============================================================================= 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 2.237 -3.120 4.184 -99.200 -91.000 TYR 9 0.840 2.164 -5.386 -9.051 -99.200 -91.000 TYR 15 0.840 -5.269 3.203 -3.332 -99.200 -91.000 PHE 17 1.000 -7.829 -2.785 5.795 -99.200 -91.000 HIS 19 0.900 -12.241 -6.218 7.031 -99.200 -91.000 TRP 32 1.040 -9.970 3.415 -8.450 -99.200 -91.000 TRP6 32 1.020 -11.397 4.576 -9.986 -99.200 -91.000 HIS 37 0.900 -12.090 -2.584 2.324 -99.200 -91.000 PHE 44 1.000 -21.461 -12.956 5.423 -99.200 -91.000 HIS 62 0.900 -16.782 -3.620 -10.966 -99.200 -91.000 PHE 69 1.000 -0.734 -7.007 -14.310 -99.200 -91.000 TYR 72 0.840 -3.149 -10.022 -2.300 -99.200 -91.000 TRP 76 1.040 -10.201 -3.007 -8.117 -99.200 -91.000 TRP6 76 1.020 -9.438 -2.122 -10.209 -99.200 -91.000 PHE 89 1.000 -23.942 -1.442 11.645 -99.200 -91.000 TYR 92 0.840 -17.228 2.271 12.840 -99.200 -91.000 PHE 99 1.000 -13.035 5.521 6.550 -99.200 -91.000 PHE 101 1.000 -2.271 3.886 3.323 -99.200 -91.000 HIS 116 0.900 11.719 -4.429 2.759 -99.200 -91.000 HIS 117 0.900 17.521 -1.753 6.525 -99.200 -91.000 HIS 118 0.900 20.641 -3.789 -1.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3gA16 SER 2 H 0.00 -0.07 0.18 -0.55 8.46 8.03 1l3gA16 SER 2 HA -0.15 -0.02 0.18 -0.75 4.49 3.75 1l3gA16 SER 2 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.91 1l3gA16 SER 2 HB3 -0.04 0.03 -0.05 -0.04 3.93 3.82 1l3gA16 ASN 3 H -0.04 -0.06 0.14 -0.55 8.53 8.03 1l3gA16 ASN 3 HA -0.08 0.23 0.69 -0.75 4.76 4.84 1l3gA16 ASN 3 HB2 -0.09 0.01 0.03 -0.04 2.88 2.79 1l3gA16 ASN 3 HB3 -0.04 0.08 0.16 -0.04 2.79 2.95 1l3gA16 ASN 3 HD21 -0.01 0.08 0.02 -0.04 7.03 7.08 1l3gA16 ASN 3 HD22 -0.01 0.00 0.03 -0.04 7.74 7.73 1l3gA16 GLN 4 H -0.05 -0.09 -0.11 -0.55 8.47 7.67 1l3gA16 GLN 4 HA -0.26 0.07 0.41 -0.75 4.36 3.82 1l3gA16 GLN 4 HB2 0.19 -0.01 0.01 -0.04 2.15 2.29 1l3gA16 GLN 4 HB3 0.05 -0.01 0.05 -0.04 2.02 2.08 1l3gA16 GLN 4 HG2 -0.04 0.04 0.01 -0.04 2.40 2.37 1l3gA16 GLN 4 HG3 0.01 -0.07 0.04 -0.04 2.39 2.33 1l3gA16 GLN 4 HE21 0.05 -0.03 0.01 -0.04 6.97 6.96 1l3gA16 GLN 4 HE22 -0.03 0.05 0.00 -0.04 7.69 7.67 1l3gA16 ILE 5 H -0.10 0.11 0.01 -0.55 8.25 7.72 1l3gA16 ILE 5 HA -0.14 0.48 1.19 -0.75 4.18 4.95 1l3gA16 ILE 5 HB -0.10 -0.06 -0.13 -0.04 1.89 1.55 1l3gA16 ILE 5 HG12 -0.73 0.15 -0.17 -0.04 1.49 0.70 1l3gA16 ILE 5 HG13 -0.36 -0.07 -0.15 -0.04 1.21 0.59 1l3gA16 ILE 5 HG23 -0.15 -0.00 -0.11 -0.04 0.93 0.62 1l3gA16 ILE 5 HD13 -3.57 0.01 -0.05 -0.04 0.88 -2.77 1l3gA16 TYR 6 H 0.30 0.23 0.08 -0.55 8.29 8.35 1l3gA16 TYR 6 HA 0.00 0.07 0.35 -0.75 4.56 4.23 1l3gA16 TYR 6 HB2 0.01 -0.01 0.07 -0.04 3.06 3.09 1l3gA16 TYR 6 HB3 0.04 0.02 0.06 -0.04 2.98 3.05 1l3gA16 TYR 6 HD2 -0.00 -0.03 -0.07 -0.04 7.15 7.01 1l3gA16 TYR 6 HE2 0.01 -0.02 0.00 -0.04 6.85 6.79 1l3gA16 SER 7 H 0.09 0.13 0.11 -0.55 8.46 8.24 1l3gA16 SER 7 HA 0.12 0.23 1.10 -0.75 4.49 5.18 1l3gA16 SER 7 HB2 0.08 -0.03 0.12 -0.04 3.95 4.08 1l3gA16 SER 7 HB3 0.08 0.02 0.06 -0.04 3.93 4.04 1l3gA16 ALA 8 H 0.13 0.91 0.44 -0.55 8.40 9.33 1l3gA16 ALA 8 HA 0.04 0.13 0.76 -0.75 4.34 4.51 1l3gA16 ALA 8 HB3 0.18 0.01 -0.15 -0.04 1.41 1.41 1l3gA16 ARG 9 H -0.24 0.22 0.12 -0.55 8.46 8.01 1l3gA16 ARG 9 HA -0.10 0.07 0.99 -0.75 4.34 4.54 1l3gA16 ARG 9 HB2 -0.10 0.04 -0.02 -0.04 1.90 1.78 1l3gA16 ARG 9 HB3 -0.15 -0.00 0.05 -0.04 1.80 1.65 1l3gA16 ARG 9 HG2 -0.25 0.01 0.05 -0.04 1.67 1.44 1l3gA16 ARG 9 HG3 -0.37 -0.01 -0.26 -0.04 1.67 0.99 1l3gA16 ARG 9 HD2 -0.10 0.05 -0.08 -0.04 3.22 3.04 1l3gA16 ARG 9 HD3 -0.14 -0.03 -0.16 -0.04 3.22 2.85 1l3gA16 TYR 10 H -0.10 0.61 0.16 -0.55 8.29 8.40 1l3gA16 TYR 10 HA -0.35 0.15 0.75 -0.75 4.56 4.36 1l3gA16 TYR 10 HB2 -0.24 -0.02 -0.13 -0.04 3.06 2.64 1l3gA16 TYR 10 HB3 -0.53 -0.05 -0.00 -0.04 2.98 2.36 1l3gA16 TYR 10 HD2 -0.23 -0.08 -0.09 -0.04 7.15 6.71 1l3gA16 TYR 10 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.77 1l3gA16 SER 11 H -1.03 0.17 0.13 -0.55 8.46 7.18 1l3gA16 SER 11 HA -0.35 0.06 0.34 -0.75 4.49 3.79 1l3gA16 SER 11 HB2 0.07 0.04 0.11 -0.04 3.95 4.13 1l3gA16 SER 11 HB3 -0.23 -0.12 -0.51 -0.04 3.93 3.02 1l3gA16 GLY 12 H -0.19 0.04 -0.36 -0.55 8.43 7.37 1l3gA16 GLY 12 HA2 -0.06 -0.01 0.24 -0.51 4.01 3.67 1l3gA16 GLY 12 HA3 -0.03 0.10 0.40 -0.51 4.01 3.98 1l3gA16 VAL 13 H -0.10 0.39 -0.99 -0.55 8.24 6.99 1l3gA16 VAL 13 HA -0.00 0.13 0.90 -0.75 4.13 4.41 1l3gA16 VAL 13 HB -0.05 -0.03 0.03 -0.04 2.12 2.03 1l3gA16 VAL 13 HG13 0.10 -0.03 0.09 -0.04 0.97 1.09 1l3gA16 VAL 13 HG23 0.01 -0.05 -0.21 -0.04 0.95 0.65 1l3gA16 ASP 14 H 0.02 0.13 0.20 -0.55 8.40 8.21 1l3gA16 ASP 14 HA -0.04 -0.07 0.95 -0.75 4.63 4.71 1l3gA16 ASP 14 HB2 0.11 0.09 0.08 -0.04 2.71 2.95 1l3gA16 ASP 14 HB3 0.00 -0.00 0.10 -0.04 2.70 2.76 1l3gA16 VAL 15 H 0.06 1.13 0.59 -0.55 8.24 9.46 1l3gA16 VAL 15 HA -0.29 -0.09 0.90 -0.75 4.13 3.89 1l3gA16 VAL 15 HB -0.45 -0.24 -0.35 -0.04 2.12 1.04 1l3gA16 VAL 15 HG13 -0.13 -0.12 -0.27 -0.04 0.97 0.42 1l3gA16 VAL 15 HG23 -0.20 -0.18 -0.14 -0.04 0.95 0.38 1l3gA16 TYR 16 H -0.62 0.09 0.42 -0.55 8.29 7.63 1l3gA16 TYR 16 HA -0.06 0.25 1.10 -0.75 4.56 5.10 