============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 19 0.840 2.154 -0.330 8.037 -99.200 -91.000 TYR 21 0.840 -2.511 -6.888 8.477 -99.200 -91.000 PHE 34 1.000 3.665 -4.236 -2.898 -99.200 -91.000 PHE 37 1.000 0.275 -2.326 -8.448 -99.200 -91.000 PHE 53 1.000 7.076 -1.412 7.362 -99.200 -91.000 TYR 56 0.840 5.579 0.293 -6.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5pA20 GLY 1 HA2 0.01 -0.03 0.17 -0.51 4.01 3.64 1x5pA20 GLY 1 HA3 0.01 -0.05 0.13 -0.51 4.01 3.59 1x5pA20 SER 2 H 0.01 0.18 0.08 -0.55 8.46 8.18 1x5pA20 SER 2 HA 0.01 0.10 0.67 -0.75 4.49 4.51 1x5pA20 SER 2 HB2 0.01 0.11 -0.09 -0.04 3.95 3.95 1x5pA20 SER 2 HB3 0.02 -0.05 -0.01 -0.04 3.93 3.85 1x5pA20 SER 3 H 0.01 0.24 0.17 -0.55 8.46 8.33 1x5pA20 SER 3 HA 0.01 0.20 0.83 -0.75 4.49 4.78 1x5pA20 SER 3 HB2 0.00 -0.05 0.06 -0.04 3.95 3.92 1x5pA20 SER 3 HB3 0.01 0.05 -0.10 -0.04 3.93 3.85 1x5pA20 GLY 4 H 0.00 0.13 0.09 -0.55 8.43 8.10 1x5pA20 GLY 4 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.82 1x5pA20 GLY 4 HA3 -0.01 0.23 0.80 -0.51 4.01 4.52 1x5pA20 SER 5 H -0.01 0.19 0.15 -0.55 8.46 8.24 1x5pA20 SER 5 HA -0.02 0.25 0.85 -0.75 4.49 4.81 1x5pA20 SER 5 HB2 -0.01 0.04 -0.11 -0.04 3.95 3.82 1x5pA20 SER 5 HB3 -0.01 -0.00 -0.05 -0.04 3.93 3.82 1x5pA20 SER 6 H -0.03 0.11 0.13 -0.55 8.46 8.12 1x5pA20 SER 6 HA -0.03 0.17 0.57 -0.75 4.49 4.45 1x5pA20 SER 6 HB2 -0.05 -0.07 0.12 -0.04 3.95 3.92 1x5pA20 SER 6 HB3 -0.04 0.05 -0.06 -0.04 3.93 3.84 1x5pA20 GLY 7 H -0.02 -0.06 0.04 -0.55 8.43 7.83 1x5pA20 GLY 7 HA2 -0.01 0.05 0.17 -0.51 4.01 3.70 1x5pA20 GLY 7 HA3 -0.01 0.25 0.83 -0.51 4.01 4.57 1x5pA20 GLU 8 H -0.02 0.04 0.08 -0.55 8.60 8.16 1x5pA20 GLU 8 HA -0.01 0.10 0.57 -0.75 4.29 4.19 1x5pA20 GLU 8 HB2 -0.01 0.08 -0.04 -0.04 2.09 2.08 1x5pA20 GLU 8 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.95 1x5pA20 GLU 8 HG2 -0.01 -0.12 0.17 -0.04 2.34 2.33 1x5pA20 GLU 8 HG3 -0.01 0.09 0.11 -0.04 2.34 2.49 1x5pA20 ARG 9 H -0.01 0.24 0.18 -0.55 8.46 8.32 1x5pA20 ARG 9 HA -0.00 0.13 0.60 -0.75 4.34 4.31 1x5pA20 ARG 9 HB2 -0.01 0.05 0.07 -0.04 1.90 1.98 1x5pA20 ARG 9 HB3 -0.00 -0.05 0.16 -0.04 1.80 1.86 1x5pA20 ARG 9 HG2 -0.00 0.00 0.02 -0.04 1.67 1.65 1x5pA20 ARG 9 HG3 -0.00 -0.01 -0.00 -0.04 1.67 1.61 1x5pA20 ARG 9 HD2 -0.00 0.00 -0.24 -0.04 3.22 2.94 1x5pA20 ARG 9 HD3 -0.00 0.01 -0.17 -0.04 3.22 3.02 1x5pA20 ARG 10 H -0.00 0.12 0.10 -0.55 8.46 8.13 1x5pA20 ARG 10 HA 0.00 0.20 0.87 -0.75 4.34 4.65 1x5pA20 ARG 10 HB2 -0.00 0.01 -0.12 -0.04 1.90 1.75 1x5pA20 ARG 10 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.83 1x5pA20 ARG 10 HG2 0.00 -0.04 -0.06 -0.04 1.67 1.53 1x5pA20 ARG 10 HG3 0.00 0.04 -0.24 -0.04 1.67 1.43 1x5pA20 ARG 10 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1x5pA20 ARG 10 HD3 0.00 0.08 0.10 -0.04 3.22 3.37 1x5pA20 ALA 11 H 0.00 0.26 0.10 -0.55 8.40 8.21 1x5pA20 ALA 11 HA 0.00 0.17 0.85 -0.75 4.34 4.61 1x5pA20 ALA 11 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36 1x5pA20 PRO 12 HA 0.01 -0.01 0.44 -0.51 4.44 4.37 1x5pA20 PRO 12 HB2 0.01 0.10 -0.02 -0.04 2.28 2.33 1x5pA20 PRO 12 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1x5pA20 PRO 12 HG2 0.02 0.19 0.05 -0.04 2.03 2.24 1x5pA20 PRO 12 HG3 0.01 0.02 0.10 -0.04 2.03 2.11 1x5pA20 PRO 12 HD2 0.01 0.12 0.25 -0.04 3.68 4.02 1x5pA20 PRO 12 HD3 0.01 0.09 0.17 -0.04 3.65 3.88 1x5pA20 ARG 13 H 0.01 -0.02 0.16 -0.55 8.46 8.07 1x5pA20 ARG 13 HA 0.02 0.24 0.82 -0.75 4.34 4.67 1x5pA20 ARG 13 HB2 0.02 -0.13 0.20 -0.04 1.90 1.94 1x5pA20 ARG 13 HB3 0.02 0.00 0.00 -0.04 1.80 1.78 1x5pA20 ARG 13 HG2 0.02 0.06 -0.02 -0.04 1.67 1.69 1x5pA20 ARG 13 HG3 0.01 0.02 -0.07 -0.04 1.67 1.59 1x5pA20 ARG 