============================================================================= 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 2.038 -0.379 7.887 -99.200 -91.000 TYR 21 0.840 -2.634 -6.702 8.307 -99.200 -91.000 PHE 34 1.000 3.370 -4.216 -2.636 -99.200 -91.000 PHE 37 1.000 0.371 -2.445 -8.554 -99.200 -91.000 PHE 53 1.000 6.881 -1.241 7.341 -99.200 -91.000 TYR 56 0.840 5.607 0.453 -6.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5pA12 GLY 1 HA2 -0.00 -0.12 0.21 -0.51 4.01 3.59 1x5pA12 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 1x5pA12 SER 2 H 0.00 0.01 0.07 -0.55 8.46 7.99 1x5pA12 SER 2 HA 0.00 0.00 0.31 -0.75 4.49 4.05 1x5pA12 SER 2 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 1x5pA12 SER 2 HB3 0.00 0.14 0.11 -0.04 3.93 4.14 1x5pA12 SER 3 H 0.00 0.10 0.14 -0.55 8.46 8.16 1x5pA12 SER 3 HA 0.00 0.19 0.85 -0.75 4.49 4.78 1x5pA12 SER 3 HB2 0.00 0.02 -0.02 -0.04 3.95 3.91 1x5pA12 SER 3 HB3 0.00 0.25 -0.12 -0.04 3.93 4.02 1x5pA12 GLY 4 H 0.00 0.06 0.13 -0.55 8.43 8.07 1x5pA12 GLY 4 HA2 0.00 0.14 0.48 -0.51 4.01 4.12 1x5pA12 GLY 4 HA3 0.00 -0.04 0.35 -0.51 4.01 3.82 1x5pA12 SER 5 H 0.00 -0.05 0.07 -0.55 8.46 7.94 1x5pA12 SER 5 HA 0.00 0.18 0.65 -0.75 4.49 4.57 1x5pA12 SER 5 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 1x5pA12 SER 5 HB3 0.00 -0.04 0.04 -0.04 3.93 3.88 1x5pA12 SER 6 H 0.00 -0.09 0.00 -0.55 8.46 7.83 1x5pA12 SER 6 HA -0.00 0.06 0.29 -0.75 4.49 4.08 1x5pA12 SER 6 HB2 -0.00 0.01 0.09 -0.04 3.95 4.00 1x5pA12 SER 6 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 1x5pA12 GLY 7 H -0.00 0.07 0.10 -0.55 8.43 8.05 1x5pA12 GLY 7 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 1x5pA12 GLY 7 HA3 0.00 0.05 0.54 -0.51 4.01 4.09 1x5pA12 GLU 8 H 0.00 0.29 0.21 -0.55 8.60 8.55 1x5pA12 GLU 8 HA 0.00 0.09 0.88 -0.75 4.29 4.51 1x5pA12 GLU 8 HB2 0.00 0.03 0.08 -0.04 2.09 2.17 1x5pA12 GLU 8 HB3 0.00 -0.06 -0.09 -0.04 1.99 1.80 1x5pA12 GLU 8 HG2 0.00 -0.04 0.12 -0.04 2.34 2.38 1x5pA12 GLU 8 HG3 0.00 0.12 -0.12 -0.04 2.34 2.30 1x5pA12 ARG 9 H 0.00 0.04 0.13 -0.55 8.46 8.08 1x5pA12 ARG 9 HA 0.00 0.29 0.58 -0.75 4.34 4.46 1x5pA12 ARG 9 HB2 0.00 -0.04 0.11 -0.04 1.90 1.94 1x5pA12 ARG 9 HB3 0.00 -0.03 -0.03 -0.04 1.80 1.70 1x5pA12 ARG 9 HG2 0.00 0.02 0.06 -0.04 1.67 1.71 1x5pA12 ARG 9 HG3 0.00 0.07 0.00 -0.04 1.67 1.70 1x5pA12 ARG 9 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1x5pA12 ARG 9 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 1x5pA12 ARG 10 H 0.00 0.18 0.13 -0.55 8.46 8.22 1x5pA12 ARG 10 HA 0.01 0.18 0.91 -0.75 4.34 4.69 1x5pA12 ARG 10 HB2 0.00 -0.01 0.22 -0.04 1.90 2.07 1x5pA12 ARG 10 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 1x5pA12 ARG 10 HG2 0.00 0.15 -0.13 -0.04 1.67 1.65 1x5pA12 ARG 10 HG3 0.00 -0.04 0.00 -0.04 1.67 1.60 1x5pA12 ARG 10 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1x5pA12 ARG 10 HD3 0.01 0.08 0.00 -0.04 3.22 3.27 1x5pA12 ALA 11 H 0.01 0.31 0.02 -0.55 8.40 8.19 1x5pA12 ALA 11 HA 0.01 0.18 0.91 -0.75 4.34 4.69 1x5pA12 ALA 11 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 1x5pA12 PRO 12 HA 0.01 0.05 0.40 -0.51 4.44 4.40 1x5pA12 PRO 12 HB2 0.01 -0.05 0.11 -0.04 2.28 2.32 1x5pA12 PRO 12 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 1x5pA12 PRO 12 HG2 0.01 0.05 -0.03 -0.04 2.03 2.02 1x5pA12 PRO 12 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1x5pA12 PRO 12 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 1x5pA12 PRO 12 HD3 0.01 0.17 0.16 -0.04 3.65 3.96 1x5pA12 ARG 13 H 0.02 0.10 0.13 -0.55 8.46 8.16 1x5pA12 ARG 13 HA 0.02 -0.08 0.31 -0.75 4.34 3.85 1x5pA12 ARG 13 HB2 0.02 0.00 0.17 -0.04 1.90 2.05 1x5pA12 ARG 13 HB3 0.02 -0.05 0.03 -0.04 1.80 1.75 