============================================================================= 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 -41.953 -0.564 -3.394 -99.200 -91.000 TYR 17 0.840 -41.011 -2.182 0.616 -99.200 -91.000 PHE 18 1.000 -35.962 2.091 -4.043 -99.200 -91.000 TYR 36 0.840 -14.979 -5.678 15.946 -99.200 -91.000 TYR 51 0.840 -3.172 -17.486 -2.067 -99.200 -91.000 TRP 60 1.040 -12.305 0.232 -15.633 -99.200 -91.000 TRP6 60 1.020 -10.342 1.346 -16.317 -99.200 -91.000 TYR 63 0.840 -9.428 5.116 -17.288 -99.200 -91.000 HIS 81 0.900 8.227 13.180 -22.580 -99.200 -91.000 PHE 85 1.000 4.098 17.834 -17.230 -99.200 -91.000 PHE 87 1.000 8.205 16.791 -14.728 -99.200 -91.000 HIS 101 0.900 8.205 13.005 5.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5sA5 GLY 1 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.66 1r5sA5 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.61 1r5sA5 PRO 2 HA -0.00 0.00 0.36 -0.51 4.44 4.29 1r5sA5 PRO 2 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.19 1r5sA5 PRO 2 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.01 1r5sA5 PRO 2 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1r5sA5 PRO 2 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1r5sA5 PRO 2 HD2 -0.00 0.07 0.14 -0.04 3.68 3.85 1r5sA5 PRO 2 HD3 -0.00 0.19 0.15 -0.04 3.65 3.95 1r5sA5 LEU 3 H -0.01 0.17 0.15 -0.55 8.37 8.14 1r5sA5 LEU 3 HA -0.00 0.08 0.63 -0.75 4.35 4.30 1r5sA5 LEU 3 HB2 -0.01 -0.03 -0.00 -0.04 1.64 1.55 1r5sA5 LEU 3 HB3 -0.01 0.21 -0.17 -0.04 1.64 1.62 1r5sA5 LEU 3 HG -0.02 -0.05 0.03 -0.04 1.64 1.56 1r5sA5 LEU 3 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.85 1r5sA5 LEU 3 HD23 -0.01 0.05 0.06 -0.04 0.89 0.95 1r5sA5 GLY 4 H -0.00 0.17 -0.08 -0.55 8.43 7.97 1r5sA5 GLY 4 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1r5sA5 GLY 4 HA3 -0.01 0.20 0.85 -0.51 4.01 4.55 1r5sA5 SER 5 H 0.01 0.19 -0.03 -0.55 8.46 8.08 1r5sA5 SER 5 HA 0.03 0.17 0.57 -0.75 4.49 4.51 1r5sA5 SER 5 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 1r5sA5 SER 5 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 1r5sA5 PRO 6 HA 0.01 0.17 0.52 -0.51 4.44 4.63 1r5sA5 PRO 6 HB2 0.00 0.10 0.04 -0.04 2.28 2.39 1r5sA5 PRO 6 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 1r5sA5 PRO 6 HG2 0.00 0.17 -0.40 -0.04 2.03 1.76 1r5sA5 PRO 6 HG3 0.00 0.05 -0.12 -0.04 2.03 1.92 1r5sA5 PRO 6 HD2 0.00 -0.08 -0.29 -0.04 3.68 3.27 1r5sA5 PRO 6 HD3 0.01 0.06 0.02 -0.04 3.65 3.70 1r5sA5 SER 7 H 0.01 0.16 -0.87 -0.55 8.46 7.22 1r5sA5 SER 7 HA 0.01 0.25 0.72 -0.75 4.49 4.72 1r5sA5 SER 7 HB2 0.01 0.10 -0.10 -0.04 3.95 3.92 1r5sA5 SER 7 HB3 0.00 0.06 0.06 -0.04 3.93 4.02 1r5sA5 LYS 8 H 0.02 0.14 -0.42 -0.55 8.42 7.61 1r5sA5 LYS 8 HA 0.02 0.03 0.34 -0.75 4.32 3.95 1r5sA5 LYS 8 HB2 0.01 0.21 0.04 -0.04 1.87 2.09 1r5sA5 LYS 8 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1r5sA5 LYS 8 HG2 0.01 0.00 -0.08 -0.04 1.46 1.35 1r5sA5 LYS 8 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1r5sA5 LYS 8 HD2 0.01 -0.07 -0.39 -0.04 1.69 1.20 1r5sA5 LYS 8 HD3 0.01 0.06 -0.41 -0.04 1.68 1.29 1r5sA5 LYS 8 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.86 1r5sA5 LYS 8 HE3 0.01 0.10 -0.04 -0.04 2.99 3.01 1r5sA5 ASP 9 H 0.02 0.60 0.45 -0.55 8.40 8.92 1r5sA5 ASP 9 HA 0.04 0.03 0.45 -0.75 4.63 4.39 1r5sA5 ASP 9 HB2 0.01 -0.21 0.08 -0.04 2.71 2.55 1r5sA5 ASP 9 HB3 0.02 0.19 -0.09 -0.04 2.70 2.78 1r5sA5 CYS 10 H 0.04 0.05 0.14 -0.55 8.50 8.19 1r5sA5 CYS 10 HA 0.01 0.22 0.72 -0.75 4.58 4.78 1r5sA5 CYS 10 HB2 0.01 0.06 0.02 -0.04 2.97 3.02 1r5sA5 CYS 10 HB3 0.01 0.03 0.06 -0.04 2.97 3.03 1r5sA5 GLY 11 H 0.01 -0.15 0.09 -0.55 8.43 7.84 1r5sA5 GLY 11 HA2 0.00 0.07 0.17 -0.51 4.01 3.74 1r5sA5 GLY 11 HA3 0.00 0.21 0.71 -0.51 4.01 4.43 1r5sA5 SER 12 H -0.03 -0.00 0.13 -0.55 8.46 8.01 1r5sA5 SER 12 HA -0.04 0.24 0.72 -0.75 4.49 4.65 1r5sA5 SER 12 HB2 -0.21 0.06 0.19 -0.04 3.95 3.96 1r5sA5 SER 12 HB3 -0.26 -0.18 0.08 -0.04 3.93 3.53 1r5sA5 PRO 13 HA -0.00 0.11 0.35 -0.51 4.44 4.39 1r5sA5 PRO 13 HB2 0.01 -0.08 0.13 -0.04 2.28 2.30 1r5sA5 PRO 13 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1r5sA5 PRO 13 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1r5sA5 PRO 13 HG3 0.00 0.10 0.09 -0.04 2.03 2.19 1r5sA5 PRO 13 HD2 -0.01 0.01 0.22 -0.04 3.68 3.85 1r5sA5 PRO 13 HD3 -0.01 0.51 0.41 -0.04 3.65 4.53 1r5sA5 LYS 14 H 0.01 0.12 -0.06 -0.55 8.42 7.95 1r5sA5 LYS 14 HA 0.03 0.26 0.84 -0.75 4.32 4.69 1r5sA5 LYS 14 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.83 1r5sA5 LYS 14 HB3 0.08 -0.00 0.02 -0.04 1.79 1.84 1r5sA5 LYS 14 HG2 0.06 -0.02 0.05 -0.04 1.46 1.51 1r5sA5 LYS 14 HG3 0.09 0.04 0.19 -0.04 1.46 1.75 1r5sA5 LYS 14 HD2 0.03 0.05 0.10 -0.04 1.69 1.83 1r5sA5 LYS 14 HD3 0.03 -0.00 0.03 -0.04 1.68 1.70 1r5sA5 LYS 14 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 1r5sA5 LYS 14 HE3 0.03 -0.00 0.05 -0.04 2.99 3.03 1r5sA5 TYR 15 H -0.03 0.07 -0.66 -0.55 8.29 7.12 1r5sA5 TYR 15 HA -0.40 -0.08 0.30 -0.75 4.56 3.63 1r5sA5 TYR 15 HB2 -0.22 0.06 -0.13 -0.04 3.06 2.73 1r5sA5 TYR 15 HB3 -0.20 