============================================================================= 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 2.612 -3.132 4.330 -99.200 -91.000 TYR 9 0.840 0.485 -4.733 -7.804 -99.200 -91.000 TYR 15 0.840 -2.854 3.303 -2.614 -99.200 -91.000 PHE 17 1.000 -5.702 -1.577 1.064 -99.200 -91.000 HIS 19 0.900 -9.798 -3.951 6.376 -99.200 -91.000 TRP 32 1.040 -10.667 3.562 -8.461 -99.200 -91.000 TRP6 32 1.020 -12.173 4.781 -9.871 -99.200 -91.000 HIS 37 0.900 -12.115 -2.754 3.166 -99.200 -91.000 PHE 44 1.000 -17.841 -13.427 5.962 -99.200 -91.000 HIS 62 0.900 -18.701 -3.194 -11.553 -99.200 -91.000 PHE 69 1.000 -5.608 -5.208 -12.688 -99.200 -91.000 TYR 72 0.840 -4.213 -11.090 -3.029 -99.200 -91.000 TRP 76 1.040 -10.453 -2.715 -8.635 -99.200 -91.000 TRP6 76 1.020 -9.908 -2.175 -10.906 -99.200 -91.000 PHE 89 1.000 -24.295 -2.397 8.602 -99.200 -91.000 TYR 92 0.840 -18.299 -0.351 12.811 -99.200 -91.000 PHE 99 1.000 -12.702 2.977 6.924 -99.200 -91.000 PHE 101 1.000 -4.488 7.515 3.542 -99.200 -91.000 HIS 116 0.900 12.425 -1.446 -6.349 -99.200 -91.000 HIS 117 0.900 7.561 -6.126 -7.225 -99.200 -91.000 HIS 118 0.900 14.018 -8.325 -4.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3gA5 SER 2 H -0.05 0.07 0.07 -0.55 8.46 8.00 1l3gA5 SER 2 HA -0.09 -0.09 0.24 -0.75 4.49 3.80 1l3gA5 SER 2 HB2 -0.49 -0.05 -0.01 -0.04 3.95 3.36 1l3gA5 SER 2 HB3 -0.07 0.03 0.06 -0.04 3.93 3.91 1l3gA5 ASN 3 H -0.10 0.12 0.12 -0.55 8.53 8.12 1l3gA5 ASN 3 HA -0.13 0.24 0.69 -0.75 4.76 4.81 1l3gA5 ASN 3 HB2 -0.09 -0.01 0.10 -0.04 2.88 2.84 1l3gA5 ASN 3 HB3 -0.11 0.05 0.12 -0.04 2.79 2.81 1l3gA5 ASN 3 HD21 -0.04 0.00 0.03 -0.04 7.03 6.98 1l3gA5 ASN 3 HD22 -0.06 0.04 0.03 -0.04 7.74 7.71 1l3gA5 GLN 4 H -0.16 -0.09 -0.27 -0.55 8.47 7.41 1l3gA5 GLN 4 HA -0.07 0.10 0.28 -0.75 4.36 3.92 1l3gA5 GLN 4 HB2 -0.19 -0.03 -0.06 -0.04 2.15 1.82 1l3gA5 GLN 4 HB3 -0.05 -0.01 -0.01 -0.04 2.02 1.92 1l3gA5 GLN 4 HG2 -0.02 0.09 -0.05 -0.04 2.40 2.38 1l3gA5 GLN 4 HG3 -0.05 -0.06 -0.08 -0.04 2.39 2.16 1l3gA5 GLN 4 HE21 -0.06 -0.20 0.04 -0.04 6.97 6.71 1l3gA5 GLN 4 HE22 0.01 0.05 0.01 -0.04 7.69 7.71 1l3gA5 ILE 5 H -0.11 0.14 -0.03 -0.55 8.25 7.70 1l3gA5 ILE 5 HA -0.07 0.15 0.78 -0.75 4.18 4.28 1l3gA5 ILE 5 HB -0.27 -0.09 0.12 -0.04 1.89 1.61 1l3gA5 ILE 5 HG12 -1.48 -0.02 -0.04 -0.04 1.49 -0.09 1l3gA5 ILE 5 HG13 -0.28 0.08 -0.22 -0.04 1.21 0.75 1l3gA5 ILE 5 HG23 -0.48 0.01 -0.01 -0.04 0.93 0.42 1l3gA5 ILE 5 HD13 -0.08 -0.04 0.06 -0.04 0.88 0.78 1l3gA5 TYR 6 H 0.08 0.24 -0.10 -0.55 8.29 7.96 1l3gA5 TYR 6 HA 0.04 0.04 0.35 -0.75 4.56 4.23 1l3gA5 TYR 6 HB2 0.17 0.54 0.25 -0.04 3.06 3.98 1l3gA5 TYR 6 HB3 0.13 -0.02 0.14 -0.04 2.98 3.20 1l3gA5 TYR 6 HD2 0.04 0.00 -0.08 -0.04 7.15 7.07 1l3gA5 TYR 6 HE2 0.01 0.00 -0.05 -0.04 6.85 6.78 1l3gA5 SER 7 H 0.17 0.01 0.31 -0.55 8.46 8.41 1l3gA5 SER 7 HA 0.53 0.11 1.02 -0.75 4.49 5.40 1l3gA5 SER 7 HB2 0.12 0.02 0.10 -0.04 3.95 4.15 1l3gA5 SER 7 HB3 0.14 -0.02 0.12 -0.04 3.93 4.12 1l3gA5 ALA 8 H 0.22 1.84 1.27 -0.55 8.40 11.18 1l3gA5 ALA 8 HA 0.18 0.11 0.76 -0.75 4.34 4.63 1l3gA5 ALA 8 HB3 0.58 -0.05 -0.29 -0.04 1.41 1.61 1l3gA5 ARG 9 H -0.36 0.22 0.14 -0.55 8.46 7.91 1l3gA5 ARG 9 HA 0.13 0.03 1.05 -0.75 4.34 4.80 1l3gA5 ARG 9 HB2 -0.02 0.08 0.07 -0.04 1.90 1.99 1l3gA5 ARG 9 HB3 -0.04 -0.04 -0.14 -0.04 1.80 1.53 1l3gA5 ARG 9 HG2 -0.17 -0.04 0.11 -0.04 1.67 1.52 1l3gA5 ARG 9 HG3 -0.15 -0.02 -0.34 -0.04 1.67 1.12 1l3gA5 ARG 9 HD2 -0.08 -0.00 -0.05 -0.04 3.22 3.05 1l3gA5 ARG 9 HD3 -0.06 -0.04 -0.13 -0.04 3.22 2.95 1l3gA5 TYR 10 H 0.36 0.34 0.13 -0.55 8.29 8.57 1l3gA5 TYR 10 HA 0.05 0.17 0.84 -0.75 4.56 4.86 1l3gA5 TYR 10 HB2 0.22 -0.03 -0.11 -0.04 3.06 3.11 1l3gA5 TYR 10 HB3 0.12 0.02 0.04 -0.04 2.98 3.12 1l3gA5 TYR 10 HD2 0.03 0.04 -0.19 -0.04 7.15 6.98 1l3gA5 TYR 10 HE2 0.03 -0.04 -0.23 -0.04 6.85 6.57 1l3gA5 SER 11 H 0.08 0.20 0.14 -0.55 8.46 8.33 1l3gA5 SER 11 HA -0.09 0.07 0.35 -0.75 4.49 4.06 1l3gA5 SER 11 HB2 -0.51 0.03 0.07 -0.04 3.95 3.50 1l3gA5 SER 11 HB3 -0.30 0.00 -0.59 -0.04 3.93 3.00 1l3gA5 GLY 12 H -0.02 0.05 -0.38 -0.55 8.43 7.54 1l3gA5 GLY 12 HA2 -0.02 0.00 0.23 -0.51 4.01 3.71 1l3gA5 GLY 12 HA3 -0.03 0.10 0.41 -0.51 4.01 3.97 1l3gA5 VAL 13 H -0.00 0.42 -0.95 -0.55 8.24 7.16 1l3gA5 VAL 13 HA 0.01 0.07 0.63 -0.75 4.13 4.09 1l3gA5 VAL 13 HB 0.05 -0.01 0.03 -0.04 2.12 2.15 1l3gA5 VAL 13 HG13 -0.04 -0.05 0.08 -0.04 0.97 0.91 1l3gA5 VAL 13 HG23 -0.07 0.02 0.01 -0.04 0.95 0.87 1l3gA5 ASP 14 H 0.01 0.09 0.22 -0.55 8.40 8.17 1l3gA5 ASP 14 HA 0.01 0.12 1.00 -0.75 4.63 5.00 1l3gA5 ASP 14 HB2 0.02 0.05 0.01 -0.04 2.71 2.74 1l3gA5 ASP 14 HB3 0.02 -0.07 0.22 -0.04 2.70 2.83 1l3gA5 VAL 15 H 0.00 1.18 0.81 -0.55 8.24 9.68 1l3gA5 VAL 15 HA -0.86 0.12 0.81 -0.75 4.13 3.44 1l3gA5 VAL 15 HB -0.21 -0.16 0.09 -0.04 2.12 1.80 1l3gA5 VAL 15 HG13 -0.23 -0.19 -0.08 -0.04 0.97 0.43 1l3gA5 VAL 15 HG23 0.05 -0.05 -0.29 -0.04 0.95 0.62 1l3gA5 TYR 16 H -0.37 0.07 0.31 -0.55 8.29 7.75 1l3gA5 TYR 16 HA 0.24 -0.17 1.07 -0.75 4.56 4.94 1l3gA5 TYR 16 HB2 0.17 -0.08 0.01 -0.04 3.06 3.12 1l3gA5 