============================================================================= 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. PHE 5 1.000 4.470 -2.127 1.256 -99.200 -91.000 TYR 7 0.840 7.569 -6.261 -3.827 -99.200 -91.000 TRP 23 1.040 -3.616 2.050 -8.686 -99.200 -91.000 TRP6 23 1.020 -1.804 3.280 -7.715 -99.200 -91.000 PHE 31 1.000 0.993 -0.097 -1.499 -99.200 -91.000 TYR 33 0.840 6.598 2.848 -0.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssoA1 ALA 1 HA -0.01 -0.03 0.20 -0.75 4.34 3.74 1ssoA1 ALA 1 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.38 1ssoA1 THR 2 H -0.02 0.19 0.15 -0.55 8.28 8.05 1ssoA1 THR 2 HA -0.04 0.05 0.82 -0.75 4.39 4.47 1ssoA1 THR 2 HB -0.05 0.02 -0.15 -0.04 4.32 4.10 1ssoA1 THR 2 HG23 -0.05 -0.01 -0.08 -0.04 1.22 1.04 1ssoA1 VAL 3 H -0.08 0.44 0.19 -0.55 8.24 8.23 1ssoA1 VAL 3 HA -0.01 0.18 0.95 -0.75 4.13 4.50 1ssoA1 VAL 3 HB 0.04 -0.01 -0.08 -0.04 2.12 2.03 1ssoA1 VAL 3 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 1ssoA1 VAL 3 HG23 0.24 0.01 -0.12 -0.04 0.95 1.04 1ssoA1 LYS 4 H -0.03 0.27 0.16 -0.55 8.42 8.27 1ssoA1 LYS 4 HA -0.51 0.14 0.89 -0.75 4.32 4.08 1ssoA1 LYS 4 HB2 -0.15 0.13 0.08 -0.04 1.87 1.90 1ssoA1 LYS 4 HB3 -0.15 -0.07 -0.02 -0.04 1.79 1.51 1ssoA1 LYS 4 HG2 -0.05 -0.05 0.14 -0.04 1.46 1.46 1ssoA1 LYS 4 HG3 -0.03 0.03 0.05 -0.04 1.46 1.47 1ssoA1 LYS 4 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1ssoA1 LYS 4 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 1ssoA1 LYS 4 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 1ssoA1 LYS 4 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1ssoA1 PHE 5 H -0.66 0.14 -0.02 -0.55 8.34 7.25 1ssoA1 PHE 5 HA -0.01 0.16 0.69 -0.75 4.62 4.71 1ssoA1 PHE 5 HB2 0.08 0.01 0.02 -0.04 3.15 3.22 1ssoA1 PHE 5 HB3 0.01 -0.02 0.04 -0.04 3.06 3.05 1ssoA1 PHE 5 HD2 0.16 0.05 -0.33 -0.04 7.28 7.12 1ssoA1 PHE 5 HE2 -0.31 0.05 -0.23 -0.04 7.38 6.85 1ssoA1 PHE 5 HZ -0.50 0.03 -0.20 -0.04 7.32 6.61 1ssoA1 LYS 6 H -0.05 0.17 0.02 -0.55 8.42 8.01 1ssoA1 LYS 6 HA 0.02 0.13 0.36 -0.75 4.32 4.08 1ssoA1 LYS 6 HB2 -0.02 0.05 -0.32 -0.04 1.87 1.54 1ssoA1 LYS 6 HB3 -0.07 -0.04 0.12 -0.04 1.79 1.76 1ssoA1 LYS 6 HG2 -0.00 -0.15 -0.14 -0.04 1.46 1.12 1ssoA1 LYS 6 HG3 -0.01 0.14 -0.03 -0.04 1.46 1.52 1ssoA1 LYS 6 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1ssoA1 LYS 6 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.51 1ssoA1 LYS 6 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1ssoA1 LYS 6 HE3 -0.01 0.07 -0.05 -0.04 2.99 2.96 1ssoA1 TYR 7 H 0.15 0.53 -0.02 -0.55 8.29 8.40 1ssoA1 TYR 7 HA 0.04 0.18 0.97 -0.75 4.56 5.00 1ssoA1 TYR 7 HB2 0.08 0.07 0.16 -0.04 3.06 3.32 1ssoA1 TYR 7 HB3 0.05 0.06 0.04 -0.04 2.98 3.09 