 -0.04 2.98 3.07 1r5sA4 TYR 17 HD2 -0.42 0.05 -0.06 -0.04 7.15 6.69 1r5sA4 TYR 17 HE2 -0.45 0.04 -0.00 -0.04 6.85 6.39 1r5sA4 PHE 18 H 0.48 -0.01 -0.49 -0.55 8.34 7.77 1r5sA4 PHE 18 HA 0.05 0.13 0.30 -0.75 4.62 4.34 1r5sA4 PHE 18 HB2 0.02 -0.00 0.09 -0.04 3.15 3.22 1r5sA4 PHE 18 HB3 0.02 0.03 0.06 -0.04 3.06 3.13 1r5sA4 PHE 18 HD2 -0.01 -0.15 -0.06 -0.04 7.28 7.02 1r5sA4 PHE 18 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.25 1r5sA4 PHE 18 HZ -0.01 0.04 -0.09 -0.04 7.32 7.22 1r5sA4 ASN 19 H -0.58 -0.08 -0.70 -0.55 8.53 6.62 1r5sA4 ASN 19 HA -0.39 -0.02 0.28 -0.75 4.76 3.88 1r5sA4 ASN 19 HB2 -0.12 0.17 0.22 -0.04 2.88 3.10 1r5sA4 ASN 19 HB3 -0.14 -0.02 0.01 -0.04 2.79 2.60 1r5sA4 ASN 19 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.95 1r5sA4 ASN 19 HD22 -0.10 -0.07 0.01 -0.04 7.74 7.54 1r5sA4 GLY 20 H -0.18 0.73 0.09 -0.55 8.43 8.52 1r5sA4 GLY 20 HA2 -0.03 0.01 0.24 -0.51 4.01 3.72 1r5sA4 GLY 20 HA3 -0.09 0.09 0.45 -0.51 4.01 3.95 1r5sA4 CYS 21 H 0.27 0.13 0.09 -0.55 8.50 8.45 1r5sA4 CYS 21 HA 0.06 0.20 0.99 -0.75 4.58 5.07 1r5sA4 CYS 21 HB2 0.13 -0.02 0.12 -0.04 2.97 3.16 1r5sA4 CYS 21 HB3 0.07 0.02 -0.01 -0.04 2.97 3.01 1r5sA4 SER 22 H 0.04 0.19 0.10 -0.55 8.46 8.24 1r5sA4 SER 22 HA 0.05 0.10 0.42 -0.75 4.49 4.31 1r5sA4 SER 22 HB2 0.03 -0.01 0.22 -0.04 3.95 4.14 1r5sA4 SER 22 HB3 0.02 0.02 0.17 -0.04 3.93 4.10 1r5sA4 SER 23 H 0.05 0.73 0.09 -0.55 8.46 8.79 1r5sA4 SER 23 HA 0.02 0.17 0.59 -0.75 4.49 4.51 1r5sA4 SER 23 HB2 0.04 -0.06 0.00 -0.04 3.95 3.90 1r5sA4 SER 23 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 1r5sA4 PRO 24 HA -0.05 0.05 0.41 -0.51 4.44 4.34 1r5sA4 PRO 24 HB2 -0.02 0.05 0.22 -0.04 2.28 2.49 1r5sA4 PRO 24 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 1r5sA4 PRO 24 HG2 -0.00 0.05 0.05 -0.04 2.03 2.09 1r5sA4 PRO 24 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 1r5sA4 PRO 24 HD2 -0.00 0.13 0.05 -0.04 3.68 3.81 1r5sA4 PRO 24 HD3 0.01 0.11 -0.06 -0.04 3.65 3.67 1r5sA4 THR 25 H -0.03 0.74 0.23 -0.55 8.28 8.67 1r5sA4 THR 25 HA -0.02 0.13 0.55 -0.75 4.39 4.29 1r5sA4 THR 25 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 1r5sA4 THR 25 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.06 1r5sA4 ALA 26 H -0.07 0.03 0.13 -0.55 8.40 7.95 1r5sA4 ALA 26 HA -0.09 -0.05 0.38 -0.75 4.34 3.83 1r5sA4 ALA 26 HB3 -0.08 0.04 0.02 -0.04 1.41 1.35 1r5sA4 PRO 27 HA -0.01 0.09 0.26 -0.51 4.44 4.27 1r5sA4 PRO 27 HB2 0.01 0.07 -0.00 -0.04 2.28 2.31 1r5sA4 PRO 27 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.07 1r5sA4 PRO 27 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 1r5sA4 PRO 27 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 1r5sA4 PRO 27 HD2 -0.00 0.10 0.13 -0.04 3.68 3.87 1r5sA4 PRO 27 HD3 -0.02 -0.06 0.08 -0.04 3.65 3.62 1r5sA4 LEU 28 H -0.01 0.01 0.05 -0.55 8.37 7.87 1r5sA4 LEU 28 HA -0.01 0.15 0.59 -0.75 4.35 4.33 1r5sA4 LEU 28 HB2 -0.02 -0.16 0.05 -0.04 1.64 1.48 1r5sA4 LEU 28 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 1r5sA4 LEU 28 HG -0.02 0.10 -0.55 -0.04 1.64 1.13 1r5sA4 LEU 28 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1r5sA4 LEU 28 HD23 -0.02 0.00 0.13 -0.04 0.89 0.97 1r5sA4 SER 29 H -0.02 0.12 0.06 -0.55 8.46 8.08 1r5sA4 SER 29 HA -0.04 0.01 0.36 -0.75 4.49 4.07 1r5sA4 SER 29 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 1r5sA4 SER 29 HB3 -0.04 0.24 0.06 -0.04 3.93 4.15 1r5sA4 PRO 30 HA -0.02 0.07 0.42 -0.51 4.44 4.41 1r5sA4 PRO 30 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.28 1r5sA4 PRO 30 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1r5sA4 PRO 30 HG2 -0.01 0.06 0.09 -0.04 2.03 2.12 1r5sA4 PRO 30 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 1r5sA4 PRO 30 HD2 -0.02 0.14 0.13 -0.04 3.68 3.89 1r5sA4 PRO 30 HD3 -0.02 -0.17 0.21 -0.04 3.65 3.63 1r5sA4 MET 31 H -0.03 -0.04 -0.23 -0.55 8.47 7.63 1r5sA4 MET 31 HA -0.03 0.06 0.29 -0.75 4.52 4.08 1r5sA4 MET 31 HB2 -0.04 -0.08 0.09 -0.04 2.15 2.08 1r5sA4 MET 31 HB3 -0.03 -0.01 0.06 -0.04 2.03 2.00 1r5sA4 MET 31 HG2 -0.05 0.08 -0.35 -0.04 2.63 2.28 1r5sA4 MET 31 HG3 -0.05 0.01 -0.09 -0.04 2.56 2.40 1r5sA4 MET 31 HE3 -0.07 0.02 -0.01 -0.04 2.10 2.00 1r5sA4 SER 32 H -0.04 0.07 -0.02 -0.55 8.46 7.92 1r5sA4 SER 32 HA -0.04 0.30 0.85 -0.75 4.49 4.85 1r5sA4 SER 32 HB2 -0.05 -0.07 0.09 -0.04 3.95 3.88 1r5sA4 SER 32 HB3 -0.05 0.01 -0.04 -0.04 3.93 3.82 1r5sA4 