============================================================================= 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 -33.547 -0.478 2.845 -99.200 -91.000 TYR 17 0.840 -38.937 -6.084 4.472 -99.200 -91.000 PHE 18 1.000 -36.385 -0.594 -2.540 -99.200 -91.000 TYR 36 0.840 -16.036 23.341 -10.673 -99.200 -91.000 TYR 51 0.840 -14.411 9.505 12.001 -99.200 -91.000 TRP 60 1.040 0.674 -0.979 0.152 -99.200 -91.000 TRP6 60 1.020 1.765 -3.067 0.118 -99.200 -91.000 TYR 63 0.840 7.031 -2.653 -5.284 -99.200 -91.000 HIS 81 0.900 4.326 -14.369 20.146 -99.200 -91.000 PHE 85 1.000 9.377 -10.232 21.934 -99.200 -91.000 PHE 87 1.000 9.645 -3.472 20.703 -99.200 -91.000 HIS 101 0.900 7.099 4.318 2.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5sA1 GLY 1 HA2 -0.00 -0.00 0.18 -0.51 4.01 3.68 1r5sA1 GLY 1 HA3 -0.00 -0.04 0.10 -0.51 4.01 3.56 1r5sA1 PRO 2 HA -0.00 0.12 0.39 -0.51 4.44 4.44 1r5sA1 PRO 2 HB2 -0.01 -0.00 0.17 -0.04 2.28 2.39 1r5sA1 PRO 2 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1r5sA1 PRO 2 HG2 -0.00 -0.02 0.02 -0.04 2.03 1.99 1r5sA1 PRO 2 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1r5sA1 PRO 2 HD2 -0.00 0.08 0.08 -0.04 3.68 3.80 1r5sA1 PRO 2 HD3 -0.00 0.12 0.11 -0.04 3.65 3.84 1r5sA1 LEU 3 H -0.00 0.75 0.08 -0.55 8.37 8.65 1r5sA1 LEU 3 HA -0.00 -0.09 0.26 -0.75 4.35 3.76 1r5sA1 LEU 3 HB2 -0.00 -0.03 0.02 -0.04 1.64 1.59 1r5sA1 LEU 3 HB3 -0.00 0.07 0.10 -0.04 1.64 1.77 1r5sA1 LEU 3 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 1r5sA1 LEU 3 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1r5sA1 LEU 3 HD23 -0.00 0.03 0.13 -0.04 0.89 1.01 1r5sA1 GLY 4 H -0.00 0.03 0.03 -0.55 8.43 7.94 1r5sA1 GLY 4 HA2 -0.00 0.09 0.49 -0.51 4.01 4.08 1r5sA1 GLY 4 HA3 -0.00 0.06 0.37 -0.51 4.01 3.93 1r5sA1 SER 5 H -0.00 0.22 0.05 -0.55 8.46 8.18 1r5sA1 SER 5 HA -0.00 0.28 0.93 -0.75 4.49 4.95 1r5sA1 SER 5 HB2 -0.00 -0.07 0.12 -0.04 3.95 3.95 1r5sA1 SER 5 HB3 -0.00 0.10 -0.04 -0.04 3.93 3.94 1r5sA1 PRO 6 HA -0.00 0.11 0.47 -0.51 4.44 4.51 1r5sA1 PRO 6 HB2 -0.00 0.06 0.22 -0.04 2.28 2.52 1r5sA1 PRO 6 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1r5sA1 PRO 6 HG2 -0.00 0.06 0.00 -0.04 2.03 2.05 1r5sA1 PRO 6 HG3 -0.00 0.05 0.01 -0.04 2.03 2.05 1r5sA1 PRO 6 HD2 -0.00 0.18 0.05 -0.04 3.68 3.87 1r5sA1 PRO 6 HD3 -0.00 0.03 -0.28 -0.04 3.65 3.36 1r5sA1 SER 7 H -0.00 0.40 -0.40 -0.55 8.46 7.91 1r5sA1 SER 7 HA -0.00 0.27 0.80 -0.75 4.49 4.81 1r5sA1 SER 7 HB2 -0.00 0.10 -0.17 -0.04 3.95 3.84 1r5sA1 SER 7 HB3 -0.00 -0.03 -0.07 -0.04 3.93 3.79 1r5sA1 LYS 8 H -0.00 0.20 0.16 -0.55 8.42 8.23 1r5sA1 LYS 8 HA -0.00 0.10 0.32 -0.75 4.32 3.98 1r5sA1 LYS 8 HB2 0.00 0.10 -0.19 -0.04 1.87 1.74 1r5sA1 LYS 8 HB3 0.01 -0.04 0.22 -0.04 1.79 1.93 1r5sA1 LYS 8 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 1r5sA1 LYS 8 HG3 0.00 0.04 0.04 -0.04 1.46 1.51 1r5sA1 LYS 8 HD2 0.00 0.06 -0.08 -0.04 1.69 1.63 1r5sA1 LYS 8 HD3 0.00 -0.11 -0.10 -0.04 1.68 1.43 1r5sA1 LYS 8 HE2 0.00 -0.01 -0.62 -0.04 2.99 2.32 1r5sA1 LYS 8 HE3 0.00 0.04 -0.14 -0.04 2.99 2.85 1r5sA1 ASP 9 H 0.00 -0.03 -0.45 -0.55 8.40 7.38 1r5sA1 ASP 9 HA 0.00 -0.03 0.17 -0.75 4.63 4.02 1r5sA1 ASP 9 HB2 0.01 0.27 -0.33 -0.04 2.71 2.62 1r5sA1 ASP 9 HB3 0.01 0.05 0.08 -0.04 2.70 2.80 1r5sA1 CYS 10 H 0.00 0.41 -0.50 -0.55 8.50 7.86 1r5sA1 CYS 10 HA 0.00 -0.04 0.35 -0.75 4.58 4.14 1r5sA1 CYS 10 HB2 0.00 -0.09 -0.06 -0.04 2.97 2.78 1r5sA1 CYS 10 HB3 0.00 0.18 -0.04 -0.04 2.97 3.07 1r5sA1 GLY 11 H 0.00 -0.01 0.07 -0.55 8.43 7.94 1r5sA1 GLY 11 HA2 -0.00 -0.08 0.28 -0.51 4.01 3.69 1r5sA1 GLY 11 HA3 0.00 0.24 0.85 -0.51 4.01 4.59 1r5sA1 SER 12 H 0.01 -0.12 -0.02 -0.55 8.46 7.79 1r5sA1 SER 12 HA 0.02 -0.06 0.35 -0.75 4.49 4.05 1r5sA1 SER 12 HB2 0.03 0.31 -0.16 -0.04 3.95 4.09 1r5sA1 SER 12 HB3 0.07 -0.12 -0.05 -0.04 3.93 3.78 1r5sA1 PRO 13 HA 0.02 0.05 0.26 -0.51 4.44 4.26 1r5sA1 PRO 13 HB2 0.10 -0.20 0.06 -0.04 2.28 2.19 1r5sA1 PRO 13 HB3 -0.08 0.04 0.02 -0.04 2.02 1.96 1r5sA1 PRO 13 HG2 -0.07 0.03 0.02 -0.04 2.03 1.97 1r5sA1 PRO 13 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 1r5sA1 PRO 13 HD2 0.07 0.08 0.09 -0.04 3.68 3.88 1r5sA1 PRO 13 HD3 0.02 0.07 0.13 -0.04 3.65 3.83 1r5sA1 LYS 14 H 0.26 -0.08 -0.23 -0.55 8.42 7.81 1r5sA1 LYS 14 HA 0.12 0.29 0.63 -0.75 4.32 4.60 1r5sA1 LYS 14 HB2 0.40 -0.23 0.03 -0.04 1.87 2.04 1r5sA1 LYS 14 HB3 0.15 0.02 -0.00 -0.04 1.79 1.92 1r5sA1 LYS 14 HG2 0.18 -0.03 -0.64 -0.04 1.46 0.92 1r5sA1 LYS 14 HG3 0.20 -0.07 -0.08 -0.04 1.46 1.47 1r5sA1 LYS 14 HD2 0.09 -0.09 0.06 -0.04 1.69 1.71 1r5sA1 LYS 14 HD3 0.09 0.29 0.32 -0.04 1.68 2.34 1r5sA1 LYS 14 HE2 0.06 0.05 0.03 -0.04 2.99 3.09 1r5sA1 LYS 14 HE3 0.07 -0.10 0.00 -0.04 2.99 2.92 1r5sA1 TYR 15 H 0.38 -0.07 0.08 -0.55 8.29 8.12 1r5sA1 TYR 15 HA 0.05 0.35 0.97 -0.75 4.56 5.18 1r5sA1 TYR 15 HB2 -0.04 0.10 -0.03 -0.04 3.06 3.04 1r5sA1 TYR 15 HB3 -0.14 -0.27 0.21 -0.04 2.98 2.74 1r5sA1 TYR 15 HD2 0.07 -0.05 -0.20 -0.04 7.15 6.93 1r5sA1 TYR 15 HE2 0.01 0.01 -0.03 -0.04 6.85 6.81 1r5sA1 