============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 14 1.040 -3.072 -0.020 -13.484 -99.200 -91.000 TRP6 14 1.020 -3.574 -1.982 -12.249 -99.200 -91.000 PHE 15 1.000 -0.463 -6.456 -12.690 -99.200 -91.000 PHE 16 1.000 6.481 -0.352 -13.380 -99.200 -91.000 PHE 38 1.000 -2.902 4.573 -5.472 -99.200 -91.000 PHE 50 1.000 0.376 -8.996 -7.447 -99.200 -91.000 HIS 66 0.900 5.487 1.796 1.647 -99.200 -91.000 TYR 67 0.840 -3.088 2.134 1.692 -99.200 -91.000 TYR 77 0.840 -5.388 -10.082 -6.757 -99.200 -91.000 TYR 78 0.840 -8.700 -9.030 2.646 -99.200 -91.000 PHE 85 1.000 -12.838 -3.697 -5.245 -99.200 -91.000 HIS 94 0.900 -15.199 0.984 -4.991 -99.200 -91.000 TYR 95 0.840 -9.489 1.234 -3.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blkA16 GLY 1 HA2 0.00 -0.01 0.12 -0.51 4.01 3.62 1blkA16 GLY 1 HA3 0.00 -0.09 0.17 -0.51 4.01 3.58 1blkA16 SER 2 H 0.00 0.11 -0.08 -0.55 8.46 7.95 1blkA16 SER 2 HA 0.00 0.08 0.56 -0.75 4.49 4.38 1blkA16 SER 2 HB2 0.00 0.06 0.02 -0.04 3.95 4.00 1blkA16 SER 2 HB3 0.00 0.12 -0.07 -0.04 3.93 3.94 1blkA16 VAL 3 H 0.00 0.12 0.04 -0.55 8.24 7.85 1blkA16 VAL 3 HA 0.00 0.11 0.58 -0.75 4.13 4.06 1blkA16 VAL 3 HB 0.00 -0.08 0.17 -0.04 2.12 2.17 1blkA16 VAL 3 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1blkA16 VAL 3 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1blkA16 ALA 4 H 0.00 -0.00 0.07 -0.55 8.40 7.92 1blkA16 ALA 4 HA 0.00 0.12 0.52 -0.75 4.34 4.22 1blkA16 ALA 4 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1blkA16 PRO 5 HA 0.00 0.08 0.36 -0.51 4.44 4.37 1blkA16 PRO 5 HB2 0.01 0.02 -0.15 -0.04 2.28 2.12 1blkA16 PRO 5 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1blkA16 PRO 5 HG2 0.00 0.00 0.05 -0.04 2.03 2.05 1blkA16 PRO 5 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1blkA16 PRO 5 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 1blkA16 PRO 5 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 1blkA16 VAL 6 H 0.00 0.12 0.09 -0.55 8.24 7.90 1blkA16 VAL 6 HA 0.00 0.10 0.60 -0.75 4.13 4.08 1blkA16 VAL 6 HB 0.01 0.05 0.06 -0.04 2.12 2.20 1blkA16 VAL 6 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 1blkA16 VAL 6 HG23 0.01 -0.02 0.10 -0.04 0.95 1.00 1blkA16 GLU 7 H 0.01 0.25 0.19 -0.55 8.60 8.50 1blkA16 GLU 7 HA 0.01 0.06 0.42 -0.75 4.29 4.02 1blkA16 GLU 7 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 1blkA16 GLU 7 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.91 1blkA16 GLU 7 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1blkA16 GLU 7 HG3 0.01 0.13 -0.02 -0.04 2.34 2.41 1blkA16 THR 8 H 0.01 0.20 0.16 -0.55 8.28 8.11 1blkA16 THR 8 HA 0.01 0.03 0.44 -0.75 4.39 4.12 1blkA16 THR 8 HB 0.01 0.19 -0.46 -0.04 4.32 4.02 1blkA16 THR 8 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 1blkA16 LEU 9 H 0.03 0.12 0.13 -0.55 8.37 8.10 1blkA16 LEU 9 HA 0.04 0.11 0.59 -0.75 4.35 4.33 1blkA16 LEU 9 HB2 0.06 -0.01 0.09 -0.04 1.64 1.74 1blkA16 LEU 9 HB3 0.08 -0.02 0.03 -0.04 1.64 1.69 1blkA16 LEU 9 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 1blkA16 LEU 9 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 1blkA16 LEU 9 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 1blkA16 GLU 10 H 0.05 0.28 0.21 -0.55 8.60 8.60 1blkA16 GLU 10 HA 0.04 0.00 0.42 -0.75 4.29 4.00 1blkA16 GLU 10 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 1blkA16 GLU 10 HB3 0.02 0.22 -0.00 -0.04 1.99 2.19 1blkA16 GLU 10 HG2 0.02 0.18 -0.33 -0.04 2.34 2.17 1blkA16 GLU 10 HG3 0.02 -0.02 -0.17 -0.04 2.34 2.13 1blkA16 VAL 11 H -0.03 0.15 0.15 -0.55 8.24 7.96 1blkA16 VAL 11 HA -0.06 0.07 0.37 -0.75 4.13 3.76 1blkA16 VAL 11 HB -0.00 0.03 0.19 -0.04 2.12 2.30 1blkA16 VAL 11 HG13 -0.01 -0.00 0.03 -0.04 0.97 0.95 1blkA16 VAL 11 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 1blkA16 GLU 12 H -0.07 -0.08 -0.34 -0.55 8.60 7.56 1blkA16 GLU 12 HA 0.05 0.20 0.53 -0.75 4.29 4.31 1blkA16 GLU 12 HB2 0.22 -0.09 0.00 -0.04 2.09 2.19 1blkA16 GLU 12 HB3 0.22 0.08 0.02 -0.04 1.99 2.27 1blkA16 GLU 12 HG2 0.08 0.08 0.03 -0.04 2.34 2.49 1blkA16 GLU 12 HG3 0.10 -0.09 -0.03 -0.04 2.34 2.27 1blkA16 LYS 13 H 0.06 0.21 0.09 -0.55 8.42 8.22 1blkA16 LYS 13 HA -0.16 0.04 0.52 -0.75 4.32 3.97 1blkA16 LYS 13 HB2 0.00 0.11 0.20 -0.04 1.87 2.14 1blkA16 LYS 13 HB3 -0.12 0.08 0.23 -0.04 1.79 1.94 1blkA16 LYS 13 HG2 0.00 -0.16 -0.08 -0.04 1.46 1.18 1blkA16 LYS 13 HG3 -0.08 0.29 -0.25 -0.04 1.46 1.38 1blkA16 LYS 13 HD2 -0.53 -0.01 -0.05 -0.04 1.69 1.05 1blkA16 LYS 13 HD3 0.07 -0.05 -0.12 -0.04 1.68 1.55 1blkA16 LYS 13 HE2 0.01 0.35 -0.09 -0.04 2.99 3.22 1blkA16 LYS 13 HE3 0.07 -0.07 -0.12 -0.04 2.99 2.82 1blkA16 TRP 14 H -0.02 0.52 -0.71 -0.55 7.97 7.21 1blkA16 TRP 14 HA -0.01 0.35 0.71 -0.75 4.62 4.92 1blkA16 TRP 14 HB2 0.01 -0.01 -0.04 -0.04 3.23 3.14 1blkA16 TRP 14 HB3 -0.02 0.08 -0.27 -0.04 3.23 2.98 1blkA16 TRP 14 HD1 -0.01 0.02 -0.13 -0.04 7.22 7.06 1blkA16 TRP 14 HE1 -0.03 -0.00 -0.06 -0.04 10.20 10.07 1blkA16 TRP 14 HE3 0.10 -0.01 -0.47 -0.04 7.59 7.17 1blkA16 TRP 14 HZ2 -0.17 -0.06 -0.05 -0.04 7.44 7.12 1blkA16 TRP 14 HZ3 -0.06 -0.00 -0.13 -0.04 7.13 6.89 1blkA16 TRP 14 HH2 -0.36 -0.17 -0.24 -0.04 7.19 6.38 1blkA16 PHE 15 H -0.81 0.13 0.04 -0.55 8.34 7.14 1blkA16 PHE 15 HA -0.28 0.18 0.79 -0.75 4.62 4.56 1blkA16 PHE 15 HB2 -2.67 -0.07 0.08 -0.04 3.15 0.45 1blkA16 PHE 15 HB3 -0.94 -0.03 0.22 -0.04 3.06 2.27 1blkA16 PHE 15 HD2 -0.30 -0.01 0.05 -0.04 7.28 6.98 1blkA16 PHE 15 HE2 -0.39 0.01 -0.02 -0.04 7.38 6.94 1blkA16 PHE 15 HZ -0.04 0.00 -0.04 -0.04 7.32 7.21 1blkA16 PHE 16 H 0.09 0.28 0.08 -0.55 8.34 8.24 1blkA16 PHE 16 HA -0.24 0.13 0.72 -0.75 4.62 4.47 1blkA16 PHE 16 HB2 -0.02 0.01 -0.06 -0.04 3.15 3.03 1blkA16 PHE 16 HB3 -0.05 -0.03 -0.10 -0.04 3.06 2.83 1blkA16 PHE 16 HD2 -0.06 0.00 -0.18 -0.04 7.28 7.00 1blkA16 PHE 16 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.24 1blkA16 PHE 16 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 1blkA16 ARG 17 H -0.34 0.07 0.08 -0.55 8.46 7.72 1blkA16 ARG 17 HA -0.16 0.21 0.53 -0.75 4.34 4.17 1blkA16 ARG 17 HB2 -0.21 0.01 0.12 -0.04 1.90 1.78 1blkA16 ARG 17 HB3 -0.12 -0.07 0.20 -0.04 1.80 1.76 1blkA16 ARG 17 HG2 -0.27 0.01 0.03 -0.04 1.67 1.41 1blkA16 ARG 17 HG3 -0.16 0.02 0.04 -0.04 1.67 1.54 1blkA16 ARG 17 HD2 -0.12 0.01 0.01 -0.04 3.22 3.07 1blkA16 ARG 17 HD3 -0.34 0.05 -0.17 -0.04 3.22 2.72 1blkA16 THR 18 H -0.08 0.18 0.07 -0.55 8.28 7.90 1blkA16 THR 18 HA -0.01 0.17 0.97 -0.75 4.39 4.76 1blkA16 THR 18 HB -0.06 0.17 0.09 -0.04 4.32 4.48 1blkA16 THR 18 HG23 -0.06 -0.01 0.10 -0.04 1.22 1.21 1blkA16 ILE 19 H 0.03 0.29 -0.34 -0.55 8.25 7.69 1blkA16 ILE 19 HA -0.01 0.12 0.65 -0.75 4.18 4.19 1blkA16 ILE 19 HB 0.13 -0.01 -0.01 -0.04 1.89 1.96 1blkA16 ILE 19 HG12 0.07 -0.16 0.10 -0.04 1.49 1.46 1blkA16 ILE 19 HG13 0.03 0.04 0.05 -0.04 1.21 1.30 1blkA16 ILE 19 HG23 0.15 -0.00 -0.09 -0.04 0.93 0.95 1blkA16 ILE 19 HD13 0.27 0.02 -0.10 -0.04 0.88 1.04 1blkA16 SER 20 H 0.03 0.11 0.13 -0.55 8.46 8.17 1blkA16 SER 20 HA 0.02 0.23 0.52 -0.75 4.49 4.50 1blkA16 SER 20 HB2 0.01 0.09 0.13 -0.04 3.95 4.15 1blkA16 SER 20 HB3 0.02 -0.12 -0.04 -0.04 3.93 3.76 1blkA16 ARG 21 H 0.02 0.19 0.15 -0.55 8.46 8.27 1blkA16 ARG 21 HA 0.07 0.18 0.29 -0.75 4.34 4.13 1blkA16 ARG 21 HB2 0.01 0.04 0.15 -0.04 1.90 2.07 1blkA16 ARG 21 HB3 0.02 -0.01 0.12 -0.04 1.80 1.88 1blkA16 ARG 21 HG2 0.10 0.01 -0.06 -0.04 1.67 1.68 1blkA16 ARG 21 HG3 0.06 0.04 0.00 -0.04 1.67 1.73 1blkA16 ARG 21 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1blkA16 ARG 21 HD3 -0.17 0.05 -0.03 -0.04 3.22 3.02 1blkA16 LYS 22 H 0.03 0.11 -0.02 -0.55 8.42 7.98 1blkA16 LYS 22 HA 0.04 0.12 0.29 -0.75 4.32 4.01 1blkA16 LYS 22 HB2 0.02 0.08 0.06 -0.04 1.87 1.98 1blkA16 LYS 22 HB3 0.02 0.05 0.07 -0.04 1.79 1.89 1blkA16 LYS 22 HG2 0.01 0.08 -0.01 -0.04 1.46 1.50 1blkA16 LYS 22 HG3 0.02 -0.16 0.02 -0.04 1.46 1.30 1blkA16 LYS 22 HD2 0.02 -0.14 -0.20 -0.04 1.69 1.33 1blkA16 LYS 22 HD3 0.02 0.06 -0.46 -0.04 1.68 1.26 1blkA16 LYS 22 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1blkA16 LYS 22 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1blkA16 ASP 23 H 0.04 0.07 -1.25 -0.55 8.40 6.71 1blkA16 ASP 23 HA 0.03 0.18 0.36 -0.75 4.63 4.45 1blkA16 ASP 23 HB2 0.06 0.11 0.08 -0.04 2.71 2.92 1blkA16 ASP 23 HB3 0.08 0.07 -0.05 -0.04 2.70 2.75 1blkA16 ALA 24 H 0.07 0.47 0.00 -0.55 8.40 8.39 1blkA16 ALA 24 HA 0.03 0.06 0.32 -0.75 4.34 3.99 1blkA16 ALA 24 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 1blkA16 GLU 25 H 0.03 0.26 -0.63 -0.55 8.60 7.72 1blkA16 GLU 25 HA -0.03 0.02 0.37 -0.75 4.29 3.90 1blkA16 GLU 25 HB2 0.04 0.02 -0.02 -0.04 2.09 2.09 1blkA16 GLU 25 HB3 0.02 0.01 -0.08 -0.04 1.99 1.90 1blkA16 GLU 25 HG2 0.05 -0.05 -0.03 -0.04 2.34 2.28 1blkA16 GLU 25 HG3 -0.04 -0.04 -0.04 -0.04 2.34 2.18 1blkA16 ARG 26 H 0.02 0.32 -0.26 -0.55 8.46 7.99 1blkA16 ARG 26 HA 0.01 0.02 0.27 -0.75 4.34 3.89 1blkA16 ARG 26 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 1blkA16 ARG 26 HB3 0.02 0.22 0.26 -0.04 1.80 2.26 1blkA16 ARG 26 HG2 0.02 0.13 0.04 -0.04 1.67 1.82 1blkA16 ARG 26 HG3 0.02 -0.03 -0.17 -0.04 1.67 1.44 1blkA16 ARG 26 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 1blkA16 ARG 26 HD3 0.04 -0.12 0.04 -0.04 3.22 3.14 1blkA16 GLN 27 H 0.01 0.38 -0.35 -0.55 8.47 7.96 1blkA16 GLN 27 