0.22 0.05 -0.04 2.98 3.00 1r5sA5 TYR 15 HD2 -0.46 0.01 -0.16 -0.04 7.15 6.50 1r5sA5 TYR 15 HE2 -0.23 -0.04 -0.02 -0.04 6.85 6.52 1r5sA5 ALA 16 H -0.55 0.13 -0.04 -0.55 8.40 7.39 1r5sA5 ALA 16 HA -0.82 0.20 0.88 -0.75 4.34 3.85 1r5sA5 ALA 16 HB3 0.12 0.03 -0.00 -0.04 1.41 1.51 1r5sA5 TYR 17 H -0.79 0.14 -0.01 -0.55 8.29 7.07 1r5sA5 TYR 17 HA -0.19 0.29 0.88 -0.75 4.56 4.78 1r5sA5 TYR 17 HB2 -0.19 0.01 -0.01 -0.04 3.06 2.83 1r5sA5 TYR 17 HB3 -0.13 0.07 0.00 -0.04 2.98 2.89 1r5sA5 TYR 17 HD2 -0.27 0.18 -0.30 -0.04 7.15 6.71 1r5sA5 TYR 17 HE2 -0.22 0.03 -0.04 -0.04 6.85 6.58 1r5sA5 PHE 18 H -0.82 -0.01 0.08 -0.55 8.34 7.03 1r5sA5 PHE 18 HA 0.13 0.08 0.33 -0.75 4.62 4.41 1r5sA5 PHE 18 HB2 0.07 0.06 -0.04 -0.04 3.15 3.20 1r5sA5 PHE 18 HB3 0.09 0.05 0.12 -0.04 3.06 3.28 1r5sA5 PHE 18 HD2 0.08 -0.15 -0.01 -0.04 7.28 7.16 1r5sA5 PHE 18 HE2 0.06 0.05 0.05 -0.04 7.38 7.50 1r5sA5 PHE 18 HZ 0.06 0.09 0.09 -0.04 7.32 7.52 1r5sA5 ASN 19 H 0.50 -0.09 -0.91 -0.55 8.53 7.48 1r5sA5 ASN 19 HA 0.14 0.10 0.20 -0.75 4.76 4.44 1r5sA5 ASN 19 HB2 0.09 -0.00 -0.03 -0.04 2.88 2.89 1r5sA5 ASN 19 HB3 0.12 0.22 0.49 -0.04 2.79 3.57 1r5sA5 ASN 19 HD21 0.11 0.19 0.02 -0.04 7.03 7.31 1r5sA5 ASN 19 HD22 0.06 -0.11 -0.17 -0.04 7.74 7.47 1r5sA5 GLY 20 H 0.41 0.05 -0.17 -0.55 8.43 8.17 1r5sA5 GLY 20 HA2 0.22 -0.03 0.24 -0.51 4.01 3.93 1r5sA5 GLY 20 HA3 0.14 0.20 0.79 -0.51 4.01 4.64 1r5sA5 CYS 21 H 0.05 0.25 0.08 -0.55 8.50 8.33 1r5sA5 CYS 21 HA -0.01 0.03 0.64 -0.75 4.58 4.49 1r5sA5 CYS 21 HB2 0.02 0.15 0.10 -0.04 2.97 3.20 1r5sA5 CYS 21 HB3 0.01 -0.09 0.02 -0.04 2.97 2.86 1r5sA5 SER 22 H -0.02 0.13 0.14 -0.55 8.46 8.16 1r5sA5 SER 22 HA 0.01 0.10 0.24 -0.75 4.49 4.08 1r5sA5 SER 22 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.92 1r5sA5 SER 22 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 1r5sA5 SER 23 H 0.00 -0.05 -0.37 -0.55 8.46 7.49 1r5sA5 SER 23 HA 0.01 0.04 0.35 -0.75 4.49 4.13 1r5sA5 SER 23 HB2 0.01 0.05 0.04 -0.04 3.95 4.00 1r5sA5 SER 23 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.87 1r5sA5 PRO 24 HA 0.01 0.12 0.32 -0.51 4.44 4.39 1r5sA5 PRO 24 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 1r5sA5 PRO 24 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1r5sA5 PRO 24 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 1r5sA5 PRO 24 HG3 0.01 0.10 0.14 -0.04 2.03 2.23 1r5sA5 PRO 24 HD2 0.01 -0.01 0.19 -0.04 3.68 3.83 1r5sA5 PRO 24 HD3 0.01 0.28 0.30 -0.04 3.65 4.20 1r5sA5 THR 25 H 0.01 -0.03 -0.71 -0.55 8.28 7.00 1r5sA5 THR 25 HA 0.01 -0.02 0.29 -0.75 4.39 3.91 1r5sA5 THR 25 HB 0.01 0.05 -0.05 -0.04 4.32 4.29 1r5sA5 THR 25 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1r5sA5 ALA 26 H 0.01 0.37 0.48 -0.55 8.40 8.72 1r5sA5 ALA 26 HA 0.02 0.05 0.39 -0.75 4.34 4.04 1r5sA5 ALA 26 HB3 0.01 -0.02 0.13 -0.04 1.41 1.50 1r5sA5 PRO 27 HA 0.02 0.04 0.29 -0.51 4.44 4.27 1r5sA5 PRO 27 HB2 0.02 0.03 -0.12 -0.04 2.28 2.16 1r5sA5 PRO 27 HB3 0.02 -0.01 0.09 -0.04 2.02 2.09 1r5sA5 PRO 27 HG2 0.02 0.04 -0.01 -0.04 2.03 2.04 1r5sA5 PRO 27 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1r5sA5 PRO 27 HD2 0.01 0.03 -0.08 -0.04 3.68 3.60 1r5sA5 PRO 27 HD3 0.02 0.09 0.18 -0.04 3.65 3.89 1r5sA5 LEU 28 H 0.02 -0.04 0.07 -0.55 8.37 7.87 1r5sA5 LEU 28 HA 0.01 0.26 0.76 -0.75 4.35 4.63 1r5sA5 LEU 28 HB2 0.01 -0.01 0.03 -0.04 1.64 1.63 1r5sA5 LEU 28 HB3 0.01 0.12 -0.11 -0.04 1.64 1.62 1r5sA5 LEU 28 HG 0.01 -0.01 0.01 -0.04 1.64 1.62 1r5sA5 LEU 28 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1r5sA5 LEU 28 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1r5sA5 SER 29 H 0.01 0.03 0.13 -0.55 8.46 8.09 1r5sA5 SER 29 HA 0.01 0.28 0.97 -0.75 4.49 4.99 1r5sA5 SER 29 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1r5sA5 SER 29 HB3 0.01 -0.01 0.18 -0.04 3.93 4.06 1r5sA5 PRO 30 HA 0.03 0.03 0.37 -0.51 4.44 4.36 1r5sA5 PRO 30 HB2 0.02 0.15 0.00 -0.04 2.28 2.42 1r5sA5 PRO 30 HB3 0.02 -0.01 0.07 -0.04 2.02 2.07 1r5sA5 PRO 30 HG2 0.01 0.00 0.06 -0.04 2.03 2.07 1r5sA5 PRO 30 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 1r5sA5 PRO 30 HD2 0.01 0.07 0.28 -0.04 3.68 4.00 1r5sA5 PRO 30 HD3 0.01 0.24 0.05 -0.04 3.65 3.91 1r5sA5 MET 31 H 0.02 -0.02 -0.30 -0.55 8.47 7.62 1r5sA5 MET 31 HA 0.01 -0.03 0.28 -0.75 4.52 4.03 1r5sA5 MET 31 HB2 0.03 0.23 -0.14 -0.04 2.15 2.22 1r5sA5 MET 31 HB3 0.01 -0.12 0.10 -0.04 2.03 1.98 1r5sA5 MET 31 HG2 0.01 -0.04 -0.02 -0.04 2.63 2.54 1r5sA5 MET 31 HG3 0.01 0.13 -0.28 -0.04 2.56 2.38 1r5sA5 MET 31 HE3 0.02 0.03 -0.03 -0.04 2.10 2.08 1r5sA5 SER 32 H 0.01 0.05 0.03 -0.55 8.46 8.00 1r5sA5 SER 32 HA 0.02 0.26 0.80 -0.75 4.49 4.82 1r5sA5 SER 32 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 1r5sA5 SER 32 HB3 0.01 0.01 -0.12 -0.04 3.93 3.79 1r5sA5 PRO 33 HA -0.01 0.13 0.46 -0.51 4.44 4.51 1r5sA5 PRO 33 HB2 -0.05 -0.12 0.11 -0.04 2.28 2.17 1r5sA5 PRO 33 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 1r5sA5 PRO 33 HG2 0.06 -0.05 -0.00 -0.04 2.03 1.99 1r5sA5 PRO 33 HG3 -0.00 0.08 0.03 -0.04 2.03 2.10 1r5sA5 PRO 33 HD2 0.05 0.31 -0.15 -0.04 3.68 3.85 1r5sA5 