============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 5 0.840 2.602 -2.933 3.702 -99.200 -91.000 TYR 9 0.840 1.664 -4.614 -7.967 -99.200 -91.000 TYR 15 0.840 -3.507 3.535 -2.508 -99.200 -91.000 PHE 17 1.000 -5.269 -0.763 1.140 -99.200 -91.000 HIS 19 0.900 -12.008 -5.161 5.368 -99.200 -91.000 TRP 32 1.040 -10.882 4.079 -8.617 -99.200 -91.000 TRP6 32 1.020 -12.820 4.256 -10.015 -99.200 -91.000 HIS 37 0.900 -12.589 -1.959 2.758 -99.200 -91.000 PHE 44 1.000 -18.103 -13.551 6.335 -99.200 -91.000 HIS 62 0.900 -17.871 -4.182 -10.987 -99.200 -91.000 PHE 69 1.000 -0.577 -7.162 -14.222 -99.200 -91.000 TYR 72 0.840 -3.840 -9.724 -1.858 -99.200 -91.000 TRP 76 1.040 -10.781 -2.382 -8.703 -99.200 -91.000 TRP6 76 1.020 -8.435 -2.590 -9.146 -99.200 -91.000 PHE 89 1.000 -24.227 1.347 12.424 -99.200 -91.000 TYR 92 0.840 -16.758 1.430 13.107 -99.200 -91.000 PHE 99 1.000 -12.027 3.275 5.327 -99.200 -91.000 PHE 101 1.000 -0.547 6.321 7.016 -99.200 -91.000 HIS 116 0.900 -0.047 13.863 1.127 -99.200 -91.000 HIS 117 0.900 -3.125 12.275 -3.625 -99.200 -91.000 HIS 118 0.900 2.963 16.024 -1.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3gA19 SER 2 H -1.74 0.08 -0.01 -0.55 8.46 6.26 1l3gA19 SER 2 HA -0.00 -0.17 -0.57 -0.75 4.49 3.00 1l3gA19 SER 2 HB2 -0.91 -0.08 -0.04 -0.04 3.95 2.88 1l3gA19 SER 2 HB3 -0.53 -0.04 -0.01 -0.04 3.93 3.31 1l3gA19 ASN 3 H 0.02 0.65 0.49 -0.55 8.53 9.14 1l3gA19 ASN 3 HA -0.05 0.18 0.84 -0.75 4.76 4.98 1l3gA19 ASN 3 HB2 0.02 0.07 0.13 -0.04 2.88 3.05 1l3gA19 ASN 3 HB3 0.02 -0.12 0.15 -0.04 2.79 2.81 1l3gA19 ASN 3 HD21 0.02 -0.03 0.00 -0.04 7.03 6.98 1l3gA19 ASN 3 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1l3gA19 GLN 4 H 0.08 -0.14 0.24 -0.55 8.47 8.11 1l3gA19 GLN 4 HA 0.12 0.25 0.85 -0.75 4.36 4.82 1l3gA19 GLN 4 HB2 0.15 -0.12 0.11 -0.04 2.15 2.25 1l3gA19 GLN 4 HB3 0.32 0.07 0.14 -0.04 2.02 2.50 1l3gA19 GLN 4 HG2 0.13 0.06 0.01 -0.04 2.40 2.56 1l3gA19 GLN 4 HG3 0.08 0.13 -0.18 -0.04 2.39 2.38 1l3gA19 GLN 4 HE21 0.03 0.05 -0.00 -0.04 6.97 7.00 1l3gA19 GLN 4 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1l3gA19 ILE 5 H 0.27 0.22 0.19 -0.55 8.25 8.38 1l3gA19 ILE 5 HA 0.65 0.13 0.92 -0.75 4.18 5.13 1l3gA19 ILE 5 HB 0.32 -0.07 0.14 -0.04 1.89 2.24 1l3gA19 ILE 5 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.43 1l3gA19 ILE 5 HG13 0.06 -0.05 -0.28 -0.04 1.21 0.91 1l3gA19 ILE 5 HG23 0.29 -0.00 -0.17 -0.04 0.93 1.01 1l3gA19 ILE 5 HD13 0.21 0.03 -0.06 -0.04 0.88 1.02 1l3gA19 TYR 6 H 0.68 0.17 0.10 -0.55 8.29 8.69 1l3gA19 TYR 6 HA 0.12 0.10 0.89 -0.75 4.56 4.92 1l3gA19 TYR 6 HB2 -0.02 0.75 0.18 -0.04 3.06 3.93 1l3gA19 TYR 6 HB3 -0.03 -0.06 0.05 -0.04 2.98 2.89 1l3gA19 TYR 6 HD2 0.06 -0.12 -0.20 -0.04 7.15 6.85 1l3gA19 TYR 6 HE2 0.04 -0.02 0.04 -0.04 6.85 6.87 1l3gA19 SER 7 H 0.05 0.16 0.24 -0.55 8.46 8.38 1l3gA19 SER 7 HA -0.18 0.15 1.24 -0.75 4.49 4.95 1l3gA19 SER 7 HB2 -0.08 0.01 -0.19 -0.04 3.95 3.64 1l3gA19 SER 7 HB3 -0.18 0.08 -0.17 -0.04 3.93 3.62 1l3gA19 ALA 8 H -0.19 1.43 0.43 -0.55 8.40 9.52 1l3gA19 ALA 8 HA -0.14 0.19 0.81 -0.75 4.34 4.45 1l3gA19 ALA 8 HB3 0.30 -0.02 -0.22 -0.04 1.41 1.43 1l3gA19 ARG 9 H -0.85 0.24 0.08 -0.55 8.46 7.38 1l3gA19 ARG 9 HA -0.37 0.08 0.99 -0.75 4.34 4.29 1l3gA19 ARG 9 HB2 -0.22 0.01 0.01 -0.04 1.90 1.66 1l3gA19 ARG 9 HB3 -0.15 0.02 0.09 -0.04 1.80 1.72 1l3gA19 ARG 9 HG2 -0.14 -0.05 -0.10 -0.04 1.67 1.34 1l3gA19 ARG 9 HG3 -0.11 0.04 -0.06 -0.04 1.67 1.49 1l3gA19 ARG 9 HD2 -0.05 -0.03 -0.32 -0.04 3.22 2.78 1l3gA19 ARG 9 HD3 -0.05 0.03 -0.16 -0.04 3.22 3.00 1l3gA19 TYR 10 H -0.14 0.63 0.20 -0.55 8.29 8.42 1l3gA19 TYR 10 HA 0.24 0.15 0.75 -0.75 4.56 4.94 1l3gA19 TYR 10 HB2 0.38 -0.03 -0.09 -0.04 3.06 3.27 1l3gA19 TYR 10 HB3 0.46 0.00 0.07 -0.04 2.98 3.48 1l3gA19 TYR 10 HD2 0.14 0.04 -0.06 -0.04 7.15 7.22 1l3gA19 TYR 10 HE2 0.05 0.04 -0.08 -0.04 6.85 6.82 1l3gA19 SER 11 H 0.30 0.18 0.13 -0.55 8.46 8.52 1l3gA19 SER 11 HA -0.86 0.06 0.33 -0.75 4.49 3.26 1l3gA19 SER 11 HB2 -0.36 0.04 0.10 -0.04 3.95 3.69 1l3gA19 SER 11 HB3 0.16 -0.13 -0.53 -0.04 3.93 3.39 1l3gA19 GLY 12 H -0.02 0.04 -0.34 -0.55 8.43 7.56 1l3gA19 GLY 12 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.70 1l3gA19 GLY 12 HA3 -0.06 0.10 0.40 -0.51 4.01 3.94 1l3gA19 VAL 13 H -0.01 0.42 -0.90 -0.55 8.24 7.20 1l3gA19 VAL 13 HA -0.03 0.11 0.89 -0.75 4.13 4.34 1l3gA19 VAL 13 HB -0.03 0.06 0.04 -0.04 2.12 2.15 1l3gA19 VAL 13 HG13 -0.07 0.01 -0.04 -0.04 0.97 0.83 1l3gA19 VAL 13 HG23 -0.06 0.00 -0.16 -0.04 0.95 0.69 1l3gA19 ASP 14 H -0.04 0.10 0.17 -0.55 8.40 8.08 1l3gA19 ASP 14 HA -0.18 -0.03 0.88 -0.75 4.63 4.55 1l3gA19 ASP 14 HB2 -0.11 0.00 0.08 -0.04 2.71 2.64 1l3gA19 ASP 14 HB3 -0.08 -0.06 0.14 -0.04 2.70 2.66 1l3gA19 VAL 15 H -0.20 1.62 0.68 -0.55 8.24 9.80 1l3gA19 VAL 15 HA 0.19 0.14 0.86 -0.75 4.13 4.57 1l3gA19 VAL 15 HB 0.28 -0.02 -0.01 -0.04 2.12 2.33 1l3gA19 VAL 15 HG13 0.50 0.01 -0.10 -0.04 0.97 1.34 1l3gA19 VAL 15 HG23 0.13 -0.05 -0.24 -0.04 0.95 0.74 1l3gA19 TYR 16 H 0.47 0.21 0.31 -0.55 8.29 8.72 1l3gA19 TYR 16 HA 0.02 0.20 1.26 -0.75 4.56 5.29 1l3gA19 TYR 16 HB2 0.67 -0.70 0.34 -0.04 3.06 3.34 