HA 0.00 0.06 0.39 -0.75 4.36 4.06 1blkA16 GLN 27 HB2 -0.04 0.07 0.03 -0.04 2.15 2.17 1blkA16 GLN 27 HB3 -0.03 0.03 0.00 -0.04 2.02 1.98 1blkA16 GLN 27 HG2 0.02 -0.05 -0.06 -0.04 2.40 2.28 1blkA16 GLN 27 HG3 0.02 0.08 -0.08 -0.04 2.39 2.37 1blkA16 GLN 27 HE21 -0.13 0.01 -0.06 -0.04 6.97 6.75 1blkA16 GLN 27 HE22 -0.24 -0.03 -0.08 -0.04 7.69 7.30 1blkA16 LEU 28 H -0.02 0.36 -0.09 -0.55 8.37 8.07 1blkA16 LEU 28 HA -0.01 0.04 0.44 -0.75 4.35 4.06 1blkA16 LEU 28 HB2 -0.04 -0.01 -0.01 -0.04 1.64 1.54 1blkA16 LEU 28 HB3 -0.03 -0.06 -0.08 -0.04 1.64 1.43 1blkA16 LEU 28 HG -0.04 0.06 -0.02 -0.04 1.64 1.61 1blkA16 LEU 28 HD13 -0.07 -0.05 -0.28 -0.04 0.93 0.49 1blkA16 LEU 28 HD23 0.01 -0.01 -0.45 -0.04 0.89 0.39 1blkA16 LEU 29 H -0.01 0.52 -0.25 -0.55 8.37 8.08 1blkA16 LEU 29 HA -0.01 0.01 0.24 -0.75 4.35 3.83 1blkA16 LEU 29 HB2 -0.00 0.05 0.00 -0.04 1.64 1.65 1blkA16 LEU 29 HB3 -0.00 -0.08 0.01 -0.04 1.64 1.53 1blkA16 LEU 29 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 1blkA16 LEU 29 HD13 0.00 -0.06 -0.23 -0.04 0.93 0.60 1blkA16 LEU 29 HD23 -0.01 -0.03 -0.26 -0.04 0.89 0.55 1blkA16 ALA 30 H -0.00 0.18 -0.82 -0.55 8.40 7.21 1blkA16 ALA 30 HA 0.00 0.03 0.44 -0.75 4.34 4.05 1blkA16 ALA 30 HB3 0.00 -0.02 0.18 -0.04 1.41 1.53 1blkA16 PRO 31 HA 0.00 0.14 0.36 -0.51 4.44 4.44 1blkA16 PRO 31 HB2 0.00 -0.00 -0.00 -0.04 2.28 2.23 1blkA16 PRO 31 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1blkA16 PRO 31 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 1blkA16 PRO 31 HG3 0.00 0.02 0.09 -0.04 2.03 2.11 1blkA16 PRO 31 HD2 0.00 0.04 0.24 -0.04 3.68 3.93 1blkA16 PRO 31 HD3 0.00 0.21 0.24 -0.04 3.65 4.06 1blkA16 MET 32 H 0.00 0.05 -0.49 -0.55 8.47 7.48 1blkA16 MET 32 HA 0.00 0.08 0.54 -0.75 4.52 4.39 1blkA16 MET 32 HB2 0.00 0.04 0.05 -0.04 2.15 2.21 1blkA16 MET 32 HB3 0.00 -0.03 -0.02 -0.04 2.03 1.94 1blkA16 MET 32 HG2 0.00 0.01 0.01 -0.04 2.63 2.62 1blkA16 MET 32 HG3 0.00 -0.02 -0.01 -0.04 2.56 2.49 1blkA16 MET 32 HE3 0.01 0.02 0.00 -0.04 2.10 2.09 1blkA16 ASN 33 H 0.00 0.44 -0.19 -0.55 8.53 8.24 1blkA16 ASN 33 HA 0.01 0.06 0.81 -0.75 4.76 4.88 1blkA16 ASN 33 HB2 0.00 0.06 0.16 -0.04 2.88 3.06 1blkA16 ASN 33 HB3 0.01 0.02 0.14 -0.04 2.79 2.92 1blkA16 ASN 33 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 1blkA16 ASN 33 HD22 0.01 -0.04 -0.16 -0.04 7.74 7.51 1blkA16 LYS 34 H 0.01 0.08 0.13 -0.55 8.42 8.09 1blkA16 LYS 34 HA 0.01 0.29 0.85 -0.75 4.32 4.71 1blkA16 LYS 34 HB2 0.01 -0.08 0.15 -0.04 1.87 1.91 1blkA16 LYS 34 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 1blkA16 LYS 34 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 1blkA16 LYS 34 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 1blkA16 LYS 34 HD2 0.01 -0.11 -0.25 -0.04 1.69 1.30 1blkA16 LYS 34 HD3 0.01 0.12 -0.26 -0.04 1.68 1.51 1blkA16 LYS 34 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1blkA16 LYS 34 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1blkA16 ALA 35 H 0.01 0.14 0.15 -0.55 8.40 8.16 1blkA16 ALA 35 HA 0.03 0.02 0.49 -0.75 4.34 4.12 1blkA16 ALA 35 HB3 0.02 -0.00 0.17 -0.04 1.41 1.56 1blkA16 GLY 36 H 0.13 0.07 0.19 -0.55 8.43 8.26 1blkA16 GLY 36 HA2 0.19 0.28 0.46 -0.51 4.01 4.44 1blkA16 GLY 36 HA3 0.06 0.09 0.93 -0.51 4.01 4.58 1blkA16 SER 37 H 0.08 0.52 0.16 -0.55 8.46 8.68 1blkA16 SER 37 HA 0.10 -0.02 0.82 -0.75 4.49 4.63 1blkA16 SER 37 HB2 0.03 0.02 0.12 -0.04 3.95 4.09 1blkA16 SER 37 HB3 0.03 0.01 0.34 -0.04 3.93 4.27 1blkA16 PHE 38 H 0.20 0.14 0.28 -0.55 8.34 8.41 1blkA16 PHE 38 HA -0.02 0.40 1.05 -0.75 4.62 5.31 1blkA16 PHE 38 HB2 -0.01 -0.04 0.02 -0.04 3.15 3.09 1blkA16 PHE 38 HB3 0.03 -0.10 0.01 -0.04 3.06 2.96 1blkA16 PHE 38 HD2 -0.05 -0.04 -0.52 -0.04 7.28 6.62 1blkA16 PHE 38 HE2 -0.16 -0.03 -0.20 -0.04 7.38 6.95 1blkA16 PHE 38 HZ -0.17 0.00 -0.18 -0.04 7.32 6.93 1blkA16 LEU 39 H 0.10 0.35 0.30 -0.55 8.37 8.57 1blkA16 LEU 39 HA 0.12 0.19 0.74 -0.75 4.35 4.64 1blkA16 LEU 39 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 1blkA16 LEU 39 HB3 0.06 -0.07 -0.05 -0.04 1.64 1.54 1blkA16 LEU 39 HG -0.05 -0.12 -0.01 -0.04 1.64 1.41 1blkA16 LEU 39 HD13 -0.28 -0.01 -0.05 -0.04 0.93 0.55 1blkA16 LEU 39 HD23 -0.12 0.00 -0.28 -0.04 0.89 0.45 1blkA16 ILE 40 H 0.26 0.60 0.25 -0.55 8.25 8.81 1blkA16 ILE 40 HA 0.22 0.36 1.24 -0.75 4.18 5.24 1blkA16 ILE 40 HB 0.44 -0.02 0.01 -0.04 1.89 2.27 1blkA16 ILE 40 HG12 0.18 -0.02 -0.10 -0.04 1.49 1.51 1blkA16 ILE 40 HG13 0.22 0.02 -0.22 -0.04 1.21 1.19 1blkA16 ILE 40 HG23 0.42 -0.03 0.13 -0.04 0.93 1.41 1blkA16 ILE 40 HD13 0.15 -0.02 -0.12 -0.04 0.88 0.85 1blkA16 ARG 41 H 0.17 0.21 0.02 -0.55 8.46 8.30 1blkA16 ARG 41 HA 0.16 