ALA 16 H 0.35 -0.05 0.20 -0.55 8.40 8.36 1r5sA1 ALA 16 HA 0.29 0.14 0.40 -0.75 4.34 4.42 1r5sA1 ALA 16 HB3 0.38 0.04 -0.08 -0.04 1.41 1.71 1r5sA1 TYR 17 H 0.14 0.07 0.20 -0.55 8.29 8.15 1r5sA1 TYR 17 HA -0.02 0.04 0.37 -0.75 4.56 4.19 1r5sA1 TYR 17 HB2 0.06 0.26 0.01 -0.04 3.06 3.35 1r5sA1 TYR 17 HB3 0.01 0.04 0.21 -0.04 2.98 3.20 1r5sA1 TYR 17 HD2 0.06 -0.04 -0.18 -0.04 7.15 6.94 1r5sA1 TYR 17 HE2 0.05 -0.07 0.01 -0.04 6.85 6.79 1r5sA1 PHE 18 H 0.54 0.01 -0.37 -0.55 8.34 7.97 1r5sA1 PHE 18 HA 0.07 0.17 0.33 -0.75 4.62 4.44 1r5sA1 PHE 18 HB2 0.05 0.01 0.01 -0.04 3.15 3.18 1r5sA1 PHE 18 HB3 0.09 0.05 -0.02 -0.04 3.06 3.14 1r5sA1 PHE 18 HD2 0.07 -0.15 -0.13 -0.04 7.28 7.03 1r5sA1 PHE 18 HE2 -0.09 -0.04 -0.07 -0.04 7.38 7.13 1r5sA1 PHE 18 HZ -0.03 0.09 -0.05 -0.04 7.32 7.28 1r5sA1 ASN 19 H -0.58 -0.08 -0.58 -0.55 8.53 6.75 1r5sA1 ASN 19 HA -0.40 -0.00 0.29 -0.75 4.76 3.89 1r5sA1 ASN 19 HB2 -0.10 0.22 0.17 -0.04 2.88 3.13 1r5sA1 ASN 19 HB3 -0.14 -0.01 0.04 -0.04 2.79 2.65 1r5sA1 ASN 19 HD21 -0.07 -0.01 -0.01 -0.04 7.03 6.90 1r5sA1 ASN 19 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 1r5sA1 GLY 20 H -0.12 0.58 0.21 -0.55 8.43 8.54 1r5sA1 GLY 20 HA2 -0.02 0.03 0.52 -0.51 4.01 4.03 1r5sA1 GLY 20 HA3 -0.05 0.05 0.33 -0.51 4.01 3.83 1r5sA1 CYS 21 H 0.42 0.17 0.02 -0.55 8.50 8.56 1r5sA1 CYS 21 HA 0.11 0.26 0.80 -0.75 4.58 4.99 1r5sA1 CYS 21 HB2 0.14 -0.03 0.07 -0.04 2.97 3.11 1r5sA1 CYS 21 HB3 0.09 0.05 0.17 -0.04 2.97 3.24 1r5sA1 SER 22 H 0.10 0.07 -0.39 -0.55 8.46 7.69 1r5sA1 SER 22 HA 0.05 0.03 0.19 -0.75 4.49 4.01 1r5sA1 SER 22 HB2 0.03 -0.01 -0.10 -0.04 3.95 3.83 1r5sA1 SER 22 HB3 0.04 0.16 -0.12 -0.04 3.93 3.97 1r5sA1 SER 23 H 0.10 -0.13 -0.65 -0.55 8.46 7.23 1r5sA1 SER 23 HA 0.02 0.17 0.47 -0.75 4.49 4.39 1r5sA1 SER 23 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 1r5sA1 SER 23 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.83 1r5sA1 PRO 24 HA 0.02 0.06 0.27 -0.51 4.44 4.28 1r5sA1 PRO 24 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.22 1r5sA1 PRO 24 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1r5sA1 PRO 24 HG2 0.01 0.01 0.09 -0.04 2.03 2.09 1r5sA1 PRO 24 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1r5sA1 PRO 24 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 1r5sA1 PRO 24 HD3 0.02 0.47 0.43 -0.04 3.65 4.52 1r5sA1 THR 25 H 0.00 -0.02 -0.79 -0.55 8.28 6.92 1r5sA1 THR 25 HA -0.00 -0.02 0.27 -0.75 4.39 3.89 1r5sA1 THR 25 HB -0.02 0.08 -0.00 -0.04 4.32 4.33 1r5sA1 THR 25 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 1r5sA1 ALA 26 H 0.01 0.39 0.49 -0.55 8.40 8.75 1r5sA1 ALA 26 HA 0.03 0.07 0.57 -0.75 4.34 4.26 1r5sA1 ALA 26 HB3 0.02 -0.02 0.09 -0.04 1.41 1.45 1r5sA1 PRO 27 HA 0.02 0.06 0.28 -0.51 4.44 4.29 1r5sA1 PRO 27 HB2 0.01 0.04 -0.08 -0.04 2.28 2.21 1r5sA1 PRO 27 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 1r5sA1 PRO 27 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1r5sA1 PRO 27 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1r5sA1 PRO 27 HD2 0.01 0.06 0.08 -0.04 3.68 3.79 1r5sA1 PRO 27 HD3 0.01 0.12 0.23 -0.04 3.65 3.98 1r5sA1 LEU 28 H 0.01 -0.08 0.06 -0.55 8.37 7.81 1r5sA1 LEU 28 HA 0.00 0.29 0.85 -0.75 4.35 4.74 1r5sA1 LEU 28 HB2 0.01 -0.10 0.09 -0.04 1.64 1.60 1r5sA1 LEU 28 HB3 -0.00 0.03 0.01 -0.04 1.64 1.64 1r5sA1 LEU 28 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 1r5sA1 LEU 28 HD13 0.04 0.11 -0.02 -0.04 0.93 1.01 1r5sA1 LEU 28 HD23 0.02 0.04 -0.22 -0.04 0.89 0.70 1r5sA1 SER 29 H 0.00 -0.03 0.10 -0.55 8.46 7.98 1r5sA1 SER 29 HA -0.00 0.07 0.40 -0.75 4.49 4.20 1r5sA1 SER 29 HB2 -0.01 0.28 0.12 -0.04 3.95 4.30 1r5sA1 SER 29 HB3 -0.01 -0.01 -0.08 -0.04 3.93 3.80 1r5sA1 PRO 30 HA 0.00 0.17 0.49 -0.51 4.44 4.59 1r5sA1 PRO 30 HB2 0.01 0.02 0.22 -0.04 2.28 2.49 1r5sA1 PRO 30 HB3 0.00 0.08 0.16 -0.04 2.02 2.21 1r5sA1 PRO 30 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 1r5sA1 PRO 30 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 1r5sA1 PRO 30 HD2 0.00 -0.01 0.13 -0.04 3.68 3.76 1r5sA1 PRO 30 HD3 -0.00 0.18 0.11 -0.04 3.65 3.90 1r5sA1 MET 31 H 0.01 0.43 -0.67 -0.55 8.47 7.68 1r5sA1 MET 31 HA 0.01 0.06 0.46 -0.75 4.52 4.30 1r5sA1 MET 31 HB2 0.01 -0.12 -0.01 -0.04 2.15 1.98 1r5sA1 MET 31 HB3 0.01 0.08 -0.03 -0.04 2.03 2.04 1r5sA1 MET 31 HG2 0.01 0.07 -0.25 -0.04 2.63 2.42 1r5sA1 MET 31 HG3 0.01 -0.03 0.05 -0.04 2.56 2.55 1r5sA1 MET 31 HE3 0.01 0.00 -0.10 -0.04 2.10 1.97 1r5sA1 SER 32 H 0.01 0.08 0.09 -0.55 8.46 8.10 1r5sA1 SER 32 HA 0.01 0.22 0.83 -0.75 4.49 4.80 1r5sA1 SER 32 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 1r5sA1 SER 32 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1r5sA1 PRO 33 HA 0.02 0.04 0.30 -0.51 4.44 4.30 1r5sA1 PRO 33 HB2 0.03 0.06 -0.04 -0.04 2.28 2.29 1r5sA1 PRO 33 HB3 0.02 -0.00 0.05 -0.04 2.02 2.05 1r5sA1 PRO 33 HG2 0.02 -0.01 -0.07 -0.04 2.03 1.93 1r5sA1 PRO 33 HG3 0.01 0.04 0.01 -0.04 2.03 2.06 1r5sA1 PRO 33 HD2 0.01 0.11 0.28 -0.04 3.68 4.03 1r5sA1 PRO 33 HD3 0.01 0.21 -0.13 -0.04 3.65 3.70 1r5sA1 PRO 34 HA 0.06 0.04 0.33 -0.51 4.44 4.35 1r5sA1 PRO 34 HB2 0.09 0.00 0.16 -0.04 2.28 2.49 1r5sA1 PRO 34 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 1r5sA1 PRO 34 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 1r5sA1 PRO 34 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1r5sA1 PRO 34 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 1r5sA1 PRO 34 HD3 0.02 0.12 0.15 -0.04 3.65 3.91 1r5sA1 GLY 35 H 0.07 0.28 0.31 -0.55 8.43 8.54 1r5sA1 GLY 35 HA2 0.06 0.11 0.75 -0.51 4.01 4.42 1r5sA1 GLY 35 HA3 0.03 0.03 0.35 -0.51 4.01 3.91 1r5sA1 TYR 36 H 0.09 0.31 0.02 -0.55 8.29 8.15 1r5sA1 TYR 36 HA 0.00 0.17 0.90 -0.75 4.56 4.88 1r5sA1 TYR 36 HB2 0.00 0.01 0.07 -0.04 3.06 3.10 1r5sA1 TYR 36 HB3 0.00 0.01 -0.08 -0.04 2.98 2.87 1r5sA1 TYR 36 HD2 0.00 0.05 0.03 -0.04 7.15 7.20 1r5sA1 TYR 36 HE2 0.00 0.02 0.04 -0.04 6.85 6.87 1r5sA1 LYS 37 H -0.01 0.15 -0.14 -0.55 8.42 7.86 1r5sA1 LYS 37 HA -0.06 0.08 0.33 -0.75 4.32 3.92 1r5sA1 LYS 37 HB2 -0.11 0.02 -0.10 -0.04 1.87 1.63 1r5sA1 LYS 37 HB3 -0.29 0.26 -0.07 -0.04 1.79 1.64 1r5sA1 LYS 37 HG2 -0.08 0.08 -0.38 -0.04 1.46 1.03 1r5sA1 LYS 37 HG3 -0.15 0.06 -0.21 -0.04 1.46 1.11 1r5sA1 LYS 37 HD2 -0.34 0.06 -0.40 -0.04 1.69 0.97 1r5sA1 LYS 37 HD3 -0.10 -0.21 -0.37 -0.04 1.68 0.96 1r5sA1 LYS 37 HE2 -0.10 0.06 -0.11 -0.04 2.99 2.80 1r5sA1 LYS 37 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.82 1r5sA1 LEU 38 H -0.04 0.09 -0.06 -0.55 8.37 7.82 1r5sA1 LEU 38 HA -0.01 0.07 0.36 -0.75 4.35 4.01 1r5sA1 LEU 38 HB2 0.00 0.01 -0.07 -0.04 1.64 1.54 1r5sA1 LEU 38 HB3 -0.01 0.09 0.09 -0.04 1.64 1.77 1r5sA1 LEU 38 HG -0.00 0.00 -0.13 -0.04 1.64 1.47 1r5sA1 LEU 38 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 1r5sA1 LEU 38 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 1r5sA1 VAL 39 H -0.01 0.29 0.37 -0.55 8.24 8.34 1r5sA1 VAL 39 HA -0.02 0.31 0.65 -0.75 4.13 4.32 1r5sA1 VAL 39 HB -0.01 -0.11 0.06 -0.04 2.12 2.02 1r5sA1 VAL 39 HG13 -0.01 -0.01 -0.42 -0.04 0.97 0.49 1r5sA1 VAL 39 HG23 -0.00 0.09 -0.30 -0.04 0.95 0.69 1r5sA1 THR 40 H -0.01 0.09 0.16 -0.55 8.28 7.97 1r5sA1 THR 40 HA -0.01 0.02 0.34 -0.75 4.39 3.99 1r5sA1 THR 40 HB -0.01 -0.02 0.22 -0.04 4.32 4.46 1r5sA1 THR 40 HG23 -0.02 -0.00 0.05 -0.04 1.22 1.21 1r5sA1 GLY 41 H -0.01 -0.01 -0.71 -0.55 8.43 7.16 1r5sA1 GLY 41 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.76 1r5sA1 GLY 41 HA3 -0.01 0.21 0.90 -0.51 4.01 4.60 1r5sA1 ASP 42 H -0.01 0.29 -0.13 -0.55 8.40 8.00 1r5sA1 ASP 42 HA -0.01 0.02 0.55 -0.75 4.63 4.44 1r5sA1 ASP 42 HB2 -0.01 0.03 0.09 -0.04 2.71 2.79 1r5sA1 ASP 42 HB3 -0.02 0.11 0.14 -0.04 2.70 2.90 1r5sA1 ARG 43 H -0.00 0.22 0.22 -0.55 8.46 8.34 1r5sA1 ARG 43 HA -0.01 0.15 0.33 -0.75 4.34 4.06 1r5sA1 ARG 43 HB2 -0.00 -0.17 0.08 -0.04 1.90 1.77 1r5sA1 ARG 43 HB3 0.00 -0.01 -0.05 -0.04 1.80 1.70 1r5sA1 ARG 43 HG2 -0.00 0.04 0.01 -0.04 1.67 1.67 1r5sA1 ARG 43 HG3 -0.00 0.07 0.13 -0.04 1.67 1.83 1r5sA1 ARG 43 HD2 0.00 -0.09 0.07 -0.04 3.22 3.16 1r5sA1 ARG 43 HD3 0.00 0.19 -0.16 -0.04 3.22 3.20 1r5sA1 ASN 44 H -0.01 0.01 -0.71 -0.55 8.53 7.27 1r5sA1 ASN 44 HA -0.01 0.05 0.28 -0.75 4.76 4.32 1r5sA1 ASN 44 HB2 -0.01 0.10 0.40 -0.04 2.88 3.33 1r5sA1 ASN 44 HB3 -0.02 -0.03 0.04 -0.04 2.79 2.74 1r5sA1 ASN 44 HD21 -0.01 0.06 0.03 -0.04 7.03 7.07 1r5sA1 ASN 44 HD22 -0.02 0.20 -0.06 -0.04 7.74 7.82 1r5sA1 ASN 45 H -0.00 0.42 -0.63 -0.55 8.53 7.77 1r5sA1 ASN 45 HA 0.00 0.27 0.81 -0.75 4.76 5.10 1r5sA1 ASN 45 HB2 0.01 -0.01 0.13 -0.04 2.88 2.98 1r5sA1 ASN 45 HB3 0.01 0.11 -0.06 -0.04 2.79 2.81 1r5sA1 ASN 45 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1r5sA1 ASN 45 HD22 0.01 0.05 0.03 -0.04 7.74 7.78 1r5sA1 SER 46 H 0.00 -0.01 -0.27 -0.55 8.46 7.64 1r5sA1 SER 46 HA 0.00 0.01 0.28 -0.75 4.49 4.03 1r5sA1 SER 46 HB2 0.01 0.21 0.30 -0.04 3.95 4.42 1r5sA1 SER 46 HB3 0.00 0.02 0.06 -0.04 3.93 3.96 1r5sA1 SER 47 H 0.01 0.01 -0.85 -0.55 8.46 7.08 1r5sA1 SER 47 HA 0.01 -0.00 0.22 -0.75 4.49 3.96 1r5sA1 SER 47 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 1r5sA1 SER 47 HB3 0.01 -0.00 -0.07 -0.04 3.93 3.82 1r5sA1 CYS 48 H 0.02 -0.00 -0.09 -0.55 8.50 7.87 1r5sA1 CYS 48 HA -0.01 0.17 0.66 -0.75 4.58 4.65 1r5sA1 CYS 48 HB2 0.01 -0.05 -0.06 -0.04 2.97 2.83 1r5sA1 CYS 48 HB3 -0.01 -0.01 -0.01 -0.04 2.97 2.91 1r5sA1 ARG 49 H 0.03 0.14 0.05 -0.55 8.46 8.13 1r5sA1 ARG 49 HA 0.04 0.18 0.88 -0.75 4.34 4.69 1r5sA1 ARG 49 HB2 0.07 0.03 0.20 -0.04 1.90 2.16 1r5sA1 ARG 49 HB3 0.18 0.05 0.16 -0.04 1.80 2.15 1r5sA1 ARG 49 HG2 0.06 0.03 0.02 -0.04 1.67 1.74 1r5sA1 ARG 49 HG3 0.05 0.04 -0.03 -0.04 1.67 1.69 1r5sA1 ARG 49 HD2 0.01 -0.19 -0.44 -0.04 3.22 2.56 1r5sA1 ARG 49 HD3 0.03 0.04 -0.01 -0.04 3.22 3.23 1r5sA1 ASN 50 H 0.06 0.13 -0.22 -0.55 8.53 7.96 1r5sA1 ASN 50 HA 0.14 0.27 0.91 -0.75 4.76 5.33 1r5sA1 ASN 50 HB2 0.05 -0.05 -0.13 -0.04 2.88 2.71 1r5sA1 ASN 50 HB3 0.07 0.11 -0.04 -0.04 2.79 2.89 1r5sA1 ASN 50 HD21 0.03 -0.04 -0.08 -0.04 7.03 6.91 1r5sA1 ASN 50 HD22 0.05 0.12 0.02 -0.04 7.74 7.89 1r5sA1 TYR 51 H 0.05 -0.07 0.05 -0.55 8.29 7.77 1r5sA1 TYR 51 HA 0.00 -0.08 0.40 -0.75 4.56 4.12 1r5sA1 TYR 51 HB2 0.00 0.29 -0.00 -0.04 3.06 3.31 1r5sA1 TYR 51 HB3 0.00 0.00 -0.00 -0.04 2.98 2.94 1r5sA1 TYR 51 HD2 0.00 -0.09 -0.34 -0.04 7.15 6.68 1r5sA1 TYR 51 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1r5sA1 ASN 52 H 0.02 -0.01 0.12 -0.55 8.53 8.11 1r5sA1 ASN 52 HA 0.05 0.32 0.81 -0.75 4.76 5.19 1r5sA1 ASN 52 HB2 0.03 0.01 -0.01 -0.04 2.88 2.86 1r5sA1 ASN 52 HB3 0.03 0.04 -0.05 -0.04 2.79 2.77 1r5sA1 ASN 52 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 1r5sA1 ASN 52 HD22 0.01 0.08 0.04 -0.04 7.74 7.82 1r5sA1 LYS 53 H 0.01 -0.02 0.14 -0.55 8.42 8.00 1r5sA1 LYS 53 HA 0.01 0.02 0.33 -0.75 4.32 3.93 1r5sA1 LYS 53 HB2 0.03 0.02 0.18 -0.04 1.87 2.06 1r5sA1 LYS 53 HB3 0.04 -0.04 0.00 -0.04 1.79 1.75 1r5sA1 LYS 53 HG2 0.07 -0.09 -0.90 -0.04 1.46 0.50 1r5sA1 LYS 53 HG3 0.04 0.16 -0.10 -0.04 1.46 1.52 1r5sA1 LYS 53 HD2 0.05 0.04 -0.10 -0.04 1.69 1.64 1r5sA1 LYS 53 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1r5sA1 LYS 53 HE2 0.08 -0.04 -0.05 -0.04 2.99 2.94 1r5sA1 LYS 53 HE3 0.14 -0.00 -0.13 -0.04 2.99 2.95 1r5sA1 GLN 54 H 0.02 -0.03 -0.44 -0.55 8.47 7.47 1r5sA1 GLN 54 HA 0.02 0.23 0.76 -0.75 4.36 4.62 1r5sA1 GLN 54 HB2 0.02 -0.14 0.12 -0.04 2.15 2.12 1r5sA1 GLN 54 HB3 0.03 0.22 -0.10 -0.04 2.02 2.12 1r5sA1 GLN 54 HG2 0.03 -0.07 -0.18 -0.04 2.40 2.14 1r5sA1 GLN 54 HG3 0.02 -0.07 -0.26 -0.04 2.39 2.04 1r5sA1 GLN 54 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.81 1r5sA1 GLN 54 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1r5sA1 ALA 55 H 0.03 0.22 0.05 -0.55 8.40 8.14 1r5sA1 ALA 55 HA 0.03 0.06 0.38 -0.75 4.34 4.06 1r5sA1 ALA 55 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1r5sA1 SER 56 H 0.03 0.76 0.14 -0.55 8.46 8.84 1r5sA1 SER 56 HA 0.02 0.05 0.28 -0.75 4.49 4.08 1r5sA1 SER 56 HB2 0.03 -0.02 -0.23 -0.04 3.95 3.69 1r5sA1 SER 56 HB3 0.06 0.11 0.48 -0.04 3.93 4.54 1r5sA1 GLU 57 H 0.11 0.31 -0.49 -0.55 8.60 7.98 1r5sA1 GLU 57 HA 0.16 0.01 0.35 -0.75 4.29 4.05 1r5sA1 GLU 57 HB2 -0.04 -0.07 0.07 -0.04 2.09 2.01 1r5sA1 GLU 57 HB3 -0.04 0.31 0.15 -0.04 1.99 2.37 1r5sA1 GLU 57 HG2 0.10 -0.04 -0.34 -0.04 2.34 2.02 1r5sA1 GLU 57 HG3 0.42 -0.04 0.10 -0.04 2.34 2.77 1r5sA1 GLN 58 H 0.18 0.21 0.01 -0.55 8.47 8.32 1r5sA1 GLN 58 HA 0.02 0.16 0.88 -0.75 4.36 4.67 1r5sA1 GLN 58 HB2 0.05 0.01 0.05 -0.04 2.15 2.22 1r5sA1 GLN 58 HB3 -0.01 0.04 0.22 -0.04 2.02 2.22 1r5sA1 GLN 58 HG2 0.02 0.04 -0.00 -0.04 2.40 2.42 1r5sA1 GLN 58 HG3 0.02 0.04 0.01 -0.04 2.39 2.41 1r5sA1 GLN 58 HE21 0.14 0.04 -0.11 -0.04 6.97 7.00 1r5sA1 GLN 58 HE22 0.13 -0.01 -0.10 -0.04 7.69 7.67 1r5sA1 ASN 59 H 0.39 0.12 -0.08 -0.55 8.53 8.41 1r5sA1 ASN 59 HA 0.04 0.27 0.87 -0.75 4.76 5.19 1r5sA1 ASN 59 HB2 0.09 0.09 0.17 -0.04 2.88 3.20 1r5sA1 ASN 59 HB3 0.08 0.00 -0.05 -0.04 2.79 2.78 1r5sA1 ASN 59 HD21 0.09 -0.02 -0.06 -0.04 7.03 7.00 1r5sA1 ASN 59 HD22 0.09 0.07 -0.03 -0.04 7.74 7.82 1r5sA1 TRP 60 H -0.02 -0.13 -0.13 -0.55 7.97 7.14 1r5sA1 TRP 60 HA 0.04 0.32 0.90 -0.75 4.62 5.12 1r5sA1 TRP 60 HB2 -0.00 0.10 -0.04 -0.04 3.23 3.24 1r5sA1 TRP 60 HB3 -0.00 0.04 -0.12 -0.04 3.23 3.10 1r5sA1 TRP 60 HD1 -0.01 -0.37 -0.24 -0.04 7.22 6.55 1r5sA1 TRP 60 HE1 -0.01 0.68 0.01 -0.04 10.20 10.84 1r5sA1 TRP 60 HE3 0.05 0.12 -0.26 -0.04 7.59 7.46 1r5sA1 TRP 60 HZ2 0.00 0.04 -0.01 -0.04 7.44 7.43 1r5sA1 TRP 60 HZ3 0.07 0.01 -0.08 -0.04 7.13 7.10 1r5sA1 TRP 60 HH2 0.03 -0.04 -0.02 -0.04 7.19 7.11 1r5sA1 ALA 61 H -0.90 -0.17 -0.06 -0.55 8.40 6.73 1r5sA1 ALA 61 HA -0.68 -0.07 0.37 -0.75 4.34 3.21 1r5sA1 ALA 61 HB3 -0.52 0.07 0.02 -0.04 1.41 0.94 1r5sA1 ASN 62 H -0.88 0.14 0.12 -0.55 8.53 7.36 1r5sA1 ASN 62 HA -0.43 0.26 0.54 -0.75 4.76 4.38 1r5sA1 ASN 62 HB2 -0.06 -0.09 0.15 -0.04 2.88 2.84 1r5sA1 ASN 62 HB3 -0.82 0.11 0.08 -0.04 2.79 2.12 1r5sA1 ASN 62 HD21 -0.35 0.07 0.06 -0.04 7.03 6.77 1r5sA1 ASN 62 HD22 -0.20 0.07 0.03 -0.04 7.74 7.60 1r5sA1 TYR 63 H -0.47 0.06 -0.27 -0.55 8.29 7.07 1r5sA1 TYR 63 HA -0.10 0.08 0.27 -0.75 4.56 4.06 1r5sA1 TYR 63 HB2 -0.04 0.07 0.08 -0.04 3.06 3.13 1r5sA1 TYR 63 HB3 -0.04 0.02 -0.00 -0.04 2.98 2.92 1r5sA1 TYR 63 HD2 -0.04 -0.07 -0.38 -0.04 7.15 6.61 1r5sA1 TYR 63 HE2 0.04 0.03 -0.01 -0.04 6.85 6.87 1r5sA1 SER 64 H 0.02 0.25 -1.37 -0.55 8.46 6.82 1r5sA1 SER 64 HA 0.01 -0.05 0.26 -0.75 4.49 3.96 1r5sA1 SER 64 HB2 -0.00 0.34 0.27 -0.04 3.95 4.52 1r5sA1 SER 64 HB3 -0.01 -0.01 0.20 -0.04 3.93 4.07 1r5sA1 ALA 65 H 0.07 0.19 0.07 -0.55 8.40 8.18 1r5sA1 ALA 65 HA 0.02 0.11 0.55 -0.75 4.34 4.26 1r5sA1 ALA 65 HB3 0.02 0.06 -0.01 -0.04 1.41 1.44 1r5sA1 GLU 66 H 0.06 0.03 0.20 -0.55 8.60 8.34 1r5sA1 GLU 66 HA 0.02 0.27 0.95 -0.75 4.29 4.78 1r5sA1 GLU 66 HB2 0.13 0.01 0.10 -0.04 2.09 2.28 1r5sA1 GLU 66 HB3 0.08 0.01 0.12 -0.04 1.99 2.16 1r5sA1 GLU 66 HG2 0.07 -0.03 -0.08 -0.04 2.34 2.25 1r5sA1 GLU 66 HG3 0.13 0.09 0.00 -0.04 2.34 2.52 1r5sA1 GLN 67 H 0.05 0.04 0.06 -0.55 8.47 8.08 1r5sA1 GLN 67 HA 0.04 0.12 