1l3gA19 TYR 16 HB3 0.77 0.15 0.20 -0.04 2.98 4.05 1l3gA19 TYR 16 HD2 0.32 0.21 0.02 -0.04 7.15 7.66 1l3gA19 TYR 16 HE2 0.10 -0.02 -0.12 -0.04 6.85 6.77 1l3gA19 GLU 17 H -0.32 1.50 0.31 -0.55 8.60 9.54 1l3gA19 GLU 17 HA -0.60 0.07 0.48 -0.75 4.29 3.48 1l3gA19 GLU 17 HB2 -0.25 -0.01 -0.15 -0.04 2.09 1.64 1l3gA19 GLU 17 HB3 -0.10 -0.02 -0.35 -0.04 1.99 1.49 1l3gA19 GLU 17 HG2 0.02 -0.04 -0.74 -0.04 2.34 1.53 1l3gA19 GLU 17 HG3 0.10 -0.13 -0.11 -0.04 2.34 2.16 1l3gA19 PHE 18 H -0.76 0.44 0.27 -0.55 8.34 7.74 1l3gA19 PHE 18 HA 0.03 0.18 0.85 -0.75 4.62 4.94 1l3gA19 PHE 18 HB2 -0.08 -0.11 -0.00 -0.04 3.15 2.92 1l3gA19 PHE 18 HB3 0.02 0.90 0.35 -0.04 3.06 4.29 1l3gA19 PHE 18 HD2 0.07 -0.31 0.10 -0.04 7.28 7.10 1l3gA19 PHE 18 HE2 0.28 -0.12 -0.22 -0.04 7.38 7.27 1l3gA19 PHE 18 HZ 0.29 -0.15 0.08 -0.04 7.32 7.49 1l3gA19 ILE 19 H 0.07 0.07 0.20 -0.55 8.25 8.04 1l3gA19 ILE 19 HA -0.02 0.29 -0.16 -0.75 4.18 3.53 1l3gA19 ILE 19 HB 0.02 -0.04 0.15 -0.04 1.89 1.99 1l3gA19 ILE 19 HG12 0.01 -0.15 0.18 -0.04 1.49 1.49 1l3gA19 ILE 19 HG13 -0.03 0.10 0.01 -0.04 1.21 1.25 1l3gA19 ILE 19 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.80 1l3gA19 ILE 19 HD13 -0.14 -0.03 -0.27 -0.04 0.88 0.40 1l3gA19 HIS 20 H 0.11 1.10 0.46 -0.55 8.41 9.53 1l3gA19 HIS 20 HA -0.02 0.24 0.67 -0.75 4.63 4.77 1l3gA19 HIS 20 HB2 -0.07 -0.04 -0.24 -0.04 3.26 2.87 1l3gA19 HIS 20 HB3 0.05 -0.12 -0.02 -0.04 3.20 3.07 1l3gA19 HIS 20 HD2 -0.00 0.17 -0.04 -0.04 6.97 7.04 1l3gA19 HIS 20 HE1 0.31 0.39 0.16 -0.04 7.75 8.57 1l3gA19 SER 21 H -1.45 0.14 0.11 -0.55 8.46 6.72 1l3gA19 SER 21 HA -0.02 0.15 0.43 -0.75 4.49 4.29 1l3gA19 SER 21 HB2 -0.27 -0.06 -0.26 -0.04 3.95 3.31 1l3gA19 SER 21 HB3 -0.18 0.17 0.06 -0.04 3.93 3.94 1l3gA19 THR 22 H -0.06 0.02 -0.30 -0.55 8.28 7.39 1l3gA19 THR 22 HA 0.05 0.18 0.59 -0.75 4.39 4.45 1l3gA19 THR 22 HB 0.02 -0.17 -0.09 -0.04 4.32 4.04 1l3gA19 THR 22 HG23 0.12 0.02 -0.11 -0.04 1.22 1.21 1l3gA19 GLY 23 H 0.06 0.33 -0.86 -0.55 8.43 7.41 1l3gA19 GLY 23 HA2 0.05 0.09 0.28 -0.51 4.01 3.93 1l3gA19 GLY 23 HA3 0.11 0.15 0.72 -0.51 4.01 4.48 1l3gA19 SER 24 H -0.11 0.18 0.11 -0.55 8.46 8.09 1l3gA19 SER 24 HA -0.23 -0.02 -0.44 -0.75 4.49 3.05 1l3gA19 SER 24 HB2 -3.01 -0.00 0.02 -0.04 3.95 0.91 1l3gA19 SER 24 HB3 -0.90 -0.05 -0.23 -0.04 3.93 2.71 1l3gA19 ILE 25 H -0.06 0.50 0.67 -0.55 8.25 8.81 1l3gA19 ILE 25 HA 0.13 0.19 0.85 -0.75 4.18 4.59 1l3gA19 ILE 25 HB 0.62 0.01 0.10 -0.04 1.89 2.58 1l3gA19 ILE 25 HG12 0.30 -0.01 -0.14 -0.04 1.49 1.59 1l3gA19 ILE 25 HG13 0.31 -0.12 -0.06 -0.04 1.21 1.30 1l3gA19 ILE 25 HG23 0.50 -0.04 -0.13 -0.04 0.93 1.22 1l3gA19 ILE 25 HD13 0.11 0.05 -0.83 -0.04 0.88 0.17 1l3gA19 MET 26 H 0.16 0.13 0.05 -0.55 8.47 8.27 1l3gA19 MET 26 HA -0.23 0.06 0.91 -0.75 4.52 4.51 1l3gA19 MET 26 HB2 0.23 -0.26 0.12 -0.04 2.15 2.20 1l3gA19 MET 26 HB3 0.21 -0.25 0.16 -0.04 2.03 2.11 1l3gA19 MET 26 HG2 -0.31 -0.25 -0.40 -0.04 2.63 1.63 1l3gA19 MET 26 HG3 0.04 -0.19 -0.19 -0.04 2.56 2.18 1l3gA19 MET 26 HE3 0.30 -0.06 -0.16 -0.04 2.10 2.15 1l3gA19 LYS 27 H 0.73 0.13 0.24 -0.55 8.42 8.96 1l3gA19 LYS 27 HA 0.59 -0.08 0.72 -0.75 4.32 4.80 1l3gA19 LYS 27 HB2 0.19 -0.18 -0.13 -0.04 1.87 1.71 1l3gA19 LYS 27 HB3 0.33 -0.22 0.25 -0.04 1.79 2.11 1l3gA19 LYS 27 HG2 0.90 -0.20 0.11 -0.04 1.46 2.23 1l3gA19 LYS 27 HG3 -0.20 -0.01 0.02 -0.04 1.46 1.23 1l3gA19 LYS 27 HD2 -0.12 0.06 -0.09 -0.04 1.69 1.50 1l3gA19 LYS 27 HD3 0.00 -0.09 -0.09 -0.04 1.68 1.46 1l3gA19 LYS 27 HE2 -1.76 -0.02 -0.05 -0.04 2.99 1.12 1l3gA19 LYS 27 HE3 -0.41 -0.02 -0.03 -0.04 2.99 2.50 1l3gA19 ARG 28 H 0.46 0.09 0.12 -0.55 8.46 8.57 1l3gA19 ARG 28 HA 0.05 0.20 0.61 -0.75 4.34 4.45 1l3gA19 ARG 28 HB2 -0.15 -0.03 0.14 -0.04 1.90 1.82 1l3gA19 ARG 28 HB3 0.06 -0.15 0.03 -0.04 1.80 1.70 1l3gA19 ARG 28 HG2 -0.78 0.04 0.03 -0.04 1.67 0.92 1l3gA19 ARG 28 HG3 -1.25 0.05 -0.04 -0.04 1.67 0.40 1l3gA19 ARG 28 HD2 -1.96 -0.04 -0.07 -0.04 3.22 1.11 1l3gA19 ARG 28 HD3 -2.15 0.03 -0.03 -0.04 3.22 1.03 1l3gA19 LYS 29 H 0.25 0.41 0.26 -0.55 8.42 8.78 1l3gA19 LYS 29 HA 0.46 0.10 0.35 -0.75 4.32 4.47 1l3gA19 LYS 29 HB2 0.23 0.04 0.02 -0.04 1.87 2.12 1l3gA19 LYS 29 HB3 0.12 -0.02 0.16 -0.04 1.79 2.02 1l3gA19 LYS 29 HG2 0.20 0.03 -0.10 -0.04 1.46 1.55 1l3gA19 LYS 29 HG3 0.09 0.04 -0.03 -0.04 1.46 1.52 1l3gA19 LYS 29 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.63 1l3gA19 LYS 29 HD3 0.09 -0.00 -0.22 -0.04 1.68 1.51 1l3gA19 LYS 29 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1l3gA19 LYS 29 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1l3gA19 LYS 30 H 0.14 0.09 -0.09 -0.55 8.42 8.01 1l3gA19 LYS 30 HA 0.14 0.09 0.35 -0.75 4.32 4.14 1l3gA19 LYS 30 HB2 0.18 -0.15 0.08 -0.04 1.87 1.94 1l3gA19 LYS 30 HB3 0.18 0.09 0.00 -0.04 1.79 2.02 1l3gA19 LYS 30 HG2 0.03 0.07 0.06 -0.04 1.46 1.58 1l3gA19 LYS 30 HG3 0.05 -0.04 0.10 -0.04 1.46 1.53 1l3gA19 LYS 30 HD2 -0.11 -0.08 0.06 -0.04 1.69 1.51 1l3gA19 LYS 30 HD3 -0.12 0.04 0.02 -0.04 1.68 1.58 1l3gA19 LYS 30 HE2 -0.05 -0.05 0.08 -0.04 2.99 2.93 1l3gA19 LYS 30 HE3 -0.09 0.06 0.01 -0.04 2.99 2.92 1l3gA19 ASP 31 H 0.93 -0.02 -0.25 -0.55 8.40 8.51 1l3gA19 ASP 