============================================================================= 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 1.482 -3.927 4.580 -99.200 -91.000 TYR 9 0.840 1.419 -5.594 -9.288 -99.200 -91.000 TYR 15 0.840 -3.366 3.423 -3.092 -99.200 -91.000 PHE 17 1.000 -4.181 -0.411 1.471 -99.200 -91.000 HIS 19 0.900 -12.175 -5.017 5.342 -99.200 -91.000 TRP 32 1.040 -10.809 3.542 -8.606 -99.200 -91.000 TRP6 32 1.020 -12.597 4.573 -9.825 -99.200 -91.000 HIS 37 0.900 -13.238 -2.272 2.826 -99.200 -91.000 PHE 44 1.000 -17.732 -15.451 5.019 -99.200 -91.000 HIS 62 0.900 -18.312 -5.465 -9.896 -99.200 -91.000 PHE 69 1.000 -6.677 -5.398 -13.521 -99.200 -91.000 TYR 72 0.840 -3.726 -9.865 -2.597 -99.200 -91.000 TRP 76 1.040 -11.439 -2.162 -8.583 -99.200 -91.000 TRP6 76 1.020 -9.212 -1.741 -9.364 -99.200 -91.000 PHE 89 1.000 -23.920 2.346 11.415 -99.200 -91.000 TYR 92 0.840 -16.242 3.261 12.543 -99.200 -91.000 PHE 99 1.000 -12.825 4.228 6.857 -99.200 -91.000 PHE 101 1.000 -1.463 8.465 8.971 -99.200 -91.000 HIS 116 0.900 5.628 -1.131 13.034 -99.200 -91.000 HIS 117 0.900 6.580 -1.928 16.517 -99.200 -91.000 HIS 118 0.900 2.232 -7.363 12.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3gA4 SER 2 H -0.20 0.14 0.13 -0.55 8.46 7.98 1l3gA4 SER 2 HA 0.59 -0.03 0.18 -0.75 4.49 4.47 1l3gA4 SER 2 HB2 0.31 0.01 0.05 -0.04 3.95 4.27 1l3gA4 SER 2 HB3 0.12 -0.03 0.17 -0.04 3.93 4.15 1l3gA4 ASN 3 H 0.09 0.13 0.14 -0.55 8.53 8.34 1l3gA4 ASN 3 HA 0.08 0.21 0.75 -0.75 4.76 5.04 1l3gA4 ASN 3 HB2 0.03 -0.03 0.07 -0.04 2.88 2.91 1l3gA4 ASN 3 HB3 0.03 0.07 0.20 -0.04 2.79 3.05 1l3gA4 ASN 3 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 1l3gA4 ASN 3 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.67 1l3gA4 GLN 4 H 0.24 -0.08 -0.24 -0.55 8.47 7.84 1l3gA4 GLN 4 HA 0.06 0.07 0.31 -0.75 4.36 4.05 1l3gA4 GLN 4 HB2 0.26 -0.07 0.04 -0.04 2.15 2.33 1l3gA4 GLN 4 HB3 0.15 0.04 -0.09 -0.04 2.02 2.08 1l3gA4 GLN 4 HG2 -0.03 0.05 0.02 -0.04 2.40 2.41 1l3gA4 GLN 4 HG3 -0.00 -0.00 0.01 -0.04 2.39 2.35 1l3gA4 GLN 4 HE21 -0.25 0.02 0.01 -0.04 6.97 6.71 1l3gA4 GLN 4 HE22 -0.17 0.04 -0.00 -0.04 7.69 7.52 1l3gA4 ILE 5 H 0.06 0.18 -0.03 -0.55 8.25 7.91 1l3gA4 ILE 5 HA 0.25 0.12 0.78 -0.75 4.18 4.58 1l3gA4 ILE 5 HB -0.40 0.00 -0.03 -0.04 1.89 1.42 1l3gA4 ILE 5 HG12 -6.86 -0.01 -0.07 -0.04 1.49 -5.50 1l3gA4 ILE 5 HG13 -1.11 -0.05 -0.10 -0.04 1.21 -0.10 1l3gA4 ILE 5 HG23 -0.02 0.03 0.02 -0.04 0.93 0.92 1l3gA4 ILE 5 HD13 -0.83 0.01 -0.02 -0.04 0.88 -0.01 1l3gA4 TYR 6 H 1.26 0.22 -0.04 -0.55 8.29 9.17 1l3gA4 TYR 6 HA 0.24 0.00 0.33 -0.75 4.56 4.37 1l3gA4 TYR 6 HB2 0.08 0.75 0.31 -0.04 3.06 4.15 1l3gA4 TYR 6 HB3 0.08 -0.07 0.16 -0.04 2.98 3.10 1l3gA4 TYR 6 HD2 0.18 -0.05 -0.08 -0.04 7.15 7.16 1l3gA4 TYR 6 HE2 0.10 -0.05 -0.07 -0.04 6.85 6.79 1l3gA4 SER 7 H 0.17 0.05 0.25 -0.55 8.46 8.39 1l3gA4 SER 7 HA 0.18 0.07 1.08 -0.75 4.49 5.07 1l3gA4 SER 7 HB2 0.10 -0.08 0.07 -0.04 3.95 3.99 1l3gA4 SER 7 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 1l3gA4 ALA 8 H -0.18 1.98 1.17 -0.55 8.40 10.82 1l3gA4 ALA 8 HA -0.18 0.10 0.74 -0.75 4.34 4.24 1l3gA4 ALA 8 HB3 -0.17 -0.03 -0.27 -0.04 1.41 0.90 1l3gA4 ARG 9 H -0.50 0.25 0.15 -0.55 8.46 7.80 1l3gA4 ARG 9 HA -0.15 -0.02 1.17 -0.75 4.34 4.59 1l3gA4 ARG 9 HB2 -0.11 -0.04 0.07 -0.04 1.90 1.78 1l3gA4 ARG 9 HB3 -0.16 0.02 -0.02 -0.04 1.80 1.60 1l3gA4 ARG 9 HG2 -0.07 -0.01 -0.13 -0.04 1.67 1.43 1l3gA4 ARG 9 HG3 -0.03 0.09 -0.81 -0.04 1.67 0.88 1l3gA4 ARG 9 HD2 -0.04 -0.05 -0.16 -0.04 3.22 2.94 1l3gA4 ARG 9 HD3 -0.02 0.03 -0.14 -0.04 3.22 3.05 1l3gA4 TYR 10 H 0.07 0.66 0.31 -0.55 8.29 8.78 1l3gA4 TYR 10 HA 0.03 0.14 0.76 -0.75 4.56 4.73 1l3gA4 TYR 10 HB2 0.07 -0.06 -0.05 -0.04 3.06 2.98 1l3gA4 TYR 10 HB3 0.10 -0.03 0.02 -0.04 2.98 3.02 1l3gA4 TYR 10 HD2 -0.02 -0.12 0.14 -0.04 7.15 7.11 1l3gA4 TYR 10 HE2 -0.05 -0.03 0.03 -0.04 6.85 6.75 1l3gA4 SER 11 H 0.18 0.18 0.12 -0.55 8.46 8.41 1l3gA4 SER 11 HA 0.02 0.06 0.34 -0.75 4.49 4.16 1l3gA4 SER 11 HB2 -0.09 0.02 0.08 -0.04 3.95 3.92 1l3gA4 SER 11 HB3 0.22 -0.03 -0.64 -0.04 3.93 3.43 1l3gA4 GLY 12 H 0.08 0.05 -0.28 -0.55 8.43 7.74 1l3gA4 GLY 12 HA2 0.04 -0.00 0.23 -0.51 4.01 3.76 1l3gA4 GLY 12 HA3 0.03 0.10 0.40 -0.51 4.01 4.03 1l3gA4 VAL 13 H 0.09 0.39 -1.02 -0.55 8.24 7.15 1l3gA4 VAL 13 HA 0.04 0.14 0.91 -0.75 4.13 4.47 1l3gA4 VAL 13 HB 0.09 0.13 0.03 -0.04 2.12 2.33 1l3gA4 VAL 13 HG13 0.15 -0.05 -0.25 -0.04 0.97 0.77 1l3gA4 VAL 13 HG23 0.07 -0.00 0.01 -0.04 0.95 0.98 1l3gA4 ASP 14 H 0.00 0.16 0.15 -0.55 8.40 8.16 1l3gA4 ASP 14 HA -0.10 -0.20 0.82 -0.75 4.63 4.40 1l3gA4 ASP 14 HB2 -0.08 -0.00 0.04 -0.04 2.71 2.63 1l3gA4 ASP 14 HB3 -0.05 -0.03 0.16 -0.04 2.70 2.74 1l3gA4 VAL 15 H -0.22 1.86 1.67 -0.55 8.24 11.00 1l3gA4 VAL 15 HA -0.47 0.04 0.80 -0.75 4.13 3.75 1l3gA4 VAL 15 HB 0.14 -0.03 0.09 -0.04 2.12 2.27 1l3gA4 VAL 15 HG13 0.30 -0.06 -0.03 -0.04 0.97 1.14 1l3gA4 VAL 15 HG23 -0.01 -0.04 -0.39 -0.04 0.95 0.48 1l3gA4 TYR 16 H 0.42 0.16 0.27 -0.55 8.29 8.59 1l3gA4 TYR 16 HA -0.05 -0.11 1.16 -0.75 4.56 4.81 1l3gA4 TYR 16 HB2 0.34 -0.06 0.00 -0.04 3.06 3.31 1l3gA4 TYR 16 HB3 0.60 0.31 0.11 -0.04 2.98 3.95 1l3gA4 TYR 16 HD2 0.22 -0.03 0.05 -0.04 7.15 7.35 1l3gA4 TYR 16 HE2 0.13 -0.01 -0.36 -0.04 6.85 6.58 1l3gA4 GLU 17 H -0.34 0.32 -0.41 -0.55 8.60 7.62 1l3gA4 GLU 17 HA -0.40 0.38 0.77 -0.75 4.29 4.29 1l3gA4 GLU 17 HB2 -0.03 -0.00 -0.10 -0.04 2.09 1.91 1l3gA4 GLU 17 HB3 0.08 -0.07 -0.23 -0.04 1.99 1.73 1l3gA4 GLU 17 HG2 -0.10 -0.13 -0.74 -0.04 2.34 1.32 1l3gA4 GLU 17 HG3 -0.01 0.07 -0.40 -0.04 2.34 1.96 1l3gA4 PHE 18 H -0.37 0.69 0.36 -0.55 8.34 8.48 1l3gA4 PHE 18 HA 0.01 0.15 1.01 -0.75 4.62 5.04 1l3gA4 PHE 18 HB2 0.06 -0.07 0.03 -0.04 3.15 3.13 1l3gA4 PHE 18 HB3 0.09 0.35 0.18 -0.04 3.06 3.65 1l3gA4 PHE 18 HD2 0.17 -0.24 0.03 -0.04 7.28 7.20 1l3gA4 PHE 18 HE2 0.13 0.23 -0.68 -0.04 7.38 7.01 1l3gA4 PHE 18 HZ 0.27 -0.04 -0.08 -0.04 7.32 7.42 1l3gA4 ILE 19 H 0.03 0.25 0.20 -0.55 8.25 8.18 1l3gA4 ILE 19 HA -0.09 0.30 0.26 -0.75 4.18 3.90 1l3gA4 ILE 19 HB -0.02 0.12 0.18 -0.04 1.89 2.13 1l3gA4 ILE 19 HG12 -0.18 -0.15 -0.11 -0.04 1.49 1.00 1l3gA4 ILE 19 HG13 -0.15 0.09 0.05 -0.04 1.21 1.16 1l3gA4 ILE 19 HG23 -0.07 0.03 -0.09 -0.04 0.93 0.76 1l3gA4 ILE 19 HD13 -0.15 -0.02 -0.10 -0.04 0.88 0.56 1l3gA4 HIS 20 H 0.00 0.76 0.42 -0.55 8.41 9.05 1l3gA4 HIS 20 HA -0.05 0.24 0.68 -0.75 4.63 4.75 1l3gA4 HIS 20 HB2 0.03 0.17 -0.29 -0.04 3.26 3.13 1l3gA4 HIS 20 HB3 0.02 -0.09 -0.05 -0.04 3.20 3.04 1l3gA4 HIS 20 HD2 0.00 -0.09 0.13 -0.04 6.97 6.97 1l3gA4 HIS 20 HE1 -0.29 -0.04 0.03 -0.04 7.75 7.41 1l3gA4 SER 21 H -1.99 0.16 0.14 -0.55 8.46 6.23 1l3gA4 SER 21 HA -0.36 0.15 0.47 -0.75 4.49 3.99 1l3gA4 SER 21 HB2 -0.11 -0.09 -0.00 -0.04 3.95 3.71 1l3gA4 SER 21 HB3 -0.24 0.10 0.08 -0.04 3.93 3.83 1l3gA4 THR 22 H 0.05 0.03 -0.26 -0.55 8.28 7.54 1l3gA4 THR 22 HA -0.12 0.16 0.58 -0.75 4.39 4.26 1l3gA4 THR 22 HB -0.00 -0.10 -0.12 -0.04 4.32 4.06 1l3gA4 THR 22 HG23 0.10 -0.00 -0.15 -0.04 1.22 1.13 1l3gA4 GLY 23 H -0.10 0.27 -0.84 -0.55 8.43 7.21 1l3gA4 GLY 23 HA2 -0.12 0.10 0.29 -0.51 4.01 3.77 1l3gA4 GLY 23 HA3 -0.17 0.13 0.72 -0.51 4.01 4.17 1l3gA4 SER 24 H -0.50 0.17 0.13 -0.55 8.46 7.71 1l3gA4 SER 24 HA -0.25 0.08 -0.04 -0.75 4.49 3.52 1l3gA4 SER 24 HB2 -1.11 -0.01 0.01 -0.04 3.95 2.81 1l3gA4 SER 24 HB3 -2.22 -0.05 -0.03 -0.04 3.93 1.59 1l3gA4 ILE 25 H -0.05 0.69 0.39 -0.55 8.25 8.74 1l3gA4 ILE 25 HA 0.03 0.17 0.76 -0.75 4.18 4.38 1l3gA4 ILE 25 HB 0.32 -0.04 0.13 -0.04 1.89 2.27 1l3gA4 ILE 25 HG12 0.22 0.21 -0.28 -0.04 1.49 1.60 1l3gA4 ILE 25 HG13 0.26 -0.19 -0.14 -0.04 1.21 1.10 1l3gA4 ILE 25 HG23 0.16 -0.03 -0.07 -0.04 0.93 0.95 1l3gA4 ILE 25 HD13 0.03 0.06 -0.97 -0.04 0.88 -0.04 1l3gA4 MET 26 H 0.04 0.12 -0.05 -0.55 8.47 8.03 1l3gA4 MET 26 HA -0.03 1.18 1.29 -0.75 4.52 6.21 1l3gA4 MET 26 HB2 0.04 -0.21 -0.08 -0.04 2.15 1.85 1l3gA4 MET 26 HB3 0.04 -0.04 -0.06 -0.04 2.03 1.93 1l3gA4 MET 26 HG2 -0.03 0.46 -0.42 -0.04 2.63 2.60 1l3gA4 MET 26 HG3 0.07 -0.09 -0.31 -0.04 2.56 2.19 1l3gA4 MET 26 HE3 -0.05 -0.11 -0.07 -0.04 2.10 1.83 1l3gA4 LYS 27 H 0.43 0.24 0.26 -0.55 8.42 8.79 1l3gA4 LYS 27 HA 0.65 0.23 0.87 -0.75 4.32 5.31 1l3gA4 LYS 27 HB2 0.27 -0.11 -0.11 -0.04 1.87 1.88 1l3gA4 LYS 27 HB3 0.28 -0.08 -0.04 -0.04 1.79 1.91 1l3gA4 LYS 27 HG2 0.62 -0.02 0.10 -0.04 1.46 2.12 1l3gA4 LYS 27 HG3 0.85 -0.07 -0.27 -0.04 1.46 1.93 1l3gA4 LYS 27 HD2 -0.28 -0.00 -0.08 -0.04 1.69 1.29 1l3gA4 LYS 27 HD3 -0.16 0.02 -0.09 -0.04 1.68 1.41 1l3gA4 LYS 27 HE2 -2.34 -0.02 -0.05 -0.04 