13 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1x5pA20 ARG 13 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 1x5pA20 LYS 14 H 0.02 -0.03 0.14 -0.55 8.42 8.00 1x5pA20 LYS 14 HA 0.03 -0.03 0.35 -0.75 4.32 3.91 1x5pA20 LYS 14 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 1x5pA20 LYS 14 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 1x5pA20 LYS 14 HG2 0.02 0.05 -0.21 -0.04 1.46 1.28 1x5pA20 LYS 14 HG3 0.03 -0.07 0.05 -0.04 1.46 1.43 1x5pA20 LYS 14 HD2 0.02 0.01 0.00 -0.04 1.69 1.67 1x5pA20 LYS 14 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1x5pA20 LYS 14 HE2 0.01 0.02 0.02 -0.04 2.99 3.01 1x5pA20 LYS 14 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1x5pA20 GLY 15 H 0.04 0.09 0.23 -0.55 8.43 8.25 1x5pA20 GLY 15 HA2 0.04 0.04 0.37 -0.51 4.01 3.95 1x5pA20 GLY 15 HA3 0.04 0.25 0.40 -0.51 4.01 4.19 1x5pA20 ASN 16 H 0.04 0.12 0.18 -0.55 8.53 8.33 1x5pA20 ASN 16 HA 0.09 0.14 0.98 -0.75 4.76 5.21 1x5pA20 ASN 16 HB2 0.03 0.01 0.12 -0.04 2.88 3.00 1x5pA20 ASN 16 HB3 0.04 0.01 -0.02 -0.04 2.79 2.78 1x5pA20 ASN 16 HD21 0.05 0.06 -0.02 -0.04 7.03 7.08 1x5pA20 ASN 16 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 1x5pA20 THR 17 H 0.03 0.00 0.17 -0.55 8.28 7.93 1x5pA20 THR 17 HA -0.01 0.16 0.66 -0.75 4.39 4.44 1x5pA20 THR 17 HB 0.04 0.02 -0.01 -0.04 4.32 4.33 1x5pA20 THR 17 HG23 0.04 0.00 -0.16 -0.04 1.22 1.06 1x5pA20 LEU 18 H 0.01 0.44 0.22 -0.55 8.37 8.49 1x5pA20 LEU 18 HA 0.10 0.13 0.98 -0.75 4.35 4.81 1x5pA20 LEU 18 HB2 0.08 -0.09 0.08 -0.04 1.64 1.67 1x5pA20 LEU 18 HB3 0.11 0.00 -0.06 -0.04 1.64 1.65 1x5pA20 LEU 18 HG 0.01 0.11 -0.24 -0.04 1.64 1.47 1x5pA20 LEU 18 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.86 1x5pA20 LEU 18 HD23 0.10 0.07 -0.24 -0.04 0.89 0.79 1x5pA20 TYR 19 H 0.21 0.57 0.34 -0.55 8.29 8.87 1x5pA20 TYR 19 HA 0.05 0.12 0.80 -0.75 4.56 4.78 1x5pA20 TYR 19 HB2 0.12 -0.10 0.13 -0.04 3.06 3.17 1x5pA20 TYR 19 HB3 0.05 -0.01 0.20 -0.04 2.98 3.18 1x5pA20 TYR 19 HD2 0.12 -0.02 -0.27 -0.04 7.15 6.93 1x5pA20 TYR 19 HE2 0.09 -0.00 -0.06 -0.04 6.85 6.84 1x5pA20 VAL 20 H -0.29 0.71 0.56 -0.55 8.24 8.66 1x5pA20 VAL 20 HA 0.14 0.32 0.98 -0.75 4.13 4.80 1x5pA20 VAL 20 HB -0.14 -0.09 -0.04 -0.04 2.12 1.81 1x5pA20 VAL 20 HG13 0.16 -0.00 -0.16 -0.04 0.97 0.92 1x5pA20 VAL 20 HG23 0.06 0.01 -0.15 -0.04 0.95 0.83 1x5pA20 TYR 21 H 0.15 0.31 0.34 -0.55 8.29 8.53 1x5pA20 TYR 21 HA -0.03 0.13 1.06 -0.75 4.56 4.96 1x5pA20 TYR 21 HB2 0.14 -0.00 -0.03 -0.04 3.06 3.14 1x5pA20 TYR 21 HB3 0.06 -0.01 0.16 -0.04 2.98 3.15 1x5pA20 TYR 21 HD2 0.02 0.01 0.07 -0.04 7.15 7.20 1x5pA20 TYR 21 HE2 0.01 0.06 0.00 -0.04 6.85 6.89 1x5pA20 GLY 22 H -0.16 0.63 0.40 -0.55 8.43 8.75 1x5pA20 GLY 22 HA2 -0.51 0.14 0.53 -0.51 4.01 3.66 1x5pA20 GLY 22 HA3 -0.21 -0.08 0.31 -0.51 4.01 3.53 1x5pA20 GLU 23 H -0.17 -0.04 0.17 -0.55 8.60 8.01 1x5pA20 GLU 23 HA -0.06 0.29 0.97 -0.75 4.29 4.73 1x5pA20 GLU 23 HB2 -0.04 0.01 -0.00 -0.04 2.09 2.02 1x5pA20 GLU 23 HB3 -0.06 0.10 0.01 -0.04 1.99 2.00 1x5pA20 GLU 23 HG2 -0.20 0.00 -0.02 -0.04 2.34 2.09 1x5pA20 GLU 23 HG3 -0.09 -0.12 0.13 -0.04 2.34 2.22 1x5pA20 ASP 24 H -0.07 0.02 0.13 -0.55 8.40 7.93 1x5pA20 ASP 24 HA -0.03 0.26 0.88 -0.75 4.63 4.99 1x5pA20 ASP 24 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.67 1x5pA20 ASP 24 HB3 -0.03 0.04 0.17 -0.04 2.70 2.83 1x5pA20 MET 25 H -0.05 0.20 -0.38 -0.55 8.47 7.69 1x5pA20 MET 25 HA -0.02 0.21 0.87 -0.75 4.52 4.83 1x5pA20 MET 25 HB2 -0.02 0.01 -0.19 -0.04 2.15 1.91 1x5pA20 MET 25 HB3 -0.02 0.09 -0.11 -0.04 2.03 1.94 1x5pA20 MET 25 HG2 -0.07 0.11 -0.18 -0.04 2.63 2.45 1x5pA20 MET 25 HG3 -0.08 -0.29 -0.09 -0.04 2.56 2.05 1x5pA20 MET 25 HE3 -0.08 0.01 -0.44 -0.04 2.10 1.56 1x5pA20 THR 26 H -0.01 0.15 0.09 -0.55 8.28 7.96 1x5pA20 THR 26 HA -0.02 0.32 0.84 -0.75 4.39 4.77 1x5pA20 THR 26 HB -0.01 -0.09 0.00 -0.04 4.32 4.18 1x5pA20 THR 26 HG23 -0.01 0.06 -0.16 -0.04 1.22 1.07 1x5pA20 PRO 27 HA -0.06 0.10 0.26 -0.51 4.44 4.24 1x5pA20 PRO 27 HB2 -0.02 -0.07 0.13 -0.04 2.28 2.28 1x5pA20 PRO 27 HB3 -0.04 0.11 0.03 -0.04 2.02 2.08 1x5pA20 PRO 27 HG2 -0.02 0.09 0.08 -0.04 2.03 2.14 1x5pA20 PRO 27 HG3 -0.03 0.08 0.05 -0.04 2.03 2.08 1x5pA20 PRO 27 HD2 -0.02 0.11 0.17 -0.04 3.68 3.91 1x5pA20 PRO 27 HD3 -0.03 0.25 0.15 -0.04 3.65 3.98 1x5pA20 THR 28 H -0.01 0.20 -0.05 -0.55 8.28 7.87 1x5pA20 THR 28 HA 0.00 0.07 0.32 -0.75 4.39 4.03 1x5pA20 THR 28 HB 0.00 0.00 -0.02 -0.04 4.32 4.26 1x5pA20 THR 28 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1x5pA20 LEU 29 H 0.00 0.05 -0.84 -0.55 8.37 7.04 1x5pA20 LEU 29 HA 0.03 0.07 0.39 -0.75 4.35 4.09 1x5pA20 LEU 29 HB2 0.01 -0.10 0.07 -0.04 1.64 1.58 1x5pA20 LEU 29 HB3 0.02 0.15 0.12 -0.04 1.64 1.89 1x5pA20 LEU 29 HG 0.02 -0.00 0.01 -0.04 1.64 1.63 1x5pA20 LEU 29 HD13 0.01 -0.04 0.04 -0.04 0.93 0.90 1x5pA20 LEU 29 HD23 0.05 0.03 -0.26 -0.04 0.89 0.67 1x5pA20 LEU 30 H 0.02 0.51 0.01 -0.55 8.37 8.36 1x5pA20 LEU 30 HA 0.24 0.05 0.34 -0.75 4.35 4.23 1x5pA20 LEU 30 HB2 -0.13 0.05 -0.04 -0.04 1.64 1.47 1x5pA20 LEU 30 HB3 -0.18 -0.03 -0.05 -0.04 1.64 1.33 1x5pA20 LEU 30 HG -0.04 0.17 -0.11 -0.04 1.64 1.61 1x5pA20 LEU 30 HD13 -0.17 -0.01 -0.25 -0.04 0.93 0.46 1x5pA20 LEU 30 HD23 0.07 -0.02 -0.19 -0.04 0.89 0.70 1x5pA20 ARG 31 H 0.03 0.43 -0.39 -0.55 8.46 7.98 1x5pA20 ARG 31 HA 0.05 0.02 0.34 -0.75 4.34 3.99 1x5pA20 ARG 31 HB2 0.03 0.20 0.14 -0.04 1.90 2.22 1x5pA20 ARG 31 HB3 0.04 0.01 -0.04 -0.04 1.80 1.77 1x5pA20 ARG 31 HG2 -0.00 -0.02 -0.02 -0.04 1.67 1.59 1x5pA20 ARG 31 HG3 -0.02 0.02 -0.12 -0.04 1.67 1.51 1x5pA20 ARG 31 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1x5pA20 ARG 31 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1x5pA20 GLY 32 H 0.07 0.43 -0.15 -0.55 8.43 8.24 1x5pA20 GLY 32 HA2 0.08 0.08 0.54 -0.51 4.01 4.19 1x5pA20 GLY 32 HA3 0.06 0.04 0.32 -0.51 4.01 3.92 1x5pA20 ALA 33 H 0.18 0.16 -0.68 -0.55 8.40 7.51 1x5pA20 ALA 33 HA 0.10 0.14 0.76 -0.75 4.34 4.59 1x5pA20 ALA 33 HB3 0.17 0.04 0.01 -0.04 1.41 1.58 1x5pA20 PHE 34 H 0.41 0.54 0.00 -0.55 8.34 8.73 1x5pA20 PHE 34 HA 0.39 0.10 0.70 -0.75 4.62 5.06 1x5pA20 PHE 34 HB2 0.07 0.15 0.03 -0.04 3.15 3.35 1x5pA20 PHE 34 HB3 0.14 -0.08 -0.09 -0.04 3.06 2.99 1x5pA20 PHE 34 HD2 -0.14 0.06 -0.08 -0.04 7.28 7.08 1x5pA20 PHE 34 HE2 -0.09 0.00 -0.13 -0.04 7.38 7.12 1x5pA20 PHE 34 HZ -0.07 -0.00 -0.16 -0.04 7.32 7.05 1x5pA20 SER 35 H 0.25 0.18 -0.18 -0.55 8.46 8.17 1x5pA20 SER 35 HA 0.22 0.21 0.49 -0.75 4.49 4.65 1x5pA20 SER 35 HB2 0.12 0.25 0.23 -0.04 3.95 4.51 1x5pA20 SER 35 HB3 0.09 0.03 0.03 -0.04 3.93 4.04 1x5pA20 PRO 36 HA -0.06 0.02 0.27 -0.51 4.44 4.16 1x5pA20 PRO 36 HB2 -0.37 0.02 -0.09 -0.04 2.28 1.80 1x5pA20 PRO 36 HB3 -0.19 -0.01 0.02 -0.04 2.02 1.80 1x5pA20 PRO 36 HG2 0.01 0.14 -0.02 -0.04 2.03 2.12 1x5pA20 PRO 36 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 1x5pA20 PRO 36 HD2 0.20 -0.03 -1.06 -0.04 3.68 2.75 1x5pA20 PRO 36 HD3 0.10 0.16 -0.19 -0.04 3.65 3.68 1x5pA20 PHE 37 H 0.24 0.18 -0.52 -0.55 8.34 7.70 1x5pA20 PHE 37 HA -0.12 0.05 0.47 -0.75 4.62 4.26 1x5pA20 PHE 37 HB2 -0.22 0.14 0.04 -0.04 3.15 3.07 1x5pA20 PHE 37 HB3 -0.40 -0.12 0.01 -0.04 3.06 2.51 1x5pA20 PHE 37 HD2 -0.09 0.02 -0.01 -0.04 7.28 7.17 1x5pA20 PHE 37 HE2 -0.12 0.09 -0.06 -0.04 7.38 7.25 1x5pA20 PHE 37 HZ -0.10 -0.00 -0.03 -0.04 7.32 7.15 1x5pA20 GLY 38 H 0.16 0.41 -0.14 -0.55 8.43 8.31 1x5pA20 