PRO 33 HD3 0.02 -0.02 -0.07 -0.04 3.65 3.54 1r5sA5 PRO 34 HA 0.01 0.13 0.32 -0.51 4.44 4.38 1r5sA5 PRO 34 HB2 0.01 0.02 -0.16 -0.04 2.28 2.11 1r5sA5 PRO 34 HB3 -0.00 0.07 0.08 -0.04 2.02 2.14 1r5sA5 PRO 34 HG2 -0.04 -0.12 0.03 -0.04 2.03 1.86 1r5sA5 PRO 34 HG3 -0.02 0.09 0.06 -0.04 2.03 2.11 1r5sA5 PRO 34 HD2 -0.04 0.05 0.24 -0.04 3.68 3.89 1r5sA5 PRO 34 HD3 -0.02 0.19 0.18 -0.04 3.65 3.96 1r5sA5 GLY 35 H 0.05 -0.11 -0.74 -0.55 8.43 7.08 1r5sA5 GLY 35 HA2 0.21 0.03 0.20 -0.51 4.01 3.94 1r5sA5 GLY 35 HA3 0.10 0.22 0.73 -0.51 4.01 4.55 1r5sA5 TYR 36 H 0.04 -0.03 -0.04 -0.55 8.29 7.71 1r5sA5 TYR 36 HA -0.00 -0.05 0.38 -0.75 4.56 4.13 1r5sA5 TYR 36 HB2 -0.00 0.27 0.04 -0.04 3.06 3.32 1r5sA5 TYR 36 HB3 -0.00 -0.11 0.07 -0.04 2.98 2.89 1r5sA5 TYR 36 HD2 0.00 -0.11 -0.17 -0.04 7.15 6.83 1r5sA5 TYR 36 HE2 0.00 0.05 -0.01 -0.04 6.85 6.85 1r5sA5 LYS 37 H 0.01 0.14 -0.01 -0.55 8.42 8.01 1r5sA5 LYS 37 HA 0.05 0.21 0.80 -0.75 4.32 4.63 1r5sA5 LYS 37 HB2 0.01 0.07 0.08 -0.04 1.87 1.99 1r5sA5 LYS 37 HB3 0.02 0.08 -0.19 -0.04 1.79 1.66 1r5sA5 LYS 37 HG2 -0.01 -0.11 -0.03 -0.04 1.46 1.26 1r5sA5 LYS 37 HG3 -0.00 0.04 -0.05 -0.04 1.46 1.41 1r5sA5 LYS 37 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1r5sA5 LYS 37 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.68 1r5sA5 LYS 37 HE2 0.01 0.06 -0.08 -0.04 2.99 2.94 1r5sA5 LYS 37 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.80 1r5sA5 LEU 38 H 0.07 0.09 -0.16 -0.55 8.37 7.82 1r5sA5 LEU 38 HA 0.02 0.19 0.54 -0.75 4.35 4.34 1r5sA5 LEU 38 HB2 0.04 -0.03 0.08 -0.04 1.64 1.69 1r5sA5 LEU 38 HB3 0.06 -0.05 0.06 -0.04 1.64 1.67 1r5sA5 LEU 38 HG 0.03 0.01 -0.00 -0.04 1.64 1.63 1r5sA5 LEU 38 HD13 0.02 0.00 -0.20 -0.04 0.93 0.71 1r5sA5 LEU 38 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 1r5sA5 VAL 39 H 0.04 -0.07 -0.06 -0.55 8.24 7.60 1r5sA5 VAL 39 HA 0.02 0.33 0.90 -0.75 4.13 4.62 1r5sA5 VAL 39 HB 0.02 -0.13 0.14 -0.04 2.12 2.12 1r5sA5 VAL 39 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 1r5sA5 VAL 39 HG23 0.02 0.03 -0.10 -0.04 0.95 0.87 1r5sA5 THR 40 H 0.03 0.03 0.09 -0.55 8.28 7.88 1r5sA5 THR 40 HA 0.02 0.03 0.34 -0.75 4.39 4.02 1r5sA5 THR 40 HB 0.01 0.04 0.15 -0.04 4.32 4.48 1r5sA5 THR 40 HG23 0.02 0.05 -0.07 -0.04 1.22 1.18 1r5sA5 GLY 41 H 0.01 -0.08 -0.50 -0.55 8.43 7.31 1r5sA5 GLY 41 HA2 0.00 0.23 0.38 -0.51 4.01 4.11 1r5sA5 GLY 41 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 1r5sA5 ASP 42 H 0.00 -0.06 -0.27 -0.55 8.40 7.52 1r5sA5 ASP 42 HA -0.00 -0.08 0.22 -0.75 4.63 4.01 1r5sA5 ASP 42 HB2 -0.00 0.05 -0.18 -0.04 2.71 2.54 1r5sA5 ASP 42 HB3 -0.00 0.31 0.04 -0.04 2.70 3.00 1r5sA5 ARG 43 H -0.00 -0.13 -0.14 -0.55 8.46 7.63 1r5sA5 ARG 43 HA -0.01 0.32 0.84 -0.75 4.34 4.74 1r5sA5 ARG 43 HB2 -0.00 0.06 -0.02 -0.04 1.90 1.89 1r5sA5 ARG 43 HB3 -0.00 0.14 -0.14 -0.04 1.80 1.75 1r5sA5 ARG 43 HG2 -0.00 -0.18 -0.04 -0.04 1.67 1.41 1r5sA5 ARG 43 HG3 -0.00 0.03 -0.14 -0.04 1.67 1.52 1r5sA5 ARG 43 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1r5sA5 ARG 43 HD3 0.00 0.05 -0.06 -0.04 3.22 3.16 1r5sA5 ASN 44 H -0.01 -0.12 0.07 -0.55 8.53 7.92 1r5sA5 ASN 44 HA -0.01 0.16 0.39 -0.75 4.76 4.54 1r5sA5 ASN 44 HB2 -0.01 -0.12 0.14 -0.04 2.88 2.85 1r5sA5 ASN 44 HB3 -0.01 0.11 0.04 -0.04 2.79 2.88 1r5sA5 ASN 44 HD21 -0.01 0.00 0.08 -0.04 7.03 7.07 1r5sA5 ASN 44 HD22 -0.00 0.01 0.06 -0.04 7.74 7.76 1r5sA5 ASN 45 H -0.01 -0.00 -0.07 -0.55 8.53 7.90 1r5sA5 ASN 45 HA -0.02 0.14 0.42 -0.75 4.76 4.55 1r5sA5 ASN 45 HB2 -0.02 -0.01 -0.02 -0.04 2.88 2.79 1r5sA5 ASN 45 HB3 -0.02 0.04 0.02 -0.04 2.79 2.78 1r5sA5 ASN 45 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 1r5sA5 ASN 45 HD22 -0.02 0.07 0.03 -0.04 7.74 7.78 1r5sA5 SER 46 H -0.02 -0.00 -0.54 -0.55 8.46 7.35 1r5sA5 SER 46 HA -0.02 0.20 0.22 -0.75 4.49 4.14 1r5sA5 SER 46 HB2 -0.05 0.00 0.47 -0.04 3.95 4.33 1r5sA5 SER 46 HB3 -0.04 -0.02 0.07 -0.04 3.93 3.90 1r5sA5 SER 47 H -0.04 0.25 -0.83 -0.55 8.46 7.29 1r5sA5 SER 47 HA -0.04 0.02 0.17 -0.75 4.49 3.89 1r5sA5 SER 47 HB2 -0.02 0.03 0.12 -0.04 3.95 4.04 1r5sA5 SER 47 HB3 -0.02 -0.10 -0.15 -0.04 3.93 3.62 1r5sA5 CYS 48 H -0.06 -0.11 -0.43 -0.55 8.50 7.35 1r5sA5 CYS 48 HA -0.04 0.27 0.86 -0.75 4.58 4.92 1r5sA5 CYS 48 HB2 -0.06 -0.10 -0.03 -0.04 2.97 2.74 1r5sA5 CYS 48 HB3 -0.05 0.00 0.03 -0.04 2.97 2.92 1r5sA5 ARG 49 H -0.12 -0.18 0.03 -0.55 8.46 7.64 1r5sA5 ARG 49 HA -0.12 0.19 0.50 -0.75 4.34 4.15 1r5sA5 ARG 49 HB2 -0.37 0.01 -0.07 -0.04 1.90 1.43 1r5sA5 ARG 49 HB3 -0.17 0.17 -0.17 -0.04 1.80 1.59 1r5sA5 ARG 49 HG2 -0.24 -0.08 -0.06 -0.04 1.67 1.25 1r5sA5 ARG 49 HG3 -0.64 -0.06 -0.06 -0.04 1.67 0.86 1r5sA5 ARG 49 HD2 -0.63 0.01 -0.07 -0.04 3.22 2.48 1r5sA5 ARG 49 HD3 -0.15 0.06 -0.09 -0.04 3.22 3.00 1r5sA5 ASN 50 H -0.22 0.01 0.13 -0.55 8.53 7.90 1r5sA5 ASN 50 HA -0.13 0.05 0.41 -0.75 4.76 4.34 1r5sA5 ASN 50 HB2 -0.07 0.15 -0.09 -0.04 2.88 2.84 1r5sA5 ASN 50 HB3 -0.04 0.03 0.02 -0.04 2.79 2.76 1r5sA5 ASN 50 HD21 -0.03 0.04 0.02 -0.04 7.03 7.02 1r5sA5 ASN 50 HD22 -0.03 -0.18 -0.02 -0.04 7.74 7.46 1r5sA5 TYR 51 H -0.15 0.10 0.04 -0.55 8.29 7.73 1r5sA5 TYR 51 HA -0.00 0.10 0.45 -0.75 4.56 4.35 1r5sA5 TYR 51 HB2 -0.00 0.01 0.20 -0.04 3.06 3.22 1r5sA5 TYR 51 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.97 1r5sA5 TYR 51 HD2 -0.00 0.02 -0.00 -0.04 7.15 7.12 1r5sA5 TYR 51 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 1r5sA5 ASN 52 H 0.08 0.34 0.19 -0.55 8.53 8.59 1r5sA5 ASN 52 HA 0.05 0.19 0.85 -0.75 4.76 5.10 1r5sA5 ASN 52 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 1r5sA5 ASN 52 HB3 0.02 0.04 -0.14 -0.04 2.79 2.67 1r5sA5 ASN 52 HD21 0.00 -0.01 0.11 -0.04 7.03 7.09 1r5sA5 ASN 52 HD22 0.01 0.50 0.21 -0.04 7.74 8.42 1r5sA5 LYS 53 H 0.05 0.23 -0.18 -0.55 8.42 7.97 1r5sA5 LYS 53 HA 0.02 0.17 0.65 -0.75 4.32 4.41 1r5sA5 LYS 53 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 1r5sA5 LYS 53 HB3 0.01 0.02 0.18 -0.04 1.79 1.96 1r5sA5 LYS 53 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 1r5sA5 LYS 53 HG3 0.04 0.05 -0.02 -0.04 1.46 1.49 1r5sA5 LYS 53 HD2 0.13 0.07 -0.05 -0.04 1.69 1.80 1r5sA5 LYS 53 HD3 0.10 -0.21 -0.12 -0.04 1.68 1.41 1r5sA5 LYS 53 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1r5sA5 LYS 53 HE3 0.09 -0.02 -0.04 -0.04 2.99 2.99 1r5sA5 GLN 54 H 0.02 0.43 -0.69 -0.55 8.47 7.68 1r5sA5 GLN 54 HA 0.01 0.21 0.84 -0.75 4.36 4.66 1r5sA5 GLN 54 HB2 0.02 -0.01 0.18 -0.04 2.15 2.30 1r5sA5 GLN 54 HB3 0.01 0.04 -0.07 -0.04 2.02 1.96 1r5sA5 GLN 54 HG2 0.02 -0.07 -0.15 -0.04 2.40 2.16 1r5sA5 GLN 54 HG3 0.02 0.04 -0.12 -0.04 2.39 2.28 1r5sA5 GLN 54 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 1r5sA5 GLN 54 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1r5sA5 ALA 55 H 0.01 0.18 -0.25 -0.55 8.40 7.80 1r5sA5 ALA 55 HA 0.02 0.19 0.87 -0.75 4.34 4.67 1r5sA5 ALA 55 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 1r5sA5 SER 56 H 0.03 0.18 -0.18 -0.55 8.46 7.94 1r5sA5 SER 56 HA 0.03 0.08 0.36 -0.75 4.49 4.20 1r5sA5 SER 56 HB2 -0.02 0.28 0.04 -0.04 3.95 4.21 1r5sA5 SER 56 HB3 -0.03 -0.00 -0.29 -0.04 3.93 3.57 1r5sA5 GLU 57 H 0.01 0.12 -0.06 -0.55 8.60 8.13 1r5sA5 GLU 57 HA 0.03 0.11 0.36 -0.75 4.29 4.04 1r5sA5 GLU 57 HB2 0.21 0.11 0.17 -0.04 2.09 2.55 1r5sA5 GLU 57 HB3 0.17 -0.03 0.09 -0.04 1.99 2.18 1r5sA5 GLU 57 HG2 0.09 -0.09 -0.22 -0.04 2.34 2.08 1r5sA5 GLU 57 HG3 0.13 0.04 -0.05 -0.04 2.34 2.42 1r5sA5 GLN 58 H -0.04 0.42 0.41 -0.55 8.47 8.72 1r5sA5 GLN 58 HA -0.89 -0.12 0.37 -0.75 4.36 2.96 1r5sA5 GLN 58 HB2 -0.18 0.32 0.06 -0.04 2.15 2.32 1r5sA5 GLN 58 HB3 -0.33 -0.05 0.19 -0.04 2.02 1.78 1r5sA5 GLN 58 HG2 -0.17 -0.06 -0.62 -0.04 2.40 1.51 1r5sA5 GLN 58 HG3 -0.18 0.05 -0.15 -0.04 2.39 2.07 1r5sA5 GLN 58 HE21 -0.16 0.19 0.02 -0.04 6.97 6.98 1r5sA5 GLN 58 HE22 -0.32 -0.08 0.05 -0.04 7.69 7.29 1r5sA5 ASN 59 H 0.06 0.07 -0.13 -0.55 8.53 7.99 1r5sA5 ASN 59 HA 0.01 0.25 0.57 -0.75 4.76 4.84 1r5sA5 ASN 59 HB2 0.29 -0.04 0.06 -0.04 2.88 3.15 1r5sA5 ASN 59 HB3 0.13 0.06 0.16 -0.04 2.79 3.11 1r5sA5 ASN 59 HD21 0.03 0.03 -0.07 -0.04 7.03 6.98 1r5sA5 ASN 59 HD22 0.03 0.05 -0.07 -0.04 7.74 7.71 1r5sA5 TRP 60 H -0.45 -0.03 -0.85 -0.55 7.97 6.09 1r5sA5 TRP 60 HA 0.01 0.22 0.56 -0.75 4.62 4.66 1r5sA5 TRP 60 HB2 0.04 -0.03 -0.13 -0.04 3.23 3.07 1r5sA5 TRP 60 HB3 0.03 0.17 -0.05 -0.04 3.23 3.34 1r5sA5 TRP 60 HD1 -0.00 0.06 -0.40 -0.04 7.22 6.83 1r5sA5 TRP 60 HE1 -0.03 0.05 0.06 -0.04 10.20 10.24 1r5sA5 TRP 60 HE3 -0.07 0.04 -0.06 -0.04 7.59 7.46 1r5sA5 TRP 60 HZ2 -0.18 0.12 0.04 -0.04 7.44 7.38 1r5sA5 TRP 60 HZ3 -1.24 -0.26 -0.03 -0.04 7.13 5.55 1r5sA5 TRP 60 HH2 -0.83 0.11 -0.09 -0.04 7.19 6.34 1r5sA5 ALA 61 H -1.30 -0.05 0.01 -0.55 8.40 6.51 1r5sA5 ALA 61 HA -0.66 -0.10 0.37 -0.75 4.34 3.20 1r5sA5 ALA 61 HB3 -0.20 0.10 0.04 -0.04 1.41 1.31 1r5sA5 ASN 62 H -0.09 -0.09 0.03 -0.55 8.53 7.83 1r5sA5 ASN 62 HA 0.13 0.31 0.80 -0.75 4.76 5.25 1r5sA5 ASN 62 HB2 0.66 -0.17 0.06 -0.04 2.88 3.39 1r5sA5 ASN 62 HB3 0.30 0.07 0.01 -0.04 2.79 3.14 1r5sA5 ASN 62 HD21 0.13 0.06 -0.02 -0.04 7.03 7.16 1r5sA5 ASN 62 HD22 0.13 -0.06 0.13 -0.04 7.74 7.90 1r5sA5 TYR 63 H 0.70 0.21 0.12 -0.55 8.29 8.77 1r5sA5 TYR 63 HA 0.15 0.22 0.72 -0.75 4.56 4.89 1r5sA5 TYR 63 HB2 0.12 0.05 0.21 -0.04 3.06 3.40 1r5sA5 TYR 63 HB3 0.12 0.08 0.09 -0.04 2.98 3.22 1r5sA5 TYR 63 HD2 0.14 -0.01 0.06 -0.04 7.15 7.29 1r5sA5 TYR 63 HE2 -0.50 0.04 -0.01 -0.04 6.85 6.34 1r5sA5 SER 64 H -0.01 0.00 -0.55 -0.55 8.46 7.35 1r5sA5 SER 64 HA -0.01 0.27 0.92 -0.75 4.49 4.92 1r5sA5 SER 64 HB2 -0.58 0.03 0.04 -0.04 3.95 3.39 1r5sA5 SER 64 HB3 -0.57 -0.04 0.05 -0.04 3.93 3.33 1r5sA5 ALA 65 H -0.05 0.13 -0.06 -0.55 8.40 7.88 1r5sA5 ALA 65 HA -0.06 0.14 0.47 -0.75 4.34 4.14 1r5sA5 ALA 65 HB3 -0.03 0.05 0.05 -0.04 1.41 1.44 1r5sA5 GLU 66 H 0.05 0.03 -0.45 -0.55 8.60 7.69 1r5sA5 GLU 66 HA 0.03 0.20 0.70 -0.75 4.29 4.47 1r5sA5 GLU 66 HB2 0.09 0.04 -0.05 -0.04 2.09 2.14 1r5sA5 GLU 66 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 1r5sA5 GLU 66 HG2 0.07 -0.04 -0.05 -0.04 2.34 2.28 1r5sA5 GLU 66 HG3 0.07 0.06 -0.01 -0.04 2.34 2.41 1r5sA5 GLN 67 H 0.05 0.08 -0.38 -0.55 8.47 7.67 1r5sA5 GLN 67 HA 0.07 0.11 0.41 -0.75 4.36 4.19 1r5sA5 