============================================================================= 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 2.189 -4.594 4.254 -99.200 -91.000 TYR 9 0.840 1.341 -5.513 -8.828 -99.200 -91.000 TYR 15 0.840 -3.361 3.474 -1.793 -99.200 -91.000 PHE 17 1.000 -4.210 -2.572 6.489 -99.200 -91.000 HIS 19 0.900 -8.578 -3.759 5.910 -99.200 -91.000 TRP 32 1.040 -11.061 4.043 -8.577 -99.200 -91.000 TRP6 32 1.020 -13.039 4.143 -9.927 -99.200 -91.000 HIS 37 0.900 -12.499 -2.643 2.915 -99.200 -91.000 PHE 44 1.000 -20.001 -13.351 6.452 -99.200 -91.000 HIS 62 0.900 -19.533 -2.261 -11.497 -99.200 -91.000 PHE 69 1.000 -1.224 -5.436 -14.413 -99.200 -91.000 TYR 72 0.840 -2.393 -8.738 -3.525 -99.200 -91.000 TRP 76 1.040 -10.944 -2.234 -8.415 -99.200 -91.000 TRP6 76 1.020 -8.664 -2.081 -9.137 -99.200 -91.000 PHE 89 1.000 -25.954 -1.335 9.365 -99.200 -91.000 TYR 92 0.840 -18.784 0.731 11.779 -99.200 -91.000 PHE 99 1.000 -11.882 3.829 5.896 -99.200 -91.000 PHE 101 1.000 -1.155 7.018 4.664 -99.200 -91.000 HIS 116 0.900 6.841 -9.545 -5.632 -99.200 -91.000 HIS 117 0.900 14.640 -10.940 -10.251 -99.200 -91.000 HIS 118 0.900 11.398 -10.624 -13.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3gA1 SER 2 H 0.52 0.02 0.03 -0.55 8.46 8.49 1l3gA1 SER 2 HA -0.15 0.08 0.25 -0.75 4.49 3.92 1l3gA1 SER 2 HB2 0.04 0.05 0.11 -0.04 3.95 4.10 1l3gA1 SER 2 HB3 0.11 -0.34 0.21 -0.04 3.93 3.87 1l3gA1 ASN 3 H 0.21 0.20 0.07 -0.55 8.53 8.46 1l3gA1 ASN 3 HA 0.38 0.06 0.35 -0.75 4.76 4.79 1l3gA1 ASN 3 HB2 0.14 0.03 -0.00 -0.04 2.88 3.01 1l3gA1 ASN 3 HB3 0.15 0.07 0.02 -0.04 2.79 2.99 1l3gA1 ASN 3 HD21 0.07 0.02 0.01 -0.04 7.03 7.09 1l3gA1 ASN 3 HD22 0.08 0.06 -0.01 -0.04 7.74 7.84 1l3gA1 GLN 4 H 0.41 -0.06 -0.51 -0.55 8.47 7.76 1l3gA1 GLN 4 HA -0.63 0.07 0.32 -0.75 4.36 3.37 1l3gA1 GLN 4 HB2 -0.53 -0.11 0.12 -0.04 2.15 1.60 1l3gA1 GLN 4 HB3 -1.09 0.01 0.12 -0.04 2.02 1.01 1l3gA1 GLN 4 HG2 -0.19 0.00 -0.01 -0.04 2.40 2.17 1l3gA1 GLN 4 HG3 -0.11 0.00 0.03 -0.04 2.39 2.27 1l3gA1 GLN 4 HE21 -0.26 -0.07 0.00 -0.04 6.97 6.60 1l3gA1 GLN 4 HE22 0.63 0.03 -0.04 -0.04 7.69 8.28 1l3gA1 ILE 5 H -0.53 0.26 0.27 -0.55 8.25 7.70 1l3gA1 ILE 5 HA -0.45 0.12 0.82 -0.75 4.18 3.91 1l3gA1 ILE 5 HB -0.07 0.04 0.21 -0.04 1.89 2.03 1l3gA1 ILE 5 HG12 0.25 -0.01 -0.06 -0.04 1.49 1.63 1l3gA1 ILE 5 HG13 0.81 0.00 -0.34 -0.04 1.21 1.64 1l3gA1 ILE 5 HG23 -0.17 -0.02 -0.01 -0.04 0.93 0.69 1l3gA1 ILE 5 HD13 -0.16 -0.03 0.04 -0.04 0.88 0.69 1l3gA1 TYR 6 H -0.40 0.40 0.10 -0.55 8.29 7.84 1l3gA1 TYR 6 HA -0.09 0.19 0.71 -0.75 4.56 4.61 1l3gA1 TYR 6 HB2 -0.15 0.10 0.16 -0.04 3.06 3.13 1l3gA1 TYR 6 HB3 -0.10 -0.05 0.08 -0.04 2.98 2.86 1l3gA1 TYR 6 HD2 -0.13 0.06 -0.11 -0.04 7.15 6.93 1l3gA1 TYR 6 HE2 -0.11 0.00 -0.08 -0.04 6.85 6.62 1l3gA1 SER 7 H 0.06 0.11 0.28 -0.55 8.46 8.36 1l3gA1 SER 7 HA -0.11 0.23 0.99 -0.75 4.49 4.84 1l3gA1 SER 7 HB2 -0.07 0.06 0.08 -0.04 3.95 3.97 1l3gA1 SER 7 HB3 -0.00 0.03 0.18 -0.04 3.93 4.09 1l3gA1 ALA 8 H -0.17 0.55 0.39 -0.55 8.40 8.62 1l3gA1 ALA 8 HA -0.15 0.17 0.75 -0.75 4.34 4.36 1l3gA1 ALA 8 HB3 0.03 0.01 -0.13 -0.04 1.41 1.28 1l3gA1 ARG 9 H -0.56 0.25 0.12 -0.55 8.46 7.72 1l3gA1 ARG 9 HA -0.21 0.06 0.97 -0.75 4.34 4.41 1l3gA1 ARG 9 HB2 -0.16 0.03 -0.05 -0.04 1.90 1.67 1l3gA1 ARG 9 HB3 -0.22 0.00 -0.05 -0.04 1.80 1.49 1l3gA1 ARG 9 HG2 -0.20 0.03 0.01 -0.04 1.67 1.47 1l3gA1 ARG 9 HG3 -0.27 -0.01 -0.33 -0.04 1.67 1.02 1l3gA1 ARG 9 HD2 -0.11 -0.06 -0.34 -0.04 3.22 2.68 1l3gA1 ARG 9 HD3 -0.10 0.04 -0.13 -0.04 3.22 2.98 1l3gA1 TYR 10 H -0.10 0.68 0.21 -0.55 8.29 8.52 1l3gA1 TYR 10 HA -0.08 0.17 0.79 -0.75 4.56 4.68 1l3gA1 TYR 10 HB2 -0.03 -0.04 -0.02 -0.04 3.06 2.94 1l3gA1 TYR 10 HB3 -0.03 -0.05 0.09 -0.04 2.98 2.96 1l3gA1 TYR 10 HD2 0.27 -0.07 -0.01 -0.04 7.15 7.30 1l3gA1 TYR 10 HE2 0.17 0.02 -0.01 -0.04 6.85 6.98 1l3gA1 SER 11 H -2.98 0.21 0.14 -0.55 8.46 5.28 1l3gA1 SER 11 HA -1.16 0.08 0.34 -0.75 4.49 2.99 1l3gA1 SER 11 HB2 -0.38 0.04 0.07 -0.04 3.95 3.65 1l3gA1 SER 11 HB3 -0.68 -0.11 -0.63 -0.04 3.93 2.47 1l3gA1 GLY 12 H -0.21 0.04 -0.40 -0.55 8.43 7.32 1l3gA1 GLY 12 HA2 -0.05 0.00 0.23 -0.51 4.01 3.68 1l3gA1 GLY 12 HA3 -0.06 0.11 0.40 -0.51 4.01 3.95 1l3gA1 VAL 13 H -0.19 0.42 -0.92 -0.55 8.24 7.00 1l3gA1 VAL 13 HA -0.07 0.14 0.94 -0.75 4.13 4.39 1l3gA1 VAL 13 HB -0.08 -0.07 0.05 -0.04 2.12 1.99 1l3gA1 VAL 13 HG13 -0.08 -0.03 0.09 -0.04 0.97 0.92 1l3gA1 VAL 13 HG23 -0.12 -0.04 -0.13 -0.04 0.95 0.61 1l3gA1 ASP 14 H -0.07 0.14 0.21 -0.55 8.40 8.13 1l3gA1 ASP 14 HA -0.13 -0.07 0.94 -0.75 4.63 4.61 1l3gA1 ASP 14 HB2 -0.12 -0.03 0.12 -0.04 2.71 2.63 1l3gA1 ASP 14 HB3 -0.10 -0.05 0.19 -0.04 2.70 2.70 1l3gA1 VAL 15 H -0.12 0.72 0.44 -0.55 8.24 8.73 1l3gA1 VAL 15 HA -0.02 0.25 0.84 -0.75 4.13 4.45 1l3gA1 VAL 15 HB 0.30 -0.64 0.34 -0.04 2.12 2.09 1l3gA1 VAL 15 HG13 0.30 -0.04 -0.56 -0.04 0.97 0.64 1l3gA1 VAL 15 HG23 0.17 -0.03 -0.19 -0.04 0.95 0.86 1l3gA1 TYR 16 H 0.31 0.03 0.26 -0.55 8.29 8.34 1l3gA1 TYR 16 HA -0.00 0.27 0.99 -0.75 4.56 5.06 1l3gA1 TYR 16 HB2 -0.01 -0.04 0.02 -0.04 3.06 3.00 1l3gA1 TYR 16 HB3 -0.05 0.09 -0.01 -0.04 2.98 2.97 1l3gA1 TYR 16 HD2 -0.03 -0.02 -0.07 -0.04 7.15 6.99 1l3gA1 TYR 16 HE2 -0.02 0.02 -0.13 -0.04 6.85 6.68 1l3gA1 GLU 17 H 0.04 0.54 0.16 -0.55 8.60 8.80 1l3gA1 GLU 17 HA 0.01 0.34 0.75 -0.75 4.29 4.64 1l3gA1 GLU 17 HB2 -0.18 -0.01 0.01 -0.04 2.09 1.87 1l3gA1 GLU 17 HB3 -0.42 -0.07 -0.16 -0.04 1.99 1.30 1l3gA1 GLU 17 HG2 -0.03 -0.09 -0.31 -0.04 2.34 1.87 1l3gA1 GLU 17 HG3 0.00 0.05 -0.20 -0.04 2.34 2.15 1l3gA1 PHE 18 H 0.14 0.37 0.31 -0.55 8.34 8.61 1l3gA1 PHE 18 HA -0.12 0.27 1.03 -0.75 4.62 5.05 1l3gA1 PHE 18 HB2 -0.08 -0.06 -0.09 -0.04 3.15 2.88 1l3gA1 PHE 18 HB3 -0.00 -0.07 0.02 -0.04 3.06 2.96 1l3gA1 PHE 18 HD2 -0.03 -0.03 -0.07 -0.04 7.28 7.11 1l3gA1 PHE 18 HE2 -0.11 -0.24 -0.42 -0.04 7.38 6.57 1l3gA1 PHE 18 HZ -0.08 -0.77 -3.00 -0.04 7.32 3.43 1l3gA1 ILE 19 H 0.38 0.15 0.15 -0.55 8.25 8.38 1l3gA1 ILE 19 HA 0.23 0.19 -0.32 -0.75 4.18 3.53 1l3gA1 ILE 19 HB 0.15 -0.01 0.09 -0.04 1.89 2.08 1l3gA1 ILE 19 HG12 0.03 -0.08 0.07 -0.04 1.49 1.47 1l3gA1 ILE 19 HG13 0.03 0.01 0.03 -0.04 1.21 1.24 1l3gA1 ILE 19 HG23 0.10 -0.00 -0.04 -0.04 0.93 0.94 1l3gA1 ILE 19 HD13 0.10 -0.00 -0.13 -0.04 0.88 0.80 1l3gA1 HIS 20 H 0.23 0.36 0.40 -0.55 8.41 8.85 1l3gA1 HIS 20 HA 0.04 0.21 0.67 -0.75 4.63 4.79 1l3gA1 HIS 20 HB2 0.16 0.06 -0.07 -0.04 3.26 3.38 1l3gA1 HIS 20 HB3 0.15 -0.32 0.22 -0.04 3.20 3.21 1l3gA1 HIS 20 HD2 -0.00 -0.05 -0.16 -0.04 6.97 6.71 1l3gA1 HIS 20 HE1 -2.19 -0.00 -0.06 -0.04 7.75 5.45 1l3gA1 SER 21 H 0.20 0.20 0.16 -0.55 8.46 8.47 1l3gA1 SER 21 HA 0.07 0.15 0.47 -0.75 4.49 4.43 1l3gA1 SER 21 HB2 -0.00 0.07 0.27 -0.04 3.95 4.24 1l3gA1 SER 21 HB3 0.04 0.01 -0.13 -0.04 3.93 3.81 1l3gA1 THR 22 H 0.15 0.04 -0.22 -0.55 8.28 7.70 1l3gA1 THR 22 HA 0.08 0.17 0.57 -0.75 4.39 4.46 1l3gA1 THR 22 HB 0.13 -0.03 -0.12 -0.04 4.32 4.25 1l3gA1 THR 22 HG23 0.06 0.04 0.05 -0.04 1.22 1.33 1l3gA1 GLY 23 H 0.14 0.18 -0.82 -0.55 8.43 7.38 1l3gA1 GLY 23 HA2 0.12 0.09 0.30 -0.51 4.01 4.01 1l3gA1 GLY 23 HA3 0.11 0.15 0.72 -0.51 4.01 4.48 1l3gA1 SER 24 H 0.17 0.16 0.12 -0.55 8.46 8.36 1l3gA1 SER 24 HA 0.18 0.07 -0.18 -0.75 4.49 3.79 1l3gA1 SER 24 HB2 0.47 0.01 0.05 -0.04 3.95 4.45 1l3gA1 SER 24 HB3 0.01 -0.04 -0.16 -0.04 3.93 3.69 1l3gA1 ILE 25 H 0.16 0.26 0.41 -0.55 8.25 8.52 1l3gA1 ILE 25 HA 0.07 0.25 0.95 -0.75 4.18 4.69 1l3gA1 ILE 25 HB -0.12 -0.04 0.17 -0.04 1.89 1.85 1l3gA1 ILE 25 HG12 -0.01 -0.17 -0.06 -0.04 1.49 1.21 1l3gA1 ILE 25 HG13 0.13 0.05 -0.58 -0.04 1.21 0.77 1l3gA1 ILE 25 HG23 -0.25 0.01 0.02 -0.04 0.93 0.67 1l3gA1 ILE 25 HD13 0.06 0.00 -0.18 -0.04 0.88 0.72 1l3gA1 MET 26 H 0.07 0.12 -0.19 -0.55 8.47 7.92 1l3gA1 MET 26 HA 0.15 0.96 0.89 -0.75 4.52 5.76 1l3gA1 MET 26 HB2 0.17 -0.11 -0.24 -0.04 2.15 1.92 1l3gA1 MET 26 HB3 -0.06 -0.12 -0.05 -0.04 2.03 1.77 1l3gA1 MET 26 HG2 0.27 0.05 -0.11 -0.04 2.63 2.81 1l3gA1 MET 26 HG3 0.21 0.03 0.00 -0.04 2.56 2.76 1l3gA1 MET 26 HE3 0.27 0.04 -0.08 -0.04 2.10 2.29 1l3gA1 LYS 27 H 0.34 0.07 0.27 -0.55 8.42 8.54 1l3gA1 LYS 27 HA 0.54 0.29 0.75 -0.75 4.32 5.15 1l3gA1 LYS 27 HB2 0.59 0.00 0.01 -0.04 1.87 2.43 1l3gA1 LYS 27 HB3 0.48 -0.00 -0.10 -0.04 1.79 2.13 1l3gA1 LYS 27 HG2 0.15 0.31 -0.12 -0.04 1.46 1.76 1l3gA1 LYS 27 HG3 0.17 0.05 0.10 -0.04 1.46 1.74 1l3gA1 LYS 27 HD2 -0.28 -0.01 -0.11 -0.04 1.69 1.25 1l3gA1 LYS 27 HD3 -0.19 -0.02 -0.12 -0.04 1.68 1.31 1l3gA1 LYS 27 HE2 -0.07 0.01 -0.13 -0.04 2.99 2.76 1l3gA1 LYS 27 HE3 -0.17 -0.05 -0.18 -0.04 2.99 2.55 1l3gA1 ARG 28 H 0.32 0.17 0.16 -0.55 8.46 8.55 1l3gA1 ARG 28 HA -0.08 0.17 0.57 -0.75 4.34 4.25 1l3gA1 ARG 28 HB2 -1.14 0.07 0.06 -0.04 1.90 0.85 1l3gA1 ARG 28 HB3 0.06 -0.18 0.06 -0.04 1.80 1.70 1l3gA1 ARG 28 HG2 -0.85 -0.02 -0.02 -0.04 1.67 0.74 1l3gA1 ARG 28 HG3 -0.46 0.03 0.06 -0.04 1.67 1.25 1l3gA1 ARG 28 HD2 -1.02 0.07 -0.06 -0.04 3.22 2.17 1l3gA1 ARG 28 HD3 -2.71 -0.03 -0.09 -0.04 3.22 0.35 1l3gA1 LYS 29 H 0.02 0.35 0.27 -0.55 8.42 8.51 1l3gA1 LYS 29 HA 0.16 0.08 0.39 -0.75 4.32 4.20 1l3gA1 LYS 29 HB2 -0.03 0.32 0.27 -0.04 1.87 2.39 1l3gA1 LYS 29 HB3 -0.01 -0.17 0.26 -0.04 1.79 1.83 1l3gA1 LYS 29 HG2 0.03 0.03 -0.21 -0.04 1.46 1.27 1l3gA1 LYS 29 HG3 0.04 0.04 0.05 -0.04 1.46 1.55 1l3gA1 LYS 29 HD2 -0.04 0.03 0.06 -0.04 1.69 1.70 1l3gA1 LYS 29 HD3 -0.04 -0.25 0.16 -0.04 1.68 1.51 1l3gA1 LYS 29 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 1l3gA1 LYS 29 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1l3gA1 LYS 30 H 0.01 0.04 -0.10 -0.55 8.42 7.82 1l3gA1 LYS 30 HA 0.06 0.10 0.36 -0.75 4.32 4.09 1l3gA1 LYS 30 HB2 0.06 -0.16 0.08 -0.04 1.87 1.80 1l3gA1 LYS 30 HB3 0.09 0.08 0.02 -0.04 1.79 1.93 1l3gA1 LYS 30 HG2 -0.07 -0.09 0.10 -0.04 1.46 1.36 1l3gA1 LYS 30 HG3 -0.07 0.06 0.03 -0.04 1.46 1.44 1l3gA1 LYS 30 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1l3gA1 LYS 30 HD3 -0.03 0.06 0.03 -0.04 1.68 1.70 1l3gA1 LYS 30 HE2 0.04 0.02 0.05 -0.04 2.99 3.06 1l3gA1 LYS 30 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1l3gA1 ASP 31 H 0.60 -0.03 -0.22 -0.55 8.40 8.21 1l3gA1 ASP 31 HA 