GLY 38 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 1x5pA20 GLY 38 HA3 -0.07 -0.14 0.41 -0.51 4.01 3.70 1x5pA20 ASN 39 H 0.14 0.02 0.19 -0.55 8.53 8.34 1x5pA20 ASN 39 HA 0.14 0.23 0.89 -0.75 4.76 5.27 1x5pA20 ASN 39 HB2 0.07 0.06 0.04 -0.04 2.88 3.01 1x5pA20 ASN 39 HB3 0.10 -0.12 0.12 -0.04 2.79 2.85 1x5pA20 ASN 39 HD21 0.06 -0.09 -0.11 -0.04 7.03 6.84 1x5pA20 ASN 39 HD22 0.04 0.06 -0.14 -0.04 7.74 7.67 1x5pA20 ILE 40 H 0.11 0.20 0.13 -0.55 8.25 8.14 1x5pA20 ILE 40 HA 0.03 0.30 0.87 -0.75 4.18 4.63 1x5pA20 ILE 40 HB 0.03 0.00 0.10 -0.04 1.89 1.98 1x5pA20 ILE 40 HG12 0.01 0.02 -0.22 -0.04 1.49 1.26 1x5pA20 ILE 40 HG13 0.20 0.03 -0.26 -0.04 1.21 1.14 1x5pA20 ILE 40 HG23 -0.11 -0.03 -0.21 -0.04 0.93 0.54 1x5pA20 ILE 40 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.86 1x5pA20 ILE 41 H 0.00 0.46 0.22 -0.55 8.25 8.39 1x5pA20 ILE 41 HA 0.01 0.19 0.80 -0.75 4.18 4.43 1x5pA20 ILE 41 HB 0.01 0.01 -0.03 -0.04 1.89 1.84 1x5pA20 ILE 41 HG12 0.04 0.04 -0.16 -0.04 1.49 1.37 1x5pA20 ILE 41 HG13 -0.00 -0.02 -0.13 -0.04 1.21 1.01 1x5pA20 ILE 41 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1x5pA20 ILE 41 HD13 0.03 0.00 -0.21 -0.04 0.88 0.66 1x5pA20 ASP 42 H -0.05 0.14 0.11 -0.55 8.40 8.04 1x5pA20 ASP 42 HA -0.04 0.18 0.81 -0.75 4.63 4.83 1x5pA20 ASP 42 HB2 -0.03 -0.00 -0.18 -0.04 2.71 2.46 1x5pA20 ASP 42 HB3 -0.05 -0.03 0.09 -0.04 2.70 2.66 1x5pA20 LEU 43 H -0.05 0.24 -0.00 -0.55 8.37 8.01 1x5pA20 LEU 43 HA -0.13 0.38 0.95 -0.75 4.35 4.79 1x5pA20 LEU 43 HB2 -0.18 -0.00 -0.13 -0.04 1.64 1.29 1x5pA20 LEU 43 HB3 -0.08 0.00 0.00 -0.04 1.64 1.52 1x5pA20 LEU 43 HG -0.09 -0.04 -0.24 -0.04 1.64 1.22 1x5pA20 LEU 43 HD13 -0.24 0.01 -0.27 -0.04 0.93 0.39 1x5pA20 LEU 43 HD23 -0.11 -0.01 -0.16 -0.04 0.89 0.57 1x5pA20 SER 44 H -0.00 0.46 0.18 -0.55 8.46 8.55 1x5pA20 SER 44 HA -0.00 0.19 0.99 -0.75 4.49 4.91 1x5pA20 SER 44 HB2 0.02 0.01 -0.07 -0.04 3.95 3.87 1x5pA20 SER 44 HB3 0.21 -0.02 0.04 -0.04 3.93 4.12 1x5pA20 MET 45 H -0.00 0.20 0.18 -0.55 8.47 8.30 1x5pA20 MET 45 HA -0.11 0.26 1.07 -0.75 4.52 4.98 1x5pA20 MET 45 HB2 -0.04 -0.06 0.08 -0.04 2.15 2.09 1x5pA20 MET 45 HB3 -0.04 0.07 -0.10 -0.04 2.03 1.92 1x5pA20 MET 45 HG2 -0.11 -0.04 -0.29 -0.04 2.63 2.14 1x5pA20 MET 45 HG3 -0.06 -0.12 -0.15 -0.04 2.56 2.19 1x5pA20 MET 45 HE3 -0.05 -0.00 -0.62 -0.04 2.10 1.38 1x5pA20 ASP 46 H -0.09 0.78 0.09 -0.55 8.40 8.63 1x5pA20 ASP 46 HA 0.03 0.24 0.97 -0.75 4.63 5.11 1x5pA20 ASP 46 HB2 -0.01 0.01 0.00 -0.04 2.71 2.67 1x5pA20 ASP 46 HB3 0.05 -0.14 0.05 -0.04 2.70 2.62 1x5pA20 PRO 47 HA 0.00 0.09 0.35 -0.51 4.44 4.37 1x5pA20 PRO 47 HB2 0.01 0.04 0.05 -0.04 2.28 2.35 1x5pA20 PRO 47 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1x5pA20 PRO 47 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 1x5pA20 PRO 47 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1x5pA20 PRO 47 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 1x5pA20 PRO 47 HD3 0.00 0.24 -0.13 -0.04 3.65 3.72 1x5pA20 PRO 48 HA 0.02 0.08 0.37 -0.51 4.44 4.40 1x5pA20 PRO 48 HB2 0.04 -0.06 0.07 -0.04 2.28 2.29 1x5pA20 PRO 48 HB3 0.03 0.06 0.06 -0.04 2.02 2.12 1x5pA20 PRO 48 HG2 0.03 0.04 0.03 -0.04 2.03 2.09 1x5pA20 PRO 48 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1x5pA20 PRO 48 HD2 0.03 -0.10 -0.29 -0.04 3.68 3.27 1x5pA20 PRO 48 HD3 0.02 0.14 0.11 -0.04 3.65 3.87 1x5pA20 ARG 49 H 0.04 0.09 -0.11 -0.55 8.46 7.93 1x5pA20 ARG 49 HA 0.05 0.20 0.72 -0.75 4.34 4.56 1x5pA20 ARG 49 HB2 0.06 -0.07 0.08 -0.04 1.90 1.94 1x5pA20 ARG 49 HB3 0.05 0.03 0.15 -0.04 1.80 1.99 1x5pA20 ARG 49 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 1x5pA20 ARG 49 HG3 0.03 0.07 -0.00 -0.04 1.67 1.73 