31 HA -0.06 0.27 0.83 -0.75 4.63 4.91 1l3gA19 ASP 31 HB2 1.07 -0.05 -0.01 -0.04 2.71 3.68 1l3gA19 ASP 31 HB3 -2.40 -0.09 0.01 -0.04 2.70 0.17 1l3gA19 ASP 32 H 0.23 0.24 -0.31 -0.55 8.40 8.01 1l3gA19 ASP 32 HA 0.07 0.05 0.25 -0.75 4.63 4.25 1l3gA19 ASP 32 HB2 -0.16 0.16 -0.01 -0.04 2.71 2.66 1l3gA19 ASP 32 HB3 -0.09 -0.07 0.19 -0.04 2.70 2.70 1l3gA19 TRP 33 H 0.76 0.19 0.02 -0.55 7.97 8.40 1l3gA19 TRP 33 HA 0.06 0.09 -0.12 -0.75 4.62 3.89 1l3gA19 TRP 33 HB2 -0.11 -0.23 -0.01 -0.04 3.23 2.84 1l3gA19 TRP 33 HB3 -0.00 0.07 -0.40 -0.04 3.23 2.86 1l3gA19 TRP 33 HD1 -0.08 0.18 0.13 -0.04 7.22 7.41 1l3gA19 TRP 33 HE1 -0.09 -0.23 0.02 -0.04 10.20 9.87 1l3gA19 TRP 33 HE3 -0.03 0.04 -0.07 -0.04 7.59 7.49 1l3gA19 TRP 33 HZ2 -0.07 0.02 -0.03 -0.04 7.44 7.32 1l3gA19 TRP 33 HZ3 -0.03 0.07 0.13 -0.04 7.13 7.26 1l3gA19 TRP 33 HH2 -0.05 0.04 0.01 -0.04 7.19 7.15 1l3gA19 VAL 34 H 0.37 0.59 0.70 -0.55 8.24 9.35 1l3gA19 VAL 34 HA 0.45 0.19 0.82 -0.75 4.13 4.84 1l3gA19 VAL 34 HB 0.22 -0.07 -0.07 -0.04 2.12 2.16 1l3gA19 VAL 34 HG13 0.52 0.01 -0.15 -0.04 0.97 1.31 1l3gA19 VAL 34 HG23 0.20 0.09 -0.22 -0.04 0.95 0.98 1l3gA19 ASN 35 H 0.45 0.21 -0.01 -0.55 8.53 8.64 1l3gA19 ASN 35 HA 0.25 0.11 0.10 -0.75 4.76 4.46 1l3gA19 ASN 35 HB2 0.18 -0.00 0.27 -0.04 2.88 3.29 1l3gA19 ASN 35 HB3 0.29 -0.07 0.25 -0.04 2.79 3.23 1l3gA19 ASN 35 HD21 0.06 0.02 0.08 -0.04 7.03 7.15 1l3gA19 ASN 35 HD22 0.14 0.10 0.16 -0.04 7.74 8.10 1l3gA19 ALA 36 H 0.21 1.00 0.61 -0.55 8.40 9.67 1l3gA19 ALA 36 HA 0.04 -0.01 0.31 -0.75 4.34 3.92 1l3gA19 ALA 36 HB3 0.07 0.03 0.14 -0.04 1.41 1.61 1l3gA19 THR 37 H 0.05 0.13 -0.90 -0.55 8.28 7.02 1l3gA19 THR 37 HA -0.01 -0.06 0.41 -0.75 4.39 3.99 1l3gA19 THR 37 HB 0.06 0.05 0.09 -0.04 4.32 4.47 1l3gA19 THR 37 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 1l3gA19 HIS 38 H 0.16 0.54 0.02 -0.55 8.41 8.58 1l3gA19 HIS 38 HA -0.41 -0.08 0.38 -0.75 4.63 3.77 1l3gA19 HIS 38 HB2 0.41 -0.02 0.03 -0.04 3.26 3.65 1l3gA19 HIS 38 HB3 0.19 0.06 0.11 -0.04 3.20 3.52 1l3gA19 HIS 38 HD2 0.16 -0.13 -0.17 -0.04 6.97 6.78 1l3gA19 HIS 38 HE1 -0.28 0.04 -0.20 -0.04 7.75 7.26 1l3gA19 ILE 39 H -0.20 0.19 -0.60 -0.55 8.25 7.09 1l3gA19 ILE 39 HA -0.20 0.07 0.52 -0.75 4.18 3.83 1l3gA19 ILE 39 HB -0.16 -0.06 0.01 -0.04 1.89 1.64 1l3gA19 ILE 39 HG12 -0.06 0.22 -0.16 -0.04 1.49 1.44 1l3gA19 ILE 39 HG13 -0.57 0.00 -0.22 -0.04 1.21 0.39 1l3gA19 ILE 39 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.73 1l3gA19 ILE 39 HD13 -0.38 -0.02 -0.34 -0.04 0.88 0.10 1l3gA19 LEU 40 H -0.05 1.30 0.28 -0.55 8.37 9.36 1l3gA19 LEU 40 HA -0.02 0.16 0.57 -0.75 4.35 4.32 1l3gA19 LEU 40 HB2 -0.00 -0.00 0.11 -0.04 1.64 1.70 1l3gA19 LEU 40 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.46 1l3gA19 LEU 40 HG -0.00 -0.03 -0.13 -0.04 1.64 1.43 1l3gA19 LEU 40 HD13 0.01 0.02 -0.09 -0.04 0.93 0.82 1l3gA19 LEU 40 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.67 1l3gA19 LYS 41 H -0.03 0.16 0.25 -0.55 8.42 8.24 1l3gA19 LYS 41 HA -0.03 0.10 0.05 -0.75 4.32 3.69 1l3gA19 LYS 41 HB2 -0.02 -0.33 0.38 -0.04 1.87 1.85 1l3gA19 LYS 41 HB3 -0.01 -0.02 -0.11 -0.04 1.79 1.60 1l3gA19 LYS 41 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1l3gA19 LYS 41 HG3 0.01 0.10 -0.32 -0.04 1.46 1.21 1l3gA19 LYS 41 HD2 -0.01 0.02 -0.15 -0.04 1.69 1.50 1l3gA19 LYS 41 HD3 0.00 -0.13 0.05 -0.04 1.68 1.56 1l3gA19 LYS 41 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1l3gA19 LYS 41 HE3 -0.01 0.03 -0.09 -0.04 2.99 2.87 1l3gA19 ALA 42 H -0.11 0.36 -0.52 -0.55 8.40 7.59 1l3gA19 ALA 42 HA -0.32 -0.09 0.41 -0.75 4.34 3.58 1l3gA19 ALA 42 HB3 -0.12 -0.16 0.08 -0.04 1.41 1.17 1l3gA19 ALA 43 H -0.11 0.23 -0.75 -0.55 8.40 7.23 1l3gA19 ALA 43 HA -0.17 0.19 0.80 -0.75 4.34 4.41 1l3gA19 ALA 43 HB3 -0.01 0.06 -0.08 -0.04 1.41 1.33 1l3gA19 ASN 44 H -0.22 0.05 -0.16 -0.55 8.53 7.65 1l3gA19 ASN 44 HA -0.11 0.11 0.68 -0.75 4.76 4.68 1l3gA19 ASN 44 HB2 -0.01 -0.15 0.13 -0.04 2.88 2.81 1l3gA19 ASN 44 HB3 -0.04 0.05 -0.20 -0.04 2.79 2.56 1l3gA19 ASN 44 HD21 -0.02 -0.36 -1.24 -0.04 7.03 5.37 1l3gA19 ASN 44 HD22 -0.01 0.32 -1.08 -0.04 7.74 6.92 1l3gA19 PHE 45 H -0.47 0.25 0.05 -0.55 8.34 7.62 1l3gA19 PHE 45 HA -0.02 0.08 0.42 -0.75 4.62 4.34 1l3gA19 PHE 45 HB2 -0.01 0.08 -0.42 -0.04 3.15 2.76 1l3gA19 PHE 45 HB3 -0.01 -0.04 -0.03 -0.04 3.06 2.94 1l3gA19 PHE 45 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.17 1l3gA19 PHE 45 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.33 1l3gA19 PHE 45 HZ 0.00 0.01 -0.02 -0.04 7.32 7.28 1l3gA19 ALA 46 H 0.16 0.17 0.09 -0.55 8.40 8.28 1l3gA19 ALA 46 HA 0.04 0.05 0.68 -0.75 4.34 4.36 1l3gA19 ALA 46 HB3 0.03 0.01 0.14 -0.04 1.41 1.54 1l3gA19 LYS 47 H 0.05 0.17 0.20 -0.55 8.42 8.28 1l3gA19 LYS 47 HA 0.01 0.29 0.82 -0.75 4.32 4.69 1l3gA19 LYS 47 HB2 0.07 0.13 -0.17 -0.04 1.87 1.86 1l3gA19 LYS 47 HB3 0.04 -0.17 0.10 -0.04 1.79 1.72 1l3gA19 LYS 47 HG2 0.01 0.02 0.07 -0.04 1.46 1.52 1l3gA19 LYS 47 HG3 0.00 0.02 0.16 -0.04 1.46 1.60 1l3gA19 LYS 47 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.64 1l3gA19 LYS 47 HD3 -0.00 0.09 -0.14 -0.04 1.68 1.59 1l3gA19 LYS 47 