1l3gA16 TYR 16 HB2 -0.06 -0.05 -0.05 -0.04 3.06 2.85 1l3gA16 TYR 16 HB3 -0.24 0.17 -0.01 -0.04 2.98 2.86 1l3gA16 TYR 16 HD2 0.02 0.06 -1.01 -0.04 7.15 6.17 1l3gA16 TYR 16 HE2 0.04 -0.01 -0.31 -0.04 6.85 6.52 1l3gA16 GLU 17 H 0.07 1.44 0.20 -0.55 8.60 9.76 1l3gA16 GLU 17 HA 0.10 0.39 0.82 -0.75 4.29 4.84 1l3gA16 GLU 17 HB2 0.11 -0.03 -0.17 -0.04 2.09 1.96 1l3gA16 GLU 17 HB3 0.17 -0.08 -0.25 -0.04 1.99 1.79 1l3gA16 GLU 17 HG2 0.14 0.76 -0.04 -0.04 2.34 3.17 1l3gA16 GLU 17 HG3 0.23 -0.07 -0.14 -0.04 2.34 2.32 1l3gA16 PHE 18 H 0.14 0.20 0.35 -0.55 8.34 8.48 1l3gA16 PHE 18 HA -0.05 0.49 1.05 -0.75 4.62 5.36 1l3gA16 PHE 18 HB2 -0.13 0.02 -0.18 -0.04 3.15 2.82 1l3gA16 PHE 18 HB3 -0.18 -0.14 0.06 -0.04 3.06 2.77 1l3gA16 PHE 18 HD2 -0.09 0.06 -0.59 -0.04 7.28 6.61 1l3gA16 PHE 18 HE2 -0.07 0.07 0.17 -0.04 7.38 7.50 1l3gA16 PHE 18 HZ -0.15 0.54 0.21 -0.04 7.32 7.87 1l3gA16 ILE 19 H 0.07 0.44 0.18 -0.55 8.25 8.39 1l3gA16 ILE 19 HA 0.11 0.35 1.04 -0.75 4.18 4.93 1l3gA16 ILE 19 HB 0.04 0.05 0.34 -0.04 1.89 2.28 1l3gA16 ILE 19 HG12 -0.08 0.16 0.16 -0.04 1.49 1.69 1l3gA16 ILE 19 HG13 -0.07 -0.20 0.02 -0.04 1.21 0.92 1l3gA16 ILE 19 HG23 0.03 -0.03 -0.07 -0.04 0.93 0.81 1l3gA16 ILE 19 HD13 -0.07 -0.09 -0.47 -0.04 0.88 0.21 1l3gA16 HIS 20 H 0.15 1.00 0.36 -0.55 8.41 9.38 1l3gA16 HIS 20 HA 0.13 0.20 0.70 -0.75 4.63 4.90 1l3gA16 HIS 20 HB2 -0.40 0.09 -0.44 -0.04 3.26 2.47 1l3gA16 HIS 20 HB3 -0.05 -0.19 0.02 -0.04 3.20 2.93 1l3gA16 HIS 20 HD2 -0.11 -0.02 -0.12 -0.04 6.97 6.67 1l3gA16 HIS 20 HE1 0.05 0.08 0.11 -0.04 7.75 7.95 1l3gA16 SER 21 H -0.16 0.18 0.15 -0.55 8.46 8.08 1l3gA16 SER 21 HA 0.13 0.13 0.48 -0.75 4.49 4.47 1l3gA16 SER 21 HB2 -0.12 -0.07 -0.12 -0.04 3.95 3.59 1l3gA16 SER 21 HB3 0.03 0.07 0.12 -0.04 3.93 4.10 1l3gA16 THR 22 H 0.00 0.04 -0.29 -0.55 8.28 7.48 1l3gA16 THR 22 HA 0.02 0.17 0.59 -0.75 4.39 4.42 1l3gA16 THR 22 HB -0.00 -0.11 -0.18 -0.04 4.32 3.99 1l3gA16 THR 22 HG23 0.03 0.01 -0.27 -0.04 1.22 0.94 1l3gA16 GLY 23 H 0.05 0.32 -0.86 -0.55 8.43 7.40 1l3gA16 GLY 23 HA2 -0.00 0.09 0.30 -0.51 4.01 3.88 1l3gA16 GLY 23 HA3 -0.08 0.12 0.74 -0.51 4.01 4.28 1l3gA16 SER 24 H -0.31 0.20 0.18 -0.55 8.46 7.98 1l3gA16 SER 24 HA 0.02 0.38 0.58 -0.75 4.49 4.72 1l3gA16 SER 24 HB2 -0.42 -0.03 -0.08 -0.04 3.95 3.38 1l3gA16 SER 24 HB3 -0.75 -0.07 -0.10 -0.04 3.93 2.97 1l3gA16 ILE 25 H 0.11 0.28 0.48 -0.55 8.25 8.57 1l3gA16 ILE 25 HA 0.08 0.29 0.88 -0.75 4.18 4.69 1l3gA16 ILE 25 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 1l3gA16 ILE 25 HG12 0.04 -0.07 -0.30 -0.04 1.49 1.11 1l3gA16 ILE 25 HG13 0.02 0.84 0.05 -0.04 1.21 2.09 1l3gA16 ILE 25 HG23 0.33 -0.08 0.05 -0.04 0.93 1.19 1l3gA16 ILE 25 HD13 -1.34 -0.02 -0.19 -0.04 0.88 -0.71 1l3gA16 MET 26 H 0.09 0.14 -0.21 -0.55 8.47 7.95 1l3gA16 MET 26 HA 0.00 0.90 1.03 -0.75 4.52 5.70 1l3gA16 MET 26 HB2 -0.00 -0.24 0.03 -0.04 2.15 1.89 1l3gA16 MET 26 HB3 -0.18 0.04 -0.11 -0.04 2.03 1.73 1l3gA16 MET 26 HG2 0.12 0.16 -0.29 -0.04 2.63 2.58 1l3gA16 MET 26 HG3 0.30 -0.00 -0.35 -0.04 2.56 2.47 1l3gA16 MET 26 HE3 0.05 0.05 -0.16 -0.04 2.10 1.99 1l3gA16 LYS 27 H -0.23 0.50 0.48 -0.55 8.42 8.62 1l3gA16 LYS 27 HA -0.20 0.03 0.80 -0.75 4.32 4.20 1l3gA16 LYS 27 HB2 -1.55 -0.06 -0.04 -0.04 1.87 0.19 1l3gA16 LYS 27 HB3 -0.06 0.06 0.38 -0.04 1.79 2.12 1l3gA16 LYS 27 HG2 -0.22 -0.35 0.42 -0.04 1.46 1.27 1l3gA16 LYS 27 HG3 0.59 0.10 -0.07 -0.04 1.46 2.03 1l3gA16 LYS 27 HD2 0.03 -0.29 -0.61 -0.04 1.69 0.79 1l3gA16 LYS 27 HD3 0.06 0.92 -0.15 -0.04 1.68 2.47 1l3gA16 LYS 27 HE2 0.16 0.05 -0.30 -0.04 2.99 2.86 1l3gA16 LYS 27 HE3 0.23 0.04 -0.18 -0.04 2.99 3.03 1l3gA16 ARG 28 H 0.19 0.11 0.11 -0.55 8.46 8.31 1l3gA16 ARG 28 HA -0.25 0.32 0.77 -0.75 4.34 4.43 1l3gA16 ARG 28 HB2 -0.49 0.01 0.01 -0.04 1.90 1.40 1l3gA16 ARG 28 HB3 0.21 -0.15 0.03 -0.04 1.80 1.85 1l3gA16 ARG 28 HG2 0.17 -0.08 -0.00 -0.04 1.67 1.72 1l3gA16 ARG 28 HG3 -0.06 0.14 0.06 -0.04 1.67 1.77 1l3gA16 ARG 28 HD2 0.25 0.01 -0.05 -0.04 3.22 3.39 1l3gA16 ARG 28 HD3 -0.20 0.09 -0.05 -0.04 3.22 3.02 1l3gA16 LYS 29 H 0.13 1.29 0.43 -0.55 8.42 9.72 1l3gA16 LYS 29 HA 0.52 0.08 0.37 -0.75 4.32 4.54 1l3gA16 LYS 29 HB2 0.16 -0.09 0.24 -0.04 1.87 2.13 1l3gA16 LYS 29 HB3 0.15 0.07 0.01 -0.04 1.79 1.99 1l3gA16 LYS 29 HG2 0.38 -0.02 -0.49 -0.04 1.46 1.28 1l3gA16 LYS 29 HG3 0.14 -0.01 -0.01 -0.04 1.46 1.54 1l3gA16 LYS 29 HD2 0.29 -0.02 0.01 -0.04 1.69 1.93 1l3gA16 LYS 29 HD3 0.11 0.01 -0.13 -0.04 1.68 1.63 1l3gA16 LYS 29 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1l3gA16 LYS 29 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 1l3gA16 LYS 30 H 0.37 0.06 -0.12 -0.55 8.42 8.17 1l3gA16 LYS 30 HA 0.23 0.08 0.35 -0.75 4.32 4.22 1l3gA16 LYS 30 HB2 0.80 -0.12 0.07 -0.04 1.87 2.58 1l3gA16 LYS 30 HB3 0.79 0.07 -0.00 -0.04 1.79 2.61 1l3gA16 LYS 30 HG2 0.20 -0.02 0.09 -0.04 1.46 1.69 1l3gA16 LYS 30 HG3 0.20 0.02 0.04 -0.04 1.46 1.68 1l3gA16 LYS 30 HD2 0.27 0.01 -0.00 -0.04 1.69 1.92 1l3gA16 LYS 30 HD3 0.18 0.03 0.03 -0.04 1.68 1.88 1l3gA16 LYS 30 HE2 0.10 0.01 0.01 -0.04 2.99 3.06 1l3gA16 LYS 30 HE3 0.10 0.02 0.01 -0.04 2.99 3.08 1l3gA16 ASP 31 H 0.70 0.02 -0.22 -0.55 8.40 