0.04 0.27 0.81 -0.75 4.63 5.00 1l3gA1 ASP 31 HB2 0.78 -0.03 -0.05 -0.04 2.71 3.37 1l3gA1 ASP 31 HB3 -1.53 -0.09 -0.03 -0.04 2.70 1.02 1l3gA1 ASP 32 H 0.28 0.21 -0.36 -0.55 8.40 7.98 1l3gA1 ASP 32 HA 0.30 0.07 0.27 -0.75 4.63 4.51 1l3gA1 ASP 32 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.73 1l3gA1 ASP 32 HB3 0.03 -0.01 0.08 -0.04 2.70 2.75 1l3gA1 TRP 33 H 0.79 -0.04 0.03 -0.55 7.97 8.21 1l3gA1 TRP 33 HA -0.02 0.14 0.63 -0.75 4.62 4.62 1l3gA1 TRP 33 HB2 -0.31 -0.21 -0.08 -0.04 3.23 2.60 1l3gA1 TRP 33 HB3 -0.14 0.08 -0.44 -0.04 3.23 2.70 1l3gA1 TRP 33 HD1 -0.15 0.04 -0.15 -0.04 7.22 6.92 1l3gA1 TRP 33 HE1 -0.15 -0.14 -0.01 -0.04 10.20 9.86 1l3gA1 TRP 33 HE3 -0.16 0.26 -0.08 -0.04 7.59 7.57 1l3gA1 TRP 33 HZ2 -0.12 0.02 -0.04 -0.04 7.44 7.26 1l3gA1 TRP 33 HZ3 -0.09 -0.03 0.02 -0.04 7.13 6.99 1l3gA1 TRP 33 HH2 -0.09 0.03 -0.02 -0.04 7.19 7.08 1l3gA1 VAL 34 H 0.24 1.03 0.60 -0.55 8.24 9.57 1l3gA1 VAL 34 HA 0.16 0.33 1.00 -0.75 4.13 4.87 1l3gA1 VAL 34 HB 0.02 0.10 -0.07 -0.04 2.12 2.13 1l3gA1 VAL 34 HG13 0.14 0.00 -0.14 -0.04 0.97 0.93 1l3gA1 VAL 34 HG23 -0.16 0.00 -0.10 -0.04 0.95 0.65 1l3gA1 ASN 35 H 0.11 0.34 0.17 -0.55 8.53 8.61 1l3gA1 ASN 35 HA 0.23 0.04 -0.60 -0.75 4.76 3.67 1l3gA1 ASN 35 HB2 0.05 -0.09 0.29 -0.04 2.88 3.08 1l3gA1 ASN 35 HB3 0.08 -0.06 0.31 -0.04 2.79 3.08 1l3gA1 ASN 35 HD21 0.07 0.06 0.14 -0.04 7.03 7.26 1l3gA1 ASN 35 HD22 0.03 -0.05 0.06 -0.04 7.74 7.74 1l3gA1 ALA 36 H 0.24 1.26 0.83 -0.55 8.40 10.19 1l3gA1 ALA 36 HA 0.16 -0.01 0.31 -0.75 4.34 4.04 1l3gA1 ALA 36 HB3 0.15 0.03 0.11 -0.04 1.41 1.65 1l3gA1 THR 37 H 0.11 0.17 -0.63 -0.55 8.28 7.39 1l3gA1 THR 37 HA 0.05 -0.06 0.43 -0.75 4.39 4.06 1l3gA1 THR 37 HB 0.07 0.08 0.08 -0.04 4.32 4.51 1l3gA1 THR 37 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 1l3gA1 HIS 38 H 0.18 0.42 -0.03 -0.55 8.41 8.44 1l3gA1 HIS 38 HA 0.04 -0.11 0.33 -0.75 4.63 4.13 1l3gA1 HIS 38 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.24 1l3gA1 HIS 38 HB3 -0.01 0.14 0.16 -0.04 3.20 3.45 1l3gA1 HIS 38 HD2 -0.40 -0.02 -0.06 -0.04 6.97 6.44 1l3gA1 HIS 38 HE1 -0.06 -0.01 -0.23 -0.04 7.75 7.41 1l3gA1 ILE 39 H 0.14 0.23 -0.68 -0.55 8.25 7.39 1l3gA1 ILE 39 HA -0.27 0.02 0.55 -0.75 4.18 3.73 1l3gA1 ILE 39 HB 0.16 0.00 0.05 -0.04 1.89 2.06 1l3gA1 ILE 39 HG12 0.18 0.04 -0.10 -0.04 1.49 1.57 1l3gA1 ILE 39 HG13 0.12 -0.04 -0.12 -0.04 1.21 1.13 1l3gA1 ILE 39 HG23 0.07 0.01 -0.31 -0.04 0.93 0.66 1l3gA1 ILE 39 HD13 0.43 0.02 -0.29 -0.04 0.88 0.99 1l3gA1 LEU 40 H 0.03 1.41 0.31 -0.55 8.37 9.57 1l3gA1 LEU 40 HA -0.03 0.17 0.61 -0.75 4.35 4.35 1l3gA1 LEU 40 HB2 0.03 0.13 0.07 -0.04 1.64 1.84 1l3gA1 LEU 40 HB3 -0.00 -0.06 -0.13 -0.04 1.64 1.41 1l3gA1 LEU 40 HG 0.03 0.01 -0.08 -0.04 1.64 1.57 1l3gA1 LEU 40 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 1l3gA1 LEU 40 HD23 0.03 -0.04 -0.29 -0.04 0.89 0.55 1l3gA1 LYS 41 H 0.01 0.09 0.30 -0.55 8.42 8.26 1l3gA1 LYS 41 HA -0.04 0.09 0.19 -0.75 4.32 3.81 1l3gA1 LYS 41 HB2 0.03 -0.07 0.05 -0.04 1.87 1.83 1l3gA1 LYS 41 HB3 0.04 0.10 0.04 -0.04 1.79 1.93 1l3gA1 LYS 41 HG2 0.07 -0.16 -0.25 -0.04 1.46 1.08 1l3gA1 LYS 41 HG3 0.06 -0.00 -0.12 -0.04 1.46 1.35 1l3gA1 LYS 41 HD2 0.08 -0.01 -0.33 -0.04 1.69 1.39 1l3gA1 LYS 41 HD3 0.06 0.11 -0.83 -0.04 1.68 0.98 1l3gA1 LYS 41 HE2 0.14 -0.06 -0.11 -0.04 2.99 2.92 1l3gA1 LYS 41 HE3 0.15 -0.16 -0.04 -0.04 2.99 2.90 1l3gA1 ALA 42 H -0.06 0.36 -0.64 -0.55 8.40 7.50 1l3gA1 ALA 42 HA 0.01 -0.05 0.38 -0.75 4.34 3.93 1l3gA1 ALA 42 HB3 -0.14 -0.03 0.06 -0.04 1.41 1.25 1l3gA1 ALA 43 H -0.15 0.25 -0.64 -0.55 8.40 7.31 1l3gA1 ALA 43 HA -0.21 0.16 0.87 -0.75 4.34 4.41 1l3gA1 ALA 43 HB3 -0.12 0.05 0.13 -0.04 1.41 1.44 1l3gA1 ASN 44 H -0.34 0.09 -0.05 -0.55 8.53 7.69 1l3gA1 ASN 44 HA -0.70 0.16 0.85 -0.75 4.76 4.32 1l3gA1 ASN 44 HB2 -0.15 -0.15 0.08 -0.04 2.88 2.62 1l3gA1 ASN 44 HB3 -0.20 0.02 -0.06 -0.04 2.79 2.52 1l3gA1 ASN 44 HD21 -0.06 -0.90 0.09 -0.04 7.03 6.12 1l3gA1 ASN 44 HD22 -0.10 -0.07 -0.06 -0.04 7.74 7.47 1l3gA1 PHE 45 H -0.45 0.28 0.01 -0.55 8.34 7.63 1l3gA1 PHE 45 HA 0.00 0.11 0.40 -0.75 4.62 4.37 1l3gA1 PHE 45 HB2 -0.00 0.08 -0.01 -0.04 3.15 3.18 1l3gA1 PHE 45 HB3 -0.00 -0.03 0.02 -0.04 3.06 3.01 1l3gA1 PHE 45 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 1l3gA1 PHE 45 HE2 -0.01 0.03 -0.08 -0.04 7.38 7.27 1l3gA1 PHE 45 HZ -0.02 0.02 -0.07 -0.04 7.32 7.21 1l3gA1 ALA 46 H 0.15 0.19 0.09 -0.55 8.40 8.29 1l3gA1 ALA 46 HA 0.05 0.04 0.70 -0.75 4.34 4.37 1l3gA1 ALA 46 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1l3gA1 LYS 47 H 0.06 0.13 0.18 -0.55 8.42 8.23 1l3gA1 LYS 47 HA 0.04 0.28 0.78 -0.75 4.32 4.67 1l3gA1 LYS 47 HB2 0.10 0.16 -0.09 -0.04 1.87 2.00 1l3gA1 LYS 47 HB3 0.05 -0.15 0.15 -0.04 1.79 1.80 1l3gA1 LYS 47 HG2 0.04 0.11 0.11 -0.04 1.46 1.68 1l3gA1 LYS 47 HG3 0.06 0.06 -0.11 -0.04 1.46 1.43 1l3gA1 LYS 47 HD2 0.03 -0.13 0.09 -0.04 1.69 1.64 1l3gA1 LYS 47 HD3 0.02 0.04 0.06 -0.04 1.68 1.76 1l3gA1 LYS 47 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 1l3gA1 LYS 47 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 