GLN 67 HB2 0.03 0.09 0.19 -0.04 2.15 2.43 1r5sA5 GLN 67 HB3 0.06 0.04 0.03 -0.04 2.02 2.10 1r5sA5 GLN 67 HG2 0.13 0.00 0.08 -0.04 2.40 2.57 1r5sA5 GLN 67 HG3 0.12 0.11 0.23 -0.04 2.39 2.81 1r5sA5 GLN 67 HE21 0.17 0.00 0.04 -0.04 6.97 7.14 1r5sA5 GLN 67 HE22 0.17 -0.01 0.03 -0.04 7.69 7.84 1r5sA5 ASN 68 H 0.01 0.31 -0.11 -0.55 8.53 8.20 1r5sA5 ASN 68 HA 0.01 0.08 0.37 -0.75 4.76 4.47 1r5sA5 ASN 68 HB2 -0.01 0.05 0.03 -0.04 2.88 2.92 1r5sA5 ASN 68 HB3 -0.00 0.03 0.02 -0.04 2.79 2.80 1r5sA5 ASN 68 HD21 -0.03 0.01 0.07 -0.04 7.03 7.04 1r5sA5 ASN 68 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.67 1r5sA5 ARG 69 H 0.02 0.14 -0.54 -0.55 8.46 7.52 1r5sA5 ARG 69 HA 0.02 0.04 0.40 -0.75 4.34 4.05 1r5sA5 ARG 69 HB2 0.03 0.11 0.13 -0.04 1.90 2.12 1r5sA5 ARG 69 HB3 0.03 -0.00 -0.01 -0.04 1.80 1.77 1r5sA5 ARG 69 HG2 0.02 0.02 0.06 -0.04 1.67 1.72 1r5sA5 ARG 69 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 1r5sA5 ARG 69 HD2 0.01 -0.15 -0.07 -0.04 3.22 2.97 1r5sA5 ARG 69 HD3 0.01 0.33 0.14 -0.04 3.22 3.66 1r5sA5 MET 70 H 0.04 0.48 -0.17 -0.55 8.47 8.27 1r5sA5 MET 70 HA 0.06 0.02 0.50 -0.75 4.52 4.34 1r5sA5 MET 70 HB2 0.07 -0.03 0.04 -0.04 2.15 2.19 1r5sA5 MET 70 HB3 0.06 -0.01 0.08 -0.04 2.03 2.12 1r5sA5 MET 70 HG2 0.06 0.11 0.36 -0.04 2.63 3.11 1r5sA5 MET 70 HG3 0.06 0.06 0.02 -0.04 2.56 2.66 1r5sA5 MET 70 HE3 0.08 -0.00 -0.04 -0.04 2.10 2.10 1r5sA5 GLY 71 H 0.04 0.57 -0.21 -0.55 8.43 8.28 1r5sA5 GLY 71 HA2 0.04 0.04 0.39 -0.51 4.01 3.97 1r5sA5 GLY 71 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 1r5sA5 GLN 72 H 0.02 0.52 -0.12 -0.55 8.47 8.35 1r5sA5 GLN 72 HA 0.02 0.10 0.53 -0.75 4.36 4.25 1r5sA5 GLN 72 HB2 0.02 0.05 0.23 -0.04 2.15 2.40 1r5sA5 GLN 72 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 1r5sA5 GLN 72 HG2 0.01 0.00 0.02 -0.04 2.40 2.39 1r5sA5 GLN 72 HG3 0.01 0.05 0.06 -0.04 2.39 2.47 1r5sA5 GLN 72 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1r5sA5 GLN 72 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1r5sA5 ALA 73 H 0.03 0.56 0.14 -0.55 8.40 8.58 1r5sA5 ALA 73 HA 0.03 -0.01 0.35 -0.75 4.34 3.95 1r5sA5 ALA 73 HB3 0.05 -0.02 0.12 -0.04 1.41 1.52 1r5sA5 GLY 74 H 0.05 0.31 -0.86 -0.55 8.43 7.39 1r5sA5 GLY 74 HA2 0.07 -0.02 0.75 -0.51 4.01 4.30 1r5sA5 GLY 74 HA3 0.07 0.12 0.31 -0.51 4.01 3.99 1r5sA5 SER 75 H 0.03 0.35 -0.06 -0.55 8.46 8.23 1r5sA5 SER 75 HA 0.01 0.03 0.58 -0.75 4.49 4.36 1r5sA5 SER 75 HB2 0.01 -0.09 0.11 -0.04 3.95 3.94 1r5sA5 SER 75 HB3 0.01 0.07 0.23 -0.04 3.93 4.20 1r5sA5 THR 76 H 0.02 0.65 -0.11 -0.55 8.28 8.28 1r5sA5 THR 76 HA 0.00 0.03 0.37 -0.75 4.39 4.04 1r5sA5 THR 76 HB 0.01 -0.01 -0.06 -0.04 4.32 4.21 1r5sA5 THR 76 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.06 1r5sA5 ILE 77 H 0.01 0.12 -0.55 -0.55 8.25 7.28 1r5sA5 ILE 77 HA -0.02 -0.13 0.34 -0.75 4.18 3.62 1r5sA5 ILE 77 HB -0.01 0.22 0.06 -0.04 1.89 2.12 1r5sA5 ILE 77 HG12 -0.01 0.26 -0.37 -0.04 1.49 1.33 1r5sA5 ILE 77 HG13 -0.01 -0.06 -0.05 -0.04 1.21 1.05 1r5sA5 ILE 77 HG23 -0.02 -0.05 -0.06 -0.04 0.93 0.76 1r5sA5 ILE 77 HD13 -0.02 0.03 0.07 -0.04 0.88 0.92 1r5sA5 SER 78 H -0.03 -0.13 0.11 -0.55 8.46 7.87 1r5sA5 SER 78 HA -0.01 0.17 0.49 -0.75 4.49 4.39 1r5sA5 SER 78 HB2 0.01 -0.09 -0.10 -0.04 3.95 3.72 1r5sA5 SER 78 HB3 0.00 0.00 -0.02 -0.04 3.93 3.88 1r5sA5 ASN 79 H -0.01 0.07 0.16 -0.55 8.53 8.20 1r5sA5 ASN 79 HA 0.02 0.14 0.40 -0.75 4.76 4.56 1r5sA5 ASN 79 HB2 0.07 0.08 0.15 -0.04 2.88 3.13 1r5sA5 ASN 79 HB3 -0.06 -0.14 0.18 -0.04 2.79 2.73 1r5sA5 ASN 79 HD21 0.12 0.02 0.03 -0.04 7.03 7.16 1r5sA5 ASN 79 HD22 0.13 0.02 -0.01 -0.04 7.74 7.84 1r5sA5 SER 80 H -0.16 -0.01 -0.04 -0.55 8.46 7.70 1r5sA5 SER 80 HA -0.11 -0.00 0.26 -0.75 4.49 3.88 1r5sA5 SER 80 HB2 -0.01 -0.05 0.15 -0.04 3.95 3.99 1r5sA5 SER 80 HB3 -0.02 0.05 -0.23 -0.04 3.93 3.68 1r5sA5 HIS 81 H -0.55 0.05 -0.08 -0.55 8.41 7.28 1r5sA5 HIS 81 HA 0.02 0.26 0.57 -0.75 4.63 4.73 1r5sA5 HIS 81 HB2 0.01 -0.00 0.20 -0.04 3.26 3.43 1r5sA5 HIS 81 HB3 0.02 0.07 0.02 -0.04 3.20 3.28 1r5sA5 HIS 81 HD2 0.04 0.03 0.03 -0.04 6.97 7.03 1r5sA5 HIS 81 HE1 0.17 0.04 -0.00 -0.04 7.75 7.92 1r5sA5 ALA 82 H 0.06 0.52 -0.55 -0.55 8.40 7.89 1r5sA5 ALA 82 HA 0.16 -0.03 0.51 -0.75 4.34 4.24 1r5sA5 ALA 82 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 1r5sA5 GLN 83 H 0.06 0.60 -0.20 -0.55 8.47 8.39 1r5sA5 GLN 83 HA -0.01 0.25 0.88 -0.75 4.36 4.73 1r5sA5 GLN 83 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 1r5sA5 GLN 83 HB3 -0.04 0.02 -0.02 -0.04 2.02 1.95 1r5sA5 GLN 83 HG2 0.01 0.07 -0.13 -0.04 2.40 2.31 1r5sA5 GLN 83 HG3 0.04 -0.12 -0.29 -0.04 2.39 1.99 1r5sA5 GLN 83 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 1r5sA5 GLN 83 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1r5sA5 PRO 84 HA -0.28 0.13 0.43 -0.51 4.44 4.20 1r5sA5 PRO 84 HB2 -1.01 0.02 -0.00 -0.04 2.28 1.25 1r5sA5 PRO 84 HB3 -0.46 0.05 0.11 -0.04 2.02 1.68 1r5sA5 PRO 84 HG2 -0.27 0.06 0.13 -0.04 2.03 1.90 1r5sA5 PRO 84 HG3 -0.21 0.06 0.10 -0.04 2.03 1.94 1r5sA5 PRO 84 HD2 -0.06 0.12 0.36 -0.04 3.68 4.06 1r5sA5 PRO 84 HD3 -0.06 