8.36 1l3gA16 ASP 31 HA -0.64 0.27 0.81 -0.75 4.63 4.33 1l3gA16 ASP 31 HB2 -2.03 0.01 -0.07 -0.04 2.71 0.58 1l3gA16 ASP 31 HB3 -8.64 -0.05 -0.03 -0.04 2.70 -6.07 1l3gA16 ASP 32 H -0.23 0.26 -0.52 -0.55 8.40 7.37 1l3gA16 ASP 32 HA 0.47 0.11 0.28 -0.75 4.63 4.74 1l3gA16 ASP 32 HB2 -0.17 0.00 -0.54 -0.04 2.71 1.97 1l3gA16 ASP 32 HB3 -0.01 -0.15 0.23 -0.04 2.70 2.74 1l3gA16 TRP 33 H -0.00 0.14 -0.12 -0.55 7.97 7.44 1l3gA16 TRP 33 HA 0.13 0.30 0.23 -0.75 4.62 4.53 1l3gA16 TRP 33 HB2 0.39 -0.13 -0.34 -0.04 3.23 3.11 1l3gA16 TRP 33 HB3 0.17 0.14 -0.57 -0.04 3.23 2.93 1l3gA16 TRP 33 HD1 -0.04 -0.17 0.26 -0.04 7.22 7.23 1l3gA16 TRP 33 HE1 0.10 -0.05 -0.22 -0.04 10.20 9.98 1l3gA16 TRP 33 HE3 0.07 0.15 -0.09 -0.04 7.59 7.68 1l3gA16 TRP 33 HZ2 0.09 -0.01 -0.10 -0.04 7.44 7.38 1l3gA16 TRP 33 HZ3 0.03 0.03 0.01 -0.04 7.13 7.15 1l3gA16 TRP 33 HH2 0.05 0.05 -0.05 -0.04 7.19 7.20 1l3gA16 VAL 34 H 0.34 0.46 0.43 -0.55 8.24 8.92 1l3gA16 VAL 34 HA 0.21 0.21 0.75 -0.75 4.13 4.54 1l3gA16 VAL 34 HB 0.26 0.12 -0.18 -0.04 2.12 2.28 1l3gA16 VAL 34 HG13 0.20 -0.01 -0.34 -0.04 0.97 0.78 1l3gA16 VAL 34 HG23 0.37 0.02 -0.16 -0.04 0.95 1.14 1l3gA16 ASN 35 H 0.26 0.18 -0.10 -0.55 8.53 8.32 1l3gA16 ASN 35 HA 0.36 0.10 -0.55 -0.75 4.76 3.92 1l3gA16 ASN 35 HB2 0.24 -0.13 0.27 -0.04 2.88 3.22 1l3gA16 ASN 35 HB3 0.22 -0.10 0.29 -0.04 2.79 3.16 1l3gA16 ASN 35 HD21 0.12 0.07 0.22 -0.04 7.03 7.40 1l3gA16 ASN 35 HD22 0.10 -0.03 0.12 -0.04 7.74 7.88 1l3gA16 ALA 36 H 0.13 1.53 0.77 -0.55 8.40 10.29 1l3gA16 ALA 36 HA -0.04 -0.02 0.28 -0.75 4.34 3.81 1l3gA16 ALA 36 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1l3gA16 THR 37 H 0.05 0.14 -0.86 -0.55 8.28 7.06 1l3gA16 THR 37 HA -0.05 -0.06 0.45 -0.75 4.39 3.98 1l3gA16 THR 37 HB 0.05 0.08 0.13 -0.04 4.32 4.55 1l3gA16 THR 37 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 1l3gA16 HIS 38 H 0.07 0.43 0.03 -0.55 8.41 8.40 1l3gA16 HIS 38 HA -0.21 -0.09 0.26 -0.75 4.63 3.84 1l3gA16 HIS 38 HB2 -0.13 0.04 -0.08 -0.04 3.26 3.05 1l3gA16 HIS 38 HB3 -0.04 0.05 0.09 -0.04 3.20 3.26 1l3gA16 HIS 38 HD2 -0.01 -0.04 -0.35 -0.04 6.97 6.53 1l3gA16 HIS 38 HE1 0.08 0.01 -0.24 -0.04 7.75 7.56 1l3gA16 ILE 39 H -0.45 0.19 -0.78 -0.55 8.25 6.67 1l3gA16 ILE 39 HA -0.37 0.05 0.46 -0.75 4.18 3.57 1l3gA16 ILE 39 HB -0.33 -0.01 -0.02 -0.04 1.89 1.49 1l3gA16 ILE 39 HG12 -0.10 0.01 -0.19 -0.04 1.49 1.17 1l3gA16 ILE 39 HG13 -0.49 -0.01 -0.20 -0.04 1.21 0.46 1l3gA16 ILE 39 HG23 -0.08 0.00 -0.24 -0.04 0.93 0.57 1l3gA16 ILE 39 HD13 -0.74 0.00 -0.33 -0.04 0.88 -0.23 1l3gA16 LEU 40 H -0.17 1.35 0.26 -0.55 8.37 9.27 1l3gA16 LEU 40 HA -0.12 0.15 0.60 -0.75 4.35 4.23 1l3gA16 LEU 40 HB2 -0.09 0.25 0.13 -0.04 1.64 1.89 1l3gA16 LEU 40 HB3 -0.10 -0.07 -0.08 -0.04 1.64 1.35 1l3gA16 LEU 40 HG -0.07 -0.04 -0.14 -0.04 1.64 1.36 1l3gA16 LEU 40 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.78 1l3gA16 LEU 40 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 1l3gA16 LYS 41 H -0.12 0.11 0.33 -0.55 8.42 8.19 1l3gA16 LYS 41 HA -0.15 0.07 0.01 -0.75 4.32 3.49 1l3gA16 LYS 41 HB2 -0.03 -0.06 -0.11 -0.04 1.87 1.62 1l3gA16 LYS 41 HB3 -0.06 -0.22 0.21 -0.04 1.79 1.68 1l3gA16 LYS 41 HG2 -0.04 -0.16 -0.56 -0.04 1.46 0.67 1l3gA16 LYS 41 HG3 -0.11 0.16 -0.91 -0.04 1.46 0.55 1l3gA16 LYS 41 HD2 0.01 0.06 -0.12 -0.04 1.69 1.60 1l3gA16 LYS 41 HD3 -0.00 0.00 -0.52 -0.04 1.68 1.12 1l3gA16 LYS 41 HE2 -0.01 0.05 -0.08 -0.04 2.99 2.91 1l3gA16 LYS 41 HE3 0.04 -0.08 0.10 -0.04 2.99 3.01 1l3gA16 ALA 42 H -0.21 0.41 -0.63 -0.55 8.40 7.42 1l3gA16 ALA 42 HA -0.34 -0.14 0.40 -0.75 4.34 3.51 1l3gA16 ALA 42 HB3 -0.68 -0.06 0.03 -0.04 1.41 0.66 1l3gA16 ALA 43 H -0.19 0.23 -0.65 -0.55 8.40 7.24 1l3gA16 ALA 43 HA -0.02 0.15 0.87 -0.75 4.34 4.59 1l3gA16 ALA 43 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 1l3gA16 ASN 44 H -0.38 0.07 -0.07 -0.55 8.53 7.61 1l3gA16 ASN 44 HA -1.61 0.14 0.80 -0.75 4.76 3.34 1l3gA16 ASN 44 HB2 -0.39 -0.10 0.10 -0.04 2.88 2.44 1l3gA16 ASN 44 HB3 -0.32 0.04 -0.16 -0.04 2.79 2.31 1l3gA16 ASN 44 HD21 -0.12 -0.18 -0.18 -0.04 7.03 6.50 1l3gA16 ASN 44 HD22 -0.16 -0.06 -0.14 -0.04 7.74 7.34 1l3gA16 PHE 45 H -0.39 0.25 -0.01 -0.55 8.34 7.65 1l3gA16 PHE 45 HA -0.02 0.07 0.41 -0.75 4.62 4.33 1l3gA16 PHE 45 HB2 -0.01 -0.06 -0.09 -0.04 3.15 2.95 1l3gA16 PHE 45 HB3 -0.01 0.03 0.00 -0.04 3.06 3.04 1l3gA16 PHE 45 HD2 -0.01 0.00 -0.13 -0.04 7.28 7.10 1l3gA16 PHE 45 HE2 0.00 0.02 -0.10 -0.04 7.38 7.26 1l3gA16 PHE 45 HZ 0.00 0.04 -0.02 -0.04 7.32 7.29 1l3gA16 ALA 46 H 0.09 0.18 0.08 -0.55 8.40 8.21 1l3gA16 ALA 46 HA 0.00 0.04 0.64 -0.75 4.34 4.26 1l3gA16 ALA 46 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 1l3gA16 LYS 47 H 0.04 0.17 0.25 -0.55 8.42 8.32 1l3gA16 LYS 47 HA 0.04 0.28 0.79 -0.75 4.32 4.67 1l3gA16 LYS 47 HB2 0.10 0.00 0.07 -0.04 1.87 2.00 1l3gA16 LYS 47 HB3 0.06 0.02 0.15 -0.04 1.79 1.98 1l3gA16 LYS 47 HG2 0.09 0.17 -0.45 -0.04 1.46 1.23 1l3gA16 LYS 47 HG3 0.19 0.02 -0.70 -0.04 1.46 0.94 1l3gA16 LYS 47 HD2 0.04 0.03 -0.08 -0.04 1.69 1.65 1l3gA16 LYS 47 HD3 0.23 0.08 -0.12 -0.04 1.68 1.83 1l3gA16 LYS 47 HE2 0.05 -0.04 0.02 -0.04 2.99 2.98 1l3gA16 LYS 