PRO 33 HA -0.08 0.01 0.35 -0.51 4.44 4.21 1r5sA4 PRO 33 HB2 -0.04 0.06 0.02 -0.04 2.28 2.28 1r5sA4 PRO 33 HB3 -0.05 -0.00 0.06 -0.04 2.02 1.98 1r5sA4 PRO 33 HG2 -0.04 0.07 0.02 -0.04 2.03 2.04 1r5sA4 PRO 33 HG3 -0.06 -0.02 -0.00 -0.04 2.03 1.91 1r5sA4 PRO 33 HD2 -0.04 0.18 0.07 -0.04 3.68 3.85 1r5sA4 PRO 33 HD3 -0.05 0.11 -0.42 -0.04 3.65 3.26 1r5sA4 PRO 34 HA -0.23 0.09 0.38 -0.51 4.44 4.17 1r5sA4 PRO 34 HB2 0.01 -0.00 0.19 -0.04 2.28 2.44 1r5sA4 PRO 34 HB3 0.10 0.04 0.09 -0.04 2.02 2.20 1r5sA4 PRO 34 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 1r5sA4 PRO 34 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1r5sA4 PRO 34 HD2 -0.05 0.08 -0.23 -0.04 3.68 3.44 1r5sA4 PRO 34 HD3 -0.04 0.12 0.08 -0.04 3.65 3.77 1r5sA4 GLY 35 H -0.38 0.75 -0.03 -0.55 8.43 8.23 1r5sA4 GLY 35 HA2 -0.15 0.05 0.43 -0.51 4.01 3.83 1r5sA4 GLY 35 HA3 -0.22 0.04 0.40 -0.51 4.01 3.72 1r5sA4 TYR 36 H -0.08 0.77 -0.08 -0.55 8.29 8.35 1r5sA4 TYR 36 HA -0.01 0.18 0.82 -0.75 4.56 4.80 1r5sA4 TYR 36 HB2 -0.01 0.05 0.07 -0.04 3.06 3.13 1r5sA4 TYR 36 HB3 -0.01 0.00 0.14 -0.04 2.98 3.08 1r5sA4 TYR 36 HD2 -0.01 0.04 -0.06 -0.04 7.15 7.08 1r5sA4 TYR 36 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.75 1r5sA4 LYS 37 H 0.01 0.01 -0.29 -0.55 8.42 7.59 1r5sA4 LYS 37 HA 0.04 0.23 0.94 -0.75 4.32 4.77 1r5sA4 LYS 37 HB2 0.01 0.10 -0.01 -0.04 1.87 1.92 1r5sA4 LYS 37 HB3 0.01 0.02 -0.02 -0.04 1.79 1.77 1r5sA4 LYS 37 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.34 1r5sA4 LYS 37 HG3 -0.01 -0.04 -0.05 -0.04 1.46 1.32 1r5sA4 LYS 37 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 1r5sA4 LYS 37 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.63 1r5sA4 LYS 37 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1r5sA4 LYS 37 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 1r5sA4 LEU 38 H -0.00 -0.05 -0.00 -0.55 8.37 7.77 1r5sA4 LEU 38 HA -0.01 -0.04 0.30 -0.75 4.35 3.84 1r5sA4 LEU 38 HB2 0.02 0.01 -0.16 -0.04 1.64 1.47 1r5sA4 LEU 38 HB3 0.02 0.28 -0.14 -0.04 1.64 1.76 1r5sA4 LEU 38 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 1r5sA4 LEU 38 HD13 -0.01 -0.00 0.07 -0.04 0.93 0.95 1r5sA4 LEU 38 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1r5sA4 VAL 39 H -0.02 0.09 0.08 -0.55 8.24 7.84 1r5sA4 VAL 39 HA -0.02 -0.10 0.29 -0.75 4.13 3.55 1r5sA4 VAL 39 HB -0.00 0.39 0.22 -0.04 2.12 2.69 1r5sA4 VAL 39 HG13 -0.00 -0.05 0.05 -0.04 0.97 0.93 1r5sA4 VAL 39 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1r5sA4 THR 40 H -0.05 0.08 -0.08 -0.55 8.28 7.69 1r5sA4 THR 40 HA -0.02 0.29 0.62 -0.75 4.39 4.52 1r5sA4 THR 40 HB -0.06 -0.03 0.05 -0.04 4.32 4.24 1r5sA4 THR 40 HG23 -0.03 0.02 0.06 -0.04 1.22 1.23 1r5sA4 GLY 41 H -0.02 0.17 -0.68 -0.55 8.43 7.35 1r5sA4 GLY 41 HA2 -0.01 0.03 0.23 -0.51 4.01 3.75 1r5sA4 GLY 41 HA3 -0.02 0.25 0.66 -0.51 4.01 4.39 1r5sA4 ASP 42 H -0.04 0.00 -0.13 -0.55 8.40 7.69 1r5sA4 ASP 42 HA -0.01 0.18 0.73 -0.75 4.63 4.77 1r5sA4 ASP 42 HB2 -0.22 -0.05 -0.03 -0.04 2.71 2.38 1r5sA4 ASP 42 HB3 -0.55 0.00 0.16 -0.04 2.70 2.27 1r5sA4 ARG 43 H 0.01 0.10 -0.05 -0.55 8.46 7.97 1r5sA4 ARG 43 HA 0.07 0.14 0.43 -0.75 4.34 4.22 1r5sA4 ARG 43 HB2 0.01 -0.05 0.02 -0.04 1.90 1.84 1r5sA4 ARG 43 HB3 0.03 0.13 0.16 -0.04 1.80 2.07 1r5sA4 ARG 43 HG2 0.05 0.18 0.10 -0.04 1.67 1.96 1r5sA4 ARG 43 HG3 -0.01 -0.22 -0.64 -0.04 1.67 0.76 1r5sA4 ARG 43 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1r5sA4 ARG 43 HD3 0.00 -0.10 0.00 -0.04 3.22 3.08 1r5sA4 ASN 44 H 0.04 -0.07 0.03 -0.55 8.53 7.99 1r5sA4 ASN 44 HA 0.02 0.33 0.89 -0.75 4.76 5.25 1r5sA4 ASN 44 HB2 0.01 0.10 0.03 -0.04 2.88 2.98 1r5sA4 ASN 44 HB3 0.01 0.00 -0.05 -0.04 2.79 2.71 1r5sA4 ASN 44 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.87 1r5sA4 ASN 44 HD22 0.02 0.13 -0.07 -0.04 7.74 7.78 1r5sA4 ASN 45 H 0.04 -0.18 0.06 -0.55 8.53 7.90 1r5sA4 ASN 45 HA 0.02 0.25 0.67 -0.75 4.76 4.96 1r5sA4 ASN 45 HB2 0.04 -0.18 0.14 -0.04 2.88 2.84 1r5sA4 ASN 45 HB3 0.02 0.08 0.03 -0.04 2.79 2.89 1r5sA4 ASN 45 HD21 0.02 0.05 -0.03 -0.04 7.03 7.03 1r5sA4 ASN 45 HD22 0.02 0.08 -0.01 -0.04 7.74 7.79 1r5sA4 SER 46 H 0.05 -0.16 -0.02 -0.55 8.46 7.78 1r5sA4 SER 46 HA 0.02 0.20 0.28 -0.75 4.49 4.24 1r5sA4 SER 46 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.93 1r5sA4 SER 46 HB3 0.01 0.30 -0.04 -0.04 3.93 4.15 1r5sA4 SER 47 H 0.06 -0.03 0.08 -0.55 8.46 8.02 1r5sA4 SER 47 HA 0.17 -0.05 0.28 -0.75 4.49 4.14 1r5sA4 SER 47 HB2 0.28 0.06 0.23 -0.04 3.95 4.48 1r5sA4 SER 47 HB3 0.19 -0.02 0.02 -0.04 3.93 4.08 1r5sA4 CYS 48 H -0.09 -0.06 -0.13 -0.55 8.50 7.67 1r5sA4 CYS 48 HA -0.04 0.25 0.55 -0.75 4.58 4.59 1r5sA4 CYS 48 HB2 -0.09 -0.17 0.10 -0.04 2.97 2.76 1r5sA4 CYS 48 HB3 -0.06 0.08 -0.02 -0.04 2.97 2.93 1r5sA4 ARG 49 H -0.23 -0.05 0.03 -0.55 8.46 7.66 1r5sA4 ARG 49 HA -0.28 0.10 0.27 -0.75 4.34 3.68 1r5sA4 ARG 49 HB2 -0.09 -0.00 0.20 -0.04 1.90 1.97 1r5sA4 ARG 49 HB3 -0.08 0.31 0.06 -0.04 1.80 2.05 1r5sA4 ARG 49 HG2 -0.10 -0.03 -0.08 -0.04 1.67 1.43 1r5sA4 ARG 49 HG3 -0.06 0.03 -0.02 -0.04 1.67 1.58 1r5sA4 ARG 49 HD2 -0.09 -0.27 -0.35 -0.04 3.22 2.47 1r5sA4 ARG 49 HD3 -0.06 0.02 -0.12 -0.04 3.22 3.02 1r5sA4 ASN 50 H -0.56 0.04 -0.03 -0.55 8.53 7.43 1r5sA4 ASN 50 HA -0.16 0.21 0.63 -0.75 4.76 4.69 1r5sA4 ASN 50 HB2 -0.08 0.02 0.10 -0.04 2.88 2.87 1r5sA4 ASN 50 HB3 -0.11 0.17 -0.12 -0.04 2.79 2.69 1r5sA4 ASN 50 HD21 -0.05 0.02 0.09 -0.04 7.03 7.05 1r5sA4 ASN 50 HD22 -0.05 0.01 0.07 -0.04 7.74 7.73 1r5sA4 TYR 51 H -0.13 0.27 -0.03 -0.55 8.29 7.85 1r5sA4 TYR 51 HA -0.00 0.09 0.86 -0.75 4.56 4.75 1r5sA4 TYR 51 HB2 -0.00 0.06 0.19 -0.04 3.06 3.27 1r5sA4 TYR 51 HB3 -0.00 0.07 0.07 -0.04 2.98 3.08 1r5sA4 TYR 51 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.13 1r5sA4 TYR 51 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 1r5sA4 ASN 52 H 0.06 0.11 0.10 -0.55 8.53 8.26 1r5sA4 ASN 52 HA 0.05 0.29 0.92 -0.75 4.76 5.27 1r5sA4 ASN 52 HB2 0.02 0.01 0.02 -0.04 2.88 2.89 1r5sA4 ASN 52 HB3 0.02 0.05 -0.11 -0.04 2.79 2.71 1r5sA4 ASN 52 HD21 0.02 -0.03 -0.08 -0.04 7.03 6.90 1r5sA4 ASN 52 HD22 0.01 0.11 -0.03 -0.04 7.74 7.79 1r5sA4 LYS 53 H 0.05 -0.04 0.19 -0.55 8.42 8.07 1r5sA4 LYS 53 HA 0.03 0.03 0.37 -0.75 4.32 4.00 1r5sA4 LYS 53 HB2 0.03 0.04 0.21 -0.04 1.87 2.11 1r5sA4 LYS 53 HB3 0.05 -0.06 0.04 -0.04 1.79 1.78 1r5sA4 LYS 53 HG2 0.04 -0.14 -0.82 -0.04 1.46 0.51 1r5sA4 LYS 53 HG3 0.03 0.15 -0.06 -0.04 1.46 1.53 1r5sA4 LYS 53 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 1r5sA4 LYS 53 HD3 0.02 0.02 -0.08 -0.04 1.68 1.59 1r5sA4 LYS 53 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1r5sA4 LYS 53 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 1r5sA4 GLN 54 H 0.03 -0.15 -0.57 -0.55 8.47 7.22 1r5sA4 GLN 54 HA 0.02 0.24 0.67 -0.75 4.36 4.54 1r5sA4 GLN 54 HB2 0.02 -0.07 -0.02 -0.04 2.15 2.04 1r5sA4 GLN 54 HB3 0.02 -0.15 0.11 -0.04 2.02 1.96 1r5sA4 GLN 54 HG2 0.02 0.09 -0.08 -0.04 2.40 2.39 1r5sA4 GLN 54 HG3 0.02 -0.04 0.00 -0.04 2.39 2.33 1r5sA4 GLN 54 HE21 0.02 0.63 0.05 -0.04 6.97 7.63 1r5sA4 GLN 54 HE22 0.02 -0.07 -0.03 -0.04 7.69 7.57 1r5sA4 ALA 55 H 0.02 0.14 -0.03 -0.55 8.40 7.99 1r5sA4 ALA 55 HA 0.03 0.03 0.41 -0.75 4.34 4.06 1r5sA4 ALA 55 HB3 0.02 0.07 -0.01 -0.04 1.41 1.45 1r5sA4 SER 56 H 0.04 0.08 0.08 -0.55 8.46 8.11 1r5sA4 SER 56 HA 0.02 0.28 0.98 -0.75 4.49 5.02 1r5sA4 SER 56 HB2 0.02 0.02 -0.03 -0.04 3.95 3.93 1r5sA4 SER 56 HB3 0.04 -0.06 0.13 -0.04 3.93 3.99 1r5sA4 GLU 57 H 0.07 0.18 0.19 -0.55 8.60 8.49 1r5sA4 GLU 57 HA 0.15 0.12 0.39 -0.75 4.29 4.20 1r5sA4 GLU 57 HB2 0.30 -0.22 0.19 -0.04 2.09 2.31 1r5sA4 GLU 57 HB3 0.09 0.28 0.00 -0.04 1.99 2.32 1r5sA4 GLU 57 HG2 0.08 -0.05 -0.26 -0.04 2.34 2.07 1r5sA4 GLU 57 HG3 0.13 0.02 -0.19 -0.04 2.34 2.25 1r5sA4 GLN 58 H 0.51 0.14 0.15 -0.55 8.47 8.72 1r5sA4 GLN 58 HA -0.04 -0.07 0.36 -0.75 4.36 3.86 1r5sA4 GLN 58 HB2 0.03 0.29 0.42 -0.04 2.15 2.85 1r5sA4 GLN 58 HB3 -0.04 0.01 0.25 -0.04 2.02 2.20 1r5sA4 GLN 58 HG2 0.09 -0.12 -0.59 -0.04 2.40 1.74 1r5sA4 GLN 58 HG3 0.02 0.07 -0.05 -0.04 2.39 2.39 1r5sA4 GLN 58 HE21 0.18 -0.03 -0.08 -0.04 6.97 7.00 1r5sA4 GLN 58 HE22 0.15 0.02 -0.00 -0.04 7.69 7.82 1r5sA4 ASN 59 H 0.41 0.03 -0.11 -0.55 8.53 8.31 1r5sA4 ASN 59 HA 0.05 0.28 0.80 -0.75 4.76 5.13 1r5sA4 ASN 59 HB2 0.15 -0.01 -0.06 -0.04 2.88 2.92 1r5sA4 ASN 59 HB3 0.09 0.07 0.12 -0.04 2.79 3.03 1r5sA4 ASN 59 HD21 0.09 -0.04 -0.25 -0.04 7.03 6.80 1r5sA4 ASN 59 HD22 0.06 0.01 -0.18 -0.04 7.74 7.59 1r5sA4 TRP 60 H -0.10 -0.17 -0.11 -0.55 7.97 7.04 1r5sA4 TRP 60 HA 0.02 0.33 0.91 -0.75 4.62 5.13 1r5sA4 TRP 60 HB2 0.01 0.08 -0.02 -0.04 3.23 3.26 1r5sA4 TRP 60 HB3 0.01 0.10 -0.07 -0.04 3.23 3.23 1r5sA4 TRP 60 HD1 0.01 -0.24 0.05 -0.04 7.22 7.00 1r5sA4 TRP 60 HE1 0.01 -0.04 0.08 -0.04 10.20 10.21 1r5sA4 TRP 60 HE3 0.00 0.08 -0.12 -0.04 7.59 7.52 