1x5pA20 ARG 49 HD2 0.04 -0.05 -0.23 -0.04 3.22 2.94 1x5pA20 ARG 49 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 1x5pA20 ASN 50 H 0.04 0.17 -0.68 -0.55 8.53 7.52 1x5pA20 ASN 50 HA 0.01 -0.06 0.26 -0.75 4.76 4.22 1x5pA20 ASN 50 HB2 0.15 0.05 -0.07 -0.04 2.88 2.97 1x5pA20 ASN 50 HB3 0.02 -0.00 0.26 -0.04 2.79 3.03 1x5pA20 ASN 50 HD21 0.08 -0.04 -0.09 -0.04 7.03 6.94 1x5pA20 ASN 50 HD22 0.04 -0.06 0.07 -0.04 7.74 7.74 1x5pA20 CYS 51 H -0.02 0.15 -0.27 -0.55 8.50 7.80 1x5pA20 CYS 51 HA 0.01 0.12 0.99 -0.75 4.58 4.95 1x5pA20 CYS 51 HB2 -0.19 -0.15 0.02 -0.04 2.97 2.60 1x5pA20 CYS 51 HB3 -0.57 0.07 0.26 -0.04 2.97 2.69 1x5pA20 ALA 52 H -0.59 0.84 0.34 -0.55 8.40 8.45 1x5pA20 ALA 52 HA -0.49 0.20 0.79 -0.75 4.34 4.08 1x5pA20 ALA 52 HB3 -0.24 -0.01 -0.22 -0.04 1.41 0.90 1x5pA20 PHE 53 H -0.19 0.64 0.27 -0.55 8.34 8.51 1x5pA20 PHE 53 HA -0.21 0.35 1.14 -0.75 4.62 5.15 1x5pA20 PHE 53 HB2 -0.14 -0.09 0.18 -0.04 3.15 3.05 1x5pA20 PHE 53 HB3 -0.14 0.01 0.01 -0.04 3.06 2.90 1x5pA20 PHE 53 HD2 -0.20 -0.00 -0.08 -0.04 7.28 6.95 1x5pA20 PHE 53 HE2 -0.30 -0.01 -0.14 -0.04 7.38 6.89 1x5pA20 PHE 53 HZ -0.15 0.00 -0.10 -0.04 7.32 7.03 1x5pA20 VAL 54 H -0.21 0.43 0.24 -0.55 8.24 8.14 1x5pA20 VAL 54 HA -0.28 0.27 1.05 -0.75 4.13 4.41 1x5pA20 VAL 54 HB -0.66 0.01 0.05 -0.04 2.12 1.48 1x5pA20 VAL 54 HG13 -0.57 -0.01 -0.13 -0.04 0.97 0.22 1x5pA20 VAL 54 HG23 -1.12 -0.01 -0.16 -0.04 0.95 -0.37 1x5pA20 THR 55 H -0.20 0.41 0.34 -0.55 8.28 8.28 1x5pA20 THR 55 HA -0.12 0.37 1.06 -0.75 4.39 4.95 1x5pA20 THR 55 HB -0.05 -0.20 0.09 -0.04 4.32 4.12 1x5pA20 THR 55 HG23 0.00 0.01 -0.27 -0.04 1.22 0.93 1x5pA20 TYR 56 H 0.04 0.63 0.21 -0.55 8.29 8.62 1x5pA20 TYR 56 HA 0.06 0.36 0.97 -0.75 4.56 5.19 1x5pA20 TYR 56 HB2 0.05 0.05 0.03 -0.04 3.06 3.16 1x5pA20 TYR 56 HB3 0.06 -0.11 -0.00 -0.04 2.98 2.89 1x5pA20 TYR 56 HD2 0.08 0.10 -0.23 -0.04 7.15 7.06 1x5pA20 TYR 56 HE2 0.08 0.12 -0.26 -0.04 6.85 6.75 1x5pA20 GLU 57 H 0.20 0.36 0.23 -0.55 8.60 8.84 1x5pA20 GLU 57 HA 0.07 0.07 0.35 -0.75 4.29 4.03 1x5pA20 GLU 57 HB2 0.07 0.03 0.09 -0.04 2.09 2.25 1x5pA20 GLU 57 HB3 0.08 -0.05 0.16 -0.04 1.99 2.14 1x5pA20 GLU 57 HG2 0.05 -0.01 -0.23 -0.04 2.34 2.11 1x5pA20 GLU 57 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 1x5pA20 LYS 58 H 0.12 0.06 -0.26 -0.55 8.42 7.78 1x5pA20 LYS 58 HA 0.05 0.22 0.99 -0.75 4.32 4.83 1x5pA20 LYS 58 HB2 0.03 -0.02 0.16 -0.04 1.87 1.99 1x5pA20 LYS 58 HB3 0.03 -0.03 0.07 -0.04 1.79 1.82 1x5pA20 LYS 58 HG2 0.04 -0.07 -0.32 -0.04 1.46 1.07 1x5pA20 LYS 58 HG3 0.02 0.04 -0.00 -0.04 1.46 1.48 1x5pA20 LYS 58 HD2 0.02 -0.04 0.04 -0.04 1.69 1.68 1x5pA20 LYS 58 HD3 0.03 0.12 0.00 -0.04 1.68 1.79 1x5pA20 LYS 58 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 1x5pA20 LYS 58 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1x5pA20 MET 59 H 0.05 0.24 0.11 -0.55 8.47 8.33 1x5pA20 MET 59 HA 0.09 0.28 0.51 -0.75 4.52 4.65 1x5pA20 MET 59 HB2 0.05 -0.11 0.13 -0.04 2.15 2.18 1x5pA20 MET 59 HB3 0.05 0.01 0.05 -0.04 2.03 2.10 1x5pA20 MET 59 HG2 0.03 -0.16 0.03 -0.04 2.63 2.49 1x5pA20 MET 59 HG3 0.03 0.03 0.02 -0.04 2.56 2.59 1x5pA20 MET 59 HE3 0.03 -0.05 0.10 -0.04 2.10 2.14 1x5pA20 GLU 60 H 0.03 -0.00 -0.57 -0.55 8.60 7.52 1x5pA20 GLU 60 HA 0.02 0.02 0.32 -0.75 4.29 3.90 1x5pA20 GLU 60 HB2 -0.00 -0.00 0.07 -0.04 2.09 2.12 1x5pA20 GLU 60 HB3 0.00 0.05 0.03 -0.04 1.99 2.03 1x5pA20 GLU 60 HG2 0.02 -0.01 0.05 -0.04 2.34 2.35 1x5pA20 GLU 60 HG3 0.02 -0.06 0.01 -0.04 2.34 2.26 1x5pA20 SER 61 H -0.02 0.39 -0.11 -0.55 8.46 8.17 1x5pA20 SER 61 HA -0.10 0.02 0.40 -0.75 4.49 4.06 1x5pA20 SER 61 HB2 -0.39 -0.01 0.03 -0.04 3.95 3.55 1x5pA20 SER 61 HB3 -1.24 -0.03 -0.09 -0.04 