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1l3gA19 LYS 47 HE3 -0.08 0.04 -0.06 -0.04 2.99 2.85 1l3gA19 ALA 48 H 0.01 0.26 0.16 -0.55 8.40 8.28 1l3gA19 ALA 48 HA 0.01 0.09 0.36 -0.75 4.34 4.04 1l3gA19 ALA 48 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1l3gA19 LYS 49 H 0.02 0.02 -0.57 -0.55 8.42 7.34 1l3gA19 LYS 49 HA 0.02 0.09 0.47 -0.75 4.32 4.14 1l3gA19 LYS 49 HB2 0.04 -0.04 0.12 -0.04 1.87 1.95 1l3gA19 LYS 49 HB3 0.03 0.15 0.04 -0.04 1.79 1.97 1l3gA19 LYS 49 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1l3gA19 LYS 49 HG3 0.03 0.10 0.05 -0.04 1.46 1.59 1l3gA19 LYS 49 HD2 0.02 0.04 0.04 -0.04 1.69 1.74 1l3gA19 LYS 49 HD3 0.02 -0.10 0.15 -0.04 1.68 1.70 1l3gA19 LYS 49 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1l3gA19 LYS 49 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 1l3gA19 ARG 50 H 0.03 0.05 0.04 -0.55 8.46 8.03 1l3gA19 ARG 50 HA 0.01 0.01 0.35 -0.75 4.34 3.95 1l3gA19 ARG 50 HB2 0.02 -0.13 0.31 -0.04 1.90 2.06 1l3gA19 ARG 50 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 1l3gA19 ARG 50 HG2 0.04 0.13 -0.08 -0.04 1.67 1.72 1l3gA19 ARG 50 HG3 0.00 -0.17 -0.18 -0.04 1.67 1.29 1l3gA19 ARG 50 HD2 0.01 -0.06 -0.19 -0.04 3.22 2.94 1l3gA19 ARG 50 HD3 0.02 -0.28 -0.17 -0.04 3.22 2.75 1l3gA19 THR 51 H 0.01 0.42 -0.53 -0.55 8.28 7.63 1l3gA19 THR 51 HA -0.02 0.02 0.36 -0.75 4.39 4.01 1l3gA19 THR 51 HB 0.00 0.22 0.13 -0.04 4.32 4.63 1l3gA19 THR 51 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.15 1l3gA19 ARG 52 H 0.01 0.37 -0.24 -0.55 8.46 8.05 1l3gA19 ARG 52 HA 0.01 0.13 0.68 -0.75 4.34 4.40 1l3gA19 ARG 52 HB2 0.01 0.10 0.16 -0.04 1.90 2.13 1l3gA19 ARG 52 HB3 0.01 -0.07 0.24 -0.04 1.80 1.94 1l3gA19 ARG 52 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 1l3gA19 ARG 52 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 1l3gA19 ARG 52 HD2 0.02 0.02 -0.00 -0.04 3.22 3.21 1l3gA19 ARG 52 HD3 0.02 -0.05 0.09 -0.04 3.22 3.25 1l3gA19 ILE 53 H 0.01 0.46 0.21 -0.55 8.25 8.38 1l3gA19 ILE 53 HA 0.02 0.03 0.36 -0.75 4.18 3.83 1l3gA19 ILE 53 HB 0.01 -0.02 0.03 -0.04 1.89 1.86 1l3gA19 ILE 53 HG12 0.01 -0.08 0.16 -0.04 1.49 1.54 1l3gA19 ILE 53 HG13 0.01 -0.03 0.04 -0.04 1.21 1.20 1l3gA19 ILE 53 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 1l3gA19 ILE 53 HD13 0.01 0.01 0.02 -0.04 0.88 0.89 1l3gA19 LEU 54 H -0.00 0.25 -0.33 -0.55 8.37 7.74 1l3gA19 LEU 54 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 1l3gA19 LEU 54 HB2 -0.02 -0.12 0.19 -0.04 1.64 1.65 1l3gA19 LEU 54 HB3 -0.05 0.12 0.16 -0.04 1.64 1.83 1l3gA19 LEU 54 HG -0.09 0.00 -0.11 -0.04 1.64 1.40 1l3gA19 LEU 54 HD13 0.01 -0.05 -0.06 -0.04 0.93 0.79 1l3gA19 LEU 54 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 1l3gA19 GLU 55 H -0.03 0.31 -0.27 -0.55 8.60 8.07 1l3gA19 GLU 55 HA -0.05 -0.04 0.38 -0.75 4.29 3.82 1l3gA19 GLU 55 HB2 0.00 0.73 0.46 -0.04 2.09 3.24 1l3gA19 GLU 55 HB3 0.03 -0.07 0.07 -0.04 1.99 1.98 1l3gA19 GLU 55 HG2 -0.04 -0.11 0.09 -0.04 2.34 2.24 1l3gA19 GLU 55 HG3 -0.02 0.02 0.17 -0.04 2.34 2.47 1l3gA19 LYS 56 H 0.02 1.04 -0.12 -0.55 8.42 8.81 1l3gA19 LYS 56 HA 0.05 0.03 0.46 -0.75 4.32 4.10 1l3gA19 LYS 56 HB2 0.03 -0.04 0.02 -0.04 1.87 1.84 1l3gA19 LYS 56 HB3 0.03 0.08 0.04 -0.04 1.79 1.90 1l3gA19 LYS 56 HG2 0.03 -0.07 0.16 -0.04 1.46 1.53 1l3gA19 LYS 56 HG3 0.03 0.02 -0.37 -0.04 1.46 1.10 1l3gA19 LYS 56 HD2 0.02 -0.06 -0.15 -0.04 1.69 1.46 1l3gA19 LYS 56 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 1l3gA19 LYS 56 HE2 0.02 0.03 -0.08 -0.04 2.99 2.92 1l3gA19 LYS 56 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1l3gA19 GLU 57 H 0.03 0.57 0.01 -0.55 8.60 8.67 1l3gA19 GLU 57 HA 0.04 -0.03 0.37 -0.75 4.29 3.93 1l3gA19 GLU 57 HB2 0.03 0.41 0.34 -0.04 2.09 2.82 1l3gA19 GLU 57 HB3 0.04 -0.15 0.13 -0.04 1.99 1.97 1l3gA19 GLU 57 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 1l3gA19 GLU 57 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.25 1l3gA19 VAL 58 H 0.07 0.87 -0.06 -0.55 8.24 8.56 1l3gA19 VAL 58 HA 0.16 -0.00 0.57 -0.75 4.13 4.10 1l3gA19 VAL 58 HB 0.06 0.10 0.14 -0.04 2.12 2.38 1l3gA19 VAL 58 HG13 0.10 -0.01 -0.26 -0.04 0.97 0.76 1l3gA19 VAL 58 HG23 0.26 -0.05 -0.04 -0.04 0.95 1.08 1l3gA19 LEU 59 H 0.19 0.35 0.03 -0.55 8.37 8.39 1l3gA19 LEU 59 HA 0.32 -0.09 0.41 -0.75 4.35 4.24 1l3gA19 LEU 59 HB2 0.17 -0.29 0.31 -0.04 1.64 1.79 1l3gA19 LEU 59 HB3 0.11 -0.10 0.50 -0.04 1.64 2.11 1l3gA19 LEU 59 HG 0.08 -0.12 -0.02 -0.04 1.64 1.54 1l3gA19 LEU 59 HD13 0.06 0.06 -0.60 -0.04 0.93 0.42 1l3gA19 LEU 59 HD23 0.09 -0.03 0.08 -0.04 0.89 1.00 1l3gA19 LYS 60 H 0.10 0.40 -0.48 -0.55 8.42 7.89 1l3gA19 LYS 60 HA 0.05 -0.03 0.48 -0.75 4.32 4.07 1l3gA19 LYS 60 HB2 0.05 0.05 -0.01 -0.04 1.87 1.92 1l3gA19 LYS 60 HB3 0.04 -0.12 0.12 -0.04 1.79 1.80 1l3gA19 LYS 60 HG2 0.05 -0.15 0.04 -0.04 1.46 1.36 1l3gA19 LYS 60 HG3 0.07 0.71 0.21 -0.04 1.46 2.40 1l3gA19 LYS 60 HD2 0.04 -0.12 -0.08 -0.04 1.69 1.48 1l3gA19 LYS 60 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1l3gA19 LYS 60 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 1l3gA19 LYS 60 HE3 0.03 -0.02 0.01 -0.04 2.99 2.98 1l3gA19 GLU 61 H 0.12 1.08 -0.38 -0.55 8.60 8.88 1l3gA19 GLU 61 HA 0.07 0.10 0.85 -0.75 4.29 4.56 1l3gA19 GLU 61 HB2 0.12 0.14 0.31 -0.04 2.09 2.63 1l3gA19 GLU 61 HB3 0.14 -0.26 0.18 -0.04 1.99 2.01 1l3gA19 GLU 61 HG2 0.06 0.12 0.01 -0.04 2.34 2.49 1l3gA19 GLU 61 HG3 0.05 -0.13 0.05 -0.04 2.34 2.28 1l3gA19 THR 62 H 0.16 0.06 0.11 -0.55 8.28 8.06 1l3gA19 THR 62 HA 0.15 0.22 0.59 -0.75 4.39 4.59 1l3gA19 THR 62 HB 0.74 -0.10 0.18 -0.04 4.32 5.10 1l3gA19 THR 62 HG23 0.65 0.00 0.05 -0.04 1.22 1.88 1l3gA19 HIS 63 H 0.21 0.41 -0.74 -0.55 8.41 7.74 1l3gA19 HIS 63 HA 0.30 0.16 0.38 -0.75 4.63 4.72 1l3gA19 HIS 63 HB2 0.17 -0.05 -0.06 -0.04 3.26 3.28 1l3gA19 HIS 63 HB3 0.14 0.05 -0.20 -0.04 3.20 3.14 1l3gA19 HIS 63 HD2 0.08 0.07 -0.26 -0.04 6.97 6.82 1l3gA19 HIS 63 HE1 0.08 -0.06 -0.13 -0.04 7.75 7.60 1l3gA19 GLU 64 H 0.73 0.33 0.20 -0.55 8.60 9.31 1l3gA19 GLU 64 HA 0.23 0.18 0.88 -0.75 4.29 4.83 1l3gA19 GLU 64 HB2 -0.07 -0.13 0.14 -0.04 2.09 1.98 1l3gA19 GLU 64 HB3 0.70 0.00 -0.05 -0.04 1.99 2.60 1l3gA19 GLU 64 HG2 -0.25 0.01 -0.07 -0.04 2.34 1.99 1l3gA19 GLU 64 HG3 -0.15 0.25 -0.40 -0.04 2.34 2.00 1l3gA19 LYS 65 H 0.30 0.17 0.09 -0.55 8.42 8.43 1l3gA19 LYS 65 HA 0.03 0.15 0.45 -0.75 4.32 4.19 1l3gA19 LYS 65 HB2 0.07 -0.03 -0.05 -0.04 1.87 1.82 1l3gA19 LYS 65 HB3 0.27 0.01 0.01 -0.04 1.79 2.04 1l3gA19 LYS 65 HG2 0.13 -0.01 0.34 -0.04 1.46 1.87 1l3gA19 LYS 65 HG3 0.08 -0.02 0.00 -0.04 1.46 1.48 1l3gA19 LYS 65 HD2 0.12 0.01 0.03 -0.04 1.69 1.81 1l3gA19 LYS 65 HD3 0.21 0.03 0.09 -0.04 1.68 1.96 1l3gA19 LYS 65 HE2 0.10 -0.01 0.09 -0.04 2.99 3.12 1l3gA19 LYS 65 HE3 0.08 -0.03 0.06 -0.04 2.99 3.06 1l3gA19 VAL 66 H -0.39 0.49 0.46 -0.55 8.24 8.26 1l3gA19 VAL 66 HA 0.03 0.12 0.67 -0.75 4.13 4.20 1l3gA19 VAL 66 HB -0.57 0.25 0.19 -0.04 2.12 1.96 1l3gA19 VAL 66 HG13 -0.27 -0.23 0.29 -0.04 0.97 0.72 1l3gA19 VAL 66 HG23 -2.42 -0.00 0.03 -0.04 0.95 -1.47 1l3gA19 GLN 67 H 0.05 0.33 0.19 -0.55 8.47 8.49 1l3gA19 GLN 67 HA -0.05 0.09 0.71 -0.75 4.36 4.35 1l3gA19 GLN 67 HB2 0.01 0.05 -0.09 -0.04 2.15 2.09 1l3gA19 GLN 67 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 1l3gA19 GLN 67 HG2 -0.02 -0.31 -1.34 -0.04 2.40 0.69 1l3gA19 GLN 67 HG3 0.02 0.08 -0.22 -0.04 2.39 2.24 1l3gA19 GLN 67 HE21 -0.00 -0.07 -0.28 -0.04 6.97 6.58 1l3gA19 GLN 67 HE22 -0.03 -0.00 -0.14 -0.04 7.69 7.48 1l3gA19 GLY 68 H -0.03 0.20 0.13 -0.55 8.43 8.18 1l3gA19 GLY 68 HA2 0.00 0.08 0.34 -0.51 4.01 3.92 1l3gA19 GLY 68 HA3 0.08 0.22 0.73 -0.51 4.01 4.54 1l3gA19 GLY 69 H -0.07 0.04 -0.28 -0.55 8.43 7.57 1l3gA19 GLY 69 HA2 -0.21 0.00 0.26 -0.51 4.01 3.55 1l3gA19 GLY 69 HA3 -0.30 0.28 0.73 -0.51 4.01 4.20 1l3gA19 PHE 70 H 0.08 0.23 -0.64 -0.55 8.34 7.46 1l3gA19 PHE 70 HA 0.05 0.13 0.68 -0.75 4.62 4.72 1l3gA19 PHE 70 HB2 0.05 0.12 0.06 -0.04 3.15 3.35 1l3gA19 PHE 70 HB3 0.14 0.05 -0.02 -0.04 3.06 3.18 1l3gA19 PHE 70 HD2 0.11 0.03 -0.08 -0.04 7.28 7.30 1l3gA19 PHE 70 HE2 0.07 -0.00 0.06 -0.04 7.38 7.47 1l3gA19 PHE 70 HZ 0.03 0.05 0.02 -0.04 7.32 7.39 1l3gA19 GLY 71 H 0.13 0.28 -0.02 -0.55 8.43 8.27 1l3gA19 GLY 71 HA2 0.10 0.03 0.26 -0.51 4.01 3.88 1l3gA19 GLY 71 HA3 -0.08 0.22 0.51 -0.51 4.01 4.15 1l3gA19 LYS 72 H -0.09 0.14 -0.46 -0.55 8.42 7.46 1l3gA19 LYS 72 HA -0.17 0.46 0.30 -0.75 4.32 4.15 1l3gA19 LYS 72 HB2 -0.14 -0.04 0.01 -0.04 1.87 1.66 1l3gA19 LYS 72 HB3 -0.16 -0.09 -0.14 -0.04 1.79 1.36 1l3gA19 LYS 72 HG2 -0.22 0.06 -0.05 -0.04 1.46 1.21 1l3gA19 LYS 72 HG3 -0.24 0.01 -0.08 -0.04 1.46 1.11 1l3gA19 LYS 72 HD2 -0.36 0.14 -2.57 -0.04 1.69 -1.14 1l3gA19 LYS 72 HD3 -0.66 0.04 -0.27 -0.04 1.68 0.75 1l3gA19 LYS 72 HE2 -0.21 0.07 -0.12 -0.04 2.99 2.69 1l3gA19 LYS 72 HE3 -0.10 -0.66 -0.06 -0.04 2.99 2.13 1l3gA19 TYR 73 H -0.00 -0.11 -0.71 -0.55 8.29 6.91 1l3gA19 TYR 73 HA -0.07 0.19 0.52 -0.75 4.56 4.45 1l3gA19 TYR 73 HB2 -0.05 -0.13 -0.04 -0.04 3.06 2.80 1l3gA19 TYR 73 HB3 -0.04 0.02 -0.19 -0.04 2.98 2.74 1l3gA19 TYR 73 HD2 -0.05 0.07 0.03 -0.04 7.15 7.16 1l3gA19 TYR 73 HE2 -0.05 0.03 0.03 -0.04 6.85 6.83 1l3gA19 GLN 74 H -0.14 0.12 -0.19 -0.55 8.47 7.71 1l3gA19 GLN 74 HA 0.04 0.05 0.76 -0.75 4.36 4.46 1l3gA19 GLN 74 HB2 -0.81 0.08 0.14 -0.04 2.15 1.52 1l3gA19 GLN 74 HB3 0.05 -0.10 0.05 -0.04 2.02 1.98 1l3gA19 GLN 74 HG2 0.33 0.02 0.10 -0.04 2.40 2.80 1l3gA19 GLN 74 HG3 0.27 -0.16 0.39 -0.04 2.39 2.85 1l3gA19 GLN 74 HE21 0.15 0.07 -0.01 -0.04 6.97 7.14 1l3gA19 GLN 74 HE22 0.24 -0.03 -0.08 -0.04 7.69 7.77 1l3gA19 GLY 75 H -0.57 0.49 0.16 -0.55 8.43 7.96 1l3gA19 GLY 75 HA2 -0.30 0.17 0.51 -0.51 4.01 3.88 1l3gA19 GLY 75 HA3 -0.19 0.09 0.49 -0.51 4.01 3.89 1l3gA19 THR 76 H -0.11 0.28 0.22 -0.55 8.28 8.13 1l3gA19 THR 76 HA 0.17 0.55 0.68 -0.75 4.39 5.04 1l3gA19 THR 76 HB -0.02 -0.14 0.18 -0.04 4.32 4.31 1l3gA19 THR 76 HG23 -0.13 0.02 -0.10 -0.04 1.22 0.96 1l3gA19 TRP 77 H -0.22 0.46 -0.13 -0.55 7.97 7.54 1l3gA19 TRP 77 HA 0.20 0.05 0.04 -0.75 4.62 4.16 1l3gA19 TRP 77 HB2 0.32 -0.13 -0.31 -0.04 3.23 3.07 1l3gA19 TRP 77 HB3 0.23 0.07 -0.24 -0.04 3.23 3.25 1l3gA19 TRP 77 HD1 0.16 -0.37 0.32 -0.04 7.22 7.29 1l3gA19 TRP 77 HE1 0.01 -0.24 -0.21 -0.04 10.20 9.72 1l3gA19 TRP 77 HE3 0.18 0.12 -0.18 -0.04 7.59 7.66 1l3gA19 TRP 77 