TYR 16 HB3 0.11 0.46 0.30 -0.04 2.98 3.81 1l3gA5 TYR 16 HD2 0.08 -0.04 -0.05 -0.04 7.15 7.10 1l3gA5 TYR 16 HE2 0.07 0.01 -0.10 -0.04 6.85 6.79 1l3gA5 GLU 17 H 0.44 0.15 -0.36 -0.55 8.60 8.29 1l3gA5 GLU 17 HA -0.12 0.35 0.63 -0.75 4.29 4.40 1l3gA5 GLU 17 HB2 0.24 0.01 -0.09 -0.04 2.09 2.22 1l3gA5 GLU 17 HB3 0.09 -0.01 -0.16 -0.04 1.99 1.86 1l3gA5 GLU 17 HG2 -0.02 -0.05 -0.34 -0.04 2.34 1.89 1l3gA5 GLU 17 HG3 0.01 -0.01 -0.54 -0.04 2.34 1.76 1l3gA5 PHE 18 H -1.15 0.41 0.36 -0.55 8.34 7.40 1l3gA5 PHE 18 HA -0.12 0.18 0.98 -0.75 4.62 4.90 1l3gA5 PHE 18 HB2 -0.01 0.12 -0.04 -0.04 3.15 3.18 1l3gA5 PHE 18 HB3 -0.04 0.10 0.24 -0.04 3.06 3.31 1l3gA5 PHE 18 HD2 0.03 -0.12 -0.48 -0.04 7.28 6.67 1l3gA5 PHE 18 HE2 0.06 0.02 -0.12 -0.04 7.38 7.30 1l3gA5 PHE 18 HZ 0.15 -0.18 -0.23 -0.04 7.32 7.02 1l3gA5 ILE 19 H -0.06 0.30 0.18 -0.55 8.25 8.12 1l3gA5 ILE 19 HA -0.12 0.14 -0.25 -0.75 4.18 3.19 1l3gA5 ILE 19 HB -0.11 0.09 0.10 -0.04 1.89 1.93 1l3gA5 ILE 19 HG12 -0.13 0.06 0.19 -0.04 1.49 1.57 1l3gA5 ILE 19 HG13 -0.10 -0.02 0.05 -0.04 1.21 1.09 1l3gA5 ILE 19 HG23 -0.10 -0.06 -0.05 -0.04 0.93 0.68 1l3gA5 ILE 19 HD13 -0.11 -0.03 -0.24 -0.04 0.88 0.46 1l3gA5 HIS 20 H -0.02 0.36 0.39 -0.55 8.41 8.59 1l3gA5 HIS 20 HA -0.01 0.23 0.66 -0.75 4.63 4.76 1l3gA5 HIS 20 HB2 -0.05 0.11 -0.34 -0.04 3.26 2.94 1l3gA5 HIS 20 HB3 0.14 -0.34 0.15 -0.04 3.20 3.11 1l3gA5 HIS 20 HD2 0.12 -0.08 0.03 -0.04 6.97 7.00 1l3gA5 HIS 20 HE1 -0.01 -0.21 0.09 -0.04 7.75 7.58 1l3gA5 SER 21 H 0.41 0.17 0.13 -0.55 8.46 8.62 1l3gA5 SER 21 HA 0.02 0.15 0.45 -0.75 4.49 4.36 1l3gA5 SER 21 HB2 0.11 -0.11 0.14 -0.04 3.95 4.04 1l3gA5 SER 21 HB3 0.02 0.08 -0.04 -0.04 3.93 3.94 1l3gA5 THR 22 H 0.07 0.04 -0.22 -0.55 8.28 7.62 1l3gA5 THR 22 HA -0.06 0.17 0.60 -0.75 4.39 4.35 1l3gA5 THR 22 HB 0.00 -0.04 -0.02 -0.04 4.32 4.22 1l3gA5 THR 22 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 1l3gA5 GLY 23 H -0.03 0.21 -0.85 -0.55 8.43 7.21 1l3gA5 GLY 23 HA2 -0.11 0.12 0.29 -0.51 4.01 3.80 1l3gA5 GLY 23 HA3 -0.19 0.13 0.71 -0.51 4.01 4.16 1l3gA5 SER 24 H -0.45 0.15 0.10 -0.55 8.46 7.72 1l3gA5 SER 24 HA -0.23 0.08 -0.27 -0.75 4.49 3.32 1l3gA5 SER 24 HB2 -0.22 -0.01 -0.19 -0.04 3.95 3.49 1l3gA5 SER 24 HB3 -0.47 0.01 -0.01 -0.04 3.93 3.42 1l3gA5 ILE 25 H -0.63 0.35 0.47 -0.55 8.25 7.88 1l3gA5 ILE 25 HA -0.42 0.11 0.78 -0.75 4.18 3.90 1l3gA5 ILE 25 HB -2.72 -0.02 0.13 -0.04 1.89 -0.77 1l3gA5 ILE 25 HG12 -0.27 0.59 -0.17 -0.04 1.49 1.60 1l3gA5 ILE 25 HG13 -0.13 -0.03 -0.19 -0.04 1.21 0.82 1l3gA5 ILE 25 HG23 -0.22 -0.04 -0.07 -0.04 0.93 0.56 1l3gA5 ILE 25 HD13 -0.06 -0.06 -0.22 -0.04 0.88 0.50 1l3gA5 MET 26 H -0.25 0.10 0.04 -0.55 8.47 7.81 1l3gA5 MET 26 HA 0.03 1.26 1.24 -0.75 4.52 6.29 1l3gA5 MET 26 HB2 -0.17 -0.10 -0.19 -0.04 2.15 1.65 1l3gA5 MET 26 HB3 -0.24 -0.11 0.03 -0.04 2.03 1.67 1l3gA5 MET 26 HG2 -0.12 0.06 -0.14 -0.04 2.63 2.39 1l3gA5 MET 26 HG3 -0.09 -0.01 -0.45 -0.04 2.56 1.97 1l3gA5 MET 26 HE3 -0.98 -0.08 -0.16 -0.04 2.10 0.84 1l3gA5 LYS 27 H 0.29 0.17 0.27 -0.55 8.42 8.60 1l3gA5 LYS 27 HA 0.18 0.16 0.93 -0.75 4.32 4.83 1l3gA5 LYS 27 HB2 0.30 -0.02 -0.08 -0.04 1.87 2.03 1l3gA5 LYS 27 HB3 0.42 -0.09 -0.06 -0.04 1.79 2.02 1l3gA5 LYS 27 HG2 0.22 -0.31 0.32 -0.04 1.46 1.65 1l3gA5 LYS 27 HG3 0.71 0.07 -0.02 -0.04 1.46 2.18 1l3gA5 LYS 27 HD2 0.75 -0.06 -0.10 -0.04 1.69 2.24 1l3gA5 LYS 27 HD3 0.70 0.11 0.01 -0.04 1.68 2.46 1l3gA5 LYS 27 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 1l3gA5 LYS 27 HE3 0.30 0.02 -0.06 -0.04 2.99 3.20 1l3gA5 ARG 28 H 0.44 0.26 0.23 -0.55 8.46 8.84 1l3gA5 ARG 28 HA -0.20 0.13 0.57 -0.75 4.34 4.10 1l3gA5 ARG 28 HB2 0.30 -0.02 0.13 -0.04 1.90 2.27 1l3gA5 ARG 28 HB3 0.62 -0.13 -0.02 -0.04 1.80 2.23 1l3gA5 ARG 28 HG2 -0.67 0.07 -0.01 -0.04 1.67 1.02 1l3gA5 ARG 28 HG3 -0.55 0.00 0.03 -0.04 1.67 1.11 1l3gA5 ARG 28 HD2 -5.90 0.07 -0.10 -0.04 3.22 -2.75 1l3gA5 ARG 28 HD3 -1.41 0.05 -0.22 -0.04 3.22 1.60 1l3gA5 LYS 29 H 0.02 0.19 0.24 -0.55 8.42 8.31 1l3gA5 LYS 29 HA 0.08 0.08 0.49 -0.75 4.32 4.22 1l3gA5 LYS 29 HB2 0.00 0.15 0.50 -0.04 1.87 2.49 1l3gA5 LYS 29 HB3 0.07 -0.05 0.12 -0.04 1.79 1.89 1l3gA5 LYS 29 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1l3gA5 LYS 29 HG3 0.04 -0.11 0.12 -0.04 1.46 1.47 1l3gA5 LYS 29 HD2 0.08 -0.01 0.01 -0.04 1.69 1.74 1l3gA5 LYS 29 HD3 0.14 -0.01 0.11 -0.04 1.68 1.87 1l3gA5 LYS 29 HE2 0.07 -0.01 0.01 -0.04 2.99 3.03 1l3gA5 LYS 29 HE3 0.12 0.01 0.01 -0.04 2.99 3.09 1l3gA5 LYS 30 H 0.31 0.01 -0.07 -0.55 8.42 8.12 1l3gA5 LYS 30 HA 0.21 0.09 0.36 -0.75 4.32 4.23 1l3gA5 LYS 30 HB2 0.75 -0.14 0.09 -0.04 1.87 2.53 1l3gA5 LYS 30 HB3 0.74 0.09 0.01 -0.04 1.79 2.59 1l3gA5 LYS 30 HG2 0.19 0.06 0.07 -0.04 1.46 1.75 1l3gA5 LYS 30 HG3 0.18 -0.06 0.09 -0.04 1.46 1.63 1l3gA5 LYS 30 HD2 0.25 0.03 0.01 -0.04 1.69 1.94 1l3gA5 LYS 30 HD3 0.13 0.04 0.02 -0.04 1.68 1.83 1l3gA5 LYS 30 HE2 0.08 0.04 0.01 -0.04 2.99 3.09 1l3gA5 LYS 30 HE3 0.11 -0.10 0.03 -0.04 2.99 2.98 1l3gA5 ASP 31 H 0.90 -0.00 -0.22 -0.55 8.40 8.53 1l3gA5 ASP 31 HA -0.62 0.27 0.82 -0.75 4.63 4.35 1l3gA5 ASP 31 HB2 -1.89 0.02 -0.07 -0.04 2.71 0.73 1l3gA5 ASP 31 HB3 -8.38 -0.07 -0.03 -0.04 2.70 -5.83 1l3gA5 ASP 32 H -0.27 0.25 -0.47 -0.55 8.40 7.36 1l3gA5 ASP 32 HA 0.04 0.15 0.34 -0.75 4.63 4.40 1l3gA5 ASP 32 HB2 -0.05 0.09 -0.01 -0.04 2.71 2.70 1l3gA5 ASP 32 HB3 -0.22 0.03 -0.19 -0.04 2.70 2.28 1l3gA5 TRP 33 H 0.46 0.10 -0.00 -0.55 7.97 7.97 1l3gA5 TRP 33 HA 0.17 0.31 0.78 -0.75 4.62 5.12 1l3gA5 TRP 33 HB2 0.40 -0.15 -0.28 -0.04 3.23 3.16 1l3gA5 TRP 33 HB3 0.23 -0.06 -0.73 -0.04 3.23 2.63 1l3gA5 TRP 33 HD1 0.05 -0.19 0.29 -0.04 7.22 7.33 1l3gA5 TRP 33 HE1 0.07 -0.09 -0.22 -0.04 10.20 9.92 1l3gA5 TRP 33 HE3 0.16 -0.02 -0.14 -0.04 7.59 7.55 1l3gA5 TRP 33 HZ2 0.11 -0.02 -0.08 -0.04 7.44 7.41 1l3gA5 TRP 33 HZ3 0.10 0.03 0.01 -0.04 7.13 7.23 1l3gA5 TRP 33 HH2 0.09 0.07 -0.04 -0.04 7.19 7.27 1l3gA5 VAL 34 H 0.39 0.69 0.42 -0.55 8.24 9.19 1l3gA5 VAL 34 HA 0.34 0.23 0.84 -0.75 4.13 4.78 1l3gA5 VAL 34 HB 0.30 0.04 -0.00 -0.04 2.12 2.42 1l3gA5 VAL 34 HG13 0.38 -0.01 -0.39 -0.04 0.97 0.91 1l3gA5 VAL 34 HG23 0.36 0.02 -0.13 -0.04 0.95 1.16 1l3gA5 ASN 35 H 0.22 0.18 0.04 -0.55 8.53 8.42 1l3gA5 ASN 35 HA 0.28 0.32 0.18 -0.75 4.76 4.79 1l3gA5 ASN 35 HB2 0.16 -0.14 0.26 -0.04 2.88 3.12 1l3gA5 ASN 35 HB3 0.11 -0.06 0.28 -0.04 2.79 3.08 1l3gA5 ASN 35 HD21 0.06 -0.04 0.11 -0.04 7.03 7.12 1l3gA5 ASN 35 HD22 0.06 0.18 0.31 -0.04 7.74 8.24 1l3gA5 ALA 36 H 0.17 1.07 0.56 -0.55 8.40 9.65 1l3gA5 ALA 36 HA 0.13 0.01 0.31 -0.75 4.34 4.03 1l3gA5 ALA 36 HB3 0.08 0.06 0.06 -0.04 1.41 1.56 1l3gA5 THR 37 H 0.09 0.16 -0.79 -0.55 8.28 7.19 1l3gA5 THR 37 HA 0.05 -0.09 0.43 -0.75 4.39 4.04 1l3gA5 THR 37 HB 0.07 0.10 0.12 -0.04 4.32 4.57 1l3gA5 THR 37 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.15 1l3gA5 HIS 38 H 0.16 0.64 0.04 -0.55 8.41 8.71 1l3gA5 HIS 38 HA -0.02 -0.03 0.35 -0.75 4.63 4.17 1l3gA5 HIS 38 HB2 -0.05 -0.02 0.04 -0.04 3.26 3.20 1l3gA5 HIS 38 HB3 0.02 0.11 0.06 -0.04 3.20 3.35 1l3gA5 HIS 38 HD2 -0.74 -0.16 0.01 -0.04 6.97 6.04 1l3gA5 HIS 38 HE1 0.08 0.03 -0.19 -0.04 7.75 7.63 1l3gA5 ILE 39 H 0.03 0.19 -0.63 -0.55 8.25 7.29 1l3gA5 ILE 39 HA -0.28 0.07 0.52 -0.75 4.18 3.74 1l3gA5 ILE 39 HB 0.07 -0.05 0.05 -0.04 1.89 1.93 1l3gA5 ILE 39 HG12 0.12 0.17 -0.21 -0.04 1.49 1.53 1l3gA5 ILE 39 HG13 -0.01 -0.02 -0.15 -0.04 1.21 0.99 1l3gA5 ILE 39 HG23 0.04 0.02 -0.26 -0.04 0.93 0.69 1l3gA5 ILE 39 HD13 0.33 -0.01 -0.30 -0.04 0.88 0.86 1l3gA5 LEU 40 H 0.02 1.30 0.29 -0.55 8.37 9.43 1l3gA5 LEU 40 HA -0.01 0.17 0.61 -0.75 4.35 4.37 1l3gA5 LEU 40 HB2 0.03 0.03 0.05 -0.04 1.64 1.72 1l3gA5 LEU 40 HB3 0.03 -0.04 -0.09 -0.04 1.64 1.50 1l3gA5 LEU 40 HG 0.02 0.07 -0.11 -0.04 1.64 1.58 1l3gA5 LEU 40 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 1l3gA5 LEU 40 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.68 1l3gA5 LYS 41 H 0.04 0.11 0.27 -0.55 8.42 8.29 1l3gA5 LYS 41 HA 0.13 0.10 0.37 -0.75 4.32 4.16 1l3gA5 LYS 41 HB2 0.07 -0.04 -0.12 -0.04 1.87 1.73 1l3gA5 LYS 41 HB3 0.05 -0.30 0.38 -0.04 1.79 1.89 1l3gA5 LYS 41 HG2 0.03 -0.07 -0.39 -0.04 1.46 1.00 1l3gA5 LYS 41 HG3 0.06 0.05 -0.68 -0.04 1.46 0.84 1l3gA5 LYS 41 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.56 1l3gA5 LYS 41 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 1l3gA5 LYS 41 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 1l3gA5 LYS 41 HE3 -0.02 -0.01 -0.18 -0.04 2.99 2.73 1l3gA5 ALA 42 H 0.00 0.29 -0.63 -0.55 8.40 7.52 1l3gA5 ALA 42 HA 0.09 -0.03 0.39 -0.75 4.34 4.03 1l3gA5 ALA 42 HB3 -0.11 -0.07 0.05 -0.04 1.41 1.24 1l3gA5 ALA 43 H 0.02 0.22 -0.65 -0.55 8.40 7.44 1l3gA5 ALA 43 HA -0.03 0.21 0.84 -0.75 4.34 4.61 1l3gA5 ALA 43 HB3 -0.17 0.07 0.08 -0.04 1.41 1.35 1l3gA5 ASN 44 H 0.12 -0.08 -0.11 -0.55 8.53 7.91 1l3gA5 ASN 44 HA -0.20 0.14 0.75 -0.75 4.76 4.69 1l3gA5 ASN 44 HB2 -0.02 -0.08 0.07 -0.04 2.88 2.81 1l3gA5 ASN 44 HB3 -0.00 0.04 -0.25 -0.04 2.79 2.54 1l3gA5 ASN 44 HD21 0.04 0.78 -0.46 -0.04 7.03 7.35 1l3gA5 ASN 44 HD22 0.06 -0.21 -0.50 -0.04 7.74 7.04 1l3gA5 PHE 45 H 0.36 0.05 0.29 -0.55 8.34 8.49 1l3gA5 PHE 45 HA 0.00 0.11 0.43 -0.75 4.62 4.41 1l3gA5 PHE 45 HB2 0.00 0.66 0.65 -0.04 3.15 4.42 1l3gA5 PHE 45 HB3 0.00 -0.11 0.10 -0.04 3.06 3.02 1l3gA5 PHE 45 HD2 0.00 0.10 -0.06 -0.04 7.28 7.28 1l3gA5 PHE 45 HE2 -0.00 0.05 -0.09 -0.04 7.38 7.30 1l3gA5 PHE 45 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1l3gA5 ALA 46 H 0.08 0.21 0.10 -0.55 8.40 8.24 1l3gA5 ALA 46 HA 0.06 0.03 0.72 -0.75 4.34 4.39 1l3gA5 ALA 46 HB3 0.03 0.02 0.14 -0.04 1.41 1.55 1l3gA5 LYS 47 H 0.06 0.09 0.12 -0.55 8.42 8.14 1l3gA5 LYS 47 HA 0.04 0.30 0.80 -0.75 4.32 4.71 1l3gA5 LYS 47 HB2 0.07 0.17 -0.10 -0.04 1.87 1.97 1l3gA5 LYS 47 HB3 0.06 0.05 -0.00 -0.04 1.79 1.85 1l3gA5 LYS 47 HG2 0.02 -0.17 0.16 -0.04 1.46 1.44 1l3gA5 LYS 47 HG3 0.03 0.07 0.21 -0.04 1.46 1.73 1l3gA5 LYS 47 HD2 0.04 0.08 0.04 -0.04 1.69 1.81 1l3gA5 LYS 47 HD3 0.03 0.09 0.03 -0.04 1.68 1.78 1l3gA5 LYS 47 HE2 0.02 0.06 0.04 -0.04 2.99 3.06 1l3gA5 LYS 47 HE3 0.01 0.07 0.03 -0.04 2.99 3.05 1l3gA5 ALA 48 H 0.02 0.27 0.15 -0.55 8.40 8.29 1l3gA5 ALA 48 HA 0.01 0.09 0.35 -0.75 