1x5pA12 ARG 13 HG2 0.01 -0.10 -0.78 -0.04 1.67 0.76 1x5pA12 ARG 13 HG3 0.02 0.16 -0.02 -0.04 1.67 1.78 1x5pA12 ARG 13 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1x5pA12 ARG 13 HD3 0.01 0.02 -0.08 -0.04 3.22 3.13 1x5pA12 LYS 14 H 0.02 -0.10 -0.30 -0.55 8.42 7.50 1x5pA12 LYS 14 HA 0.02 0.25 0.85 -0.75 4.32 4.69 1x5pA12 LYS 14 HB2 0.02 0.33 -0.01 -0.04 1.87 2.17 1x5pA12 LYS 14 HB3 0.02 -0.09 0.05 -0.04 1.79 1.73 1x5pA12 LYS 14 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 1x5pA12 LYS 14 HG3 0.01 0.03 0.06 -0.04 1.46 1.53 1x5pA12 LYS 14 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1x5pA12 LYS 14 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1x5pA12 LYS 14 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 1x5pA12 LYS 14 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 1x5pA12 GLY 15 H 0.03 -0.02 0.06 -0.55 8.43 7.96 1x5pA12 GLY 15 HA2 0.04 0.10 0.40 -0.51 4.01 4.04 1x5pA12 GLY 15 HA3 0.05 -0.00 0.37 -0.51 4.01 3.91 1x5pA12 ASN 16 H 0.04 0.21 0.44 -0.55 8.53 8.68 1x5pA12 ASN 16 HA 0.09 0.15 0.87 -0.75 4.76 5.11 1x5pA12 ASN 16 HB2 0.04 0.03 0.01 -0.04 2.88 2.92 1x5pA12 ASN 16 HB3 0.04 0.05 -0.09 -0.04 2.79 2.75 1x5pA12 ASN 16 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 1x5pA12 ASN 16 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 1x5pA12 THR 17 H 0.04 0.05 0.22 -0.55 8.28 8.03 1x5pA12 THR 17 HA -0.01 0.15 0.70 -0.75 4.39 4.47 1x5pA12 THR 17 HB 0.05 -0.00 0.00 -0.04 4.32 4.33 1x5pA12 THR 17 HG23 0.04 -0.00 -0.13 -0.04 1.22 1.09 1x5pA12 LEU 18 H -0.01 0.45 0.27 -0.55 8.37 8.53 1x5pA12 LEU 18 HA 0.10 0.10 1.04 -0.75 4.35 4.84 1x5pA12 LEU 18 HB2 0.02 -0.09 0.10 -0.04 1.64 1.63 1x5pA12 LEU 18 HB3 0.12 -0.00 -0.01 -0.04 1.64 1.70 1x5pA12 LEU 18 HG 0.01 0.11 -0.23 -0.04 1.64 1.49 1x5pA12 LEU 18 HD13 0.13 -0.03 -0.11 -0.04 0.93 0.88 1x5pA12 LEU 18 HD23 0.13 0.06 -0.16 -0.04 0.89 0.87 1x5pA12 TYR 19 H 0.20 0.58 0.37 -0.55 8.29 8.89 1x5pA12 TYR 19 HA -0.05 0.15 0.84 -0.75 4.56 4.75 1x5pA12 TYR 19 HB2 0.09 -0.09 0.12 -0.04 3.06 3.14 1x5pA12 TYR 19 HB3 0.02 -0.04 0.17 -0.04 2.98 3.09 1x5pA12 TYR 19 HD2 0.11 -0.03 -0.24 -0.04 7.15 6.95 1x5pA12 TYR 19 HE2 0.07 -0.00 -0.06 -0.04 6.85 6.82 1x5pA12 VAL 20 H -0.45 0.59 0.42 -0.55 8.24 8.26 1x5pA12 VAL 20 HA 0.12 0.31 0.96 -0.75 4.13 4.76 1x5pA12 VAL 20 HB -0.21 -0.11 -0.10 -0.04 2.12 1.67 1x5pA12 VAL 20 HG13 0.17 0.00 -0.20 -0.04 0.97 0.90 1x5pA12 VAL 20 HG23 -0.17 0.01 -0.18 -0.04 0.95 0.58 1x5pA12 TYR 21 H 0.14 0.34 0.31 -0.55 8.29 8.53 1x5pA12 TYR 21 HA -0.05 0.12 1.04 -0.75 4.56 4.91 1x5pA12 TYR 21 HB2 0.16 0.00 -0.04 -0.04 3.06 3.14 1x5pA12 TYR 21 HB3 0.07 -0.00 0.16 -0.04 2.98 3.16 1x5pA12 TYR 21 HD2 0.02 0.02 0.08 -0.04 7.15 7.22 1x5pA12 TYR 21 HE2 0.01 0.05 0.03 -0.04 6.85 6.90 1x5pA12 GLY 22 H -0.03 0.75 0.42 -0.55 8.43 9.03 1x5pA12 GLY 22 HA2 -0.45 0.21 0.64 -0.51 4.01 3.90 1x5pA12 GLY 22 HA3 -0.17 -0.10 0.24 -0.51 4.01 3.48 1x5pA12 GLU 23 H -0.16 0.02 0.11 -0.55 8.60 8.03 1x5pA12 GLU 23 HA -0.04 0.31 1.05 -0.75 4.29 4.86 1x5pA12 GLU 23 HB2 -0.06 -0.08 0.16 -0.04 2.09 2.06 1x5pA12 GLU 23 HB3 -0.03 0.04 0.08 -0.04 1.99 2.05 1x5pA12 GLU 23 HG2 -0.07 0.01 0.01 -0.04 2.34 2.24 1x5pA12 GLU 23 HG3 -0.16 0.12 -0.19 -0.04 2.34 2.07 1x5pA12 ASP 24 H -0.05 0.07 0.10 -0.55 8.40 7.97 1x5pA12 ASP 24 HA -0.02 0.26 0.87 -0.75 4.63 4.99 1x5pA12 ASP 24 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.70 1x5pA12 ASP 24 HB3 -0.02 0.05 0.22 -0.04 2.70 2.91 1x5pA12 MET 25 H -0.03 0.27 -0.44 -0.55 8.47 7.73 1x5pA12 MET 25 HA -0.01 0.21 0.87 -0.75 4.52 4.84 1x5pA12 MET 25 HB2 -0.00 0.00 -0.18 -0.04 2.15 1.92 1x5pA12 MET 25 HB3 -0.01 0.08 -0.14 -0.04 2.03 1.91 1x5pA12 MET 25 HG2 -0.05 0.07 -0.23 -0.04 2.63 2.39 1x5pA12 MET 25 HG3 -0.07 -0.25 -0.19 -0.04 2.56 2.02 1x5pA12 MET 25 HE3 -0.05 -0.00 -0.41 -0.04 2.10 1.60 1x5pA12 THR 26 H 0.00 0.15 0.09 -0.55 8.28 7.97 1x5pA12 THR 26 HA -0.01 0.32 0.86 -0.75 4.39 4.80 1x5pA12 THR 26 HB -0.00 -0.06 0.02 -0.04 4.32 4.24 1x5pA12 THR 26 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.06 1x5pA12 PRO 27 HA -0.03 0.10 0.25 -0.51 4.44 4.24 1x5pA12 PRO 27 HB2 -0.01 -0.04 0.10 -0.04 2.28 2.29 1x5pA12 PRO 27 HB3 -0.03 0.11 -0.00 -0.04 2.02 2.06 1x5pA12 PRO 27 HG2 -0.01 0.09 0.08 -0.04 2.03 2.15 1x5pA12 PRO 27 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 1x5pA12 PRO 27 HD2 -0.01 0.11 0.17 -0.04 3.68 3.92 1x5pA12 PRO 27 HD3 -0.01 0.24 0.15 -0.04 3.65 3.99 1x5pA12 THR 28 H -0.00 0.19 -0.08 -0.55 8.28 7.84 1x5pA12 THR 28 HA 0.01 0.08 0.30 -0.75 4.39 4.02 1x5pA12 THR 28 HB 0.01 -0.01 -0.03 -0.04 4.32 4.25 1x5pA12 THR 28 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1x5pA12 LEU 29 H 0.02 0.08 -0.72 -0.55 8.37 7.21 1x5pA12 LEU 29 HA 0.04 0.07 0.40 -0.75 4.35 4.10 1x5pA12 LEU 29 HB2 0.02 -0.08 0.08 -0.04 1.64 1.61 1x5pA12 LEU 29 HB3 0.03 0.13 0.12 -0.04 1.64 1.87 1x5pA12 LEU 29 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 1x5pA12 LEU 29 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1x5pA12 LEU 29 HD23 0.05 0.02 -0.33 -0.04 0.89 0.60 1x5pA12 LEU 30 H 0.04 0.47 0.01 -0.55 8.37 8.35 1x5pA12 LEU 30 HA 0.27 0.02 0.31 -0.75 4.35 4.20 1x5pA12 LEU 30 HB2 -0.06 0.08 -0.03 -0.04 1.64 1.59 1x5pA12 LEU 30 HB3 -0.08 -0.04 -0.05 -0.04 1.64 1.43 1x5pA12 LEU 30 HG -0.00 0.15 -0.16 -0.04 1.64 1.59 1x5pA12 LEU 30 HD13 -0.13 -0.01 -0.24 -0.04 0.93 0.51 1x5pA12 LEU 30 HD23 0.13 -0.02 -0.19 -0.04 0.89 0.78 1x5pA12 ARG 31 H 0.05 0.48 -0.50 -0.55 8.46 7.94 1x5pA12 ARG 31 HA 0.06 -0.00 0.34 -0.75 4.34 3.99 1x5pA12 ARG 31 HB2 0.03 0.29 0.11 -0.04 1.90 2.29 1x5pA12 ARG 31 HB3 0.04 -0.01 -0.02 -0.04 1.80 1.77 1x5pA12 ARG 31 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.55 1x5pA12 ARG 31 HG3 -0.00 0.01 -0.18 -0.04 1.67 1.46 1x5pA12 ARG 31 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1x5pA12 ARG 31 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1x5pA12 GLY 32 H 0.08 0.45 -0.21 -0.55 8.43 8.21 1x5pA12 GLY 32 HA2 0.08 0.11 0.67 -0.51 4.01 4.36 1x5pA12 GLY 32 HA3 0.06 0.03 0.32 -0.51 4.01 3.91 1x5pA12 ALA 33 H 0.18 0.20 -0.43 -0.55 8.40 7.81 1x5pA12 ALA 33 HA 0.09 0.15 0.72 -0.75 4.34 4.55 1x5pA12 ALA 33 HB3 0.12 0.02 -0.04 -0.04 1.41 1.47 1x5pA12 PHE 34 H 0.43 0.58 0.03 -0.55 8.34 8.82 1x5pA12 PHE 34 HA 0.37 0.13 0.65 -0.75 4.62 5.02 1x5pA12 PHE 34 HB2 0.04 0.13 0.01 -0.04 3.15 3.29 1x5pA12 PHE 34 HB3 0.07 -0.06 -0.11 -0.04 3.06 2.92 1x5pA12 PHE 34 HD2 -0.07 0.08 -0.04 -0.04 7.28 7.21 1x5pA12 PHE 34 HE2 -0.07 -0.01 -0.15 -0.04 7.38 7.11 1x5pA12 PHE 34 HZ -0.06 -0.01 -0.18 -0.04 7.32 7.02 1x5pA12 SER 35 H 0.28 0.20 -0.21 -0.55 8.46 8.18 1x5pA12 SER 35 HA 0.25 -0.01 0.26 -0.75 4.49 4.24 1x5pA12 SER 35 HB2 0.12 -0.05 0.18 -0.04 3.95 4.16 1x5pA12 SER 35 HB3 0.13 0.06 0.23 -0.04 3.93 4.31 1x5pA12 PRO 36 HA -0.03 0.03 0.25 -0.51 4.44 4.17 1x5pA12 PRO 36 HB2 -0.28 0.05 -0.17 -0.04 2.28 1.84 1x5pA12 PRO 36 HB3 -0.14 -0.02 0.04 -0.04 2.02 1.85 1x5pA12 PRO 36 HG2 0.03 0.10 -0.03 -0.04 2.03 2.09 1x5pA12 PRO 36 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 1x5pA12 PRO 36 HD2 0.22 -0.09 -1.17 -0.04 3.68 2.60 1x5pA12 PRO 36 HD3 0.11 0.10 -0.21 -0.04 3.65 3.61 1x5pA12 PHE 37 H 0.32 0.26 -1.07 -0.55 8.34 7.30 1x5pA12 PHE 37 HA -0.08 0.09 0.66 -0.75 4.62 4.54 1x5pA12 PHE 37 HB2 -0.05 0.23 0.06 -0.04 3.15 3.34 1x5pA12 PHE 37 HB3 -0.32 -0.13 0.03 -0.04 3.06 2.60 1x5pA12 PHE 37 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.18 