0.39 -0.75 4.36 4.16 1r5sA1 GLN 67 HB2 0.03 0.01 0.05 -0.04 2.15 2.19 1r5sA1 GLN 67 HB3 0.03 0.09 -0.00 -0.04 2.02 2.10 1r5sA1 GLN 67 HG2 0.05 -0.14 0.07 -0.04 2.40 2.33 1r5sA1 GLN 67 HG3 0.03 0.10 0.01 -0.04 2.39 2.49 1r5sA1 GLN 67 HE21 0.04 0.04 -0.00 -0.04 6.97 7.00 1r5sA1 GLN 67 HE22 0.06 0.05 -0.01 -0.04 7.69 7.75 1r5sA1 ASN 68 H 0.02 0.12 -0.28 -0.55 8.53 7.84 1r5sA1 ASN 68 HA 0.01 0.11 0.35 -0.75 4.76 4.47 1r5sA1 ASN 68 HB2 0.01 0.03 -0.01 -0.04 2.88 2.86 1r5sA1 ASN 68 HB3 0.00 0.06 -0.01 -0.04 2.79 2.81 1r5sA1 ASN 68 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 1r5sA1 ASN 68 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1r5sA1 ARG 69 H 0.01 0.10 -0.43 -0.55 8.46 7.59 1r5sA1 ARG 69 HA 0.00 0.05 0.42 -0.75 4.34 4.06 1r5sA1 ARG 69 HB2 0.02 0.18 0.22 -0.04 1.90 2.28 1r5sA1 ARG 69 HB3 0.01 -0.02 0.01 -0.04 1.80 1.75 1r5sA1 ARG 69 HG2 -0.01 0.06 0.06 -0.04 1.67 1.74 1r5sA1 ARG 69 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 1r5sA1 ARG 69 HD2 0.00 -0.16 -0.07 -0.04 3.22 2.96 1r5sA1 ARG 69 HD3 0.00 0.06 0.11 -0.04 3.22 3.35 1r5sA1 MET 70 H 0.02 0.58 -0.05 -0.55 8.47 8.47 1r5sA1 MET 70 HA 0.01 -0.01 0.40 -0.75 4.52 4.16 1r5sA1 MET 70 HB2 0.02 0.08 0.13 -0.04 2.15 2.35 1r5sA1 MET 70 HB3 0.01 -0.01 0.05 -0.04 2.03 2.04 1r5sA1 MET 70 HG2 0.04 0.21 -0.02 -0.04 2.63 2.82 1r5sA1 MET 70 HG3 0.05 -0.04 -0.05 -0.04 2.56 2.49 1r5sA1 MET 70 HE3 0.01 -0.03 -0.14 -0.04 2.10 1.90 1r5sA1 GLY 71 H 0.01 0.53 -0.36 -0.55 8.43 8.06 1r5sA1 GLY 71 HA2 0.00 0.02 0.38 -0.51 4.01 3.90 1r5sA1 GLY 71 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 1r5sA1 GLN 72 H 0.00 0.49 -0.10 -0.55 8.47 8.31 1r5sA1 GLN 72 HA -0.00 0.05 0.41 -0.75 4.36 4.07 1r5sA1 GLN 72 HB2 0.00 0.10 0.27 -0.04 2.15 2.48 1r5sA1 GLN 72 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 1r5sA1 GLN 72 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.38 1r5sA1 GLN 72 HG3 0.00 0.12 0.09 -0.04 2.39 2.56 1r5sA1 GLN 72 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1r5sA1 GLN 72 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1r5sA1 ALA 73 H -0.00 0.63 0.07 -0.55 8.40 8.55 1r5sA1 ALA 73 HA -0.01 -0.03 0.34 -0.75 4.34 3.89 1r5sA1 ALA 73 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1r5sA1 GLY 74 H -0.01 0.53 -0.40 -0.55 8.43 8.00 1r5sA1 GLY 74 HA2 -0.03 -0.02 0.60 -0.51 4.01 4.05 1r5sA1 GLY 74 HA3 -0.02 0.06 0.31 -0.51 4.01 3.85 1r5sA1 SER 75 H -0.01 0.49 -0.05 -0.55 8.46 8.35 1r5sA1 SER 75 HA -0.01 -0.02 0.45 -0.75 4.49 4.16 1r5sA1 SER 75 HB2 -0.00 0.05 0.15 -0.04 3.95 4.10 1r5sA1 SER 75 HB3 -0.00 -0.00 0.21 -0.04 3.93 4.09 1r5sA1 THR 76 H -0.01 0.43 -0.41 -0.55 8.28 7.74 1r5sA1 THR 76 HA -0.00 0.00 0.38 -0.75 4.39 4.01 1r5sA1 THR 76 HB -0.00 -0.04 -0.02 -0.04 4.32 4.21 1r5sA1 THR 76 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1r5sA1 ILE 77 H -0.02 0.24 -0.43 -0.55 8.25 7.49 1r5sA1 ILE 77 HA -0.03 -0.09 0.35 -0.75 4.18 3.66 1r5sA1 ILE 77 HB -0.01 0.22 0.08 -0.04 1.89 2.14 1r5sA1 ILE 77 HG12 -0.01 0.29 -0.35 -0.04 1.49 1.37 1r5sA1 ILE 77 HG13 -0.01 -0.07 -0.05 -0.04 1.21 1.04 1r5sA1 ILE 77 HG23 -0.01 -0.05 -0.07 -0.04 0.93 0.76 1r5sA1 ILE 77 HD13 -0.02 0.03 0.05 -0.04 0.88 0.90 1r5sA1 SER 78 H -0.06 -0.03 0.06 -0.55 8.46 7.89 1r5sA1 SER 78 HA -0.02 0.12 0.43 -0.75 4.49 4.27 1r5sA1 SER 78 HB2 -0.01 0.35 -0.08 -0.04 3.95 4.17 1r5sA1 SER 78 HB3 -0.02 -0.08 -0.16 -0.04 3.93 3.62 1r5sA1 ASN 79 H -0.10 0.16 0.08 -0.55 8.53 8.12 1r5sA1 ASN 79 HA -0.40 0.19 0.99 -0.75 4.76 4.78 1r5sA1 ASN 79 HB2 -0.13 0.03 0.01 -0.04 2.88 2.75 1r5sA1 ASN 79 HB3 -0.14 0.09 0.23 -0.04 2.79 2.94 1r5sA1 ASN 79 HD21 -0.18 0.01 0.06 -0.04 7.03 6.87 1r5sA1 ASN 79 HD22 -0.27 -0.03 0.13 -0.04 7.74 7.54 1r5sA1 SER 80 H -0.42 0.28 -0.12 -0.55 8.46 7.66 1r5sA1 SER 80 HA -0.15 0.24 0.80 -0.75 4.49 4.64 1r5sA1 SER 80 HB2 -0.04 0.07 0.18 -0.04 3.95 4.12 1r5sA1 SER 80 HB3 -0.07 -0.01 0.03 -0.04 3.93 3.83 1r5sA1 HIS 81 H -0.37 0.14 -0.50 -0.55 8.41 7.13 1r5sA1 HIS 81 HA -0.07 0.16 0.38 -0.75 4.63 4.34 1r5sA1 HIS 81 HB2 -0.09 -0.04 0.04 -0.04 3.26 3.13 1r5sA1 HIS 81 HB3 -0.06 0.29 0.19 -0.04 3.20 3.57 1r5sA1 HIS 81 HD2 -0.05 0.15 -0.16 -0.04 6.97 6.86 1r5sA1 HIS 81 HE1 -0.30 0.02 0.05 -0.04 7.75 7.47 1r5sA1 ALA 82 H -0.42 0.04 0.04 -0.55 8.40 7.51 1r5sA1 ALA 82 HA -0.26 -0.13 0.30 -0.75 4.34 3.50 1r5sA1 ALA 82 HB3 -0.15 0.05 -0.02 -0.04 1.41 1.24 1r5sA1 GLN 83 H 0.09 -0.10 -0.65 -0.55 8.47 7.27 1r5sA1 GLN 83 HA -0.08 0.24 0.66 -0.75 4.36 4.43 1r5sA1 GLN 83 HB2 -0.09 -0.05 0.01 -0.04 2.15 1.97 1r5sA1 GLN 83 HB3 -0.05 0.02 -0.02 -0.04 2.02 1.92 1r5sA1 GLN 83 HG2 -0.03 0.07 -0.05 -0.04 2.40 2.35 1r5sA1 GLN 83 HG3 0.02 -0.04 -0.09 -0.04 2.39 2.23 1r5sA1 GLN 83 HE21 0.03 -0.04 0.07 -0.04 6.97 6.99 1r5sA1 GLN 83 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.66 1r5sA1 PRO 84 HA 0.02 0.13 0.37 -0.51 4.44 4.45 1r5sA1 PRO 84 HB2 0.13 -0.04 -0.02 -0.04 2.28 2.32 1r5sA1 PRO 84 HB3 0.13 0.08 0.08 -0.04 2.02 2.27 1r5sA1 PRO 84 HG2 -0.34 0.03 0.05 -0.04 2.03 1.73 