3.93 2.53 1x5pA20 ALA 62 H 0.15 0.20 -0.17 -0.55 8.40 8.04 1x5pA20 ALA 62 HA 0.26 -0.05 0.20 -0.75 4.34 3.99 1x5pA20 ALA 62 HB3 0.11 -0.02 0.03 -0.04 1.41 1.49 1x5pA20 ASP 63 H 0.05 0.32 -0.23 -0.55 8.40 7.99 1x5pA20 ASP 63 HA 0.03 0.05 0.35 -0.75 4.63 4.31 1x5pA20 ASP 63 HB2 0.03 0.08 0.08 -0.04 2.71 2.85 1x5pA20 ASP 63 HB3 0.02 -0.01 -0.08 -0.04 2.70 2.60 1x5pA20 GLN 64 H 0.02 0.37 -0.08 -0.55 8.47 8.22 1x5pA20 GLN 64 HA 0.05 0.02 0.38 -0.75 4.36 4.05 1x5pA20 GLN 64 HB2 0.03 0.00 0.29 -0.04 2.15 2.44 1x5pA20 GLN 64 HB3 0.20 -0.03 0.03 -0.04 2.02 2.19 1x5pA20 GLN 64 HG2 0.04 -0.03 0.03 -0.04 2.40 2.40 1x5pA20 GLN 64 HG3 0.02 0.14 -0.02 -0.04 2.39 2.49 1x5pA20 GLN 64 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1x5pA20 GLN 64 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.65 1x5pA20 ALA 65 H -0.14 0.63 0.05 -0.55 8.40 8.39 1x5pA20 ALA 65 HA -1.30 -0.04 0.39 -0.75 4.34 2.64 1x5pA20 ALA 65 HB3 -0.48 0.01 -0.01 -0.04 1.41 0.89 1x5pA20 VAL 66 H -0.05 0.56 -0.19 -0.55 8.24 8.00 1x5pA20 VAL 66 HA -0.03 -0.09 0.15 -0.75 4.13 3.41 1x5pA20 VAL 66 HB 0.02 0.21 0.05 -0.04 2.12 2.35 1x5pA20 VAL 66 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1x5pA20 VAL 66 HG23 0.05 -0.05 -0.25 -0.04 0.95 0.66 1x5pA20 ALA 67 H -0.03 0.34 -0.91 -0.55 8.40 7.25 1x5pA20 ALA 67 HA 0.01 0.05 0.71 -0.75 4.34 4.35 1x5pA20 ALA 67 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 1x5pA20 GLU 68 H 0.00 0.41 0.18 -0.55 8.60 8.64 1x5pA20 GLU 68 HA 0.07 0.17 0.83 -0.75 4.29 4.60 1x5pA20 GLU 68 HB2 0.45 -0.10 0.16 -0.04 2.09 2.55 1x5pA20 GLU 68 HB3 0.22 -0.04 0.01 -0.04 1.99 2.14 1x5pA20 GLU 68 HG2 0.11 0.03 -0.11 -0.04 2.34 2.33 1x5pA20 GLU 68 HG3 0.29 0.07 -0.07 -0.04 2.34 2.60 1x5pA20 LEU 69 H -0.14 0.36 0.26 -0.55 8.37 8.30 1x5pA20 LEU 69 HA -0.03 -0.02 0.30 -0.75 4.35 3.85 1x5pA20 LEU 69 HB2 -0.30 0.06 -0.16 -0.04 1.64 1.20 1x5pA20 LEU 69 HB3 -0.19 -0.08 -0.09 -0.04 1.64 1.25 1x5pA20 LEU 69 HG -0.93 -0.04 0.03 -0.04 1.64 0.66 1x5pA20 LEU 69 HD13 -1.36 -0.02 -0.14 -0.04 0.93 -0.62 1x5pA20 LEU 69 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 1x5pA20 ASN 70 H -0.03 0.14 -0.97 -0.55 8.53 7.13 1x5pA20 ASN 70 HA 0.01 -0.26 0.52 -0.75 4.76 4.28 1x5pA20 ASN 70 HB2 0.01 0.18 0.20 -0.04 2.88 3.23 1x5pA20 ASN 70 HB3 0.01 0.07 -0.08 -0.04 2.79 2.74 1x5pA20 ASN 70 HD21 0.01 0.11 0.09 -0.04 7.03 7.20 1x5pA20 ASN 70 HD22 0.01 -0.11 -0.00 -0.04 7.74 7.60 1x5pA20 GLY 71 H 0.03 0.08 0.49 -0.55 8.43 8.48 1x5pA20 GLY 71 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 1x5pA20 GLY 71 HA3 0.02 -0.01 0.44 -0.51 4.01 3.94 1x5pA20 THR 72 H 0.01 0.53 -0.14 -0.55 8.28 8.13 1x5pA20 THR 72 HA 0.01 0.13 0.64 -0.75 4.39 4.41 1x5pA20 THR 72 HB 0.02 0.33 -0.05 -0.04 4.32 4.57 1x5pA20 THR 72 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1x5pA20 GLN 73 H 0.01 0.19 0.07 -0.55 8.47 8.19 1x5pA20 GLN 73 HA -0.00 0.20 0.78 -0.75 4.36 4.59 1x5pA20 GLN 73 HB2 0.00 0.09 -0.09 -0.04 2.15 2.11 1x5pA20 GLN 73 HB3 0.00 -0.01 0.16 -0.04 2.02 2.13 1x5pA20 GLN 73 HG2 -0.00 -0.14 -0.25 -0.04 2.40 1.97 1x5pA20 GLN 73 HG3 -0.01 0.00 -0.25 -0.04 2.39 2.10 1x5pA20 GLN 73 HE21 -0.00 -0.08 -0.10 -0.04 6.97 6.75 1x5pA20 GLN 73 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 1x5pA20 VAL 74 H 0.00 0.56 0.08 -0.55 8.24 8.33 1x5pA20 VAL 74 HA 0.01 0.16 0.98 -0.75 4.13 4.52 1x5pA20 VAL 74 HB 0.02 0.01 0.04 -0.04 2.12 2.15 1x5pA20 VAL 74 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.74 1x5pA20 VAL 74 HG23 0.03 0.04 -0.07 -0.04 0.95 0.91 1x5pA20 GLU 75 H 0.01 0.21 0.14 -0.55 8.60 8.41 1x5pA20 GLU 75 HA 0.01 0.04 0.31 -0.75 4.29 3.89 1x5pA20 GLU 75 HB2 0.01 0.19 -0.01 -0.04 2.09 