1x5pA12 PHE 37 HE2 -0.11 0.09 -0.06 -0.04 7.38 7.26 1x5pA12 PHE 37 HZ -0.09 -0.02 -0.04 -0.04 7.32 7.13 1x5pA12 GLY 38 H 0.20 0.37 -0.03 -0.55 8.43 8.41 1x5pA12 GLY 38 HA2 0.03 0.06 0.35 -0.51 4.01 3.94 1x5pA12 GLY 38 HA3 -0.02 -0.15 0.44 -0.51 4.01 3.76 1x5pA12 ASN 39 H 0.20 0.06 0.19 -0.55 8.53 8.43 1x5pA12 ASN 39 HA 0.14 0.25 0.99 -0.75 4.76 5.38 1x5pA12 ASN 39 HB2 0.08 0.06 -0.06 -0.04 2.88 2.91 1x5pA12 ASN 39 HB3 0.11 -0.12 0.08 -0.04 2.79 2.81 1x5pA12 ASN 39 HD21 0.06 -0.06 -0.09 -0.04 7.03 6.90 1x5pA12 ASN 39 HD22 0.04 0.06 -0.09 -0.04 7.74 7.70 1x5pA12 ILE 40 H 0.10 0.22 0.11 -0.55 8.25 8.13 1x5pA12 ILE 40 HA -0.00 0.32 0.94 -0.75 4.18 4.68 1x5pA12 ILE 40 HB 0.02 0.02 0.13 -0.04 1.89 2.02 1x5pA12 ILE 40 HG12 -0.10 0.01 -0.21 -0.04 1.49 1.15 1x5pA12 ILE 40 HG13 0.17 -0.04 -0.36 -0.04 1.21 0.93 1x5pA12 ILE 40 HG23 -0.10 -0.03 -0.23 -0.04 0.93 0.54 1x5pA12 ILE 40 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.84 1x5pA12 ILE 41 H -0.00 0.55 0.24 -0.55 8.25 8.48 1x5pA12 ILE 41 HA 0.01 0.16 0.74 -0.75 4.18 4.33 1x5pA12 ILE 41 HB 0.00 0.02 0.00 -0.04 1.89 1.87 1x5pA12 ILE 41 HG12 0.03 0.03 -0.18 -0.04 1.49 1.33 1x5pA12 ILE 41 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.03 1x5pA12 ILE 41 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 1x5pA12 ILE 41 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 1x5pA12 ASP 42 H -0.06 0.16 0.09 -0.55 8.40 8.05 1x5pA12 ASP 42 HA -0.04 0.16 0.76 -0.75 4.63 4.76 1x5pA12 ASP 42 HB2 -0.03 0.03 -0.21 -0.04 2.71 2.46 1x5pA12 ASP 42 HB3 -0.05 -0.06 0.08 -0.04 2.70 2.63 1x5pA12 LEU 43 H -0.05 0.24 0.03 -0.55 8.37 8.05 1x5pA12 LEU 43 HA -0.12 0.41 1.04 -0.75 4.35 4.93 1x5pA12 LEU 43 HB2 -0.16 -0.01 -0.10 -0.04 1.64 1.33 1x5pA12 LEU 43 HB3 -0.07 0.00 0.01 -0.04 1.64 1.54 1x5pA12 LEU 43 HG -0.07 -0.04 -0.26 -0.04 1.64 1.23 1x5pA12 LEU 43 HD13 -0.19 0.01 -0.23 -0.04 0.93 0.48 1x5pA12 LEU 43 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.58 1x5pA12 SER 44 H -0.02 0.50 0.25 -0.55 8.46 8.65 1x5pA12 SER 44 HA -0.01 0.19 0.99 -0.75 4.49 4.91 1x5pA12 SER 44 HB2 0.00 0.01 -0.08 -0.04 3.95 3.85 1x5pA12 SER 44 HB3 0.16 -0.02 0.01 -0.04 3.93 4.04 1x5pA12 MET 45 H 0.01 0.23 0.20 -0.55 8.47 8.36 1x5pA12 MET 45 HA -0.06 0.25 1.07 -0.75 4.52 5.03 1x5pA12 MET 45 HB2 -0.02 -0.06 0.06 -0.04 2.15 2.08 1x5pA12 MET 45 HB3 -0.02 0.06 -0.07 -0.04 2.03 1.95 1x5pA12 MET 45 HG2 -0.08 0.02 -0.30 -0.04 2.63 2.23 1x5pA12 MET 45 HG3 -0.04 -0.14 -0.16 -0.04 2.56 2.18 1x5pA12 MET 45 HE3 -0.03 0.02 -0.67 -0.04 2.10 1.38 1x5pA12 ASP 46 H -0.04 0.78 0.17 -0.55 8.40 8.77 1x5pA12 ASP 46 HA 0.03 0.23 0.98 -0.75 4.63 5.11 1x5pA12 ASP 46 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 1x5pA12 ASP 46 HB3 0.05 -0.11 0.07 -0.04 2.70 2.67 1x5pA12 PRO 47 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1x5pA12 PRO 47 HB2 0.01 0.04 0.06 -0.04 2.28 2.36 1x5pA12 PRO 47 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1x5pA12 PRO 47 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1x5pA12 PRO 47 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1x5pA12 PRO 47 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1x5pA12 PRO 47 HD3 0.01 0.16 -0.13 -0.04 3.65 3.65 1x5pA12 PRO 48 HA 0.02 0.08 0.37 -0.51 4.44 4.40 1x5pA12 PRO 48 HB2 0.03 -0.06 0.08 -0.04 2.28 2.30 1x5pA12 PRO 48 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1x5pA12 PRO 48 HG2 0.02 0.04 0.04 -0.04 2.03 2.10 1x5pA12 PRO 48 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 1x5pA12 PRO 48 HD2 0.02 -0.10 -0.27 -0.04 3.68 3.30 1x5pA12 PRO 48 HD3 0.02 0.14 0.12 -0.04 3.65 3.88 1x5pA12 ARG 49 H 0.04 0.09 -0.09 -0.55 8.46 7.95 1x5pA12 ARG 49 HA 0.04 0.15 