1l3gA1 ALA 48 H 0.03 0.26 0.16 -0.55 8.40 8.30 1l3gA1 ALA 48 HA 0.02 0.09 0.37 -0.75 4.34 4.06 1l3gA1 ALA 48 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1l3gA1 LYS 49 H 0.03 0.03 -0.56 -0.55 8.42 7.36 1l3gA1 LYS 49 HA 0.01 0.08 0.47 -0.75 4.32 4.12 1l3gA1 LYS 49 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 1l3gA1 LYS 49 HB3 -0.00 0.12 0.02 -0.04 1.79 1.89 1l3gA1 LYS 49 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 1l3gA1 LYS 49 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 1l3gA1 LYS 49 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1l3gA1 LYS 49 HD3 -0.02 0.10 0.04 -0.04 1.68 1.76 1l3gA1 LYS 49 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1l3gA1 LYS 49 HE3 -0.01 -0.06 0.07 -0.04 2.99 2.95 1l3gA1 ARG 50 H 0.02 0.05 0.02 -0.55 8.46 8.00 1l3gA1 ARG 50 HA 0.01 0.01 0.32 -0.75 4.34 3.92 1l3gA1 ARG 50 HB2 0.03 -0.02 0.43 -0.04 1.90 2.30 1l3gA1 ARG 50 HB3 0.03 0.07 0.01 -0.04 1.80 1.87 1l3gA1 ARG 50 HG2 0.03 -0.03 -0.06 -0.04 1.67 1.57 1l3gA1 ARG 50 HG3 0.03 -0.07 0.00 -0.04 1.67 1.59 1l3gA1 ARG 50 HD2 -0.00 -0.14 -0.25 -0.04 3.22 2.78 1l3gA1 ARG 50 HD3 -0.00 -0.07 -0.17 -0.04 3.22 2.93 1l3gA1 THR 51 H 0.02 0.39 -0.57 -0.55 8.28 7.56 1l3gA1 THR 51 HA 0.02 0.03 0.37 -0.75 4.39 4.06 1l3gA1 THR 51 HB 0.02 0.01 0.09 -0.04 4.32 4.39 1l3gA1 THR 51 HG23 0.01 0.04 -0.22 -0.04 1.22 1.00 1l3gA1 ARG 52 H 0.01 0.36 -0.18 -0.55 8.46 8.10 1l3gA1 ARG 52 HA 0.00 0.13 0.71 -0.75 4.34 4.42 1l3gA1 ARG 52 HB2 0.00 0.13 0.26 -0.04 1.90 2.25 1l3gA1 ARG 52 HB3 -0.00 0.01 0.06 -0.04 1.80 1.83 1l3gA1 ARG 52 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 1l3gA1 ARG 52 HG3 0.00 0.00 -0.02 -0.04 1.67 1.61 1l3gA1 ARG 52 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1l3gA1 ARG 52 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 1l3gA1 ILE 53 H -0.00 0.47 0.23 -0.55 8.25 8.40 1l3gA1 ILE 53 HA -0.00 0.04 0.32 -0.75 4.18 3.78 1l3gA1 ILE 53 HB -0.01 0.07 -0.04 -0.04 1.89 1.87 1l3gA1 ILE 53 HG12 -0.01 -0.02 0.10 -0.04 1.49 1.52 1l3gA1 ILE 53 HG13 -0.02 0.04 0.01 -0.04 1.21 1.19 1l3gA1 ILE 53 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 1l3gA1 ILE 53 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 1l3gA1 LEU 54 H 0.01 0.25 -0.46 -0.55 8.37 7.62 1l3gA1 LEU 54 HA 0.03 -0.00 0.40 -0.75 4.35 4.02 1l3gA1 LEU 54 HB2 0.03 -0.17 0.13 -0.04 1.64 1.59 1l3gA1 LEU 54 HB3 0.03 0.39 0.24 -0.04 1.64 2.26 1l3gA1 LEU 54 HG 0.07 0.03 -0.13 -0.04 1.64 1.56 1l3gA1 LEU 54 HD13 0.09 -0.04 0.01 -0.04 0.93 0.95 1l3gA1 LEU 54 HD23 0.06 -0.04 -0.08 -0.04 0.89 0.79 1l3gA1 GLU 55 H 0.01 0.34 -0.24 -0.55 8.60 8.17 1l3gA1 GLU 55 HA -0.05 -0.05 0.40 -0.75 4.29 3.84 1l3gA1 GLU 55 HB2 0.00 0.62 0.38 -0.04 2.09 3.06 1l3gA1 GLU 55 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 1l3gA1 GLU 55 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 1l3gA1 GLU 55 HG3 0.03 -0.08 0.09 -0.04 2.34 2.34 1l3gA1 LYS 56 H -0.02 1.10 -0.15 -0.55 8.42 8.80 1l3gA1 LYS 56 HA -0.05 0.01 0.41 -0.75 4.32 3.93 1l3gA1 LYS 56 HB2 -0.01 0.04 -0.04 -0.04 1.87 1.82 1l3gA1 LYS 56 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 1l3gA1 LYS 56 HG2 -0.01 0.12 0.03 -0.04 1.46 1.56 1l3gA1 LYS 56 HG3 -0.01 -0.07 -0.11 -0.04 1.46 1.23 1l3gA1 LYS 56 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.64 1l3gA1 LYS 56 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.51 1l3gA1 LYS 56 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1l3gA1 LYS 56 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1l3gA1 GLU 57 H -0.01 0.42 -0.31 -0.55 8.60 8.16 1l3gA1 GLU 57 HA 0.01 0.04 0.56 -0.75 4.29 4.15 1l3gA1 GLU 57 HB2 0.02 -0.10 0.10 -0.04 2.09 2.07 1l3gA1 GLU 57 HB3 0.02 0.41 0.41 -0.04 1.99 2.78 1l3gA1 GLU 57 HG2 0.05 -0.13 -0.05 -0.04 2.34 2.17 1l3gA1 GLU 57 HG3 0.06 0.07 -0.60 -0.04 2.34 1.83 1l3gA1 VAL 58 H 0.01 1.26 0.21 -0.55 8.24 9.17 1l3gA1 VAL 58 HA 0.15 0.21 0.62 -0.75 4.13 4.35 1l3gA1 VAL 58 HB 0.13 -0.07 0.10 -0.04 2.12 2.23 1l3gA1 VAL 58 HG13 0.13 0.04 -0.23 -0.04 0.97 0.87 1l3gA1 VAL 58 HG23 0.33 -0.01 -0.04 -0.04 0.95 1.18 1l3gA1 LEU 59 H -0.29 0.25 0.12 -0.55 8.37 7.91 1l3gA1 LEU 59 HA -4.27 -0.07 0.35 -0.75 4.35 -0.39 1l3gA1 LEU 59 HB2 -0.34 -0.28 0.33 -0.04 1.64 1.30 1l3gA1 LEU 59 HB3 -0.25 -0.04 0.25 -0.04 1.64 1.56 1l3gA1 LEU 59 HG -0.17 -0.08 0.06 -0.04 1.64 1.41 1l3gA1 LEU 59 HD13 -0.05 -0.04 -0.07 -0.04 0.93 0.74 1l3gA1 LEU 59 HD23 -0.05 0.03 -0.57 -0.04 0.89 0.26 1l3gA1 LYS 60 H -0.13 0.19 -0.70 -0.55 8.42 7.23 1l3gA1 LYS 60 HA 0.06 0.05 0.62 -0.75 4.32 4.29 1l3gA1 LYS 60 HB2 -0.02 0.12 0.04 -0.04 1.87 1.98 1l3gA1 LYS 60 HB3 0.02 0.02 -0.06 -0.04 1.79 1.72 1l3gA1 LYS 60 HG2 0.03 -0.04 0.07 -0.04 1.46 1.47 1l3gA1 LYS 60 HG3 0.02 -0.02 0.01 -0.04 1.46 1.42 1l3gA1 LYS 60 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1l3gA1 LYS 60 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1l3gA1 LYS 60 HE2 0.00 0.16 0.03 -0.04 2.99 3.14 1l3gA1 LYS 60 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1l3gA1 GLU 