============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 8 1.000 10.443 16.556 45.892 -99.200 -91.000 HIS 23 0.900 19.827 32.852 35.178 -99.200 -91.000 PHE 24 1.000 13.450 28.968 31.083 -99.200 -91.000 TRP 38 1.040 18.144 21.986 31.515 -99.200 -91.000 TRP6 38 1.020 16.332 23.243 32.384 -99.200 -91.000 TYR 39 0.840 15.620 17.253 25.267 -99.200 -91.000 TYR 52 0.840 26.045 28.280 31.965 -99.200 -91.000 TRP 53 1.040 22.707 20.654 32.105 -99.200 -91.000 TRP6 53 1.020 23.565 20.328 29.922 -99.200 -91.000 TYR 54 0.840 24.730 26.627 37.870 -99.200 -91.000 TRP 55 1.040 23.236 18.912 38.522 -99.200 -91.000 TRP6 55 1.020 21.021 18.222 38.997 -99.200 -91.000 HIS 90 0.900 7.068 19.534 28.722 -99.200 -91.000 PHE 92 1.000 5.944 31.536 27.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1cA1 SER 2 HA -0.00 -0.06 0.19 -0.75 4.49 3.87 1g1cA1 SER 2 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1g1cA1 SER 2 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 1g1cA1 MET 3 H -0.00 0.06 0.08 -0.55 8.47 8.06 1g1cA1 MET 3 HA -0.01 0.13 0.49 -0.75 4.52 4.38 1g1cA1 MET 3 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.14 1g1cA1 MET 3 HB3 -0.00 -0.03 0.07 -0.04 2.03 2.02 1g1cA1 MET 3 HG2 -0.00 -0.03 0.12 -0.04 2.63 2.68 1g1cA1 MET 3 HG3 -0.00 -0.00 -0.02 -0.04 2.56 2.49 1g1cA1 MET 3 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 1g1cA1 GLU 4 H -0.01 0.73 0.37 -0.55 8.60 9.14 1g1cA1 GLU 4 HA 0.00 0.13 0.89 -0.75 4.29 4.56 1g1cA1 GLU 4 HB2 -0.01 -0.17 0.09 -0.04 2.09 1.96 1g1cA1 GLU 4 HB3 0.00 0.05 -0.02 -0.04 1.99 1.99 1g1cA1 GLU 4 HG2 0.00 0.10 -0.32 -0.04 2.34 2.08 1g1cA1 GLU 4 HG3 -0.00 0.09 -0.18 -0.04 2.34 2.21 1g1cA1 ALA 5 H -0.00 0.14 0.04 -0.55 8.40 8.04 1g1cA1 ALA 5 HA -0.01 -0.03 0.19 -0.75 4.34 3.74 1g1cA1 ALA 5 HB3 -0.00 0.05 -0.10 -0.04 1.41 1.32 1g1cA1 PRO 6 HA -0.05 0.35 0.55 -0.51 4.44 4.78 1g1cA1 PRO 6 HB2 -0.04 -0.05 -0.14 -0.04 2.28 2.01 1g1cA1 PRO 6 HB3 -0.03 0.01 -0.13 -0.04 2.02 1.83 1g1cA1 PRO 6 HG2 -0.02 0.16 -0.19 -0.04 2.03 1.94 1g1cA1 PRO 6 HG3 -0.01 0.01 -0.15 -0.04 2.03 1.83 1g1cA1 PRO 6 HD2 -0.02 0.03 -0.31 -0.04 3.68 3.35 1g1cA1 PRO 6 HD3 -0.01 0.00 0.03 -0.04 3.65 3.62 1g1cA1 LYS 7 H -0.11 0.63 0.32 -0.55 8.42 8.71 1g1cA1 LYS 7 HA -0.01 0.12 0.86 -0.75 4.32 4.53 1g1cA1 LYS 7 HB2 -0.07 -0.07 0.06 -0.04 1.87 1.76 1g1cA1 LYS 7 HB3 0.11 0.01 -0.06 -0.04 1.79 1.81 1g1cA1 LYS 7 HG2 0.04 -0.00 -0.09 -0.04 1.46 1.37 1g1cA1 LYS 7 HG3 0.00 0.26 -0.44 -0.04 1.46 1.25 1g1cA1 LYS 7 HD2 0.09 -0.06 -0.09 -0.04 1.69 1.60 1g1cA1 LYS 7 HD3 0.11 -0.04 -0.06 -0.04 1.68 1.65 1g1cA1 LYS 7 HE2 0.05 -0.06 -0.06 -0.04 2.99 2.88 1g1cA1 LYS 7 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.90 1g1cA1 ILE 8 H 0.00 0.17 0.09 -0.55 8.25 7.96 1g1cA1 ILE 8 HA -0.07 0.17 0.86 -0.75 4.18 4.39 1g1cA1 ILE 8 HB 0.01 -0.00 0.08 -0.04 1.89 1.94 1g1cA1 ILE 8 HG12 -0.07 0.03 -0.16 -0.04 1.49 1.26 1g1cA1 ILE 8 HG13 -0.06 -0.04 -0.20 -0.04 1.21 0.87 1g1cA1 ILE 8 HG23 0.03 0.01 -0.37 -0.04 0.93 0.56 1g1cA1 ILE 8 HD13 -0.08 -0.01 -0.26 -0.04 0.88 0.49 1g1cA1 PHE 9 H 0.04 0.61 0.34 -0.55 8.34 8.78 1g1cA1 PHE 9 HA 0.02 0.15 0.77 -0.75 4.62 4.80 1g1cA1 PHE 9 HB2 0.03 -0.01 0.02 -0.04 3.15 3.15 1g1cA1 PHE 9 HB3 0.02 -0.03 -0.01 -0.04 3.06 3.01 1g1cA1 PHE 9 HD2 0.02 0.03 -0.26 -0.04 7.28 7.03 1g1cA1 PHE 9 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 1g1cA1 PHE 9 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.22 1g1cA1 GLU 10 H 0.13 0.36 0.22 -0.55 8.60 8.76 1g1cA1 GLU 10 HA 0.08 0.15 0.86 -0.75 4.29 4.63 1g1cA1 GLU 10 HB2 0.09 -0.19 0.18 -0.04 2.09 2.13 1g1cA1 GLU 10 HB3 0.07 0.13 0.04 -0.04 1.99 2.18 1g1cA1 GLU 10 HG2 0.07 0.08 0.01 -0.04 2.34 2.45 1g1cA1 GLU 10 HG3 0.14 -0.06 -0.38 -0.04 2.34 2.01 1g1cA1 ARG 11 H 0.05 0.14 0.08 -0.55 8.46 8.17 1g1cA1 ARG 11 HA 0.02 0.03 0.52 -0.75 4.34 4.16 1g1cA1 ARG 11 HB2 0.04 0.02 0.04 -0.04 