47 HE3 0.05 0.06 -0.02 -0.04 2.99 3.04 1l3gA16 ALA 48 H 0.03 0.26 0.16 -0.55 8.40 8.30 1l3gA16 ALA 48 HA 0.00 0.09 0.36 -0.75 4.34 4.04 1l3gA16 ALA 48 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1l3gA16 LYS 49 H 0.04 0.01 -0.61 -0.55 8.42 7.30 1l3gA16 LYS 49 HA -0.00 0.08 0.47 -0.75 4.32 4.12 1l3gA16 LYS 49 HB2 0.07 -0.03 0.14 -0.04 1.87 2.00 1l3gA16 LYS 49 HB3 -0.01 0.14 0.04 -0.04 1.79 1.92 1l3gA16 LYS 49 HG2 0.04 -0.06 0.02 -0.04 1.46 1.42 1l3gA16 LYS 49 HG3 0.08 0.09 0.05 -0.04 1.46 1.64 1l3gA16 LYS 49 HD2 -0.01 -0.06 0.09 -0.04 1.69 1.67 1l3gA16 LYS 49 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 1l3gA16 LYS 49 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1l3gA16 LYS 49 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1l3gA16 ARG 50 H -0.00 0.06 0.07 -0.55 8.46 8.04 1l3gA16 ARG 50 HA -0.06 0.02 0.35 -0.75 4.34 3.89 1l3gA16 ARG 50 HB2 -0.06 0.05 0.04 -0.04 1.90 1.89 1l3gA16 ARG 50 HB3 -0.01 -0.27 0.39 -0.04 1.80 1.86 1l3gA16 ARG 50 HG2 -0.03 0.08 -0.91 -0.04 1.67 0.77 1l3gA16 ARG 50 HG3 -0.03 -0.05 -0.10 -0.04 1.67 1.45 1l3gA16 ARG 50 HD2 0.01 -0.08 -0.04 -0.04 3.22 3.06 1l3gA16 ARG 50 HD3 0.00 0.13 -0.23 -0.04 3.22 3.08 1l3gA16 THR 51 H -0.02 0.40 -0.53 -0.55 8.28 7.58 1l3gA16 THR 51 HA -0.05 0.02 0.38 -0.75 4.39 3.99 1l3gA16 THR 51 HB -0.02 0.21 0.12 -0.04 4.32 4.59 1l3gA16 THR 51 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 1l3gA16 ARG 52 H -0.03 0.37 -0.23 -0.55 8.46 8.03 1l3gA16 ARG 52 HA -0.04 0.12 0.67 -0.75 4.34 4.33 1l3gA16 ARG 52 HB2 -0.02 0.03 0.11 -0.04 1.90 1.97 1l3gA16 ARG 52 HB3 -0.02 -0.00 0.29 -0.04 1.80 2.02 1l3gA16 ARG 52 HG2 -0.02 0.01 -0.11 -0.04 1.67 1.51 1l3gA16 ARG 52 HG3 -0.03 -0.02 -0.02 -0.04 1.67 1.56 1l3gA16 ARG 52 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1l3gA16 ARG 52 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 1l3gA16 ILE 53 H -0.04 0.43 0.20 -0.55 8.25 8.29 1l3gA16 ILE 53 HA -0.04 0.05 0.32 -0.75 4.18 3.75 1l3gA16 ILE 53 HB -0.05 0.15 0.08 -0.04 1.89 2.02 1l3gA16 ILE 53 HG12 -0.04 0.00 0.03 -0.04 1.49 1.44 1l3gA16 ILE 53 HG13 -0.04 0.03 0.02 -0.04 1.21 1.18 1l3gA16 ILE 53 HG23 -0.06 0.00 -0.19 -0.04 0.93 0.64 1l3gA16 ILE 53 HD13 -0.03 -0.04 0.04 -0.04 0.88 0.81 1l3gA16 LEU 54 H -0.06 0.25 -0.36 -0.55 8.37 7.65 1l3gA16 LEU 54 HA -0.05 0.01 0.43 -0.75 4.35 3.98 1l3gA16 LEU 54 HB2 -0.06 -0.14 0.17 -0.04 1.64 1.57 1l3gA16 LEU 54 HB3 -0.07 0.22 0.22 -0.04 1.64 1.96 1l3gA16 LEU 54 HG -0.06 -0.07 -0.03 -0.04 1.64 1.44 1l3gA16 LEU 54 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.66 1l3gA16 LEU 54 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.71 1l3gA16 GLU 55 H -0.09 0.34 -0.24 -0.55 8.60 8.07 1l3gA16 GLU 55 HA -0.20 -0.08 0.43 -0.75 4.29 3.68 1l3gA16 GLU 55 HB2 -0.09 0.89 0.44 -0.04 2.09 3.28 1l3gA16 GLU 55 HB3 -0.08 -0.04 0.14 -0.04 1.99 1.96 1l3gA16 GLU 55 HG2 -0.10 -0.00 0.09 -0.04 2.34 2.29 1l3gA16 GLU 55 HG3 -0.14 -0.05 0.07 -0.04 2.34 2.18 1l3gA16 LYS 56 H -0.06 1.06 -0.15 -0.55 8.42 8.72 1l3gA16 LYS 56 HA -0.04 0.00 0.41 -0.75 4.32 3.94 1l3gA16 LYS 56 HB2 -0.03 -0.08 0.03 -0.04 1.87 1.75 1l3gA16 LYS 56 HB3 -0.04 0.24 -0.04 -0.04 1.79 1.91 1l3gA16 LYS 56 HG2 -0.02 0.04 -0.45 -0.04 1.46 0.99 1l3gA16 LYS 56 HG3 -0.02 -0.06 -0.06 -0.04 1.46 1.28 1l3gA16 LYS 56 HD2 -0.02 -0.08 -0.08 -0.04 1.69 1.47 1l3gA16 LYS 56 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1l3gA16 LYS 56 HE2 -0.03 -0.08 -0.03 -0.04 2.99 2.82 1l3gA16 LYS 56 HE3 -0.02 0.12 -0.23 -0.04 2.99 2.82 1l3gA16 GLU 57 H -0.05 0.26 -0.50 -0.55 8.60 7.77 1l3gA16 GLU 57 HA -0.01 0.07 0.65 -0.75 4.29 4.24 1l3gA16 GLU 57 HB2 -0.03 0.16 0.18 -0.04 2.09 2.36 1l3gA16 GLU 57 HB3 -0.03 -0.11 0.28 -0.04 1.99 2.09 1l3gA16 GLU 57 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1l3gA16 GLU 57 HG3 -0.01 -0.09 -0.09 -0.04 2.34 2.11 1l3gA16 VAL 58 H -0.04 1.23 0.30 -0.55 8.24 9.18 1l3gA16 VAL 58 HA 0.05 0.12 0.61 -0.75 4.13 4.15 1l3gA16 VAL 58 HB -0.01 -0.07 0.10 -0.04 2.12 2.10 1l3gA16 VAL 58 HG13 -0.24 0.02 -0.11 -0.04 0.97 0.61 1l3gA16 VAL 58 HG23 0.14 0.00 0.02 -0.04 0.95 1.08 1l3gA16 LEU 59 H -0.12 0.22 0.16 -0.55 8.37 8.09 1l3gA16 LEU 59 HA -0.06 -0.09 0.34 -0.75 4.35 3.78 1l3gA16 LEU 59 HB2 -0.15 -0.26 0.28 -0.04 1.64 1.47 1l3gA16 LEU 59 HB3 -0.06 0.19 0.27 -0.04 1.64 2.00 1l3gA16 LEU 59 HG -0.06 -0.08 -0.04 -0.04 1.64 1.42 1l3gA16 LEU 59 HD13 -0.02 0.01 -0.37 -0.04 0.93 0.51 1l3gA16 LEU 59 HD23 -0.04 -0.02 0.06 -0.04 0.89 0.84 1l3gA16 LYS 60 H -0.01 0.16 -0.67 -0.55 8.42 7.35 1l3gA16 LYS 60 HA 0.01 0.03 0.55 -0.75 4.32 4.16 1l3gA16 LYS 60 HB2 -0.00 0.19 0.00 -0.04 1.87 2.02 1l3gA16 LYS 60 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.68 1l3gA16 LYS 60 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1l3gA16 LYS 60 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.29 1l3gA16 LYS 60 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1l3gA16 LYS 60 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 1l3gA16 LYS 60 HE2 -0.02 -0.10 0.01 -0.04 2.99 2.84 1l3gA16 LYS 60 HE3 -0.01 0.41 0.13 -0.04 2.99 3.47 1l3gA16 GLU 61 H 0.03 0.09 -0.40 -0.55 8.60 