61 H 0.07 0.12 -0.40 -0.55 8.60 7.84 1l3gA1 GLU 61 HA 0.09 0.04 0.80 -0.75 4.29 4.46 1l3gA1 GLU 61 HB2 0.06 -0.11 0.09 -0.04 2.09 2.09 1l3gA1 GLU 61 HB3 0.07 0.75 0.39 -0.04 1.99 3.16 1l3gA1 GLU 61 HG2 0.15 -0.09 0.15 -0.04 2.34 2.51 1l3gA1 GLU 61 HG3 0.15 -0.02 -0.03 -0.04 2.34 2.39 1l3gA1 THR 62 H 0.18 0.23 -0.01 -0.55 8.28 8.14 1l3gA1 THR 62 HA 0.34 0.01 0.27 -0.75 4.39 4.25 1l3gA1 THR 62 HB 0.73 -0.09 0.22 -0.04 4.32 5.14 1l3gA1 THR 62 HG23 0.11 0.00 0.07 -0.04 1.22 1.37 1l3gA1 HIS 63 H 0.45 0.19 -0.35 -0.55 8.41 8.16 1l3gA1 HIS 63 HA 0.26 0.24 0.75 -0.75 4.63 5.13 1l3gA1 HIS 63 HB2 0.14 -0.09 -0.21 -0.04 3.26 3.07 1l3gA1 HIS 63 HB3 0.13 -0.25 -0.45 -0.04 3.20 2.60 1l3gA1 HIS 63 HD2 0.08 -0.07 -0.09 -0.04 6.97 6.85 1l3gA1 HIS 63 HE1 0.07 0.11 0.22 -0.04 7.75 8.10 1l3gA1 GLU 64 H 0.47 0.43 0.12 -0.55 8.60 9.08 1l3gA1 GLU 64 HA 0.05 0.16 0.84 -0.75 4.29 4.58 1l3gA1 GLU 64 HB2 -0.38 -0.03 0.02 -0.04 2.09 1.66 1l3gA1 GLU 64 HB3 0.68 -0.01 -0.13 -0.04 1.99 2.48 1l3gA1 GLU 64 HG2 -0.85 -0.07 -0.13 -0.04 2.34 1.26 1l3gA1 GLU 64 HG3 -0.27 0.07 -0.14 -0.04 2.34 1.97 1l3gA1 LYS 65 H 0.14 0.15 0.11 -0.55 8.42 8.26 1l3gA1 LYS 65 HA 0.02 0.54 0.86 -0.75 4.32 4.99 1l3gA1 LYS 65 HB2 0.06 -0.04 0.13 -0.04 1.87 1.98 1l3gA1 LYS 65 HB3 0.03 -0.00 -0.01 -0.04 1.79 1.77 1l3gA1 LYS 65 HG2 0.12 0.01 -0.06 -0.04 1.46 1.49 1l3gA1 LYS 65 HG3 0.09 -0.00 -0.03 -0.04 1.46 1.48 1l3gA1 LYS 65 HD2 0.16 0.01 -0.44 -0.04 1.69 1.37 1l3gA1 LYS 65 HD3 0.14 -0.02 -0.15 -0.04 1.68 1.61 1l3gA1 LYS 65 HE2 0.01 0.14 0.03 -0.04 2.99 3.13 1l3gA1 LYS 65 HE3 0.04 -0.10 -0.19 -0.04 2.99 2.70 1l3gA1 VAL 66 H -0.22 0.30 0.30 -0.55 8.24 8.07 1l3gA1 VAL 66 HA -0.04 0.13 0.65 -0.75 4.13 4.12 1l3gA1 VAL 66 HB -0.39 -0.04 -0.04 -0.04 2.12 1.60 1l3gA1 VAL 66 HG13 -0.99 -0.06 0.17 -0.04 0.97 0.05 1l3gA1 VAL 66 HG23 -0.24 -0.11 -0.27 -0.04 0.95 0.29 1l3gA1 GLN 67 H 0.02 0.32 0.21 -0.55 8.47 8.48 1l3gA1 GLN 67 HA -0.06 0.11 0.76 -0.75 4.36 4.42 1l3gA1 GLN 67 HB2 -0.00 0.07 -0.18 -0.04 2.15 2.01 1l3gA1 GLN 67 HB3 -0.01 0.02 -0.07 -0.04 2.02 1.92 1l3gA1 GLN 67 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.32 1l3gA1 GLN 67 HG3 -0.04 0.11 0.06 -0.04 2.39 2.48 1l3gA1 GLN 67 HE21 -0.01 -0.03 -0.59 -0.04 6.97 6.30 1l3gA1 GLN 67 HE22 0.01 -0.00 -0.15 -0.04 7.69 7.51 1l3gA1 GLY 68 H -0.06 0.22 0.13 -0.55 8.43 8.17 1l3gA1 GLY 68 HA2 -0.09 0.08 0.35 -0.51 4.01 3.84 1l3gA1 GLY 68 HA3 -0.08 0.21 0.72 -0.51 4.01 4.35 1l3gA1 GLY 69 H -0.10 0.05 -0.37 -0.55 8.43 7.47 1l3gA1 GLY 69 HA2 -0.17 0.01 0.22 -0.51 4.01 3.56 1l3gA1 GLY 69 HA3 -0.19 0.27 0.73 -0.51 4.01 4.31 1l3gA1 PHE 70 H 0.03 0.21 -0.50 -0.55 8.34 7.53 1l3gA1 PHE 70 HA -0.08 0.12 0.73 -0.75 4.62 4.63 1l3gA1 PHE 70 HB2 -0.01 0.13 0.05 -0.04 3.15 3.29 1l3gA1 PHE 70 HB3 0.06 0.04 0.02 -0.04 3.06 3.14 1l3gA1 PHE 70 HD2 0.00 0.12 0.03 -0.04 7.28 7.40 1l3gA1 PHE 70 HE2 0.19 0.15 0.08 -0.04 7.38 7.76 1l3gA1 PHE 70 HZ 0.11 0.14 0.08 -0.04 7.32 7.61 1l3gA1 GLY 71 H 0.06 0.26 0.03 -0.55 8.43 8.23 1l3gA1 GLY 71 HA2 -0.13 0.02 0.24 -0.51 4.01 3.62 1l3gA1 GLY 71 HA3 -0.46 0.22 0.49 -0.51 4.01 3.75 1l3gA1 LYS 72 H -0.17 0.18 -0.41 -0.55 8.42 7.48 1l3gA1 LYS 72 HA -0.23 0.20 0.26 -0.75 4.32 3.80 1l3gA1 LYS 72 HB2 -0.20 -0.07 -0.13 -0.04 1.87 1.43 1l3gA1 LYS 72 HB3 -0.32 0.03 -0.11 -0.04 1.79 1.35 1l3gA1 LYS 72 HG2 -0.24 0.05 0.06 -0.04 1.46 1.29 1l3gA1 LYS 72 HG3 -0.27 0.02 -0.06 -0.04 1.46 1.10 1l3gA1 LYS 72 HD2 -0.57 0.08 -1.91 -0.04 1.69 -0.75 1l3gA1 LYS 72 HD3 -0.50 0.05 -0.18 -0.04 1.68 1.00 1l3gA1 LYS 72 HE2 -0.58 0.03 -0.12 -0.04 2.99 2.28 1l3gA1 LYS 72 HE3 -0.91 -0.13 -0.23 -0.04 2.99 1.67 1l3gA1 TYR 73 H -0.08 -0.12 -0.71 -0.55 8.29 6.83 1l3gA1 TYR 73 HA -0.05 0.23 0.46 -0.75 4.56 4.45 1l3gA1 TYR 73 HB2 -0.03 -0.14 -0.12 -0.04 3.06 2.73 1l3gA1 TYR 73 HB3 0.01 0.06 -0.37 -0.04 2.98 2.64 1l3gA1 TYR 73 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.01 1l3gA1 TYR 73 HE2 0.00 0.03 -0.07 -0.04 6.85 6.77 1l3gA1 GLN 74 H -0.24 0.09 -0.27 -0.55 8.47 7.50 1l3gA1 GLN 74 HA -0.04 0.02 0.80 -0.75 4.36 4.39 1l3gA1 GLN 74 HB2 -0.42 -0.05 -0.17 -0.04 2.15 1.47 1l3gA1 GLN 74 HB3 -0.01 0.00 -0.13 -0.04 2.02 1.84 1l3gA1 GLN 74 HG2 -0.87 -0.08 -0.07 -0.04 2.40 1.34 1l3gA1 GLN 74 HG3 -0.69 0.30 0.21 -0.04 2.39 2.16 1l3gA1 GLN 74 HE21 -4.51 0.09 -0.21 -0.04 6.97 2.31 1l3gA1 GLN 74 HE22 -6.01 -0.08 -0.10 -0.04 7.69 1.46 1l3gA1 GLY 75 H -0.54 0.47 0.07 -0.55 8.43 7.89 1l3gA1 GLY 75 HA2 -0.25 0.02 0.47 -0.51 4.01 3.74 1l3gA1 GLY 75 HA3 -0.15 0.12 0.44 -0.51 4.01 3.92 1l3gA1 THR 76 H -0.07 0.56 0.13 -0.55 8.28 8.35 1l3gA1 THR 76 HA 0.17 0.50 0.84 -0.75 4.39 5.14 1l3gA1 THR 76 HB 0.09 -0.23 0.17 -0.04 4.32 4.31 1l3gA1 THR 76 HG23 0.20 0.03 -0.02 -0.04 1.22 1.39 1l3gA1 TRP 77 H -0.03 0.26 -0.21 -0.55 7.97 7.44 1l3gA1 TRP 77 HA 0.13 -0.01 -1.26 -0.75 4.62 2.72 1l3gA1 TRP 77 HB2 0.24 -0.07 -0.53 -0.04 3.23 2.83 1l3gA1 TRP 77 HB3 0.11 0.04 -0.35 -0.04 3.23 2.99 1l3gA1 TRP 77 HD1 0.07 -0.20 0.20 -0.04 7.22 7.25 1l3gA1 TRP 77 HE1 -0.08 -0.19 -0.25 -0.04 10.20 9.64 1l3gA1 TRP 