1.90 1.96 1g1cA1 ARG 11 HB3 0.04 0.02 0.15 -0.04 1.80 1.97 1g1cA1 ARG 11 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 1g1cA1 ARG 11 HG3 0.05 -0.04 -0.03 -0.04 1.67 1.61 1g1cA1 ARG 11 HD2 0.04 0.02 0.06 -0.04 3.22 3.30 1g1cA1 ARG 11 HD3 0.04 0.01 0.04 -0.04 3.22 3.26 1g1cA1 ILE 12 H 0.03 0.00 0.12 -0.55 8.25 7.86 1g1cA1 ILE 12 HA 0.16 0.29 0.66 -0.75 4.18 4.54 1g1cA1 ILE 12 HB 0.40 0.00 -0.04 -0.04 1.89 2.21 1g1cA1 ILE 12 HG12 -0.00 -0.12 -0.23 -0.04 1.49 1.09 1g1cA1 ILE 12 HG13 0.09 0.06 -0.54 -0.04 1.21 0.79 1g1cA1 ILE 12 HG23 0.16 0.00 -0.25 -0.04 0.93 0.81 1g1cA1 ILE 12 HD13 -0.04 -0.00 -0.27 -0.04 0.88 0.52 1g1cA1 GLN 13 H 0.16 0.16 0.22 -0.55 8.47 8.47 1g1cA1 GLN 13 HA 0.03 0.17 0.99 -0.75 4.36 4.80 1g1cA1 GLN 13 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.20 1g1cA1 GLN 13 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 1g1cA1 GLN 13 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 1g1cA1 GLN 13 HG3 0.04 0.07 -0.24 -0.04 2.39 2.22 1g1cA1 GLN 13 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1g1cA1 GLN 13 HE22 -0.01 0.00 0.03 -0.04 7.69 7.67 1g1cA1 SER 14 H -0.11 0.10 0.21 -0.55 8.46 8.12 1g1cA1 SER 14 HA -0.10 0.12 0.61 -0.75 4.49 4.37 1g1cA1 SER 14 HB2 -0.55 0.01 0.14 -0.04 3.95 3.50 1g1cA1 SER 14 HB3 -2.15 0.08 0.12 -0.04 3.93 1.94 1g1cA1 GLN 15 H -0.07 0.54 0.43 -0.55 8.47 8.82 1g1cA1 GLN 15 HA -0.11 0.19 0.99 -0.75 4.36 4.68 1g1cA1 GLN 15 HB2 -0.10 -0.09 0.06 -0.04 2.15 1.98 1g1cA1 GLN 15 HB3 -0.18 0.00 0.01 -0.04 2.02 1.82 1g1cA1 GLN 15 HG2 -0.72 0.04 -0.13 -0.04 2.40 1.55 1g1cA1 GLN 15 HG3 -1.39 -0.05 -0.02 -0.04 2.39 0.89 1g1cA1 GLN 15 HE21 -0.22 -0.11 0.02 -0.04 6.97 6.61 1g1cA1 GLN 15 HE22 -0.40 0.22 0.01 -0.04 7.69 7.49 1g1cA1 THR 16 H 0.01 0.29 0.14 -0.55 8.28 8.18 1g1cA1 THR 16 HA 0.15 0.28 0.96 -0.75 4.39 5.02 1g1cA1 THR 16 HB 0.07 -0.02 0.17 -0.04 4.32 4.51 1g1cA1 THR 16 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 1g1cA1 VAL 17 H 0.06 0.46 0.13 -0.55 8.24 8.35 1g1cA1 VAL 17 HA 0.01 0.19 1.02 -0.75 4.13 4.60 1g1cA1 VAL 17 HB 0.02 -0.04 -0.18 -0.04 2.12 1.87 1g1cA1 VAL 17 HG13 0.00 0.07 -0.35 -0.04 0.97 0.65 1g1cA1 VAL 17 HG23 -0.03 -0.02 -0.30 -0.04 0.95 0.57 1g1cA1 GLY 18 H 0.01 0.13 0.12 -0.55 8.43 8.15 1g1cA1 GLY 18 HA2 0.02 0.16 0.53 -0.51 4.01 4.21 1g1cA1 GLY 18 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 1g1cA1 GLN 19 H 0.01 0.66 0.27 -0.55 8.47 8.87 1g1cA1 GLN 19 HA 0.01 0.07 0.25 -0.75 4.36 3.95 1g1cA1 GLN 19 HB2 0.01 -0.08 -0.07 -0.04 2.15 1.97 1g1cA1 GLN 19 HB3 0.01 -0.09 0.13 -0.04 2.02 2.03 1g1cA1 GLN 19 HG2 0.01 0.43 0.25 -0.04 2.40 3.04 1g1cA1 GLN 19 HG3 0.01 -0.22 0.08 -0.04 2.39 2.21 1g1cA1 GLN 19 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.88 1g1cA1 GLN 19 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 1g1cA1 GLY 20 H 0.01 0.73 0.15 -0.55 8.43 8.77 1g1cA1 GLY 20 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 1g1cA1 GLY 20 HA3 0.00 0.13 0.72 -0.51 4.01 4.35 1g1cA1 SER 21 H 0.01 0.65 -0.39 -0.55 8.46 8.19 1g1cA1 SER 21 HA 0.01 0.10 0.67 -0.75 4.49 4.51 1g1cA1 SER 21 HB2 0.01 0.15 0.06 -0.04 3.95 4.12 1g1cA1 SER 21 HB3 0.01 -0.04 0.13 -0.04 3.93 4.00 1g1cA1 ASP 22 H 0.01 0.16 0.18 -0.55 8.40 8.20 1g1cA1 ASP 22 HA -0.06 0.25 1.07 -0.75 4.63 5.13 1g1cA1 ASP 22 HB2 0.04 -0.02 0.08 -0.04 2.71 2.76 1g1cA1 ASP 22 HB3 -0.17 0.09 -0.11 -0.04 2.70 2.46 1g1cA1 ALA 23 H -0.12 0.77 0.33 -0.55 8.40 8.84 1g1cA1 ALA 23 HA -0.11 0.13 0.83 -0.75 4.34 4.43 1g1cA1 ALA 23 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.35 1g1cA1 HIS 24 H -0.23 0.21 0.17 -0.55 8.41 8.02 1g1cA1 HIS 24 HA -0.17 0.38 1.06 -0.75 4.63 5.15 1g1cA1 HIS 24 HB2 -0.18 -0.03 0.07 -0.04 3.26 3.08 1g1cA1 HIS 24 HB3 -0.13 0.02 -0.09 -0.04 3.20 2.95 1g1cA1 HIS 24 HD2 -0.08 0.07 -0.20 -0.04 6.97 6.72 1g1cA1 HIS 24 HE1 0.03 -0.01 -0.10 -0.04 7.75 7.63 1g1cA1 PHE 25 H -0.06 0.67 