1r5sA4 TRP 60 HZ2 0.01 0.05 0.00 -0.04 7.44 7.47 1r5sA4 TRP 60 HZ3 -0.00 -0.13 0.03 -0.04 7.13 6.98 1r5sA4 TRP 60 HH2 0.01 -0.07 0.05 -0.04 7.19 7.14 1r5sA4 ALA 61 H -1.57 -0.08 -0.00 -0.55 8.40 6.20 1r5sA4 ALA 61 HA -0.04 0.18 0.33 -0.75 4.34 4.06 1r5sA4 ALA 61 HB3 -0.21 0.07 0.14 -0.04 1.41 1.36 1r5sA4 ASN 62 H -0.43 0.26 0.02 -0.55 8.53 7.83 1r5sA4 ASN 62 HA -0.49 0.06 0.63 -0.75 4.76 4.21 1r5sA4 ASN 62 HB2 -0.18 0.11 0.20 -0.04 2.88 2.97 1r5sA4 ASN 62 HB3 -0.30 -0.14 0.16 -0.04 2.79 2.46 1r5sA4 ASN 62 HD21 -0.29 0.07 0.01 -0.04 7.03 6.78 1r5sA4 ASN 62 HD22 -0.31 0.05 0.12 -0.04 7.74 7.56 1r5sA4 TYR 63 H 0.02 0.29 -0.47 -0.55 8.29 7.58 1r5sA4 TYR 63 HA -0.12 0.24 0.69 -0.75 4.56 4.62 1r5sA4 TYR 63 HB2 -0.13 -0.12 0.09 -0.04 3.06 2.85 1r5sA4 TYR 63 HB3 -0.09 0.10 -0.01 -0.04 2.98 2.94 1r5sA4 TYR 63 HD2 -0.17 -0.11 -0.19 -0.04 7.15 6.63 1r5sA4 TYR 63 HE2 -0.11 0.02 -0.05 -0.04 6.85 6.67 1r5sA4 SER 64 H 0.01 -0.12 0.15 -0.55 8.46 7.96 1r5sA4 SER 64 HA 0.00 0.18 0.36 -0.75 4.49 4.29 1r5sA4 SER 64 HB2 0.02 0.23 -0.08 -0.04 3.95 4.08 1r5sA4 SER 64 HB3 0.02 -0.07 -0.07 -0.04 3.93 3.77 1r5sA4 ALA 65 H -0.04 0.06 0.18 -0.55 8.40 8.04 1r5sA4 ALA 65 HA 0.21 -0.00 0.42 -0.75 4.34 4.21 1r5sA4 ALA 65 HB3 0.14 0.05 0.02 -0.04 1.41 1.57 1r5sA4 GLU 66 H 0.03 0.03 -0.09 -0.55 8.60 8.01 1r5sA4 GLU 66 HA 0.03 0.23 0.51 -0.75 4.29 4.31 1r5sA4 GLU 66 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.05 1r5sA4 GLU 66 HB3 -0.01 0.09 0.03 -0.04 1.99 2.05 1r5sA4 GLU 66 HG2 0.00 0.12 -0.05 -0.04 2.34 2.37 1r5sA4 GLU 66 HG3 -0.01 -0.19 -0.11 -0.04 2.34 1.99 1r5sA4 GLN 67 H 0.17 0.04 -0.05 -0.55 8.47 8.09 1r5sA4 GLN 67 HA 0.05 0.16 0.41 -0.75 4.36 4.23 1r5sA4 GLN 67 HB2 0.42 -0.05 0.05 -0.04 2.15 2.52 1r5sA4 GLN 67 HB3 0.11 0.10 -0.00 -0.04 2.02 2.19 1r5sA4 GLN 67 HG2 0.22 -0.11 0.08 -0.04 2.40 2.55 1r5sA4 GLN 67 HG3 0.36 0.06 0.00 -0.04 2.39 2.78 1r5sA4 GLN 67 HE21 -0.01 -0.11 -0.03 -0.04 6.97 6.78 1r5sA4 GLN 67 HE22 -0.04 0.10 -0.04 -0.04 7.69 7.68 1r5sA4 ASN 68 H 0.18 0.05 -0.34 -0.55 8.53 7.87 1r5sA4 ASN 68 HA 0.02 0.08 0.35 -0.75 4.76 4.45 1r5sA4 ASN 68 HB2 0.08 0.18 0.10 -0.04 2.88 3.19 1r5sA4 ASN 68 HB3 0.04 0.05 0.04 -0.04 2.79 2.87 1r5sA4 ASN 68 HD21 0.03 0.06 0.02 -0.04 7.03 7.10 1r5sA4 ASN 68 HD22 0.06 -0.02 0.02 -0.04 7.74 7.75 1r5sA4 ARG 69 H 0.05 0.23 -0.34 -0.55 8.46 7.85 1r5sA4 ARG 69 HA 0.01 0.03 0.40 -0.75 4.34 4.02 1r5sA4 ARG 69 HB2 0.02 0.23 0.22 -0.04 1.90 2.33 1r5sA4 ARG 69 HB3 0.01 -0.01 0.02 -0.04 1.80 1.79 1r5sA4 ARG 69 HG2 0.02 -0.03 0.07 -0.04 1.67 1.69 1r5sA4 ARG 69 HG3 0.03 0.08 0.14 -0.04 1.67 1.89 1r5sA4 ARG 69 HD2 0.02 -0.03 0.08 -0.04 3.22 3.25 1r5sA4 ARG 69 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1r5sA4 MET 70 H 0.01 0.49 -0.09 -0.55 8.47 8.32 1r5sA4 MET 70 HA -0.03 0.03 0.33 -0.75 4.52 4.10 1r5sA4 MET 70 HB2 -0.02 0.04 0.14 -0.04 2.15 2.27 1r5sA4 MET 70 HB3 -0.06 0.02 0.03 -0.04 2.03 1.98 1r5sA4 MET 70 HG2 -0.02 0.21 0.06 -0.04 2.63 2.84 1r5sA4 MET 70 HG3 -0.06 -0.04 -0.02 -0.04 2.56 2.39 1r5sA4 MET 70 HE3 -0.13 -0.01 -0.06 -0.04 2.10 1.87 1r5sA4 GLY 71 H -0.01 0.59 -0.36 -0.55 8.43 8.12 1r5sA4 GLY 71 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 1r5sA4 GLY 71 HA3 -0.02 0.03 0.32 -0.51 4.01 3.83 1r5sA4 GLN 72 H -0.01 0.54 -0.05 -0.55 8.47 8.40 1r5sA4 GLN 72 HA -0.01 0.03 0.44 -0.75 4.36 4.06 1r5sA4 GLN 72 HB2 -0.00 0.14 0.27 -0.04 2.15 2.52 1r5sA4 GLN 72 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.97 1r5sA4 GLN 72 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.37 1r5sA4 GLN 72 HG3 -0.00 0.08 0.08 -0.04 2.39 2.51 1r5sA4 GLN 72 HE21 0.01 0.01 -0.08 -0.04 6.97 6.86 1r5sA4 GLN 72 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1r5sA4 ALA 73 H -0.01 0.70 0.08 -0.55 8.40 8.63 1r5sA4 ALA 73 HA -0.00 -0.04 0.33 -0.75 4.34 3.87 1r5sA4 ALA 73 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1r5sA4 GLY 74 H -0.02 0.37 -0.87 -0.55 8.43 7.36 1r5sA4 GLY 74 HA2 -0.04 0.00 0.85 -0.51 4.01 4.31 1r5sA4 GLY 74 HA3 -0.04 0.04 0.27 -0.51 4.01 3.78 1r5sA4 SER 75 H -0.02 0.47 0.14 -0.55 8.46 8.50 1r5sA4 SER 75 HA -0.02 0.05 0.64 -0.75 4.49 4.40 1r5sA4 SER 75 HB2 -0.02 -0.03 0.21 -0.04 3.95 4.07 1r5sA4 SER 75 HB3 -0.02 -0.08 0.08 -0.04 3.93 3.87 1r5sA4 THR 76 H -0.02 0.44 -0.11 -0.55 8.28 8.04 1r5sA4 THR 76 HA -0.01 0.04 0.34 -0.75 4.39 4.00 1r5sA4 THR 76 HB -0.01 -0.01 -0.07 -0.04 4.32 4.19 