============================================================================= 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. TYR 8 0.840 5.671 17.071 5.028 -99.200 -91.000 TYR 14 0.840 -9.966 2.878 8.625 -99.200 -91.000 PHE 22 1.000 -5.158 5.509 5.337 -99.200 -91.000 HIS 23 0.900 -3.060 -0.348 0.330 -99.200 -91.000 PHE 25 1.000 7.170 2.584 1.950 -99.200 -91.000 TRP 36 1.040 4.704 1.443 -2.466 -99.200 -91.000 TRP6 36 1.020 3.753 0.925 -0.381 -99.200 -91.000 PHE 45 1.000 10.739 7.580 2.438 -99.200 -91.000 TYR 50 0.840 5.445 8.579 11.206 -99.200 -91.000 HIS 57 0.900 -1.018 9.527 -1.983 -99.200 -91.000 PHE 58 1.000 -0.418 2.225 -3.497 -99.200 -91.000 PHE 63 1.000 -7.049 0.106 -3.629 -99.200 -91.000 PHE 81 1.000 2.380 11.106 -4.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtgA16 MET 1 HA 0.07 0.04 0.30 -0.75 4.52 4.18 2jtgA16 MET 1 HB2 0.04 -0.04 0.10 -0.04 2.15 2.21 2jtgA16 MET 1 HB3 0.05 -0.06 -0.02 -0.04 2.03 1.95 2jtgA16 MET 1 HG2 0.05 -0.02 0.01 -0.04 2.63 2.63 2jtgA16 MET 1 HG3 0.07 0.31 0.03 -0.04 2.56 2.94 2jtgA16 MET 1 HE3 0.03 -0.02 0.01 -0.04 2.10 2.09 2jtgA16 VAL 2 H 0.06 0.01 0.11 -0.55 8.24 7.87 2jtgA16 VAL 2 HA 0.01 0.24 0.88 -0.75 4.13 4.51 2jtgA16 VAL 2 HB 0.04 0.02 -0.04 -0.04 2.12 2.10 2jtgA16 VAL 2 HG13 0.11 -0.04 -0.05 -0.04 0.97 0.94 2jtgA16 VAL 2 HG23 0.01 -0.01 0.14 -0.04 0.95 1.05 2jtgA16 GLN 3 H 0.02 0.21 -0.17 -0.55 8.47 7.99 2jtgA16 GLN 3 HA -0.09 0.06 0.39 -0.75 4.36 3.96 2jtgA16 GLN 3 HB2 -0.30 0.25 0.05 -0.04 2.15 2.11 2jtgA16 GLN 3 HB3 -0.37 -0.20 -0.12 -0.04 2.02 1.29 2jtgA16 GLN 3 HG2 -1.24 -0.05 -0.09 -0.04 2.40 0.99 2jtgA16 GLN 3 HG3 -0.42 0.25 -0.18 -0.04 2.39 2.01 2jtgA16 GLN 3 HE21 -0.16 0.05 -0.03 -0.04 6.97 6.79 2jtgA16 GLN 3 HE22 -0.12 -0.02 -0.01 -0.04 7.69 7.50 2jtgA16 SER 4 H 0.00 0.14 0.07 -0.55 8.46 8.12 2jtgA16 SER 4 HA 0.14 0.17 0.72 -0.75 4.49 4.76 2jtgA16 SER 4 HB2 0.07 0.11 -0.05 -0.04 3.95 4.04 2jtgA16 SER 4 HB3 0.04 0.03 0.07 -0.04 3.93 4.03 2jtgA16 CYS 5 H 0.13 0.22 0.15 -0.55 8.50 8.45 2jtgA16 CYS 5 HA 0.26 0.23 0.62 -0.75 4.58 4.93 2jtgA16 CYS 5 HB2 0.04 0.01 -0.06 -0.04 2.97 2.92 2jtgA16 CYS 5 HB3 0.19 -0.01 -0.13 -0.04 2.97 2.98 2jtgA16 SER 6 H 0.07 0.15 0.17 -0.55 8.46 8.30 2jtgA16 SER 6 HA 0.00 0.05 0.50 -0.75 4.49 4.28 2jtgA16 SER 6 HB2 0.20 0.44 0.32 -0.04 3.95 4.87 2jtgA16 SER 6 HB3 -0.03 -0.09 0.20 -0.04 3.93 3.97 2jtgA16 ALA 7 H -0.08 -0.08 0.00 -0.55 8.40 7.70 2jtgA16 ALA 7 HA -0.15 0.12 0.42 -0.75 4.34 3.97 2jtgA16 ALA 7 HB3 -0.10 0.00 0.05 -0.04 1.41 1.32 2jtgA16 TYR 8 H 0.12 0.17 0.20 -0.55 8.29 8.23 2jtgA16 TYR 8 HA -0.01 0.05 0.54 -0.75 4.56 4.39 2jtgA16 TYR 8 HB2 0.00 0.02 0.17 -0.04 3.06 3.21 2jtgA16 TYR 8 HB3 0.01 0.04 0.04 -0.04 2.98 3.03 2jtgA16 TYR 8 HD2 0.01 0.00 -0.04 -0.04 7.15 7.07 2jtgA16 TYR 8 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 2jtgA16 GLY 9 H 0.06 0.12 0.20 -0.55 8.43 8.26 2jtgA16 GLY 9 HA2 0.09 0.02 0.37 -0.51 4.01 3.99 2jtgA16 GLY 9 HA3 0.16 0.01 0.37 -0.51 4.01 4.04 2jtgA16 CYS 10 H 0.08 0.09 -0.16 -0.55 8.50 7.97 2jtgA16 CYS 10 HA 0.13 0.19 0.47 -0.75 4.58 4.61 2jtgA16 CYS 10 HB2 0.14 0.12 -0.14 -0.04 2.97 3.05 2jtgA16 CYS 10 HB3 0.12 -0.04 -0.01 -0.04 2.97 2.99 2jtgA16 LYS 11 H 0.08 0.12 0.10 -0.55 8.42 8.17 2jtgA16 LYS 11 HA 0.06 0.27 0.81 -0.75 4.32 4.71 2jtgA16 LYS 11 HB2 0.04 0.02 0.06 -0.04 1.87 1.95 2jtgA16 LYS 11 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 2jtgA16 LYS 11 HG2 0.02 -0.04 0.06 -0.04 1.46 1.47 2jtgA16 LYS 11 HG3 0.04 0.05 0.14 -0.04 1.46 1.65 2jtgA16 LYS 11 HD2 0.04 0.08 -0.04 -0.04 1.69 1.73 2jtgA16 LYS 11 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 2jtgA16 LYS 11 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 2jtgA16 LYS 11 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 