0.39 0.52 -0.75 4.34 4.65 1blkA16 ARG 41 HB2 0.09 -0.08 0.19 -0.04 1.90 2.06 1blkA16 ARG 41 HB3 0.13 -0.10 -0.01 -0.04 1.80 1.78 1blkA16 ARG 41 HG2 0.10 -0.04 -0.11 -0.04 1.67 1.58 1blkA16 ARG 41 HG3 0.12 -0.03 -0.09 -0.04 1.67 1.63 1blkA16 ARG 41 HD2 0.04 0.18 -0.28 -0.04 3.22 3.12 1blkA16 ARG 41 HD3 0.05 0.14 -0.13 -0.04 3.22 3.24 1blkA16 GLU 42 H 0.05 0.41 0.03 -0.55 8.60 8.54 1blkA16 GLU 42 HA -0.21 0.17 0.91 -0.75 4.29 4.40 1blkA16 GLU 42 HB2 -0.75 0.13 0.01 -0.04 2.09 1.44 1blkA16 GLU 42 HB3 -0.06 0.06 -0.03 -0.04 1.99 1.92 1blkA16 GLU 42 HG2 -0.08 -0.15 -0.20 -0.04 2.34 1.86 1blkA16 GLU 42 HG3 -0.14 -0.02 -0.52 -0.04 2.34 1.61 1blkA16 SER 43 H -0.20 0.33 -0.02 -0.55 8.46 8.02 1blkA16 SER 43 HA -0.04 0.13 0.55 -0.75 4.49 4.37 1blkA16 SER 43 HB2 -0.03 0.08 -0.01 -0.04 3.95 3.94 1blkA16 SER 43 HB3 -0.06 -0.12 0.11 -0.04 3.93 3.81 1blkA16 GLU 44 H -0.04 0.24 0.18 -0.55 8.60 8.43 1blkA16 GLU 44 HA -0.07 0.10 0.39 -0.75 4.29 3.96 1blkA16 GLU 44 HB2 -0.04 0.02 0.22 -0.04 2.09 2.25 1blkA16 GLU 44 HB3 -0.05 0.02 0.16 -0.04 1.99 2.08 1blkA16 GLU 44 HG2 -0.03 0.01 0.10 -0.04 2.34 2.38 1blkA16 GLU 44 HG3 -0.03 -0.01 -0.08 -0.04 2.34 2.18 1blkA16 SER 45 H -0.05 -0.01 -1.02 -0.55 8.46 6.84 1blkA16 SER 45 HA -0.03 0.20 0.62 -0.75 4.49 4.53 1blkA16 SER 45 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 1blkA16 SER 45 HB3 -0.02 0.06 -0.19 -0.04 3.93 3.74 1blkA16 ASN 46 H -0.06 0.36 0.08 -0.55 8.53 8.37 1blkA16 ASN 46 HA -0.02 0.21 0.87 -0.75 4.76 5.07 1blkA16 ASN 46 HB2 -0.03 -0.03 0.14 -0.04 2.88 2.92 1blkA16 ASN 46 HB3 -0.04 0.05 0.08 -0.04 2.79 2.84 1blkA16 ASN 46 HD21 -0.08 -0.12 0.15 -0.04 7.03 6.94 1blkA16 ASN 46 HD22 -0.20 0.15 0.12 -0.04 7.74 7.77 1blkA16 LYS 47 H -0.00 0.18 0.11 -0.55 8.42 8.15 1blkA16 LYS 47 HA 0.00 0.20 0.80 -0.75 4.32 4.57 1blkA16 LYS 47 HB2 0.02 0.05 0.21 -0.04 1.87 2.10 1blkA16 LYS 47 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1blkA16 LYS 47 HG2 0.02 0.04 0.08 -0.04 1.46 1.55 1blkA16 LYS 47 HG3 0.01 -0.04 0.13 -0.04 1.46 1.52 1blkA16 LYS 47 HD2 0.02 -0.11 -0.21 -0.04 1.69 1.35 1blkA16 LYS 47 HD3 0.03 0.08 0.04 -0.04 1.68 1.79 1blkA16 LYS 47 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 1blkA16 LYS 47 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 1blkA16 GLY 48 H -0.03 0.43 -0.65 -0.55 8.43 7.64 1blkA16 GLY 48 HA2 -0.01 0.06 0.27 -0.51 4.01 3.82 1blkA16 GLY 48 HA3 0.08 0.16 0.65 -0.51 4.01 4.39 1blkA16 ALA 49 H -0.07 -0.11 -0.08 -0.55 8.40 7.60 1blkA16 ALA 49 HA 0.20 0.26 0.77 -0.75 4.34 4.82 1blkA16 ALA 49 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 1blkA16 PHE 50 H 0.25 0.67 0.38 -0.55 8.34 9.09 1blkA16 PHE 50 HA 0.10 0.04 0.77 -0.75 4.62 4.78 1blkA16 PHE 50 HB2 0.16 -0.04 -0.06 -0.04 3.15 3.18 1blkA16 PHE 50 HB3 0.14 0.02 -0.00 -0.04 3.06 3.19 1blkA16 PHE 50 HD2 0.23 0.10 -0.41 -0.04 7.28 7.15 1blkA16 PHE 50 HE2 0.17 0.02 -0.11 -0.04 7.38 7.42 1blkA16 PHE 50 HZ 0.24 -0.05 -0.07 -0.04 7.32 7.40 1blkA16 SER 51 H 0.31 0.76 0.25 -0.55 8.46 9.24 1blkA16 SER 51 HA 0.16 0.00 0.77 -0.75 4.49 4.67 1blkA16 SER 51 HB2 0.12 0.00 -0.05 -0.04 3.95 3.98 1blkA16 SER 51 HB3 0.13 0.03 -0.08 -0.04 3.93 3.97 1blkA16 LEU 52 H 0.14 0.20 0.03 -0.55 8.37 8.20 1blkA16 LEU 52 HA 0.12 0.44 1.16 -0.75 4.35 5.31 1blkA16 LEU 52 HB2 0.15 -0.06 -0.10 -0.04 1.64 1.59 1blkA16 LEU 52 HB3 0.16 -0.10 -0.00 -0.04 1.64 1.66 1blkA16 LEU 52 HG -0.06 0.06 -0.18 -0.04 1.64 1.42 1blkA16 LEU 52 HD13 0.29 -0.02 -0.15 -0.04 0.93 1.02 1blkA16 LEU 52 HD23 0.15 -0.00 -0.13 -0.04 0.89 0.87 1blkA16 SER 53 H -0.04 0.41 0.37 -0.55 8.46 8.66 1blkA16 SER 53 HA -0.32 0.49 0.97 -0.75 4.49 4.86 1blkA16 SER 53 HB2 -0.09 -0.06 0.09 -0.04 3.95 3.85 1blkA16 SER 53 HB3 -0.18 -0.02 -0.02 -0.04 3.93 3.67 1blkA16 VAL 54 H -0.32 0.05 0.30 -0.55 8.24 7.72 1blkA16 VAL 54 HA -0.37 0.46 0.87 -0.75 4.13 4.34 1blkA16 VAL 54 HB -0.30 -0.03 -0.15 -0.04 2.12 1.60 1blkA16 VAL 54 HG13 -0.07 0.03 -0.16 -0.04 0.97 0.73 1blkA16 VAL 54 HG23 -1.63 0.02 -0.38 -0.04 0.95 -1.09 1blkA16 LYS 55 H -0.05 0.24 0.11 -0.55 8.42 8.17 1blkA16 LYS 55 HA -0.07 0.14 0.63 -0.75 4.32 4.26 1blkA16 LYS 55 HB2 -0.02 0.03 -0.03 -0.04 1.87 1.80 1blkA16 LYS 55 HB3 -0.01 -0.21 -0.01 -0.04 1.79 1.52 1blkA16 LYS 55 HG2 -0.03 0.26 -0.08 -0.04 1.46 1.57 1blkA16 LYS 55 HG3 -0.02 0.17 -0.44 -0.04 1.46 1.14 1blkA16 LYS 55 HD2 -0.00 -0.32 -0.04 -0.04 1.69 1.28 1blkA16 LYS 55 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.50 1blkA16 LYS 55 HE2 -0.00 0.58 0.26 -0.04 2.99 3.79 1blkA16 LYS 55 HE3 -0.00 -0.19 0.02 -0.04 2.99 2.78 1blkA16 ASP 56 H -0.06 0.20 0.07 -0.55 8.40 8.06 1blkA16 ASP 56 HA -0.01 0.05 0.53 -0.75 4.63 4.44 1blkA16 ASP 56 HB2 -0.03 -0.04 -0.12 -0.04 2.71 2.47 1blkA16 ASP 56 HB3 -0.05 0.25 -0.03 -0.04 2.70 2.83 1blkA16 ILE 57 H -0.00 0.18 0.17 -0.55 8.25 8.06 1blkA16 ILE 57 HA -0.00 0.18 1.04 -0.75 4.18 4.64 1blkA16 ILE 57 HB 0.00 -0.02 0.16 -0.04 1.89 1.99 1blkA16 ILE 57 HG12 -0.01 0.14 -0.49 -0.04 1.49 1.09 1blkA16 ILE 57 HG13 0.00 0.08 -0.06 -0.04 1.21 1.19 1blkA16 ILE 57 HG23 -0.00 0.02 -0.02 -0.04 0.93 0.89 1blkA16 ILE 57 HD13 0.00 -0.07 0.04 -0.04 0.88 0.81 1blkA16 THR 58 H -0.00 0.45 0.24 -0.55 8.28 8.42 1blkA16 THR 58 HA 0.00 0.22 0.75 -0.75 4.39 4.61 1blkA16 THR 58 HB 0.00 0.09 -0.09 -0.04 4.32 4.28 1blkA16 THR 58 HG23 -0.00 -0.05 0.02 -0.04 1.22 1.15 1blkA16 THR 59 H 0.00 0.17 0.13 -0.55 8.28 8.04 1blkA16 THR 59 HA 0.00 0.15 0.41 -0.75 4.39 4.20 1blkA16 THR 59 HB 0.00 -0.00 0.13 -0.04 4.32 4.41 1blkA16 THR 59 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1blkA16 GLN 60 H 0.00 -0.12 -0.83 -0.55 8.47 6.98 1blkA16 GLN 60 HA -0.00 0.17 0.74 -0.75 4.36 4.52 1blkA16 GLN 60 HB2 -0.00 -0.06 0.07 -0.04 2.15 2.13 1blkA16 GLN 60 HB3 -0.00 0.03 -0.05 -0.04 2.02 1.96 1blkA16 GLN 60 HG2 0.00 0.05 -0.07 -0.04 2.40 2.34 1blkA16 GLN 60 HG3 0.00 -0.10 -0.11 -0.04 2.39 2.14 1blkA16 GLN 60 HE21 0.00 0.01 -0.03 -0.04 6.97 6.90 1blkA16 GLN 60 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1blkA16 GLY 61 H -0.00 0.08 0.11 -0.55 8.43 8.08 1blkA16 GLY 61 HA2 -0.00 0.13 0.36 -0.51 4.01 3.99 1blkA16 GLY 61 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1blkA16 GLU 62 H -0.00 0.15 0.16 -0.55 8.60 8.37 1blkA16 GLU 62 HA -0.01 0.14 0.93 -0.75 4.29 4.60 1blkA16 GLU 62 HB2 -0.00 -0.05 0.15 -0.04 2.09 2.15 1blkA16 GLU 62 HB3 -0.00 -0.00 0.17 -0.04 1.99 2.12 1blkA16 GLU 62 HG2 -0.01 0.08 -0.02 -0.04 2.34 2.35 1blkA16 GLU 62 HG3 -0.00 -0.04 0.09 -0.04 2.34 2.34 1blkA16 VAL 63 H -0.01 0.75 0.40 -0.55 8.24 8.83 1blkA16 VAL 63 HA -0.01 0.13 0.83 -0.75 4.13 4.33 1blkA16 VAL 63 HB -0.00 -0.14 0.17 -0.04 2.12 2.10 1blkA16 VAL 63 HG13 -0.00 0.04 -0.34 -0.04 0.97 0.63 1blkA16 VAL 63 HG23 -0.02 0.15 -0.00 -0.04 0.95 1.04 1blkA16 VAL 64 H -0.02 0.08 0.16 -0.55 8.24 7.92 1blkA16 VAL 64 HA -0.10 0.25 1.07 -0.75 4.13 4.59 1blkA16 VAL 64 HB -0.16 0.02 0.10 -0.04 2.12 2.04 1blkA16 VAL 64 HG13 -0.23 0.10 0.03 -0.04 0.97 0.82 1blkA16 VAL 64 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 1blkA16 LYS 65 H -0.31 -0.01 0.39 -0.55 8.42 7.94 1blkA16 LYS 65 HA -0.20 0.15 0.70 -0.75 4.32 4.21 1blkA16 LYS 65 HB2 -0.22 -0.10 0.05 -0.04 1.87 1.56 1blkA16 LYS 65 HB3 -0.25 -0.02 -0.00 -0.04 1.79 1.47 1blkA16 LYS 65 HG2 -0.11 0.06 -0.53 -0.04 1.46 0.84 1blkA16 LYS 65 HG3 -0.05 0.01 -0.18 -0.04 1.46 1.20 1blkA16 LYS 65 HD2 -0.15 -0.07 0.08 -0.04 1.69 1.51 1blkA16 LYS 65 HD3 -0.06 0.09 0.05 -0.04 1.68 1.72 1blkA16 LYS 65 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 1blkA16 LYS 65 HE3 0.07 0.06 -0.13 -0.04 2.99 2.95 1blkA16 HIS 66 H -0.36 0.17 0.08 -0.55 8.41 7.76 1blkA16 HIS 66 HA -0.12 0.43 1.11 -0.75 4.63 5.29 1blkA16 HIS 66 HB2 -0.15 -0.04 0.11 -0.04 3.26 3.15 1blkA16 HIS 66 HB3 -0.09 0.04 0.07 -0.04 3.20 3.17 1blkA16 HIS 66 HD2 -0.03 0.01 -0.01 -0.04 6.97 6.90 1blkA16 HIS 66 HE1 -0.04 -0.04 -0.10 -0.04 7.75 7.51 1blkA16 TYR 67 H 0.01 0.41 0.18 -0.55 8.29 8.34 1blkA16 TYR 67 HA 0.02 0.21 0.74 -0.75 4.56 4.77 1blkA16 TYR 67 HB2 -0.03 -0.04 0.05 -0.04 3.06 3.00 1blkA16 TYR 67 HB3 0.00 -0.06 0.13 -0.04 2.98 3.01 1blkA16 TYR 67 HD2 -0.09 0.02 -0.10 -0.04 7.15 6.94 1blkA16 TYR 67 HE2 -0.10 0.04 -0.09 -0.04 6.85 6.66 1blkA16 LYS 68 H 0.19 0.21 0.12 -0.55 8.42 8.39 1blkA16 LYS 68 HA 0.12 0.10 0.79 -0.75 4.32 4.58 1blkA16 LYS 68 HB2 0.04 0.01 0.01 -0.04 1.87 1.89 1blkA16 LYS 68 HB3 0.06 0.12 0.03 -0.04 1.79 1.96 1blkA16 LYS 68 HG2 0.03 0.01 -0.04 -0.04 1.46 1.43 1blkA16 LYS 68 HG3 0.06 -0.05 -0.30 -0.04 1.46 1.13 1blkA16 LYS 68 HD2 0.08 -0.08 0.26 -0.04 1.69 1.91 1blkA16 LYS 68 HD3 -0.01 0.02 0.17 -0.04 1.68 1.82 1blkA16 LYS 68 HE2 0.04 -0.02 0.04 -0.04 2.99 3.02 1blkA16 LYS 68 HE3 0.08 -0.02 0.06 -0.04 2.99 3.07 1blkA16 ILE 69 H 0.17 0.18 -0.02 -0.55 8.25 8.03 1blkA16 ILE 69 HA 0.10 0.28 0.76 -0.75 4.18 4.57 1blkA16 ILE 69 HB 0.33 0.09 -0.07 -0.04 1.89 2.20 1blkA16 ILE 69 HG12 0.31 -0.05 -0.22 -0.04 1.49 1.48 1blkA16 ILE 69 HG13 0.18 0.03 -0.13 -0.04 1.21 1.25 1blkA16 ILE 69 HG23 0.18 -0.01 -0.19 -0.04 0.93 0.87 1blkA16 ILE 69 HD13 0.17 -0.03 -0.25 -0.04 0.88 0.73 1blkA16 ARG 70 H -0.04 0.40 0.33 -0.55 8.46 8.60 1blkA16 ARG 70 HA 0.10 0.10 0.84 -0.75 4.34 4.63 1blkA16 ARG 70 HB2 -0.21 0.02 0.00 -0.04 1.90 1.67 1blkA16 ARG 70 HB3 0.01 -0.04 0.05 -0.04 1.80 1.77 1blkA16 ARG 70 