1r5sA4 THR 76 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 1r5sA4 ILE 77 H -0.04 0.10 -0.47 -0.55 8.25 7.30 1r5sA4 ILE 77 HA -0.05 -0.16 0.33 -0.75 4.18 3.56 1r5sA4 ILE 77 HB -0.02 0.20 -0.02 -0.04 1.89 2.02 1r5sA4 ILE 77 HG12 -0.02 0.18 -0.31 -0.04 1.49 1.29 1r5sA4 ILE 77 HG13 -0.02 -0.04 -0.03 -0.04 1.21 1.08 1r5sA4 ILE 77 HG23 -0.02 -0.04 -0.07 -0.04 0.93 0.76 1r5sA4 ILE 77 HD13 -0.03 -0.03 0.07 -0.04 0.88 0.85 1r5sA4 SER 78 H -0.06 -0.14 0.12 -0.55 8.46 7.84 1r5sA4 SER 78 HA -0.00 0.32 0.86 -0.75 4.49 4.92 1r5sA4 SER 78 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 1r5sA4 SER 78 HB3 0.00 0.10 -0.17 -0.04 3.93 3.81 1r5sA4 ASN 79 H -0.06 -0.20 0.15 -0.55 8.53 7.88 1r5sA4 ASN 79 HA 0.01 0.15 0.36 -0.75 4.76 4.52 1r5sA4 ASN 79 HB2 0.08 0.32 0.06 -0.04 2.88 3.29 1r5sA4 ASN 79 HB3 0.13 -0.17 -0.16 -0.04 2.79 2.55 1r5sA4 ASN 79 HD21 0.05 -0.01 0.02 -0.04 7.03 7.04 1r5sA4 ASN 79 HD22 0.04 0.06 0.11 -0.04 7.74 7.91 1r5sA4 SER 80 H -0.18 -0.12 0.19 -0.55 8.46 7.80 1r5sA4 SER 80 HA -0.13 0.01 0.44 -0.75 4.49 4.05 1r5sA4 SER 80 HB2 -0.02 0.03 0.19 -0.04 3.95 4.11 1r5sA4 SER 80 HB3 -0.03 -0.06 -0.10 -0.04 3.93 3.70 1r5sA4 HIS 81 H -0.55 -0.05 0.07 -0.55 8.41 7.33 1r5sA4 HIS 81 HA 0.03 0.36 0.88 -0.75 4.63 5.14 1r5sA4 HIS 81 HB2 0.03 -0.08 0.18 -0.04 3.26 3.35 1r5sA4 HIS 81 HB3 0.02 0.13 -0.08 -0.04 3.20 3.24 1r5sA4 HIS 81 HD2 0.02 0.08 -0.09 -0.04 6.97 6.94 1r5sA4 HIS 81 HE1 0.03 0.08 -0.06 -0.04 7.75 7.76 1r5sA4 ALA 82 H 0.33 0.20 0.09 -0.55 8.40 8.47 1r5sA4 ALA 82 HA 0.17 0.20 0.53 -0.75 4.34 4.50 1r5sA4 ALA 82 HB3 0.20 0.02 0.10 -0.04 1.41 1.69 1r5sA4 GLN 83 H 0.17 0.15 -0.99 -0.55 8.47 7.24 1r5sA4 GLN 83 HA 0.16 0.09 0.49 -0.75 4.36 4.35 1r5sA4 GLN 83 HB2 -0.02 0.20 0.05 -0.04 2.15 2.34 1r5sA4 GLN 83 HB3 -0.11 -0.08 0.06 -0.04 2.02 1.85 1r5sA4 GLN 83 HG2 -0.26 -0.16 0.05 -0.04 2.40 1.99 1r5sA4 GLN 83 HG3 -0.07 0.15 -0.02 -0.04 2.39 2.41 1r5sA4 GLN 83 HE21 -0.20 -0.16 0.12 -0.04 6.97 6.69 1r5sA4 GLN 83 HE22 -0.68 -0.03 0.08 -0.04 7.69 7.02 1r5sA4 PRO 84 HA -0.07 0.12 0.34 -0.51 4.44 4.33 1r5sA4 PRO 84 HB2 0.16 0.03 -0.08 -0.04 2.28 2.35 1r5sA4 PRO 84 HB3 -0.04 0.05 0.07 -0.04 2.02 2.06 1r5sA4 PRO 84 HG2 0.18 0.09 0.06 -0.04 2.03 2.31 1r5sA4 PRO 84 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 1r5sA4 PRO 84 HD2 0.21 0.00 0.05 -0.04 3.68 3.91 1r5sA4 PRO 84 HD3 0.04 -0.03 0.14 -0.04 3.65 3.76 1r5sA4 PHE 85 H 0.19 0.02 -0.62 -0.55 8.34 7.38 1r5sA4 PHE 85 HA -0.40 0.23 0.85 -0.75 4.62 4.55 1r5sA4 PHE 85 HB2 -1.06 -0.04 0.01 -0.04 3.15 2.02 1r5sA4 PHE 85 HB3 -2.58 0.02 0.03 -0.04 3.06 0.50 1r5sA4 PHE 85 HD2 -0.43 -0.06 -0.11 -0.04 7.28 6.64 1r5sA4 PHE 85 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.27 1r5sA4 PHE 85 HZ -0.01 0.00 -0.04 -0.04 7.32 7.23 1r5sA4 ASP 86 H 0.08 0.29 0.03 -0.55 8.40 8.25 1r5sA4 ASP 86 HA 0.13 -0.00 0.35 -0.75 4.63 4.35 1r5sA4 ASP 86 HB2 0.06 -0.08 0.19 -0.04 2.71 2.85 1r5sA4 ASP 86 HB3 0.04 0.10 0.01 -0.04 2.70 2.82 1r5sA4 PHE 87 H 0.36 0.01 -0.64 -0.55 8.34 7.51 1r5sA4 PHE 87 HA 0.05 0.17 0.88 -0.75 4.62 4.96 1r5sA4 PHE 87 HB2 0.06 -0.01 0.14 -0.04 3.15 3.29 1r5sA4 PHE 87 HB3 0.10 0.16 -0.02 -0.04 3.06 3.26 1r5sA4 PHE 87 HD2 0.10 0.00 -0.10 -0.04 7.28 7.24 1r5sA4 PHE 87 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1r5sA4 PHE 87 HZ -0.58 0.00 -0.01 -0.04 7.32 6.69 1r5sA4 PRO 88 HA 0.05 0.09 0.37 -0.51 4.44 4.44 1r5sA4 PRO 88 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 1r5sA4 PRO 88 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 1r5sA4 PRO 88 HG2 0.05 -0.08 0.06 -0.04 2.03 2.02 1r5sA4 PRO 88 HG3 0.05 0.08 0.00 -0.04 2.03 2.12 1r5sA4 PRO 88 HD2 0.14 0.41 -0.18 -0.04 3.68 4.01 1r5sA4 PRO 88 HD3 0.16 0.02 -0.39 -0.04 3.65 3.40 1r5sA4 ASP 89 H 0.02 0.19 -0.02 -0.55 8.40 8.04 1r5sA4 ASP 89 HA -0.04 0.24 0.79 -0.75 4.63 4.87 1r5sA4 ASP 89 HB2 -0.01 -0.05 0.22 -0.04 2.71 2.83 1r5sA4 ASP 89 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 1r5sA4 ASP 90 H -0.01 0.32 -0.86 -0.55 8.40 7.30 1r5sA4 ASP 90 HA 0.02 0.09 0.70 -0.75 4.63 4.68 1r5sA4 ASP 90 HB2 0.13 0.08 0.11 -0.04 2.71 2.99 1r5sA4 ASP 90 HB3 0.08 0.03 0.09 -0.04 2.70 2.86 1r5sA4 ASN 91 H -0.02 0.14 -0.15 -0.55 8.53 7.96 1r5sA4 ASN 91 HA -0.02 0.18 0.57 -0.75 4.76 4.74 1r5sA4 ASN 91 HB2 -0.05 0.03 -0.01 -0.04 2.88 2.81 1r5sA4 ASN 91 HB3 -0.09 0.20 -0.19 -0.04 2.79 2.66 1r5sA4 ASN 91 HD21 -0.05 0.04 -0.11 -0.04 7.03 6.87 1r5sA4 ASN 91 HD22 -0.05 0.02 -0.03 -0.04 7.74 7.64 1r5sA4 GLN 92 H -0.03 0.18 0.10 -0.55 8.47 8.18 1r5sA4 GLN 92 HA -0.02 0.15 0.43 -0.75 4.36 4.17 1r5sA4 GLN 92 HB2 -0.01 -0.02 0.19 -0.04 2.15 2.26 1r5sA4 GLN 92 HB3 -0.01 0.08 0.04 -0.04 2.02 2.09 1r5sA4 GLN 92 HG2 -0.02 0.06 0.05 -0.04 2.40 2.44 1r5sA4 GLN 92 HG3 -0.03 -0.05 0.10 -0.04 2.39 2.37 1r5sA4 GLN 92 HE21 -0.03 -0.02 0.05 -0.04 6.97 6.93 1r5sA4 GLN 92 HE22 -0.02 0.03 0.03 -0.04 7.69 7.69 1r5sA4 ASN 93 H -0.01 0.14 0.01 -0.55 8.53 8.13 1r5sA4 ASN 93 HA -0.01 0.13 0.38 -0.75 4.76 4.51 1r5sA4 ASN 93 HB2 -0.01 -0.00 0.01 -0.04 2.88 2.83 1r5sA4 ASN 93 HB3 -0.01 0.07 0.02 -0.04 2.79 2.83 1r5sA4 ASN 93 HD21 -0.00 0.02 0.09 -0.04 7.03 7.10 1r5sA4 ASN 93 HD22 -0.00 0.03 0.07 -0.04 7.74 7.80 1r5sA4 ALA 94 H -0.00 -0.06 -0.69 -0.55 8.40 7.10 1r5sA4 ALA 94 HA -0.00 0.09 0.32 -0.75 4.34 3.99 1r5sA4 ALA 94 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 1r5sA4 LYS 95 H -0.00 0.56 -0.04 -0.55 8.42 8.39 1r5sA4 LYS 95 HA 0.01 0.05 0.60 -0.75 4.32 4.23 1r5sA4 LYS 95 HB2 0.00 -0.02 0.09 -0.04 1.87 1.91 1r5sA4 LYS 95 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1r5sA4 LYS 95 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.37 1r5sA4 LYS 95 HG3 -0.01 0.24 0.21 -0.04 1.46 1.86 1r5sA4 LYS 95 HD2 -0.01 -0.11 0.03 -0.04 1.69 1.56 1r5sA4 LYS 95 HD3 -0.00 0.22 -0.13 -0.04 1.68 1.73 1r5sA4 LYS 95 HE2 0.00 -0.06 -0.29 -0.04 2.99 2.60 1r5sA4 LYS 95 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.85 1r5sA4 LYS 96 H -0.00 0.27 -0.48 -0.55 8.42 7.66 1r5sA4 LYS 96 HA -0.00 0.05 0.41 -0.75 4.32 4.02 1r5sA4 LYS 96 HB2 -0.01 0.14 0.10 -0.04 1.87 2.06 1r5sA4 LYS 96 HB3 -0.01 0.10 0.05 -0.04 1.79 1.88 1r5sA4 LYS 96 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.36 1r5sA4 LYS 96 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 1r5sA4 LYS 96 HD2 -0.00 0.03 0.09 -0.04 1.69 1.77 1r5sA4 LYS 96 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.62 1r5sA4 LYS 96 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1r5sA4 LYS 96 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1r5sA4 VAL 97 H 0.00 0.20 -0.64 -0.55 8.24 7.25 1r5sA4 VAL 97 HA 0.01 0.21 0.74 -0.75 4.13 4.34 1r5sA4 VAL 97 HB -0.03 0.08 -0.03 -0.04 2.12 2.10 1r5sA4 VAL 97 HG13 0.00 -0.02 0.01 -0.04 0.97 0.93 1r5sA4 VAL 97 HG23 -0.02 -0.03 -0.27 -0.04 0.95 0.58 1r5sA4 ALA 98 H 0.02 0.15 -0.18 -0.55 8.40 7.84 1r5sA4 ALA 98 HA 0.08 0.05 0.40 -0.75 4.34 4.12 1r5sA4 ALA 98 HB3 0.03 0.06 0.12 -0.04 1.41 1.57 1r5sA4 ALA 99 H 0.02 0.20 -0.48 -0.55 8.40 7.60 1r5sA4 ALA 99 HA 0.02 0.11 0.53 -0.75 4.34 4.24 1r5sA4 ALA 99 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1r5sA4 GLY 100 H 0.04 0.34 -0.41 -0.55 8.43 7.85 1r5sA4 GLY 100 HA2 0.02 0.02 0.34 -0.51 4.01 3.89 1r5sA4 GLY 100 HA3 0.04 0.16 0.41 -0.51 4.01 4.12 1r5sA4 HIS 101 H 0.12 0.42 0.07 -0.55 8.41 8.48 1r5sA4 HIS 101 HA 0.00 0.14 0.62 -0.75 4.63 4.64 1r5sA4 HIS 101 HB2 0.00 0.04 0.06 -0.04 3.26 3.32 1r5sA4 HIS 101 HB3 0.00 0.02 0.03 -0.04 3.20 3.22 1r5sA4 HIS 101 HD2 0.01 -0.00 0.00 -0.04 6.97 6.93 1r5sA4 HIS 101 HE1 0.01 -0.02 0.02 -0.04 7.75 7.71 1r5sA4 GLU 102 H 0.00 -0.05 -0.57 -0.55 8.60 7.44 1r5sA4 GLU 102 HA -0.11 0.23 0.86 -0.75 4.29 4.51 1r5sA4 GLU 102 HB2 -0.01 -0.03 -0.12 -0.04 2.09 1.89 1r5sA4 GLU 102 HB3 -0.02 0.02 0.03 -0.04 1.99 1.97 1r5sA4 GLU 102 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.27 1r5sA4 GLU 102 HG3 0.02 0.10 0.02 -0.04 2.34 2.44 1r5sA4 LEU 103 H -0.02 0.11 -0.20 -0.55 8.37 7.71 1r5sA4 LEU 103 HA -0.02 0.08 0.36 -0.75 4.35 4.02 1r5sA4 LEU 103 HB2 -0.04 0.21 0.32 -0.04 1.64 2.09 1r5sA4 LEU 103 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 1r5sA4 LEU 103 HG -0.09 -0.01 -0.59 -0.04 1.64 0.91 1r5sA4 LEU 103 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.78 1r5sA4 LEU 103 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 1r5sA4 GLN 104 H -0.03 0.74 -0.27 -0.55 8.47 8.36 1r5sA4 GLN 104 HA -0.01 0.22 0.87 -0.75 4.36 4.69 1r5sA4 GLN 104 HB2 -0.01 0.08 0.23 -0.04 2.15 2.40 1r5sA4 GLN 104 HB3 -0.01 -0.18 0.09 -0.04 2.02 1.88 1r5sA4 GLN 104 HG2 -0.02 0.05 -0.02 -0.04 2.40 2.37 1r5sA4 GLN 104 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1r5sA4 GLN 104 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.90 1r5sA4 GLN 104 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65 