1ssoA1 TYR 7 HD2 0.10 -0.00 0.01 -0.04 7.15 7.21 1ssoA1 TYR 7 HE2 0.00 -0.04 0.00 -0.04 6.85 6.78 1ssoA1 LYS 8 H 0.09 0.21 0.07 -0.55 8.42 8.24 1ssoA1 LYS 8 HA 0.05 0.04 0.31 -0.75 4.32 3.97 1ssoA1 LYS 8 HB2 0.11 -0.06 -0.28 -0.04 1.87 1.60 1ssoA1 LYS 8 HB3 0.07 0.12 0.23 -0.04 1.79 2.17 1ssoA1 LYS 8 HG2 0.04 0.03 0.07 -0.04 1.46 1.55 1ssoA1 LYS 8 HG3 0.05 -0.03 0.06 -0.04 1.46 1.50 1ssoA1 LYS 8 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 1ssoA1 LYS 8 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1ssoA1 LYS 8 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 1ssoA1 LYS 8 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1ssoA1 GLY 9 H 0.03 0.04 -0.22 -0.55 8.43 7.74 1ssoA1 GLY 9 HA2 0.02 -0.01 0.21 -0.51 4.01 3.71 1ssoA1 GLY 9 HA3 0.02 0.12 0.40 -0.51 4.01 4.05 1ssoA1 GLU 10 H 0.07 -0.08 -0.74 -0.55 8.60 7.30 1ssoA1 GLU 10 HA 0.04 0.23 0.84 -0.75 4.29 4.65 1ssoA1 GLU 10 HB2 0.09 0.27 -0.03 -0.04 2.09 2.37 1ssoA1 GLU 10 HB3 0.14 -0.19 0.19 -0.04 1.99 2.09 1ssoA1 GLU 10 HG2 0.05 0.01 -0.10 -0.04 2.34 2.25 1ssoA1 GLU 10 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 1ssoA1 GLU 11 H 0.01 0.23 -0.12 -0.55 8.60 8.17 1ssoA1 GLU 11 HA 0.00 0.22 0.47 -0.75 4.29 4.22 1ssoA1 GLU 11 HB2 -0.03 -0.02 0.14 -0.04 2.09 2.14 1ssoA1 GLU 11 HB3 -0.05 0.09 0.04 -0.04 1.99 2.04 1ssoA1 GLU 11 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1ssoA1 GLU 11 HG3 -0.00 -0.12 -0.04 -0.04 2.34 2.14 1ssoA1 LYS 12 H -0.01 0.05 0.03 -0.55 8.42 7.94 1ssoA1 LYS 12 HA -0.10 0.19 0.59 -0.75 4.32 4.25 1ssoA1 LYS 12 HB2 0.12 -0.17 0.08 -0.04 1.87 1.85 1ssoA1 LYS 12 HB3 -0.37 0.03 0.04 -0.04 1.79 1.45 1ssoA1 LYS 12 HG2 0.06 0.07 -0.02 -0.04 1.46 1.52 1ssoA1 LYS 12 HG3 0.25 0.05 -0.03 -0.04 1.46 1.69 1ssoA1 LYS 12 HD2 0.55 -0.06 -0.02 -0.04 1.69 2.11 1ssoA1 LYS 12 HD3 0.21 0.03 -0.01 -0.04 1.68 1.86 1ssoA1 LYS 12 HE2 0.10 0.03 -0.01 -0.04 2.99 3.06 1ssoA1 LYS 12 HE3 0.15 -0.02 -0.01 -0.04 2.99 3.07 1ssoA1 GLN 13 H -0.35 0.22 0.14 -0.55 8.47 7.94 1ssoA1 GLN 13 HA -0.46 0.21 0.76 -0.75 4.36 4.11 1ssoA1 GLN 13 HB2 -0.18 0.08 -0.31 -0.04 2.15 1.70 1ssoA1 GLN 13 HB3 -0.17 -0.02 0.00 -0.04 2.02 1.79 1ssoA1 GLN 13 HG2 -0.16 -0.06 -0.21 -0.04 2.40 1.93 1ssoA1 GLN 13 HG3 -0.18 0.04 -0.07 -0.04 2.39 2.14 1ssoA1 GLN 13 HE21 -0.09 0.00 -0.11 -0.04 6.97 6.74 1ssoA1 GLN 13 HE22 -0.07 -0.01 -0.07 -0.04 7.69 7.50 1ssoA1 VAL 14 H -0.35 0.53 0.18 -0.55 8.24 8.05 1ssoA1 VAL 14 HA -0.18 0.11 0.75 -0.75 4.13 4.06 1ssoA1 VAL 14 HB -0.14 -0.02 -0.01 -0.04 2.12 1.91 1ssoA1 VAL 14 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.74 1ssoA1 VAL 14 HG23 -0.47 -0.00 -0.30 -0.04 0.95 0.13 1ssoA1 ASP 15 H -0.08 0.16 0.13 -0.55 8.40 8.06 1ssoA1 ASP 15 HA -0.06 0.11 0.53 -0.75 4.63 4.46 1ssoA1 ASP 15 HB2 -0.03 0.01 0.19 -0.04 2.71 2.84 1ssoA1 ASP 15 HB3 -0.02 -0.08 0.12 -0.04 2.70 2.68 1ssoA1 ILE 16 H -0.03 0.41 0.33 -0.55 8.25 8.42 1ssoA1 ILE 16 HA -0.02 0.05 0.38 -0.75 4.18 3.84 1ssoA1 ILE 16 HB -0.01 0.03 0.05 -0.04 1.89 1.92 1ssoA1 ILE 16 HG12 0.01 0.02 -0.15 -0.04 1.49 1.33 1ssoA1 ILE 16 HG13 0.02 -0.04 0.04 -0.04 1.21 1.19 1ssoA1 ILE 16 HG23 -0.00 -0.03 0.07 -0.04 0.93 0.93 1ssoA1 ILE 16 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.82 1ssoA1 SER 17 H -0.01 0.01 -0.21 -0.55 8.46 7.71 1ssoA1 SER 17 HA 0.01 0.16 0.46 -0.75 4.49 4.37 1ssoA1 SER 17 HB2 -0.00 -0.10 0.08 -0.04 3.95 3.89 1ssoA1 SER 17 HB3 0.01 0.04 -0.03 -0.04 3.93 3.92 1ssoA1 LYS 18 H -0.00 -0.06 -0.30 -0.55 8.42 7.51 1ssoA1 LYS 18 HA 0.03 0.04 0.42 -0.75 4.32 4.06 1ssoA1 LYS 18 HB2 -0.01 -0.13 0.16 -0.04 1.87 1.85 1ssoA1 LYS 18 HB3 0.03 -0.02 -0.05 -0.04 1.79 1.71 1ssoA1 LYS 18 HG2 0.04 0.11 0.08 -0.04 1.46 1.65 1ssoA1 LYS 18 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 1ssoA1 LYS 18 HD2 -0.01 -0.07 0.07 -0.04 1.69 1.64 1ssoA1 LYS 18 HD3 -0.02 -0.05 0.09 -0.04 1.68 1.66 1ssoA1 LYS 18 HE2 -0.01 -0.00 0.06 -0.04 2.99 3.00 1ssoA1 LYS 18 HE3 0.02 0.12 0.05 -0.04 2.99 3.14 1ssoA1 ILE 19 H 0.01 0.22 -0.44 -0.55 8.25 7.49 1ssoA1 ILE 19 HA 0.08 -0.12 0.36 -0.75 4.18 3.75 1ssoA1 ILE 19 HB 0.01 0.23 -0.05 -0.04 1.89 2.05 1ssoA1 ILE 19 HG12 -0.13 -0.11 -0.14 -0.04 1.49 1.07 1ssoA1 ILE 19 HG13 -0.05 0.26 -0.07 -0.04 1.21 1.31 1ssoA1 ILE 19 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.70 1ssoA1 ILE 19 HD13 -0.13 -0.02 -0.11 -0.04 0.88 0.58 1ssoA1 LYS 20 H 0.11 0.14 0.19 -0.55 8.42 8.31 1ssoA1 LYS 20 HA 0.07 0.25 0.94 -0.75 4.32 4.82 1ssoA1 LYS 20 HB2 0.09 0.21 0.27 -0.04 1.87 2.40 1ssoA1 LYS 20 HB3 0.08 -0.07 0.07 -0.04 1.79 1.83 1ssoA1 LYS 20 HG2 0.05 0.01 0.05 -0.04 1.46 1.53 1ssoA1 LYS 20 HG3 0.06 0.12 -0.13 -0.04 1.46 1.46 1ssoA1 LYS 20 HD2 0.04 -0.08 -0.07 -0.04 1.69 1.55 1ssoA1 LYS 20 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 1ssoA1 LYS 20 HE2 0.03 0.03 -0.00 -0.04 2.99 3.00 1ssoA1 LYS 20 HE3 0.03 0.00 -0.02 -0.04 2.99 2.97 1ssoA1 LYS 21 H 0.20 0.10 0.29 -0.55 8.42 8.46 1ssoA1 LYS 21 HA 0.18 0.28 0.92 -0.75 4.32 4.95 1ssoA1 LYS 21 HB2 0.25 -0.07 0.08 -0.04 1.87 2.09 1ssoA1 LYS 21 HB3 0.31 0.01 -0.02 -0.04 1.79 2.05 1ssoA1 LYS 21 HG2 0.09 0.09 0.02 -0.04 1.46 1.62 1ssoA1 LYS 21 HG3 0.08 -0.02 -0.18 -0.04 1.46 1.30 1ssoA1 LYS 21 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 1ssoA1 LYS 21 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.50 1ssoA1 LYS 21 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1ssoA1 LYS 21 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1ssoA1 