0.33 -0.55 8.34 8.73 1g1cA1 PHE 25 HA 0.02 0.15 0.87 -0.75 4.62 4.91 1g1cA1 PHE 25 HB2 -0.49 -0.06 0.03 -0.04 3.15 2.60 1g1cA1 PHE 25 HB3 0.20 -0.00 -0.07 -0.04 3.06 3.15 1g1cA1 PHE 25 HD2 -0.07 -0.03 -0.20 -0.04 7.28 6.93 1g1cA1 PHE 25 HE2 -0.06 -0.01 -0.13 -0.04 7.38 7.14 1g1cA1 PHE 25 HZ -0.03 0.00 -0.08 -0.04 7.32 7.17 1g1cA1 ARG 26 H 0.21 0.23 0.19 -0.55 8.46 8.54 1g1cA1 ARG 26 HA 0.21 0.35 1.12 -0.75 4.34 5.26 1g1cA1 ARG 26 HB2 0.07 -0.01 -0.06 -0.04 1.90 1.87 1g1cA1 ARG 26 HB3 0.06 0.03 -0.11 -0.04 1.80 1.74 1g1cA1 ARG 26 HG2 0.02 0.05 -0.23 -0.04 1.67 1.47 1g1cA1 ARG 26 HG3 0.03 -0.10 -0.42 -0.04 1.67 1.14 1g1cA1 ARG 26 HD2 -0.02 -0.00 -0.13 -0.04 3.22 3.03 1g1cA1 ARG 26 HD3 0.02 0.01 -0.12 -0.04 3.22 3.08 1g1cA1 VAL 27 H 0.15 0.61 0.30 -0.55 8.24 8.75 1g1cA1 VAL 27 HA 0.07 0.37 0.84 -0.75 4.13 4.66 1g1cA1 VAL 27 HB -0.04 -0.08 -0.13 -0.04 2.12 1.84 1g1cA1 VAL 27 HG13 -0.10 0.01 -0.04 -0.04 0.97 0.80 1g1cA1 VAL 27 HG23 -0.05 0.04 -0.14 -0.04 0.95 0.76 1g1cA1 ARG 28 H 0.06 0.40 0.31 -0.55 8.46 8.67 1g1cA1 ARG 28 HA 0.09 0.42 1.09 -0.75 4.34 5.19 1g1cA1 ARG 28 HB2 0.10 -0.00 0.03 -0.04 1.90 1.99 1g1cA1 ARG 28 HB3 0.14 -0.16 0.19 -0.04 1.80 1.92 1g1cA1 ARG 28 HG2 0.08 -0.02 -0.17 -0.04 1.67 1.52 1g1cA1 ARG 28 HG3 0.11 0.07 -0.04 -0.04 1.67 1.77 1g1cA1 ARG 28 HD2 0.24 -0.02 -0.08 -0.04 3.22 3.32 1g1cA1 ARG 28 HD3 0.24 -0.00 -0.07 -0.04 3.22 3.34 1g1cA1 VAL 29 H 0.07 0.78 0.32 -0.55 8.24 8.86 1g1cA1 VAL 29 HA -0.23 0.19 0.96 -0.75 4.13 4.31 1g1cA1 VAL 29 HB -0.04 -0.06 -0.39 -0.04 2.12 1.59 1g1cA1 VAL 29 HG13 0.15 0.02 -0.16 -0.04 0.97 0.93 1g1cA1 VAL 29 HG23 -0.06 0.01 -0.31 -0.04 0.95 0.54 1g1cA1 VAL 30 H -0.33 0.52 0.34 -0.55 8.24 8.22 1g1cA1 VAL 30 HA -0.12 0.23 1.00 -0.75 4.13 4.49 1g1cA1 VAL 30 HB -0.12 -0.01 0.08 -0.04 2.12 2.02 1g1cA1 VAL 30 HG13 -0.25 -0.01 -0.13 -0.04 0.97 0.54 1g1cA1 VAL 30 HG23 -0.44 0.02 -0.07 -0.04 0.95 0.42 1g1cA1 GLY 31 H -0.07 0.29 0.18 -0.55 8.43 8.27 1g1cA1 GLY 31 HA2 -0.04 0.10 0.16 -0.51 4.01 3.72 1g1cA1 GLY 31 HA3 -0.04 0.09 0.28 -0.51 4.01 3.83 1g1cA1 LYS 32 H -0.02 0.57 0.14 -0.55 8.42 8.56 1g1cA1 LYS 32 HA -0.03 -0.01 0.65 -0.75 4.32 4.17 1g1cA1 LYS 32 HB2 -0.02 0.01 -0.08 -0.04 1.87 1.74 1g1cA1 LYS 32 HB3 -0.01 -0.05 0.18 -0.04 1.79 1.88 1g1cA1 LYS 32 HG2 -0.01 0.19 0.01 -0.04 1.46 1.61 1g1cA1 LYS 32 HG3 -0.01 -0.02 -0.23 -0.04 1.46 1.16 1g1cA1 LYS 32 HD2 -0.02 -0.07 0.08 -0.04 1.69 1.64 1g1cA1 LYS 32 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.62 1g1cA1 LYS 32 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1g1cA1 LYS 32 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 1g1cA1 PRO 33 HA -0.03 0.06 0.34 -0.51 4.44 4.30 1g1cA1 PRO 33 HB2 -0.02 0.13 -0.09 -0.04 2.28 2.26 1g1cA1 PRO 33 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1g1cA1 PRO 33 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 1g1cA1 PRO 33 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 1g1cA1 PRO 33 HD2 -0.01 -0.10 0.20 -0.04 3.68 3.73 1g1cA1 PRO 33 HD3 -0.01 0.15 0.43 -0.04 3.65 4.18 1g1cA1 ASP 34 H -0.06 0.04 0.11 -0.55 8.40 7.94 1g1cA1 ASP 34 HA -0.09 0.17 0.38 -0.75 4.63 4.33 1g1cA1 ASP 34 HB2 -0.14 -0.09 0.13 -0.04 2.71 2.57 1g1cA1 ASP 34 HB3 -0.26 0.13 0.02 -0.04 2.70 2.54 1g1cA1 PRO 35 HA 0.02 0.12 0.43 -0.51 4.44 4.50 1g1cA1 PRO 35 HB2 0.06 0.00 -0.15 -0.04 2.28 2.16 1g1cA1 PRO 35 HB3 0.01 -0.01 -0.19 -0.04 2.02 1.79 1g1cA1 PRO 35 HG2 0.14 0.03 -0.13 -0.04 2.03 2.04 1g1cA1 PRO 35 HG3 0.02 -0.00 -0.34 -0.04 2.03 1.66 1g1cA1 PRO 35 HD2 -0.08 0.06 0.11 -0.04 3.68 3.73 1g1cA1 PRO 35 HD3 -0.04 0.09 -0.07 -0.04 3.65 3.59 1g1cA1 GLU 36 H 0.08 0.64 0.39 -0.55 8.60 9.16 1g1cA1 GLU 36 HA 0.29 0.09 0.64 -0.75 4.29 4.56 1g1cA1 GLU 36 HB2 0.09 0.02 0.12 -0.04 2.09 2.28 1g1cA1 GLU 36 HB3 0.18 -0.00 0.02 -0.04 1.99 2.14 1g1cA1 GLU 36 HG2 0.15 -0.00 0.05 -0.04 2.34 2.50 1g1cA1 GLU 36 HG3 0.08 0.04 0.07 -0.04 2.34 2.49 1g1cA1 CYS 37 H 0.42 0.16 0.16 -0.55 8.50 8.70 1g1cA1 CYS 37 HA -0.07 0.25 1.00 -0.75 4.58 5.01 1g1cA1 CYS 37 HB2 0.11 0.07 -0.15 -0.04 2.97 2.97 1g1cA1 CYS 37 HB3 0.23 -0.03 0.07 -0.04 2.97 3.21 1g1cA1 GLU 38 H -0.38 0.60 0.32 -0.55 8.60 8.60 1g1cA1 GLU 38 HA -0.64 0.17 0.98 -0.75 4.29 4.05 1g1cA1 GLU 38 HB2 -0.11 0.01 0.11 -0.04 2.09 2.06 1g1cA1 GLU 38 HB3 -0.35 0.02 -0.06 -0.04 1.99 1.55 1g1cA1 GLU 38 HG2 -0.16 0.04 -0.03 -0.04 2.34 2.15 1g1cA1 GLU 38 HG3 -0.07 -0.03 -0.37 -0.04 2.34 1.82 1g1cA1 TRP 39 H -0.66 0.23 0.19 -0.55 7.97 7.19 1g1cA1 TRP 39 HA -0.28 0.37 1.17 -0.75 4.62 5.12 1g1cA1 TRP 39 HB2 -0.52 -0.01 0.01 -0.04 3.23 2.66 1g1cA1 TRP 39 HB3 -0.29 0.02 -0.06 -0.04 3.23 2.86 1g1cA1 TRP 39 HD1 -1.34 0.03 -0.25 -0.04 7.22 5.61 1g1cA1 TRP 39 HE1 -0.28 0.01 -0.33 -0.04 10.20 9.56 1g1cA1 TRP 39 HE3 -0.26 0.03 -0.23 -0.04 7.59 7.09 1g1cA1 TRP 39 HZ2 -0.14 0.20 -0.35 -0.04 7.44 7.11 1g1cA1 TRP 39 HZ3 -0.20 -0.01 -0.24 -0.04 7.13 6.63 1g1cA1 TRP 39 HH2 0.01 -0.05 -0.40 -0.04 7.19 6.71 1g1cA1 TYR 40 H 0.14 0.62 0.35 -0.55 8.29 8.84 1g1cA1 TYR 40 HA -0.04 0.31 0.80 -0.75 4.56 4.87 1g1cA1 TYR 40 HB2 -0.09 -0.05 -0.02 -0.04 3.06 2.86 1g1cA1 TYR 40 HB3 -0.05 -0.12 -0.38 -0.04 2.98 2.40 1g1cA1 TYR 40 HD2 -0.13 0.12 -0.48 -0.04 7.15 6.62 1g1cA1 TYR 40 HE2 -0.12 0.01 -0.17 -0.04 6.85 6.52 1g1cA1 LYS 41 H 0.05 0.73 0.14 -0.55 8.42 8.79 1g1cA1 LYS 41 HA 0.02 0.23 0.89 -0.75 4.32 4.71 1g1cA1 LYS 41 HB2 -0.01 -0.04 -0.06 -0.04 1.87 1.72 1g1cA1 LYS 41 HB3 0.01 0.03 0.13 -0.04 1.79 1.93 1g1cA1 LYS 41 HG2 0.02 0.03 -0.10 -0.04 1.46 1.37 1g1cA1 LYS 41 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 1g1cA1 LYS 41 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.51 1g1cA1 LYS 41 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 1g1cA1 LYS 41 HE2 0.02 0.35 -0.00 -0.04 2.99 3.32 1g1cA1 LYS 41 HE3 0.01 -0.10 -0.01 -0.04 2.99 2.84 1g1cA1 ASN 42 H 0.04 0.71 0.26 -0.55 8.53 8.99 1g1cA1 ASN 42 HA 0.03 -0.03 0.40 -0.75 4.76 4.40 1g1cA1 ASN 42 HB2 0.03 0.16 -0.06 -0.04 2.88 2.96 1g1cA1 ASN 42 HB3 0.02 0.00 0.29 -0.04 2.79 3.06 1g1cA1 ASN 42 HD21 0.02 0.19 0.13 -0.04 7.03 7.34 1g1cA1 ASN 42 HD22 0.02 0.03 0.02 -0.04 7.74 7.76 1g1cA1 GLY 43 H 0.07 0.09 -0.40 -0.55 8.43 7.64 1g1cA1 GLY 43 HA2 0.01 -0.02 0.18 -0.51 4.01 3.68 1g1cA1 GLY 43 HA3 0.03 0.14 0.43 -0.51 4.01 4.09 1g1cA1 VAL 44 H 0.08 0.52 -0.57 -0.55 8.24 7.73 1g1cA1 VAL 44 HA 0.10 0.11 0.73 -0.75 4.13 4.31 1g1cA1 VAL 44 HB 0.04 0.05 0.11 -0.04 2.12 2.28 1g1cA1 VAL 44 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 1g1cA1 VAL 44 HG23 0.04 0.03 -0.03 -0.04 0.95 0.95 1g1cA1 LYS 45 H 0.06 0.13 0.14 -0.55 8.42 8.19 1g1cA1 LYS 45 HA -0.72 0.14 0.53 -0.75 4.32 3.51 1g1cA1 LYS 45 HB2 -0.19 -0.02 0.08 -0.04 1.87 1.71 1g1cA1 LYS 45 HB3 -0.10 -0.05 0.11 -0.04 1.79 1.72 1g1cA1 LYS 45 HG2 -0.28 0.17 -0.21 -0.04 1.46 1.10 1g1cA1 LYS 45 HG3 -0.72 -0.01 0.03 -0.04 1.46 0.72 1g1cA1 LYS 45 HD2 -0.09 -0.03 -0.03 -0.04 1.69 1.50 1g1cA1 LYS 45 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 1g1cA1 LYS 45 HE2 -0.15 -0.02 0.01 -0.04 2.99 2.78 1g1cA1 LYS 45 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1g1cA1 ILE 46 H -0.35 0.73 0.39 -0.55 8.25 8.47 1g1cA1 ILE 46 HA -0.02 0.06 0.57 -0.75 4.18 4.04 1g1cA1 ILE 46 HB -0.15 -0.07 0.04 -0.04 1.89 1.67 1g1cA1 ILE 46 HG12 -0.03 0.03 -0.08 -0.04 1.49 1.37 1g1cA1 ILE 46 HG13 -0.08 0.03 -0.15 -0.04 1.21 0.96 1g1cA1 ILE 46 HG23 0.12 -0.01 -0.26 -0.04 0.93 0.73 1g1cA1 ILE 46 HD13 -0.03 -0.03 -0.26 -0.04 0.88 0.52 1g1cA1 GLU 47 H 0.09 0.19 0.22 -0.55 8.60 8.55 1g1cA1 GLU 47 HA 0.33 0.13 0.86 -0.75 4.29 4.85 1g1cA1 GLU 47 HB2 0.09 -0.01 0.08 -0.04 2.09 2.20 1g1cA1 GLU 47 HB3 0.12 0.01 0.10 -0.04 1.99 2.17 1g1cA1 GLU 47 HG2 0.10 -0.00 -0.03 -0.04 2.34 2.37 1g1cA1 GLU 47 HG3 0.05 0.08 -0.26 -0.04 2.34 2.17 1g1cA1 ARG 48 H 0.18 0.08 0.17 -0.55 8.46 