77 HE3 0.07 -0.05 -0.44 -0.04 7.59 7.13 1l3gA1 TRP 77 HZ2 -0.11 0.08 -0.21 -0.04 7.44 7.17 1l3gA1 TRP 77 HZ3 -0.01 0.06 -0.29 -0.04 7.13 6.85 1l3gA1 TRP 77 HH2 -0.09 0.04 -0.17 -0.04 7.19 6.94 1l3gA1 VAL 78 H 0.36 0.08 0.61 -0.55 8.24 8.75 1l3gA1 VAL 78 HA 0.44 0.69 1.00 -0.75 4.13 5.50 1l3gA1 VAL 78 HB 0.12 -0.04 -0.00 -0.04 2.12 2.15 1l3gA1 VAL 78 HG13 0.24 0.11 -0.03 -0.04 0.97 1.25 1l3gA1 VAL 78 HG23 0.19 -0.11 0.08 -0.04 0.95 1.07 1l3gA1 PRO 79 HA -1.15 0.14 0.39 -0.51 4.44 3.31 1l3gA1 PRO 79 HB2 -0.33 -0.20 0.20 -0.04 2.28 1.91 1l3gA1 PRO 79 HB3 -0.81 0.12 0.14 -0.04 2.02 1.43 1l3gA1 PRO 79 HG2 -0.25 0.07 0.07 -0.04 2.03 1.87 1l3gA1 PRO 79 HG3 -1.02 0.07 0.11 -0.04 2.03 1.14 1l3gA1 PRO 79 HD2 0.01 0.14 0.05 -0.04 3.68 3.84 1l3gA1 PRO 79 HD3 0.23 0.45 0.28 -0.04 3.65 4.56 1l3gA1 LEU 80 H -0.29 0.56 0.31 -0.55 8.37 8.40 1l3gA1 LEU 80 HA -0.02 -0.10 0.44 -0.75 4.35 3.91 1l3gA1 LEU 80 HB2 -0.06 0.89 0.47 -0.04 1.64 2.90 1l3gA1 LEU 80 HB3 -0.10 -0.05 0.18 -0.04 1.64 1.63 1l3gA1 LEU 80 HG 0.01 -0.13 0.09 -0.04 1.64 1.57 1l3gA1 LEU 80 HD13 -0.10 0.02 0.01 -0.04 0.93 0.82 1l3gA1 LEU 80 HD23 0.01 -0.00 -0.23 -0.04 0.89 0.62 1l3gA1 ASN 81 H -0.20 0.11 -0.36 -0.55 8.53 7.54 1l3gA1 ASN 81 HA -0.06 0.10 0.38 -0.75 4.76 4.43 1l3gA1 ASN 81 HB2 -0.16 -0.03 0.02 -0.04 2.88 2.67 1l3gA1 ASN 81 HB3 -0.09 0.05 0.05 -0.04 2.79 2.76 1l3gA1 ASN 81 HD21 -0.11 0.01 0.02 -0.04 7.03 6.90 1l3gA1 ASN 81 HD22 -0.12 0.05 0.02 -0.04 7.74 7.65 1l3gA1 ILE 82 H -0.14 0.19 -0.19 -0.55 8.25 7.56 1l3gA1 ILE 82 HA -0.04 0.17 0.73 -0.75 4.18 4.28 1l3gA1 ILE 82 HB -0.03 0.03 0.06 -0.04 1.89 1.90 1l3gA1 ILE 82 HG12 -0.11 -0.03 0.05 -0.04 1.49 1.35 1l3gA1 ILE 82 HG13 -0.11 0.27 0.24 -0.04 1.21 1.56 1l3gA1 ILE 82 HG23 -0.11 -0.00 -0.04 -0.04 0.93 0.73 1l3gA1 ILE 82 HD13 0.02 0.01 -0.41 -0.04 0.88 0.46 1l3gA1 ALA 83 H -0.04 1.28 0.12 -0.55 8.40 9.20 1l3gA1 ALA 83 HA 0.07 0.04 0.34 -0.75 4.34 4.04 1l3gA1 ALA 83 HB3 0.07 0.04 -0.23 -0.04 1.41 1.25 1l3gA1 LYS 84 H 0.07 0.50 -0.02 -0.55 8.42 8.42 1l3gA1 LYS 84 HA 0.29 -0.05 0.32 -0.75 4.32 4.12 1l3gA1 LYS 84 HB2 0.09 -0.00 0.05 -0.04 1.87 1.96 1l3gA1 LYS 84 HB3 0.21 0.04 0.14 -0.04 1.79 2.15 1l3gA1 LYS 84 HG2 0.01 0.06 -0.06 -0.04 1.46 1.44 1l3gA1 LYS 84 HG3 -0.02 -0.02 -0.36 -0.04 1.46 1.03 1l3gA1 LYS 84 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1l3gA1 LYS 84 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.55 1l3gA1 LYS 84 HE2 0.20 -0.06 0.00 -0.04 2.99 3.09 1l3gA1 LYS 84 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.99 1l3gA1 GLN 85 H 0.02 0.15 -0.88 -0.55 8.47 7.21 1l3gA1 GLN 85 HA -0.03 0.05 0.41 -0.75 4.36 4.03 1l3gA1 GLN 85 HB2 -0.03 0.10 0.11 -0.04 2.15 2.30 1l3gA1 GLN 85 HB3 -0.01 0.19 0.14 -0.04 2.02 2.30 1l3gA1 GLN 85 HG2 -0.02 -0.02 -0.10 -0.04 2.40 2.22 1l3gA1 GLN 85 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.33 1l3gA1 GLN 85 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 1l3gA1 GLN 85 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.60 1l3gA1 LEU 86 H 0.04 0.47 -0.12 -0.55 8.37 8.21 1l3gA1 LEU 86 HA 0.03 0.08 0.57 -0.75 4.35 4.27 1l3gA1 LEU 86 HB2 0.04 0.15 0.15 -0.04 1.64 1.94 1l3gA1 LEU 86 HB3 0.07 -0.05 0.05 -0.04 1.64 1.67 1l3gA1 LEU 86 HG 0.05 -0.05 -0.03 -0.04 1.64 1.57 1l3gA1 LEU 86 HD13 0.04 -0.01 0.13 -0.04 0.93 1.05 1l3gA1 LEU 86 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1l3gA1 ALA 87 H 0.09 0.75 -0.01 -0.55 8.40 8.69 1l3gA1 ALA 87 HA 0.08 -0.02 0.45 -0.75 4.34 4.10 1l3gA1 ALA 87 HB3 0.23 0.01 -0.01 -0.04 1.41 1.60 1l3gA1 GLU 88 H 0.04 0.56 -0.15 -0.55 8.60 8.51 1l3gA1 GLU 88 HA 0.10 -0.08 0.32 -0.75 4.29 3.88 1l3gA1 GLU 88 HB2 -0.14 -0.05 0.10 -0.04 2.09 1.96 1l3gA1 GLU 88 HB3 -0.08 0.43 0.21 -0.04 1.99 2.51 1l3gA1 GLU 88 HG2 -0.06 0.15 -0.17 -0.04 2.34 2.22 1l3gA1 GLU 88 HG3 -0.12 -0.02 -0.41 -0.04 2.34 1.75 1l3gA1 LYS 89 H 0.03 0.06 -1.19 -0.55 8.42 6.77 1l3gA1 LYS 89 HA -0.14 0.04 0.37 -0.75 4.32 3.84 1l3gA1 LYS 89 HB2 0.00 0.14 0.17 -0.04 1.87 2.14 1l3gA1 LYS 89 HB3 0.06 -0.39 0.30 -0.04 1.79 1.71 1l3gA1 LYS 89 HG2 -0.05 -0.03 0.04 -0.04 1.46 1.37 1l3gA1 LYS 89 HG3 -0.09 0.00 0.05 -0.04 1.46 1.38 1l3gA1 LYS 89 HD2 0.04 -0.04 0.07 -0.04 1.69 1.72 1l3gA1 LYS 89 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 1l3gA1 LYS 89 HE2 -0.03 0.05 0.06 -0.04 2.99 3.03 1l3gA1 LYS 89 HE3 0.01 -0.00 0.16 -0.04 2.99 3.12 1l3gA1 PHE 90 H 0.14 0.16 0.12 -0.55 8.34 8.21 1l3gA1 PHE 90 HA 0.12 0.20 0.80 -0.75 4.62 4.99 1l3gA1 PHE 90 HB2 0.02 -0.06 0.10 -0.04 3.15 3.17 1l3gA1 PHE 90 HB3 -0.00 0.01 0.15 -0.04 3.06 3.19 1l3gA1 PHE 90 HD2 0.04 0.01 0.06 -0.04 7.28 7.35 1l3gA1 PHE 90 HE2 0.03 -0.02 0.01 -0.04 7.38 7.35 1l3gA1 PHE 90 HZ 0.02 -0.03 0.00 -0.04 7.32 7.27 1l3gA1 SER 91 H 0.13 0.23 -0.16 -0.55 8.46 8.12 1l3gA1 SER 91 HA 0.00 0.19 0.54 -0.75 4.49 4.48 1l3gA1 SER 91 HB2 0.06 -0.17 0.46 -0.04 3.95 4.25 1l3gA1 SER 91 HB3 -0.01 -0.01 0.24 -0.04 3.93 4.10 1l3gA1 VAL 92 H -0.03 0.05 0.11 -0.55 8.24 7.81 1l3gA1 VAL 92 HA -0.21 0.25 0.82 -0.75 4.13 4.24 1l3gA1 VAL 92 HB -0.24 -0.01 -0.02 -0.04 2.12 1.81 1l3gA1 VAL 92 HG13 -0.02 -0.07 0.04 -0.04 0.97 0.89 1l3gA1 VAL 92 HG23 -0.25 0.22 -0.13 -0.04 0.95 0.75 1l3gA1 TYR 93 H 0.04 0.40 -0.30 -0.55 8.29 7.88 1l3gA1 TYR 93 HA 0.03 -0.02 0.10 -0.75 4.56 3.93 1l3gA1 TYR 93 HB2 -0.09 -0.01 0.08 -0.04 3.06 3.01 1l3gA1 TYR 93 HB3 -0.04 0.19 0.02 -0.04 2.98 3.11 1l3gA1 TYR 93 HD2 -0.04 0.19 -0.86 -0.04 7.15 6.41 1l3gA1 TYR 93 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 1l3gA1 ASP 94 H -0.93 -0.07 -1.09 -0.55 8.40 5.76 1l3gA1 ASP 94 HA 0.22 0.14 0.62 -0.75 4.63 4.85 1l3gA1 ASP 94 HB2 0.00 0.04 -0.01 -0.04 2.71 2.70 1l3gA1 ASP 94 HB3 -0.59 -0.03 0.06 -0.04 2.70 2.09 1l3gA1 GLN 95 H -0.17 0.07 0.12 -0.55 8.47 7.95 1l3gA1 GLN 95 HA -0.03 0.04 0.44 -0.75 4.36 4.06 1l3gA1 GLN 95 HB2 -0.08 0.01 0.23 -0.04 2.15 2.27 1l3gA1 GLN 95 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 1l3gA1 GLN 95 HG2 -0.05 -0.01 0.12 -0.04 2.40 2.43 1l3gA1 GLN 95 HG3 -0.04 0.01 0.08 -0.04 2.39 2.40 1l3gA1 GLN 95 HE21 -0.04 0.03 0.08 -0.04 6.97 7.00 1l3gA1 GLN 95 HE22 0.01 0.07 0.09 -0.04 7.69 7.81 1l3gA1 LEU 96 H 0.10 0.72 -0.56 -0.55 8.37 8.09 1l3gA1 LEU 96 HA 0.26 0.04 0.46 -0.75 4.35 4.36 1l3gA1 LEU 96 HB2 0.76 0.09 -0.21 -0.04 1.64 2.24 1l3gA1 LEU 96 HB3 0.09 -0.07 -0.07 -0.04 1.64 1.55 1l3gA1 LEU 96 HG 0.10 0.13 -0.10 -0.04 1.64 1.73 1l3gA1 LEU 96 HD13 0.30 -0.10 -0.93 -0.04 0.93 0.16 1l3gA1 LEU 96 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 1l3gA1 LYS 97 H 0.10 0.35 -0.80 -0.55 8.42 7.51 1l3gA1 LYS 97 HA 0.18 0.06 0.32 -0.75 4.32 4.12 1l3gA1 LYS 97 HB2 0.05 -0.04 0.10 -0.04 1.87 1.94 1l3gA1 LYS 97 HB3 0.08 -0.08 -0.00 -0.04 1.79 1.75 1l3gA1 LYS 97 HG2 0.12 -0.01 0.15 -0.04 1.46 1.68 1l3gA1 LYS 97 HG3 0.07 0.50 0.25 -0.04 1.46 2.24 1l3gA1 LYS 97 HD2 0.06 -0.07 0.02 -0.04 1.69 1.66 1l3gA1 LYS 97 HD3 0.08 -0.03 0.05 -0.04 1.68 1.73 1l3gA1 LYS 97 HE2 0.06 -0.05 0.01 -0.04 2.99 2.97 1l3gA1 LYS 97 HE3 0.07 0.00 0.03 -0.04 2.99 3.05 1l3gA1 PRO 98 HA 0.09 0.08 0.30 -0.51 4.44 4.40 1l3gA1 PRO 98 HB2 0.04 0.45 -1.31 -0.04 2.28 1.42 1l3gA1 PRO 98 HB3 0.09 -0.09 -0.46 -0.04 2.02 1.52 1l3gA1 PRO 98 HG2 -0.37 0.22 0.08 -0.04 2.03 1.93 1l3gA1 PRO 98 HG3 -0.08 -0.14 -0.03 -0.04 2.03 1.74 1l3gA1 PRO 98 HD2 -0.01 0.21 -0.13 -0.04 3.68 3.71 1l3gA1 PRO 98 HD3 0.01 0.10 0.04 -0.04 3.65 3.76 1l3gA1 LEU 99 H -0.26 0.23 -0.16 -0.55 8.37 7.62 1l3gA1 LEU 99 HA -0.30 0.00 0.23 -0.75 4.35 3.52 1l3gA1 LEU 99 HB2 -0.34 0.05 0.06 -0.04 1.64 1.36 1l3gA1 LEU 99 HB3 -0.49 0.06 -0.04 -0.04 1.64 1.14 1l3gA1 LEU 99 HG -0.88 -0.08 -0.11 -0.04 1.64 0.53 1l3gA1 LEU 99 HD13 -0.49 0.03 -0.26 -0.04 0.93 0.16 1l3gA1 LEU 99 HD23 -0.47 -0.00 -0.06 -0.04 0.89 0.31 1l3gA1 PHE 100 H 0.04 0.43 -0.72 -0.55 8.34 7.53 1l3gA1 PHE 100 HA -0.01 0.00 0.51 -0.75 4.62 4.37 1l3gA1 PHE 100 HB2 0.03 0.26 0.07 -0.04 3.15 3.47 1l3gA1 PHE 100 HB3 0.02 -0.06 -0.01 -0.04 3.06 2.97 1l3gA1 PHE 100 HD2 0.02 0.17 -0.08 -0.04 7.28 7.35 1l3gA1 PHE 100 HE2 0.03 -0.09 -0.12 -0.04 7.38 7.16 1l3gA1 PHE 100 HZ 0.05 -0.13 -0.08 -0.04 7.32 7.11 1l3gA1 ASP 101 H 0.15 0.29 -0.13 -0.55 8.40 8.16 1l3gA1 ASP 101 HA 0.15 -0.02 0.49 -0.75 4.63 4.50 1l3gA1 ASP 101 HB2 0.13 -0.02 0.30 -0.04 2.71 3.08 1l3gA1 ASP 101 HB3 0.13 -0.04 0.01 -0.04 2.70 2.76 1l3gA1 PHE 102 H 0.17 0.43 -0.20 -0.55 8.34 8.18 1l3gA1 PHE 102 HA 0.07 -0.05 0.28 -0.75 4.62 4.17 1l3gA1 PHE 102 HB2 0.04 0.04 -0.50 -0.04 3.15 2.69 1l3gA1 PHE 102 HB3 0.05 0.26 0.51 -0.04 3.06 3.84 1l3gA1 PHE 102 HD2 0.04 0.02 -0.51 -0.04 7.28 6.78 1l3gA1 PHE 102 HE2 0.05 0.03 -0.10 -0.04 7.38 7.33 1l3gA1 PHE 102 HZ 0.08 -0.04 -0.05 -0.04 7.32 7.27 1l3gA1 THR 103 H 0.10 0.12 0.08 -0.55 8.28 8.03 1l3gA1 THR 103 HA 0.19 0.06 0.54 -0.75 4.39 4.42 1l3gA1 THR 103 HB 0.11 0.01 0.17 -0.04 4.32 4.57 1l3gA1 THR 103 HG23 0.04 0.05 0.06 -0.04 1.22 1.33 1l3gA1 GLN 104 H 0.17 0.30 0.18 -0.55 8.47 8.57 1l3gA1 GLN 104 HA 0.10 0.07 0.59 -0.75 4.36 4.36 1l3gA1 GLN 104 HB2 0.02 0.05 0.11 -0.04 2.15 2.28 1l3gA1 GLN 104 HB3 -0.02 -0.00 -0.10 -0.04 2.02 1.85 1l3gA1 GLN 104 HG2 -0.41 -0.01 -0.16 -0.04 2.40 1.77 1l3gA1 GLN 104 HG3 -0.21 0.11 -0.02 -0.04 2.39 2.23 1l3gA1 GLN 104 HE21 -0.26 0.05 -0.01 -0.04 6.97 6.71 1l3gA1 GLN 104 HE22 -0.16 -0.04 -0.01 -0.04 7.69 7.43 1l3gA1 THR 105 H 0.05 0.14 0.13 -0.55 8.28 8.05 1l3gA1 THR 105 HA 0.05 0.10 0.43 -0.75 4.39 4.22 1l3gA1 THR 105 HB 0.03 -0.00 0.22 -0.04 4.32 4.52 1l3gA1 THR 105 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1l3gA1 ASP 106 H 0.04 0.25 0.23 -0.55 8.40 8.37 1l3gA1 ASP 106 HA 0.02 0.09 0.30 -0.75 4.63 4.28 1l3gA1 ASP 106 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1l3gA1 ASP 106 HB3 0.03 0.02 0.19 -0.04 2.70 2.89 1l3gA1 GLY 107 H 0.02 0.34 -1.51 -0.55 8.43 6.73 1l3gA1 GLY 107 HA2 0.01 0.00 0.25 -0.51 4.01 3.76 1l3gA1 GLY 107 HA3 0.01 0.14 0.65 -0.51 4.01 4.31 1l3gA1 SER 108 H 0.02 -0.02 -0.60 -0.55 8.46 7.32 1l3gA1 SER 108 HA 0.01 0.09 0.58 -0.75 4.49 4.42 1l3gA1 SER 108 HB2 0.02 0.08 -0.07 -0.04 3.95 3.93 1l3gA1 SER 108 HB3 0.02 0.02 -0.05 -0.04 3.93 