2.24 1x5pA20 GLU 75 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 1x5pA20 GLU 75 HG2 0.02 0.00 -0.00 -0.04 2.34 2.31 1x5pA20 GLU 75 HG3 0.03 0.00 -0.30 -0.04 2.34 2.03 1x5pA20 SER 76 H 0.00 0.03 -0.56 -0.55 8.46 7.38 1x5pA20 SER 76 HA -0.00 0.00 0.13 -0.75 4.49 3.86 1x5pA20 SER 76 HB2 -0.00 -0.09 -0.28 -0.04 3.95 3.54 1x5pA20 SER 76 HB3 -0.00 0.22 0.26 -0.04 3.93 4.36 1x5pA20 VAL 77 H -0.00 0.26 -0.45 -0.55 8.24 7.49 1x5pA20 VAL 77 HA -0.02 0.10 0.80 -0.75 4.13 4.25 1x5pA20 VAL 77 HB -0.01 0.11 -0.00 -0.04 2.12 2.18 1x5pA20 VAL 77 HG13 -0.05 -0.05 -0.33 -0.04 0.97 0.50 1x5pA20 VAL 77 HG23 -0.02 0.12 -0.21 -0.04 0.95 0.80 1x5pA20 GLN 78 H -0.03 0.13 0.06 -0.55 8.47 8.08 1x5pA20 GLN 78 HA -0.01 0.31 0.67 -0.75 4.36 4.58 1x5pA20 GLN 78 HB2 -0.03 -0.08 0.15 -0.04 2.15 2.15 1x5pA20 GLN 78 HB3 -0.02 0.04 -0.05 -0.04 2.02 1.96 1x5pA20 GLN 78 HG2 -0.00 0.13 -0.15 -0.04 2.40 2.34 1x5pA20 GLN 78 HG3 -0.01 -0.11 -0.09 -0.04 2.39 2.14 1x5pA20 GLN 78 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1x5pA20 GLN 78 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1x5pA20 LEU 79 H -0.01 0.54 0.41 -0.55 8.37 8.77 1x5pA20 LEU 79 HA -0.04 0.27 0.98 -0.75 4.35 4.80 1x5pA20 LEU 79 HB2 0.01 0.01 0.16 -0.04 1.64 1.78 1x5pA20 LEU 79 HB3 0.05 -0.07 -0.03 -0.04 1.64 1.56 1x5pA20 LEU 79 HG 0.01 0.13 -0.09 -0.04 1.64 1.65 1x5pA20 LEU 79 HD13 0.13 -0.04 -0.11 -0.04 0.93 0.88 1x5pA20 LEU 79 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.73 1x5pA20 LYS 80 H 0.04 0.48 0.32 -0.55 8.42 8.70 1x5pA20 LYS 80 HA 0.06 0.01 1.12 -0.75 4.32 4.75 1x5pA20 LYS 80 HB2 0.22 0.00 0.16 -0.04 1.87 2.21 1x5pA20 LYS 80 HB3 0.14 0.03 0.02 -0.04 1.79 1.94 1x5pA20 LYS 80 HG2 0.11 0.00 -0.02 -0.04 1.46 1.51 1x5pA20 LYS 80 HG3 0.06 -0.02 0.05 -0.04 1.46 1.51 1x5pA20 LYS 80 HD2 0.01 -0.04 -0.63 -0.04 1.69 0.99 1x5pA20 LYS 80 HD3 0.09 0.00 -0.12 -0.04 1.68 1.61 1x5pA20 LYS 80 HE2 0.03 -0.01 -0.10 -0.04 2.99 2.87 1x5pA20 LYS 80 HE3 0.06 -0.01 -0.06 -0.04 2.99 2.94 1x5pA20 VAL 81 H 0.05 0.19 0.05 -0.55 8.24 7.98 1x5pA20 VAL 81 HA 0.14 0.39 0.99 -0.75 4.13 4.89 1x5pA20 VAL 81 HB 0.02 0.02 -0.19 -0.04 2.12 1.93 1x5pA20 VAL 81 HG13 0.13 -0.00 -0.29 -0.04 0.97 0.77 1x5pA20 VAL 81 HG23 0.08 0.01 -0.32 -0.04 0.95 0.68 1x5pA20 ASN 82 H 0.14 0.41 0.22 -0.55 8.53 8.76 1x5pA20 ASN 82 HA 0.05 0.19 0.74 -0.75 4.76 4.99 1x5pA20 ASN 82 HB2 0.03 0.04 -0.27 -0.04 2.88 2.64 1x5pA20 ASN 82 HB3 0.02 -0.07 -0.11 -0.04 2.79 2.60 1x5pA20 ASN 82 HD21 -0.06 -0.05 -0.09 -0.04 7.03 6.79 1x5pA20 ASN 82 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.62 1x5pA20 ILE 83 H 0.04 0.20 0.08 -0.55 8.25 8.02 1x5pA20 ILE 83 HA 0.07 0.05 0.52 -0.75 4.18 4.07 1x5pA20 ILE 83 HB 0.03 0.00 0.19 -0.04 1.89 2.07 1x5pA20 ILE 83 HG12 0.03 -0.10 0.09 -0.04 1.49 1.46 1x5pA20 ILE 83 HG13 0.03 0.05 0.06 -0.04 1.21 1.31 1x5pA20 ILE 83 HG23 0.04 0.07 -0.09 -0.04 0.93 0.92 1x5pA20 ILE 83 HD13 0.05 0.01 -0.16 -0.04 0.88 0.73 1x5pA20 ALA 84 H 0.11 0.14 0.31 -0.55 8.40 8.42 1x5pA20 ALA 84 HA 0.12 -0.06 0.26 -0.75 4.34 3.90 1x5pA20 ALA 84 HB3 0.13 0.02 -0.13 -0.04 1.41 1.39 1x5pA20 ARG 85 H 0.05 0.01 0.12 -0.55 8.46 8.08 1x5pA20 ARG 85 HA 0.02 0.25 0.62 -0.75 4.34 4.48 1x5pA20 ARG 85 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 1x5pA20 ARG 85 HB3 0.01 -0.09 0.12 -0.04 1.80 1.80 1x5pA20 ARG 85 HG2 0.00 0.07 0.09 -0.04 1.67 1.79 1x5pA20 ARG 85 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 1x5pA20 ARG 85 HD2 0.00 -0.04 -0.10 -0.04 3.22 3.04 1x5pA20 ARG 85 HD3 0.01 -0.01 -0.38 -0.04 3.22 2.80 1x5pA20 LYS 86 H 0.03 0.02 0.01 -0.55 8.42 7.93 1x5pA20 LYS 86 HA 0.01 0.09 0.45 -0.75 4.32 4.11 1x5pA20 LYS 86 HB2 0.01 -0.04 