4.34 4.04 1l3gA5 ALA 48 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1l3gA5 LYS 49 H 0.02 0.03 -0.58 -0.55 8.42 7.34 1l3gA5 LYS 49 HA 0.01 0.10 0.45 -0.75 4.32 4.12 1l3gA5 LYS 49 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 1l3gA5 LYS 49 HB3 0.02 0.09 -0.04 -0.04 1.79 1.81 1l3gA5 LYS 49 HG2 0.00 0.07 0.02 -0.04 1.46 1.52 1l3gA5 LYS 49 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1l3gA5 LYS 49 HD2 0.00 -0.10 0.01 -0.04 1.69 1.56 1l3gA5 LYS 49 HD3 -0.01 0.10 0.02 -0.04 1.68 1.76 1l3gA5 LYS 49 HE2 -0.01 0.07 0.01 -0.04 2.99 3.02 1l3gA5 LYS 49 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1l3gA5 ARG 50 H 0.03 0.04 -0.02 -0.55 8.46 7.96 1l3gA5 ARG 50 HA 0.02 -0.00 0.33 -0.75 4.34 3.93 1l3gA5 ARG 50 HB2 0.05 -0.23 0.40 -0.04 1.90 2.08 1l3gA5 ARG 50 HB3 0.03 0.08 -0.03 -0.04 1.80 1.84 1l3gA5 ARG 50 HG2 0.04 -0.02 -0.03 -0.04 1.67 1.62 1l3gA5 ARG 50 HG3 0.03 -0.08 0.01 -0.04 1.67 1.59 1l3gA5 ARG 50 HD2 0.09 -0.18 -0.94 -0.04 3.22 2.14 1l3gA5 ARG 50 HD3 0.06 -0.17 -0.30 -0.04 3.22 2.77 1l3gA5 THR 51 H 0.01 0.40 -0.57 -0.55 8.28 7.57 1l3gA5 THR 51 HA -0.00 0.03 0.36 -0.75 4.39 4.02 1l3gA5 THR 51 HB -0.00 0.02 -0.03 -0.04 4.32 4.27 1l3gA5 THR 51 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1l3gA5 ARG 52 H -0.00 0.36 -0.20 -0.55 8.46 8.06 1l3gA5 ARG 52 HA -0.02 0.13 0.70 -0.75 4.34 4.39 1l3gA5 ARG 52 HB2 -0.01 0.07 0.13 -0.04 1.90 2.06 1l3gA5 ARG 52 HB3 -0.00 -0.04 0.20 -0.04 1.80 1.92 1l3gA5 ARG 52 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.53 1l3gA5 ARG 52 HG3 -0.01 0.01 0.03 -0.04 1.67 1.65 1l3gA5 ARG 52 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1l3gA5 ARG 52 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1l3gA5 ILE 53 H -0.00 0.55 0.22 -0.55 8.25 8.47 1l3gA5 ILE 53 HA -0.00 0.05 0.33 -0.75 4.18 3.80 1l3gA5 ILE 53 HB 0.01 -0.08 -0.05 -0.04 1.89 1.73 1l3gA5 ILE 53 HG12 0.00 -0.11 0.23 -0.04 1.49 1.57 1l3gA5 ILE 53 HG13 0.01 -0.17 -0.21 -0.04 1.21 0.80 1l3gA5 ILE 53 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 1l3gA5 ILE 53 HD13 0.01 0.01 -0.00 -0.04 0.88 0.85 1l3gA5 LEU 54 H -0.01 0.29 -0.38 -0.55 8.37 7.73 1l3gA5 LEU 54 HA -0.01 -0.01 0.41 -0.75 4.35 3.98 1l3gA5 LEU 54 HB2 -0.01 0.89 0.26 -0.04 1.64 2.74 1l3gA5 LEU 54 HB3 -0.01 -0.08 -0.03 -0.04 1.64 1.48 1l3gA5 LEU 54 HG 0.02 -0.12 -0.08 -0.04 1.64 1.43 1l3gA5 LEU 54 HD13 0.02 -0.08 -0.12 -0.04 0.93 0.71 1l3gA5 LEU 54 HD23 0.02 -0.05 -0.03 -0.04 0.89 0.79 1l3gA5 GLU 55 H -0.05 0.33 -0.25 -0.55 8.60 8.08 1l3gA5 GLU 55 HA -0.24 -0.04 0.39 -0.75 4.29 3.64 1l3gA5 GLU 55 HB2 -0.05 0.67 0.40 -0.04 2.09 3.07 1l3gA5 GLU 55 HB3 -0.07 -0.03 0.10 -0.04 1.99 1.96 1l3gA5 GLU 55 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 1l3gA5 GLU 55 HG3 -0.10 -0.06 0.11 -0.04 2.34 2.24 1l3gA5 LYS 56 H -0.06 1.04 -0.15 -0.55 8.42 8.69 1l3gA5 LYS 56 HA -0.06 0.03 0.44 -0.75 4.32 3.97 1l3gA5 LYS 56 HB2 -0.02 -0.04 0.01 -0.04 1.87 1.78 1l3gA5 LYS 56 HB3 -0.03 -0.03 0.02 -0.04 1.79 1.70 1l3gA5 LYS 56 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.28 1l3gA5 LYS 56 HG3 -0.02 0.21 -0.05 -0.04 1.46 1.56 1l3gA5 LYS 56 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 1l3gA5 LYS 56 HD3 -0.00 -0.07 -0.05 -0.04 1.68 1.52 1l3gA5 LYS 56 HE2 -0.01 0.06 -0.39 -0.04 2.99 2.61 1l3gA5 LYS 56 HE3 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1l3gA5 GLU 57 H -0.05 0.50 -0.20 -0.55 8.60 8.31 1l3gA5 GLU 57 HA -0.01 0.03 0.49 -0.75 4.29 4.04 1l3gA5 GLU 57 HB2 0.01 -0.09 0.08 -0.04 2.09 2.05 1l3gA5 GLU 57 HB3 -0.01 0.85 0.37 -0.04 1.99 3.17 1l3gA5 GLU 57 HG2 0.01 -0.16 0.01 -0.04 2.34 2.16 1l3gA5 GLU 57 HG3 -0.02 0.11 0.02 -0.04 2.34 2.41 1l3gA5 VAL 58 H -0.11 1.25 0.17 -0.55 8.24 9.00 1l3gA5 VAL 58 HA 0.00 0.02 0.57 -0.75 4.13 3.97 1l3gA5 VAL 58 HB -0.27 0.01 -0.10 -0.04 2.12 1.71 1l3gA5 VAL 58 HG13 0.11 -0.05 -0.08 -0.04 0.97 0.91 1l3gA5 VAL 58 HG23 -0.11 -0.12 -0.09 -0.04 0.95 0.58 1l3gA5 LEU 59 H -0.42 0.31 0.08 -0.55 8.37 7.79 1l3gA5 LEU 59 HA -0.48 -0.06 0.39 -0.75 4.35 3.44 1l3gA5 LEU 59 HB2 -0.26 -0.33 0.33 -0.04 1.64 1.34 1l3gA5 LEU 59 HB3 -0.14 -0.09 0.35 -0.04 1.64 1.72 1l3gA5 LEU 59 HG -0.06 -0.10 -0.03 -0.04 1.64 1.40 1l3gA5 LEU 59 HD13 -0.03 0.00 -0.49 -0.04 0.93 0.36 1l3gA5 LEU 59 HD23 -0.02 -0.02 0.08 -0.04 0.89 0.89 1l3gA5 LYS 60 H -0.08 0.25 -0.51 -0.55 8.42 7.52 1l3gA5 LYS 60 HA -0.00 -0.01 0.45 -0.75 4.32 4.00 1l3gA5 LYS 60 HB2 -0.00 -0.10 0.12 -0.04 1.87 1.84 1l3gA5 LYS 60 HB3 -0.02 0.24 0.12 -0.04 1.79 2.08 1l3gA5 LYS 60 HG2 0.01 0.12 -0.33 -0.04 1.46 1.23 1l3gA5 LYS 60 HG3 0.02 -0.10 -0.12 -0.04 1.46 1.23 1l3gA5 LYS 60 HD2 0.00 -0.06 0.03 -0.04 1.69 1.63 1l3gA5 LYS 60 HD3 0.01 0.08 0.06 -0.04 1.68 1.79 1l3gA5 LYS 60 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1l3gA5 LYS 60 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1l3gA5 GLU 61 H -0.01 0.49 -0.68 -0.55 8.60 7.85 1l3gA5 GLU 61 HA 0.09 0.10 0.83 -0.75 4.29 4.55 1l3gA5 GLU 61 HB2 0.06 0.10 0.29 -0.04 2.09 2.51 1l3gA5 GLU 61 HB3 0.15 -0.29 0.23 -0.04 1.99 2.02 1l3gA5 GLU 61 HG2 0.06 