8.34 1g1cA1 ARG 48 HA 0.16 0.28 0.69 -0.75 4.34 4.71 1g1cA1 ARG 48 HB2 -0.07 -0.04 0.17 -0.04 1.90 1.91 1g1cA1 ARG 48 HB3 -0.06 0.06 0.08 -0.04 1.80 1.84 1g1cA1 ARG 48 HG2 -0.32 -0.11 0.20 -0.04 1.67 1.40 1g1cA1 ARG 48 HG3 -0.67 -0.02 0.13 -0.04 1.67 1.07 1g1cA1 ARG 48 HD2 -0.35 -0.02 0.08 -0.04 3.22 2.89 1g1cA1 ARG 48 HD3 -0.28 0.02 0.06 -0.04 3.22 2.98 1g1cA1 SER 49 H 0.10 0.68 0.41 -0.55 8.46 9.10 1g1cA1 SER 49 HA 0.02 0.12 0.62 -0.75 4.49 4.50 1g1cA1 SER 49 HB2 0.03 -0.06 0.21 -0.04 3.95 4.08 1g1cA1 SER 49 HB3 0.04 0.16 -0.08 -0.04 3.93 4.02 1g1cA1 ASP 50 H 0.01 0.15 0.15 -0.55 8.40 8.18 1g1cA1 ASP 50 HA -0.01 0.16 0.47 -0.75 4.63 4.50 1g1cA1 ASP 50 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 1g1cA1 ASP 50 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75 1g1cA1 ARG 51 H 0.05 -0.03 -0.20 -0.55 8.46 7.72 1g1cA1 ARG 51 HA 0.05 0.18 0.71 -0.75 4.34 4.52 1g1cA1 ARG 51 HB2 0.02 -0.04 0.03 -0.04 1.90 1.86 1g1cA1 ARG 51 HB3 0.02 -0.01 0.04 -0.04 1.80 1.80 1g1cA1 ARG 51 HG2 -0.01 -0.05 -0.08 -0.04 1.67 1.50 1g1cA1 ARG 51 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 1g1cA1 ARG 51 HD2 0.00 0.17 -0.02 -0.04 3.22 3.33 1g1cA1 ARG 51 HD3 0.01 -0.09 -0.02 -0.04 3.22 3.07 1g1cA1 ILE 52 H 0.06 0.02 -0.04 -0.55 8.25 7.74 1g1cA1 ILE 52 HA -0.15 0.43 1.07 -0.75 4.18 4.77 1g1cA1 ILE 52 HB 0.02 -0.02 0.13 -0.04 1.89 1.98 1g1cA1 ILE 52 HG12 -0.06 0.02 -0.01 -0.04 1.49 1.40 1g1cA1 ILE 52 HG13 -0.01 -0.16 -0.37 -0.04 1.21 0.62 1g1cA1 ILE 52 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 1g1cA1 ILE 52 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1g1cA1 TYR 53 H -0.50 0.55 0.34 -0.55 8.29 8.13 1g1cA1 TYR 53 HA 0.12 0.05 0.57 -0.75 4.56 4.55 1g1cA1 TYR 53 HB2 -0.20 0.03 0.13 -0.04 3.06 2.97 1g1cA1 TYR 53 HB3 -0.09 0.12 -0.08 -0.04 2.98 2.89 1g1cA1 TYR 53 HD2 -0.07 0.06 -0.47 -0.04 7.15 6.63 1g1cA1 TYR 53 HE2 -0.14 0.02 -0.17 -0.04 6.85 6.52 1g1cA1 TRP 54 H -0.15 0.21 0.22 -0.55 7.97 7.71 1g1cA1 TRP 54 HA -0.17 0.36 1.10 -0.75 4.62 5.16 1g1cA1 TRP 54 HB2 -0.23 0.07 -0.05 -0.04 3.23 2.98 1g1cA1 TRP 54 HB3 -0.51 -0.10 -0.12 -0.04 3.23 2.46 1g1cA1 TRP 54 HD1 -0.08 0.00 -0.18 -0.04 7.22 6.92 1g1cA1 TRP 54 HE1 0.15 0.01 0.03 -0.04 10.20 10.35 1g1cA1 TRP 54 HE3 -0.03 -0.11 -0.16 -0.04 7.59 7.25 1g1cA1 TRP 54 HZ2 0.09 0.01 0.08 -0.04 7.44 7.59 1g1cA1 TRP 54 HZ3 0.03 -0.05 -0.30 -0.04 7.13 6.76 1g1cA1 TRP 54 HH2 0.04 -0.01 0.11 -0.04 7.19 7.29 1g1cA1 TYR 55 H 0.08 0.53 0.41 -0.55 8.29 8.75 1g1cA1 TYR 55 HA -0.15 0.12 0.53 -0.75 4.56 4.30 1g1cA1 TYR 55 HB2 0.03 -0.05 0.13 -0.04 3.06 3.13 1g1cA1 TYR 55 HB3 0.01 0.09 -0.23 -0.04 2.98 2.81 1g1cA1 TYR 55 HD2 0.13 0.02 -0.22 -0.04 7.15 7.03 1g1cA1 TYR 55 HE2 0.10 0.01 -0.12 -0.04 6.85 6.80 1g1cA1 TRP 56 H 0.37 0.16 0.09 -0.55 7.97 8.04 1g1cA1 TRP 56 HA -0.06 0.41 1.20 -0.75 4.62 5.42 1g1cA1 TRP 56 HB2 0.07 -0.08 0.18 -0.04 3.23 3.36 1g1cA1 TRP 56 HB3 0.03 0.16 0.06 -0.04 3.23 3.44 1g1cA1 TRP 56 HD1 0.10 -0.05 -0.02 -0.04 7.22 7.21 1g1cA1 TRP 56 HE1 0.20 -0.04 -0.02 -0.04 10.20 10.30 1g1cA1 TRP 56 HE3 0.04 0.13 -0.33 -0.04 7.59 7.38 1g1cA1 TRP 56 HZ2 0.12 -0.04 -0.07 -0.04 7.44 7.41 1g1cA1 TRP 56 HZ3 0.02 -0.05 -0.38 -0.04 7.13 6.69 1g1cA1 TRP 56 HH2 0.02 -0.00 -0.18 -0.04 7.19 6.99 1g1cA1 PRO 57 HA 0.19 0.04 0.44 -0.51 4.44 4.60 1g1cA1 PRO 57 HB2 0.01 -0.00 -0.05 -0.04 2.28 2.20 1g1cA1 PRO 57 HB3 -0.11 -0.00 0.03 -0.04 2.02 1.89 1g1cA1 PRO 57 HG2 -0.08 -0.01 -0.01 -0.04 2.03 1.89 1g1cA1 PRO 57 HG3 -0.24 -0.00 -0.07 -0.04 2.03 1.67 1g1cA1 PRO 57 HD2 -0.34 0.41 0.28 -0.04 3.68 3.99 1g1cA1 PRO 57 HD3 -1.37 0.01 -0.13 -0.04 3.65 2.12 1g1cA1 GLU 58 H 0.15 0.41 -0.14 -0.55 8.60 8.46 1g1cA1 GLU 58 HA 0.10 0.18 0.67 -0.75 4.29 4.49 1g1cA1 GLU 58 HB2 0.12 -0.15 -0.08 -0.04 2.09 1.94 1g1cA1 GLU 58 HB3 0.08 -0.02 0.10 -0.04 1.99 2.11 1g1cA1 GLU 58 HG2 0.07 0.14 -0.17 -0.04 2.34 2.33 1g1cA1 GLU 58 HG3 