0.62 -0.75 4.34 4.39 1x5pA12 ARG 49 HB2 0.05 -0.05 0.09 -0.04 1.90 1.95 1x5pA12 ARG 49 HB3 0.05 0.02 0.10 -0.04 1.80 1.92 1x5pA12 ARG 49 HG2 0.07 -0.01 0.02 -0.04 1.67 1.71 1x5pA12 ARG 49 HG3 0.03 0.05 0.02 -0.04 1.67 1.73 1x5pA12 ARG 49 HD2 0.04 -0.04 -0.14 -0.04 3.22 3.03 1x5pA12 ARG 49 HD3 0.06 -0.02 0.00 -0.04 3.22 3.22 1x5pA12 ASN 50 H 0.04 0.14 -0.57 -0.55 8.53 7.60 1x5pA12 ASN 50 HA 0.04 -0.05 0.30 -0.75 4.76 4.30 1x5pA12 ASN 50 HB2 0.20 0.10 -0.00 -0.04 2.88 3.14 1x5pA12 ASN 50 HB3 0.08 0.16 0.40 -0.04 2.79 3.39 1x5pA12 ASN 50 HD21 0.02 0.07 0.19 -0.04 7.03 7.27 1x5pA12 ASN 50 HD22 0.03 -0.09 0.11 -0.04 7.74 7.75 1x5pA12 CYS 51 H -0.00 0.14 -0.17 -0.55 8.50 7.92 1x5pA12 CYS 51 HA 0.03 0.10 1.01 -0.75 4.58 4.96 1x5pA12 CYS 51 HB2 -0.14 -0.13 -0.00 -0.04 2.97 2.66 1x5pA12 CYS 51 HB3 -0.58 0.09 0.26 -0.04 2.97 2.70 1x5pA12 ALA 52 H -0.62 0.90 0.39 -0.55 8.40 8.52 1x5pA12 ALA 52 HA -0.38 0.11 0.71 -0.75 4.34 4.02 1x5pA12 ALA 52 HB3 -0.22 0.01 -0.14 -0.04 1.41 1.01 1x5pA12 PHE 53 H -0.14 0.56 0.29 -0.55 8.34 8.50 1x5pA12 PHE 53 HA -0.23 0.30 1.05 -0.75 4.62 4.99 1x5pA12 PHE 53 HB2 -0.15 -0.08 0.13 -0.04 3.15 3.00 1x5pA12 PHE 53 HB3 -0.14 0.02 0.01 -0.04 3.06 2.91 1x5pA12 PHE 53 HD2 -0.17 -0.02 -0.11 -0.04 7.28 6.94 1x5pA12 PHE 53 HE2 -0.15 -0.02 -0.12 -0.04 7.38 7.04 1x5pA12 PHE 53 HZ -0.13 -0.00 -0.08 -0.04 7.32 7.06 1x5pA12 VAL 54 H -0.25 0.49 0.30 -0.55 8.24 8.24 1x5pA12 VAL 54 HA -0.29 0.29 1.14 -0.75 4.13 4.52 1x5pA12 VAL 54 HB -0.77 -0.00 0.07 -0.04 2.12 1.38 1x5pA12 VAL 54 HG13 -0.56 0.01 -0.18 -0.04 0.97 0.20 1x5pA12 VAL 54 HG23 -1.11 -0.00 -0.14 -0.04 0.95 -0.35 1x5pA12 THR 55 H -0.20 0.51 0.36 -0.55 8.28 8.39 1x5pA12 THR 55 HA -0.11 0.33 1.09 -0.75 4.39 4.95 1x5pA12 THR 55 HB -0.06 -0.18 0.14 -0.04 4.32 4.18 1x5pA12 THR 55 HG23 -0.00 0.02 -0.30 -0.04 1.22 0.90 1x5pA12 TYR 56 H 0.03 0.63 0.28 -0.55 8.29 8.68 1x5pA12 TYR 56 HA 0.04 0.37 0.97 -0.75 4.56 5.19 1x5pA12 TYR 56 HB2 0.05 0.15 0.20 -0.04 3.06 3.42 1x5pA12 TYR 56 HB3 0.06 -0.20 0.13 -0.04 2.98 2.92 1x5pA12 TYR 56 HD2 0.07 0.10 -0.19 -0.04 7.15 7.09 1x5pA12 TYR 56 HE2 0.11 0.06 -0.23 -0.04 6.85 6.75 1x5pA12 GLU 57 H 0.20 0.31 0.27 -0.55 8.60 8.83 1x5pA12 GLU 57 HA 0.07 0.09 0.36 -0.75 4.29 4.05 1x5pA12 GLU 57 HB2 0.07 0.01 0.09 -0.04 2.09 2.22 1x5pA12 GLU 57 HB3 0.08 -0.06 0.11 -0.04 1.99 2.09 1x5pA12 GLU 57 HG2 0.04 -0.01 -0.10 -0.04 2.34 2.23 1x5pA12 GLU 57 HG3 0.04 0.03 0.09 -0.04 2.34 2.45 1x5pA12 LYS 58 H 0.14 -0.00 -0.47 -0.55 8.42 7.53 1x5pA12 LYS 58 HA 0.05 0.28 0.86 -0.75 4.32 4.76 1x5pA12 LYS 58 HB2 0.02 -0.05 -0.00 -0.04 1.87 1.81 1x5pA12 LYS 58 HB3 0.03 -0.12 0.13 -0.04 1.79 1.79 1x5pA12 LYS 58 HG2 0.03 0.21 -0.17 -0.04 1.46 1.49 1x5pA12 LYS 58 HG3 0.04 -0.06 -0.24 -0.04 1.46 1.16 1x5pA12 LYS 58 HD2 0.02 0.05 -0.04 -0.04 1.69 1.68 1x5pA12 LYS 58 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 1x5pA12 LYS 58 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1x5pA12 LYS 58 HE3 0.02 -0.08 0.06 -0.04 2.99 2.95 1x5pA12 MET 59 H 0.04 0.19 0.16 -0.55 8.47 8.31 1x5pA12 MET 59 HA 0.07 0.46 0.70 -0.75 4.52 5.00 1x5pA12 MET 59 HB2 0.04 0.01 0.06 -0.04 2.15 2.22 1x5pA12 MET 59 HB3 0.04 0.10 -0.09 -0.04 2.03 2.03 1x5pA12 MET 59 HG2 0.02 0.04 -0.16 -0.04 2.63 2.50 1x5pA12 MET 59 HG3 0.02 -0.09 0.05 -0.04 2.56 2.50 1x5pA12 MET 59 HE3 0.02 0.01 0.07 -0.04 2.10 2.16 1x5pA12 GLU 60 H 0.02 0.08 -0.02 -0.55 8.60 8.14 1x5pA12 GLU 60 HA 0.01 0.10 0.41 -0.75 4.29 4.06 1x5pA12 GLU 60 HB2 -0.00 0.09 0.06 -0.04 2.09 2.19 1x5pA12 GLU 60 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 1x5pA12 GLU 60 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 1x5pA12 GLU 60 HG3 -0.01 -0.05 -0.09 -0.04 2.34 2.15 