1r5sA1 PRO 84 HG3 -0.21 0.11 0.05 -0.04 2.03 1.94 1r5sA1 PRO 84 HD2 -0.17 -0.08 0.06 -0.04 3.68 3.45 1r5sA1 PRO 84 HD3 -0.21 0.10 0.11 -0.04 3.65 3.61 1r5sA1 PHE 85 H -0.46 -0.07 -0.49 -0.55 8.34 6.77 1r5sA1 PHE 85 HA -0.35 0.25 0.47 -0.75 4.62 4.23 1r5sA1 PHE 85 HB2 -0.00 -0.09 -0.02 -0.04 3.15 2.99 1r5sA1 PHE 85 HB3 0.11 0.20 -0.00 -0.04 3.06 3.33 1r5sA1 PHE 85 HD2 0.05 -0.04 -0.23 -0.04 7.28 7.01 1r5sA1 PHE 85 HE2 0.05 0.04 -0.00 -0.04 7.38 7.43 1r5sA1 PHE 85 HZ 0.08 0.07 0.01 -0.04 7.32 7.44 1r5sA1 ASP 86 H -0.90 0.05 0.06 -0.55 8.40 7.06 1r5sA1 ASP 86 HA -0.23 -0.09 0.32 -0.75 4.63 3.87 1r5sA1 ASP 86 HB2 -0.25 -0.04 -0.02 -0.04 2.71 2.37 1r5sA1 ASP 86 HB3 -0.27 0.36 0.15 -0.04 2.70 2.89 1r5sA1 PHE 87 H 0.31 -0.04 -0.27 -0.55 8.34 7.78 1r5sA1 PHE 87 HA 0.07 0.24 0.50 -0.75 4.62 4.67 1r5sA1 PHE 87 HB2 0.16 -0.05 0.03 -0.04 3.15 3.25 1r5sA1 PHE 87 HB3 0.07 0.02 -0.06 -0.04 3.06 3.04 1r5sA1 PHE 87 HD2 0.09 -0.03 -0.04 -0.04 7.28 7.26 1r5sA1 PHE 87 HE2 0.06 0.01 -0.01 -0.04 7.38 7.41 1r5sA1 PHE 87 HZ 0.05 0.01 -0.01 -0.04 7.32 7.32 1r5sA1 PRO 88 HA 0.12 0.12 0.35 -0.51 4.44 4.52 1r5sA1 PRO 88 HB2 0.14 0.02 -0.06 -0.04 2.28 2.34 1r5sA1 PRO 88 HB3 0.11 0.08 0.06 -0.04 2.02 2.23 1r5sA1 PRO 88 HG2 0.39 0.05 0.04 -0.04 2.03 2.48 1r5sA1 PRO 88 HG3 0.17 0.10 0.04 -0.04 2.03 2.31 1r5sA1 PRO 88 HD2 0.43 -0.04 0.06 -0.04 3.68 4.09 1r5sA1 PRO 88 HD3 0.54 0.12 0.14 -0.04 3.65 4.41 1r5sA1 ASP 89 H 0.08 0.08 -0.57 -0.55 8.40 7.44 1r5sA1 ASP 89 HA 0.02 0.07 0.64 -0.75 4.63 4.61 1r5sA1 ASP 89 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.64 1r5sA1 ASP 89 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 1r5sA1 ASP 90 H 0.05 0.37 -0.65 -0.55 8.40 7.62 1r5sA1 ASP 90 HA 0.01 0.05 0.54 -0.75 4.63 4.47 1r5sA1 ASP 90 HB2 0.04 0.19 -0.15 -0.04 2.71 2.74 1r5sA1 ASP 90 HB3 0.10 0.17 0.08 -0.04 2.70 3.00 1r5sA1 ASN 91 H 0.02 -0.05 0.08 -0.55 8.53 8.03 1r5sA1 ASN 91 HA 0.02 0.30 0.91 -0.75 4.76 5.24 1r5sA1 ASN 91 HB2 0.02 0.04 0.04 -0.04 2.88 2.94 1r5sA1 ASN 91 HB3 0.03 0.12 -0.05 -0.04 2.79 2.85 1r5sA1 ASN 91 HD21 0.02 0.03 -0.04 -0.04 7.03 6.99 1r5sA1 ASN 91 HD22 0.02 0.02 0.04 -0.04 7.74 7.77 1r5sA1 GLN 92 H 0.01 0.09 0.18 -0.55 8.47 8.20 1r5sA1 GLN 92 HA 0.01 0.20 0.56 -0.75 4.36 4.37 1r5sA1 GLN 92 HB2 0.00 -0.10 0.23 -0.04 2.15 2.24 1r5sA1 GLN 92 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 1r5sA1 GLN 92 HG2 0.01 0.07 0.05 -0.04 2.40 2.49 1r5sA1 GLN 92 HG3 0.01 -0.03 0.13 -0.04 2.39 2.46 1r5sA1 GLN 92 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1r5sA1 GLN 92 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1r5sA1 ASN 93 H -0.00 0.15 0.05 -0.55 8.53 8.19 1r5sA1 ASN 93 HA -0.00 0.09 0.31 -0.75 4.76 4.40 1r5sA1 ASN 93 HB2 -0.02 0.07 0.02 -0.04 2.88 2.91 1r5sA1 ASN 93 HB3 -0.01 0.01 0.08 -0.04 2.79 2.82 1r5sA1 ASN 93 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1r5sA1 ASN 93 HD22 -0.02 0.32 -0.12 -0.04 7.74 7.88 1r5sA1 ALA 94 H -0.00 -0.12 -1.10 -0.55 8.40 6.62 1r5sA1 ALA 94 HA -0.02 0.17 0.55 -0.75 4.34 4.29 1r5sA1 ALA 94 HB3 0.00 -0.00 -0.25 -0.04 1.41 1.13 1r5sA1 LYS 95 H 0.01 0.35 -0.14 -0.55 8.42 8.09 1r5sA1 LYS 95 HA 0.02 0.09 0.74 -0.75 4.32 4.41 1r5sA1 LYS 95 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 1r5sA1 LYS 95 HB3 0.01 0.14 0.22 -0.04 1.79 2.12 1r5sA1 LYS 95 HG2 0.01 0.11 0.53 -0.04 1.46 2.07 1r5sA1 LYS 95 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1r5sA1 LYS 95 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1r5sA1 LYS 95 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 1r5sA1 LYS 95 HE2 0.01 -0.14 0.05 -0.04 2.99 2.87 1r5sA1 LYS 95 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1r5sA1 LYS 96 H 0.01 0.60 0.07 -0.55 8.42 8.55 1r5sA1 LYS 96 HA -0.00 0.08 0.35 -0.75 4.32 3.99 1r5sA1 LYS 96 HB2 0.00 0.02 -0.00 -0.04 1.87 1.84 1r5sA1 LYS 96 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 1r5sA1 LYS 96 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1r5sA1 LYS 96 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1r5sA1 LYS 96 HD2 0.00 -0.02 0.11 -0.04 1.69 1.74 1r5sA1 LYS 96 HD3 0.00 -0.08 -0.31 -0.04 1.68 1.26 1r5sA1 LYS 96 HE2 -0.00 0.05 -0.00 -0.04 2.99 2.99 1r5sA1 LYS 96 HE3 0.00 -0.09 0.02 -0.04 2.99 2.88 1r5sA1 VAL 97 H 0.02 0.01 -1.03 -0.55 8.24 6.69 1r5sA1 VAL 97 HA 0.06 0.21 0.72 -0.75 4.13 4.36 1r5sA1 VAL 97 HB 0.01 0.09 -0.05 -0.04 2.12 2.13 1r5sA1 VAL 97 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.91 1r5sA1 VAL 97 HG23 0.05 0.07 -0.13 -0.04 0.95 0.89 1r5sA1 ALA 98 H 0.04 0.16 -0.11 -0.55 8.40 7.94 1r5sA1 ALA 98 HA 0.10 0.02 0.42 -0.75 4.34 4.12 1r5sA1 ALA 98 HB3 0.04 0.04 0.19 -0.04 1.41 1.64 1r5sA1 ALA 99 H 0.04 0.38 -0.39 -0.55 8.40 7.88 1r5sA1 ALA 99 HA 0.04 0.08 0.57 -0.75 4.34 4.27 1r5sA1 ALA 99 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1r5sA1 GLY 100 H 0.08 0.33 -0.34 -0.55 8.43 7.95 1r5sA1 GLY 100 HA2 0.06 0.31 0.16 -0.51 4.01 4.03 1r5sA1 GLY 100 HA3 0.09 0.11 0.40 -0.51 4.01 4.10 1r5sA1 HIS 101 H 0.18 0.49 