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.57 1blkA16 ARG 70 HG3 -0.00 -0.02 -0.09 -0.04 1.67 1.52 1blkA16 ARG 70 HD2 -0.16 0.14 -0.04 -0.04 3.22 3.12 1blkA16 ARG 70 HD3 -0.50 0.00 0.02 -0.04 3.22 2.70 1blkA16 SER 71 H 0.05 0.14 0.08 -0.55 8.46 8.18 1blkA16 SER 71 HA -0.27 0.47 1.16 -0.75 4.49 5.10 1blkA16 SER 71 HB2 -0.08 -0.04 0.04 -0.04 3.95 3.84 1blkA16 SER 71 HB3 -0.10 0.08 0.06 -0.04 3.93 3.92 1blkA16 LEU 72 H -0.09 0.45 -0.02 -0.55 8.37 8.16 1blkA16 LEU 72 HA 0.03 0.15 0.82 -0.75 4.35 4.59 1blkA16 LEU 72 HB2 0.02 -0.19 -0.17 -0.04 1.64 1.26 1blkA16 LEU 72 HB3 0.04 0.00 -0.08 -0.04 1.64 1.56 1blkA16 LEU 72 HG 0.17 0.06 -0.22 -0.04 1.64 1.61 1blkA16 LEU 72 HD13 0.25 0.00 -0.38 -0.04 0.93 0.76 1blkA16 LEU 72 HD23 0.16 0.03 -0.69 -0.04 0.89 0.35 1blkA16 ASP 73 H 0.01 0.19 0.14 -0.55 8.40 8.19 1blkA16 ASP 73 HA -0.01 0.15 0.38 -0.75 4.63 4.40 1blkA16 ASP 73 HB2 0.00 0.04 0.09 -0.04 2.71 2.81 1blkA16 ASP 73 HB3 0.00 0.05 0.13 -0.04 2.70 2.84 1blkA16 ASN 74 H -0.00 0.04 -0.30 -0.55 8.53 7.73 1blkA16 ASN 74 HA -0.01 0.25 0.81 -0.75 4.76 5.06 1blkA16 ASN 74 HB2 -0.01 0.04 0.14 -0.04 2.88 3.01 1blkA16 ASN 74 HB3 -0.01 0.05 -0.14 -0.04 2.79 2.65 1blkA16 ASN 74 HD21 -0.02 0.03 0.00 -0.04 7.03 7.00 1blkA16 ASN 74 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.66 1blkA16 GLY 75 H -0.01 0.23 -0.26 -0.55 8.43 7.85 1blkA16 GLY 75 HA2 -0.01 0.16 0.43 -0.51 4.01 4.08 1blkA16 GLY 75 HA3 -0.00 0.01 0.16 -0.51 4.01 3.67 1blkA16 GLY 76 H -0.03 0.01 0.08 -0.55 8.43 7.94 1blkA16 GLY 76 HA2 -0.13 0.03 0.53 -0.51 4.01 3.94 1blkA16 GLY 76 HA3 0.07 0.22 0.73 -0.51 4.01 4.52 1blkA16 TYR 77 H 0.22 0.90 0.56 -0.55 8.29 9.41 1blkA16 TYR 77 HA 0.16 0.34 0.89 -0.75 4.56 5.19 1blkA16 TYR 77 HB2 0.15 -0.10 -0.23 -0.04 3.06 2.84 1blkA16 TYR 77 HB3 0.14 -0.04 -0.07 -0.04 2.98 2.97 1blkA16 TYR 77 HD2 0.12 0.01 -0.31 -0.04 7.15 6.93 1blkA16 TYR 77 HE2 0.22 0.02 -0.03 -0.04 6.85 7.02 1blkA16 TYR 78 H 0.21 0.28 0.17 -0.55 8.29 8.40 1blkA16 TYR 78 HA 0.22 0.14 0.69 -0.75 4.56 4.85 1blkA16 TYR 78 HB2 0.06 0.22 0.06 -0.04 3.06 3.36 1blkA16 TYR 78 HB3 0.06 0.01 -0.30 -0.04 2.98 2.71 1blkA16 TYR 78 HD2 0.06 -0.05 -0.50 -0.04 7.15 6.62 1blkA16 TYR 78 HE2 0.05 0.01 -0.18 -0.04 6.85 6.69 1blkA16 ILE 79 H 0.35 0.31 0.14 -0.55 8.25 8.50 1blkA16 ILE 79 HA -0.00 0.33 0.90 -0.75 4.18 4.66 1blkA16 ILE 79 HB 0.11 0.00 -0.01 -0.04 1.89 1.95 1blkA16 ILE 79 HG12 0.28 -0.01 -0.05 -0.04 1.49 1.67 1blkA16 ILE 79 HG13 0.23 -0.07 0.13 -0.04 1.21 1.45 1blkA16 ILE 79 HG23 0.11 0.02 -0.24 -0.04 0.93 0.78 1blkA16 ILE 79 HD13 -0.18 -0.00 -0.08 -0.04 0.88 0.57 1blkA16 SER 80 H 0.28 0.16 0.19 -0.55 8.46 8.55 1blkA16 SER 80 HA 0.21 0.28 0.97 -0.75 4.49 5.19 1blkA16 SER 80 HB2 0.21 -0.02 0.07 -0.04 3.95 4.17 1blkA16 SER 80 HB3 0.17 -0.04 0.10 -0.04 3.93 4.12 1blkA16 PRO 81 HA -0.23 0.09 0.15 -0.51 4.44 3.93 1blkA16 PRO 81 HB2 -0.04 0.04 -0.01 -0.04 2.28 2.23 1blkA16 PRO 81 HB3 -0.19 0.04 0.06 -0.04 2.02 1.89 1blkA16 PRO 81 HG2 0.08 0.04 0.06 -0.04 2.03 2.17 1blkA16 PRO 81 HG3 0.19 0.07 0.04 -0.04 2.03 2.29 1blkA16 PRO 81 HD2 0.14 0.07 0.23 -0.04 3.68 4.08 1blkA16 PRO 81 HD3 0.31 0.32 0.16 -0.04 3.65 4.39 1blkA16 ARG 82 H 0.05 0.05 -0.50 -0.55 8.46 7.51 1blkA16 ARG 82 HA -0.04 0.11 0.35 -0.75 4.34 4.01 1blkA16 ARG 82 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 1blkA16 ARG 82 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1blkA16 ARG 82 HG2 0.06 0.03 -0.15 -0.04 1.67 1.58 1blkA16 ARG 82 HG3 0.05 0.03 -0.07 -0.04 1.67 1.64 1blkA16 ARG 82 HD2 0.04 0.01 -0.01 -0.04 3.22 3.23 1blkA16 ARG 82 HD3 0.08 -0.10 -0.04 -0.04 3.22 3.12 1blkA16 ILE 83 H 0.00 0.50 -0.39 -0.55 8.25 7.82 1blkA16 ILE 83 HA -0.24 0.06 0.68 -0.75 4.18 3.92 1blkA16 ILE 83 HB -0.21 0.02 0.01 -0.04 1.89 1.66 1blkA16 ILE 83 HG12 0.10 -0.11 -0.11 -0.04 1.49 1.33 1blkA16 ILE 83 HG13 0.18 -0.01 0.21 -0.04 1.21 1.55 1blkA16 ILE 83 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.77 1blkA16 ILE 83 HD13 0.19 0.01 -0.06 -0.04 0.88 0.97 1blkA16 THR 84 H -0.46 0.22 0.18 -0.55 8.28 7.67 1blkA16 THR 84 HA -0.01 0.21 1.05 -0.75 4.39 4.89 1blkA16 THR 84 HB -0.17 -0.01 -0.02 -0.04 4.32 4.07 1blkA16 THR 84 HG23 0.05 0.02 0.05 -0.04 1.22 1.29 1blkA16 PHE 85 H 0.13 0.63 0.39 -0.55 8.34 8.93 1blkA16 PHE 85 HA 0.00 0.14 0.71 -0.75 4.62 4.72 1blkA16 PHE 85 HB2 0.09 -0.00 -0.08 -0.04 3.15 3.12 1blkA16 PHE 85 HB3 0.02 -0.11 -0.10 -0.04 3.06 2.83 1blkA16 PHE 85 HD2 -0.00 -0.04 -0.13 -0.04 7.28 7.07 1blkA16 PHE 85 HE2 -0.24 -0.03 -0.05 -0.04 7.38 7.01 1blkA16 PHE 85 HZ -0.58 -0.03 -0.03 -0.04 7.32 6.64 1blkA16 PRO 86 HA 0.10 0.09 0.41 -0.51 4.44 4.53 1blkA16 PRO 