HZ2 -0.01 0.06 -0.14 -0.04 7.44 7.31 1l3gA19 TRP 77 HZ3 0.12 -0.02 -0.13 -0.04 7.13 7.06 1l3gA19 TRP 77 HH2 0.07 0.05 -0.11 -0.04 7.19 7.16 1l3gA19 VAL 78 H 0.46 0.21 0.56 -0.55 8.24 8.92 1l3gA19 VAL 78 HA 0.52 0.33 0.76 -0.75 4.13 4.98 1l3gA19 VAL 78 HB 0.14 -0.00 -0.07 -0.04 2.12 2.15 1l3gA19 VAL 78 HG13 0.23 0.04 -0.08 -0.04 0.97 1.12 1l3gA19 VAL 78 HG23 0.21 0.08 -0.00 -0.04 0.95 1.20 1l3gA19 PRO 79 HA -0.71 0.18 0.15 -0.51 4.44 3.56 1l3gA19 PRO 79 HB2 -0.29 -0.12 0.17 -0.04 2.28 2.00 1l3gA19 PRO 79 HB3 -0.71 0.19 0.12 -0.04 2.02 1.58 1l3gA19 PRO 79 HG2 -0.28 0.08 0.11 -0.04 2.03 1.91 1l3gA19 PRO 79 HG3 -1.14 0.11 0.10 -0.04 2.03 1.07 1l3gA19 PRO 79 HD2 0.03 0.11 0.17 -0.04 3.68 3.96 1l3gA19 PRO 79 HD3 0.27 0.27 0.17 -0.04 3.65 4.33 1l3gA19 LEU 80 H -0.13 1.66 0.61 -0.55 8.37 9.97 1l3gA19 LEU 80 HA 0.07 -0.19 0.42 -0.75 4.35 3.90 1l3gA19 LEU 80 HB2 0.04 -0.06 0.11 -0.04 1.64 1.69 1l3gA19 LEU 80 HB3 -0.08 0.12 0.35 -0.04 1.64 2.00 1l3gA19 LEU 80 HG -0.04 0.06 -0.02 -0.04 1.64 1.59 1l3gA19 LEU 80 HD13 -0.11 0.02 -0.75 -0.04 0.93 0.05 1l3gA19 LEU 80 HD23 0.04 -0.04 0.06 -0.04 0.89 0.92 1l3gA19 ASN 81 H -0.17 0.18 -0.40 -0.55 8.53 7.59 1l3gA19 ASN 81 HA -0.12 0.09 0.34 -0.75 4.76 4.32 1l3gA19 ASN 81 HB2 -0.13 0.04 0.02 -0.04 2.88 2.78 1l3gA19 ASN 81 HB3 -0.15 0.04 0.07 -0.04 2.79 2.72 1l3gA19 ASN 81 HD21 -0.16 0.04 -0.05 -0.04 7.03 6.82 1l3gA19 ASN 81 HD22 -0.26 -0.02 0.00 -0.04 7.74 7.43 1l3gA19 ILE 82 H -0.10 0.52 -0.36 -0.55 8.25 7.77 1l3gA19 ILE 82 HA -0.05 0.21 0.83 -0.75 4.18 4.42 1l3gA19 ILE 82 HB -0.05 0.05 0.02 -0.04 1.89 1.88 1l3gA19 ILE 82 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.37 1l3gA19 ILE 82 HG13 0.00 0.03 -0.41 -0.04 1.21 0.80 1l3gA19 ILE 82 HG23 -0.13 0.04 -0.00 -0.04 0.93 0.80 1l3gA19 ILE 82 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 1l3gA19 ALA 83 H -0.01 0.81 0.10 -0.55 8.40 8.76 1l3gA19 ALA 83 HA 0.05 0.06 0.35 -0.75 4.34 4.04 1l3gA19 ALA 83 HB3 0.11 -0.03 -0.14 -0.04 1.41 1.31 1l3gA19 LYS 84 H 0.10 0.40 0.05 -0.55 8.42 8.41 1l3gA19 LYS 84 HA 0.55 -0.08 0.37 -0.75 4.32 4.40 1l3gA19 LYS 84 HB2 -1.22 0.05 0.03 -0.04 1.87 0.68 1l3gA19 LYS 84 HB3 0.13 -0.04 0.12 -0.04 1.79 1.96 1l3gA19 LYS 84 HG2 -0.22 0.02 -0.04 -0.04 1.46 1.17 1l3gA19 LYS 84 HG3 -0.11 -0.19 -0.03 -0.04 1.46 1.09 1l3gA19 LYS 84 HD2 -0.20 0.02 -0.25 -0.04 1.69 1.21 1l3gA19 LYS 84 HD3 -0.37 -0.08 -0.59 -0.04 1.68 0.60 1l3gA19 LYS 84 HE2 -0.69 0.02 -0.09 -0.04 2.99 2.19 1l3gA19 LYS 84 HE3 -0.33 0.00 -0.08 -0.04 2.99 2.54 1l3gA19 GLN 85 H -0.04 0.16 -0.68 -0.55 8.47 7.37 1l3gA19 GLN 85 HA -0.07 0.07 0.30 -0.75 4.36 3.90 1l3gA19 GLN 85 HB2 -0.08 0.06 0.03 -0.04 2.15 2.12 1l3gA19 GLN 85 HB3 -0.04 0.04 0.02 -0.04 2.02 1.99 1l3gA19 GLN 85 HG2 -0.03 -0.01 -0.14 -0.04 2.40 2.18 1l3gA19 GLN 85 HG3 -0.06 -0.03 0.03 -0.04 2.39 2.30 1l3gA19 GLN 85 HE21 -0.07 0.15 0.11 -0.04 6.97 7.13 1l3gA19 GLN 85 HE22 -0.05 -0.07 0.03 -0.04 7.69 7.56 1l3gA19 LEU 86 H 0.03 0.29 -0.52 -0.55 8.37 7.61 1l3gA19 LEU 86 HA 0.03 0.09 0.56 -0.75 4.35 4.28 1l3gA19 LEU 86 HB2 0.02 0.32 0.19 -0.04 1.64 2.14 1l3gA19 LEU 86 HB3 0.03 -0.09 0.07 -0.04 1.64 1.62 1l3gA19 LEU 86 HG 0.03 -0.03 0.02 -0.04 1.64 1.63 1l3gA19 LEU 86 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 1l3gA19 LEU 86 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1l3gA19 ALA 87 H 0.08 0.54 0.04 -0.55 8.40 8.52 1l3gA19 ALA 87 HA 0.11 0.10 0.68 -0.75 4.34 4.47 1l3gA19 ALA 87 HB3 0.10 -0.02 0.09 -0.04 1.41 1.55 1l3gA19 GLU 88 H 0.31 0.16 0.11 -0.55 8.60 8.63 1l3gA19 GLU 88 HA 0.41 -0.07 0.26 -0.75 4.29 4.14 1l3gA19 GLU 88 HB2 -0.06 -0.04 0.06 -0.04 2.09 2.02 1l3gA19 GLU 88 HB3 0.06 0.15 0.30 -0.04 1.99 2.46 1l3gA19 GLU 88 HG2 -0.07 0.04 -0.09 -0.04 2.34 2.17 1l3gA19 GLU 88 HG3 -0.04 0.04 -0.84 -0.04 2.34 1.47 1l3gA19 LYS 89 H 0.07 -0.05 -1.50 -0.55 8.42 6.39 1l3gA19 LYS 89 HA -0.15 0.04 0.37 -0.75 4.32 3.83 1l3gA19 LYS 89 HB2 0.02 0.20 -0.07 -0.04 1.87 1.98 1l3gA19 LYS 89 HB3 0.04 -0.33 0.24 -0.04 1.79 1.70 1l3gA19 LYS 89 HG2 -0.13 -0.03 0.03 -0.04 1.46 1.28 1l3gA19 LYS 89 HG3 -0.05 0.11 0.04 -0.04 1.46 1.52 1l3gA19 LYS 89 HD2 0.01 -0.05 0.04 -0.04 1.69 1.63 1l3gA19 LYS 89 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.61 1l3gA19 LYS 89 HE2 0.02 -0.06 0.06 -0.04 2.99 2.97 1l3gA19 LYS 89 HE3 0.02 0.26 0.16 -0.04 2.99 3.38 1l3gA19 PHE 90 H 0.15 0.15 0.15 -0.55 8.34 8.24 1l3gA19 PHE 90 HA 0.08 0.18 0.80 -0.75 4.62 4.94 1l3gA19 PHE 90 HB2 0.02 -0.03 0.11 -0.04 3.15 3.20 1l3gA19 PHE 90 HB3 0.03 0.01 0.06 -0.04 3.06 3.13 1l3gA19 PHE 90 HD2 0.03 0.01 0.07 -0.04 7.28 7.34 1l3gA19 PHE 90 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.33 1l3gA19 PHE 90 HZ -0.02 -0.02 0.00 -0.04 7.32 7.24 1l3gA19 SER 91 H 0.19 0.20 0.09 -0.55 8.46 8.39 1l3gA19 SER 91 HA 0.11 0.09 0.48 -0.75 4.49 4.42 1l3gA19 SER 91 HB2 0.13 -0.50 0.36 -0.04 3.95 3.90 1l3gA19 SER 91 HB3 0.07 0.12 0.13 -0.04 3.93 4.21 1l3gA19 VAL 92 H 0.18 0.02 -0.09 -0.55 8.24 7.80 1l3gA19 VAL 92 HA 0.10 0.26 0.71 -0.75 4.13 4.45 1l3gA19 VAL 92 HB 0.28 -0.04 -0.04 -0.04 2.12 2.28 1l3gA19 VAL 92 HG13 0.33 -0.04 0.09 -0.04 0.97 1.31 