0.12 0.25 -0.04 3.65 3.92 1r5sA5 PHE 85 H -0.22 -0.11 -0.21 -0.55 8.34 7.25 1r5sA5 PHE 85 HA -0.30 0.29 0.84 -0.75 4.62 4.70 1r5sA5 PHE 85 HB2 -1.09 -0.11 -0.00 -0.04 3.15 1.90 1r5sA5 PHE 85 HB3 -1.76 0.05 -0.04 -0.04 3.06 1.26 1r5sA5 PHE 85 HD2 -0.25 0.02 -0.02 -0.04 7.28 6.99 1r5sA5 PHE 85 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.27 1r5sA5 PHE 85 HZ -0.03 -0.00 -0.04 -0.04 7.32 7.21 1r5sA5 ASP 86 H -0.02 -0.20 -0.29 -0.55 8.40 7.35 1r5sA5 ASP 86 HA 0.09 0.02 0.30 -0.75 4.63 4.28 1r5sA5 ASP 86 HB2 0.01 0.12 -0.10 -0.04 2.71 2.70 1r5sA5 ASP 86 HB3 0.02 0.13 -0.18 -0.04 2.70 2.63 1r5sA5 PHE 87 H 0.34 -0.05 -0.37 -0.55 8.34 7.72 1r5sA5 PHE 87 HA 0.04 0.24 0.84 -0.75 4.62 4.99 1r5sA5 PHE 87 HB2 0.02 -0.03 0.09 -0.04 3.15 3.18 1r5sA5 PHE 87 HB3 0.06 0.18 -0.14 -0.04 3.06 3.12 1r5sA5 PHE 87 HD2 0.01 0.00 -0.16 -0.04 7.28 7.08 1r5sA5 PHE 87 HE2 -0.16 0.00 -0.05 -0.04 7.38 7.13 1r5sA5 PHE 87 HZ -0.28 0.01 -0.03 -0.04 7.32 6.98 1r5sA5 PRO 88 HA 0.07 0.11 0.41 -0.51 4.44 4.52 1r5sA5 PRO 88 HB2 0.04 0.07 -0.04 -0.04 2.28 2.30 1r5sA5 PRO 88 HB3 0.08 -0.01 0.05 -0.04 2.02 2.09 1r5sA5 PRO 88 HG2 0.06 0.05 -0.01 -0.04 2.03 2.09 1r5sA5 PRO 88 HG3 0.07 0.09 -0.00 -0.04 2.03 2.14 1r5sA5 PRO 88 HD2 0.14 0.36 -0.28 -0.04 3.68 3.86 1r5sA5 PRO 88 HD3 0.18 -0.05 -0.31 -0.04 3.65 3.42 1r5sA5 ASP 89 H 0.07 0.20 -0.27 -0.55 8.40 7.85 1r5sA5 ASP 89 HA -0.00 0.16 0.70 -0.75 4.63 4.74 1r5sA5 ASP 89 HB2 0.01 -0.01 0.19 -0.04 2.71 2.86 1r5sA5 ASP 89 HB3 0.02 0.03 0.04 -0.04 2.70 2.75 1r5sA5 ASP 90 H -0.07 0.35 -0.84 -0.55 8.40 7.29 1r5sA5 ASP 90 HA -0.05 0.11 0.86 -0.75 4.63 4.79 1r5sA5 ASP 90 HB2 -0.23 0.20 0.13 -0.04 2.71 2.77 1r5sA5 ASP 90 HB3 -0.10 -0.01 0.09 -0.04 2.70 2.64 1r5sA5 ASN 91 H -0.06 -0.01 -0.06 -0.55 8.53 7.86 1r5sA5 ASN 91 HA -0.09 0.21 0.70 -0.75 4.76 4.82 1r5sA5 ASN 91 HB2 -0.07 0.04 0.03 -0.04 2.88 2.84 1r5sA5 ASN 91 HB3 -0.11 0.17 -0.14 -0.04 2.79 2.66 1r5sA5 ASN 91 HD21 -0.04 0.03 -0.08 -0.04 7.03 6.91 1r5sA5 ASN 91 HD22 -0.03 0.04 -0.00 -0.04 7.74 7.71 1r5sA5 GLN 92 H -0.04 0.16 0.14 -0.55 8.47 8.18 1r5sA5 GLN 92 HA -0.02 0.15 0.48 -0.75 4.36 4.21 1r5sA5 GLN 92 HB2 -0.02 -0.00 0.13 -0.04 2.15 2.21 1r5sA5 GLN 92 HB3 -0.02 0.08 0.06 -0.04 2.02 2.11 1r5sA5 GLN 92 HG2 -0.02 0.06 0.06 -0.04 2.40 2.46 1r5sA5 GLN 92 HG3 -0.02 -0.05 0.10 -0.04 2.39 2.38 1r5sA5 GLN 92 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.94 1r5sA5 GLN 92 HE22 -0.01 0.04 0.02 -0.04 7.69 7.70 1r5sA5 ASN 93 H -0.03 0.07 -0.10 -0.55 8.53 7.93 1r5sA5 ASN 93 HA -0.02 0.16 0.42 -0.75 4.76 4.57 1r5sA5 ASN 93 HB2 -0.02 0.08 0.02 -0.04 2.88 2.92 1r5sA5 ASN 93 HB3 -0.02 0.04 0.07 -0.04 2.79 2.85 1r5sA5 ASN 93 HD21 -0.01 0.06 0.08 -0.04 7.03 7.11 1r5sA5 ASN 93 HD22 -0.02 0.05 0.11 -0.04 7.74 7.84 1r5sA5 ALA 94 H -0.04 0.00 -0.66 -0.55 8.40 7.16 1r5sA5 ALA 94 HA -0.03 0.15 0.52 -0.75 4.34 4.23 1r5sA5 ALA 94 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.32 1r5sA5 LYS 95 H -0.03 0.47 -0.07 -0.55 8.42 8.24 1r5sA5 LYS 95 HA -0.01 0.03 0.63 -0.75 4.32 4.22 1r5sA5 LYS 95 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1r5sA5 LYS 95 HB3 -0.02 0.05 0.13 -0.04 1.79 1.91 1r5sA5 LYS 95 HG2 -0.02 0.04 0.35 -0.04 1.46 1.79 1r5sA5 LYS 95 HG3 -0.01 0.06 0.01 -0.04 1.46 1.48 1r5sA5 LYS 95 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 1r5sA5 LYS 95 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1r5sA5 LYS 95 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 1r5sA5 LYS 95 HE3 -0.02 -0.13 0.10 -0.04 2.99 2.91 1r5sA5 LYS 96 H -0.01 0.51 -0.02 -0.55 8.42 8.34 1r5sA5 LYS 96 HA -0.00 0.11 0.36 -0.75 4.32 4.03 1r5sA5 LYS 96 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 1r5sA5 LYS 96 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.83 1r5sA5 LYS 96 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1r5sA5 LYS 96 HG3 -0.01 0.14 0.16 -0.04 1.46 1.70 1r5sA5 LYS 96 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1r5sA5 LYS 96 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 1r5sA5 LYS 96 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1r5sA5 LYS 96 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1r5sA5 VAL 97 H -0.01 -0.10 -1.11 -0.55 8.24 6.47 1r5sA5 VAL 97 HA -0.02 0.21 0.83 -0.75 4.13 4.40 1r5sA5 VAL 97 HB -0.03 0.03 0.05 -0.04 2.12 2.14 1r5sA5 VAL 97 HG13 -0.09 -0.02 -0.04 -0.04 0.97 0.78 1r5sA5 VAL 97 HG23 -0.03 -0.03 -0.14 -0.04 0.95 0.70 1r5sA5 ALA 98 H 0.00 0.50 0.05 -0.55 8.40 8.41 1r5sA5 ALA 98 HA 0.07 0.10 0.72 -0.75 4.34 4.47 1r5sA5 ALA 98 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 1r5sA5 ALA 99 H 0.01 0.28 0.17 -0.55 8.40 8.31 1r5sA5 ALA 99 HA 0.01 0.06 0.61 -0.75 4.34 4.26 1r5sA5 ALA 99 HB3 -0.00 -0.03 0.24 -0.04 1.41 1.58 1r5sA5 GLY 100 H 0.03 0.42 -0.27 -0.55 8.43 8.07 1r5sA5 GLY 100 HA2 0.02 -0.07 0.35 -0.51 4.01 3.80 1r5sA5 GLY 100 HA3 0.03 0.23 0.41 -0.51 4.01 4.16 1r5sA5 HIS 101 H 0.11 0.24 -0.18 -0.55 8.41 8.04 1r5sA5 HIS 101 HA -0.00 0.12 0.50 -0.75 4.63 4.49 1r5sA5 HIS 101 HB2 -0.01 0.10 0.16 -0.04 3.26 3.48 1r5sA5 HIS 101 HB3 -0.01 0.03 0.20 -0.04 3.20 3.38 1r5sA5 HIS 101 HD2 -0.00 -0.02 -0.00 -0.04 6.97 6.89 1r5sA5 HIS 101 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71 1r5sA5 GLU 102 H 0.00 -0.09 -0.40 -0.55 8.60 7.57 1r5sA5 GLU 102 HA -0.11 0.17 0.63 -0.75 4.29 4.23 1r5sA5 GLU 102 HB2 -0.02 -0.10 0.06 -0.04 2.09 1.99 1r5sA5 GLU 102 HB3 -0.03 0.03 0.06 -0.04 1.99 2.00 1r5sA5 GLU 102 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1r5sA5 GLU 102 HG3 0.01 0.15 0.16 -0.04 2.34 2.62 1r5sA5 LEU 103 H -0.03 -0.01 -0.18 -0.55 8.37 7.59 1r5sA5 LEU 103 HA -0.05 0.10 0.39 -0.75 4.35 4.05 1r5sA5 LEU 103 HB2 -0.02 0.01 0.04 -0.04 1.64 1.63 1r5sA5 LEU 103 HB3 -0.03 0.23 -0.02 -0.04 1.64 1.78 1r5sA5 LEU 103 HG -0.01 -0.01 -0.19 -0.04 1.64 1.39 1r5sA5 LEU 103 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1r5sA5 LEU 103 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.58 1r5sA5 GLN 104 H -0.01 -0.07 0.08 -0.55 8.47 7.92 1r5sA5 GLN 104 HA 0.00 0.05 0.44 -0.75 4.36 4.10 1r5sA5 GLN 104 HB2 0.01 0.33 -0.02 -0.04 2.15 2.43 1r5sA5 GLN 104 HB3 0.00 0.09 0.21 -0.04 2.02 2.28 1r5sA5 GLN 104 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 1r5sA5 GLN 104 HG3 0.00 -0.08 -0.07 -0.04 2.39 2.20 1r5sA5 GLN 104 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.91 1r5sA5 GLN 104 HE22 0.01 0.05 0.03 -0.04 7.69 7.75 1r5sA5 PRO 105 HA -0.00 0.16 0.48 -0.51 4.44 4.57 1r5sA5 PRO 105 HB2 -0.00 0.03 0.23 -0.04 2.28 2.50 1r5sA5 PRO 105 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1r5sA5 PRO 105 HG2 -0.00 0.04 0.06 -0.04 2.03 2.08 1r5sA5 PRO 105 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1r5sA5 PRO 105 HD2 0.00 0.13 0.11 -0.04 3.68 3.88 1r5sA5 PRO 105 HD3 -0.00 0.09 0.18 -0.04 3.65 3.87 1r5sA5 LEU 106 H -0.00 0.41 -0.46 -0.55 8.37 7.77 1r5sA5 LEU 106 HA -0.00 0.20 0.96 -0.75 4.35 4.75 1r5sA5 LEU 106 HB2 0.00 0.08 -0.04 -0.04 1.64 1.65 1r5sA5 LEU 106 HB3 0.00 0.07 0.12 -0.04 1.64 1.78 1r5sA5 LEU 106 HG 0.00 -0.35 -0.07 -0.04 1.64 1.18 1r5sA5 LEU 106 HD13 0.00 0.00 0.09 -0.04 0.93 0.98 1r5sA5 LEU 106 HD23 0.00 0.05 -0.00 -0.04 0.89 0.90 1r5sA5 ALA 107 H -0.00 0.26 0.16 -0.55 8.40 8.27 1r5sA5 ALA 107 HA -0.00 0.12 0.32 -0.75 4.34 4.03 1r5sA5 ALA 107 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.30 1r5sA5 ILE 108 H -0.00 -0.03 -0.40 -0.55 8.25 7.27 1r5sA5 ILE 108 HA 0.00 -0.02 0.23 -0.75 4.18 3.64 1r5sA5 ILE 108 HB -0.00 0.31 0.13 -0.04 1.89 2.29 1r5sA5 ILE 108 HG12 0.00 0.03 -0.06 -0.04 1.49 1.41 1r5sA5 ILE 108 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.12 1r5sA5 ILE 108 HG23 0.00 -0.01 0.10 -0.04 0.93 0.99 1r5sA5 ILE 108 HD13 -0.00 0.02 -0.29 -0.04 0.88 0.57 1r5sA5 VAL 109 H -0.00 0.03 -0.23 -0.55 8.24 7.49 1r5sA5 VAL 109 HA -0.00 -0.10 0.40 -0.75 4.13 3.68 1r5sA5 VAL 109 HB -0.00 0.36 0.33 -0.04 2.12 2.78 1r5sA5 VAL 109 HG13 -0.00 -0.07 0.06 -0.04 0.97 0.93 1r5sA5 VAL 109 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.76 1r5sA5 ASP 110 H -0.00 0.28 0.14 -0.55 8.40 8.27 1r5sA5 ASP 110 HA -0.00 0.23 0.56 -0.75 4.63 4.67 1r5sA5 ASP 110 HB2 -0.00 0.01 0.01 -0.04 2.71 2.69 1r5sA5 ASP 110 HB3 -0.00 0.07 0.00 -0.04 2.70 2.73 1r5sA5 GLN 111 H -0.00 -0.00 0.02 -0.55 8.47 7.94 1r5sA5 GLN 111 HA -0.00 0.19 0.53 -0.75 4.36 4.33 1r5sA5 GLN 111 HB2 -0.00 -0.09 0.04 -0.04 2.15 2.05 1r5sA5 GLN 111 HB3 -0.00 0.04 0.05 -0.04 2.02 2.06 1r5sA5 GLN 111 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.37 1r5sA5 GLN 111 HG3 -0.00 0.01 0.03 -0.04 2.39 2.39 1r5sA5 GLN 111 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 1r5sA5 GLN 111 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.65 1r5sA5 ARG 112 H -0.00 -0.05 -0.42 -0.55 8.46 7.44 1r5sA5 ARG 112 HA -0.00 0.00 0.23 -0.75 4.34 3.82 1r5sA5 ARG 112 HB2 -0.00 0.20 -0.16 -0.04 1.90 1.90 1r5sA5 ARG 112 HB3 -0.00 -0.05 0.16 -0.04 1.80 1.87 1r5sA5 ARG 112 HG2 -0.00 -0.03 -0.06 -0.04 1.67 1.54 1r5sA5 ARG 112 HG3 -0.00 0.02 0.00 -0.04 1.67 1.65 1r5sA5 ARG 112 HD2 -0.00 -0.18 -0.64 -0.04 3.22 2.36 1r5sA5 ARG 112 HD3 -0.00 0.12 -0.47 -0.04 3.22 2.83 1r5sA5 PRO 113 HA -0.00 0.25 0.58 -0.51 4.44 4.76 1r5sA5 PRO 113 HB2 -0.00 -0.18 0.03 -0.04 2.28 2.09 1r5sA5 PRO 113 HB3 -0.00 0.18 0.00 -0.04 2.02 2.16 1r5sA5 PRO 113 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.03 1r5sA5 PRO 113 HG3 -0.00 0.12 0.02 -0.04 2.03 2.13 1r5sA5 PRO 113 HD2 -0.00 0.07 0.14 -0.04 3.68 3.85 1r5sA5 PRO 113 HD3 -0.00 -0.05 -0.14 -0.04 3.65 3.41 1r5sA5 SER 114 H -0.00 0.17 0.01 -0.55 8.46 8.10 1r5sA5 SER 114 HA 0.00 0.06 0.28 -0.75 4.49 4.08 1r5sA5 SER 114 HB2 -0.00 0.21 -0.08 -0.04 3.95 4.04 1r5sA5 SER 114 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 1r5sA5 SER 115 H -0.00 -0.11 -0.97 -0.55 8.46 6.83 1r5sA5 SER 115 HA -0.00 -0.02 0.21 -0.75 4.49 3.92 1r5sA5 SER 115 HB2 -0.00 0.33 0.18 -0.04 3.95 4.41 1r5sA5 SER 115 HB3 -0.00 -0.00 0.17 -0.04 3.93 4.06 1r5sA5 ARG 116 H -0.00 0.39 -0.06 -0.55 8.46 8.24 1r5sA5 ARG 116 HA -0.00 0.16 0.91 -0.75 4.34 4.66 1r5sA5 ARG 116 HB2 -0.00 0.12 0.01 -0.04 1.90 1.99 1r5sA5 ARG 116 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.83 