0.07 -0.14 -0.04 2.34 2.29 1l3gA5 GLU 61 HG3 0.09 -0.08 0.04 -0.04 2.34 2.35 1l3gA5 THR 62 H 0.19 0.04 0.11 -0.55 8.28 8.07 1l3gA5 THR 62 HA 0.05 0.26 0.75 -0.75 4.39 4.69 1l3gA5 THR 62 HB 0.10 -0.08 0.18 -0.04 4.32 4.47 1l3gA5 THR 62 HG23 -0.08 0.00 0.03 -0.04 1.22 1.14 1l3gA5 HIS 63 H 0.37 0.37 -0.50 -0.55 8.41 8.11 1l3gA5 HIS 63 HA -0.14 0.33 0.41 -0.75 4.63 4.48 1l3gA5 HIS 63 HB2 -0.15 -0.11 -0.10 -0.04 3.26 2.87 1l3gA5 HIS 63 HB3 -0.06 -0.07 -0.01 -0.04 3.20 3.01 1l3gA5 HIS 63 HD2 -0.15 -0.06 -0.21 -0.04 6.97 6.51 1l3gA5 HIS 63 HE1 -0.08 0.09 0.01 -0.04 7.75 7.73 1l3gA5 GLU 64 H -0.80 -0.08 0.32 -0.55 8.60 7.49 1l3gA5 GLU 64 HA -1.06 0.21 0.90 -0.75 4.29 3.59 1l3gA5 GLU 64 HB2 -2.64 -0.16 0.18 -0.04 2.09 -0.57 1l3gA5 GLU 64 HB3 -5.45 0.03 -0.06 -0.04 1.99 -3.53 1l3gA5 GLU 64 HG2 -0.63 0.23 -0.23 -0.04 2.34 1.66 1l3gA5 GLU 64 HG3 -0.02 -0.08 -0.03 -0.04 2.34 2.16 1l3gA5 LYS 65 H -0.65 0.15 0.10 -0.55 8.42 7.47 1l3gA5 LYS 65 HA -0.35 0.38 0.64 -0.75 4.32 4.24 1l3gA5 LYS 65 HB2 -0.14 -0.03 -0.03 -0.04 1.87 1.63 1l3gA5 LYS 65 HB3 -0.26 -0.01 0.04 -0.04 1.79 1.52 1l3gA5 LYS 65 HG2 -0.07 -0.02 -0.12 -0.04 1.46 1.20 1l3gA5 LYS 65 HG3 -0.09 -0.01 -0.03 -0.04 1.46 1.30 1l3gA5 LYS 65 HD2 -0.28 0.02 0.14 -0.04 1.69 1.52 1l3gA5 LYS 65 HD3 -0.13 -0.02 0.18 -0.04 1.68 1.66 1l3gA5 LYS 65 HE2 -0.07 0.00 0.01 -0.04 2.99 2.89 1l3gA5 LYS 65 HE3 -0.10 0.03 0.04 -0.04 2.99 2.92 1l3gA5 VAL 66 H -0.03 0.20 0.34 -0.55 8.24 8.20 1l3gA5 VAL 66 HA -0.05 0.13 0.61 -0.75 4.13 4.07 1l3gA5 VAL 66 HB -0.02 0.26 -0.01 -0.04 2.12 2.32 1l3gA5 VAL 66 HG13 -1.17 -0.08 -0.45 -0.04 0.97 -0.76 1l3gA5 VAL 66 HG23 0.50 0.02 -0.09 -0.04 0.95 1.33 1l3gA5 GLN 67 H 0.16 0.33 0.13 -0.55 8.47 8.54 1l3gA5 GLN 67 HA -0.06 0.09 0.74 -0.75 4.36 4.38 1l3gA5 GLN 67 HB2 0.03 0.07 -0.30 -0.04 2.15 1.91 1l3gA5 GLN 67 HB3 0.05 0.04 -0.08 -0.04 2.02 1.99 1l3gA5 GLN 67 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.35 1l3gA5 GLN 67 HG3 -0.02 -0.12 0.09 -0.04 2.39 2.30 1l3gA5 GLN 67 HE21 -0.05 0.06 0.05 -0.04 6.97 6.98 1l3gA5 GLN 67 HE22 -0.04 -0.05 0.04 -0.04 7.69 7.60 1l3gA5 GLY 68 H -0.02 0.22 0.13 -0.55 8.43 8.21 1l3gA5 GLY 68 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 1l3gA5 GLY 68 HA3 0.09 0.23 0.72 -0.51 4.01 4.54 1l3gA5 GLY 69 H -0.08 0.00 -0.29 -0.55 8.43 7.52 1l3gA5 GLY 69 HA2 -0.19 -0.01 0.25 -0.51 4.01 3.55 1l3gA5 GLY 69 HA3 -0.03 0.31 0.75 -0.51 4.01 4.53 1l3gA5 PHE 70 H 0.09 0.18 -0.53 -0.55 8.34 7.52 1l3gA5 PHE 70 HA -0.13 0.20 0.64 -0.75 4.62 4.57 1l3gA5 PHE 70 HB2 0.07 -0.05 -0.07 -0.04 3.15 3.05 1l3gA5 PHE 70 HB3 0.01 0.09 -0.06 -0.04 3.06 3.06 1l3gA5 PHE 70 HD2 -0.01 0.15 -0.06 -0.04 7.28 7.31 1l3gA5 PHE 70 HE2 -0.08 0.04 0.02 -0.04 7.38 7.32 1l3gA5 PHE 70 HZ 0.63 0.05 -0.05 -0.04 7.32 7.91 1l3gA5 GLY 71 H -0.50 0.30 -0.33 -0.55 8.43 7.35 1l3gA5 GLY 71 HA2 -0.40 0.04 0.18 -0.51 4.01 3.32 1l3gA5 GLY 71 HA3 -0.65 0.27 0.58 -0.51 4.01 3.70 1l3gA5 LYS 72 H -0.40 0.04 -0.32 -0.55 8.42 7.19 1l3gA5 LYS 72 HA -0.17 0.63 0.37 -0.75 4.32 4.40 1l3gA5 LYS 72 HB2 -0.18 0.06 0.07 -0.04 1.87 1.78 1l3gA5 LYS 72 HB3 -0.30 -0.25 -0.07 -0.04 1.79 1.13 1l3gA5 LYS 72 HG2 -0.25 0.10 -0.25 -0.04 1.46 1.02 1l3gA5 LYS 72 HG3 -0.33 0.01 -0.07 -0.04 1.46 1.02 1l3gA5 LYS 72 HD2 -0.84 0.27 -0.70 -0.04 1.69 0.37 1l3gA5 LYS 72 HD3 -1.66 0.08 -0.16 -0.04 1.68 -0.10 1l3gA5 LYS 72 HE2 -0.46 -0.17 -0.08 -0.04 2.99 2.24 1l3gA5 LYS 72 HE3 -0.63 -0.28 -0.05 -0.04 2.99 1.99 1l3gA5 TYR 73 H -0.25 -0.06 -0.43 -0.55 8.29 7.00 1l3gA5 TYR 73 HA -0.08 0.15 0.42 -0.75 4.56 4.30 1l3gA5 TYR 73 HB2 -0.17 -0.17 -0.07 -0.04 3.06 2.60 1l3gA5 TYR 73 HB3 -0.14 0.51 0.02 -0.04 2.98 3.33 1l3gA5 TYR 73 HD2 -0.10 0.04 -0.05 -0.04 7.15 7.00 1l3gA5 TYR 73 HE2 -0.04 0.04 -0.03 -0.04 6.85 6.77 1l3gA5 GLN 74 H -0.01 0.10 -0.47 -0.55 8.47 7.55 1l3gA5 GLN 74 HA 0.07 0.07 0.72 -0.75 4.36 4.47 1l3gA5 GLN 74 HB2 0.18 0.15 0.10 -0.04 2.15 2.54 1l3gA5 GLN 74 HB3 0.30 -0.10 -0.02 -0.04 2.02 2.15 1l3gA5 GLN 74 HG2 -0.12 0.59 0.35 -0.04 2.40 3.18 1l3gA5 GLN 74 HG3 -0.07 -0.13 0.16 -0.04 2.39 2.30 1l3gA5 GLN 74 HE21 -0.19 0.09 -0.02 -0.04 6.97 6.80 1l3gA5 GLN 74 HE22 -0.03 -0.15 -0.15 -0.04 7.69 7.32 1l3gA5 GLY 75 H 0.11 0.44 0.08 -0.55 8.43 8.51 1l3gA5 GLY 75 HA2 -0.03 0.01 0.50 -0.51 4.01 3.98 1l3gA5 GLY 75 HA3 -0.01 0.10 0.52 -0.51 4.01 4.10 1l3gA5 THR 76 H -0.00 0.34 0.18 -0.55 8.28 8.25 1l3gA5 THR 76 HA -0.57 0.39 0.64 -0.75 4.39 4.10 1l3gA5 THR 76 HB 0.01 -0.05 0.00 -0.04 4.32 4.24 1l3gA5 THR 76 HG23 0.02 0.03 -0.30 -0.04 1.22 0.93 1l3gA5 TRP 77 H -1.17 0.25 0.22 -0.55 7.97 6.73 1l3gA5 TRP 77 HA 0.12 0.08 -0.10 -0.75 4.62 3.98 1l3gA5 TRP 77 HB2 -0.16 0.05 -0.03 -0.04 3.23 3.05 1l3gA5 TRP 77 HB3 0.17 -0.04 -0.22 -0.04 3.23 3.09 1l3gA5 TRP 77 HD1 -0.04 -0.13 -0.54 -0.04 7.22 6.47 1l3gA5 TRP 77 HE1 -0.24 -0.08 -0.09 -0.04 10.20 9.74 1l3gA5 TRP 77 HE3 -0.69 -0.01 -0.00 -0.04 7.59 6.85 1l3gA5 TRP 77 HZ2 -0.21 0.00 -0.29 -0.04 7.44 6.90 1l3gA5 TRP 77 HZ3 -0.23 0.02 -0.03 -0.04 7.13 6.86 1l3gA5 TRP 77 HH2 0.30 0.04 -0.09 -0.04 7.19 7.40 1l3gA5 VAL 78 H 