0.17 -0.04 1.87 1.96 1x5pA20 LYS 86 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 1x5pA20 LYS 86 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1x5pA20 LYS 86 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 1x5pA20 LYS 86 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1x5pA20 LYS 86 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.64 1x5pA20 LYS 86 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1x5pA20 LYS 86 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1x5pA20 GLN 87 H 0.01 0.46 0.14 -0.55 8.47 8.54 1x5pA20 GLN 87 HA 0.01 0.13 0.86 -0.75 4.36 4.60 1x5pA20 GLN 87 HB2 0.02 0.19 0.03 -0.04 2.15 2.35 1x5pA20 GLN 87 HB3 0.02 -0.07 0.13 -0.04 2.02 2.06 1x5pA20 GLN 87 HG2 0.03 -0.10 -0.02 -0.04 2.40 2.26 1x5pA20 GLN 87 HG3 0.04 -0.02 -0.56 -0.04 2.39 1.81 1x5pA20 GLN 87 HE21 0.04 0.50 -0.13 -0.04 6.97 7.35 1x5pA20 GLN 87 HE22 0.05 -0.01 -0.08 -0.04 7.69 7.61 1x5pA20 PRO 88 HA 0.00 0.06 0.39 -0.51 4.44 4.39 1x5pA20 PRO 88 HB2 -0.00 0.10 0.06 -0.04 2.28 2.40 1x5pA20 PRO 88 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.05 1x5pA20 PRO 88 HG2 -0.01 0.06 -0.10 -0.04 2.03 1.94 1x5pA20 PRO 88 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.98 1x5pA20 PRO 88 HD2 -0.00 0.13 0.04 -0.04 3.68 3.81 1x5pA20 PRO 88 HD3 -0.00 0.06 -0.30 -0.04 3.65 3.36 1x5pA20 MET 89 H 0.00 0.08 0.12 -0.55 8.47 8.12 1x5pA20 MET 89 HA 0.01 0.09 0.52 -0.75 4.52 4.39 1x5pA20 MET 89 HB2 0.01 -0.03 -0.07 -0.04 2.15 2.01 1x5pA20 MET 89 HB3 0.01 0.04 0.05 -0.04 2.03 2.09 1x5pA20 MET 89 HG2 0.00 -0.02 0.07 -0.04 2.63 2.65 1x5pA20 MET 89 HG3 0.00 0.04 -0.12 -0.04 2.56 2.44 1x5pA20 MET 89 HE3 0.00 -0.01 -0.16 -0.04 2.10 1.88 1x5pA20 LEU 90 H 0.01 0.07 0.12 -0.55 8.37 8.02 1x5pA20 LEU 90 HA 0.00 0.23 0.88 -0.75 4.35 4.70 1x5pA20 LEU 90 HB2 0.01 -0.04 0.14 -0.04 1.64 1.71 1x5pA20 LEU 90 HB3 0.01 0.02 -0.03 -0.04 1.64 1.59 1x5pA20 LEU 90 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 1x5pA20 LEU 90 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 1x5pA20 LEU 90 HD23 0.01 -0.06 -0.29 -0.04 0.89 0.51 1x5pA20 ASP 91 H 0.01 0.11 0.11 -0.55 8.40 8.08 1x5pA20 ASP 91 HA 0.01 0.13 0.85 -0.75 4.63 4.86 1x5pA20 ASP 91 HB2 0.01 0.02 -0.14 -0.04 2.71 2.55 1x5pA20 ASP 91 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 1x5pA20 SER 92 H 0.01 0.12 0.06 -0.55 8.46 8.09 1x5pA20 SER 92 HA 0.01 0.13 0.66 -0.75 4.49 4.53 1x5pA20 SER 92 HB2 0.00 0.11 -0.01 -0.04 3.95 4.02 1x5pA20 SER 92 HB3 0.00 -0.03 0.03 -0.04 3.93 3.89 1x5pA20 GLY 93 H 0.00 -0.05 0.06 -0.55 8.43 7.89 1x5pA20 GLY 93 HA2 0.00 -0.02 0.38 -0.51 4.01 3.87 1x5pA20 GLY 93 HA3 0.01 0.13 0.36 -0.51 4.01 3.99 1x5pA20 PRO 94 HA 0.00 0.07 0.41 -0.51 4.44 4.41 1x5pA20 PRO 94 HB2 0.00 0.02 -0.05 -0.04 2.28 2.22 1x5pA20 PRO 94 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1x5pA20 PRO 94 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 1x5pA20 PRO 94 HG3 0.00 0.04 0.06 -0.04 2.03 2.08 1x5pA20 PRO 94 HD2 0.00 0.10 0.21 -0.04 3.68 3.96 1x5pA20 PRO 94 HD3 0.00 0.08 0.17 -0.04 3.65 3.86 1x5pA20 SER 95 H 0.00 0.18 0.12 -0.55 8.46 8.22 1x5pA20 SER 95 HA 0.00 0.11 0.79 -0.75 4.49 4.63 1x5pA20 SER 95 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1x5pA20 SER 95 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.82 1x5pA20 SER 96 H 0.00 0.13 0.09 -0.55 8.46 8.14 1x5pA20 SER 96 HA 0.00 0.20 0.88 -0.75 4.49 4.82 1x5pA20 SER 96 HB2 0.00 -0.03 0.13 -0.04 3.95 4.02 1x5pA20 SER 96 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 1x5pA20 GLY 97 H 0.00 0.12 0.06 -0.55 8.43 8.07 1x5pA20 GLY 97 HA2 0.00 0.22 0.43 -0.51 4.01 4.15 1x5pA20 GLY 97 HA3 0.00 0.08 0.15 -0.51 4.01 3.73