0.07 -0.55 8.41 8.59 1r5sA1 HIS 101 HA 0.09 0.13 0.45 -0.75 4.63 4.54 1r5sA1 HIS 101 HB2 0.10 0.04 0.03 -0.04 3.26 3.39 1r5sA1 HIS 101 HB3 0.05 -0.01 0.00 -0.04 3.20 3.21 1r5sA1 HIS 101 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.90 1r5sA1 HIS 101 HE1 0.08 -0.01 0.03 -0.04 7.75 7.81 1r5sA1 GLU 102 H 0.05 -0.02 -0.52 -0.55 8.60 7.56 1r5sA1 GLU 102 HA -0.08 0.13 0.57 -0.75 4.29 4.16 1r5sA1 GLU 102 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 1r5sA1 GLU 102 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.98 1r5sA1 GLU 102 HG2 0.02 -0.01 0.04 -0.04 2.34 2.34 1r5sA1 GLU 102 HG3 0.04 0.15 0.15 -0.04 2.34 2.64 1r5sA1 LEU 103 H 0.00 0.12 -0.26 -0.55 8.37 7.70 1r5sA1 LEU 103 HA -0.02 0.09 0.36 -0.75 4.35 4.02 1r5sA1 LEU 103 HB2 -0.01 0.21 -0.19 -0.04 1.64 1.61 1r5sA1 LEU 103 HB3 0.00 -0.08 -0.07 -0.04 1.64 1.45 1r5sA1 LEU 103 HG -0.00 -0.04 -0.02 -0.04 1.64 1.53 1r5sA1 LEU 103 HD13 0.00 -0.01 -0.22 -0.04 0.93 0.67 1r5sA1 LEU 103 HD23 -0.01 0.02 0.10 -0.04 0.89 0.95 1r5sA1 GLN 104 H 0.02 0.10 0.10 -0.55 8.47 8.14 1r5sA1 GLN 104 HA 0.04 0.23 0.91 -0.75 4.36 4.78 1r5sA1 GLN 104 HB2 0.03 0.08 0.03 -0.04 2.15 2.24 1r5sA1 GLN 104 HB3 0.02 0.02 -0.14 -0.04 2.02 1.87 1r5sA1 GLN 104 HG2 0.02 0.01 -0.19 -0.04 2.40 2.20 1r5sA1 GLN 104 HG3 0.02 0.01 -0.12 -0.04 2.39 2.25 1r5sA1 GLN 104 HE21 0.02 0.05 0.01 -0.04 6.97 7.01 1r5sA1 GLN 104 HE22 0.01 0.00 -0.04 -0.04 7.69 7.63 1r5sA1 PRO 105 HA 0.07 0.12 0.69 -0.51 4.44 4.81 1r5sA1 PRO 105 HB2 0.08 -0.01 0.02 -0.04 2.28 2.34 1r5sA1 PRO 105 HB3 0.16 0.06 0.10 -0.04 2.02 2.30 1r5sA1 PRO 105 HG2 0.09 -0.07 0.17 -0.04 2.03 2.18 1r5sA1 PRO 105 HG3 0.17 0.05 0.09 -0.04 2.03 2.30 1r5sA1 PRO 105 HD2 0.05 0.11 0.29 -0.04 3.68 4.10 1r5sA1 PRO 105 HD3 0.08 0.23 0.19 -0.04 3.65 4.11 1r5sA1 LEU 106 H 0.05 0.22 0.10 -0.55 8.37 8.19 1r5sA1 LEU 106 HA 0.02 0.22 0.60 -0.75 4.35 4.44 1r5sA1 LEU 106 HB2 0.02 -0.26 0.08 -0.04 1.64 1.44 1r5sA1 LEU 106 HB3 0.02 0.17 -0.11 -0.04 1.64 1.68 1r5sA1 LEU 106 HG 0.05 0.01 -0.04 -0.04 1.64 1.62 1r5sA1 LEU 106 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.69 1r5sA1 LEU 106 HD23 0.02 0.00 -0.04 -0.04 0.89 0.84 1r5sA1 ALA 107 H 0.01 -0.06 0.01 -0.55 8.40 7.82 1r5sA1 ALA 107 HA 0.01 0.13 0.43 -0.75 4.34 4.16 1r5sA1 ALA 107 HB3 0.01 0.06 0.00 -0.04 1.41 1.44 1r5sA1 ILE 108 H 0.01 0.12 0.10 -0.55 8.25 7.93 1r5sA1 ILE 108 HA 0.01 0.01 0.34 -0.75 4.18 3.78 1r5sA1 ILE 108 HB 0.01 0.32 0.14 -0.04 1.89 2.31 1r5sA1 ILE 108 HG12 0.01 0.05 -0.04 -0.04 1.49 1.46 1r5sA1 ILE 108 HG13 0.01 -0.02 0.01 -0.04 1.21 1.16 1r5sA1 ILE 108 HG23 0.00 -0.00 0.15 -0.04 0.93 1.04 1r5sA1 ILE 108 HD13 0.01 0.03 -0.28 -0.04 0.88 0.60 1r5sA1 VAL 109 H 0.01 -0.12 -0.28 -0.55 8.24 7.30 1r5sA1 VAL 109 HA 0.00 0.13 0.65 -0.75 4.13 4.16 1r5sA1 VAL 109 HB 0.01 0.18 -0.20 -0.04 2.12 2.06 1r5sA1 VAL 109 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 1r5sA1 VAL 109 HG23 0.00 -0.02 0.05 -0.04 0.95 0.95 1r5sA1 ASP 110 H 0.00 0.13 -0.01 -0.55 8.40 7.97 1r5sA1 ASP 110 HA 0.00 0.20 0.46 -0.75 4.63 4.54 1r5sA1 ASP 110 HB2 0.00 -0.03 0.05 -0.04 2.71 2.70 1r5sA1 ASP 110 HB3 -0.00 0.10 0.06 -0.04 2.70 2.81 1r5sA1 GLN 111 H 0.00 -0.04 -0.22 -0.55 8.47 7.67 1r5sA1 GLN 111 HA 0.00 0.14 0.49 -0.75 4.36 4.23 1r5sA1 GLN 111 HB2 0.00 -0.07 0.04 -0.04 2.15 2.08 1r5sA1 GLN 111 HB3 0.00 -0.03 -0.04 -0.04 2.02 1.91 1r5sA1 GLN 111 HG2 0.00 0.02 -0.04 -0.04 2.40 2.33 1r5sA1 GLN 111 HG3 0.00 0.06 -0.02 -0.04 2.39 2.39 1r5sA1 GLN 111 HE21 -0.00 0.07 -0.10 -0.04 6.97 6.91 1r5sA1 GLN 111 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.60 1r5sA1 ARG 112 H 0.00 -0.03 -0.21 -0.55 8.46 7.67 1r5sA1 ARG 112 HA 0.00 0.08 0.27 -0.75 4.34 3.94 1r5sA1 ARG 112 HB2 0.00 0.40 0.70 -0.04 1.90 2.96 1r5sA1 ARG 112 HB3 0.00 -0.07 0.03 -0.04 1.80 1.73 1r5sA1 ARG 112 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 1r5sA1 ARG 112 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.56 1r5sA1 ARG 112 HD2 0.00 -0.08 -0.77 -0.04 3.22 2.33 1r5sA1 ARG 112 HD3 0.00 0.28 -0.60 -0.04 3.22 2.87 1r5sA1 PRO 113 HA 0.00 0.14 0.37 -0.51 4.44 4.44 1r5sA1 PRO 113 HB2 0.00 -0.23 0.07 -0.04 2.28 2.08 1r5sA1 PRO 113 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1r5sA1 PRO 113 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 1r5sA1 PRO 113 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1r5sA1 PRO 113 HD2 0.00 -0.14 -0.59 -0.04 3.68 2.92 1r5sA1 PRO 113 HD3 0.00 0.42 -0.02 -0.04 3.65 4.01 1r5sA1 SER 114 H 0.00 0.05 -0.23 -0.55 8.46 7.74 1r5sA1 SER 114 HA 0.00 0.00 0.23 -0.75 4.49 3.97 1r5sA1 SER 114 HB2 0.00 -0.01 -0.17 -0.04 3.95 3.73 1r5sA1 SER 114 HB3 0.00 0.31 0.11 -0.04 3.93 4.31 1r5sA1 SER 115 H 0.00 -0.15 -0.91 -0.55 8.46 6.86 1r5sA1 SER 115 HA 0.00 0.24 0.78 -0.75 4.49 4.76 1r5sA1 SER 115 HB2 0.00 0.13 -0.02 -0.04 3.95 4.01 1r5sA1 SER 115 HB3 0.00 -0.08 -0.01 -0.04 3.93 3.79 1r5sA1 ARG 116 H 0.00 -0.10 -0.06 -0.55 8.46 7.75 1r5sA1 ARG 116 HA 0.00 0.14 0.52 -0.75 4.34 4.25 1r5sA1 ARG 116 