1x5pA12 SER 61 H -0.01 0.07 -0.69 -0.55 8.46 7.28 1x5pA12 SER 61 HA -0.15 0.19 0.65 -0.75 4.49 4.42 1x5pA12 SER 61 HB2 -0.23 0.05 0.01 -0.04 3.95 3.75 1x5pA12 SER 61 HB3 -1.47 0.02 -0.10 -0.04 3.93 2.34 1x5pA12 ALA 62 H 0.09 0.16 -0.17 -0.55 8.40 7.92 1x5pA12 ALA 62 HA 0.30 0.04 0.29 -0.75 4.34 4.22 1x5pA12 ALA 62 HB3 0.11 0.05 0.05 -0.04 1.41 1.58 1x5pA12 ASP 63 H 0.04 0.33 -0.14 -0.55 8.40 8.08 1x5pA12 ASP 63 HA 0.03 0.07 0.33 -0.75 4.63 4.30 1x5pA12 ASP 63 HB2 0.03 -0.01 0.05 -0.04 2.71 2.73 1x5pA12 ASP 63 HB3 0.02 0.02 0.04 -0.04 2.70 2.75 1x5pA12 GLN 64 H 0.01 0.13 -0.48 -0.55 8.47 7.58 1x5pA12 GLN 64 HA 0.04 0.06 0.35 -0.75 4.36 4.06 1x5pA12 GLN 64 HB2 -0.00 0.02 0.25 -0.04 2.15 2.38 1x5pA12 GLN 64 HB3 0.22 0.00 0.03 -0.04 2.02 2.23 1x5pA12 GLN 64 HG2 0.05 -0.05 0.05 -0.04 2.40 2.41 1x5pA12 GLN 64 HG3 0.02 0.24 0.17 -0.04 2.39 2.78 1x5pA12 GLN 64 HE21 0.00 0.08 0.01 -0.04 6.97 7.03 1x5pA12 GLN 64 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1x5pA12 ALA 65 H -0.17 0.62 0.01 -0.55 8.40 8.31 1x5pA12 ALA 65 HA -1.26 -0.01 0.39 -0.75 4.34 2.71 1x5pA12 ALA 65 HB3 -0.30 0.03 0.04 -0.04 1.41 1.14 1x5pA12 VAL 66 H -0.03 0.50 -0.26 -0.55 8.24 7.91 1x5pA12 VAL 66 HA -0.01 -0.06 0.15 -0.75 4.13 3.46 1x5pA12 VAL 66 HB 0.03 0.16 0.00 -0.04 2.12 2.27 1x5pA12 VAL 66 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 1x5pA12 VAL 66 HG23 0.07 -0.08 -0.28 -0.04 0.95 0.61 1x5pA12 ALA 67 H -0.03 0.32 -0.94 -0.55 8.40 7.21 1x5pA12 ALA 67 HA 0.01 0.06 0.72 -0.75 4.34 4.38 1x5pA12 ALA 67 HB3 0.03 0.01 0.13 -0.04 1.41 1.53 1x5pA12 GLU 68 H -0.01 0.40 0.16 -0.55 8.60 8.60 1x5pA12 GLU 68 HA 0.06 0.17 0.82 -0.75 4.29 4.58 1x5pA12 GLU 68 HB2 0.39 -0.09 0.14 -0.04 2.09 2.49 1x5pA12 GLU 68 HB3 0.21 -0.03 0.00 -0.04 1.99 2.14 1x5pA12 GLU 68 HG2 0.11 0.02 -0.11 -0.04 2.34 2.32 1x5pA12 GLU 68 HG3 0.29 0.05 -0.06 -0.04 2.34 2.58 1x5pA12 LEU 69 H -0.16 0.34 0.27 -0.55 8.37 8.27 1x5pA12 LEU 69 HA -0.06 -0.01 0.30 -0.75 4.35 3.82 1x5pA12 LEU 69 HB2 -0.30 0.08 -0.13 -0.04 1.64 1.25 1x5pA12 LEU 69 HB3 -0.25 -0.09 -0.10 -0.04 1.64 1.16 1x5pA12 LEU 69 HG -0.92 -0.03 0.04 -0.04 1.64 0.70 1x5pA12 LEU 69 HD13 -1.66 -0.02 -0.17 -0.04 0.93 -0.97 1x5pA12 LEU 69 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.77 1x5pA12 ASN 70 H -0.03 0.14 -0.90 -0.55 8.53 7.18 1x5pA12 ASN 70 HA 0.01 -0.26 0.49 -0.75 4.76 4.25 1x5pA12 ASN 70 HB2 0.01 0.22 0.18 -0.04 2.88 3.25 1x5pA12 ASN 70 HB3 0.00 0.07 -0.13 -0.04 2.79 2.69 1x5pA12 ASN 70 HD21 0.01 0.11 0.07 -0.04 7.03 7.17 1x5pA12 ASN 70 HD22 0.01 -0.11 -0.02 -0.04 7.74 7.59 1x5pA12 GLY 71 H 0.02 0.01 0.45 -0.55 8.43 8.35 1x5pA12 GLY 71 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 1x5pA12 GLY 71 HA3 0.01 -0.03 0.40 -0.51 4.01 3.87 1x5pA12 THR 72 H -0.01 0.57 -0.35 -0.55 8.28 7.95 1x5pA12 THR 72 HA 0.00 0.07 0.56 -0.75 4.39 4.27 1x5pA12 THR 72 HB -0.00 0.30 -0.02 -0.04 4.32 4.55 1x5pA12 THR 72 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 1x5pA12 GLN 73 H -0.00 0.18 0.09 -0.55 8.47 8.19 1x5pA12 GLN 73 HA -0.01 0.24 0.85 -0.75 4.36 4.67 1x5pA12 GLN 73 HB2 -0.01 0.08 -0.06 -0.04 2.15 2.12 1x5pA12 GLN 73 HB3 -0.01 -0.02 0.16 -0.04 2.02 2.12 1x5pA12 GLN 73 HG2 -0.01 -0.12 -0.25 -0.04 2.40 1.98 1x5pA12 GLN 73 HG3 -0.01 -0.01 -0.35 -0.04 2.39 1.98 1x5pA12 GLN 73 HE21 -0.01 -0.06 -0.15 -0.04 6.97 6.72 1x5pA12 GLN 73 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.59 1x5pA12 VAL 74 H -0.01 0.59 0.16 -0.55 8.24 8.43 1x5pA12 VAL 74 HA -0.00 0.16 0.97 -0.75 4.13 4.50 1x5pA12 VAL 74 HB 0.01 -0.00 0.03 -0.04 2.12 2.12 1x5pA12 VAL 74 HG13 -0.00 -0.01 -0.22 -0.04 0.97 0.69 1x5pA12 VAL 74 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 1x5pA12 