1l3gA19 VAL 92 HG23 0.11 0.01 -0.49 -0.04 0.95 0.55 1l3gA19 TYR 93 H 0.29 0.28 -0.56 -0.55 8.29 7.75 1l3gA19 TYR 93 HA 0.21 -0.05 0.17 -0.75 4.56 4.13 1l3gA19 TYR 93 HB2 0.05 0.53 0.29 -0.04 3.06 3.89 1l3gA19 TYR 93 HB3 0.06 0.07 -0.26 -0.04 2.98 2.81 1l3gA19 TYR 93 HD2 0.06 0.04 -0.15 -0.04 7.15 7.05 1l3gA19 TYR 93 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.79 1l3gA19 ASP 94 H -1.32 0.14 -0.33 -0.55 8.40 6.33 1l3gA19 ASP 94 HA -1.16 0.03 0.27 -0.75 4.63 3.02 1l3gA19 ASP 94 HB2 -0.58 0.02 0.04 -0.04 2.71 2.16 1l3gA19 ASP 94 HB3 -0.40 -0.01 0.00 -0.04 2.70 2.26 1l3gA19 GLN 95 H -0.18 0.04 -0.26 -0.55 8.47 7.52 1l3gA19 GLN 95 HA -0.10 -0.01 0.39 -0.75 4.36 3.88 1l3gA19 GLN 95 HB2 0.02 0.02 0.17 -0.04 2.15 2.32 1l3gA19 GLN 95 HB3 -0.08 -0.09 0.06 -0.04 2.02 1.86 1l3gA19 GLN 95 HG2 0.24 -0.06 0.03 -0.04 2.40 2.56 1l3gA19 GLN 95 HG3 0.03 -0.00 0.05 -0.04 2.39 2.43 1l3gA19 GLN 95 HE21 0.06 0.12 0.09 -0.04 6.97 7.20 1l3gA19 GLN 95 HE22 0.02 0.00 0.06 -0.04 7.69 7.72 1l3gA19 LEU 96 H -0.23 0.58 -0.13 -0.55 8.37 8.04 1l3gA19 LEU 96 HA -0.51 0.14 0.49 -0.75 4.35 3.71 1l3gA19 LEU 96 HB2 -1.00 -0.05 0.09 -0.04 1.64 0.64 1l3gA19 LEU 96 HB3 -0.89 -0.16 0.01 -0.04 1.64 0.56 1l3gA19 LEU 96 HG -0.05 0.45 -0.21 -0.04 1.64 1.79 1l3gA19 LEU 96 HD13 0.22 -0.06 -0.26 -0.04 0.93 0.79 1l3gA19 LEU 96 HD23 -0.04 -0.14 -0.02 -0.04 0.89 0.65 1l3gA19 LYS 97 H -0.17 0.57 -0.93 -0.55 8.42 7.34 1l3gA19 LYS 97 HA 0.04 0.01 0.38 -0.75 4.32 3.99 1l3gA19 LYS 97 HB2 -0.08 -0.10 0.15 -0.04 1.87 1.80 1l3gA19 LYS 97 HB3 -0.10 0.24 0.30 -0.04 1.79 2.19 1l3gA19 LYS 97 HG2 -0.01 0.03 -0.47 -0.04 1.46 0.97 1l3gA19 LYS 97 HG3 0.01 -0.08 -0.07 -0.04 1.46 1.27 1l3gA19 LYS 97 HD2 -0.02 -0.04 0.08 -0.04 1.69 1.66 1l3gA19 LYS 97 HD3 -0.01 -0.08 0.02 -0.04 1.68 1.57 1l3gA19 LYS 97 HE2 -0.08 0.00 0.10 -0.04 2.99 2.97 1l3gA19 LYS 97 HE3 -0.08 0.17 0.18 -0.04 2.99 3.22 1l3gA19 PRO 98 HA 0.03 0.06 0.41 -0.51 4.44 4.43 1l3gA19 PRO 98 HB2 0.01 0.17 0.07 -0.04 2.28 2.49 1l3gA19 PRO 98 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1l3gA19 PRO 98 HG2 -0.07 0.14 0.37 -0.04 2.03 2.43 1l3gA19 PRO 98 HG3 -0.03 -0.03 0.23 -0.04 2.03 2.16 1l3gA19 PRO 98 HD2 -0.12 0.37 0.34 -0.04 3.68 4.23 1l3gA19 PRO 98 HD3 -0.05 0.08 0.26 -0.04 3.65 3.90 1l3gA19 LEU 99 H -0.14 0.41 -0.18 -0.55 8.37 7.91 1l3gA19 LEU 99 HA -0.10 -0.04 0.03 -0.75 4.35 3.48 1l3gA19 LEU 99 HB2 -0.42 -0.10 -0.13 -0.04 1.64 0.96 1l3gA19 LEU 99 HB3 -0.32 0.43 -0.10 -0.04 1.64 1.61 1l3gA19 LEU 99 HG -0.67 0.20 -0.07 -0.04 1.64 1.05 1l3gA19 LEU 99 HD13 -0.80 -0.04 -0.56 -0.04 0.93 -0.51 1l3gA19 LEU 99 HD23 -1.07 -0.03 -0.05 -0.04 0.89 -0.30 1l3gA19 PHE 100 H -0.06 0.37 -0.71 -0.55 8.34 7.39 1l3gA19 PHE 100 HA -0.13 -0.03 0.49 -0.75 4.62 4.20 1l3gA19 PHE 100 HB2 -0.06 0.59 0.19 -0.04 3.15 3.83 1l3gA19 PHE 100 HB3 -0.03 -0.05 -0.03 -0.04 3.06 2.91 1l3gA19 PHE 100 HD2 -0.06 0.12 -0.02 -0.04 7.28 7.28 1l3gA19 PHE 100 HE2 0.03 -0.11 -0.01 -0.04 7.38 7.25 1l3gA19 PHE 100 HZ 0.12 -0.19 -0.02 -0.04 7.32 7.20 1l3gA19 ASP 101 H 0.11 0.22 -0.21 -0.55 8.40 7.97 1l3gA19 ASP 101 HA 0.09 0.04 0.66 -0.75 4.63 4.66 1l3gA19 ASP 101 HB2 0.08 -0.01 0.26 -0.04 2.71 3.00 1l3gA19 ASP 101 HB3 0.08 -0.05 0.01 -0.04 2.70 2.71 1l3gA19 PHE 102 H 0.15 0.78 0.10 -0.55 8.34 8.82 1l3gA19 PHE 102 HA 0.01 -0.09 0.26 -0.75 4.62 4.05 1l3gA19 PHE 102 HB2 0.02 0.27 0.22 -0.04 3.15 3.62 1l3gA19 PHE 102 HB3 0.02 -0.11 0.23 -0.04 3.06 3.16 1l3gA19 PHE 102 HD2 0.03 -0.06 0.02 -0.04 7.28 7.23 1l3gA19 PHE 102 HE2 0.04 -0.05 -0.02 -0.04 7.38 7.30 1l3gA19 PHE 102 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 1l3gA19 THR 103 H 0.17 0.06 0.07 -0.55 8.28 8.03 1l3gA19 THR 103 HA -0.05 0.05 0.55 -0.75 4.39 4.19 1l3gA19 THR 103 HB -0.02 0.06 0.05 -0.04 4.32 4.37 1l3gA19 THR 103 HG23 0.05 -0.03 0.07 -0.04 1.22 1.26 1l3gA19 GLN 104 H -0.12 0.12 0.20 -0.55 8.47 8.12 1l3gA19 GLN 104 HA -0.33 0.12 0.58 -0.75 4.36 3.98 1l3gA19 GLN 104 HB2 -0.09 -0.03 0.06 -0.04 2.15 2.05 1l3gA19 GLN 104 HB3 -0.11 0.00 0.08 -0.04 2.02 1.95 1l3gA19 GLN 104 HG2 -0.16 -0.01 -0.02 -0.04 2.40 2.18 1l3gA19 GLN 104 HG3 -0.21 0.13 -0.13 -0.04 2.39 2.14 1l3gA19 GLN 104 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 1l3gA19 GLN 104 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1l3gA19 THR 105 H -0.12 0.14 0.17 -0.55 8.28 7.92 1l3gA19 THR 105 HA -0.05 0.11 0.57 -0.75 4.39 4.27 1l3gA19 THR 105 HB -0.07 0.04 0.17 -0.04 4.32 4.42 1l3gA19 THR 105 HG23 -0.04 -0.06 -0.03 -0.04 1.22 1.05 1l3gA19 ASP 106 H -0.02 0.19 0.13 -0.55 8.40 8.15 1l3gA19 ASP 106 HA -0.02 0.09 0.28 -0.75 4.63 4.23 1l3gA19 ASP 106 HB2 -0.01 0.02 0.19 -0.04 2.71 2.87 1l3gA19 ASP 106 HB3 -0.01 0.04 0.15 -0.04 2.70 2.84 1l3gA19 GLY 107 H -0.03 0.98 -1.12 -0.55 8.43 7.71 1l3gA19 GLY 107 HA2 -0.02 0.00 0.33 -0.51 4.01 3.81 1l3gA19 GLY 107 HA3 -0.01 0.12 0.70 -0.51 4.01 4.31 1l3gA19 SER 108 H -0.01 -0.06 -0.66 -0.55 8.46 7.17 1l3gA19 SER 108 HA -0.01 0.14 0.54 -0.75 4.49 4.41 1l3gA19 SER 108 HB2 -0.01 -0.03 -0.09 -0.04 3.95 3.78 1l3gA19 SER 108 HB3 -0.01 0.08 -0.16 -0.04 3.93 3.80 1l3gA19 ALA 109 H -0.00 0.10 0.09 -0.55 8.40 