2.99 0.54 1l3gA4 LYS 27 HE3 -4.09 -0.00 -0.10 -0.04 2.99 -1.24 1l3gA4 ARG 28 H 0.62 -0.09 0.21 -0.55 8.46 8.65 1l3gA4 ARG 28 HA 0.41 0.21 0.65 -0.75 4.34 4.85 1l3gA4 ARG 28 HB2 -0.49 0.09 0.07 -0.04 1.90 1.53 1l3gA4 ARG 28 HB3 1.02 -0.20 0.08 -0.04 1.80 2.65 1l3gA4 ARG 28 HG2 0.19 -0.14 0.03 -0.04 1.67 1.71 1l3gA4 ARG 28 HG3 0.04 0.12 0.01 -0.04 1.67 1.80 1l3gA4 ARG 28 HD2 -1.55 0.02 -0.04 -0.04 3.22 1.60 1l3gA4 ARG 28 HD3 -0.13 0.00 -0.01 -0.04 3.22 3.03 1l3gA4 LYS 29 H 0.21 0.37 0.26 -0.55 8.42 8.71 1l3gA4 LYS 29 HA 0.40 0.08 0.40 -0.75 4.32 4.44 1l3gA4 LYS 29 HB2 -0.07 0.29 0.18 -0.04 1.87 2.23 1l3gA4 LYS 29 HB3 0.08 -0.15 0.25 -0.04 1.79 1.93 1l3gA4 LYS 29 HG2 0.09 0.02 0.03 -0.04 1.46 1.56 1l3gA4 LYS 29 HG3 0.03 -0.06 0.02 -0.04 1.46 1.41 1l3gA4 LYS 29 HD2 0.09 -0.05 -0.76 -0.04 1.69 0.93 1l3gA4 LYS 29 HD3 0.10 0.03 -0.41 -0.04 1.68 1.36 1l3gA4 LYS 29 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 1l3gA4 LYS 29 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.90 1l3gA4 LYS 30 H 0.20 0.02 -0.14 -0.55 8.42 7.95 1l3gA4 LYS 30 HA 0.09 0.12 0.39 -0.75 4.32 4.18 1l3gA4 LYS 30 HB2 0.26 -0.13 0.11 -0.04 1.87 2.06 1l3gA4 LYS 30 HB3 0.20 0.07 -0.02 -0.04 1.79 2.00 1l3gA4 LYS 30 HG2 0.09 0.02 0.04 -0.04 1.46 1.57 1l3gA4 LYS 30 HG3 0.10 -0.00 0.05 -0.04 1.46 1.56 1l3gA4 LYS 30 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 1l3gA4 LYS 30 HD3 0.07 0.01 0.01 -0.04 1.68 1.72 1l3gA4 LYS 30 HE2 0.15 -0.03 -0.05 -0.04 2.99 3.02 1l3gA4 LYS 30 HE3 0.08 0.04 0.01 -0.04 2.99 3.08 1l3gA4 ASP 31 H 0.51 -0.05 -0.17 -0.55 8.40 8.15 1l3gA4 ASP 31 HA -0.40 0.27 0.80 -0.75 4.63 4.54 1l3gA4 ASP 31 HB2 -0.82 0.08 0.01 -0.04 2.71 1.94 1l3gA4 ASP 31 HB3 0.53 -0.07 -0.01 -0.04 2.70 3.11 1l3gA4 ASP 32 H 0.03 0.24 -0.25 -0.55 8.40 7.88 1l3gA4 ASP 32 HA 0.19 0.05 0.31 -0.75 4.63 4.43 1l3gA4 ASP 32 HB2 -0.22 -0.03 0.08 -0.04 2.71 2.49 1l3gA4 ASP 32 HB3 -0.16 -0.02 0.08 -0.04 2.70 2.55 1l3gA4 TRP 33 H 0.58 -0.24 0.04 -0.55 7.97 7.81 1l3gA4 TRP 33 HA -0.07 0.08 0.37 -0.75 4.62 4.24 1l3gA4 TRP 33 HB2 -0.44 -0.06 -0.21 -0.04 3.23 2.48 1l3gA4 TRP 33 HB3 -0.26 0.07 -0.49 -0.04 3.23 2.51 1l3gA4 TRP 33 HD1 -0.27 -0.29 0.18 -0.04 7.22 6.79 1l3gA4 TRP 33 HE1 -0.20 -0.31 -0.01 -0.04 10.20 9.64 1l3gA4 TRP 33 HE3 -0.19 0.09 -0.02 -0.04 7.59 7.43 1l3gA4 TRP 33 HZ2 -0.12 -0.00 -0.06 -0.04 7.44 7.22 1l3gA4 TRP 33 HZ3 -0.09 0.05 0.00 -0.04 7.13 7.05 1l3gA4 TRP 33 HH2 -0.09 0.04 -0.02 -0.04 7.19 7.08 1l3gA4 VAL 34 H 0.18 1.47 0.70 -0.55 8.24 10.05 1l3gA4 VAL 34 HA 0.16 0.21 0.83 -0.75 4.13 4.59 1l3gA4 VAL 34 HB -0.05 0.08 0.01 -0.04 2.12 2.11 1l3gA4 VAL 34 HG13 -0.29 -0.02 -0.54 -0.04 0.97 0.08 1l3gA4 VAL 34 HG23 -0.26 0.02 -0.10 -0.04 0.95 0.57 1l3gA4 ASN 35 H 0.10 0.19 0.04 -0.55 8.53 8.32 1l3gA4 ASN 35 HA 0.16 0.11 -0.42 -0.75 4.76 3.85 1l3gA4 ASN 35 HB2 0.01 -0.12 0.21 -0.04 2.88 2.94 1l3gA4 ASN 35 HB3 0.07 -0.06 0.24 -0.04 2.79 3.00 1l3gA4 ASN 35 HD21 -0.02 0.19 0.25 -0.04 7.03 7.41 1l3gA4 ASN 35 HD22 -0.01 -0.12 0.06 -0.04 7.74 7.63 1l3gA4 ALA 36 H 0.14 1.30 0.79 -0.55 8.40 10.09 1l3gA4 ALA 36 HA 0.09 -0.00 0.30 -0.75 4.34 3.97 1l3gA4 ALA 36 HB3 0.14 0.05 0.13 -0.04 1.41 1.68 1l3gA4 THR 37 H 0.07 0.12 -0.93 -0.55 8.28 7.00 1l3gA4 THR 37 HA 0.09 -0.09 0.44 -0.75 4.39 4.07 1l3gA4 THR 37 HB 0.06 0.07 0.09 -0.04 4.32 4.50 1l3gA4 THR 37 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1l3gA4 HIS 38 H 0.20 0.56 0.03 -0.55 8.41 8.66 1l3gA4 HIS 38 HA 0.44 -0.07 0.33 -0.75 4.63 4.57 1l3gA4 HIS 38 HB2 0.12 -0.05 0.03 -0.04 3.26 3.32 1l3gA4 HIS 38 HB3 0.02 0.09 0.10 -0.04 3.20 3.37 1l3gA4 HIS 38 HD2 -0.36 0.05 -0.12 -0.04 6.97 6.50 1l3gA4 HIS 38 HE1 -0.12 -0.07 -0.24 -0.04 7.75 7.27 1l3gA4 ILE 39 H 0.25 0.19 -0.69 -0.55 8.25 7.45 1l3gA4 ILE 39 HA 0.39 0.03 0.50 -0.75 4.18 4.35 1l3gA4 ILE 39 HB 0.11 -0.04 0.01 -0.04 1.89 1.93 1l3gA4 ILE 39 HG12 0.09 0.27 -0.05 -0.04 1.49 1.76 1l3gA4 ILE 39 HG13 0.29 -0.06 -0.18 -0.04 1.21 1.21 1l3gA4 ILE 39 HG23 0.12 0.02 -0.25 -0.04 0.93 0.78 1l3gA4 ILE 39 HD13 -0.40 -0.02 -0.33 -0.04 0.88 0.10 1l3gA4 LEU 40 H 0.15 1.44 0.30 -0.55 8.37 9.71 1l3gA4 LEU 40 HA 0.12 0.16 0.59 -0.75 4.35 4.46 1l3gA4 LEU 40 HB2 0.11 0.11 0.07 -0.04 1.64 1.89 1l3gA4 LEU 40 HB3 0.10 -0.09 -0.16 -0.04 1.64 1.45 1l3gA4 LEU 