2jtgA16 ASN 12 H 0.09 -0.04 -0.36 -0.55 8.53 7.67 2jtgA16 ASN 12 HA 0.07 0.01 0.35 -0.75 4.76 4.44 2jtgA16 ASN 12 HB2 0.30 -0.02 -0.03 -0.04 2.88 3.08 2jtgA16 ASN 12 HB3 0.04 -0.10 0.01 -0.04 2.79 2.70 2jtgA16 ASN 12 HD21 0.16 0.07 -0.04 -0.04 7.03 7.17 2jtgA16 ASN 12 HD22 0.15 -0.05 -0.09 -0.04 7.74 7.70 2jtgA16 ARG 13 H 0.24 0.11 0.05 -0.55 8.46 8.31 2jtgA16 ARG 13 HA 0.15 -0.09 0.54 -0.75 4.34 4.19 2jtgA16 ARG 13 HB2 0.06 -0.07 -0.03 -0.04 1.90 1.82 2jtgA16 ARG 13 HB3 0.07 0.24 0.11 -0.04 1.80 2.18 2jtgA16 ARG 13 HG2 0.07 0.18 -0.48 -0.04 1.67 1.40 2jtgA16 ARG 13 HG3 0.06 -0.11 0.07 -0.04 1.67 1.64 2jtgA16 ARG 13 HD2 0.03 -0.11 -0.00 -0.04 3.22 3.09 2jtgA16 ARG 13 HD3 0.04 0.10 -0.04 -0.04 3.22 3.28 2jtgA16 TYR 14 H 0.14 0.06 -0.01 -0.55 8.29 7.93 2jtgA16 TYR 14 HA 0.07 0.26 0.56 -0.75 4.56 4.70 2jtgA16 TYR 14 HB2 -0.40 -0.03 0.01 -0.04 3.06 2.61 2jtgA16 TYR 14 HB3 -0.13 0.02 0.11 -0.04 2.98 2.94 2jtgA16 TYR 14 HD2 -0.12 -0.03 0.01 -0.04 7.15 6.96 2jtgA16 TYR 14 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.74 2jtgA16 ASP 15 H -0.07 0.54 0.34 -0.55 8.40 8.67 2jtgA16 ASP 15 HA -0.03 0.19 0.94 -0.75 4.63 4.98 2jtgA16 ASP 15 HB2 0.01 0.06 -0.15 -0.04 2.71 2.60 2jtgA16 ASP 15 HB3 -0.02 -0.16 0.09 -0.04 2.70 2.57 2jtgA16 LYS 16 H -0.05 0.15 0.14 -0.55 8.42 8.11 2jtgA16 LYS 16 HA -0.11 0.14 0.34 -0.75 4.32 3.94 2jtgA16 LYS 16 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 2jtgA16 LYS 16 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 2jtgA16 LYS 16 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 2jtgA16 LYS 16 HG3 -0.04 0.06 -0.06 -0.04 1.46 1.38 2jtgA16 LYS 16 HD2 -0.04 0.05 0.04 -0.04 1.69 1.69 2jtgA16 LYS 16 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2jtgA16 LYS 16 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 2jtgA16 LYS 16 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2jtgA16 ASP 17 H -0.04 -0.07 -0.30 -0.55 8.40 7.45 2jtgA16 ASP 17 HA -0.03 0.12 0.49 -0.75 4.63 4.46 2jtgA16 ASP 17 HB2 -0.02 -0.08 0.09 -0.04 2.71 2.66 2jtgA16 ASP 17 HB3 -0.02 0.05 -0.06 -0.04 2.70 2.63 2jtgA16 LYS 18 H -0.03 -0.10 -0.13 -0.55 8.42 7.61 2jtgA16 LYS 18 HA -0.03 0.10 0.50 -0.75 4.32 4.14 2jtgA16 LYS 18 HB2 -0.00 -0.05 0.14 -0.04 1.87 1.92 2jtgA16 LYS 18 HB3 -0.01 0.05 0.33 -0.04 1.79 2.12 2jtgA16 LYS 18 HG2 0.03 0.06 0.14 -0.04 1.46 1.66 2jtgA16 LYS 18 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2jtgA16 LYS 18 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 2jtgA16 LYS 18 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 2jtgA16 LYS 18 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2jtgA16 LYS 18 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 2jtgA16 PRO 19 HA -0.08 0.16 0.32 -0.51 4.44 4.33 2jtgA16 PRO 19 HB2 -0.12 -0.03 0.22 -0.04 2.28 2.31 2jtgA16 PRO 19 HB3 -0.07 0.06 0.14 -0.04 2.02 2.10 2jtgA16 PRO 19 HG2 -0.08 -0.03 -0.01 -0.04 2.03 1.86 2jtgA16 PRO 19 HG3 -0.07 0.02 0.10 -0.04 2.03 2.04 2jtgA16 PRO 19 HD2 -0.04 -0.02 0.22 -0.04 3.68 3.80 2jtgA16 PRO 19 HD3 -0.05 0.42 0.36 -0.04 3.65 4.35 2jtgA16 VAL 20 H -0.03 0.36 -1.06 -0.55 8.24 6.97 2jtgA16 VAL 20 HA -0.04 0.03 0.68 -0.75 4.13 4.06 2jtgA16 VAL 20 HB 0.00 0.00 0.02 -0.04 2.12 2.10 2jtgA16 VAL 20 HG13 0.22 -0.01 0.07 -0.04 0.97 1.21 2jtgA16 VAL 20 HG23 -0.08 -0.03 -0.01 -0.04 0.95 0.79 2jtgA16 SER 21 H 0.08 0.14 0.22 -0.55 8.46 8.36 2jtgA16 SER 21 HA 0.26 0.20 0.73 -0.75 4.49 4.93 2jtgA16 SER 21 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 2jtgA16 SER 21 HB3 0.12 0.12 0.05 -0.04 3.93 4.17 2jtgA16 PHE 22 H 0.30 0.23 0.18 -0.55 8.34 8.50 2jtgA16 PHE 22 HA 0.20 0.16 1.10 -0.75 4.62 5.32 2jtgA16 PHE 22 HB2 0.11 -0.01 0.05 -0.04 3.15 3.26 2jtgA16 PHE 22 HB3 0.11 0.07 -0.01 -0.04 3.06 3.19 2jtgA16 PHE 22 HD2 0.16 0.00 -0.32 -0.04 7.28 7.08 2jtgA16 PHE 22 HE2 0.11 0.08 -0.48 -0.04 7.38 7.05 2jtgA16 PHE 22 HZ 0.09 -0.07 -0.28 -0.04 7.32 7.01 2jtgA16 HIS 23 H 0.32 0.77 0.39 -0.55 8.41 9.34 2jtgA16 HIS 23 HA 0.15 0.16 0.86 -0.75 4.63 5.04 2jtgA16 HIS 23 HB2 0.18 -0.06 -0.07 -0.04 3.26 3.28 2jtgA16 HIS 23 HB3 0.14 0.01 -0.02 -0.04 3.20 3.28 2jtgA16 HIS 23 HD2 0.00 0.06 -0.27 -0.04 6.97 6.72 2jtgA16 HIS 23 HE1 -0.58 -0.23 0.07 -0.04 7.75 6.97 2jtgA16 LYS 24 H 0.26 0.12 0.12 -0.55 8.42 8.36 2jtgA16 LYS 24 HA 0.34 0.29 0.97 -0.75 4.32 5.17 2jtgA16 LYS 24 HB2 0.15 -0.10 0.05 -0.04 1.87 1.93 2jtgA16 LYS 24 HB3 0.19 0.10 0.02 -0.04 1.79 2.05 2jtgA16 LYS 24 HG2 0.12 -0.03 -0.01 -0.04 1.46 1.49 2jtgA16 LYS 24 HG3 0.19 0.22 0.02 -0.04 1.46 1.85 2jtgA16 LYS 24 HD2 0.15 -0.14 -0.08 -0.04 1.69 1.58 2jtgA16 LYS 24 HD3 0.09 0.00 -0.07 -0.04 1.68 1.66 2jtgA16 LYS 24 HE2 0.13 0.04 -0.16 -0.04 2.99 2.96 2jtgA16 LYS 24 HE3 0.22 0.09 -0.50 -0.04 2.99 2.76 2jtgA16 PHE 25 H 0.52 0.26 -0.44 -0.55 8.34 8.12 2jtgA16 PHE 25 HA 0.21 0.07 0.30 -0.75 4.62 4.45 2jtgA16 PHE 25 HB2 0.24 -0.14 0.05 -0.04 3.15 3.26 2jtgA16 PHE 25 HB3 0.10 0.07 -0.07 -0.04 3.06 3.13 2jtgA16 PHE 25 HD2 0.25 -0.03 -0.04 -0.04 7.28 7.42 2jtgA16 PHE 25 HE2 0.31 0.03 -0.08 -0.04 7.38 7.60 2jtgA16 PHE 25 HZ 0.27 0.04 -0.32 -0.04 7.32 7.27 2jtgA16 PRO 26 HA -0.11 0.08 0.60 -0.51 4.44 4.49 2jtgA16 PRO 26 HB2 -0.28 -0.23 0.05 -0.04 2.28 1.78 2jtgA16 PRO 26 HB3 -0.35 0.16 0.12 -0.04 2.02 1.91 2jtgA16 PRO 26 HG2 -0.66 0.09 0.05 -0.04 2.03 1.47 2jtgA16 PRO 26 HG3 -1.21 0.09 0.03 -0.04 2.03 0.91 2jtgA16 PRO 26 HD2 -1.09 0.06 0.19 -0.04 3.68 2.80 2jtgA16 PRO 26 HD3 -2.28 0.19 0.18 -0.04 3.65 1.69 2jtgA16 LEU 27 H -0.07 0.05 0.19 -0.55 8.37 7.99 2jtgA16 LEU 27 HA -0.03 0.29 0.80 -0.75 4.35 4.66 2jtgA16 LEU 27 HB2 -0.01 0.02 0.03 -0.04 1.64 1.63 2jtgA16 LEU 27 HB3 -0.00 0.07 -0.03 -0.04 1.64 1.64 2jtgA16 LEU 27 HG -0.03 -0.12 0.02 -0.04 1.64 1.47 2jtgA16 LEU 27 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 2jtgA16 LEU 27 HD23 -0.01 0.02 0.03 -0.04 0.89 0.88 2jtgA16 THR 28 H -0.07 -0.01 0.12 -0.55 8.28 7.77 2jtgA16 THR 28 HA -0.04 0.12 0.42 -0.75 4.39 4.13 2jtgA16 THR 28 HB -0.05 0.00 0.02 -0.04 4.32 4.25 2jtgA16 THR 28 HG23 -0.03 0.02 0.06 -0.04 1.22 1.23 2jtgA16 ARG 29 H -0.13 0.02 -0.53 -0.55 8.46 7.27 2jtgA16 ARG 29 HA -0.08 0.16 0.76 -0.75 4.34 4.43 2jtgA16 ARG 29 HB2 -0.15 -0.07 -0.17 -0.04 1.90 1.47 2jtgA16 ARG 29 HB3 -0.29 0.05 -0.02 -0.04 1.80 1.50 2jtgA16 ARG 29 HG2 -0.10 -0.18 -0.23 -0.04 1.67 1.12 2jtgA16 ARG 29 HG3 -0.11 0.14 -0.19 -0.04 1.67 1.46 2jtgA16 ARG 29 HD2 -0.46 0.03 -0.12 -0.04 3.22 2.63 2jtgA16 ARG 29 HD3 -0.17 -0.12 -0.75 -0.04 3.22 2.13 2jtgA16 PRO 30 HA -0.01 0.24 0.58 -0.51 4.44 4.75 2jtgA16 PRO 30 HB2 -0.00 0.03 0.05 -0.04 2.28 2.31 2jtgA16 PRO 30 HB3 -0.01 0.16 0.02 -0.04 2.02 2.15 2jtgA16 PRO 30 HG2 -0.01 -0.13 0.18 -0.04 2.03 2.03 2jtgA16 PRO 30 HG3 -0.02 0.15 0.07 -0.04 2.03 2.19 2jtgA16 PRO 30 HD2 -0.03 -0.04 0.22 -0.04 3.68 3.79 2jtgA16 PRO 30 HD3 -0.04 0.60 0.08 -0.04 3.65 4.26 2jtgA16 SER 31 H -0.00 0.22 0.13 -0.55 8.46 8.26 2jtgA16 SER 31 HA 0.02 0.11 0.41 -0.75 4.49 4.28 2jtgA16 SER 31 HB2 0.01 0.07 0.00 -0.04 3.95 4.00 2jtgA16 SER 31 HB3 0.01 0.05 0.13 -0.04 3.93 4.08 2jtgA16 LEU 32 H -0.01 0.10 -0.17 -0.55 8.37 7.75 2jtgA16 LEU 32 HA 0.03 0.10 0.34 -0.75 4.35 4.06 2jtgA16 LEU 32 HB2 0.00 0.03 0.08 -0.04 1.64 1.71 2jtgA16 LEU 32 HB3 -0.04 -0.10 -0.08 -0.04 1.64 1.38 2jtgA16 LEU 32 HG -0.01 -0.01 -0.26 -0.04 1.64 1.32 2jtgA16 LEU 32 HD13 0.08 -0.03 0.10 -0.04 0.93 1.04 2jtgA16 LEU 32 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 2jtgA16 CYS 33 H -0.03 -0.06 -1.04 -0.55 8.50 6.82 2jtgA16 CYS 33 HA -0.14 -0.01 0.27 -0.75 4.58 3.94 2jtgA16 CYS 33 HB2 -0.06 0.30 0.31 -0.04 2.97 3.49 2jtgA16 CYS 33 HB3 0.07 0.05 0.09 -0.04 2.97 3.13 2jtgA16 LYS 34 H 0.07 0.54 -0.46 -0.55 8.42 8.01 2jtgA16 LYS 34 HA 0.13 0.00 0.36 -0.75 4.32 4.06 2jtgA16 LYS 34 HB2 0.06 -0.03 0.14 -0.04 1.87 2.00 2jtgA16 LYS 34 HB3 0.06 0.24 0.17 -0.04 1.79 2.22 2jtgA16 LYS 34 HG2 0.06 -0.06 -0.14 -0.04 1.46 1.28 2jtgA16 LYS 34 HG3 0.06 -0.03 0.02 -0.04 1.46 1.47 2jtgA16 LYS 34 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.60 2jtgA16 LYS 34 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 2jtgA16 LYS 34 HE2 0.04 0.09 -0.02 -0.04 2.99 3.07 2jtgA16 LYS 34 HE3 0.05 0.00 -0.20 -0.04 2.99 2.80 2jtgA16 GLU 35 H 0.11 0.55 -0.35 -0.55 8.60 8.36 2jtgA16 GLU 35 HA 0.07 0.01 0.35 -0.75 4.29 3.96 2jtgA16 GLU 35 HB2 0.19 0.17 0.13 -0.04 2.09 2.54 2jtgA16 GLU 35 HB3 0.10 -0.10 0.04 -0.04 1.99 1.99 2jtgA16 GLU 35 HG2 0.06 -0.07 0.07 -0.04 2.34 2.36 2jtgA16 GLU 35 HG3 0.07 0.11 0.21 -0.04 2.34 2.70 2jtgA16 TRP 36 H 0.35 0.38 -0.32 -0.55 7.97 7.84 2jtgA16 TRP 36 HA -0.18 -0.03 0.37 -0.75 4.62 4.02 2jtgA16 TRP 36 HB2 0.05 0.31 0.21 -0.04 3.23 3.76 2jtgA16 TRP 36 HB3 -0.26 -0.06 -0.02 -0.04 3.23 2.84 2jtgA16 TRP 36 HD1 -0.06 -0.02 -0.14 -0.04 7.22 6.96 2jtgA16 TRP 36 HE1 0.26 -0.05 -0.25 -0.04 10.20 10.12 2jtgA16 TRP 36 HE3 -3.62 -0.01 -0.10 -0.04 7.59 3.82 2jtgA16 TRP 36 HZ2 -0.15 -0.02 -0.08 -0.04 7.44 7.14 2jtgA16 TRP 36 HZ3 -0.49 -0.10 -0.59 -0.04 7.13 5.91 2jtgA16 TRP 36 HH2 -0.07 0.03 -0.36 -0.04 7.19 6.75 2jtgA16 GLU 37 H 0.23 0.44 -0.34 -0.55 8.60 8.38 2jtgA16 GLU 37 HA -0.34 -0.02 0.38 -0.75 4.29 3.56 2jtgA16 GLU 37 HB2 0.03 0.28 0.18 -0.04 2.09 2.54 2jtgA16 GLU 37 HB3 -0.10 -0.07 0.07 -0.04 1.99 1.85 2jtgA16 GLU 37 HG2 0.27 -0.05 0.02 -0.04 2.34 2.55 2jtgA16 GLU 37 HG3 0.17 -0.01 0.13 -0.04 2.34 2.58 2jtgA16 ALA 38 H -0.01 0.38 -0.39 -0.55 8.40 7.83 2jtgA16 ALA 38 HA -0.05 -0.01 0.38 -0.75 4.34 3.91 2jtgA16 ALA 38 HB3 0.01 0.03 -0.00 -0.04 1.41 1.40 2jtgA16 ALA 39 H -0.26 0.33 -0.38 -0.55 8.40 7.55 2jtgA16 ALA 39 HA -1.26 -0.00 0.32 -0.75 4.34 2.64 2jtgA16 ALA 39 HB3 -0.76 -0.03 0.12 -0.04 1.41 0.70 2jtgA16 VAL 40 H -0.39 0.34 -0.70 -0.55 8.24 6.94 2jtgA16 VAL 40 HA -0.30 0.04 0.79 -0.75 4.13 3.90 2jtgA16 VAL 40 HB -0.62 0.20 0.27 -0.04 2.12 1.93 2jtgA16 VAL 40 HG13 -0.04 0.05 -0.01 -0.04 0.97 0.92 2jtgA16 VAL 40 HG23 -0.30 -0.03 -0.08 -0.04 0.95 0.49 2jtgA16 ARG 41 H -0.23 0.58 0.24 -0.55 8.46 8.49 2jtgA16 ARG 41 HA -0.03 -0.01 0.37 -0.75 4.34 3.91 2jtgA16 ARG 41 HB2 0.08 0.14 -0.16 -0.04 1.90 1.92 2jtgA16 ARG 41 HB3 0.05 0.19 0.41 -0.04 1.80 2.41 2jtgA16 ARG 41 HG2 0.02 -0.04 0.06 -0.04 1.67 1.67 2jtgA16 ARG 41 HG3 0.01 -0.08 0.22 -0.04 1.67 1.78 2jtgA16 ARG 41 HD2 0.05 0.10 0.06 -0.04 3.22 3.38 2jtgA16 ARG 41 HD3 0.01 -0.06 0.06 -0.04 3.22 3.18 2jtgA16 ARG 42 H -0.03 0.03 -0.50 -0.55 8.46 7.41 2jtgA16 ARG 42 HA 0.07 0.24 0.86 -0.75 4.34 4.75 2jtgA16 ARG 42 HB2 0.17 0.01 -0.09 -0.04 1.90 1.95 2jtgA16 ARG 42 HB3 0.15 -0.10 0.04 -0.04 1.80 1.85 2jtgA16 ARG 42 HG2 0.03 0.08 -0.37 -0.04 1.67 1.37 2jtgA16 ARG 42 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.57 2jtgA16 ARG 42 HD2 0.04 0.04 0.14 -0.04 3.22 3.39 2jtgA16 ARG 42 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 2jtgA16 LYS 43 H 0.13 0.18 0.05 -0.55 8.42 8.23 2jtgA16 LYS 43 HA 0.29 0.15 0.62 -0.75 4.32 4.62 2jtgA16 LYS 43 HB2 0.09 0.00 0.24 -0.04 1.87 2.17 2jtgA16 LYS 43 HB3 0.07 0.03 0.09 -0.04 1.79 1.94 2jtgA16 LYS 43 HG2 0.08 0.03 -0.00 -0.04 1.46 1.52 2jtgA16 LYS 43 HG3 0.10 -0.08 0.02 -0.04 1.46 1.46 2jtgA16 LYS 43 HD2 0.05 0.01 0.05 -0.04 1.69 1.75 2jtgA16 LYS 43 HD3 0.05 0.02 0.03 -0.04 1.68 1.73 2jtgA16 LYS 43 HE2 0.07 -0.03 0.09 -0.04 2.99 3.07 2jtgA16 LYS 43 HE3 0.08 0.01 0.08 -0.04 2.99 3.12 2jtgA16 ASN 44 H 0.52 0.35 -0.15 -0.55 8.53 8.71 2jtgA16 ASN 44 HA 0.06 0.20 0.83 -0.75 4.76 5.10 2jtgA16 ASN 44 HB2 0.07 0.03 -0.16 -0.04 2.88 2.78 2jtgA16 ASN 44 HB3 0.16 -0.05 0.05 -0.04 2.79 2.91 2jtgA16 ASN 44 HD21 -0.21 -0.04 0.01 -0.04 7.03 6.75 2jtgA16 ASN 44 HD22 -0.31 0.04 0.04 -0.04 7.74 7.47 2jtgA16 PHE 45 H 0.40 0.16 0.07 -0.55 8.34 8.41 2jtgA16 PHE 45 HA 0.02 0.01 0.28 -0.75 4.62 4.19 2jtgA16 PHE 45 HB2 -0.12 -0.01 -0.01 -0.04 3.15 2.96 2jtgA16 PHE 45 HB3 0.05 0.03 0.10 -0.04 3.06 3.20 2jtgA16 PHE 45 HD2 -0.23 -0.18 -0.06 -0.04 7.28 6.78 2jtgA16 PHE 45 HE2 -0.02 0.07 0.08 -0.04 7.38 7.47 2jtgA16 PHE 45 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 2jtgA16 LYS 46 H 0.21 0.07 -0.02 -0.55 8.42 8.12 2jtgA16 LYS 46 HA -0.17 0.29 0.91 -0.75 4.32 4.60 2jtgA16 LYS 46 HB2 0.20 0.19 0.11 -0.04 1.87 2.34 2jtgA16 LYS 46 HB3 0.17 -0.22 0.26 -0.04 1.79 1.96 2jtgA16 LYS 46 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 2jtgA16 LYS 46 HG3 -0.06 -0.10 0.06 -0.04 1.46 1.32 2jtgA16 LYS 46 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 2jtgA16 LYS 46 HD3 -0.07 0.20 0.01 -0.04 1.68 1.79 2jtgA16 LYS 46 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 2jtgA16 LYS 46 HE3 0.06 0.02 0.01 -0.04 2.99 3.05 2jtgA16 PRO 47 HA 0.02 -0.02 0.30 -0.51 4.44 4.23 2jtgA16 PRO 47 HB2 -0.08 0.04 -0.03 -0.04 2.28 2.17 2jtgA16 PRO 47 HB3 -0.05 0.06 0.08 -0.04 2.02 2.07 2jtgA16 PRO 47 HG2 -0.22 0.06 0.04 -0.04 2.03 1.88 2jtgA16 PRO 47 HG3 -0.35 0.02 -0.01 -0.04 2.03 1.64 2jtgA16 PRO 47 HD2 -0.21 0.07 0.21 -0.04 3.68 3.72 2jtgA16 PRO 47 HD3 -0.39 0.67 0.26 -0.04 3.65 4.14 2jtgA16 THR 48 H -0.06 0.00 -0.79 -0.55 8.28 6.89 2jtgA16 THR 48 HA -0.04 0.10 0.40 -0.75 4.39 4.10 2jtgA16 THR 48 HB -0.06 0.02 0.06 -0.04 4.32 4.30 2jtgA16 THR 48 HG23 -0.11 0.02 0.04 -0.04 1.22 1.12 2jtgA16 LYS 49 H -0.14 -0.00 0.08 -0.55 8.42 7.80 2jtgA16 LYS 49 HA -0.05 0.26 0.82 -0.75 4.32 4.60 2jtgA16 LYS 49 HB2 -0.42 -0.01 -0.04 -0.04 1.87 1.36 2jtgA16 LYS 49 HB3 -0.15 0.03 0.07 -0.04 1.79 1.70 2jtgA16 LYS 49 HG2 -0.10 0.16 -0.49 -0.04 1.46 0.99 2jtgA16 LYS 49 HG3 -0.18 -0.06 -0.14 -0.04 1.46 1.03 2jtgA16 LYS 49 HD2 -0.08 0.03 -0.03 -0.04 1.69 1.57 2jtgA16 LYS 49 HD3 -0.09 -0.01 -0.06 -0.04 1.68 1.48 2jtgA16 LYS 49 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.82 2jtgA16 LYS 49 HE3 -0.21 -0.02 -0.04 -0.04 2.99 2.68 2jtgA16 TYR 50 H -0.05 0.22 0.23 -0.55 8.29 8.14 2jtgA16 TYR 50 HA 0.08 0.19 0.60 -0.75 4.56 4.67 2jtgA16 TYR 50 HB2 0.02 -0.01 0.18 -0.04 3.06 3.21 2jtgA16 TYR 50 HB3 0.08 -0.02 0.03 -0.04 2.98 3.03 2jtgA16 TYR 50 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 2jtgA16 TYR 50 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 2jtgA16 SER 51 H 0.14 0.11 -0.30 -0.55 8.46 7.87 2jtgA16 SER 51 HA 0.39 -0.03 0.19 -0.75 4.49 4.29 2jtgA16 SER 51 HB2 0.18 -0.02 0.12 -0.04 3.95 4.19 2jtgA16 SER 51 HB3 0.14 0.22 0.06 -0.04 3.93 4.32 2jtgA16 SER 52 H 0.58 0.18 0.35 -0.55 8.46 9.03 2jtgA16 SER 52 HA 0.41 -0.03 0.66 -0.75 4.49 4.78 2jtgA16 SER 52 HB2 0.30 0.04 0.11 -0.04 3.95 4.36 2jtgA16 SER 52 HB3 0.27 0.11 -0.01 -0.04 3.93 4.26 2jtgA16 ILE 53 H 0.17 0.81 0.34 -0.55 8.25 9.03 2jtgA16 ILE 53 HA -0.08 -0.05 0.93 -0.75 4.18 4.22 2jtgA16 ILE 53 HB -0.43 0.02 -0.06 -0.04 1.89 1.38 2jtgA16 ILE 53 HG12 -0.61 -0.14 -0.64 -0.04 1.49 0.06 2jtgA16 ILE 53 HG13 -2.92 0.03 -0.15 -0.04 1.21 -1.88 2jtgA16 ILE 53 HG23 -0.59 0.04 0.06 -0.04 0.93 0.40 2jtgA16 ILE 53 HD13 -0.34 0.04 -0.04 -0.04 0.88 0.50 2jtgA16 CYS 54 H -0.08 0.09 0.22 -0.55 8.50 8.19 2jtgA16 CYS 54 HA -0.44 0.34 1.12 -0.75 4.58 4.85 2jtgA16 CYS 54 HB2 -1.21 0.11 0.07 -0.04 2.97 1.89 2jtgA16 CYS 54 HB3 -0.49 -0.02 -0.01 -0.04 2.97 2.41 2jtgA16 SER 55 H -0.13 0.55 0.25 -0.55 8.46 8.58 2jtgA16 SER 55 HA 0.40 0.07 0.41 -0.75 4.49 4.62 2jtgA16 SER 55 HB2 -0.01 0.04 0.01 -0.04 3.95 3.95 2jtgA16 SER 55 HB3 0.32 0.07 0.10 -0.04 3.93 4.38 2jtgA16 GLU 56 H -0.23 0.04 -0.16 -0.55 8.60 7.70 2jtgA16 GLU 56 HA -0.13 0.09 0.29 -0.75 4.29 3.79 2jtgA16 GLU 56 HB2 -0.67 -0.06 -0.05 -0.04 2.09 1.27 2jtgA16 GLU 56 HB3 -0.20 0.07 0.02 -0.04 1.99 1.84 2jtgA16 GLU 56 HG2 -0.11 0.05 0.02 -0.04 2.34 2.26 2jtgA16 GLU 56 HG3 -0.20 -0.10 0.01 -0.04 2.34 2.01 2jtgA16 HIS 57 H -0.46 0.11 -0.72 -0.55 8.41 6.80 2jtgA16 HIS 57 HA 0.06 0.17 0.82 -0.75 4.63 4.92 2jtgA16 HIS 57 HB2 -0.54 -0.00 0.04 -0.04 3.26 2.71 2jtgA16 HIS 57 HB3 -0.01 0.05 0.13 -0.04 3.20 3.32 2jtgA16 HIS 57 HD2 -0.37 -0.10 0.12 -0.04 6.97 6.58 2jtgA16 HIS 57 HE1 0.13 0.01 -0.05 -0.04 7.75 7.80 2jtgA16 PHE 58 H 0.06 0.25 0.08 -0.55 8.34 8.17 2jtgA16 PHE 58 HA -0.01 0.13 0.73 -0.75 4.62 4.71 2jtgA16 PHE 58 HB2 0.09 0.01 0.13 -0.04 3.15 3.33 2jtgA16 PHE 58 HB3 0.00 0.01 -0.01 -0.04 3.06 3.03 2jtgA16 PHE 58 HD2 -0.18 0.06 -0.09 -0.04 7.28 7.03 2jtgA16 PHE 58 HE2 -0.28 -0.07 -0.23 -0.04 7.38 6.77 2jtgA16 PHE 58 HZ -0.91 0.01 -0.15 -0.04 7.32 6.23 2jtgA16 THR 59 H 0.24 0.15 0.23 -0.55 8.28 8.35 2jtgA16 THR 59 HA 0.12 0.27 0.67 -0.75 4.39 4.70 2jtgA16 THR 59 HB 0.09 -0.10 0.04 -0.04 4.32 4.31 2jtgA16 THR 59 HG23 0.06 0.03 -0.01 -0.04 1.22 1.26 2jtgA16 PRO 60 HA 0.15 0.13 0.31 -0.51 4.44 4.52 2jtgA16 PRO 60 HB2 0.05 -0.01 0.01 -0.04 2.28 2.29 2jtgA16 PRO 60 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 2jtgA16 PRO 60 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 2jtgA16 PRO 60 HG3 -0.00 0.11 0.08 -0.04 2.03 2.18 2jtgA16 PRO 60 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 2jtgA16 PRO 60 HD3 0.07 0.30 0.24 -0.04 3.65 4.21 2jtgA16 ASP 61 H 0.09 0.13 -0.30 -0.55 8.40 7.78 2jtgA16 ASP 61 HA 0.07 0.11 0.30 -0.75 4.63 4.35 2jtgA16 ASP 61 HB2 0.05 0.01 0.04 -0.04 2.71 2.78 2jtgA16 ASP 61 HB3 0.06 -0.00 -0.04 -0.04 2.70 2.68 2jtgA16 CYS 62 H 0.13 0.37 -0.50 -0.55 8.50 7.95 2jtgA16 CYS 62 HA 0.01 0.06 0.46 -0.75 4.58 4.36 2jtgA16 CYS 62 HB2 0.03 -0.06 0.02 -0.04 2.97 2.92 2jtgA16 CYS 62 HB3 0.11 -0.00 0.12 -0.04 2.97 3.16 2jtgA16 PHE 63 H 0.22 0.56 -0.66 -0.55 8.34 7.91 2jtgA16 PHE 63 HA 0.00 0.08 0.70 -0.75 4.62 4.64 2jtgA16 PHE 63 HB2 0.02 0.17 0.14 -0.04 3.15 3.43 2jtgA16 PHE 63 HB3 0.02 -0.03 0.09 -0.04 3.06 3.09 2jtgA16 PHE 63 HD2 0.03 0.07 -0.17 -0.04 7.28 7.17 2jtgA16 PHE 63 HE2 0.08 0.02 -0.05 -0.04 7.38 7.38 2jtgA16 PHE 63 HZ 0.23 -0.09 -0.00 -0.04 7.32 7.42 2jtgA16 LYS 64 H 0.02 0.19 -0.64 -0.55 8.42 7.43 2jtgA16 LYS 64 HA 0.05 0.07 0.27 -0.75 4.32 3.96 2jtgA16 LYS 64 HB2 0.00 -0.10 0.06 -0.04 1.87 1.79 2jtgA16 LYS 64 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.73 2jtgA16 LYS 64 HG2 0.02 0.05 0.04 -0.04 1.46 1.53 2jtgA16 LYS 64 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 2jtgA16 LYS 64 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.58 2jtgA16 LYS 64 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2jtgA16 LYS 64 HE2 0.00 0.04 0.00 -0.04 2.99 3.00 2jtgA16 LYS 64 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 2jtgA16 ARG 65 H 0.03 0.07 -0.31 -0.55 8.46 7.70 2jtgA16 ARG 65 HA 0.05 0.17 0.94 -0.75 4.34 4.75 2jtgA16 ARG 65 HB2 0.03 0.01 0.01 -0.04 1.90 1.90 2jtgA16 ARG 65 HB3 0.03 -0.04 -0.00 -0.04 1.80 1.74 2jtgA16 ARG 65 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 2jtgA16 ARG 65 HG3 0.02 0.07 -0.33 -0.04 1.67 1.39 2jtgA16 ARG 65 HD2 0.00 -0.07 -0.06 -0.04 3.22 3.05 2jtgA16 ARG 65 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 2jtgA16 GLU 66 H 0.07 0.18 0.06 -0.55 8.60 8.36 2jtgA16 GLU 66 HA 0.17 0.22 0.69 -0.75 4.29 4.61 2jtgA16 GLU 66 HB2 0.07 0.06 0.06 -0.04 2.09 2.24 2jtgA16 