3.88 1l3gA1 ALA 109 H 0.01 0.09 0.10 -0.55 8.40 8.05 1l3gA1 ALA 109 HA 0.01 -0.03 0.30 -0.75 4.34 3.87 1l3gA1 ALA 109 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1l3gA1 SER 110 H 0.02 0.00 0.14 -0.55 8.46 8.08 1l3gA1 SER 110 HA 0.03 0.11 0.66 -0.75 4.49 4.54 1l3gA1 SER 110 HB2 0.03 -0.10 0.16 -0.04 3.95 4.01 1l3gA1 SER 110 HB3 0.04 0.04 0.05 -0.04 3.93 4.01 1l3gA1 PRO 111 HA 0.00 0.02 0.38 -0.51 4.44 4.33 1l3gA1 PRO 111 HB2 -0.02 0.18 0.02 -0.04 2.28 2.42 1l3gA1 PRO 111 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.04 1l3gA1 PRO 111 HG2 0.04 0.04 0.04 -0.04 2.03 2.11 1l3gA1 PRO 111 HG3 0.03 -0.02 0.07 -0.04 2.03 2.06 1l3gA1 PRO 111 HD2 0.04 0.03 0.23 -0.04 3.68 3.95 1l3gA1 PRO 111 HD3 0.03 0.23 0.25 -0.04 3.65 4.11 1l3gA1 PRO 112 HA -0.01 0.03 0.44 -0.51 4.44 4.39 1l3gA1 PRO 112 HB2 -0.04 0.13 0.04 -0.04 2.28 2.37 1l3gA1 PRO 112 HB3 -0.02 -0.06 0.15 -0.04 2.02 2.05 1l3gA1 PRO 112 HG2 -0.04 0.06 0.10 -0.04 2.03 2.11 1l3gA1 PRO 112 HG3 -0.02 -0.03 0.11 -0.04 2.03 2.04 1l3gA1 PRO 112 HD2 -0.03 0.05 0.23 -0.04 3.68 3.90 1l3gA1 PRO 112 HD3 -0.01 0.10 0.21 -0.04 3.65 3.91 1l3gA1 PRO 113 HA -0.00 -0.03 0.43 -0.51 4.44 4.32 1l3gA1 PRO 113 HB2 -0.05 0.09 0.15 -0.04 2.28 2.42 1l3gA1 PRO 113 HB3 -0.03 -0.12 0.28 -0.04 2.02 2.11 1l3gA1 PRO 113 HG2 -0.04 -0.01 0.06 -0.04 2.03 2.00 1l3gA1 PRO 113 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 1l3gA1 PRO 113 HD2 -0.03 0.08 0.17 -0.04 3.68 3.86 1l3gA1 PRO 113 HD3 -0.01 0.13 0.23 -0.04 3.65 3.96 1l3gA1 ALA 114 H -0.04 0.30 0.28 -0.55 8.40 8.40 1l3gA1 ALA 114 HA -0.27 -0.03 0.31 -0.75 4.34 3.59 1l3gA1 ALA 114 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1l3gA1 PRO 115 HA -0.06 0.10 0.43 -0.51 4.44 4.40 1l3gA1 PRO 115 HB2 0.03 0.02 -0.09 -0.04 2.28 2.20 1l3gA1 PRO 115 HB3 -0.06 0.03 0.07 -0.04 2.02 2.02 1l3gA1 PRO 115 HG2 -0.05 -0.01 0.08 -0.04 2.03 2.01 1l3gA1 PRO 115 HG3 -0.08 0.02 0.06 -0.04 2.03 1.99 1l3gA1 PRO 115 HD2 -0.07 0.02 0.19 -0.04 3.68 3.78 1l3gA1 PRO 115 HD3 -0.25 0.13 0.15 -0.04 3.65 3.64 1l3gA1 LYS 116 H 0.01 0.15 0.16 -0.55 8.42 8.18 1l3gA1 LYS 116 HA -0.04 0.04 0.45 -0.75 4.32 4.02 1l3gA1 LYS 116 HB2 -0.02 0.05 0.18 -0.04 1.87 2.04 1l3gA1 LYS 116 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.82 1l3gA1 LYS 116 HG2 -0.08 -0.01 -0.04 -0.04 1.46 1.29 1l3gA1 LYS 116 HG3 -0.06 0.04 -0.01 -0.04 1.46 1.39 1l3gA1 LYS 116 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 1l3gA1 LYS 116 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1l3gA1 LYS 116 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1l3gA1 LYS 116 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1l3gA1 HIS 117 H -0.56 0.21 0.20 -0.55 8.41 7.72 1l3gA1 HIS 117 HA 0.04 0.15 0.88 -0.75 4.63 4.94 1l3gA1 HIS 117 HB2 0.04 0.01 -0.08 -0.04 3.26 3.19 1l3gA1 HIS 117 HB3 0.03 0.03 -0.14 -0.04 3.20 3.07 1l3gA1 HIS 117 HD2 0.05 -0.03 -0.10 -0.04 6.97 6.84 1l3gA1 HIS 117 HE1 0.11 -0.03 0.02 -0.04 7.75 7.81 1l3gA1 HIS 118 H 0.17 0.15 0.10 -0.55 8.41 8.29 1l3gA1 HIS 118 HA -0.14 0.09 0.69 -0.75 4.63 4.51 1l3gA1 HIS 118 HB2 -0.00 -0.00 0.04 -0.04 3.26 3.26 1l3gA1 HIS 118 HB3 0.06 -0.01 0.07 -0.04 3.20 3.27 1l3gA1 HIS 118 HD2 -0.08 -0.01 -0.02 -0.04 6.97 6.83 1l3gA1 HIS 118 HE1 0.17 -0.03 -0.01 -0.04 7.75 7.84 1l3gA1 HIS 119 H -0.62 0.11 0.16 -0.55 8.41 7.52 1l3gA1 HIS 119 HA 0.00 0.00 0.43 -0.75 4.63 4.31 1l3gA1 HIS 119 HB2 -0.06 0.07 0.06 -0.04 3.26 3.29 1l3gA1 HIS 119 HB3 -0.06 0.00 0.13 -0.04 3.20 3.22 1l3gA1 HIS 119 HD2 -0.08 -0.00 0.03 -0.04 6.97 6.87 1l3gA1 HIS 119 HE1 -0.27 -0.00 0.01 -0.04 7.75 7.45 1l3gA1 ALA 120 H 0.08 0.06 0.17 -0.55 8.40 8.16 1l3gA1 ALA 120 HA 0.09 0.13 0.55 -0.75 4.34 4.36 1l3gA1 ALA 120 HB3 0.04 0.01 0.05 -0.04 1.41 1.46 1l3gA1 SER 121 H 0.00 0.16 0.10 -0.55 8.46 8.17 1l3gA1 SER 121 HA -0.09 0.16 0.76 -0.75 4.49 4.57 1l3gA1 SER 121 HB2 -0.04 -0.00 0.02 -0.04 3.95 3.89 1l3gA1 SER 121 HB3 -0.05 0.05 0.01 -0.04 3.93 3.90 1l3gA1 LYS 122 H -0.04 0.24 0.01 -0.55 8.42 8.07 1l3gA1 LYS 122 HA -0.02 0.16 0.74 -0.75 4.32 4.44 1l3gA1 LYS 122 HB2 -0.03 -0.00 0.16 -0.04 1.87 1.96 1l3gA1 LYS 122 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1l3gA1 LYS 122 HG2 -0.01 0.03 -0.10 -0.04 1.46 1.35 1l3gA1 LYS 122 HG3 -0.01 -0.10 -0.40 -0.04 1.46 0.90 1l3gA1 LYS 122 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.63 1l3gA1 LYS 122 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1l3gA1 LYS 122 HE2 -0.03 0.12 -0.04 -0.04 2.99 3.01 1l3gA1 LYS 122 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1l3gA1 VAL 123 H -0.02 0.25 0.03 -0.55 8.24 7.95 1l3gA1 VAL 123 HA -0.02 0.07 0.55 -0.75 4.13 3.97 1l3gA1 VAL 123 HB -0.02 0.01 0.01 -0.04 2.12 2.09 1l3gA1 VAL 123 HG13 -0.01 -0.00 0.11 -0.04 0.97 1.02 1l3gA1 VAL 123 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 1l3gA1 ASP 124 H -0.02 0.16 0.09 -0.55 8.40 8.08 1l3gA1 ASP 124 HA -0.01 0.13 0.24 -0.75 4.63 4.23 1l3gA1 ASP 124 HB2 -0.01 0.01 0.08 -0.04 2.71 2.75 1l3gA1 ASP 124 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73