GLU 75 H 0.00 0.20 0.14 -0.55 8.60 8.39 1x5pA12 GLU 75 HA 0.00 0.04 0.31 -0.75 4.29 3.90 1x5pA12 GLU 75 HB2 0.01 0.17 -0.10 -0.04 2.09 2.13 1x5pA12 GLU 75 HB3 0.01 0.01 0.18 -0.04 1.99 2.15 1x5pA12 GLU 75 HG2 0.02 -0.05 -0.14 -0.04 2.34 2.12 1x5pA12 GLU 75 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 1x5pA12 SER 76 H -0.00 0.06 -0.39 -0.55 8.46 7.59 1x5pA12 SER 76 HA -0.01 0.01 0.15 -0.75 4.49 3.88 1x5pA12 SER 76 HB2 -0.00 0.22 -0.22 -0.04 3.95 3.91 1x5pA12 SER 76 HB3 -0.01 -0.01 0.21 -0.04 3.93 4.08 1x5pA12 VAL 77 H -0.01 0.29 -0.60 -0.55 8.24 7.37 1x5pA12 VAL 77 HA -0.03 0.08 0.80 -0.75 4.13 4.22 1x5pA12 VAL 77 HB -0.01 0.10 -0.02 -0.04 2.12 2.14 1x5pA12 VAL 77 HG13 -0.05 -0.05 -0.26 -0.04 0.97 0.56 1x5pA12 VAL 77 HG23 -0.02 0.15 -0.24 -0.04 0.95 0.80 1x5pA12 GLN 78 H -0.05 0.12 0.07 -0.55 8.47 8.07 1x5pA12 GLN 78 HA -0.03 0.28 0.72 -0.75 4.36 4.58 1x5pA12 GLN 78 HB2 -0.05 -0.09 0.16 -0.04 2.15 2.13 1x5pA12 GLN 78 HB3 -0.04 0.06 -0.04 -0.04 2.02 1.96 1x5pA12 GLN 78 HG2 -0.01 0.14 -0.15 -0.04 2.40 2.34 1x5pA12 GLN 78 HG3 -0.02 -0.10 -0.13 -0.04 2.39 2.11 1x5pA12 GLN 78 HE21 -0.01 0.05 -0.04 -0.04 6.97 6.93 1x5pA12 GLN 78 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1x5pA12 LEU 79 H -0.03 0.55 0.40 -0.55 8.37 8.74 1x5pA12 LEU 79 HA -0.07 0.26 0.91 -0.75 4.35 4.69 1x5pA12 LEU 79 HB2 -0.01 0.04 0.12 -0.04 1.64 1.74 1x5pA12 LEU 79 HB3 0.04 -0.07 -0.05 -0.04 1.64 1.51 1x5pA12 LEU 79 HG -0.00 0.09 -0.14 -0.04 1.64 1.55 1x5pA12 LEU 79 HD13 0.10 -0.03 -0.13 -0.04 0.93 0.83 1x5pA12 LEU 79 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 1x5pA12 LYS 80 H 0.02 0.63 0.37 -0.55 8.42 8.88 1x5pA12 LYS 80 HA 0.05 -0.02 1.11 -0.75 4.32 4.70 1x5pA12 LYS 80 HB2 0.10 0.06 -0.02 -0.04 1.87 1.97 1x5pA12 LYS 80 HB3 0.24 -0.04 0.15 -0.04 1.79 2.11 1x5pA12 LYS 80 HG2 0.10 0.03 -0.08 -0.04 1.46 1.47 1x5pA12 LYS 80 HG3 0.06 -0.07 0.12 -0.04 1.46 1.54 1x5pA12 LYS 80 HD2 0.22 -0.01 -0.03 -0.04 1.69 1.83 1x5pA12 LYS 80 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.69 1x5pA12 LYS 80 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 1x5pA12 LYS 80 HE3 0.05 0.01 0.01 -0.04 2.99 3.01 1x5pA12 VAL 81 H 0.05 0.17 0.03 -0.55 8.24 7.94 1x5pA12 VAL 81 HA 0.15 0.40 1.01 -0.75 4.13 4.93 1x5pA12 VAL 81 HB 0.03 0.01 -0.20 -0.04 2.12 1.92 1x5pA12 VAL 81 HG13 0.18 -0.02 -0.23 -0.04 0.97 0.86 1x5pA12 VAL 81 HG23 0.06 0.01 -0.33 -0.04 0.95 0.66 1x5pA12 ASN 82 H 0.15 0.45 0.28 -0.55 8.53 8.86 1x5pA12 ASN 82 HA 0.05 0.19 0.72 -0.75 4.76 4.97 1x5pA12 ASN 82 HB2 0.05 0.02 -0.05 -0.04 2.88 2.86 1x5pA12 ASN 82 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.71 1x5pA12 ASN 82 HD21 0.02 -0.08 0.15 -0.04 7.03 7.08 1x5pA12 ASN 82 HD22 0.02 -0.01 0.03 -0.04 7.74 7.73 1x5pA12 ILE 83 H 0.04 0.20 0.09 -0.55 8.25 8.04 1x5pA12 ILE 83 HA 0.07 0.12 0.60 -0.75 4.18 4.23 1x5pA12 ILE 83 HB 0.03 -0.00 0.15 -0.04 1.89 2.03 1x5pA12 ILE 83 HG12 0.04 -0.03 0.07 -0.04 1.49 1.53 1x5pA12 ILE 83 HG13 0.03 0.01 0.00 -0.04 1.21 1.22 1x5pA12 ILE 83 HG23 0.04 0.04 -0.09 -0.04 0.93 0.88 1x5pA12 ILE 83 HD13 0.05 0.01 -0.17 -0.04 0.88 0.74 1x5pA12 ALA 84 H 0.12 0.20 0.26 -0.55 8.40 8.42 1x5pA12 ALA 84 HA 0.12 -0.04 0.30 -0.75 4.34 3.96 1x5pA12 ALA 84 HB3 0.17 0.05 -0.09 -0.04 1.41 1.49 1x5pA12 ARG 85 H 0.03 0.09 0.18 -0.55 8.46 8.20 1x5pA12 ARG 85 HA 0.02 0.14 0.47 -0.75 4.34 4.21 1x5pA12 ARG 85 HB2 -0.00 0.02 0.14 -0.04 1.90 2.02 1x5pA12 ARG 85 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 1x5pA12 ARG 85 HG2 0.00 -0.02 0.00 -0.04 1.67 1.62 1x5pA12 ARG 85 HG3 0.01 0.03 0.11 -0.04 1.67 1.77 1x5pA12 ARG 85 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1x5pA12 ARG 85 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1x5pA12 