0.43 0.35 0.38 -0.55 8.24 8.86 1l3gA5 VAL 78 HA 0.35 0.27 0.87 -0.75 4.13 4.87 1l3gA5 VAL 78 HB 0.20 -0.02 -0.05 -0.04 2.12 2.21 1l3gA5 VAL 78 HG13 0.15 0.02 -0.10 -0.04 0.97 1.00 1l3gA5 VAL 78 HG23 0.23 -0.11 0.11 -0.04 0.95 1.15 1l3gA5 PRO 79 HA 0.01 0.28 0.40 -0.51 4.44 4.63 1l3gA5 PRO 79 HB2 0.08 -0.19 0.21 -0.04 2.28 2.34 1l3gA5 PRO 79 HB3 -0.01 0.17 0.16 -0.04 2.02 2.29 1l3gA5 PRO 79 HG2 0.19 0.10 0.13 -0.04 2.03 2.41 1l3gA5 PRO 79 HG3 0.38 0.12 0.12 -0.04 2.03 2.61 1l3gA5 PRO 79 HD2 0.24 0.13 0.20 -0.04 3.68 4.20 1l3gA5 PRO 79 HD3 0.47 0.22 0.18 -0.04 3.65 4.48 1l3gA5 LEU 80 H -0.01 0.77 0.51 -0.55 8.37 9.08 1l3gA5 LEU 80 HA 0.09 -0.12 0.45 -0.75 4.35 4.01 1l3gA5 LEU 80 HB2 -0.04 0.28 0.36 -0.04 1.64 2.20 1l3gA5 LEU 80 HB3 -0.06 0.02 0.02 -0.04 1.64 1.59 1l3gA5 LEU 80 HG 0.07 -0.06 0.04 -0.04 1.64 1.65 1l3gA5 LEU 80 HD13 0.20 0.06 -0.06 -0.04 0.93 1.09 1l3gA5 LEU 80 HD23 0.09 0.01 -0.02 -0.04 0.89 0.92 1l3gA5 ASN 81 H -0.06 0.13 -0.32 -0.55 8.53 7.73 1l3gA5 ASN 81 HA -0.07 0.11 0.37 -0.75 4.76 4.43 1l3gA5 ASN 81 HB2 -0.07 0.03 0.09 -0.04 2.88 2.88 1l3gA5 ASN 81 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.70 1l3gA5 ASN 81 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.96 1l3gA5 ASN 81 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.64 1l3gA5 ILE 82 H 0.03 0.22 -0.25 -0.55 8.25 7.70 1l3gA5 ILE 82 HA 0.02 0.20 0.78 -0.75 4.18 4.44 1l3gA5 ILE 82 HB 0.05 -0.05 0.05 -0.04 1.89 1.89 1l3gA5 ILE 82 HG12 0.04 -0.00 0.06 -0.04 1.49 1.55 1l3gA5 ILE 82 HG13 0.03 0.02 -0.01 -0.04 1.21 1.22 1l3gA5 ILE 82 HG23 0.10 0.02 -0.07 -0.04 0.93 0.94 1l3gA5 ILE 82 HD13 0.06 0.01 -0.01 -0.04 0.88 0.89 1l3gA5 ALA 83 H 0.09 1.37 0.16 -0.55 8.40 9.47 1l3gA5 ALA 83 HA 0.11 0.05 0.35 -0.75 4.34 4.09 1l3gA5 ALA 83 HB3 0.18 0.03 -0.27 -0.04 1.41 1.31 1l3gA5 LYS 84 H 0.06 0.37 0.02 -0.55 8.42 8.31 1l3gA5 LYS 84 HA 0.19 -0.10 0.37 -0.75 4.32 4.03 1l3gA5 LYS 84 HB2 -0.07 0.28 0.22 -0.04 1.87 2.25 1l3gA5 LYS 84 HB3 -0.29 0.08 -0.08 -0.04 1.79 1.47 1l3gA5 LYS 84 HG2 -1.18 0.05 -0.01 -0.04 1.46 0.27 1l3gA5 LYS 84 HG3 0.29 -0.13 -0.02 -0.04 1.46 1.56 1l3gA5 LYS 84 HD2 0.04 -0.09 -0.01 -0.04 1.69 1.59 1l3gA5 LYS 84 HD3 -0.26 0.08 -0.02 -0.04 1.68 1.44 1l3gA5 LYS 84 HE2 0.56 -0.10 -0.18 -0.04 2.99 3.23 1l3gA5 LYS 84 HE3 0.07 0.07 -0.10 -0.04 2.99 2.99 1l3gA5 GLN 85 H 0.00 0.17 -0.72 -0.55 8.47 7.38 1l3gA5 GLN 85 HA -0.01 0.05 0.31 -0.75 4.36 3.96 1l3gA5 GLN 85 HB2 -0.02 0.11 0.10 -0.04 2.15 2.30 1l3gA5 GLN 85 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1l3gA5 GLN 85 HG2 0.02 -0.02 -0.11 -0.04 2.40 2.25 1l3gA5 GLN 85 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 1l3gA5 GLN 85 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1l3gA5 GLN 85 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 1l3gA5 LEU 86 H 0.06 0.32 -0.51 -0.55 8.37 7.69 1l3gA5 LEU 86 HA 0.07 0.09 0.56 -0.75 4.35 4.32 1l3gA5 LEU 86 HB2 0.06 0.23 0.16 -0.04 1.64 2.05 1l3gA5 LEU 86 HB3 0.07 -0.06 0.11 -0.04 1.64 1.72 1l3gA5 LEU 86 HG 0.07 -0.00 0.07 -0.04 1.64 1.75 1l3gA5 LEU 86 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1l3gA5 LEU 86 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.77 1l3gA5 ALA 87 H 0.09 0.52 0.03 -0.55 8.40 8.49 1l3gA5 ALA 87 HA -0.00 0.11 0.70 -0.75 4.34 4.39 1l3gA5 ALA 87 HB3 0.02 0.07 0.11 -0.04 1.41 1.57 1l3gA5 GLU 88 H 0.32 0.19 0.13 -0.55 8.60 8.69 1l3gA5 GLU 88 HA 0.81 -0.06 0.22 -0.75 4.29 4.50 1l3gA5 GLU 88 HB2 0.09 -0.04 0.06 -0.04 2.09 2.15 1l3gA5 GLU 88 HB3 0.07 0.21 0.27 -0.04 1.99 2.50 1l3gA5 GLU 88 HG2 0.05 0.04 -0.08 -0.04 2.34 2.30 1l3gA5 GLU 88 HG3 0.16 0.02 -0.74 -0.04 2.34 1.74 1l3gA5 LYS 89 H 0.15 -0.05 -1.51 -0.55 8.42 6.46 1l3gA5 LYS 89 HA 0.10 0.05 0.40 -0.75 4.32 4.12 1l3gA5 LYS 89 HB2 0.11 0.20 -0.04 -0.04 1.87 2.10 1l3gA5 LYS 89 HB3 0.15 -0.27 0.24 -0.04 1.79 1.87 1l3gA5 LYS 89 HG2 0.06 0.06 0.03 -0.04 1.46 1.57 1l3gA5 LYS 89 HG3 0.06 -0.03 0.07 -0.04 1.46 1.51 1l3gA5 LYS 89 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1l3gA5 LYS 89 HD3 0.05 0.04 0.04 -0.04 1.68 1.77 1l3gA5 LYS 89 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1l3gA5 LYS 89 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1l3gA5 PHE 90 H 0.22 0.16 0.16 -0.55 8.34 8.34 1l3gA5 PHE 90 HA -0.58 0.19 0.78 -0.75 4.62 4.26 1l3gA5 PHE 90 HB2 -0.20 0.01 0.10 -0.04 3.15 3.01 1l3gA5 PHE 90 HB3 -0.11 -0.04 0.09 -0.04 3.06 2.96 1l3gA5 PHE 90 HD2 -0.04 -0.00 0.06 -0.04 7.28 7.25 1l3gA5 PHE 90 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.32 1l3gA5 PHE 90 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 1l3gA5 SER 91 H -0.10 0.27 0.08 -0.55 8.46 8.16 1l3gA5 SER 91 HA -0.79 0.11 0.56 -0.75 4.49 3.62 1l3gA5 SER 91 HB2 -0.11 0.22 0.38 -0.04 3.95 4.40 1l3gA5 SER 91 HB3 -0.08 -0.40 0.34 -0.04 3.93 3.75 1l3gA5 VAL 92 H -0.00 0.07 -0.15 -0.55 8.24 7.60 1l3gA5 VAL 92 HA -0.06 0.25 0.78 -0.75 4.13 4.34 1l3gA5 VAL 92 HB -0.28 -0.07 -0.11 -0.04 2.12 1.62 1l3gA5 VAL 92 HG13 -0.18 0.13 0.02 -0.04 0.97 0.90 1l3gA5 VAL 92 HG23 -0.23 -0.02 0.00 -0.04 0.95 0.66 