1r5sA4 PRO 105 HA -0.00 0.15 0.40 -0.51 4.44 4.48 1r5sA4 PRO 105 HB2 0.00 0.07 0.15 -0.04 2.28 2.46 1r5sA4 PRO 105 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 1r5sA4 PRO 105 HG2 -0.00 0.00 -0.02 -0.04 2.03 1.97 1r5sA4 PRO 105 HG3 0.00 0.09 0.01 -0.04 2.03 2.09 1r5sA4 PRO 105 HD2 -0.00 -0.00 0.16 -0.04 3.68 3.79 1r5sA4 PRO 105 HD3 -0.00 0.43 -0.01 -0.04 3.65 4.03 1r5sA4 LEU 106 H -0.00 0.42 -0.59 -0.55 8.37 7.65 1r5sA4 LEU 106 HA -0.00 -0.07 0.23 -0.75 4.35 3.75 1r5sA4 LEU 106 HB2 -0.00 0.25 -0.08 -0.04 1.64 1.77 1r5sA4 LEU 106 HB3 -0.00 0.07 0.12 -0.04 1.64 1.79 1r5sA4 LEU 106 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 1r5sA4 LEU 106 HD13 -0.00 0.04 -0.18 -0.04 0.93 0.75 1r5sA4 LEU 106 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1r5sA4 ALA 107 H -0.00 -0.00 -0.44 -0.55 8.40 7.41 1r5sA4 ALA 107 HA -0.00 0.20 0.38 -0.75 4.34 4.17 1r5sA4 ALA 107 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 1r5sA4 ILE 108 H -0.00 -0.08 -0.18 -0.55 8.25 7.43 1r5sA4 ILE 108 HA -0.00 0.26 0.79 -0.75 4.18 4.47 1r5sA4 ILE 108 HB -0.00 -0.05 0.05 -0.04 1.89 1.84 1r5sA4 ILE 108 HG12 -0.00 0.09 -0.09 -0.04 1.49 1.44 1r5sA4 ILE 108 HG13 -0.00 -0.10 -0.10 -0.04 1.21 0.97 1r5sA4 ILE 108 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1r5sA4 ILE 108 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.83 1r5sA4 VAL 109 H -0.00 -0.04 -0.12 -0.55 8.24 7.53 1r5sA4 VAL 109 HA -0.00 0.06 0.47 -0.75 4.13 3.91 1r5sA4 VAL 109 HB -0.00 0.01 0.09 -0.04 2.12 2.18 1r5sA4 VAL 109 HG13 -0.00 0.03 0.07 -0.04 0.97 1.03 1r5sA4 VAL 109 HG23 -0.00 -0.00 0.00 -0.04 0.95 0.91 1r5sA4 ASP 110 H -0.00 0.65 -0.15 -0.55 8.40 8.35 1r5sA4 ASP 110 HA -0.00 0.18 0.46 -0.75 4.63 4.52 1r5sA4 ASP 110 HB2 -0.00 -0.06 0.08 -0.04 2.71 2.69 1r5sA4 ASP 110 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 1r5sA4 GLN 111 H -0.00 0.13 -0.07 -0.55 8.47 7.98 1r5sA4 GLN 111 HA 0.00 0.13 0.46 -0.75 4.36 4.20 1r5sA4 GLN 111 HB2 0.00 0.04 0.06 -0.04 2.15 2.21 1r5sA4 GLN 111 HB3 0.00 -0.17 0.14 -0.04 2.02 1.94 1r5sA4 GLN 111 HG2 0.00 0.10 0.12 -0.04 2.40 2.58 1r5sA4 GLN 111 HG3 0.00 -0.04 -0.68 -0.04 2.39 1.63 1r5sA4 GLN 111 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1r5sA4 GLN 111 HE22 0.00 0.00 -0.05 -0.04 7.69 7.60 1r5sA4 ARG 112 H 0.00 0.15 -0.05 -0.55 8.46 8.01 1r5sA4 ARG 112 HA -0.00 0.06 0.33 -0.75 4.34 3.97 1r5sA4 ARG 112 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 1r5sA4 ARG 112 HB3 0.00 0.05 -0.04 -0.04 1.80 1.77 1r5sA4 ARG 112 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 1r5sA4 ARG 112 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 1r5sA4 ARG 112 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1r5sA4 ARG 112 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 1r5sA4 PRO 113 HA 0.00 0.08 0.33 -0.51 4.44 4.34 1r5sA4 PRO 113 HB2 0.00 -0.20 0.01 -0.04 2.28 2.05 1r5sA4 PRO 113 HB3 0.00 0.10 -0.03 -0.04 2.02 2.05 1r5sA4 PRO 113 HG2 0.00 0.07 0.03 -0.04 2.03 2.09 1r5sA4 PRO 113 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 1r5sA4 PRO 113 HD2 0.00 -0.09 -0.33 -0.04 3.68 3.22 1r5sA4 PRO 113 HD3 0.00 0.11 0.04 -0.04 3.65 3.75 1r5sA4 SER 114 H 0.00 0.31 -0.26 -0.55 8.46 7.96 1r5sA4 SER 114 HA 0.00 0.05 0.36 -0.75 4.49 4.15 1r5sA4 SER 114 HB2 0.00 0.09 -0.09 -0.04 3.95 3.91 1r5sA4 SER 114 HB3 0.00 0.23 0.42 -0.04 3.93 4.54 1r5sA4 SER 115 H 0.00 0.14 -1.10 -0.55 8.46 6.95 1r5sA4 SER 115 HA 0.00 0.24 0.80 -0.75 4.49 4.77 1r5sA4 SER 115 HB2 0.00 0.06 -0.04 -0.04 3.95 3.93 1r5sA4 SER 115 HB3 0.00 0.02 -0.08 -0.04 3.93 3.83 1r5sA4 ARG 116 H 0.00 0.05 -0.35 -0.55 8.46 7.61 1r5sA4 ARG 116 HA 0.00 0.02 0.33 -0.75 4.34 3.94 1r5sA4 ARG 116 HB2 0.00 0.08 -0.14 -0.04 1.90 1.80 1r5sA4 ARG 116 HB3 0.00 0.11 0.08 -0.04 1.80 1.95 1r5sA4 ARG 116 HG2 0.00 0.11 -0.05 -0.04 1.67 1.68 1r5sA4 ARG 116 HG3 0.00 -0.16 -0.15 -0.04 1.67 1.32 1r5sA4 ARG 116 HD2 0.00 -0.08 0.04 -0.04 3.22 3.15 1r5sA4 ARG 116 HD3 0.00 0.11 0.02 -0.04 3.22 3.31 1r5sA4 ALA 117 H 0.00 0.31 0.31 -0.55 8.40 8.47 1r5sA4 ALA 117 HA 0.00 0.05 0.35 -0.75 4.34 4.00 1r5sA4 ALA 117 HB3 0.00 0.00 -0.19 -0.04 1.41 1.18 1r5sA4 SER 118 H 0.00 -0.11 -1.21 -0.55 8.46 6.60 1r5sA4 SER 118 HA 0.00 0.23 0.77 -0.75 4.49 4.75 1r5sA4 SER 118 HB2 0.00 0.17 0.05 -0.04 3.95 4.13 1r5sA4 SER 118 HB3 0.00 -0.02 0.16 -0.04 3.93 4.03 1r5sA4 SER 119 H 0.00 0.17 0.10 -0.55 8.46 8.18 1r5sA4 