LYS 86 H 0.05 0.01 -0.30 -0.55 8.42 7.62 1x5pA12 LYS 86 HA 0.01 0.19 0.89 -0.75 4.32 4.66 1x5pA12 LYS 86 HB2 0.00 0.02 -0.01 -0.04 1.87 1.84 1x5pA12 LYS 86 HB3 0.01 0.04 -0.05 -0.04 1.79 1.74 1x5pA12 LYS 86 HG2 0.05 -0.01 0.14 -0.04 1.46 1.60 1x5pA12 LYS 86 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1x5pA12 LYS 86 HD2 0.01 0.06 -0.08 -0.04 1.69 1.64 1x5pA12 LYS 86 HD3 0.04 -0.17 0.05 -0.04 1.68 1.56 1x5pA12 LYS 86 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 1x5pA12 LYS 86 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 1x5pA12 GLN 87 H 0.01 0.22 -0.08 -0.55 8.47 8.07 1x5pA12 GLN 87 HA 0.00 0.19 0.89 -0.75 4.36 4.69 1x5pA12 GLN 87 HB2 0.02 0.02 0.17 -0.04 2.15 2.31 1x5pA12 GLN 87 HB3 0.01 -0.03 0.15 -0.04 2.02 2.11 1x5pA12 GLN 87 HG2 0.04 -0.02 -0.20 -0.04 2.40 2.18 1x5pA12 GLN 87 HG3 0.03 0.13 -0.34 -0.04 2.39 2.17 1x5pA12 GLN 87 HE21 0.05 0.29 -0.06 -0.04 6.97 7.22 1x5pA12 GLN 87 HE22 0.05 -0.18 0.03 -0.04 7.69 7.55 1x5pA12 PRO 88 HA -0.01 0.09 0.40 -0.51 4.44 4.41 1x5pA12 PRO 88 HB2 -0.03 -0.00 0.07 -0.04 2.28 2.28 1x5pA12 PRO 88 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1x5pA12 PRO 88 HG2 -0.05 0.05 -0.11 -0.04 2.03 1.88 1x5pA12 PRO 88 HG3 -0.04 0.03 -0.05 -0.04 2.03 1.94 1x5pA12 PRO 88 HD2 -0.03 0.21 -0.02 -0.04 3.68 3.79 1x5pA12 PRO 88 HD3 -0.01 0.01 -0.48 -0.04 3.65 3.13 1x5pA12 MET 89 H -0.02 0.11 0.12 -0.55 8.47 8.14 1x5pA12 MET 89 HA -0.01 0.03 0.31 -0.75 4.52 4.10 1x5pA12 MET 89 HB2 -0.03 0.07 -0.24 -0.04 2.15 1.91 1x5pA12 MET 89 HB3 -0.02 0.01 0.15 -0.04 2.03 2.13 1x5pA12 MET 89 HG2 -0.03 -0.08 -0.00 -0.04 2.63 2.47 1x5pA12 MET 89 HG3 -0.03 0.00 -0.05 -0.04 2.56 2.44 1x5pA12 MET 89 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 1x5pA12 LEU 90 H -0.01 -0.13 -0.83 -0.55 8.37 6.86 1x5pA12 LEU 90 HA -0.00 0.02 0.41 -0.75 4.35 4.02 1x5pA12 LEU 90 HB2 0.01 -0.07 0.16 -0.04 1.64 1.70 1x5pA12 LEU 90 HB3 0.00 0.31 0.13 -0.04 1.64 2.04 1x5pA12 LEU 90 HG 0.01 0.26 -0.22 -0.04 1.64 1.64 1x5pA12 LEU 90 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1x5pA12 LEU 90 HD23 -0.00 -0.07 -0.11 -0.04 0.89 0.67 1x5pA12 ASP 91 H 0.01 0.06 0.15 -0.55 8.40 8.07 1x5pA12 ASP 91 HA 0.00 0.04 0.39 -0.75 4.63 4.30 1x5pA12 ASP 91 HB2 0.01 -0.00 0.03 -0.04 2.71 2.71 1x5pA12 ASP 91 HB3 0.01 -0.01 0.13 -0.04 2.70 2.80 1x5pA12 SER 92 H 0.00 0.23 0.20 -0.55 8.46 8.34 1x5pA12 SER 92 HA 0.00 0.02 0.43 -0.75 4.49 4.19 1x5pA12 SER 92 HB2 0.00 0.21 -0.14 -0.04 3.95 3.98 1x5pA12 SER 92 HB3 -0.00 0.01 -0.09 -0.04 3.93 3.81 1x5pA12 GLY 93 H 0.00 0.11 0.10 -0.55 8.43 8.09 1x5pA12 GLY 93 HA2 0.00 -0.03 0.35 -0.51 4.01 3.82 1x5pA12 GLY 93 HA3 0.00 0.25 0.97 -0.51 4.01 4.72 1x5pA12 PRO 94 HA 0.00 0.11 0.39 -0.51 4.44 4.43 1x5pA12 PRO 94 HB2 0.00 0.02 -0.03 -0.04 2.28 2.24 1x5pA12 PRO 94 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1x5pA12 PRO 94 HG2 0.00 0.02 0.06 -0.04 2.03 2.08 1x5pA12 PRO 94 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 1x5pA12 PRO 94 HD2 0.00 0.12 0.24 -0.04 3.68 4.01 1x5pA12 PRO 94 HD3 0.00 -0.00 0.22 -0.04 3.65 3.83 1x5pA12 SER 95 H 0.00 -0.01 -0.24 -0.55 8.46 7.66 1x5pA12 SER 95 HA 0.00 -0.07 0.34 -0.75 4.49 4.00 1x5pA12 SER 95 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 1x5pA12 SER 95 HB3 0.00 -0.07 0.08 -0.04 3.93 3.91 1x5pA12 SER 96 H 0.00 -0.02 0.17 -0.55 8.46 8.06 1x5pA12 SER 96 HA 0.00 0.06 0.36 -0.75 4.49 4.16 1x5pA12 SER 96 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 1x5pA12 SER 96 HB3 0.00 -0.01 0.00 -0.04 3.93 3.88 1x5pA12 GLY 97 H 0.00 0.12 0.09 -0.55 8.43 8.09 1x5pA12 GLY 97 HA2 0.00 -0.00 0.15 -0.51 4.01 3.65 1x5pA12 GLY 97 HA3 0.00 0.28 0.63 -0.51 4.01 4.42