40 HG 0.09 0.04 -0.19 -0.04 1.64 1.54 1l3gA4 LEU 40 HD13 0.08 0.00 -0.07 -0.04 0.93 0.91 1l3gA4 LEU 40 HD23 0.10 -0.01 -0.20 -0.04 0.89 0.73 1l3gA4 LYS 41 H 0.11 0.12 0.29 -0.55 8.42 8.38 1l3gA4 LYS 41 HA 0.06 0.12 0.17 -0.75 4.32 3.92 1l3gA4 LYS 41 HB2 0.06 -0.12 0.16 -0.04 1.87 1.92 1l3gA4 LYS 41 HB3 0.05 0.06 -0.07 -0.04 1.79 1.79 1l3gA4 LYS 41 HG2 -0.03 -0.04 -0.59 -0.04 1.46 0.76 1l3gA4 LYS 41 HG3 -0.00 -0.04 -0.07 -0.04 1.46 1.31 1l3gA4 LYS 41 HD2 -0.06 -0.00 -0.15 -0.04 1.69 1.43 1l3gA4 LYS 41 HD3 -0.13 0.07 -0.39 -0.04 1.68 1.18 1l3gA4 LYS 41 HE2 -0.30 -0.44 0.12 -0.04 2.99 2.33 1l3gA4 LYS 41 HE3 -0.13 0.05 0.03 -0.04 2.99 2.90 1l3gA4 ALA 42 H 0.15 0.39 -0.59 -0.55 8.40 7.80 1l3gA4 ALA 42 HA -0.06 -0.02 0.44 -0.75 4.34 3.95 1l3gA4 ALA 42 HB3 0.24 -0.08 0.04 -0.04 1.41 1.57 1l3gA4 ALA 43 H 0.11 0.21 -0.61 -0.55 8.40 7.56 1l3gA4 ALA 43 HA 0.09 0.21 0.83 -0.75 4.34 4.71 1l3gA4 ALA 43 HB3 0.12 0.00 0.11 -0.04 1.41 1.60 1l3gA4 ASN 44 H 0.10 0.08 -0.27 -0.55 8.53 7.89 1l3gA4 ASN 44 HA 0.11 0.13 0.70 -0.75 4.76 4.95 1l3gA4 ASN 44 HB2 0.10 -0.05 -0.05 -0.04 2.88 2.84 1l3gA4 ASN 44 HB3 0.09 -0.09 0.11 -0.04 2.79 2.85 1l3gA4 ASN 44 HD21 0.08 -0.01 -0.11 -0.04 7.03 6.95 1l3gA4 ASN 44 HD22 0.07 -0.07 -0.06 -0.04 7.74 7.64 1l3gA4 PHE 45 H 0.13 0.17 -0.05 -0.55 8.34 8.04 1l3gA4 PHE 45 HA 0.01 0.09 0.42 -0.75 4.62 4.39 1l3gA4 PHE 45 HB2 0.01 -0.03 -0.54 -0.04 3.15 2.55 1l3gA4 PHE 45 HB3 0.01 0.00 0.00 -0.04 3.06 3.04 1l3gA4 PHE 45 HD2 0.00 0.04 -0.05 -0.04 7.28 7.22 1l3gA4 PHE 45 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 1l3gA4 PHE 45 HZ -0.01 -0.00 0.02 -0.04 7.32 7.29 1l3gA4 ALA 46 H -0.27 0.18 0.12 -0.55 8.40 7.88 1l3gA4 ALA 46 HA 0.06 -0.00 0.67 -0.75 4.34 4.31 1l3gA4 ALA 46 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 1l3gA4 LYS 47 H 0.10 0.07 0.25 -0.55 8.42 8.28 1l3gA4 LYS 47 HA 0.09 0.26 0.70 -0.75 4.32 4.61 1l3gA4 LYS 47 HB2 0.14 0.18 -0.19 -0.04 1.87 1.95 1l3gA4 LYS 47 HB3 0.10 0.04 0.01 -0.04 1.79 1.90 1l3gA4 LYS 47 HG2 0.04 -0.06 0.14 -0.04 1.46 1.55 1l3gA4 LYS 47 HG3 0.05 -0.03 0.25 -0.04 1.46 1.69 1l3gA4 LYS 47 HD2 0.02 0.09 0.00 -0.04 1.69 1.75 1l3gA4 LYS 47 HD3 0.01 0.02 0.04 -0.04 1.68 1.72 1l3gA4 LYS 47 HE2 0.01 -0.01 0.05 -0.04 2.99 3.01 1l3gA4 LYS 47 HE3 0.04 0.04 0.07 -0.04 2.99 3.10 1l3gA4 ALA 48 H 0.05 0.27 0.16 -0.55 8.40 8.33 1l3gA4 ALA 48 HA 0.04 0.08 0.36 -0.75 4.34 4.07 1l3gA4 ALA 48 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1l3gA4 LYS 49 H 0.06 0.03 -0.61 -0.55 8.42 7.34 1l3gA4 LYS 49 HA 0.04 0.08 0.46 -0.75 4.32 4.15 1l3gA4 LYS 49 HB2 0.06 -0.02 0.11 -0.04 1.87 1.98 1l3gA4 LYS 49 HB3 0.07 0.14 0.01 -0.04 1.79 1.97 1l3gA4 LYS 49 HG2 0.05 0.10 0.03 -0.04 1.46 1.61 1l3gA4 LYS 49 HG3 0.04 -0.04 0.07 -0.04 1.46 1.49 1l3gA4 LYS 49 HD2 0.04 0.03 0.03 -0.04 1.69 1.75 1l3gA4 LYS 49 HD3 0.03 0.06 0.01 -0.04 1.68 1.75 1l3gA4 LYS 49 HE2 0.03 0.03 -0.06 -0.04 2.99 2.95 1l3gA4 LYS 49 HE3 0.03 -0.21 -0.12 -0.04 2.99 2.65 1l3gA4 ARG 50 H 0.08 0.06 0.03 -0.55 8.46 8.07 1l3gA4 ARG 50 HA 0.08 0.00 0.30 -0.75 4.34 3.97 1l3gA4 ARG 50 HB2 0.07 -0.38 0.38 -0.04 1.90 1.93 1l3gA4 ARG 50 HB3 0.06 0.03 -0.03 -0.04 1.80 1.82 1l3gA4 ARG 50 HG2 0.08 0.40 -0.06 -0.04 1.67 2.04 1l3gA4 ARG 50 HG3 0.04 -0.06 -0.11 -0.04 1.67 1.50 1l3gA4 ARG 50 HD2 0.07 -0.11 -0.03 -0.04 3.22 3.11 1l3gA4 ARG 50 HD3 0.08 -0.08 0.04 -0.04 3.22 3.22 1l3gA4 THR 51 H 0.06 0.42 -0.52 -0.55 8.28 7.69 1l3gA4 THR 51 HA 0.07 0.02 0.36 -0.75 4.39 4.09 1l3gA4 THR 51 HB 0.04 0.23 0.13 -0.04 4.32 4.68 1l3gA4 THR 51 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.16 1l3gA4 ARG 52 H 0.04 0.38 -0.23 -0.55 8.46 8.11 1l3gA4 ARG 52 HA 0.01 0.11 0.73 -0.75 4.34 4.44 1l3gA4 ARG 52 HB2 0.03 0.16 0.25 -0.04 1.90 2.29 1l3gA4 ARG 52 HB3 0.03 0.01 0.06 -0.04 1.80 1.86 1l3gA4 ARG 52 HG2 0.02 0.02 -0.00 -0.04 1.67 1.66 1l3gA4 ARG 52 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 1l3gA4 ARG 52 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1l3gA4 ARG 52 HD3 0.00 -0.10 0.11 -0.04 3.22 3.19 1l3gA4 ILE 53 H 0.05 0.54 0.21 -0.55 8.25 8.49 1l3gA4 ILE 53 HA 0.05 0.06 0.31 -0.75 4.18 3.84 1l3gA4 ILE 53 HB 0.07 0.11 -0.01 -0.04 1.89 2.01 1l3gA4 ILE 53 HG12 0.05 0.05 -0.00 -0.04 1.49 1.55 1l3gA4 ILE 53 HG13 0.05 -0.05 0.06 -0.04 1.21 1.23 1l3gA4 ILE 53 HG23 0.08 0.01 -0.23 -0.04 0.93 0.75 1l3gA4 ILE 53 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.83 1l3gA4 LEU 54 H 0.08 0.30 -0.43 -0.55 8.37 7.78 1l3gA4 LEU 54 HA 0.15 0.02 0.39 -0.75 4.35 4.17 1l3gA4 LEU 54 HB2 0.13 0.85 0.26 -0.04 1.64 2.83 1l3gA4 LEU 54 HB3 0.23 -0.07 -0.02 -0.04 1.64 1.74 1l3gA4 LEU 54 HG 0.10 -0.07 -0.06 -0.04 1.64 1.57 1l3gA4 LEU 54 HD13 0.07 -0.08 -0.02 -0.04 0.93 0.86 1l3gA4 LEU 54 HD23 0.11 0.00 -0.26 -0.04 0.89 0.70 1l3gA4 GLU 55 H 0.08 0.33 -0.22 -0.55 8.60 8.24 1l3gA4 GLU 55 HA -0.93 -0.03 0.48 -0.75 4.29 3.05 1l3gA4 GLU 55 HB2 -0.24 -0.05 0.12 -0.04 2.09 1.88 1l3gA4 GLU 55 HB3 -0.02 0.44 0.32 -0.04 1.99 2.69 1l3gA4 GLU 55 HG2 -0.03 0.03 0.21 -0.04 2.34 2.50 1l3gA4 GLU 55 HG3 -0.08 0.23 -0.37 -0.04 2.34 2.08 1l3gA4 LYS 56 H -0.02 0.97 0.13 -0.55 8.42 8.95 1l3gA4 LYS 56 HA -0.03 0.02 0.39 -0.75 4.32 3.94 1l3gA4 LYS 56 HB2 -0.00 -0.05 0.02 -0.04 1.87 1.80 1l3gA4 LYS 56 HB3 0.01 0.05 -0.05 -0.04 1.79 1.76 1l3gA4 LYS 56 HG2 0.02 0.12 -0.90 -0.04 1.46 0.65 1l3gA4 LYS 56 HG3 0.02 -0.04 -0.16 -0.04 1.46 1.23 1l3gA4 LYS 56 HD2 0.03 -0.17 -1.15 -0.04 1.69 0.35 1l3gA4 LYS 56 HD3 0.04 0.06 -0.05 -0.04 1.68 1.69 1l3gA4 LYS 56 HE2 0.03 0.04 -0.10 -0.04 2.99 2.91 1l3gA4 LYS 56 HE3 0.03 -0.04 -0.11 -0.04 2.99 2.83 1l3gA4 GLU 57 H 0.04 0.30 -0.42 -0.55 8.60 7.98 1l3gA4 GLU 57 HA 0.04 0.06 0.64 -0.75 4.29 4.27 1l3gA4 GLU 57 HB2 0.06 -0.11 0.32 -0.04 2.09 2.31 1l3gA4 GLU 57 HB3 0.08 -0.12 0.12 -0.04 1.99 2.04 1l3gA4 GLU 57 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.30 1l3gA4 GLU 57 HG3 0.05 -0.01 0.07 -0.04 2.34 2.41 1l3gA4 VAL 58 H 0.11 0.62 0.07 -0.55 8.24 8.49 1l3gA4 VAL 58 HA 0.16 0.17 0.61 -0.75 4.13 4.32 1l3gA4 VAL 58 HB 0.50 -0.13 0.01 -0.04 2.12 2.46 1l3gA4 VAL 58 HG13 0.20 0.05 -0.20 -0.04 0.97 0.97 1l3gA4 VAL 58 HG23 0.18 -0.12 0.22 -0.04 0.95 1.19 1l3gA4 LEU 59 H -0.10 0.32 0.40 -0.55 8.37 8.43 1l3gA4 LEU 59 HA -0.29 0.01 0.38 -0.75 4.35 3.70 1l3gA4 LEU 59 HB2 -0.61 -0.63 0.52 -0.04 1.64 0.89 1l3gA4 LEU 59 HB3 -0.17 0.07 0.18 -0.04 1.64 1.68 1l3gA4 LEU 59 HG -0.41 -0.11 0.04 -0.04 1.64 1.13 1l3gA4 LEU 59 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.69 1l3gA4 LEU 59 HD23 -0.01 0.03 0.08 -0.04 0.89 0.94 1l3gA4 LYS 60 H 0.00 0.20 -0.65 -0.55 8.42 7.42 1l3gA4 LYS 60 HA 0.03 0.06 0.68 -0.75 4.32 4.33 1l3gA4 LYS 60 HB2 0.00 0.06 0.02 -0.04 1.87 1.92 1l3gA4 LYS 60 HB3 0.03 0.05 -0.08 -0.04 1.79 1.75 1l3gA4 LYS 60 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1l3gA4 LYS 60 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1l3gA4 LYS 60 HD2 0.02 -0.01 0.14 -0.04 1.69 1.80 1l3gA4 LYS 60 HD3 0.01 0.03 -0.08 -0.04 1.68 1.59 1l3gA4 LYS 60 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1l3gA4 LYS 60 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1l3gA4 GLU 61 H 0.08 0.08 -0.39 -0.55 8.60 7.83 1l3gA4 GLU 61 HA 0.08 0.05 0.69 -0.75 4.29 4.36 1l3gA4 GLU 61 HB2 0.10 -0.05 0.37 -0.04 2.09 2.48 1l3gA4 GLU 61 HB3 0.08 -0.14 0.19 -0.04 1.99 2.08 1l3gA4 GLU 61 HG2 0.06 -0.24 -0.01 -0.04 2.34 2.11 1l3gA4 GLU 61 HG3 0.06 -0.01 0.26 -0.04 2.34 2.60 1l3gA4 THR 62 H 0.11 0.31 -0.47 -0.55 8.28 7.68 1l3gA4 THR 62 HA 0.06 -0.04 0.25 -0.75 4.39 3.91 1l3gA4 THR 62 HB 0.36 -0.12 0.48 -0.04 4.32 4.99 1l3gA4 THR 62 HG23 0.71 -0.03 0.02 -0.04 1.22 1.87 1l3gA4 HIS 63 H 0.20 0.30 -0.21 -0.55 8.41 8.15 1l3gA4 HIS 63 HA 0.21 0.19 0.65 -0.75 4.63 4.93 1l3gA4 HIS 63 HB2 0.11 -0.19 -0.67 -0.04 3.26 2.47 1l3gA4 HIS 63 HB3 0.08 0.11 -2.45 -0.04 3.20 0.89 1l3gA4 HIS 63 HD2 0.07 -0.03 -0.67 -0.04 6.97 6.30 1l3gA4 HIS 63 HE1 0.05 -0.03 -0.21 -0.04 7.75 7.51 1l3gA4 GLU 64 H 0.09 0.16 0.21 -0.55 8.60 8.51 1l3gA4 GLU 64 HA 0.21 0.14 0.76 -0.75 4.29 4.65 1l3gA4 GLU 64 HB2 0.75 -0.03 -0.15 -0.04 2.09 2.62 1l3gA4 GLU 64 HB3 0.43 0.02 -0.13 -0.04 1.99 2.27 1l3gA4 GLU 64 HG2 0.06 0.02 -0.32 -0.04 2.34 2.06 1l3gA4 GLU 64 HG3 0.14 -0.05 -0.07 -0.04 2.34 2.33 1l3gA4 LYS 65 H 0.09 0.14 0.10 -0.55 8.42 8.19 1l3gA4 LYS 65 HA -0.18 0.06 0.65 -0.75 4.32 4.09 1l3gA4 LYS 65 HB2 0.04 0.00 0.01 -0.04 1.87 1.88 1l3gA4 LYS 65 HB3 0.03 -0.01 0.12 -0.04 1.79 1.90 1l3gA4 LYS 65 HG2 -0.04 -0.01 -0.24 -0.04 1.46 1.13 1l3gA4 LYS 65 HG3 -0.08 -0.01 -0.02 -0.04 1.46 1.31 1l3gA4 LYS 65 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 1l3gA4 LYS 65 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.60 1l3gA4 LYS 65 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1l3gA4 LYS 65 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1l3gA4 VAL 66 H -0.39 0.08 0.21 -0.55 8.24 7.59 1l3gA4 VAL 66 HA -0.95 0.16 0.57 -0.75 4.13 3.16 1l3gA4 VAL 66 HB -0.87 -0.37 -1.50 -0.04 2.12 -0.66 1l3gA4 VAL 66 HG13 -1.47 -0.02 0.08 -0.04 0.97 -0.48 1l3gA4 VAL 66 HG23 -0.53 -0.12 0.39 -0.04 0.95 0.65 1l3gA4 GLN 67 H -0.16 0.33 0.16 -0.55 8.47 8.26 1l3gA4 GLN 67 HA -0.12 0.14 0.76 -0.75 4.36 4.38 1l3gA4 GLN 67 HB2 0.11 0.07 -0.04 -0.04 2.15 2.25 1l3gA4 GLN 67 HB3 0.02 -0.00 0.00 -0.04 2.02 2.00 1l3gA4 GLN 67 HG2 -0.03 -0.01 -0.06 -0.04 2.40 2.26 1l3gA4 GLN 67 HG3 -0.09 0.31 -0.57 -0.04 2.39 2.00 1l3gA4 GLN 67 HE21 0.02 0.01 -0.07 -0.04 6.97 6.90 1l3gA4 GLN 67 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 1l3gA4 GLY 68 H -0.04 0.24 0.12 -0.55 8.43 8.19 1l3gA4 GLY 68 HA2 -0.03 0.08 0.35 -0.51 4.01 3.91 1l3gA4 GLY 68 HA3 0.05 0.19 0.63 -0.51 4.01 4.38 1l3gA4 GLY 69 H -0.13 0.01 -0.57 -0.55 8.43 7.20 1l3gA4 GLY 69 HA2 -0.24 -0.02 0.20 -0.51 4.01 3.44 1l3gA4 GLY 69 HA3 -0.26 0.28 0.74 -0.51 4.01 4.26 1l3gA4 PHE 70 H -0.01 0.22 -0.41 -0.55 8.34 7.58 1l3gA4 PHE 70 HA -0.01 0.16 0.66 -0.75 4.62 4.68 1l3gA4 PHE 70 HB2 0.02 0.01 -0.04 -0.04 3.15 3.10 1l3gA4 PHE 70 HB3 -0.08 0.06 -0.03 -0.04 3.06 2.97 1l3gA4 PHE 70 HD2 0.02 0.34 0.08 -0.04 7.28 7.69 1l3gA4 PHE 70 HE2 0.14 0.03 0.09 -0.04 7.38 7.59 1l3gA4 PHE 70 HZ 0.04 0.12 0.02 -0.04 7.32 7.46 1l3gA4 GLY 71 H -0.12 0.30 -0.19 -0.55 8.43 7.88 1l3gA4 GLY 71 HA2 -0.30 0.05 0.21 -0.51 4.01 3.46 1l3gA4 GLY 71 HA3 -0.88 0.27 0.60 -0.51 4.01 3.49 1l3gA4 LYS 72 H -0.38 0.10 -0.33 -0.55 8.42 7.25 1l3gA4 LYS 72 HA -0.39 0.22 0.31 -0.75 4.32 3.71 1l3gA4 LYS 72 HB2 -0.27 -0.03 -0.16 -0.04 1.87 1.36 1l3gA4 LYS 72 HB3 -0.30 -0.06 -0.08 -0.04 1.79 1.31 1l3gA4 LYS 72 HG2 -0.14 0.08 0.05 -0.04 1.46 1.41 1l3gA4 LYS 72 HG3 -0.17 -0.01 -0.06 -0.04 1.46 1.18 1l3gA4 LYS 72 HD2 -0.33 -0.09 -0.67 -0.04 1.69 0.55 1l3gA4 LYS 72 HD3 0.04 0.06 -0.61 -0.04 1.68 1.13 1l3gA4 LYS 72 HE2 -0.08 0.03 -0.09 -0.04 2.99 2.81 1l3gA4 LYS 72 HE3 -0.34 -0.03 -0.11 -0.04 2.99 2.46 1l3gA4 TYR 73 H -0.15 -0.09 -0.58 -0.55 8.29 6.92 1l3gA4 TYR 73 HA -0.12 0.18 0.47 -0.75 4.56 4.33 1l3gA4 TYR 73 HB2 -0.12 -0.14 -0.11 -0.04 3.06 2.66 1l3gA4 TYR 73 HB3 -0.10 0.09 -0.40 -0.04 2.98 2.53 1l3gA4 TYR 73 HD2 -0.08 0.06 -0.14 -0.04 7.15 6.94 1l3gA4 TYR 73 HE2 -0.05 0.04 -0.06 -0.04 6.85 6.73 1l3gA4 GLN 74 H -0.23 0.08 -0.30 -0.55 8.47 7.47 1l3gA4 GLN 74 HA -0.05 0.09 0.74 -0.75 4.36 4.39 1l3gA4 GLN 74 HB2 -0.10 -0.12 -0.06 -0.04 2.15 1.83 1l3gA4 GLN 74 HB3 -0.00 -0.01 0.24 -0.04 2.02 2.21 1l3gA4 GLN 74 HG2 -0.50 -0.02 0.10 -0.04 2.40 1.94 1l3gA4 GLN 74 HG3 -0.61 0.30 0.28 -0.04 2.39 2.33 1l3gA4 GLN 74 HE21 -8.83 0.03 -0.08 -0.04 6.97 -1.95 1l3gA4 GLN 74 HE22 -4.20 -0.06 -0.05 -0.04 7.69 3.34 1l3gA4 GLY 75 H -0.57 0.48 0.10 -0.55 8.43 7.89 1l3gA4 GLY 75 HA2 -0.40 -0.25 0.52 -0.51 4.01 3.37 1l3gA4 GLY 75 HA3 -0.23 0.08 0.50 -0.51 4.01 3.85 1l3gA4 THR 76 H -0.16 0.25 0.23 -0.55 8.28 8.05 1l3gA4 THR 76 HA -0.27 0.22 0.89 -0.75 4.39 4.47 1l3gA4 THR 76 HB -0.09 0.03 0.13 -0.04 4.32 4.35 1l3gA4 THR 76 HG23 -0.65 0.01 -0.20 -0.04 1.22 0.34 1l3gA4 TRP 77 H 0.15 0.30 -0.29 -0.55 7.97 7.58 1l3gA4 TRP 77 HA 0.02 -0.11 -0.94 -0.75 4.62 2.83 1l3gA4 TRP 77 HB2 0.18 -0.08 -0.63 -0.04 3.23 2.66 1l3gA4 TRP 77 HB3 0.04 0.00 -0.29 -0.04 3.23 2.94 1l3gA4 TRP 77 HD1 -0.10 -0.19 0.17 -0.04 7.22 7.06 1l3gA4 TRP 77 HE1 -0.15 -0.04 -0.08 -0.04 10.20 9.89 1l3gA4 TRP 77 HE3 0.12 0.11 -0.12 -0.04 7.59 7.65 1l3gA4 TRP 77 HZ2 0.08 0.03 -0.10 -0.04 7.44 7.40 1l3gA4 TRP 77 HZ3 0.11 0.01 -0.33 -0.04 7.13 6.88 1l3gA4 TRP 77 HH2 0.22 0.03 -0.11 -0.04 7.19 7.29 1l3gA4 VAL 78 H 0.26 -0.02 0.62 -0.55 8.24 8.55 1l3gA4 VAL 78 HA 0.28 0.47 0.98 -0.75 4.13 5.11 1l3gA4 VAL 78 HB 0.11 -0.11 0.00 -0.04 2.12 2.08 1l3gA4 VAL 78 HG13 0.16 0.03 0.11 -0.04 0.97 1.24 1l3gA4 VAL 78 HG23 0.12 0.02 0.02 -0.04 0.95 1.07 1l3gA4 PRO 79 HA -0.53 0.21 0.38 -0.51 4.44 3.98 1l3gA4 PRO 79 HB2 -0.13 -0.16 0.19 -0.04 2.28 2.14 