SER 119 HA 0.00 0.04 0.31 -0.75 4.49 4.09 1r5sA4 SER 119 HB2 0.00 -0.04 -0.14 -0.04 3.95 3.73 1r5sA4 SER 119 HB3 0.00 0.32 -0.10 -0.04 3.93 4.11 1r5sA4 ARG 120 H 0.00 -0.10 -1.13 -0.55 8.46 6.68 1r5sA4 ARG 120 HA 0.00 0.20 0.77 -0.75 4.34 4.57 1r5sA4 ARG 120 HB2 0.00 -0.05 0.00 -0.04 1.90 1.82 1r5sA4 ARG 120 HB3 0.00 0.04 -0.01 -0.04 1.80 1.79 1r5sA4 ARG 120 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 1r5sA4 ARG 120 HG3 0.00 0.32 -0.05 -0.04 1.67 1.91 1r5sA4 ARG 120 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1r5sA4 ARG 120 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1r5sA4 ALA 121 H 0.00 -0.07 -0.04 -0.55 8.40 7.74 1r5sA4 ALA 121 HA 0.00 0.13 0.31 -0.75 4.34 4.02 1r5sA4 ALA 121 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1r5sA4 SER 122 H 0.00 -0.04 -0.22 -0.55 8.46 7.66 1r5sA4 SER 122 HA 0.00 0.11 0.35 -0.75 4.49 4.20 1r5sA4 SER 122 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 1r5sA4 SER 122 HB3 0.00 -0.06 -0.07 -0.04 3.93 3.76 1r5sA4 SER 123 H 0.00 -0.09 -0.65 -0.55 8.46 7.17 1r5sA4 SER 123 HA 0.00 0.02 0.26 -0.75 4.49 4.02 1r5sA4 SER 123 HB2 0.00 0.17 -0.09 -0.04 3.95 3.99 1r5sA4 SER 123 HB3 0.00 0.20 0.00 -0.04 3.93 4.09 1r5sA4 ARG 124 H 0.00 0.11 -0.24 -0.55 8.46 7.77 1r5sA4 ARG 124 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 1r5sA4 ARG 124 HB2 -0.00 -0.29 -0.04 -0.04 1.90 1.53 1r5sA4 ARG 124 HB3 -0.00 0.39 -0.04 -0.04 1.80 2.11 1r5sA4 ARG 124 HG2 0.00 0.06 -0.64 -0.04 1.67 1.05 1r5sA4 ARG 124 HG3 0.00 -0.04 -0.08 -0.04 1.67 1.51 1r5sA4 ARG 124 HD2 -0.00 -0.08 -0.08 -0.04 3.22 3.02 1r5sA4 ARG 124 HD3 -0.00 0.13 -0.11 -0.04 3.22 3.20 1r5sA4 PRO 125 HA 0.00 0.10 0.41 -0.51 4.44 4.45 1r5sA4 PRO 125 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 1r5sA4 PRO 125 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 1r5sA4 PRO 125 HG2 0.00 0.08 0.00 -0.04 2.03 2.07 1r5sA4 PRO 125 HG3 0.00 0.11 0.04 -0.04 2.03 2.14 1r5sA4 PRO 125 HD2 -0.00 -0.14 0.13 -0.04 3.68 3.63 1r5sA4 PRO 125 HD3 0.00 0.24 0.08 -0.04 3.65 3.93 1r5sA4 ARG 126 H -0.00 -0.10 -0.19 -0.55 8.46 7.62 1r5sA4 ARG 126 HA -0.00 0.14 0.35 -0.75 4.34 4.08 1r5sA4 ARG 126 HB2 -0.00 0.29 0.03 -0.04 1.90 2.17 1r5sA4 ARG 126 HB3 -0.00 -0.03 -0.09 -0.04 1.80 1.64 1r5sA4 ARG 126 HG2 -0.00 -0.04 -0.19 -0.04 1.67 1.39 1r5sA4 ARG 126 HG3 -0.00 0.02 0.08 -0.04 1.67 1.73 1r5sA4 ARG 126 HD2 -0.00 0.04 0.00 -0.04 3.22 3.22 1r5sA4 ARG 126 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1r5sA4 PRO 127 HA -0.00 0.23 0.51 -0.51 4.44 4.67 1r5sA4 PRO 127 HB2 -0.00 -0.05 0.19 -0.04 2.28 2.38 1r5sA4 PRO 127 HB3 -0.00 0.12 0.10 -0.04 2.02 2.20 1r5sA4 PRO 127 HG2 -0.00 0.09 0.06 -0.04 2.03 2.14 1r5sA4 PRO 127 HG3 -0.00 0.12 0.02 -0.04 2.03 2.14 1r5sA4 PRO 127 HD2 -0.00 -0.07 0.07 -0.04 3.68 3.64 1r5sA4 PRO 127 HD3 -0.00 0.23 0.07 -0.04 3.65 3.91 1r5sA4 ASP 128 H -0.00 0.40 -0.67 -0.55 8.40 7.59 1r5sA4 ASP 128 HA -0.00 0.13 0.23 -0.75 4.63 4.24 1r5sA4 ASP 128 HB2 -0.00 0.01 -0.09 -0.04 2.71 2.59 1r5sA4 ASP 128 HB3 -0.00 -0.06 -0.13 -0.04 2.70 2.47 1r5sA4 ASP 129 H -0.00 -0.08 -0.13 -0.55 8.40 7.64 1r5sA4 ASP 129 HA -0.00 -0.04 0.27 -0.75 4.63 4.10 1r5sA4 ASP 129 HB2 -0.00 0.30 -0.02 -0.04 2.71 2.95 1r5sA4 ASP 129 HB3 -0.00 0.24 0.13 -0.04 2.70 3.03 1r5sA4 LEU 130 H -0.00 -0.08 -0.62 -0.55 8.37 7.13 1r5sA4 LEU 130 HA -0.00 -0.03 0.29 -0.75 4.35 3.85 1r5sA4 LEU 130 HB2 -0.00 0.32 0.06 -0.04 1.64 1.98 1r5sA4 LEU 130 HB3 -0.00 -0.01 0.15 -0.04 1.64 1.73 1r5sA4 LEU 130 HG -0.00 -0.16 -0.32 -0.04 1.64 1.12 1r5sA4 LEU 130 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 1r5sA4 LEU 130 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1r5sA4 GLU 131 H -0.00 0.29 -0.93 -0.55 8.60 7.41 1r5sA4 GLU 131 HA -0.00 0.11 0.76 -0.75 4.29 4.40 1r5sA4 GLU 131 HB2 -0.00 -0.07 0.18 -0.04 2.09 2.16 1r5sA4 GLU 131 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 1r5sA4 GLU 131 HG2 -0.00 0.25 0.10 -0.04 2.34 2.65 1r5sA4 GLU 131 HG3 -0.00 0.12 -0.06 -0.04 2.34 2.35 1r5sA4 ILE 132 H -0.00 0.05 -0.62 -0.55 8.25 7.13 1r5sA4 ILE 132 HA -0.00 -0.00 0.09 -0.75 4.18 3.51 1r5sA4 ILE 132 HB -0.00 0.28 0.10 -0.04 1.89 2.22 1r5sA4 ILE 132 HG12 -0.00 -0.03 -0.08 -0.04 1.49 1.33 1r5sA4 ILE 132 HG13 -0.00 0.00 -0.42 -0.04 1.21 0.75 1r5sA4 ILE 132 HG23 -0.00 -0.02 0.02 -0.04 0.93 0.88 1r5sA4 ILE 132 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77