7.78 1l3gA16 GLU 61 HA 0.06 0.03 0.85 -0.75 4.29 4.47 1l3gA16 GLU 61 HB2 0.04 -0.07 0.06 -0.04 2.09 2.09 1l3gA16 GLU 61 HB3 0.04 0.63 0.44 -0.04 1.99 3.06 1l3gA16 GLU 61 HG2 0.07 -0.07 -0.14 -0.04 2.34 2.15 1l3gA16 GLU 61 HG3 0.09 -0.03 -0.40 -0.04 2.34 1.96 1l3gA16 THR 62 H 0.10 0.10 0.13 -0.55 8.28 8.06 1l3gA16 THR 62 HA 0.10 0.02 0.31 -0.75 4.39 4.07 1l3gA16 THR 62 HB 0.26 -0.10 0.18 -0.04 4.32 4.62 1l3gA16 THR 62 HG23 0.79 -0.01 0.06 -0.04 1.22 2.02 1l3gA16 HIS 63 H 0.07 0.06 -0.03 -0.55 8.41 7.97 1l3gA16 HIS 63 HA -0.08 -0.00 0.53 -0.75 4.63 4.33 1l3gA16 HIS 63 HB2 -0.09 -0.29 -0.19 -0.04 3.26 2.65 1l3gA16 HIS 63 HB3 -0.09 0.28 -0.35 -0.04 3.20 2.99 1l3gA16 HIS 63 HD2 -0.15 0.07 -0.14 -0.04 6.97 6.70 1l3gA16 HIS 63 HE1 -0.29 0.10 -0.69 -0.04 7.75 6.83 1l3gA16 GLU 64 H -0.12 0.07 0.13 -0.55 8.60 8.13 1l3gA16 GLU 64 HA -1.59 0.15 0.78 -0.75 4.29 2.88 1l3gA16 GLU 64 HB2 -1.10 -0.20 0.22 -0.04 2.09 0.97 1l3gA16 GLU 64 HB3 -5.32 -0.03 -0.08 -0.04 1.99 -3.48 1l3gA16 GLU 64 HG2 -0.68 0.41 -0.79 -0.04 2.34 1.23 1l3gA16 GLU 64 HG3 -0.00 -0.19 -0.31 -0.04 2.34 1.80 1l3gA16 LYS 65 H -1.01 0.18 0.05 -0.55 8.42 7.08 1l3gA16 LYS 65 HA -0.07 0.40 1.03 -0.75 4.32 4.93 1l3gA16 LYS 65 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 1l3gA16 LYS 65 HB3 0.13 -0.01 -0.03 -0.04 1.79 1.84 1l3gA16 LYS 65 HG2 -0.30 -0.04 0.22 -0.04 1.46 1.30 1l3gA16 LYS 65 HG3 -0.06 -0.02 0.15 -0.04 1.46 1.48 1l3gA16 LYS 65 HD2 -0.15 0.03 0.02 -0.04 1.69 1.54 1l3gA16 LYS 65 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.61 1l3gA16 LYS 65 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1l3gA16 LYS 65 HE3 0.41 0.00 -0.06 -0.04 2.99 3.31 1l3gA16 VAL 66 H 0.28 0.57 0.17 -0.55 8.24 8.71 1l3gA16 VAL 66 HA 0.46 0.13 0.69 -0.75 4.13 4.66 1l3gA16 VAL 66 HB 1.03 -0.05 -0.03 -0.04 2.12 3.02 1l3gA16 VAL 66 HG13 0.56 -0.03 0.26 -0.04 0.97 1.72 1l3gA16 VAL 66 HG23 0.14 -0.08 -0.98 -0.04 0.95 -0.02 1l3gA16 GLN 67 H 0.16 0.32 0.18 -0.55 8.47 8.59 1l3gA16 GLN 67 HA 0.06 0.09 0.74 -0.75 4.36 4.50 1l3gA16 GLN 67 HB2 0.02 0.02 -0.07 -0.04 2.15 2.07 1l3gA16 GLN 67 HB3 0.04 0.05 -0.02 -0.04 2.02 2.04 1l3gA16 GLN 67 HG2 0.09 -0.10 -0.19 -0.04 2.40 2.16 1l3gA16 GLN 67 HG3 0.03 0.03 -0.06 -0.04 2.39 2.35 1l3gA16 GLN 67 HE21 0.03 0.00 -0.13 -0.04 6.97 6.83 1l3gA16 GLN 67 HE22 0.04 -0.02 -0.15 -0.04 7.69 7.51 1l3gA16 GLY 68 H -0.02 0.19 0.14 -0.55 8.43 8.20 1l3gA16 GLY 68 HA2 -0.10 0.08 0.33 -0.51 4.01 3.81 1l3gA16 GLY 68 HA3 -0.15 0.23 0.75 -0.51 4.01 4.33 1l3gA16 GLY 69 H -0.03 0.05 -0.16 -0.55 8.43 7.74 1l3gA16 GLY 69 HA2 -0.09 -0.00 0.27 -0.51 4.01 3.68 1l3gA16 GLY 69 HA3 -0.12 0.24 0.59 -0.51 4.01 4.21 1l3gA16 PHE 70 H 0.04 0.19 -0.87 -0.55 8.34 7.16 1l3gA16 PHE 70 HA -0.17 0.11 0.56 -0.75 4.62 4.36 1l3gA16 PHE 70 HB2 -0.00 0.14 0.05 -0.04 3.15 3.30 1l3gA16 PHE 70 HB3 0.00 0.03 0.02 -0.04 3.06 3.08 1l3gA16 PHE 70 HD2 -0.07 0.06 -0.20 -0.04 7.28 7.03 1l3gA16 PHE 70 HE2 0.02 0.05 0.01 -0.04 7.38 7.42 1l3gA16 PHE 70 HZ 0.06 0.04 0.03 -0.04 7.32 7.41 1l3gA16 GLY 71 H -0.11 0.33 -0.01 -0.55 8.43 8.10 1l3gA16 GLY 71 HA2 -0.15 0.03 0.19 -0.51 4.01 3.57 1l3gA16 GLY 71 HA3 -0.23 0.22 0.42 -0.51 4.01 3.91 1l3gA16 LYS 72 H -0.03 0.17 -0.50 -0.55 8.42 7.51 1l3gA16 LYS 72 HA 0.13 0.30 0.25 -0.75 4.32 4.26 1l3gA16 LYS 72 HB2 0.05 0.09 0.02 -0.04 1.87 1.99 1l3gA16 LYS 72 HB3 0.01 -0.24 -0.17 -0.04 1.79 1.35 1l3gA16 LYS 72 HG2 -0.09 0.03 -0.06 -0.04 1.46 1.30 1l3gA16 LYS 72 HG3 -0.15 -0.10 -0.10 -0.04 1.46 1.07 1l3gA16 LYS 72 HD2 0.15 0.01 -0.34 -0.04 1.69 1.46 1l3gA16 LYS 72 HD3 0.20 0.07 -1.51 -0.04 1.68 0.40 1l3gA16 LYS 72 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.87 1l3gA16 LYS 72 HE3 0.14 0.05 -0.09 -0.04 2.99 3.05 1l3gA16 TYR 73 H 0.09 -0.04 -0.49 -0.55 8.29 7.30 1l3gA16 TYR 73 HA 0.03 0.16 0.37 -0.75 4.56 4.36 1l3gA16 TYR 73 HB2 -0.03 -0.12 -0.06 -0.04 3.06 2.81 1l3gA16 TYR 73 HB3 0.01 0.02 -0.30 -0.04 2.98 2.67 1l3gA16 TYR 73 HD2 0.01 0.02 -0.14 -0.04 7.15 7.00 1l3gA16 TYR 73 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.77 1l3gA16 GLN 74 H 0.13 0.16 -0.43 -0.55 8.47 7.78 1l3gA16 GLN 74 HA 0.17 0.04 0.83 -0.75 4.36 4.65 1l3gA16 GLN 74 HB2 0.30 -0.14 -0.03 -0.04 2.15 2.24 1l3gA16 GLN 74 HB3 -0.04 -0.12 0.44 -0.04 2.02 2.26 1l3gA16 GLN 74 HG2 0.12 0.20 0.29 -0.04 2.40 2.98 1l3gA16 GLN 74 HG3 -1.06 -0.07 -0.06 -0.04 2.39 1.15 1l3gA16 GLN 74 HE21 -0.44 -0.01 -0.34 -0.04 6.97 6.13 1l3gA16 GLN 74 HE22 -1.03 0.11 -0.64 -0.04 7.69 6.10 1l3gA16 GLY 75 H 0.35 0.45 0.06 -0.55 8.43 8.74 1l3gA16 GLY 75 HA2 0.26 0.14 0.50 -0.51 4.01 4.41 1l3gA16 GLY 75 HA3 0.18 0.11 0.46 -0.51 4.01 4.25 1l3gA16 THR 76 H 0.24 0.71 0.03 -0.55 8.28 8.71 1l3gA16 THR 76 HA -0.16 1.17 1.21 -0.75 4.39 5.85 1l3gA16 THR 76 HB 0.06 -0.23 0.23 -0.04 4.32 4.34 1l3gA16 THR 76 HG23 0.07 -0.04 0.04 -0.04 1.22 1.24 1l3gA16 TRP 77 H -1.22 0.19 -0.09 -0.55 7.97 6.32 1l3gA16 TRP 77 HA 0.09 -0.01 -1.44 -0.75 4.62 2.51 1l3gA16 TRP 77 HB2 0.06 0.01 -0.30 -0.04 3.23 2.97 1l3gA16 TRP 77 HB3 0.06 0.05 -0.39 -0.04 3.23 2.91 1l3gA16 TRP 77 HD1 0.02 -0.17 -0.61 -0.04 7.22 6.41 1l3gA16 TRP 77 HE1 -0.02 -0.05 -0.24 -0.04 10.20 9.85 1l3gA16 TRP 77 HE3 -0.81 -0.04 -0.11 -0.04 7.59 6.59 1l3gA16 TRP 77 HZ2 -0.08 0.03 -0.26 -0.04 7.44 7.08 1l3gA16 TRP 77 HZ3 -0.56 0.02 -0.06 -0.04 7.13 6.49 1l3gA16 TRP 77 HH2 -0.18 0.06 -0.09 -0.04 7.19 6.94 1l3gA16 VAL 78 H 0.33 0.08 0.54 -0.55 8.24 8.65 1l3gA16 VAL 78 HA 0.26 0.60 0.92 -0.75 4.13 5.16 1l3gA16 VAL 78 HB 0.14 -0.08 -0.09 -0.04 2.12 2.04 1l3gA16 VAL 78 HG13 0.10 0.02 -0.14 -0.04 0.97 0.91 1l3gA16 VAL 78 HG23 0.12 -0.05 0.03 -0.04 0.95 1.00 1l3gA16 PRO 79 HA -0.06 0.29 0.31 -0.51 4.44 4.48 1l3gA16 PRO 79 HB2 0.04 -0.27 0.20 -0.04 2.28 2.21 1l3gA16 PRO 79 HB3 -0.09 0.16 0.15 -0.04 2.02 2.20 1l3gA16 PRO 79 HG2 0.15 -0.00 0.13 -0.04 2.03 2.26 1l3gA16 PRO 79 HG3 0.34 0.10 0.15 -0.04 2.03 2.57 1l3gA16 PRO 79 HD2 0.19 0.05 0.09 -0.04 3.68 3.96 1l3gA16 PRO 79 HD3 0.41 0.75 0.30 -0.04 3.65 5.06 1l3gA16 LEU 80 H -0.02 0.93 0.46 -0.55 8.37 9.19 1l3gA16 LEU 80 HA 0.07 -0.11 0.40 -0.75 4.35 3.96 1l3gA16 LEU 80 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.66 1l3gA16 LEU 80 HB3 0.06 0.40 0.29 -0.04 1.64 2.35 1l3gA16 LEU 80 HG -0.05 0.02 -0.38 -0.04 1.64 1.19 1l3gA16 LEU 80 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.77 1l3gA16 LEU 80 HD23 -0.11 0.08 0.10 -0.04 0.89 0.92 1l3gA16 ASN 81 H -0.04 0.11 -0.44 -0.55 8.53 7.61 1l3gA16 ASN 81 HA -0.01 0.11 0.38 -0.75 4.76 4.49 1l3gA16 ASN 81 HB2 -0.04 0.05 0.05 -0.04 2.88 2.91 1l3gA16 ASN 81 HB3 -0.04 -0.06 0.06 -0.04 2.79 2.71 1l3gA16 ASN 81 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.98 1l3gA16 ASN 81 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67 1l3gA16 ILE 82 H 0.03 0.17 -0.16 -0.55 8.25 7.74 1l3gA16 ILE 82 HA 0.05 0.17 0.71 -0.75 4.18 4.35 1l3gA16 ILE 82 HB 0.04 -0.02 0.03 -0.04 1.89 1.90 1l3gA16 ILE 82 HG12 0.05 0.01 0.06 -0.04 1.49 1.56 1l3gA16 ILE 82 HG13 0.05 0.01 0.01 -0.04 1.21 1.24 1l3gA16 ILE 82 HG23 0.09 -0.00 -0.02 -0.04 0.93 0.95 1l3gA16 ILE 82 HD13 0.06 0.00 -0.22 -0.04 0.88 0.68 1l3gA16 ALA 83 H 0.08 1.37 0.08 -0.55 8.40 9.38 1l3gA16 ALA 83 HA 0.07 0.04 0.31 -0.75 4.34 4.01 1l3gA16 ALA 83 HB3 0.12 -0.04 -0.28 -0.04 1.41 1.17 1l3gA16 LYS 84 H 0.10 0.41 -0.06 -0.55 8.42 8.32 1l3gA16 LYS 84 HA 0.34 -0.13 0.33 -0.75 4.32 4.10 1l3gA16 LYS 84 HB2 0.04 0.60 0.19 -0.04 1.87 2.66 1l3gA16 LYS 84 HB3 0.27 0.02 -0.06 -0.04 1.79 1.97 1l3gA16 LYS 84 HG2 0.28 -0.09 -0.01 -0.04 1.46 1.59 1l3gA16 LYS 84 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.36 1l3gA16 LYS 84 HD2 -1.10 0.01 -0.03 -0.04 1.69 0.52 1l3gA16 LYS 84 HD3 -1.59 0.04 -0.07 -0.04 1.68 0.02 1l3gA16 LYS 84 HE2 -0.21 -0.03 -0.04 -0.04 2.99 2.67 1l3gA16 LYS 84 HE3 -0.17 0.11 -0.06 -0.04 2.99 2.83 1l3gA16 GLN 85 H 0.11 0.17 -0.83 -0.55 8.47 7.38 1l3gA16 GLN 85 HA 0.13 0.05 0.34 -0.75 4.36 4.12 1l3gA16 GLN 85 HB2 0.08 0.05 0.08 -0.04 2.15 2.32 1l3gA16 GLN 85 HB3 0.07 0.09 0.09 -0.04 2.02 2.23 1l3gA16 GLN 85 HG2 0.07 -0.04 0.01 -0.04 2.40 2.39 1l3gA16 GLN 85 HG3 0.05 -0.03 0.00 -0.04 2.39 2.38 1l3gA16 GLN 85 HE21 0.04 -0.02 -0.09 -0.04 6.97 6.85 1l3gA16 GLN 85 HE22 0.04 -0.04 -0.08 -0.04 7.69 7.57 1l3gA16 LEU 86 H 0.09 0.39 -0.30 -0.55 8.37 8.01 1l3gA16 LEU 86 HA 0.05 0.09 0.59 -0.75 4.35 4.33 1l3gA16 LEU 86 HB2 0.04 0.08 0.08 -0.04 1.64 1.80 1l3gA16 LEU 86 HB3 0.04 -0.01 0.14 -0.04 1.64 1.77 1l3gA16 LEU 86 HG 0.02 0.01 0.03 -0.04 1.64 1.66 1l3gA16 LEU 86 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 1l3gA16 LEU 86 HD23 0.01 -0.03 -0.23 -0.04 0.89 0.60 1l3gA16 ALA 87 H 0.09 0.75 0.03 -0.55 8.40 8.73 1l3gA16 ALA 87 HA 0.04 0.11 0.65 -0.75 4.34 4.38 1l3gA16 ALA 87 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 1l3gA16 GLU 88 H 0.21 0.21 0.10 -0.55 8.60 8.57 1l3gA16 GLU 88 HA -0.13 -0.08 0.26 -0.75 4.29 3.58 1l3gA16 GLU 88 HB2 -0.33 -0.07 0.08 -0.04 2.09 1.73 1l3gA16 GLU 88 HB3 0.40 0.31 0.30 -0.04 1.99 2.96 1l3gA16 GLU 88 HG2 0.16 0.08 -0.02 -0.04 2.34 2.53 1l3gA16 GLU 88 HG3 0.09 0.03 -0.78 -0.04 2.34 1.64 1l3gA16 LYS 89 H 0.10 -0.06 -1.55 -0.55 8.42 6.36 1l3gA16 LYS 89 HA 0.09 0.05 0.39 -0.75 4.32 4.10 1l3gA16 LYS 89 HB2 0.09 0.16 0.02 -0.04 1.87 2.11 1l3gA16 LYS 89 HB3 0.11 0.02 0.14 -0.04 1.79 2.01 1l3gA16 LYS 89 HG2 0.23 0.02 -0.03 -0.04 1.46 1.64 1l3gA16 LYS 89 HG3 0.12 -0.00 0.02 -0.04 1.46 1.55 1l3gA16 LYS 89 HD2 0.08 0.02 0.09 -0.04 1.69 1.84 1l3gA16 LYS 89 HD3 0.07 -0.04 0.03 -0.04 1.68 1.70 1l3gA16 LYS 89 HE2 0.07 0.04 0.04 -0.04 2.99 3.10 1l3gA16 LYS 89 HE3 0.05 0.03 0.06 -0.04 2.99 3.09 1l3gA16 PHE 90 H 0.18 0.17 0.14 -0.55 8.34 8.28 1l3gA16 PHE 90 HA -0.08 0.18 0.78 -0.75 4.62 4.74 1l3gA16 PHE 90 HB2 -0.04 -0.04 0.08 -0.04 3.15 3.12 1l3gA16 PHE 90 HB3 -0.04 0.02 0.06 -0.04 3.06 3.07 1l3gA16 PHE 90 HD2 -0.06 0.00 0.00 -0.04 7.28 7.19 1l3gA16 PHE 90 HE2 -0.07 -0.02 0.01 -0.04 7.38 7.27 1l3gA16 PHE 90 HZ -0.07 -0.03 0.01 -0.04 7.32 7.19 1l3gA16 SER 91 H 0.09 0.34 0.01 -0.55 8.46 8.36 1l3gA16 SER 91 HA 0.03 0.11 0.53 -0.75 4.49 4.40 1l3gA16 SER 91 HB2 0.04 -0.46 0.37 -0.04 3.95 3.86 1l3gA16 SER 91 HB3 -0.04 0.40 0.15 -0.04 3.93 4.40 1l3gA16 VAL 92 H 0.08 0.06 -0.11 -0.55 8.24 7.72 1l3gA16 VAL 92 HA 0.23 0.24 0.80 -0.75 4.13 4.64 1l3gA16 VAL 