1l3gA4 PRO 79 HB3 -0.44 0.13 0.14 -0.04 2.02 1.80 1l3gA4 PRO 79 HG2 0.04 0.08 0.07 -0.04 2.03 2.19 1l3gA4 PRO 79 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1l3gA4 PRO 79 HD2 0.16 0.26 0.23 -0.04 3.68 4.30 1l3gA4 PRO 79 HD3 0.54 0.22 0.27 -0.04 3.65 4.64 1l3gA4 LEU 80 H -0.23 0.93 0.58 -0.55 8.37 9.10 1l3gA4 LEU 80 HA -0.07 -0.13 0.44 -0.75 4.35 3.84 1l3gA4 LEU 80 HB2 -0.11 -0.06 0.12 -0.04 1.64 1.54 1l3gA4 LEU 80 HB3 -0.15 0.71 0.42 -0.04 1.64 2.57 1l3gA4 LEU 80 HG -0.08 -0.04 -0.51 -0.04 1.64 0.97 1l3gA4 LEU 80 HD13 -0.13 0.01 -0.00 -0.04 0.93 0.77 1l3gA4 LEU 80 HD23 -0.19 -0.08 0.08 -0.04 0.89 0.65 1l3gA4 ASN 81 H -0.17 0.16 -0.30 -0.55 8.53 7.67 1l3gA4 ASN 81 HA -0.06 0.09 0.37 -0.75 4.76 4.41 1l3gA4 ASN 81 HB2 -0.15 0.02 0.10 -0.04 2.88 2.81 1l3gA4 ASN 81 HB3 -0.12 0.00 -0.02 -0.04 2.79 2.61 1l3gA4 ASN 81 HD21 -0.07 0.01 0.01 -0.04 7.03 6.94 1l3gA4 ASN 81 HD22 -0.10 -0.01 0.00 -0.04 7.74 7.60 1l3gA4 ILE 82 H -0.07 0.35 -0.31 -0.55 8.25 7.67 1l3gA4 ILE 82 HA -0.01 0.17 0.79 -0.75 4.18 4.37 1l3gA4 ILE 82 HB -0.03 -0.03 -0.01 -0.04 1.89 1.78 1l3gA4 ILE 82 HG12 0.02 -0.01 -0.08 -0.04 1.49 1.38 1l3gA4 ILE 82 HG13 -0.00 0.00 0.05 -0.04 1.21 1.22 1l3gA4 ILE 82 HG23 0.01 0.06 0.05 -0.04 0.93 1.01 1l3gA4 ILE 82 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 1l3gA4 ALA 83 H -0.02 1.15 0.14 -0.55 8.40 9.13 1l3gA4 ALA 83 HA 0.03 0.07 0.35 -0.75 4.34 4.03 1l3gA4 ALA 83 HB3 -0.03 0.04 -0.17 -0.04 1.41 1.20 1l3gA4 LYS 84 H 0.02 0.45 0.03 -0.55 8.42 8.37 1l3gA4 LYS 84 HA 0.27 -0.12 0.37 -0.75 4.32 4.08 1l3gA4 LYS 84 HB2 0.66 0.00 0.02 -0.04 1.87 2.52 1l3gA4 LYS 84 HB3 0.09 0.01 0.13 -0.04 1.79 1.98 1l3gA4 LYS 84 HG2 0.11 -0.11 -0.11 -0.04 1.46 1.31 1l3gA4 LYS 84 HG3 0.24 -0.02 -0.28 -0.04 1.46 1.36 1l3gA4 LYS 84 HD2 0.08 -0.08 -0.07 -0.04 1.69 1.58 1l3gA4 LYS 84 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 1l3gA4 LYS 84 HE2 0.36 -0.02 -0.08 -0.04 2.99 3.20 1l3gA4 LYS 84 HE3 0.20 0.03 -0.06 -0.04 2.99 3.12 1l3gA4 GLN 85 H 0.06 0.17 -0.75 -0.55 8.47 7.40 1l3gA4 GLN 85 HA -0.02 0.05 0.31 -0.75 4.36 3.94 1l3gA4 GLN 85 HB2 -0.02 0.15 0.11 -0.04 2.15 2.36 1l3gA4 GLN 85 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1l3gA4 GLN 85 HG2 -0.04 -0.02 -0.13 -0.04 2.40 2.17 1l3gA4 GLN 85 HG3 -0.05 -0.03 0.05 -0.04 2.39 2.31 1l3gA4 GLN 85 HE21 -0.01 0.06 -0.04 -0.04 6.97 6.93 1l3gA4 GLN 85 HE22 -0.02 -0.05 0.01 -0.04 7.69 7.59 1l3gA4 LEU 86 H 0.06 0.37 -0.43 -0.55 8.37 7.82 1l3gA4 LEU 86 HA 0.00 0.09 0.60 -0.75 4.35 4.30 1l3gA4 LEU 86 HB2 0.04 0.24 0.16 -0.04 1.64 2.04 1l3gA4 LEU 86 HB3 0.07 -0.07 0.03 -0.04 1.64 1.63 1l3gA4 LEU 86 HG 0.02 -0.00 0.08 -0.04 1.64 1.69 1l3gA4 LEU 86 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1l3gA4 LEU 86 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.81 1l3gA4 ALA 87 H 0.14 0.52 -0.00 -0.55 8.40 8.51 1l3gA4 ALA 87 HA 0.18 0.12 0.74 -0.75 4.34 4.62 1l3gA4 ALA 87 HB3 0.28 0.09 0.06 -0.04 1.41 1.80 1l3gA4 GLU 88 H 0.41 0.20 0.15 -0.55 8.60 8.82 1l3gA4 GLU 88 HA 0.74 -0.06 0.27 -0.75 4.29 4.47 1l3gA4 GLU 88 HB2 -1.52 -0.04 0.06 -0.04 2.09 0.55 1l3gA4 GLU 88 HB3 0.52 0.32 0.24 -0.04 1.99 3.02 1l3gA4 GLU 88 HG2 -0.10 0.05 -0.09 -0.04 2.34 2.15 1l3gA4 GLU 88 HG3 -0.27 0.05 -0.80 -0.04 2.34 1.27 1l3gA4 LYS 89 H 0.07 -0.08 -1.56 -0.55 8.42 6.30 1l3gA4 LYS 89 HA -0.10 0.05 0.41 -0.75 4.32 3.94 1l3gA4 LYS 89 HB2 -0.14 0.20 -0.00 -0.04 1.87 1.88 1l3gA4 LYS 89 HB3 -0.14 -0.24 0.22 -0.04 1.79 1.59 1l3gA4 LYS 89 HG2 -1.18 0.01 -0.01 -0.04 1.46 0.23 1l3gA4 LYS 89 HG3 -0.40 0.01 0.03 -0.04 1.46 1.06 1l3gA4 LYS 89 HD2 -0.45 -0.01 0.04 -0.04 1.69 1.23 1l3gA4 LYS 89 HD3 -0.35 0.05 0.09 -0.04 1.68 1.43 1l3gA4 LYS 89 HE2 -0.88 -0.03 0.05 -0.04 2.99 2.09 1l3gA4 LYS 89 HE3 -3.40 0.01 -0.01 -0.04 2.99 -0.45 1l3gA4 PHE 90 H 0.06 0.15 0.16 -0.55 8.34 8.16 1l3gA4 PHE 90 HA 0.15 0.19 0.78 -0.75 4.62 4.99 1l3gA4 PHE 90 HB2 0.07 0.00 0.08 -0.04 3.15 3.26 1l3gA4 PHE 90 HB3 0.07 0.00 0.15 -0.04 3.06 3.24 1l3gA4 PHE 90 HD2 0.08 0.16 -0.94 -0.04 7.28 6.53 1l3gA4 PHE 90 HE2 0.02 0.01 -0.05 -0.04 7.38 7.33 1l3gA4 PHE 90 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1l3gA4 SER 91 H 0.23 0.27 0.08 -0.55 8.46 8.50 1l3gA4 SER 91 HA 0.17 0.14 0.62 -0.75 4.49 4.66 1l3gA4 SER 91 