0.06 -0.03 -0.24 -0.04 2.34 2.09 1g1cA1 ASP 59 H 0.07 0.15 0.13 -0.55 8.40 8.19 1g1cA1 ASP 59 HA 0.00 0.16 0.29 -0.75 4.63 4.33 1g1cA1 ASP 59 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.75 1g1cA1 ASP 59 HB3 -0.09 0.05 0.08 -0.04 2.70 2.70 1g1cA1 ASN 60 H 0.12 -0.02 -0.26 -0.55 8.53 7.82 1g1cA1 ASN 60 HA 0.15 0.38 1.05 -0.75 4.76 5.59 1g1cA1 ASN 60 HB2 0.08 -0.07 0.02 -0.04 2.88 2.88 1g1cA1 ASN 60 HB3 0.05 -0.03 0.14 -0.04 2.79 2.90 1g1cA1 ASN 60 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1g1cA1 ASN 60 HD22 0.06 -0.02 -0.04 -0.04 7.74 7.69 1g1cA1 VAL 61 H 0.36 0.35 -0.25 -0.55 8.24 8.16 1g1cA1 VAL 61 HA 0.14 0.40 1.17 -0.75 4.13 5.09 1g1cA1 VAL 61 HB 0.10 -0.13 0.07 -0.04 2.12 2.12 1g1cA1 VAL 61 HG13 0.02 0.00 -0.25 -0.04 0.97 0.71 1g1cA1 VAL 61 HG23 0.10 -0.03 -0.21 -0.04 0.95 0.76 1g1cA1 CYS 62 H -0.07 0.51 0.29 -0.55 8.50 8.69 1g1cA1 CYS 62 HA -0.83 0.29 0.99 -0.75 4.58 4.28 1g1cA1 CYS 62 HB2 -1.69 0.05 -0.04 -0.04 2.97 1.25 1g1cA1 CYS 62 HB3 -0.29 -0.07 0.07 -0.04 2.97 2.64 1g1cA1 GLU 63 H -0.27 0.71 0.41 -0.55 8.60 8.91 1g1cA1 GLU 63 HA 0.02 0.34 1.27 -0.75 4.29 5.16 1g1cA1 GLU 63 HB2 -0.13 -0.05 -0.12 -0.04 2.09 1.75 1g1cA1 GLU 63 HB3 -0.43 -0.04 0.07 -0.04 1.99 1.55 1g1cA1 GLU 63 HG2 0.05 -0.05 -0.38 -0.04 2.34 1.92 1g1cA1 GLU 63 HG3 -0.00 0.15 -0.01 -0.04 2.34 2.44 1g1cA1 LEU 64 H -0.58 0.60 0.36 -0.55 8.37 8.21 1g1cA1 LEU 64 HA -0.58 0.22 1.00 -0.75 4.35 4.23 1g1cA1 LEU 64 HB2 -3.13 -0.03 -0.07 -0.04 1.64 -1.63 1g1cA1 LEU 64 HB3 -1.29 -0.07 0.05 -0.04 1.64 0.30 1g1cA1 LEU 64 HG -0.44 0.05 -0.34 -0.04 1.64 0.88 1g1cA1 LEU 64 HD13 -0.45 0.03 -0.19 -0.04 0.93 0.28 1g1cA1 LEU 64 HD23 -0.36 -0.02 -0.20 -0.04 0.89 0.27 1g1cA1 VAL 65 H -0.53 0.68 0.35 -0.55 8.24 8.19 1g1cA1 VAL 65 HA -0.51 0.31 1.08 -0.75 4.13 4.25 1g1cA1 VAL 65 HB -1.13 -0.02 0.08 -0.04 2.12 1.01 1g1cA1 VAL 65 HG13 -0.48 -0.01 -0.17 -0.04 0.97 0.27 1g1cA1 VAL 65 HG23 -0.06 0.00 -0.23 -0.04 0.95 0.62 1g1cA1 ILE 66 H -0.30 0.80 0.25 -0.55 8.25 8.45 1g1cA1 ILE 66 HA -0.16 0.18 0.98 -0.75 4.18 4.42 1g1cA1 ILE 66 HB -0.05 -0.11 0.16 -0.04 1.89 1.84 1g1cA1 ILE 66 HG12 -0.10 0.04 -0.10 -0.04 1.49 1.28 1g1cA1 ILE 66 HG13 -0.13 -0.05 -0.39 -0.04 1.21 0.60 1g1cA1 ILE 66 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 1g1cA1 ILE 66 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 1g1cA1 ARG 67 H -0.09 0.78 0.19 -0.55 8.46 8.78 1g1cA1 ARG 67 HA -0.07 -0.02 0.72 -0.75 4.34 4.22 1g1cA1 ARG 67 HB2 -0.00 0.07 0.20 -0.04 1.90 2.13 1g1cA1 ARG 67 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.75 1g1cA1 ARG 67 HG2 -0.03 -0.08 -0.05 -0.04 1.67 1.48 1g1cA1 ARG 67 HG3 -0.09 -0.00 -0.13 -0.04 1.67 1.40 1g1cA1 ARG 67 HD2 0.12 -0.06 -0.04 -0.04 3.22 3.20 1g1cA1 ARG 67 HD3 0.18 0.16 0.01 -0.04 3.22 3.53 1g1cA1 ASP 68 H -0.02 0.07 -0.11 -0.55 8.40 7.79 1g1cA1 ASP 68 HA -0.00 0.26 0.02 -0.75 4.63 4.15 1g1cA1 ASP 68 HB2 -0.00 0.03 0.02 -0.04 2.71 2.72 1g1cA1 ASP 68 HB3 0.00 -0.03 0.13 -0.04 2.70 2.75 1g1cA1 VAL 69 H -0.01 0.66 -0.04 -0.55 8.24 8.31 1g1cA1 VAL 69 HA 0.00 0.11 0.28 -0.75 4.13 3.77 1g1cA1 VAL 69 HB 0.02 -0.02 -0.08 -0.04 2.12 2.00 1g1cA1 VAL 69 HG13 -0.00 0.04 -0.12 -0.04 0.97 0.85 1g1cA1 VAL 69 HG23 0.01 0.00 -0.28 -0.04 0.95 0.65 1g1cA1 THR 70 H 0.01 0.19 0.17 -0.55 8.28 8.10 1g1cA1 THR 70 HA 0.01 0.19 0.82 -0.75 4.39 4.65 1g1cA1 THR 70 HB 0.01 -0.07 0.15 -0.04 4.32 4.37 1g1cA1 THR 70 HG23 0.01 0.07 -0.08 -0.04 1.22 1.18 1g1cA1 GLY 71 H 0.01 0.20 0.12 -0.55 8.43 8.22 1g1cA1 GLY 71 HA2 0.02 0.08 0.33 -0.51 4.01 3.92 1g1cA1 GLY 71 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 1g1cA1 GLU 72 H 0.01 0.01 -0.39 -0.55 8.60 7.69 1g1cA1 GLU 72 HA 0.01 0.12 0.38 -0.75 4.29 4.04 1g1cA1 GLU 72 HB2 0.01 -0.09 0.04 -0.04 2.09 2.01 1g1cA1 GLU 72 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1g1cA1 GLU 72 HG2 0.01 0.06 0.08 -0.04 2.34 2.44 1g1cA1 GLU 