86 HB2 0.09 -0.00 -0.00 -0.04 2.28 2.32 1blkA16 PRO 86 HB3 0.06 0.07 0.06 -0.04 2.02 2.17 1blkA16 PRO 86 HG2 0.09 -0.03 0.11 -0.04 2.03 2.15 1blkA16 PRO 86 HG3 0.06 0.10 0.06 -0.04 2.03 2.22 1blkA16 PRO 86 HD2 0.25 0.08 0.21 -0.04 3.68 4.17 1blkA16 PRO 86 HD3 0.11 0.21 0.15 -0.04 3.65 4.08 1blkA16 THR 87 H 0.16 0.11 0.06 -0.55 8.28 8.06 1blkA16 THR 87 HA 0.41 0.36 0.88 -0.75 4.39 5.28 1blkA16 THR 87 HB 0.09 0.16 -0.08 -0.04 4.32 4.46 1blkA16 THR 87 HG23 0.03 -0.07 -0.03 -0.04 1.22 1.11 1blkA16 LEU 88 H -0.30 0.27 0.12 -0.55 8.37 7.91 1blkA16 LEU 88 HA -0.16 0.18 0.29 -0.75 4.35 3.89 1blkA16 LEU 88 HB2 -0.25 0.02 0.08 -0.04 1.64 1.44 1blkA16 LEU 88 HB3 0.07 0.02 -0.06 -0.04 1.64 1.62 1blkA16 LEU 88 HG -1.13 0.06 -0.03 -0.04 1.64 0.50 1blkA16 LEU 88 HD13 -0.16 0.02 -0.06 -0.04 0.93 0.69 1blkA16 LEU 88 HD23 -0.23 0.00 -0.11 -0.04 0.89 0.52 1blkA16 GLN 89 H -0.03 0.08 -0.21 -0.55 8.47 7.76 1blkA16 GLN 89 HA -0.26 0.13 0.42 -0.75 4.36 3.89 1blkA16 GLN 89 HB2 0.03 0.09 -0.03 -0.04 2.15 2.20 1blkA16 GLN 89 HB3 0.35 0.06 0.05 -0.04 2.02 2.45 1blkA16 GLN 89 HG2 -0.00 -0.17 0.05 -0.04 2.40 2.23 1blkA16 GLN 89 HG3 0.03 0.11 -0.00 -0.04 2.39 2.49 1blkA16 GLN 89 HE21 -0.15 0.04 0.02 -0.04 6.97 6.84 1blkA16 GLN 89 HE22 0.00 0.06 0.01 -0.04 7.69 7.72 1blkA16 ALA 90 H -0.05 0.00 -0.31 -0.55 8.40 7.49 1blkA16 ALA 90 HA -0.13 0.13 0.44 -0.75 4.34 4.03 1blkA16 ALA 90 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 1blkA16 LEU 91 H -0.25 0.13 -0.68 -0.55 8.37 7.02 1blkA16 LEU 91 HA -1.89 0.13 0.55 -0.75 4.35 2.39 1blkA16 LEU 91 HB2 0.02 0.04 -0.04 -0.04 1.64 1.63 1blkA16 LEU 91 HB3 -0.13 0.01 0.17 -0.04 1.64 1.65 1blkA16 LEU 91 HG 0.13 -0.03 -0.16 -0.04 1.64 1.54 1blkA16 LEU 91 HD13 0.26 -0.01 -0.18 -0.04 0.93 0.95 1blkA16 LEU 91 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.62 1blkA16 VAL 92 H -0.41 0.53 -0.00 -0.55 8.24 7.80 1blkA16 VAL 92 HA -0.31 0.05 0.16 -0.75 4.13 3.28 1blkA16 VAL 92 HB -0.93 0.05 0.04 -0.04 2.12 1.23 1blkA16 VAL 92 HG13 -1.03 -0.00 -0.08 -0.04 0.97 -0.18 1blkA16 VAL 92 HG23 -0.95 -0.06 -0.09 -0.04 0.95 -0.18 1blkA16 GLN 93 H -0.36 0.31 -0.37 -0.55 8.47 7.50 1blkA16 GLN 93 HA -0.22 0.06 0.35 -0.75 4.36 3.80 1blkA16 GLN 93 HB2 -0.13 -0.01 0.05 -0.04 2.15 2.03 1blkA16 GLN 93 HB3 -0.18 0.13 0.11 -0.04 2.02 2.04 1blkA16 GLN 93 HG2 -0.09 -0.08 0.04 -0.04 2.40 2.23 1blkA16 GLN 93 HG3 -0.20 0.17 0.06 -0.04 2.39 2.38 1blkA16 GLN 93 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 1blkA16 GLN 93 HE22 0.05 -0.01 -0.07 -0.04 7.69 7.61 1blkA16 HIS 94 H -0.34 0.26 -0.36 -0.55 8.41 7.43 1blkA16 HIS 94 HA -0.20 0.05 0.19 -0.75 4.63 3.92 1blkA16 HIS 94 HB2 -0.45 0.09 0.14 -0.04 3.26 3.01 1blkA16 HIS 94 HB3 -0.76 0.08 0.13 -0.04 3.20 2.61 1blkA16 HIS 94 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.89 1blkA16 HIS 94 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.60 1blkA16 TYR 95 H -0.31 0.40 -0.11 -0.55 8.29 7.72 1blkA16 TYR 95 HA -0.20 0.15 0.47 -0.75 4.56 4.22 1blkA16 TYR 95 HB2 -0.30 0.00 0.05 -0.04 3.06 2.77 1blkA16 TYR 95 HB3 -0.22 -0.06 0.17 -0.04 2.98 2.84 1blkA16 TYR 95 HD2 -0.14 0.15 0.01 -0.04 7.15 7.13 1blkA16 TYR 95 HE2 0.02 -0.05 -0.03 -0.04 6.85 6.74 1blkA16 SER 96 H -0.21 0.16 -0.75 -0.55 8.46 7.12 1blkA16 SER 96 HA -0.22 0.01 0.68 -0.75 4.49 4.22 1blkA16 SER 96 HB2 -0.19 0.18 0.16 -0.04 3.95 4.06 1blkA16 SER 96 HB3 -0.17 -0.04 0.11 -0.04 3.93 3.79 1blkA16 LYS 97 H -0.18 0.36 -0.23 -0.55 8.42 7.82 1blkA16 LYS 97 HA -0.10 0.19 0.88 -0.75 4.32 4.54 1blkA16 LYS 97 HB2 -0.18 0.11 0.12 -0.04 1.87 1.87 1blkA16 LYS 97 HB3 -0.11 -0.08 -0.01 -0.04 1.79 1.54 1blkA16 LYS 97 HG2 -0.08 -0.07 -0.01 -0.04 1.46 1.26 1blkA16 LYS 97 HG3 -0.08 -0.00 0.02 -0.04 1.46 1.36 1blkA16 LYS 97 HD2 -0.11 0.02 -0.41 -0.04 1.69 1.14 1blkA16 LYS 97 HD3 -0.13 0.26 -0.01 -0.04 1.68 1.76 1blkA16 LYS 97 HE2 -0.08 -0.05 -0.04 -0.04 2.99 2.78 1blkA16 LYS 97 HE3 -0.06 -0.06 -0.05 -0.04 2.99 2.79 1blkA16 LYS 98 H -0.16 0.29 0.05 -0.55 8.42 8.05 1blkA16 LYS 98 HA -0.06 0.16 0.46 -0.75 4.32 4.12 1blkA16 LYS 98 HB2 -0.05 -0.22 0.12 -0.04 1.87 1.68 1blkA16 LYS 98 HB3 -0.07 0.15 -0.05 -0.04 1.79 1.77 1blkA16 LYS 98 HG2 -0.12 -0.02 -0.11 -0.04 1.46 1.17 1blkA16 LYS 98 HG3 -0.24 0.08 -0.16 -0.04 1.46 1.11 1blkA16 LYS 98 HD2 -0.05 -0.30 -0.39 -0.04 1.69 0.91 1blkA16 LYS 98 HD3 -0.14 0.00 -0.21 -0.04 1.68 1.29 1blkA16 LYS 98 HE2 -0.28 0.17 -0.16 -0.04 2.99 2.68 1blkA16 LYS 98 HE3 -0.03 0.06 -0.72 -0.04 2.99 2.26 1blkA16 GLY 99 H -0.01 0.09 0.06 -0.55 8.43 8.02 1blkA16 GLY 99 HA2 0.07 0.31 0.84 -0.51 4.01 4.71 1blkA16 GLY 99 HA3 0.04 0.09 0.23 -0.51 4.01 3.86 1blkA16 ASP 100 H 