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 1r5sA1 ARG 116 HB3 0.00 -0.14 0.20 -0.04 1.80 1.82 1r5sA1 ARG 116 HG2 0.00 0.07 0.04 -0.04 1.67 1.74 1r5sA1 ARG 116 HG3 0.00 0.05 0.02 -0.04 1.67 1.70 1r5sA1 ARG 116 HD2 0.00 -0.11 -0.14 -0.04 3.22 2.93 1r5sA1 ARG 116 HD3 0.00 -0.06 0.03 -0.04 3.22 3.15 1r5sA1 ALA 117 H 0.00 0.17 0.12 -0.55 8.40 8.15 1r5sA1 ALA 117 HA 0.00 0.06 0.30 -0.75 4.34 3.94 1r5sA1 ALA 117 HB3 0.00 0.04 -0.13 -0.04 1.41 1.28 1r5sA1 SER 118 H 0.00 -0.01 -0.34 -0.55 8.46 7.56 1r5sA1 SER 118 HA 0.00 -0.03 0.29 -0.75 4.49 4.00 1r5sA1 SER 118 HB2 0.00 -0.09 0.21 -0.04 3.95 4.03 1r5sA1 SER 118 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 1r5sA1 SER 119 H 0.00 0.31 -0.34 -0.55 8.46 7.89 1r5sA1 SER 119 HA 0.00 0.14 0.44 -0.75 4.49 4.31 1r5sA1 SER 119 HB2 0.00 0.02 -0.06 -0.04 3.95 3.86 1r5sA1 SER 119 HB3 0.00 0.08 -0.05 -0.04 3.93 3.93 1r5sA1 ARG 120 H 0.00 -0.12 -0.50 -0.55 8.46 7.29 1r5sA1 ARG 120 HA 0.00 0.25 0.68 -0.75 4.34 4.51 1r5sA1 ARG 120 HB2 0.00 -0.17 -0.06 -0.04 1.90 1.63 1r5sA1 ARG 120 HB3 0.00 0.06 -0.01 -0.04 1.80 1.81 1r5sA1 ARG 120 HG2 0.00 0.09 -0.06 -0.04 1.67 1.66 1r5sA1 ARG 120 HG3 0.00 0.00 -0.05 -0.04 1.67 1.59 1r5sA1 ARG 120 HD2 0.00 0.03 -0.01 -0.04 3.22 3.19 1r5sA1 ARG 120 HD3 0.00 -0.09 -0.04 -0.04 3.22 3.06 1r5sA1 ALA 121 H 0.00 0.08 -0.29 -0.55 8.40 7.65 1r5sA1 ALA 121 HA 0.00 0.01 0.31 -0.75 4.34 3.91 1r5sA1 ALA 121 HB3 0.00 0.07 -0.05 -0.04 1.41 1.39 1r5sA1 SER 122 H 0.00 -0.01 -0.01 -0.55 8.46 7.90 1r5sA1 SER 122 HA 0.00 -0.05 0.33 -0.75 4.49 4.03 1r5sA1 SER 122 HB2 0.00 0.25 0.03 -0.04 3.95 4.19 1r5sA1 SER 122 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 1r5sA1 SER 123 H 0.00 -0.02 -0.16 -0.55 8.46 7.73 1r5sA1 SER 123 HA 0.00 0.28 0.79 -0.75 4.49 4.81 1r5sA1 SER 123 HB2 0.00 0.26 -0.14 -0.04 3.95 4.03 1r5sA1 SER 123 HB3 0.00 -0.11 -0.00 -0.04 3.93 3.77 1r5sA1 ARG 124 H 0.00 0.13 -0.27 -0.55 8.46 7.76 1r5sA1 ARG 124 HA 0.00 0.23 0.91 -0.75 4.34 4.73 1r5sA1 ARG 124 HB2 0.00 -0.07 0.05 -0.04 1.90 1.84 1r5sA1 ARG 124 HB3 0.00 0.08 -0.04 -0.04 1.80 1.79 1r5sA1 ARG 124 HG2 0.00 0.11 -0.08 -0.04 1.67 1.66 1r5sA1 ARG 124 HG3 0.00 -0.17 -0.36 -0.04 1.67 1.10 1r5sA1 ARG 124 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 1r5sA1 ARG 124 HD3 0.00 0.05 -0.05 -0.04 3.22 3.18 1r5sA1 PRO 125 HA 0.00 0.12 0.32 -0.51 4.44 4.37 1r5sA1 PRO 125 HB2 0.00 -0.49 0.04 -0.04 2.28 1.79 1r5sA1 PRO 125 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 1r5sA1 PRO 125 HG2 0.00 0.06 -0.23 -0.04 2.03 1.82 1r5sA1 PRO 125 HG3 0.00 0.18 -0.05 -0.04 2.03 2.11 1r5sA1 PRO 125 HD2 0.00 0.12 0.12 -0.04 3.68 3.88 1r5sA1 PRO 125 HD3 0.00 0.21 0.08 -0.04 3.65 3.90 1r5sA1 ARG 126 H 0.00 -0.18 0.11 -0.55 8.46 7.84 1r5sA1 ARG 126 HA 0.00 0.24 0.65 -0.75 4.34 4.47 1r5sA1 ARG 126 HB2 0.00 -0.06 0.06 -0.04 1.90 1.85 1r5sA1 ARG 126 HB3 0.00 0.02 0.01 -0.04 1.80 1.80 1r5sA1 ARG 126 HG2 0.00 0.13 -0.03 -0.04 1.67 1.73 1r5sA1 ARG 126 HG3 0.00 -0.08 -0.58 -0.04 1.67 0.97 1r5sA1 ARG 126 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 1r5sA1 ARG 126 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1r5sA1 PRO 127 HA 0.00 0.23 0.54 -0.51 4.44 4.71 1r5sA1 PRO 127 HB2 0.00 -0.07 -0.04 -0.04 2.28 2.14 1r5sA1 PRO 127 HB3 0.00 0.13 0.10 -0.04 2.02 2.21 1r5sA1 PRO 127 HG2 0.00 -0.06 0.13 -0.04 2.03 2.06 1r5sA1 PRO 127 HG3 0.00 0.19 0.09 -0.04 2.03 2.27 1r5sA1 PRO 127 HD2 0.00 -0.36 0.34 -0.04 3.68 3.62 1r5sA1 PRO 127 HD3 0.00 0.30 0.27 -0.04 3.65 4.19 1r5sA1 ASP 128 H 0.00 -0.18 -0.02 -0.55 8.40 7.65 1r5sA1 ASP 128 HA 0.00 0.15 0.25 -0.75 4.63 4.28 1r5sA1 ASP 128 HB2 0.00 0.36 0.24 -0.04 2.71 3.28 1r5sA1 ASP 128 HB3 0.00 -0.13 -0.24 -0.04 2.70 2.28 1r5sA1 ASP 129 H 0.00 -0.17 0.14 -0.55 8.40 7.82 1r5sA1 ASP 129 HA 0.00 0.08 0.34 -0.75 4.63 4.30 1r5sA1 ASP 129 HB2 0.00 0.38 0.34 -0.04 2.71 3.39 1r5sA1 ASP 129 HB3 0.00 -0.02 -0.10 -0.04 2.70 2.54 1r5sA1 LEU 130 H 0.00 -0.11 0.23 -0.55 8.37 7.95 1r5sA1 LEU 130 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 1r5sA1 LEU 130 HB2 0.00 0.29 -0.03 -0.04 1.64 1.86 1r5sA1 LEU 130 HB3 0.00 0.04 0.23 -0.04 1.64 1.87 1r5sA1 LEU 130 HG 0.00 -0.02 0.05 -0.04 1.64 1.63 1r5sA1 LEU 130 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 1r5sA1 LEU 130 HD23 0.00 0.04 -0.03 -0.04 0.89 0.86 1r5sA1 GLU 131 H 0.00 -0.17 -0.55 -0.55 8.60 7.33 1r5sA1 GLU 131 HA 0.00 0.25 0.80 -0.75 4.29 4.59 1r5sA1 GLU 131 HB2 0.00 0.04 0.12 -0.04 2.09 2.20 1r5sA1 GLU 131 HB3 0.00 0.10 -0.09 -0.04 1.99 1.96 1r5sA1 GLU 131 HG2 0.00 -0.27 -0.23 -0.04 2.34 1.80 1r5sA1 GLU 131 HG3 0.00 0.17 -0.19 -0.04 2.34 2.27 1r5sA1 ILE 132 H 0.00 -0.03 -0.45 -0.55 8.25 7.22 1r5sA1 ILE 132 HA 0.00 0.04 0.12 -0.75 4.18 3.58 1r5sA1 ILE 132 HB 0.00 0.30 0.10 -0.04 1.89 2.25 1r5sA1 ILE 132 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.35 1r5sA1 ILE 132 HG13 0.00 -0.04 -0.44 -0.04 1.21 0.68 1r5sA1 ILE 132 HG23 0.00 0.00 0.02 -0.04 0.93 0.91 1r5sA1 ILE 132 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78