8.04 1l3gA19 ALA 109 HA -0.01 0.06 0.42 -0.75 4.34 4.06 1l3gA19 ALA 109 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1l3gA19 SER 110 H -0.02 0.19 0.17 -0.55 8.46 8.26 1l3gA19 SER 110 HA -0.00 0.19 0.86 -0.75 4.49 4.79 1l3gA19 SER 110 HB2 -0.03 -0.05 -0.09 -0.04 3.95 3.74 1l3gA19 SER 110 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.97 1l3gA19 PRO 111 HA -0.00 0.09 0.41 -0.51 4.44 4.42 1l3gA19 PRO 111 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1l3gA19 PRO 111 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1l3gA19 PRO 111 HG2 0.03 -0.00 0.13 -0.04 2.03 2.14 1l3gA19 PRO 111 HG3 0.02 0.01 0.07 -0.04 2.03 2.10 1l3gA19 PRO 111 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1l3gA19 PRO 111 HD3 0.01 0.19 0.05 -0.04 3.65 3.86 1l3gA19 PRO 112 HA -0.14 0.08 0.53 -0.51 4.44 4.40 1l3gA19 PRO 112 HB2 0.06 0.05 -0.08 -0.04 2.28 2.26 1l3gA19 PRO 112 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 1l3gA19 PRO 112 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 1l3gA19 PRO 112 HG3 0.03 -0.00 0.12 -0.04 2.03 2.14 1l3gA19 PRO 112 HD2 -0.00 -0.01 0.25 -0.04 3.68 3.88 1l3gA19 PRO 112 HD3 -0.01 0.61 0.54 -0.04 3.65 4.75 1l3gA19 PRO 113 HA -0.03 0.12 0.45 -0.51 4.44 4.47 1l3gA19 PRO 113 HB2 0.01 -0.37 0.31 -0.04 2.28 2.19 1l3gA19 PRO 113 HB3 0.05 0.11 0.21 -0.04 2.02 2.35 1l3gA19 PRO 113 HG2 -0.28 -0.24 0.39 -0.04 2.03 1.86 1l3gA19 PRO 113 HG3 -1.75 0.11 0.34 -0.04 2.03 0.70 1l3gA19 PRO 113 HD2 -0.33 0.15 0.29 -0.04 3.68 3.75 1l3gA19 PRO 113 HD3 -0.63 0.24 0.33 -0.04 3.65 3.55 1l3gA19 ALA 114 H -0.04 -0.04 0.07 -0.55 8.40 7.84 1l3gA19 ALA 114 HA -0.12 -0.08 0.31 -0.75 4.34 3.69 1l3gA19 ALA 114 HB3 0.13 -0.00 -0.07 -0.04 1.41 1.43 1l3gA19 PRO 115 HA -0.04 0.12 0.39 -0.51 4.44 4.40 1l3gA19 PRO 115 HB2 -0.08 0.11 -0.03 -0.04 2.28 2.24 1l3gA19 PRO 115 HB3 -0.08 -0.01 0.10 -0.04 2.02 1.99 1l3gA19 PRO 115 HG2 -0.12 0.04 -0.04 -0.04 2.03 1.86 1l3gA19 PRO 115 HG3 -0.17 -0.04 0.01 -0.04 2.03 1.79 1l3gA19 PRO 115 HD2 -0.29 0.02 0.13 -0.04 3.68 3.50 1l3gA19 PRO 115 HD3 -0.20 0.08 0.06 -0.04 3.65 3.55 1l3gA19 LYS 116 H -0.02 0.04 0.11 -0.55 8.42 8.00 1l3gA19 LYS 116 HA -0.00 0.05 0.36 -0.75 4.32 3.98 1l3gA19 LYS 116 HB2 0.00 -0.05 0.15 -0.04 1.87 1.93 1l3gA19 LYS 116 HB3 0.05 0.01 -0.08 -0.04 1.79 1.73 1l3gA19 LYS 116 HG2 -0.02 0.03 0.06 -0.04 1.46 1.48 1l3gA19 LYS 116 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.45 1l3gA19 LYS 116 HD2 0.11 -0.05 -0.03 -0.04 1.69 1.67 1l3gA19 LYS 116 HD3 0.07 0.07 -0.05 -0.04 1.68 1.72 1l3gA19 LYS 116 HE2 -0.05 0.01 0.00 -0.04 2.99 2.92 1l3gA19 LYS 116 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.86 1l3gA19 HIS 117 H 0.01 0.10 0.13 -0.55 8.41 8.10 1l3gA19 HIS 117 HA -0.25 0.00 0.41 -0.75 4.63 4.03 1l3gA19 HIS 117 HB2 0.05 -0.00 0.05 -0.04 3.26 3.33 1l3gA19 HIS 117 HB3 0.02 0.01 0.13 -0.04 3.20 3.32 1l3gA19 HIS 117 HD2 0.09 0.01 0.01 -0.04 6.97 7.03 1l3gA19 HIS 117 HE1 0.27 -0.14 -0.13 -0.04 7.75 7.71 1l3gA19 HIS 118 H -0.97 0.07 0.14 -0.55 8.41 7.10 1l3gA19 HIS 118 HA -0.48 -0.00 0.29 -0.75 4.63 3.69 1l3gA19 HIS 118 HB2 -0.05 -0.02 -0.10 -0.04 3.26 3.06 1l3gA19 HIS 118 HB3 -0.08 0.02 0.07 -0.04 3.20 3.16 1l3gA19 HIS 118 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 1l3gA19 HIS 118 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 1l3gA19 HIS 119 H -0.85 0.09 0.08 -0.55 8.41 7.20 1l3gA19 HIS 119 HA 0.38 0.15 0.78 -0.75 4.63 5.19 1l3gA19 HIS 119 HB2 0.07 -0.02 0.15 -0.04 3.26 3.42 1l3gA19 HIS 119 HB3 0.13 0.02 0.07 -0.04 3.20 3.37 1l3gA19 HIS 119 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 1l3gA19 HIS 119 HE1 -0.22 -0.07 -0.18 -0.04 7.75 7.23 1l3gA19 ALA 120 H 0.09 0.21 0.01 -0.55 8.40 8.16 1l3gA19 ALA 120 HA 0.02 -0.03 0.28 -0.75 4.34 3.85 1l3gA19 ALA 120 HB3 -0.01 0.01 0.00 -0.04 1.41 1.38 1l3gA19 SER 121 H 0.02 0.07 0.13 -0.55 8.46 8.14 1l3gA19 SER 121 HA 0.05 0.10 0.64 -0.75 4.49 4.53 1l3gA19 SER 121 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 1l3gA19 SER 121 HB3 0.04 0.02 0.13 -0.04 3.93 4.08 1l3gA19 LYS 122 H 0.03 0.19 0.14 -0.55 8.42 8.23 1l3gA19 LYS 122 HA 0.01 0.02 0.29 -0.75 4.32 3.89 1l3gA19 LYS 122 HB2 0.02 0.05 0.10 -0.04 1.87 2.01 1l3gA19 LYS 122 HB3 0.01 -0.01 -0.12 -0.04 1.79 1.63 1l3gA19 LYS 122 HG2 0.00 0.03 -0.01 -0.04 1.46 1.45 1l3gA19 LYS 122 HG3 0.00 -0.01 0.04 -0.04 1.46 1.46 1l3gA19 LYS 122 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 1l3gA19 LYS 122 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1l3gA19 LYS 122 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 1l3gA19 LYS 122 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1l3gA19 VAL 123 H 0.00 0.12 0.10 -0.55 8.24 7.92 1l3gA19 VAL 123 HA 0.00 0.12 0.69 -0.75 4.13 4.20 1l3gA19 VAL 123 HB -0.00 0.00 0.19 -0.04 2.12 2.27 1l3gA19 VAL 123 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.92 1l3gA19 VAL 123 HG23 -0.00 0.01 0.04 -0.04 0.95 0.97 1l3gA19 ASP 124 H 0.00 0.23 0.03 -0.55 8.40 8.12 1l3gA19 ASP 124 HA 0.00 0.15 0.35 -0.75 4.63 4.37 1l3gA19 ASP 124 HB2 0.01 0.04 0.07 -0.04 2.71 2.78 1l3gA19 ASP 124 HB3 0.00 0.01 0.06 -0.04 2.70 2.73