72 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 1g1cA1 ASP 73 H 0.02 0.71 -0.42 -0.55 8.40 8.16 1g1cA1 ASP 73 HA 0.02 0.19 0.73 -0.75 4.63 4.81 1g1cA1 ASP 73 HB2 0.03 0.04 0.03 -0.04 2.71 2.77 1g1cA1 ASP 73 HB3 0.03 -0.02 0.02 -0.04 2.70 2.68 1g1cA1 SER 74 H 0.03 0.34 -0.06 -0.55 8.46 8.23 1g1cA1 SER 74 HA 0.08 0.10 0.42 -0.75 4.49 4.35 1g1cA1 SER 74 HB2 0.02 0.07 0.20 -0.04 3.95 4.21 1g1cA1 SER 74 HB3 0.03 0.01 0.15 -0.04 3.93 4.09 1g1cA1 ALA 75 H 0.11 0.44 0.50 -0.55 8.40 8.91 1g1cA1 ALA 75 HA 0.05 0.04 0.54 -0.75 4.34 4.21 1g1cA1 ALA 75 HB3 0.03 0.04 -0.12 -0.04 1.41 1.32 1g1cA1 SER 76 H 0.05 0.13 0.26 -0.55 8.46 8.35 1g1cA1 SER 76 HA 0.12 0.14 0.83 -0.75 4.49 4.83 1g1cA1 SER 76 HB2 0.08 0.09 0.06 -0.04 3.95 4.14 1g1cA1 SER 76 HB3 0.06 0.02 0.14 -0.04 3.93 4.11 1g1cA1 ILE 77 H -0.00 0.91 0.42 -0.55 8.25 9.03 1g1cA1 ILE 77 HA -0.06 0.29 0.98 -0.75 4.18 4.64 1g1cA1 ILE 77 HB -0.49 -0.07 -0.13 -0.04 1.89 1.17 1g1cA1 ILE 77 HG12 -0.14 -0.04 -0.34 -0.04 1.49 0.93 1g1cA1 ILE 77 HG13 -0.84 0.00 -0.25 -0.04 1.21 0.08 1g1cA1 ILE 77 HG23 -0.42 -0.00 -0.23 -0.04 0.93 0.23 1g1cA1 ILE 77 HD13 -0.13 0.03 -0.15 -0.04 0.88 0.59 1g1cA1 MET 78 H 0.03 0.60 0.34 -0.55 8.47 8.90 1g1cA1 MET 78 HA -0.24 0.31 1.17 -0.75 4.52 5.01 1g1cA1 MET 78 HB2 -0.07 -0.04 -0.17 -0.04 2.15 1.82 1g1cA1 MET 78 HB3 -0.07 -0.08 0.00 -0.04 2.03 1.84 1g1cA1 MET 78 HG2 -0.44 0.15 -0.18 -0.04 2.63 2.11 1g1cA1 MET 78 HG3 -1.03 -0.02 -0.09 -0.04 2.56 1.38 1g1cA1 MET 78 HE3 -0.36 0.01 -0.36 -0.04 2.10 1.36 1g1cA1 VAL 79 H -0.47 0.59 0.37 -0.55 8.24 8.17 1g1cA1 VAL 79 HA -0.86 0.35 1.21 -0.75 4.13 4.07 1g1cA1 VAL 79 HB -2.72 -0.05 -0.09 -0.04 2.12 -0.77 1g1cA1 VAL 79 HG13 -0.56 0.00 -0.03 -0.04 0.97 0.34 1g1cA1 VAL 79 HG23 -1.39 0.01 -0.18 -0.04 0.95 -0.65 1g1cA1 LYS 80 H -0.47 0.75 0.36 -0.55 8.42 8.51 1g1cA1 LYS 80 HA -0.23 0.27 1.10 -0.75 4.32 4.70 1g1cA1 LYS 80 HB2 -0.16 -0.03 -0.13 -0.04 1.87 1.52 1g1cA1 LYS 80 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 1g1cA1 LYS 80 HG2 -0.07 0.01 -0.41 -0.04 1.46 0.95 1g1cA1 LYS 80 HG3 -0.10 0.04 -0.08 -0.04 1.46 1.28 1g1cA1 LYS 80 HD2 0.02 -0.03 -0.13 -0.04 1.69 1.51 1g1cA1 LYS 80 HD3 -0.04 -0.00 -0.14 -0.04 1.68 1.46 1g1cA1 LYS 80 HE2 -0.13 0.00 -0.13 -0.04 2.99 2.69 1g1cA1 LYS 80 HE3 -0.23 -0.02 -0.14 -0.04 2.99 2.56 1g1cA1 ALA 81 H -0.14 0.54 0.29 -0.55 8.40 8.55 1g1cA1 ALA 81 HA -0.06 0.34 0.99 -0.75 4.34 4.86 1g1cA1 ALA 81 HB3 -0.05 -0.02 -0.04 -0.04 1.41 1.26 1g1cA1 ILE 82 H 0.02 0.60 0.28 -0.55 8.25 8.60 1g1cA1 ILE 82 HA -0.01 0.30 1.16 -0.75 4.18 4.88 1g1cA1 ILE 82 HB 0.00 0.06 -0.01 -0.04 1.89 1.90 1g1cA1 ILE 82 HG12 0.01 -0.01 -0.14 -0.04 1.49 1.31 1g1cA1 ILE 82 HG13 0.02 0.08 0.06 -0.04 1.21 1.33 1g1cA1 ILE 82 HG23 -0.02 -0.03 -0.30 -0.04 0.93 0.54 1g1cA1 ILE 82 HD13 0.04 -0.02 -0.18 -0.04 0.88 0.67 1g1cA1 ASN 83 H -0.00 0.71 0.41 -0.55 8.53 9.10 1g1cA1 ASN 83 HA 0.01 0.11 0.57 -0.75 4.76 4.70 1g1cA1 ASN 83 HB2 -0.00 -0.04 0.01 -0.04 2.88 2.81 1g1cA1 ASN 83 HB3 0.00 0.08 -0.25 -0.04 2.79 2.58 1g1cA1 ASN 83 HD21 -0.01 0.43 -0.06 -0.04 7.03 7.35 1g1cA1 ASN 83 HD22 -0.02 0.44 -0.31 -0.04 7.74 7.82 1g1cA1 ILE 84 H 0.00 0.19 0.12 -0.55 8.25 8.01 1g1cA1 ILE 84 HA 0.00 0.11 0.34 -0.75 4.18 3.87 1g1cA1 ILE 84 HB 0.00 0.03 0.11 -0.04 1.89 1.99 1g1cA1 ILE 84 HG12 -0.00 -0.03 0.15 -0.04 1.49 1.57 1g1cA1 ILE 84 HG13 -0.00 0.05 -0.08 -0.04 1.21 1.14 1g1cA1 ILE 84 HG23 0.00 0.00 0.05 -0.04 0.93 0.95 1g1cA1 ILE 84 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 1g1cA1 ALA 85 H -0.00 0.06 -0.44 -0.55 8.40 7.47 1g1cA1 ALA 85 HA -0.00 0.17 0.68 -0.75 4.34 4.44 1g1cA1 ALA 85 HB3 -0.00 0.01 -0.27 -0.04 1.41 1.10 1g1cA1 GLY 86 H -0.01 0.37 -0.03 -0.55 8.43 8.21 1g1cA1 GLY 86 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1g1cA1 GLY 86 HA3 -0.01 0.13 0.67 -0.51 4.01 4.28 1g1cA1 GLU 87 H -0.02 0.25 0.26 -0.55 8.60 8.55 1g1cA1 