92 HB 0.32 -0.14 -0.01 -0.04 2.12 2.25 1l3gA16 VAL 92 HG13 0.13 0.07 0.06 -0.04 0.97 1.19 1l3gA16 VAL 92 HG23 0.08 -0.02 -0.14 -0.04 0.95 0.82 1l3gA16 TYR 93 H 0.14 0.24 -0.45 -0.55 8.29 7.66 1l3gA16 TYR 93 HA -0.22 -0.02 0.19 -0.75 4.56 3.76 1l3gA16 TYR 93 HB2 -0.17 0.90 0.16 -0.04 3.06 3.91 1l3gA16 TYR 93 HB3 -0.16 -0.06 -0.15 -0.04 2.98 2.57 1l3gA16 TYR 93 HD2 -0.14 0.13 -0.50 -0.04 7.15 6.59 1l3gA16 TYR 93 HE2 -0.10 -0.06 -0.06 -0.04 6.85 6.59 1l3gA16 ASP 94 H 0.25 -0.09 -1.14 -0.55 8.40 6.87 1l3gA16 ASP 94 HA 0.12 0.15 0.64 -0.75 4.63 4.79 1l3gA16 ASP 94 HB2 0.13 0.01 0.01 -0.04 2.71 2.82 1l3gA16 ASP 94 HB3 0.10 0.00 0.00 -0.04 2.70 2.76 1l3gA16 GLN 95 H 0.13 0.07 0.10 -0.55 8.47 8.22 1l3gA16 GLN 95 HA -0.06 0.06 0.48 -0.75 4.36 4.09 1l3gA16 GLN 95 HB2 0.21 0.01 0.23 -0.04 2.15 2.57 1l3gA16 GLN 95 HB3 -1.89 -0.01 0.04 -0.04 2.02 0.12 1l3gA16 GLN 95 HG2 -0.33 -0.06 0.09 -0.04 2.40 2.05 1l3gA16 GLN 95 HG3 -0.24 0.03 0.15 -0.04 2.39 2.29 1l3gA16 GLN 95 HE21 0.10 0.01 0.02 -0.04 6.97 7.06 1l3gA16 GLN 95 HE22 0.11 -0.01 0.02 -0.04 7.69 7.77 1l3gA16 LEU 96 H 0.11 0.92 -0.19 -0.55 8.37 8.66 1l3gA16 LEU 96 HA 0.24 0.01 0.38 -0.75 4.35 4.23 1l3gA16 LEU 96 HB2 0.17 0.13 -0.44 -0.04 1.64 1.46 1l3gA16 LEU 96 HB3 0.33 -0.03 -0.13 -0.04 1.64 1.78 1l3gA16 LEU 96 HG 0.49 -0.03 -0.19 -0.04 1.64 1.86 1l3gA16 LEU 96 HD13 0.60 -0.03 -0.18 -0.04 0.93 1.28 1l3gA16 LEU 96 HD23 -0.83 -0.02 -0.17 -0.04 0.89 -0.18 1l3gA16 LYS 97 H 0.08 0.33 -1.10 -0.55 8.42 7.18 1l3gA16 LYS 97 HA -0.04 0.06 0.31 -0.75 4.32 3.89 1l3gA16 LYS 97 HB2 -0.01 0.37 0.19 -0.04 1.87 2.37 1l3gA16 LYS 97 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1l3gA16 LYS 97 HG2 -0.06 0.01 0.06 -0.04 1.46 1.44 1l3gA16 LYS 97 HG3 -0.01 -0.07 -0.04 -0.04 1.46 1.30 1l3gA16 LYS 97 HD2 0.02 -0.08 0.06 -0.04 1.69 1.65 1l3gA16 LYS 97 HD3 -0.09 0.06 0.12 -0.04 1.68 1.73 1l3gA16 LYS 97 HE2 -0.06 0.00 0.01 -0.04 2.99 2.91 1l3gA16 LYS 97 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1l3gA16 PRO 98 HA 0.02 0.05 0.44 -0.51 4.44 4.44 1l3gA16 PRO 98 HB2 -0.57 0.07 0.04 -0.04 2.28 1.78 1l3gA16 PRO 98 HB3 -0.17 -0.10 -0.01 -0.04 2.02 1.71 1l3gA16 PRO 98 HG2 -0.30 0.33 0.17 -0.04 2.03 2.19 1l3gA16 PRO 98 HG3 -0.08 -0.07 0.03 -0.04 2.03 1.87 1l3gA16 PRO 98 HD2 0.39 0.11 0.02 -0.04 3.68 4.16 1l3gA16 PRO 98 HD3 0.08 0.10 0.12 -0.04 3.65 3.91 1l3gA16 LEU 99 H 0.62 0.19 -0.19 -0.55 8.37 8.44 1l3gA16 LEU 99 HA 0.27 -0.01 0.25 -0.75 4.35 4.10 1l3gA16 LEU 99 HB2 0.86 -0.02 0.05 -0.04 1.64 2.48 1l3gA16 LEU 99 HB3 0.46 0.08 -0.05 -0.04 1.64 2.09 1l3gA16 LEU 99 HG 0.46 -0.03 -0.10 -0.04 1.64 1.93 1l3gA16 LEU 99 HD13 0.08 -0.02 -0.17 -0.04 0.93 0.77 1l3gA16 LEU 99 HD23 0.18 0.02 -0.10 -0.04 0.89 0.95 1l3gA16 PHE 100 H 0.45 0.57 -0.42 -0.55 8.34 8.39 1l3gA16 PHE 100 HA 0.10 -0.00 0.42 -0.75 4.62 4.38 1l3gA16 PHE 100 HB2 0.04 0.18 0.06 -0.04 3.15 3.39 1l3gA16 PHE 100 HB3 0.01 -0.00 -0.06 -0.04 3.06 2.97 1l3gA16 PHE 100 HD2 0.06 -0.00 -0.07 -0.04 7.28 7.22 1l3gA16 PHE 100 HE2 0.07 -0.09 -0.03 -0.04 7.38 7.28 1l3gA16 PHE 100 HZ 0.06 0.00 -0.04 -0.04 7.32 7.30 1l3gA16 ASP 101 H 0.20 0.20 -0.22 -0.55 8.40 8.03 1l3gA16 ASP 101 HA 0.05 0.05 0.68 -0.75 4.63 4.66 1l3gA16 ASP 101 HB2 0.06 -0.03 0.27 -0.04 2.71 2.98 1l3gA16 ASP 101 HB3 0.02 -0.11 -0.00 -0.04 2.70 2.56 1l3gA16 PHE 102 H 0.16 0.89 0.26 -0.55 8.34 9.10 1l3gA16 PHE 102 HA -0.07 -0.19 0.33 -0.75 4.62 3.93 1l3gA16 PHE 102 HB2 -0.06 -0.21 -0.02 -0.04 3.15 2.82 1l3gA16 PHE 102 HB3 -0.02 0.21 -0.11 -0.04 3.06 3.10 1l3gA16 PHE 102 HD2 -0.09 -0.08 -0.11 -0.04 7.28 6.95 1l3gA16 PHE 102 HE2 -0.18 -0.10 -0.12 -0.04 7.38 6.95 1l3gA16 PHE 102 HZ -0.12 -0.06 -0.11 -0.04 7.32 6.98 1l3gA16 THR 103 H -0.66 -0.00 0.08 -0.55 8.28 7.14 1l3gA16 THR 103 HA -0.43 0.16 0.53 -0.75 4.39 3.90 1l3gA16 THR 103 HB -0.40 0.00 0.18 -0.04 4.32 4.07 1l3gA16 THR 103 HG23 -0.20 0.01 0.02 -0.04 1.22 1.00 1l3gA16 GLN 104 H -0.50 0.68 0.17 -0.55 8.47 8.28 1l3gA16 GLN 104 HA -0.32 0.09 0.81 -0.75 4.36 4.18 1l3gA16 GLN 104 HB2 0.02 -0.04 -0.08 -0.04 2.15 2.01 1l3gA16 GLN 104 HB3 0.44 -0.03 -0.18 -0.04 2.02 2.21 1l3gA16 GLN 104 HG2 -0.13 0.33 0.11 -0.04 2.40 2.66 1l3gA16 GLN 104 HG3 -0.08 -0.11 -0.01 -0.04 2.39 2.16 1l3gA16 GLN 104 HE21 -0.08 -0.05 -0.01 -0.04 6.97 6.79 1l3gA16 GLN 104 HE22 -0.11 -0.06 -0.01 -0.04 7.69 7.47 1l3gA16 THR 105 H -0.14 0.18 0.14 -0.55 8.28 7.91 1l3gA16 THR 105 HA -0.10 0.23 0.85 -0.75 4.39 4.62 1l3gA16 THR 105 HB -0.08 -0.01 0.07 -0.04 4.32 4.26 1l3gA16 THR 105 HG23 -0.13 0.01 -0.22 -0.04 1.22 0.84 1l3gA16 ASP 106 H -0.06 0.19 0.13 -0.55 8.40 8.11 1l3gA16 ASP 106 HA -0.06 0.07 0.29 -0.75 4.63 4.18 1l3gA16 ASP 106 HB2 -0.04 -0.08 0.06 -0.04 2.71 2.61 1l3gA16 ASP 106 HB3 -0.04 0.04 0.08 -0.04 2.70 2.74 1l3gA16 GLY 107 H -0.07 -0.31 -1.84 -0.55 8.43 5.67 1l3gA16 GLY 107 HA2 -0.06 -0.02 0.33 -0.51 4.01 3.75 1l3gA16 GLY 107 HA3 -0.04 0.11 0.76 -0.51 4.01 4.33 1l3gA16 SER 108 H -0.04 -0.11 -0.42 -0.55 8.46 7.34 1l3gA16 SER 108 HA -0.02 0.03 0.24 -0.75 4.49 3.98 1l3gA16 SER 108 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.92 1l3gA16 SER 108 HB3 -0.03 -0.06 -0.00 -0.04 3.93 3.80 1l3gA16 ALA 109 H -0.02 0.02 0.09 -0.55 8.40 7.95 1l3gA16 ALA 109 HA -0.01 -0.02 0.35 -0.75 4.34 3.90 1l3gA16 ALA 109 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1l3gA16 SER 110 H -0.02 0.05 0.17 -0.55 8.46 8.12 1l3gA16 SER 110 HA -0.03 0.14 0.91 -0.75 4.49 4.76 1l3gA16 SER 110 HB2 -0.04 -0.06 0.05 -0.04 3.95 3.86 1l3gA16 SER 110 HB3 -0.02 0.06 0.03 -0.04 3.93 3.95 1l3gA16 PRO 111 HA -0.02 0.01 0.35 -0.51 4.44 4.27 1l3gA16 PRO 111 HB2 -0.02 0.12 0.07 -0.04 2.28 2.41 1l3gA16 PRO 111 HB3 -0.02 -0.05 0.11 -0.04 2.02 2.01 1l3gA16 PRO 111 HG2 -0.04 0.10 0.01 -0.04 2.03 2.06 1l3gA16 PRO 111 HG3 -0.04 -0.01 0.06 -0.04 2.03 2.00 1l3gA16 PRO 111 HD2 -0.05 0.09 0.20 -0.04 3.68 3.89 1l3gA16 PRO 111 HD3 -0.04 0.14 0.15 -0.04 3.65 3.87 1l3gA16 PRO 112 HA -0.00 -0.00 0.35 -0.51 4.44 4.28 1l3gA16 PRO 112 HB2 0.01 0.07 0.04 -0.04 2.28 2.36 1l3gA16 PRO 112 HB3 0.01 -0.02 0.07 -0.04 2.02 2.03 1l3gA16 PRO 112 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 1l3gA16 PRO 112 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1l3gA16 PRO 112 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1l3gA16 PRO 112 HD3 -0.01 0.09 0.19 -0.04 3.65 3.89 1l3gA16 PRO 113 HA 0.03 0.11 0.38 -0.51 4.44 4.45 1l3gA16 PRO 113 HB2 0.07 0.35 0.21 -0.04 2.28 2.87 1l3gA16 PRO 113 HB3 0.05 -0.03 -0.07 -0.04 2.02 1.93 1l3gA16 PRO 113 HG2 0.02 -0.00 0.10 -0.04 2.03 2.11 1l3gA16 PRO 113 HG3 0.00 -0.08 -0.06 -0.04 2.03 1.85 1l3gA16 PRO 113 HD2 0.00 0.04 0.16 -0.04 3.68 3.84 1l3gA16 PRO 113 HD3 -0.00 0.18 0.12 -0.04 3.65 3.90 1l3gA16 ALA 114 H 0.09 0.26 0.21 -0.55 8.40 8.41 1l3gA16 ALA 114 HA 0.04 -0.07 0.40 -0.75 4.34 3.95 1l3gA16 ALA 114 HB3 0.23 0.01 0.08 -0.04 1.41 1.69 1l3gA16 PRO 115 HA -0.04 0.08 0.42 -0.51 4.44 4.39 1l3gA16 PRO 115 HB2 -0.04 -0.01 0.10 -0.04 2.28 2.30 1l3gA16 PRO 115 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 1l3gA16 PRO 115 HG2 0.21 -0.01 0.10 -0.04 2.03 2.29 1l3gA16 PRO 115 HG3 -0.24 0.04 0.11 -0.04 2.03 1.90 1l3gA16 PRO 115 HD2 0.47 0.05 0.19 -0.04 3.68 4.35 1l3gA16 PRO 115 HD3 -0.64 0.07 0.22 -0.04 3.65 3.26 1l3gA16 LYS 116 H 0.03 0.13 0.21 -0.55 8.42 8.23 1l3gA16 LYS 116 HA 0.26 0.04 0.44 -0.75 4.32 4.31 1l3gA16 LYS 116 HB2 0.07 -0.00 0.02 -0.04 1.87 1.91 1l3gA16 LYS 116 HB3 0.06 0.05 0.08 -0.04 1.79 1.93 1l3gA16 LYS 116 HG2 0.02 0.04 0.17 -0.04 1.46 1.65 1l3gA16 LYS 116 HG3 0.04 -0.05 -0.05 -0.04 1.46 1.36 1l3gA16 LYS 116 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1l3gA16 LYS 116 HD3 0.01 0.05 0.05 -0.04 1.68 1.75 1l3gA16 LYS 116 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1l3gA16 LYS 116 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1l3gA16 HIS 117 H 0.29 0.12 0.15 -0.55 8.41 8.43 1l3gA16 HIS 117 HA 0.01 0.15 0.86 -0.75 4.63 4.90 1l3gA16 HIS 117 HB2 -0.15 -0.02 0.04 -0.04 3.26 3.09 1l3gA16 HIS 117 HB3 -0.20 0.01 0.05 -0.04 3.20 3.02 1l3gA16 HIS 117 HD2 -0.05 -0.03 -0.02 -0.04 6.97 6.82 1l3gA16 HIS 117 HE1 0.05 0.05 0.01 -0.04 7.75 7.81 1l3gA16 HIS 118 H -0.04 0.11 0.13 -0.55 8.41 8.07 1l3gA16 HIS 118 HA 0.04 0.08 0.49 -0.75 4.63 4.49 1l3gA16 HIS 118 HB2 0.04 0.03 -0.06 -0.04 3.26 3.23 1l3gA16 HIS 118 HB3 0.02 0.04 0.05 -0.04 3.20 3.27 1l3gA16 HIS 118 HD2 0.04 -0.01 -0.18 -0.04 6.97 6.77 1l3gA16 HIS 118 HE1 -0.00 0.03 0.03 -0.04 7.75 7.76 1l3gA16 HIS 119 H 0.18 0.14 0.12 -0.55 8.41 8.30 1l3gA16 HIS 119 HA -0.02 0.10 0.63 -0.75 4.63 4.59 1l3gA16 HIS 119 HB2 0.02 -0.01 0.18 -0.04 3.26 3.41 1l3gA16 HIS 119 HB3 0.02 -0.01 0.19 -0.04 3.20 3.37 1l3gA16 HIS 119 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 1l3gA16 HIS 119 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 1l3gA16 ALA 120 H 0.12 0.22 0.13 -0.55 8.40 8.33 1l3gA16 ALA 120 HA 0.12 0.12 0.56 -0.75 4.34 4.39 1l3gA16 ALA 120 HB3 0.13 0.02 -0.01 -0.04 1.41 1.51 1l3gA16 SER 121 H 0.05 0.14 0.07 -0.55 8.46 8.17 1l3gA16 SER 121 HA 0.00 0.17 0.68 -0.75 4.49 4.59 1l3gA16 SER 121 HB2 0.02 -0.02 0.21 -0.04 3.95 4.12 1l3gA16 SER 121 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 1l3gA16 LYS 122 H 0.03 0.32 -0.02 -0.55 8.42 8.19 1l3gA16 LYS 122 HA 0.02 0.15 0.78 -0.75 4.32 4.52 1l3gA16 LYS 122 HB2 0.04 0.01 -0.07 -0.04 1.87 1.80 1l3gA16 LYS 122 HB3 0.04 0.03 0.10 -0.04 1.79 1.92 1l3gA16 LYS 122 HG2 0.02 0.02 -0.45 -0.04 1.46 1.01 1l3gA16 LYS 122 HG3 0.02 0.02 -0.09 -0.04 1.46 1.37 1l3gA16 LYS 122 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 1l3gA16 LYS 122 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1l3gA16 LYS 122 HE2 0.04 0.02 0.05 -0.04 2.99 3.05 1l3gA16 LYS 122 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1l3gA16 VAL 123 H 0.01 0.24 0.05 -0.55 8.24 7.99 1l3gA16 VAL 123 HA 0.01 0.13 0.76 -0.75 4.13 4.27 1l3gA16 VAL 123 HB 0.00 0.02 -0.03 -0.04 2.12 2.07 1l3gA16 VAL 123 HG13 0.01 0.02 0.15 -0.04 0.97 1.11 1l3gA16 VAL 123 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 1l3gA16 ASP 124 H 0.01 0.23 0.02 -0.55 8.40 8.11 1l3gA16 ASP 124 HA 0.01 0.10 0.20 -0.75 4.63 4.19 1l3gA16 ASP 124 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 1l3gA16 ASP 124 HB3 0.01 0.03 0.04 -0.04 2.70 2.74