GLU 66 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 2jtgA16 GLU 66 HG2 -0.02 -0.03 0.10 -0.04 2.34 2.35 2jtgA16 GLU 66 HG3 0.04 0.06 0.11 -0.04 2.34 2.52 2jtgA16 CYS 67 H 0.05 -0.03 -0.66 -0.55 8.50 7.32 2jtgA16 CYS 67 HA 0.03 0.17 0.55 -0.75 4.58 4.57 2jtgA16 CYS 67 HB2 0.03 -0.02 0.02 -0.04 2.97 2.96 2jtgA16 CYS 67 HB3 0.02 -0.11 0.01 -0.04 2.97 2.85 2jtgA16 ASN 68 H 0.02 0.07 0.12 -0.55 8.53 8.20 2jtgA16 ASN 68 HA 0.03 0.10 0.35 -0.75 4.76 4.50 2jtgA16 ASN 68 HB2 0.02 -0.00 0.14 -0.04 2.88 2.99 2jtgA16 ASN 68 HB3 0.02 -0.08 0.08 -0.04 2.79 2.77 2jtgA16 ASN 68 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 2jtgA16 ASN 68 HD22 0.03 -0.00 0.01 -0.04 7.74 7.73 2jtgA16 ASN 69 H 0.02 -0.16 -0.49 -0.55 8.53 7.36 2jtgA16 ASN 69 HA 0.02 0.06 0.36 -0.75 4.76 4.43 2jtgA16 ASN 69 HB2 0.01 -0.03 0.13 -0.04 2.88 2.95 2jtgA16 ASN 69 HB3 0.01 -0.03 0.05 -0.04 2.79 2.78 2jtgA16 ASN 69 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2jtgA16 ASN 69 HD22 0.02 -0.04 -0.07 -0.04 7.74 7.61 2jtgA16 LYS 70 H 0.00 0.09 0.17 -0.55 8.42 8.12 2jtgA16 LYS 70 HA -0.01 0.29 0.86 -0.75 4.32 4.70 2jtgA16 LYS 70 HB2 -0.04 -0.10 0.03 -0.04 1.87 1.73 2jtgA16 LYS 70 HB3 -0.27 -0.01 -0.04 -0.04 1.79 1.42 2jtgA16 LYS 70 HG2 -0.27 -0.00 0.01 -0.04 1.46 1.15 2jtgA16 LYS 70 HG3 -0.04 0.18 -0.44 -0.04 1.46 1.11 2jtgA16 LYS 70 HD2 -0.09 0.08 0.16 -0.04 1.69 1.80 2jtgA16 LYS 70 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 2jtgA16 LYS 70 HE2 0.02 0.00 -0.00 -0.04 2.99 2.96 2jtgA16 LYS 70 HE3 -0.00 -0.10 -0.04 -0.04 2.99 2.80 2jtgA16 LEU 71 H -0.01 0.25 0.09 -0.55 8.37 8.15 2jtgA16 LEU 71 HA -0.10 0.05 0.97 -0.75 4.35 4.52 2jtgA16 LEU 71 HB2 -0.67 0.02 0.19 -0.04 1.64 1.14 2jtgA16 LEU 71 HB3 -0.34 0.21 0.17 -0.04 1.64 1.64 2jtgA16 LEU 71 HG -0.07 -0.08 -0.10 -0.04 1.64 1.35 2jtgA16 LEU 71 HD13 -0.06 -0.06 0.04 -0.04 0.93 0.81 2jtgA16 LEU 71 HD23 -0.01 0.06 -0.33 -0.04 0.89 0.57 2jtgA16 LEU 72 H -0.10 0.11 0.10 -0.55 8.37 7.93 2jtgA16 LEU 72 HA -0.27 0.09 0.45 -0.75 4.35 3.86 2jtgA16 LEU 72 HB2 0.15 0.03 0.11 -0.04 1.64 1.89 2jtgA16 LEU 72 HB3 -0.11 0.15 -0.20 -0.04 1.64 1.44 2jtgA16 LEU 72 HG -0.03 -0.05 -0.07 -0.04 1.64 1.45 2jtgA16 LEU 72 HD13 0.09 -0.07 0.01 -0.04 0.93 0.92 2jtgA16 LEU 72 HD23 0.15 -0.05 -0.35 -0.04 0.89 0.60 2jtgA16 LYS 73 H -0.11 0.07 0.16 -0.55 8.42 7.99 2jtgA16 LYS 73 HA -0.10 0.23 0.75 -0.75 4.32 4.46 2jtgA16 LYS 73 HB2 -0.06 0.01 0.18 -0.04 1.87 1.97 2jtgA16 LYS 73 HB3 -0.05 -0.06 0.17 -0.04 1.79 1.82 2jtgA16 LYS 73 HG2 -0.04 0.06 0.07 -0.04 1.46 1.52 2jtgA16 LYS 73 HG3 -0.05 -0.01 0.12 -0.04 1.46 1.48 2jtgA16 LYS 73 HD2 -0.04 0.05 0.00 -0.04 1.69 1.67 2jtgA16 LYS 73 HD3 -0.07 0.10 -0.19 -0.04 1.68 1.48 2jtgA16 LYS 73 HE2 -0.06 -0.26 0.06 -0.04 2.99 2.70 2jtgA16 LYS 73 HE3 -0.03 0.07 0.05 -0.04 2.99 3.04 2jtgA16 GLU 74 H -0.06 0.15 0.13 -0.55 8.60 8.27 2jtgA16 GLU 74 HA -0.05 0.05 0.28 -0.75 4.29 3.82 2jtgA16 GLU 74 HB2 -0.03 -0.04 0.15 -0.04 2.09 2.12 2jtgA16 GLU 74 HB3 -0.02 0.05 -0.04 -0.04 1.99 1.94 2jtgA16 GLU 74 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 2jtgA16 GLU 74 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 2jtgA16 ASN 75 H -0.03 -0.15 -0.64 -0.55 8.53 7.16 2jtgA16 ASN 75 HA 0.01 0.12 0.53 -0.75 4.76 4.67 2jtgA16 ASN 75 HB2 -0.02 -0.12 0.05 -0.04 2.88 2.75 2jtgA16 ASN 75 HB3 0.01 0.05 -0.03 -0.04 2.79 2.77 2jtgA16 ASN 75 HD21 -0.02 -0.07 0.01 -0.04 7.03 6.91 2jtgA16 ASN 75 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2jtgA16 ALA 76 H -0.02 -0.10 -0.08 -0.55 8.40 7.66 2jtgA16 ALA 76 HA 0.05 -0.04 0.31 -0.75 4.34 3.91 2jtgA16 ALA 76 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 2jtgA16 VAL 77 H 0.50 0.13 0.15 -0.55 8.24 8.47 2jtgA16 VAL 77 HA 0.32 0.11 0.39 -0.75 4.13 