GLU 87 HA -0.03 0.34 1.02 -0.75 4.29 4.86 1g1cA1 GLU 87 HB2 -0.04 0.04 0.07 -0.04 2.09 2.11 1g1cA1 GLU 87 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.85 1g1cA1 GLU 87 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1g1cA1 GLU 87 HG3 -0.03 0.00 -0.15 -0.04 2.34 2.11 1g1cA1 THR 88 H -0.06 0.56 0.40 -0.55 8.28 8.63 1g1cA1 THR 88 HA -0.04 0.10 0.68 -0.75 4.39 4.37 1g1cA1 THR 88 HB -0.03 0.18 -0.13 -0.04 4.32 4.30 1g1cA1 THR 88 HG23 -0.06 -0.03 -0.23 -0.04 1.22 0.86 1g1cA1 SER 89 H -0.04 0.20 0.22 -0.55 8.46 8.30 1g1cA1 SER 89 HA -0.20 0.19 0.86 -0.75 4.49 4.58 1g1cA1 SER 89 HB2 -0.39 0.07 0.13 -0.04 3.95 3.71 1g1cA1 SER 89 HB3 -0.19 -0.00 -0.05 -0.04 3.93 3.65 1g1cA1 SER 90 H -0.39 0.61 0.40 -0.55 8.46 8.54 1g1cA1 SER 90 HA -0.02 0.15 0.93 -0.75 4.49 4.80 1g1cA1 SER 90 HB2 -0.10 0.06 -0.13 -0.04 3.95 3.74 1g1cA1 SER 90 HB3 -0.18 -0.03 0.10 -0.04 3.93 3.78 1g1cA1 HIS 91 H 0.14 0.21 0.24 -0.55 8.41 8.45 1g1cA1 HIS 91 HA -0.05 0.32 1.22 -0.75 4.63 5.36 1g1cA1 HIS 91 HB2 -0.01 -0.02 0.03 -0.04 3.26 3.22 1g1cA1 HIS 91 HB3 -0.02 0.04 0.07 -0.04 3.20 3.25 1g1cA1 HIS 91 HD2 -0.04 0.02 -0.09 -0.04 6.97 6.81 1g1cA1 HIS 91 HE1 -0.10 0.01 -0.11 -0.04 7.75 7.50 1g1cA1 ALA 92 H 0.04 0.70 0.43 -0.55 8.40 9.02 1g1cA1 ALA 92 HA 0.04 0.08 0.58 -0.75 4.34 4.29 1g1cA1 ALA 92 HB3 0.05 0.02 -0.33 -0.04 1.41 1.11 1g1cA1 PHE 93 H -0.38 0.14 0.26 -0.55 8.34 7.82 1g1cA1 PHE 93 HA 0.03 0.18 1.28 -0.75 4.62 5.36 1g1cA1 PHE 93 HB2 0.05 0.10 0.06 -0.04 3.15 3.32 1g1cA1 PHE 93 HB3 0.05 -0.03 -0.05 -0.04 3.06 2.99 1g1cA1 PHE 93 HD2 0.07 0.01 -0.38 -0.04 7.28 6.94 1g1cA1 PHE 93 HE2 0.05 0.02 -0.11 -0.04 7.38 7.30 1g1cA1 PHE 93 HZ 0.04 0.02 -0.09 -0.04 7.32 7.26 1g1cA1 LEU 94 H 0.27 0.88 0.44 -0.55 8.37 9.42 1g1cA1 LEU 94 HA 0.35 0.25 1.01 -0.75 4.35 5.20 1g1cA1 LEU 94 HB2 0.32 -0.01 -0.01 -0.04 1.64 1.90 1g1cA1 LEU 94 HB3 0.16 0.05 0.19 -0.04 1.64 2.00 1g1cA1 LEU 94 HG 0.14 -0.09 -0.43 -0.04 1.64 1.22 1g1cA1 LEU 94 HD13 0.16 0.04 -0.11 -0.04 0.93 0.98 1g1cA1 LEU 94 HD23 0.12 0.05 -0.14 -0.04 0.89 0.88 1g1cA1 LEU 95 H 0.32 0.78 0.35 -0.55 8.37 9.27 1g1cA1 LEU 95 HA 0.10 0.12 0.95 -0.75 4.35 4.77 1g1cA1 LEU 95 HB2 0.06 -0.01 -0.04 -0.04 1.64 1.61 1g1cA1 LEU 95 HB3 0.26 -0.03 0.17 -0.04 1.64 2.01 1g1cA1 LEU 95 HG 0.04 0.03 -0.28 -0.04 1.64 1.39 1g1cA1 LEU 95 HD13 -0.06 -0.00 0.03 -0.04 0.93 0.86 1g1cA1 LEU 95 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.77 1g1cA1 VAL 96 H 0.06 0.16 0.09 -0.55 8.24 8.00 1g1cA1 VAL 96 HA 0.05 0.32 0.77 -0.75 4.13 4.51 1g1cA1 VAL 96 HB 0.03 -0.03 -0.00 -0.04 2.12 2.08 1g1cA1 VAL 96 HG13 0.02 -0.02 -0.49 -0.04 0.97 0.44 1g1cA1 VAL 96 HG23 0.05 0.04 -0.28 -0.04 0.95 0.72 1g1cA1 GLN 97 H 0.03 0.56 0.16 -0.55 8.47 8.67 1g1cA1 GLN 97 HA 0.02 0.14 0.89 -0.75 4.36 4.65 1g1cA1 GLN 97 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.08 1g1cA1 GLN 97 HB3 0.02 0.05 0.01 -0.04 2.02 2.06 1g1cA1 GLN 97 HG2 0.03 0.02 -0.22 -0.04 2.40 2.19 1g1cA1 GLN 97 HG3 0.04 0.01 -0.25 -0.04 2.39 2.15 1g1cA1 GLN 97 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 1g1cA1 GLN 97 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.60 1g1cA1 ALA 98 H 0.01 0.13 0.12 -0.55 8.40 8.12 1g1cA1 ALA 98 HA 0.01 0.06 0.51 -0.75 4.34 4.16 1g1cA1 ALA 98 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1g1cA1 LYS 99 H 0.01 0.11 0.09 -0.55 8.42 8.07 1g1cA1 LYS 99 HA 0.01 0.08 0.20 -0.75 4.32 3.85 1g1cA1 LYS 99 HB2 0.01 0.07 -0.10 -0.04 1.87 1.81 1g1cA1 LYS 99 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 1g1cA1 LYS 99 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 1g1cA1 LYS 99 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1g1cA1 LYS 99 HD2 0.01 -0.31 -0.07 -0.04 1.69 1.28 1g1cA1 LYS 99 HD3 0.00 0.07 -0.17 -0.04 1.68 1.54 1g1cA1 LYS 99 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 1g1cA1 LYS 99 HE3 0.00 0.02 0.02 -0.04 2.99 2.99