VAL 22 H 0.32 0.27 0.10 -0.55 8.24 8.38 1ssoA1 VAL 22 HA 0.18 0.15 0.86 -0.75 4.13 4.56 1ssoA1 VAL 22 HB 0.16 -0.01 -0.00 -0.04 2.12 2.23 1ssoA1 VAL 22 HG13 0.15 0.00 -0.13 -0.04 0.97 0.94 1ssoA1 VAL 22 HG23 0.19 0.01 -0.38 -0.04 0.95 0.72 1ssoA1 TRP 23 H -0.42 0.49 0.15 -0.55 7.97 7.64 1ssoA1 TRP 23 HA 0.01 0.15 0.79 -0.75 4.62 4.82 1ssoA1 TRP 23 HB2 -0.00 0.06 -0.03 -0.04 3.23 3.22 1ssoA1 TRP 23 HB3 0.01 0.03 -0.19 -0.04 3.23 3.04 1ssoA1 TRP 23 HD1 -0.02 0.05 -0.26 -0.04 7.22 6.94 1ssoA1 TRP 23 HE1 -0.04 -0.01 -0.07 -0.04 10.20 10.04 1ssoA1 TRP 23 HE3 0.04 -0.12 -0.38 -0.04 7.59 7.09 1ssoA1 TRP 23 HZ2 -0.04 0.01 -0.07 -0.04 7.44 7.29 1ssoA1 TRP 23 HZ3 0.06 -0.04 -0.26 -0.04 7.13 6.84 1ssoA1 TRP 23 HH2 -0.00 0.03 -0.21 -0.04 7.19 6.97 1ssoA1 ARG 24 H 0.06 0.18 0.10 -0.55 8.46 8.24 1ssoA1 ARG 24 HA -0.21 -0.05 0.71 -0.75 4.34 4.04 1ssoA1 ARG 24 HB2 -0.05 0.23 -0.09 -0.04 1.90 1.96 1ssoA1 ARG 24 HB3 -0.05 -0.06 0.04 -0.04 1.80 1.70 1ssoA1 ARG 24 HG2 0.04 -0.07 0.16 -0.04 1.67 1.76 1ssoA1 ARG 24 HG3 0.02 0.01 -0.02 -0.04 1.67 1.63 1ssoA1 ARG 24 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.17 1ssoA1 ARG 24 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1ssoA1 VAL 25 H -0.14 0.17 0.03 -0.55 8.24 7.74 1ssoA1 VAL 25 HA 0.08 0.14 0.80 -0.75 4.13 4.40 1ssoA1 VAL 25 HB -0.02 -0.06 0.06 -0.04 2.12 2.07 1ssoA1 VAL 25 HG13 0.07 0.00 -0.10 -0.04 0.97 0.90 1ssoA1 VAL 25 HG23 0.21 0.04 -0.14 -0.04 0.95 1.02 1ssoA1 GLY 26 H 0.03 0.19 0.07 -0.55 8.43 8.17 1ssoA1 GLY 26 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1ssoA1 GLY 26 HA3 -0.00 -0.03 0.46 -0.51 4.01 3.92 1ssoA1 LYS 27 H -0.02 0.03 0.34 -0.55 8.42 8.22 1ssoA1 LYS 27 HA -0.02 0.22 0.89 -0.75 4.32 4.66 1ssoA1 LYS 27 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.88 1ssoA1 LYS 27 HB3 -0.03 -0.05 0.00 -0.04 1.79 1.68 1ssoA1 LYS 27 HG2 -0.01 0.10 0.03 -0.04 1.46 1.53 1ssoA1 LYS 27 HG3 -0.01 -0.03 -0.12 -0.04 1.46 1.26 1ssoA1 LYS 27 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1ssoA1 LYS 27 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1ssoA1 LYS 27 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1ssoA1 LYS 27 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1ssoA1 MET 28 H -0.05 -0.04 0.22 -0.55 8.47 8.05 1ssoA1 MET 28 HA -0.09 -0.06 0.49 -0.75 4.52 4.11 1ssoA1 MET 28 HB2 -0.09 0.01 0.15 -0.04 2.15 2.19 1ssoA1 MET 28 HB3 -0.15 0.09 0.13 -0.04 2.03 2.06 1ssoA1 MET 28 HG2 -0.09 -0.08 0.11 -0.04 2.63 2.53 1ssoA1 MET 28 HG3 -0.06 -0.06 0.08 -0.04 2.56 2.48 1ssoA1 MET 28 HE3 -0.12 -0.00 -0.12 -0.04 2.10 1.82 1ssoA1 ILE 29 H -0.21 0.50 0.23 -0.55 8.25 8.22 1ssoA1 ILE 29 HA -0.29 0.02 0.84 -0.75 4.18 3.99 1ssoA1 ILE 29 HB -0.20 