4.20 2jtgA16 VAL 77 HB 0.13 -0.01 -0.10 -0.04 2.12 2.10 2jtgA16 VAL 77 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.90 2jtgA16 VAL 77 HG23 0.12 0.06 0.11 -0.04 0.95 1.19 2jtgA16 PRO 78 HA -0.74 0.18 0.33 -0.51 4.44 3.70 2jtgA16 PRO 78 HB2 -0.48 0.02 0.15 -0.04 2.28 1.93 2jtgA16 PRO 78 HB3 -1.10 0.01 0.01 -0.04 2.02 0.90 2jtgA16 PRO 78 HG2 -0.18 0.07 -0.18 -0.04 2.03 1.70 2jtgA16 PRO 78 HG3 -0.42 0.02 -0.13 -0.04 2.03 1.46 2jtgA16 PRO 78 HD2 0.02 0.14 -0.02 -0.04 3.68 3.78 2jtgA16 PRO 78 HD3 0.12 0.12 -0.03 -0.04 3.65 3.82 2jtgA16 THR 79 H -0.01 0.15 -0.75 -0.55 8.28 7.12 2jtgA16 THR 79 HA 0.02 0.06 0.30 -0.75 4.39 4.02 2jtgA16 THR 79 HB 0.02 0.07 -0.08 -0.04 4.32 4.30 2jtgA16 THR 79 HG23 0.03 0.00 -0.01 -0.04 1.22 1.20 2jtgA16 ILE 80 H 0.05 0.26 -0.23 -0.55 8.25 7.77 2jtgA16 ILE 80 HA -0.06 -0.03 0.33 -0.75 4.18 3.66 2jtgA16 ILE 80 HB 0.25 0.04 0.20 -0.04 1.89 2.34 2jtgA16 ILE 80 HG12 -0.04 -0.06 0.08 -0.04 1.49 1.43 2jtgA16 ILE 80 HG13 0.03 -0.03 0.05 -0.04 1.21 1.21 2jtgA16 ILE 80 HG23 -0.58 -0.01 -0.07 -0.04 0.93 0.23 2jtgA16 ILE 80 HD13 0.07 -0.03 0.12 -0.04 0.88 1.00 2jtgA16 PHE 81 H 0.29 0.54 -0.43 -0.55 8.34 8.19 2jtgA16 PHE 81 HA -0.08 0.18 0.90 -0.75 4.62 4.87 2jtgA16 PHE 81 HB2 -0.18 -0.16 -0.53 -0.04 3.15 2.24 2jtgA16 PHE 81 HB3 -0.13 0.15 -0.04 -0.04 3.06 2.99 2jtgA16 PHE 81 HD2 -0.18 0.10 -0.06 -0.04 7.28 7.09 2jtgA16 PHE 81 HE2 -0.17 -0.08 0.03 -0.04 7.38 7.12 2jtgA16 PHE 81 HZ -0.57 -0.13 0.01 -0.04 7.32 6.59 2jtgA16 LEU 82 H 0.07 0.11 -0.31 -0.55 8.37 7.69 2jtgA16 LEU 82 HA 0.03 -0.01 0.50 -0.75 4.35 4.12 2jtgA16 LEU 82 HB2 0.03 -0.07 -0.06 -0.04 1.64 1.49 2jtgA16 LEU 82 HB3 0.03 -0.02 0.08 -0.04 1.64 1.69 2jtgA16 LEU 82 HG 0.02 -0.00 -0.40 -0.04 1.64 1.22 2jtgA16 LEU 82 HD13 0.04 -0.05 0.05 -0.04 0.93 0.93 2jtgA16 LEU 82 HD23 0.03 -0.06 -0.07 -0.04 0.89 0.75 2jtgA16 GLU 83 H 0.02 0.23 0.24 -0.55 8.60 8.54 2jtgA16 GLU 83 HA -0.01 0.12 0.37 -0.75 4.29 4.02 2jtgA16 GLU 83 HB2 0.00 -0.07 0.07 -0.04 2.09 2.06 2jtgA16 GLU 83 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.97 2jtgA16 GLU 83 HG2 0.00 0.20 0.14 -0.04 2.34 2.65 2jtgA16 GLU 83 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 2jtgA16 LEU 84 H 0.01 0.05 -0.14 -0.55 8.37 7.76 2jtgA16 LEU 84 HA 0.01 0.17 0.91 -0.75 4.35 4.68 2jtgA16 LEU 84 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 2jtgA16 LEU 84 HB3 0.01 0.03 -0.10 -0.04 1.64 1.54 2jtgA16 LEU 84 HG 0.01 0.02 -0.16 -0.04 1.64 1.46 2jtgA16 LEU 84 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2jtgA16 LEU 84 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 2jtgA16 VAL 85 H 0.01 0.14 0.07 -0.55 8.24 7.92 2jtgA16 VAL 85 HA 0.02 0.17 0.59 -0.75 4.13 4.15 2jtgA16 VAL 85 HB 0.01 -0.05 -0.03 -0.04 2.12 2.02 2jtgA16 VAL 85 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 2jtgA16 VAL 85 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 2jtgA16 PRO 86 HA 0.02 -0.03 0.34 -0.51 4.44 4.25 2jtgA16 PRO 86 HB2 0.02 0.04 0.20 -0.04 2.28 2.49 2jtgA16 PRO 86 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 2jtgA16 PRO 86 HG2 0.03 0.09 0.11 -0.04 2.03 2.22 2jtgA16 PRO 86 HG3 0.03 0.03 0.10 -0.04 2.03 2.14 2jtgA16 PRO 86 HD2 0.03 0.10 0.16 -0.04 3.68 3.93 2jtgA16 PRO 86 HD3 0.03 0.17 0.25 -0.04 3.65 4.06 2jtgA16 ARG 87 H 0.01 0.12 0.18 -0.55 8.46 8.22 2jtgA16 ARG 87 HA 0.01 0.21 0.59 -0.75 4.34 4.39 2jtgA16 ARG 87 HB2 0.01 0.09 0.01 -0.04 1.90 1.96 2jtgA16 ARG 87 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 2jtgA16 ARG 87 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 2jtgA16 ARG 87 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 2jtgA16 ARG 87 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2jtgA16 ARG 87 HD3 0.01 0.04 -0.02 -0.04 3.22 3.20