1l3gA5 TYR 93 H 0.31 0.26 -0.50 -0.55 8.29 7.81 1l3gA5 TYR 93 HA 0.12 -0.04 0.26 -0.75 4.56 4.16 1l3gA5 TYR 93 HB2 0.13 0.00 0.22 -0.04 3.06 3.37 1l3gA5 TYR 93 HB3 0.09 0.11 -0.38 -0.04 2.98 2.76 1l3gA5 TYR 93 HD2 0.00 -0.09 -0.38 -0.04 7.15 6.64 1l3gA5 TYR 93 HE2 0.01 0.01 -0.09 -0.04 6.85 6.74 1l3gA5 ASP 94 H -0.72 -0.10 -1.20 -0.55 8.40 5.84 1l3gA5 ASP 94 HA -0.55 0.14 0.61 -0.75 4.63 4.07 1l3gA5 ASP 94 HB2 -1.05 0.02 -0.03 -0.04 2.71 1.62 1l3gA5 ASP 94 HB3 -0.33 -0.01 -0.01 -0.04 2.70 2.31 1l3gA5 GLN 95 H -0.19 0.08 0.08 -0.55 8.47 7.89 1l3gA5 GLN 95 HA -0.09 0.04 0.42 -0.75 4.36 3.97 1l3gA5 GLN 95 HB2 0.00 0.03 0.23 -0.04 2.15 2.37 1l3gA5 GLN 95 HB3 0.34 -0.06 0.01 -0.04 2.02 2.27 1l3gA5 GLN 95 HG2 0.07 -0.08 0.04 -0.04 2.40 2.39 1l3gA5 GLN 95 HG3 -0.04 0.01 0.09 -0.04 2.39 2.42 1l3gA5 GLN 95 HE21 0.09 0.09 0.08 -0.04 6.97 7.18 1l3gA5 GLN 95 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 1l3gA5 LEU 96 H -0.15 0.68 -0.42 -0.55 8.37 7.94 1l3gA5 LEU 96 HA 0.78 0.05 0.50 -0.75 4.35 4.93 1l3gA5 LEU 96 HB2 -2.15 0.08 -0.12 -0.04 1.64 -0.59 1l3gA5 LEU 96 HB3 -0.40 -0.08 -0.04 -0.04 1.64 1.08 1l3gA5 LEU 96 HG -0.30 0.59 -0.26 -0.04 1.64 1.63 1l3gA5 LEU 96 HD13 -0.23 -0.05 -0.26 -0.04 0.93 0.35 1l3gA5 LEU 96 HD23 -0.41 0.00 -0.17 -0.04 0.89 0.27 1l3gA5 LYS 97 H -0.14 0.39 -0.78 -0.55 8.42 7.34 1l3gA5 LYS 97 HA -0.07 0.09 0.35 -0.75 4.32 3.94 1l3gA5 LYS 97 HB2 -0.11 0.26 0.19 -0.04 1.87 2.16 1l3gA5 LYS 97 HB3 -0.06 -0.06 0.09 -0.04 1.79 1.72 1l3gA5 LYS 97 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.36 1l3gA5 LYS 97 HG3 -0.07 0.07 0.11 -0.04 1.46 1.52 1l3gA5 LYS 97 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 1l3gA5 LYS 97 HD3 -0.07 -0.00 0.04 -0.04 1.68 1.61 1l3gA5 LYS 97 HE2 -0.07 0.07 0.05 -0.04 2.99 2.99 1l3gA5 LYS 97 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1l3gA5 PRO 98 HA 0.02 0.08 0.37 -0.51 4.44 4.40 1l3gA5 PRO 98 HB2 -0.03 0.33 -0.05 -0.04 2.28 2.50 1l3gA5 PRO 98 HB3 -0.03 -0.08 -0.03 -0.04 2.02 1.83 1l3gA5 PRO 98 HG2 -0.09 0.04 0.20 -0.04 2.03 2.15 1l3gA5 PRO 98 HG3 -0.10 -0.04 0.14 -0.04 2.03 1.98 1l3gA5 PRO 98 HD2 -0.10 0.17 0.05 -0.04 3.68 3.76 1l3gA5 PRO 98 HD3 -0.08 0.10 0.14 -0.04 3.65 3.77 1l3gA5 LEU 99 H 0.08 0.23 -0.12 -0.55 8.37 8.01 1l3gA5 LEU 99 HA 0.04 -0.03 0.22 -0.75 4.35 3.82 1l3gA5 LEU 99 HB2 0.28 0.07 0.04 -0.04 1.64 1.99 1l3gA5 LEU 99 HB3 0.19 0.03 -0.01 -0.04 1.64 1.80 1l3gA5 LEU 99 HG -0.09 -0.03 -0.05 -0.04 1.64 1.43 1l3gA5 LEU 99 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.79 1l3gA5 LEU 99 HD23 0.34 0.04 -0.53 -0.04 0.89 0.69 1l3gA5 PHE 100 H 0.22 0.48 -0.68 -0.55 8.34 7.81 1l3gA5 PHE 100 HA 0.03 -0.06 0.43 -0.75 4.62 4.27 1l3gA5 PHE 100 HB2 0.06 0.32 0.16 -0.04 3.15 3.65 1l3gA5 PHE 100 HB3 0.04 -0.07 -0.00 -0.04 3.06 2.99 1l3gA5 PHE 100 HD2 0.08 -0.01 -0.22 -0.04 7.28 7.09 1l3gA5 PHE 100 HE2 0.14 -0.08 -0.01 -0.04 7.38 7.38 1l3gA5 PHE 100 HZ 0.08 -0.23 -0.01 -0.04 7.32 7.12 1l3gA5 ASP 101 H 0.19 0.36 -0.03 -0.55 8.40 8.38 1l3gA5 ASP 101 HA 0.11 -0.04 0.44 -0.75 4.63 4.38 1l3gA5 ASP 101 HB2 0.08 -0.02 0.13 -0.04 2.71 2.85 1l3gA5 ASP 101 HB3 0.07 -0.08 0.08 -0.04 2.70 2.73 1l3gA5 PHE 102 H 0.21 0.39 -0.44 -0.55 8.34 7.95 1l3gA5 PHE 102 HA -0.08 -0.07 0.29 -0.75 4.62 4.01 1l3gA5 PHE 102 HB2 -0.03 0.14 -0.72 -0.04 3.15 2.50 1l3gA5 PHE 102 HB3 -0.04 -0.03 0.17 -0.04 3.06 3.12 1l3gA5 PHE 102 HD2 -0.08 0.08 -0.03 -0.04 7.28 7.21 1l3gA5 PHE 102 HE2 -0.16 -0.05 -0.03 -0.04 7.38 7.11 1l3gA5 PHE 102 HZ -0.19 -0.05 -0.03 -0.04 7.32 7.01 1l3gA5 THR 103 H -0.40 0.10 0.03 -0.55 8.28 7.46 1l3gA5 THR 103 HA -0.06 0.12 0.51 -0.75 4.39 4.21 1l3gA5 THR 103 HB -0.17 0.06 0.18 -0.04 4.32 4.35 1l3gA5 THR 103 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.12 1l3gA5 GLN 104 H -0.02 0.40 0.06 -0.55 8.47 8.37 1l3gA5 GLN 104 HA -0.07 0.06 0.57 -0.75 4.36 4.16 1l3gA5 GLN 104 HB2 0.02 -0.03 0.07 -0.04 2.15 2.18 1l3gA5 GLN 104 HB3 0.08 0.02 0.01 -0.04 2.02 2.08 1l3gA5 GLN 104 HG2 0.04 0.19 0.11 -0.04 2.40 2.70 1l3gA5 GLN 104 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.23 1l3gA5 GLN 104 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1l3gA5 GLN 104 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 1l3gA5 THR 105 H -0.02 0.07 0.14 -0.55 8.28 7.92 1l3gA5 THR 105 HA -0.02 0.10 0.43 -0.75 4.39 4.15 1l3gA5 THR 105 HB -0.02 0.12 0.13 -0.04 4.32 4.51 1l3gA5 THR 105 HG23 -0.01 -0.01 0.11 -0.04 1.22 1.27 1l3gA5 ASP 106 H -0.01 0.18 0.15 -0.55 8.40 8.18 1l3gA5 ASP 106 HA 0.00 0.17 0.48 -0.75 4.63 4.52 1l3gA5 ASP 106 HB2 -0.00 -0.05 0.13 -0.04 2.71 2.74 1l3gA5 ASP 106 HB3 -0.00 0.01 0.20 -0.04 2.70 2.87 1l3gA5 GLY 107 H -0.00 0.14 -1.01 -0.55 8.43 7.02 1l3gA5 GLY 107 HA2 0.00 0.01 0.23 -0.51 4.01 3.74 1l3gA5 GLY 107 HA3 0.00 0.15 0.65 -0.51 4.01 4.30 1l3gA5 SER 108 H -0.00 -0.06 -0.52 -0.55 8.46 7.33 1l3gA5 SER 108 HA -0.00 0.11 0.58 -0.75 4.49 4.42 1l3gA5 SER 108 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.94 1l3gA5 SER 108 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 1l3gA5 ALA 109 H -0.00 0.05 0.09 -0.55 8.40 7.99 1l3gA5 ALA 109 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 1l3gA5 ALA 109 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1l3gA5 SER 110 H -0.01 0.02 0.10 -0.55 8.46 8.03 1l3gA5 SER 110 HA -0.02 0.08 0.52 -0.75 4.49 4.32 1l3gA5 SER 110 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 1l3gA5 SER 110 HB3 -0.01 -0.09 0.20 -0.04 3.93 3.99 1l3gA5 PRO 111 HA -0.02 0.01 0.36 -0.51 4.44 4.28 1l3gA5 PRO 111 HB2 -0.02 0.15 -0.04 -0.04 2.28 2.32 1l3gA5 PRO 111 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.98 1l3gA5 PRO 111 HG2 -0.02 0.02 0.02 -0.04 2.03 2.00 1l3gA5 PRO 111 HG3 -0.01 -0.06 0.07 -0.04 2.03 1.99 1l3gA5 PRO 111 HD2 -0.02 -0.08 0.30 -0.04 3.68 3.83 1l3gA5 PRO 111 HD3 -0.01 0.80 0.43 -0.04 3.65 4.83 1l3gA5 PRO 112 HA -0.03 0.04 0.40 -0.51 4.44 4.35 1l3gA5 PRO 112 HB2 -0.04 0.16 -0.10 -0.04 2.28 2.26 1l3gA5 PRO 112 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.98 1l3gA5 PRO 112 HG2 -0.04 0.05 0.08 -0.04 2.03 2.08 1l3gA5 PRO 112 HG3 -0.03 -0.04 0.08 -0.04 2.03 2.00 1l3gA5 PRO 112 HD2 -0.02 0.05 0.21 -0.04 3.68 3.87 1l3gA5 PRO 112 HD3 -0.02 0.11 0.19 -0.04 3.65 3.89 1l3gA5 PRO 113 HA -0.04 0.10 0.33 -0.51 4.44 4.32 1l3gA5 PRO 113 HB2 0.02 -0.50 0.35 -0.04 2.28 2.10 1l3gA5 PRO 113 HB3 -0.03 0.09 0.15 -0.04 2.02 2.19 1l3gA5 PRO 113 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 1l3gA5 PRO 113 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1l3gA5 PRO 113 HD2 -0.02 0.06 0.15 -0.04 3.68 3.83 1l3gA5 PRO 113 HD3 -0.03 0.18 0.18 -0.04 3.65 3.94 1l3gA5 ALA 114 H -0.04 -0.10 0.21 -0.55 8.40 7.92 1l3gA5 ALA 114 HA -0.70 -0.02 0.38 -0.75 4.34 3.24 1l3gA5 ALA 114 HB3 -0.07 0.02 0.21 -0.04 1.41 1.53 1l3gA5 PRO 115 HA -0.12 0.06 0.41 -0.51 4.44 4.29 1l3gA5 PRO 115 HB2 -0.07 0.08 -0.00 -0.04 2.28 2.25 1l3gA5 PRO 115 HB3 -0.09 -0.01 0.12 -0.04 2.02 2.00 1l3gA5 PRO 115 HG2 -0.05 0.06 0.08 -0.04 2.03 2.07 1l3gA5 PRO 115 HG3 -0.08 -0.01 0.09 -0.04 2.03 1.99 1l3gA5 PRO 115 HD2 -0.23 0.04 0.24 -0.04 3.68 3.69 1l3gA5 PRO 115 HD3 -0.50 0.10 0.20 -0.04 3.65 3.41 1l3gA5 LYS 116 H -0.10 0.03 0.12 -0.55 8.42 7.91 1l3gA5 LYS 116 HA -0.11 -0.01 0.30 -0.75 4.32 3.74 1l3gA5 LYS 116 HB2 -0.20 -0.05 0.01 -0.04 1.87 1.59 1l3gA5 LYS 116 HB3 -0.43 0.06 0.04 -0.04 1.79 1.42 1l3gA5 LYS 116 HG2 -0.12 -0.00 0.06 -0.04 1.46 1.36 1l3gA5 LYS 116 HG3 -0.09 0.03 0.12 -0.04 1.46 1.48 1l3gA5 LYS 116 HD2 -0.06 0.02 0.06 -0.04 1.69 1.68 1l3gA5 LYS 116 HD3 -0.07 -0.04 0.06 -0.04 1.68 1.59 1l3gA5 LYS 116 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1l3gA5 LYS 116 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 1l3gA5 HIS 117 H -0.28 0.00 0.14 -0.55 8.41 7.73 1l3gA5 HIS 117 HA -0.41 0.06 0.49 -0.75 4.63 4.01 1l3gA5 HIS 117 HB2 -0.55 0.01 0.08 -0.04 3.26 2.76 1l3gA5 HIS 117 HB3 -0.30 -0.01 0.12 -0.04 3.20 2.97 1l3gA5 HIS 117 HD2 -0.21 0.22 -0.08 -0.04 6.97 6.86 1l3gA5 HIS 117 HE1 -0.08 -0.01 0.03 -0.04 7.75 7.64 1l3gA5 HIS 118 H -1.42 0.02 0.15 -0.55 8.41 6.62 1l3gA5 HIS 118 HA -0.27 0.03 0.31 -0.75 4.63 3.95 1l3gA5 HIS 118 HB2 0.02 0.05 -0.08 -0.04 3.26 3.21 1l3gA5 HIS 118 HB3 0.03 0.00 0.12 -0.04 3.20 3.31 1l3gA5 HIS 118 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.89 1l3gA5 HIS 118 HE1 -0.12 -0.00 0.09 -0.04 7.75 7.67 1l3gA5 HIS 119 H 0.37 0.07 0.14 -0.55 8.41 8.45 1l3gA5 HIS 119 HA 0.02 0.15 0.76 -0.75 4.63 4.81 1l3gA5 HIS 119 HB2 0.01 0.06 -0.03 -0.04 3.26 3.26 1l3gA5 HIS 119 HB3 -0.02 -0.00 0.08 -0.04 3.20 3.22 1l3gA5 HIS 119 HD2 -0.07 -0.00 -0.03 -0.04 6.97 6.82 1l3gA5 HIS 119 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 1l3gA5 ALA 120 H 0.11 0.11 0.12 -0.55 8.40 8.19 1l3gA5 ALA 120 HA 0.08 0.01 0.34 -0.75 4.34 4.02 1l3gA5 ALA 120 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1l3gA5 SER 121 H 0.05 0.12 0.12 -0.55 8.46 8.21 1l3gA5 SER 121 HA 0.03 0.17 0.78 -0.75 4.49 4.72 1l3gA5 SER 121 HB2 0.05 -0.00 0.17 -0.04 3.95 4.12 1l3gA5 SER 121 HB3 0.03 -0.03 0.14 -0.04 3.93 4.02 1l3gA5 LYS 122 H 0.02 0.26 -0.01 -0.55 8.42 8.14 1l3gA5 LYS 122 HA 0.01 0.13 0.71 -0.75 4.32 4.42 1l3gA5 LYS 122 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 1l3gA5 LYS 122 HB3 0.01 0.01 0.02 -0.04 1.79 1.78 1l3gA5 LYS 122 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 1l3gA5 LYS 122 HG3 0.02 0.04 -0.12 -0.04 1.46 1.36 1l3gA5 LYS 122 HD2 0.03 -0.10 -0.49 -0.04 1.69 1.09 1l3gA5 LYS 122 HD3 0.02 0.04 -0.09 -0.04 1.68 1.61 1l3gA5 LYS 122 HE2 0.03 0.00 -0.17 -0.04 2.99 2.80 1l3gA5 LYS 122 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.87 1l3gA5 VAL 123 H 0.01 0.26 0.06 -0.55 8.24 8.02 1l3gA5 VAL 123 HA 0.00 0.13 0.76 -0.75 4.13 4.28 1l3gA5 VAL 123 HB 0.01 0.02 0.08 -0.04 2.12 2.18 1l3gA5 VAL 123 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.79 1l3gA5 VAL 123 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 1l3gA5 ASP 124 H 0.00 0.21 0.04 -0.55 8.40 8.11 1l3gA5 ASP 124 HA 0.00 0.18 0.47 -0.75 4.63 4.54 1l3gA5 ASP 124 HB2 0.00 0.03 0.03 -0.04 2.71 2.73 1l3gA5 ASP 124 HB3 0.00 0.01 0.07 -0.04 2.70 2.74