0.05 -0.16 -0.04 1.89 1.54 1ssoA1 ILE 29 HG12 -0.10 -0.01 -0.14 -0.04 1.49 1.20 1ssoA1 ILE 29 HG13 -0.10 -0.02 -0.74 -0.04 1.21 0.30 1ssoA1 ILE 29 HG23 -0.23 -0.03 -0.22 -0.04 0.93 0.41 1ssoA1 ILE 29 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.69 1ssoA1 SER 30 H -0.77 0.38 0.20 -0.55 8.46 7.73 1ssoA1 SER 30 HA -1.09 0.18 1.11 -0.75 4.49 3.93 1ssoA1 SER 30 HB2 -1.26 0.04 0.09 -0.04 3.95 2.79 1ssoA1 SER 30 HB3 -0.72 0.02 0.20 -0.04 3.93 3.39 1ssoA1 PHE 31 H -0.76 0.48 0.41 -0.55 8.34 7.92 1ssoA1 PHE 31 HA -0.56 0.06 0.47 -0.75 4.62 3.84 1ssoA1 PHE 31 HB2 0.02 -0.05 0.14 -0.04 3.15 3.22 1ssoA1 PHE 31 HB3 -0.14 0.06 0.22 -0.04 3.06 3.15 1ssoA1 PHE 31 HD2 -0.08 0.00 -0.24 -0.04 7.28 6.92 1ssoA1 PHE 31 HE2 -0.30 -0.03 -0.22 -0.04 7.38 6.79 1ssoA1 PHE 31 HZ -1.02 -0.05 -0.24 -0.04 7.32 5.97 1ssoA1 THR 32 H 0.34 0.43 0.22 -0.55 8.28 8.72 1ssoA1 THR 32 HA 0.03 0.15 0.85 -0.75 4.39 4.66 1ssoA1 THR 32 HB 0.07 0.01 -0.05 -0.04 4.32 4.31 1ssoA1 THR 32 HG23 0.43 -0.01 -0.26 -0.04 1.22 1.34 1ssoA1 TYR 33 H -0.59 0.48 0.05 -0.55 8.29 7.68 1ssoA1 TYR 33 HA 0.02 0.21 0.89 -0.75 4.56 4.92 1ssoA1 TYR 33 HB2 0.01 0.07 -0.17 -0.04 3.06 2.93 1ssoA1 TYR 33 HB3 -0.09 -0.05 -0.14 -0.04 2.98 2.67 1ssoA1 TYR 33 HD2 -0.04 -0.07 -0.35 -0.04 7.15 6.65 1ssoA1 TYR 33 HE2 0.08 -0.13 -0.13 -0.04 6.85 6.62 1ssoA1 ASP 34 H 0.14 0.48 0.09 -0.55 8.40 8.57 1ssoA1 ASP 34 HA 0.05 -0.10 0.57 -0.75 4.63 4.41 1ssoA1 ASP 34 HB2 0.06 0.14 0.12 -0.04 2.71 2.99 1ssoA1 ASP 34 HB3 0.07 0.05 0.09 -0.04 2.70 2.86 1ssoA1 GLU 35 H 0.10 0.10 0.26 -0.55 8.60 8.52 1ssoA1 GLU 35 HA 0.20 0.11 0.41 -0.75 4.29 4.26 1ssoA1 GLU 35 HB2 0.14 0.03 0.21 -0.04 2.09 2.43 1ssoA1 GLU 35 HB3 0.08 -0.09 0.03 -0.04 1.99 1.97 1ssoA1 GLU 35 HG2 0.10 0.04 -0.02 -0.04 2.34 2.42 1ssoA1 GLU 35 HG3 0.23 0.02 0.05 -0.04 2.34 2.61 1ssoA1 GLY 36 H 0.06 -0.15 -0.03 -0.55 8.43 7.76 1ssoA1 GLY 36 HA2 0.04 0.03 0.17 -0.51 4.01 3.73 1ssoA1 GLY 36 HA3 0.04 0.27 0.88 -0.51 4.01 4.69 1ssoA1 GLY 37 H 0.03 -0.14 0.10 -0.55 8.43 7.87 1ssoA1 GLY 37 HA2 0.02 0.24 0.75 -0.51 4.01 4.51 1ssoA1 GLY 37 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 1ssoA1 GLY 38 H 0.02 0.01 0.14 -0.55 8.43 8.05 1ssoA1 GLY 38 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1ssoA1 GLY 38 HA3 0.01 0.17 0.50 -0.51 4.01 4.18 1ssoA1 LYS 39 H 0.01 0.07 0.12 -0.55 8.42 8.06 1ssoA1 LYS 39 HA -0.00 0.15 0.73 -0.75 4.32 4.44 1ssoA1 LYS 39 HB2 0.01 -0.05 0.14 -0.04 1.87 1.92 1ssoA1 LYS 39 HB3 -0.00 0.12 -0.02 -0.04 1.79 1.84 1ssoA1 LYS 39 HG2 -0.00 0.04 0.02 -0.04 1.46 1.49 1ssoA1 LYS 39 HG3 0.00 -0.03 -0.05 -0.04 1.46 1.35 1ssoA1 LYS 39 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1ssoA1 LYS 39 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 