1r5sA5 ARG 116 HG2 -0.00 0.05 -0.18 -0.04 1.67 1.49 1r5sA5 ARG 116 HG3 -0.00 0.01 -0.47 -0.04 1.67 1.16 1r5sA5 ARG 116 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 1r5sA5 ARG 116 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.15 1r5sA5 ALA 117 H -0.00 0.02 0.08 -0.55 8.40 7.95 1r5sA5 ALA 117 HA -0.00 0.14 0.40 -0.75 4.34 4.13 1r5sA5 ALA 117 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1r5sA5 SER 118 H -0.00 -0.06 -0.92 -0.55 8.46 6.93 1r5sA5 SER 118 HA -0.00 0.10 0.36 -0.75 4.49 4.19 1r5sA5 SER 118 HB2 -0.00 0.23 -0.09 -0.04 3.95 4.04 1r5sA5 SER 118 HB3 -0.00 -0.02 -0.12 -0.04 3.93 3.75 1r5sA5 SER 119 H -0.00 0.32 -0.04 -0.55 8.46 8.19 1r5sA5 SER 119 HA -0.00 0.14 0.45 -0.75 4.49 4.33 1r5sA5 SER 119 HB2 -0.00 0.24 0.30 -0.04 3.95 4.45 1r5sA5 SER 119 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.00 1r5sA5 ARG 120 H -0.00 0.00 -0.53 -0.55 8.46 7.38 1r5sA5 ARG 120 HA -0.00 0.14 0.46 -0.75 4.34 4.19 1r5sA5 ARG 120 HB2 -0.00 -0.10 0.07 -0.04 1.90 1.84 1r5sA5 ARG 120 HB3 -0.00 0.07 0.06 -0.04 1.80 1.89 1r5sA5 ARG 120 HG2 -0.00 -0.05 -0.08 -0.04 1.67 1.50 1r5sA5 ARG 120 HG3 -0.00 -0.02 -0.27 -0.04 1.67 1.34 1r5sA5 ARG 120 HD2 -0.00 0.02 -0.08 -0.04 3.22 3.12 1r5sA5 ARG 120 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.20 1r5sA5 ALA 121 H -0.00 0.22 -0.30 -0.55 8.40 7.78 1r5sA5 ALA 121 HA -0.00 0.08 0.33 -0.75 4.34 4.00 1r5sA5 ALA 121 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 1r5sA5 SER 122 H -0.00 0.53 -0.37 -0.55 8.46 8.07 1r5sA5 SER 122 HA -0.00 0.10 0.32 -0.75 4.49 4.16 1r5sA5 SER 122 HB2 -0.00 0.00 -0.04 -0.04 3.95 3.87 1r5sA5 SER 122 HB3 -0.00 -0.03 0.16 -0.04 3.93 4.03 1r5sA5 SER 123 H -0.00 0.04 -0.18 -0.55 8.46 7.77 1r5sA5 SER 123 HA -0.00 0.10 0.45 -0.75 4.49 4.28 1r5sA5 SER 123 HB2 -0.00 -0.04 0.19 -0.04 3.95 4.06 1r5sA5 SER 123 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 1r5sA5 ARG 124 H -0.00 0.55 0.14 -0.55 8.46 8.60 1r5sA5 ARG 124 HA -0.00 0.21 0.85 -0.75 4.34 4.65 1r5sA5 ARG 124 HB2 -0.00 0.02 0.07 -0.04 1.90 1.95 1r5sA5 ARG 124 HB3 -0.00 -0.00 0.04 -0.04 1.80 1.80 1r5sA5 ARG 124 HG2 -0.00 0.09 -0.20 -0.04 1.67 1.51 1r5sA5 ARG 124 HG3 -0.00 -0.12 -0.55 -0.04 1.67 0.96 1r5sA5 ARG 124 HD2 -0.00 -0.00 -0.06 -0.04 3.22 3.12 1r5sA5 ARG 124 HD3 -0.00 -0.01 -0.10 -0.04 3.22 3.07 1r5sA5 PRO 125 HA -0.00 -0.07 0.38 -0.51 4.44 4.24 1r5sA5 PRO 125 HB2 -0.00 0.05 0.00 -0.04 2.28 2.29 1r5sA5 PRO 125 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.99 1r5sA5 PRO 125 HG2 -0.00 0.06 0.01 -0.04 2.03 2.06 1r5sA5 PRO 125 HG3 -0.00 0.04 -0.02 -0.04 2.03 2.01 1r5sA5 PRO 125 HD2 -0.00 0.14 0.06 -0.04 3.68 3.84 1r5sA5 PRO 125 HD3 -0.00 0.09 -0.56 -0.04 3.65 3.13 1r5sA5 ARG 126 H -0.00 -0.08 0.16 -0.55 8.46 7.99 1r5sA5 ARG 126 HA -0.00 0.12 0.56 -0.75 4.34 4.27 1r5sA5 ARG 126 HB2 -0.00 0.18 -0.32 -0.04 1.90 1.71 1r5sA5 ARG 126 HB3 -0.00 0.03 0.05 -0.04 1.80 1.84 1r5sA5 ARG 126 HG2 -0.00 0.02 0.10 -0.04 1.67 1.75 1r5sA5 ARG 126 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.63 1r5sA5 ARG 126 HD2 -0.00 0.01 -0.21 -0.04 3.22 2.98 1r5sA5 ARG 126 HD3 -0.00 -0.09 -0.09 -0.04 3.22 3.01 1r5sA5 PRO 127 HA -0.00 0.21 0.56 -0.51 4.44 4.71 1r5sA5 PRO 127 HB2 -0.00 0.04 0.26 -0.04 2.28 2.54 1r5sA5 PRO 127 HB3 -0.00 0.12 0.14 -0.04 2.02 2.23 1r5sA5 PRO 127 HG2 -0.00 0.11 0.13 -0.04 2.03 2.23 1r5sA5 PRO 127 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 1r5sA5 PRO 127 HD2 -0.00 -0.15 0.20 -0.04 3.68 3.69 1r5sA5 PRO 127 HD3 -0.00 0.33 0.25 -0.04 3.65 4.19 1r5sA5 ASP 128 H -0.00 0.58 -0.23 -0.55 8.40 8.19 1r5sA5 ASP 128 HA -0.00 0.10 0.27 -0.75 4.63 4.24 1r5sA5 ASP 128 HB2 -0.00 0.02 -0.11 -0.04 2.71 2.57 1r5sA5 ASP 128 HB3 -0.00 0.16 0.10 -0.04 2.70 2.92 1r5sA5 ASP 129 H -0.00 -0.03 -0.33 -0.55 8.40 7.49 1r5sA5 ASP 129 HA -0.00 -0.02 0.24 -0.75 4.63 4.10 1r5sA5 ASP 129 HB2 -0.00 -0.03 -0.18 -0.04 2.71 2.45 1r5sA5 ASP 129 HB3 -0.00 0.27 0.36 -0.04 2.70 3.29 1r5sA5 LEU 130 H -0.00 -0.05 -0.37 -0.55 8.37 7.40 1r5sA5 LEU 130 HA -0.00 0.07 0.31 -0.75 4.35 3.98 1r5sA5 LEU 130 HB2 -0.00 0.27 -0.00 -0.04 1.64 1.86 1r5sA5 LEU 130 HB3 -0.00 0.01 0.14 -0.04 1.64 1.76 1r5sA5 LEU 130 HG -0.00 -0.23 -0.31 -0.04 1.64 1.06 1r5sA5 LEU 130 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.82 1r5sA5 LEU 130 HD23 -0.00 0.03 0.06 -0.04 0.89 0.93 1r5sA5 GLU 131 H -0.00 0.13 -0.98 -0.55 8.60 7.21 1r5sA5 GLU 131 HA -0.00 0.07 0.36 -0.75 4.29 3.97 1r5sA5 GLU 131 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.08 1r5sA5 GLU 131 HB3 -0.00 0.05 0.06 -0.04 1.99 2.06 1r5sA5 GLU 131 HG2 -0.00 0.14 0.02 -0.04 2.34 2.46 1r5sA5 GLU 131 HG3 -0.00 -0.06 -0.28 -0.04 2.34 1.96 1r5sA5 ILE 132 H -0.00 0.13 -0.58 -0.55 8.25 7.25 1r5sA5 ILE 132 HA -0.00 0.24 0.68 -0.75 4.18 4.34 1r5sA5 ILE 132 HB -0.00 0.02 0.01 -0.04 1.89 1.88 1r5sA5 ILE 132 HG12 -0.00 0.06 -0.17 -0.04 1.49 1.34 1r5sA5 ILE 132 HG13 -0.00 -0.02 -0.20 -0.04 1.21 0.94 1r5sA5 ILE 132 HG23 -0.00 -0.00 0.01 -0.04 0.93 0.89 1r5sA5 ILE 132 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.76