0.03 0.11 0.07 -0.55 8.40 8.05 1blkA16 ASP 100 HA 0.04 0.07 0.36 -0.75 4.63 4.35 1blkA16 ASP 100 HB2 0.01 0.02 -0.35 -0.04 2.71 2.35 1blkA16 ASP 100 HB3 0.17 0.24 0.01 -0.04 2.70 3.08 1blkA16 GLY 101 H 0.10 0.24 -1.11 -0.55 8.43 7.12 1blkA16 GLY 101 HA2 0.06 0.08 0.37 -0.51 4.01 4.02 1blkA16 GLY 101 HA3 0.08 0.08 0.28 -0.51 4.01 3.94 1blkA16 LEU 102 H 0.02 0.22 -0.05 -0.55 8.37 8.01 1blkA16 LEU 102 HA -0.26 0.18 0.48 -0.75 4.35 4.00 1blkA16 LEU 102 HB2 -0.06 0.13 0.03 -0.04 1.64 1.69 1blkA16 LEU 102 HB3 -0.30 -0.04 0.10 -0.04 1.64 1.35 1blkA16 LEU 102 HG -0.40 0.11 0.06 -0.04 1.64 1.36 1blkA16 LEU 102 HD13 -0.95 0.01 -0.01 -0.04 0.93 -0.06 1blkA16 LEU 102 HD23 -0.96 -0.01 -0.11 -0.04 0.89 -0.23 1blkA16 CYS 103 H 0.05 0.12 -0.81 -0.55 8.50 7.32 1blkA16 CYS 103 HA 0.05 0.01 0.23 -0.75 4.58 4.12 1blkA16 CYS 103 HB2 0.04 -0.03 0.03 -0.04 2.97 2.97 1blkA16 CYS 103 HB3 0.09 -0.02 -0.16 -0.04 2.97 2.83 1blkA16 GLN 104 H 0.06 0.39 -0.91 -0.55 8.47 7.47 1blkA16 GLN 104 HA 0.03 0.12 0.55 -0.75 4.36 4.31 1blkA16 GLN 104 HB2 0.08 0.06 -0.09 -0.04 2.15 2.16 1blkA16 GLN 104 HB3 0.05 0.03 0.06 -0.04 2.02 2.12 1blkA16 GLN 104 HG2 0.03 0.22 -0.37 -0.04 2.40 2.24 1blkA16 GLN 104 HG3 0.03 -0.03 -0.21 -0.04 2.39 2.14 1blkA16 GLN 104 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 1blkA16 GLN 104 HE22 0.01 -0.00 0.02 -0.04 7.69 7.68 1blkA16 LYS 105 H 0.07 0.26 0.04 -0.55 8.42 8.23 1blkA16 LYS 105 HA 0.02 0.10 0.51 -0.75 4.32 4.19 1blkA16 LYS 105 HB2 -0.05 0.51 -0.13 -0.04 1.87 2.16 1blkA16 LYS 105 HB3 0.00 -0.17 -0.95 -0.04 1.79 0.64 1blkA16 LYS 105 HG2 -0.05 0.09 -0.66 -0.04 1.46 0.80 1blkA16 LYS 105 HG3 -0.05 0.09 -0.43 -0.04 1.46 1.02 1blkA16 LYS 105 HD2 -0.00 -0.19 -0.41 -0.04 1.69 1.05 1blkA16 LYS 105 HD3 -0.02 0.05 -0.26 -0.04 1.68 1.41 1blkA16 LYS 105 HE2 -0.03 0.14 -0.16 -0.04 2.99 2.90 1blkA16 LYS 105 HE3 -0.02 -0.15 -0.14 -0.04 2.99 2.64 1blkA16 LEU 106 H -0.20 0.54 0.15 -0.55 8.37 8.31 1blkA16 LEU 106 HA -0.27 0.13 0.54 -0.75 4.35 4.00 1blkA16 LEU 106 HB2 -0.29 0.04 0.10 -0.04 1.64 1.45 1blkA16 LEU 106 HB3 -0.38 -0.03 -0.05 -0.04 1.64 1.14 1blkA16 LEU 106 HG -0.43 0.19 -0.27 -0.04 1.64 1.08 1blkA16 LEU 106 HD13 -0.62 -0.01 -0.08 -0.04 0.93 0.18 1blkA16 LEU 106 HD23 -1.79 -0.01 -0.17 -0.04 0.89 -1.11 1blkA16 THR 107 H -0.05 0.08 0.20 -0.55 8.28 7.96 1blkA16 THR 107 HA -0.05 0.24 0.93 -0.75 4.39 4.76 1blkA16 THR 107 HB -0.02 -0.00 0.06 -0.04 4.32 4.32 1blkA16 THR 107 HG23 -0.01 0.06 -0.09 -0.04 1.22 1.14 1blkA16 LEU 108 H -0.00 0.07 -0.03 -0.55 8.37 7.86 1blkA16 LEU 108 HA -0.01 0.27 0.81 -0.75 4.35 4.66 1blkA16 LEU 108 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 1blkA16 LEU 108 HB3 0.01 0.03 -0.07 -0.04 1.64 1.56 1blkA16 LEU 108 HG -0.01 0.22 -0.34 -0.04 1.64 1.47 1blkA16 LEU 108 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1blkA16 LEU 108 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1blkA16 PRO 109 HA 0.06 -0.16 0.54 -0.51 4.44 4.38 1blkA16 PRO 109 HB2 0.13 -0.00 0.04 -0.04 2.28 2.42 1blkA16 PRO 109 HB3 0.12 -0.04 0.05 -0.04 2.02 2.11 1blkA16 PRO 109 HG2 0.08 -0.04 0.00 -0.04 2.03 2.03 1blkA16 PRO 109 HG3 -0.02 0.02 -0.04 -0.04 2.03 1.95 1blkA16 PRO 109 HD2 0.01 0.12 0.11 -0.04 3.68 3.88 1blkA16 PRO 109 HD3 -0.04 0.19 -0.12 -0.04 3.65 3.63 1blkA16 CYS 110 H 0.03 0.55 0.20 -0.55 8.50 8.73 1blkA16 CYS 110 HA 0.00 -0.00 0.35 -0.75 4.58 4.17 1blkA16 CYS 110 HB2 -0.03 -0.07 -0.19 -0.04 2.97 2.64 1blkA16 CYS 110 HB3 -0.08 0.17 0.09 -0.04 2.97 3.12 1blkA16 VAL 111 H -0.01 0.10 0.09 -0.55 8.24 7.87 1blkA16 VAL 111 HA 0.01 0.05 0.61 -0.75 4.13 4.04 1blkA16 VAL 111 HB 0.01 -0.06 0.01 -0.04 2.12 2.04 1blkA16 VAL 111 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 1blkA16 VAL 111 HG23 0.00 0.03 -0.00 -0.04 0.95 0.94 1blkA16 ASN 112 H 0.01 0.04 0.08 -0.55 8.53 8.12 1blkA16 ASN 112 HA 0.02 0.14 0.39 -0.75 4.76 4.55 1blkA16 ASN 112 HB2 0.02 0.01 0.16 -0.04 2.88 3.04 1blkA16 ASN 112 HB3 0.03 -0.08 0.18 -0.04 2.79 2.89 1blkA16 ASN 112 HD21 0.03 -0.02 0.06 -0.04 7.03 7.05 1blkA16 ASN 112 HD22 0.03 0.02 0.04 -0.04 7.74 7.78 1blkA16 LEU 113 H 0.03 0.06 0.08 -0.55 8.37 7.99 1blkA16 LEU 113 HA 0.03 -0.02 0.36 -0.75 4.35 3.97 1blkA16 LEU 113 HB2 0.02 0.19 -0.29 -0.04 1.64 1.52 1blkA16 LEU 113 HB3 0.02 0.00 0.12 -0.04 1.64 1.74 1blkA16 LEU 113 HG 0.02 -0.06 -0.02 -0.04 1.64 1.53 1blkA16 LEU 113 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1blkA16 LEU 113 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1blkA16 ALA 114 H 0.05 0.04 -0.04 -0.55 8.40 7.91 1blkA16 ALA 114 HA 0.11 0.24 0.29 -0.75 4.34 4.22 1blkA16 ALA 114 HB3 0.07 0.01 0.02 -0.04 1.41 1.47