1ssoA1 LYS 39 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1ssoA1 LYS 39 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1ssoA1 THR 40 H -0.01 0.16 0.17 -0.55 8.28 8.06 1ssoA1 THR 40 HA -0.03 -0.02 0.37 -0.75 4.39 3.95 1ssoA1 THR 40 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 1ssoA1 THR 40 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.99 1ssoA1 GLY 41 H -0.16 0.27 0.30 -0.55 8.43 8.30 1ssoA1 GLY 41 HA2 -0.13 0.10 0.75 -0.51 4.01 4.22 1ssoA1 GLY 41 HA3 -0.25 -0.01 0.47 -0.51 4.01 3.70 1ssoA1 ARG 42 H -0.14 0.23 0.11 -0.55 8.46 8.11 1ssoA1 ARG 42 HA -0.13 0.07 0.58 -0.75 4.34 4.10 1ssoA1 ARG 42 HB2 -0.03 -0.00 0.15 -0.04 1.90 1.98 1ssoA1 ARG 42 HB3 0.00 -0.01 0.02 -0.04 1.80 1.77 1ssoA1 ARG 42 HG2 0.14 0.14 0.14 -0.04 1.67 2.05 1ssoA1 ARG 42 HG3 0.05 -0.03 0.02 -0.04 1.67 1.68 1ssoA1 ARG 42 HD2 0.12 -0.01 0.01 -0.04 3.22 3.30 1ssoA1 ARG 42 HD3 0.31 -0.01 -0.01 -0.04 3.22 3.47 1ssoA1 GLY 43 H 0.03 0.43 0.34 -0.55 8.43 8.69 1ssoA1 GLY 43 HA2 0.12 0.10 0.60 -0.51 4.01 4.32 1ssoA1 GLY 43 HA3 0.37 0.03 0.24 -0.51 4.01 4.13 1ssoA1 ALA 44 H 0.14 0.17 0.06 -0.55 8.40 8.22 1ssoA1 ALA 44 HA -0.50 0.23 1.13 -0.75 4.34 4.45 1ssoA1 ALA 44 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 1ssoA1 VAL 45 H -0.76 0.24 0.09 -0.55 8.24 7.26 1ssoA1 VAL 45 HA -0.19 -0.00 0.67 -0.75 4.13 3.85 1ssoA1 VAL 45 HB 0.10 -0.07 -0.08 -0.04 2.12 2.03 1ssoA1 VAL 45 HG13 -0.23 0.02 -0.19 -0.04 0.97 0.53 1ssoA1 VAL 45 HG23 0.16 0.06 -0.04 -0.04 0.95 1.09 1ssoA1 SER 46 H -0.08 0.05 0.18 -0.55 8.46 8.06 1ssoA1 SER 46 HA -0.11 0.14 0.70 -0.75 4.49 4.47 1ssoA1 SER 46 HB2 -0.06 -0.02 0.16 -0.04 3.95 3.99 1ssoA1 SER 46 HB3 -0.05 -0.13 0.21 -0.04 3.93 3.91 1ssoA1 GLU 47 H -0.05 0.13 0.18 -0.55 8.60 8.31 1ssoA1 GLU 47 HA -0.03 0.17 0.54 -0.75 4.29 4.21 1ssoA1 GLU 47 HB2 -0.04 0.17 0.14 -0.04 2.09 2.32 1ssoA1 GLU 47 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 1ssoA1 GLU 47 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 1ssoA1 GLU 47 HG3 -0.03 0.06 0.02 -0.04 2.34 2.35 1ssoA1 LYS 48 H -0.03 -0.03 0.04 -0.55 8.42 7.84 1ssoA1 LYS 48 HA -0.01 0.19 0.48 -0.75 4.32 4.23 1ssoA1 LYS 48 HB2 -0.02 -0.10 0.08 -0.04 1.87 1.79 1ssoA1 LYS 48 HB3 -0.01 0.06 0.00 -0.04 1.79 1.80 1ssoA1 LYS 48 HG2 -0.01 0.08 0.02 -0.04 1.46 1.50 1ssoA1 LYS 48 HG3 -0.02 -0.08 0.04 -0.04 1.46 1.36 1ssoA1 LYS 48 HD2 -0.01 0.00 0.02 -0.04 1.69 1.65 1ssoA1 LYS 48 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1ssoA1 LYS 48 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 1ssoA1 LYS 48 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 1ssoA1 ASP 49 H -0.01 -0.15 -0.32 -0.55 8.40 7.37 1ssoA1 ASP 49 HA 0.00 0.09 0.38 -0.75 4.63 4.35 1ssoA1 ASP 49 HB2 -0.01 -0.22 0.08 -0.04 2.71 2.52 1ssoA1 ASP 49 HB3 0.05 0.18 -0.01 -0.04 2.70 2.88 1ssoA1 ALA 50 H 0.02 0.04 -0.55 -0.55 8.40 7.36 1ssoA1 ALA 50 HA 0.09 -0.02 0.42 -0.75 4.34 4.09 1ssoA1 ALA 50 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 1ssoA1 PRO 51 HA 0.01 0.16 0.36 -0.51 4.44 4.46 1ssoA1 PRO 51 HB2 0.01 -0.25 0.07 -0.04 2.28 2.06 1ssoA1 PRO 51 HB3 0.01 0.10 0.18 -0.04 2.02 2.26 1ssoA1 PRO 51 HG2 0.03 -0.02 -0.12 -0.04 2.03 1.88 1ssoA1 PRO 51 HG3 0.01 0.24 0.17 -0.04 2.03 2.41 1ssoA1 PRO 51 HD2 0.07 0.03 0.10 -0.04 3.68 3.85 1ssoA1 PRO 51 HD3 0.06 0.15 0.29 -0.04 3.65 4.11 1ssoA1 LYS 52 H 0.01 0.12 0.17 -0.55 8.42 8.16 1ssoA1 LYS 52 HA 0.01 0.24 0.73 -0.75 4.32 4.55 1ssoA1 LYS 52 HB2 0.01 -0.02 0.13 -0.04 1.87 1.94 1ssoA1 LYS 52 HB3 0.01 0.02 0.04 -0.04 1.79 1.81 1ssoA1 LYS 52 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1ssoA1 LYS 52 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 1ssoA1 LYS 52 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1ssoA1 LYS 52 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 1ssoA1 LYS 52 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1ssoA1 LYS 52 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1ssoA1 GLU 53 H 0.01 0.06 -0.03 -0.55 8.60 8.10 1ssoA1 GLU 53 HA 0.02 0.18 0.65 -0.75 4.29 4.38 1ssoA1 GLU 53 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1ssoA1 GLU 53 HB3 0.01 0.06 0.19 -0.04 1.99 2.20 1ssoA1 GLU 53 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 1ssoA1 GLU 53 HG3 0.01 -0.05 -0.09 -0.04 2.34 2.16 1ssoA1 LEU 54 H 0.03 0.21 -0.82 -0.55 8.37 7.24 1ssoA1 LEU 54 HA 0.05 0.25 0.79 -0.75 4.35 4.67 1ssoA1 LEU 54 HB2 0.05 -0.02 -0.20 -0.04 1.64 1.43 1ssoA1 LEU 54 HB3 0.05 0.08 -0.11 -0.04 1.64 1.62 1ssoA1 LEU 54 HG 0.10 -0.02 -0.14 -0.04 1.64 1.54 1ssoA1 LEU 54 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 1ssoA1 LEU 54 HD23 0.18 0.00 -0.13 -0.04 0.89 0.90 1ssoA1 LEU 55 H 0.03 0.19 -0.04 -0.55 8.37 8.00 1ssoA1 LEU 55 HA 0.04 0.06 0.31 -0.75 4.35 4.00 1ssoA1 LEU 55 HB2 0.02 0.06 0.03 -0.04 1.64 1.71 1ssoA1 LEU 55 HB3 0.02 0.03 0.02 -0.04 1.64 1.67 1ssoA1 LEU 55 HG 0.02 -0.05 0.02 -0.04 1.64 1.59 1ssoA1 LEU 55 HD13 0.01 0.03 0.02 -0.04 0.93 0.94 1ssoA1 LEU 55 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1ssoA1 GLN 56 H 0.03 0.00 -0.83 -0.55 8.47 7.12 1ssoA1 GLN 56 HA 0.02 0.07 0.18 -0.75 4.36 3.88 1ssoA1 GLN 56 HB2 0.03 0.00 -0.26 -0.04 2.15 1.88 1ssoA1 GLN 56 HB3 0.03 0.07 -0.19 -0.04 2.02 1.88 1ssoA1 GLN 56 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.32 1ssoA1 GLN 56 HG3 0.02 0.01 -0.04 -0.04 2.39 2.33 1ssoA1 GLN 56 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1ssoA1 GLN 56 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1ssoA1 MET 57 H 0.04 0.30 -0.32 -0.55 8.47 7.95 1ssoA1 MET 57 HA 0.04 0.06 0.38 -0.75 4.52 4.25 1ssoA1 MET 57 HB2 0.07 0.08 0.07 -0.04 2.15 2.33 1ssoA1 MET 57 HB3 0.08 0.02 -0.06 -0.04 2.03 2.03 1ssoA1 MET 57 HG2 0.05 -0.01 0.02 -0.04 2.63 2.65 1ssoA1 MET 57 HG3 0.05 -0.00 -0.01 -0.04 2.56 2.55 1ssoA1 MET 57 HE3 0.07 -0.00 -0.12 -0.04 2.10 2.01 1ssoA1 LEU 58 H 0.06 0.17 -0.31 -0.55 8.37 7.74 1ssoA1 LEU 58 HA 0.08 0.06 0.45 -0.75 4.35 4.18 1ssoA1 LEU 58 HB2 0.06 -0.08 0.11 -0.04 1.64 1.68 1ssoA1 LEU 58 HB3 0.04 0.09 0.04 -0.04 1.64 1.77 1ssoA1 LEU 58 HG 0.07 0.04 0.19 -0.04 1.64 1.90 1ssoA1 LEU 58 HD13 0.11 0.04 0.12 -0.04 0.93 1.16 1ssoA1 LEU 58 HD23 0.04 -0.01 0.01 -0.04 0.89 0.90 1ssoA1 GLU 59 H 0.04 0.36 -0.55 -0.55 8.60 7.91 1ssoA1 GLU 59 HA 0.03 0.14 0.80 -0.75 4.29 4.50 1ssoA1 GLU 59 HB2 0.03 0.02 -0.01 -0.04 2.09 2.09 1ssoA1 GLU 59 HB3 0.02 -0.05 0.19 -0.04 1.99 2.10 1ssoA1 GLU 59 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1ssoA1 GLU 59 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.15 1ssoA1 LYS 60 H 0.04 0.41 -0.35 -0.55 8.42 7.96 1ssoA1 LYS 60 HA 0.02 0.08 0.82 -0.75 4.32 4.49 1ssoA1 LYS 60 HB2 0.03 0.08 0.25 -0.04 1.87 2.19 1ssoA1 LYS 60 HB3 0.03 -0.08 0.05 -0.04 1.79 1.75 1ssoA1 LYS 60 HG2 0.02 0.10 -0.17 -0.04 1.46 1.38 1ssoA1 LYS 60 HG3 0.03 -0.10 -0.15 -0.04 1.46 1.19 1ssoA1 LYS 60 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.53 1ssoA1 LYS 60 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 1ssoA1 LYS 60 HE2 0.02 0.04 -0.00 -0.04 2.99 3.00 1ssoA1 LYS 60 HE3 0.02 -0.06 -0.07 -0.04 2.99 2.84 1ssoA1 GLN 61 H 0.02 0.25 0.10 -0.55 8.47 8.29 1ssoA1 GLN 61 HA 0.02 0.14 0.89 -0.75 4.36 4.65 1ssoA1 GLN 61 HB2 0.02 0.04 -0.05 -0.04 2.15 2.11 1ssoA1 GLN 61 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 1ssoA1 GLN 61 HG2 0.01 -0.08 0.07 -0.04 2.40 2.35 1ssoA1 GLN 61 HG3 0.01 0.04 -0.04 -0.04 2.39 2.36 1ssoA1 GLN 61 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.86 1ssoA1 GLN 61 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1ssoA1 LYS 62 H 0.01 0.14 0.04 -0.55 8.42 8.06 1ssoA1 LYS 62 HA 0.01 0.19 0.46 -0.75 4.32 4.22 1ssoA1 LYS 62 HB2 0.01 0.04 0.03 -0.04 1.87 1.91 1ssoA1 LYS 62 HB3 0.01 -0.00 0.08 -0.04 1.79 1.84 1ssoA1 LYS 62 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1ssoA1 LYS 62 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 1ssoA1 LYS 62 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1ssoA1 LYS 62 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1ssoA1 LYS 62 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1ssoA1 LYS 62 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95