HB2 0.20 -0.34 0.31 -0.04 3.95 4.08 1l3gA4 SER 91 HB3 0.15 0.18 0.14 -0.04 3.93 4.35 1l3gA4 VAL 92 H 0.24 -0.02 -0.06 -0.55 8.24 7.85 1l3gA4 VAL 92 HA 0.16 0.24 0.80 -0.75 4.13 4.58 1l3gA4 VAL 92 HB -0.17 -0.09 -0.11 -0.04 2.12 1.70 1l3gA4 VAL 92 HG13 0.15 0.01 0.02 -0.04 0.97 1.10 1l3gA4 VAL 92 HG23 0.30 -0.04 -0.06 -0.04 0.95 1.12 1l3gA4 TYR 93 H 0.38 0.26 -0.54 -0.55 8.29 7.84 1l3gA4 TYR 93 HA 0.40 -0.04 0.22 -0.75 4.56 4.39 1l3gA4 TYR 93 HB2 0.18 0.46 -0.29 -0.04 3.06 3.37 1l3gA4 TYR 93 HB3 0.17 -0.13 -0.18 -0.04 2.98 2.80 1l3gA4 TYR 93 HD2 0.15 -0.02 0.13 -0.04 7.15 7.36 1l3gA4 TYR 93 HE2 0.02 -0.06 0.00 -0.04 6.85 6.77 1l3gA4 ASP 94 H 0.12 -0.11 -1.27 -0.55 8.40 6.59 1l3gA4 ASP 94 HA -0.19 0.14 0.58 -0.75 4.63 4.40 1l3gA4 ASP 94 HB2 -0.09 0.00 0.01 -0.04 2.71 2.59 1l3gA4 ASP 94 HB3 -0.08 0.03 -0.05 -0.04 2.70 2.56 1l3gA4 GLN 95 H 0.06 0.09 0.11 -0.55 8.47 8.18 1l3gA4 GLN 95 HA 0.01 0.05 0.42 -0.75 4.36 4.08 1l3gA4 GLN 95 HB2 0.06 0.04 0.23 -0.04 2.15 2.43 1l3gA4 GLN 95 HB3 0.23 -0.07 0.02 -0.04 2.02 2.16 1l3gA4 GLN 95 HG2 -0.56 -0.09 0.00 -0.04 2.40 1.71 1l3gA4 GLN 95 HG3 -0.12 0.04 0.09 -0.04 2.39 2.35 1l3gA4 GLN 95 HE21 -0.15 0.04 0.09 -0.04 6.97 6.91 1l3gA4 GLN 95 HE22 -0.06 0.02 0.05 -0.04 7.69 7.65 1l3gA4 LEU 96 H 0.10 0.74 -0.61 -0.55 8.37 8.06 1l3gA4 LEU 96 HA -0.12 0.04 0.43 -0.75 4.35 3.95 1l3gA4 LEU 96 HB2 0.13 0.11 -0.21 -0.04 1.64 1.63 1l3gA4 LEU 96 HB3 -0.54 -0.09 -0.07 -0.04 1.64 0.91 1l3gA4 LEU 96 HG -0.02 0.10 -0.16 -0.04 1.64 1.51 1l3gA4 LEU 96 HD13 0.41 -0.03 -1.32 -0.04 0.93 -0.05 1l3gA4 LEU 96 HD23 -0.65 -0.01 -0.20 -0.04 0.89 -0.02 1l3gA4 LYS 97 H 0.05 0.34 -0.84 -0.55 8.42 7.41 1l3gA4 LYS 97 HA 0.14 0.08 0.33 -0.75 4.32 4.10 1l3gA4 LYS 97 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 1l3gA4 LYS 97 HB3 0.02 0.04 0.15 -0.04 1.79 1.97 1l3gA4 LYS 97 HG2 0.02 -0.03 -0.09 -0.04 1.46 1.31 1l3gA4 LYS 97 HG3 0.04 -0.05 -0.39 -0.04 1.46 1.01 1l3gA4 LYS 97 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1l3gA4 LYS 97 HD3 -0.00 -0.09 -0.04 -0.04 1.68 1.51 1l3gA4 LYS 97 HE2 0.02 0.05 -0.00 -0.04 2.99 3.01 1l3gA4 LYS 97 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1l3gA4 PRO 98 HA 0.01 0.05 0.37 -0.51 4.44 4.36 1l3gA4 PRO 98 HB2 -0.02 -0.10 0.02 -0.04 2.28 2.13 1l3gA4 PRO 98 HB3 0.02 -0.23 -0.29 -0.04 2.02 1.48 1l3gA4 PRO 98 HG2 0.00 -0.18 0.19 -0.04 2.03 2.00 1l3gA4 PRO 98 HG3 0.04 -0.05 0.34 -0.04 2.03 2.32 1l3gA4 PRO 98 HD2 0.02 0.15 0.02 -0.04 3.68 3.83 1l3gA4 PRO 98 HD3 0.02 0.05 0.13 -0.04 3.65 3.81 1l3gA4 LEU 99 H -0.11 0.22 -0.14 -0.55 8.37 7.79 1l3gA4 LEU 99 HA -0.33 0.03 0.26 -0.75 4.35 3.56 1l3gA4 LEU 99 HB2 -0.49 0.05 -0.02 -0.04 1.64 1.14 1l3gA4 LEU 99 HB3 -0.37 -0.05 -0.02 -0.04 1.64 1.17 1l3gA4 LEU 99 HG -0.13 0.04 0.07 -0.04 1.64 1.59 1l3gA4 LEU 99 HD13 -0.11 0.01 -0.07 -0.04 0.93 0.72 1l3gA4 LEU 99 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.57 1l3gA4 PHE 100 H -0.03 0.55 -0.62 -0.55 8.34 7.69 1l3gA4 PHE 100 HA 0.02 0.01 0.51 -0.75 4.62 4.40 1l3gA4 PHE 100 HB2 0.10 0.36 0.07 -0.04 3.15 3.64 1l3gA4 PHE 100 HB3 0.09 -0.06 -0.01 -0.04 3.06 3.04 1l3gA4 PHE 100 HD2 0.11 0.12 -0.09 -0.04 7.28 7.38 1l3gA4 PHE 100 HE2 0.07 -0.10 -0.06 -0.04 7.38 7.25 1l3gA4 PHE 100 HZ 0.04 -0.13 0.10 -0.04 7.32 7.29 1l3gA4 ASP 101 H 0.13 0.16 -0.18 -0.55 8.40 7.96 1l3gA4 ASP 101 HA 0.14 -0.07 0.41 -0.75 4.63 4.36 1l3gA4 ASP 101 HB2 0.04 -0.02 0.35 -0.04 2.71 3.04 1l3gA4 ASP 101 HB3 0.00 -0.15 0.06 -0.04 2.70 2.58 1l3gA4 PHE 102 H 0.17 0.40 -0.75 -0.55 8.34 7.61 1l3gA4 PHE 102 HA 0.00 0.01 0.61 -0.75 4.62 4.49 1l3gA4 PHE 102 HB2 -0.03 -0.06 -0.35 -0.04 3.15 2.67 1l3gA4 PHE 102 HB3 -0.05 -0.03 0.03 -0.04 3.06 2.97 1l3gA4 PHE 102 HD2 -0.01 0.23 0.21 -0.04 7.28 7.67 1l3gA4 PHE 102 HE2 -0.01 -0.02 0.04 -0.04 7.38 7.35 1l3gA4 PHE 102 HZ -0.01 -0.04 0.02 -0.04 7.32 7.25 1l3gA4 THR 103 H -0.10 0.14 0.02 -0.55 8.28 7.80 1l3gA4 THR 103 HA -0.09 0.18 0.73 -0.75 4.39 4.46 1l3gA4 THR 103 HB -0.00 -0.05 0.10 -0.04 4.32 4.33 1l3gA4 THR 103 HG23 -0.03 -0.01 0.07 -0.04 1.22 1.21 1l3gA4 GLN 104 H -0.35 0.14 -0.03 -0.55 8.47 7.69 1l3gA4 GLN 104 HA -0.12 0.18 0.88 -0.75 4.36 4.53 1l3gA4 GLN 104 HB2 -0.32 -0.05 0.10 -0.04 2.15 1.84 1l3gA4 GLN 104 HB3 -0.26 -0.01 0.09 -0.04 2.02 1.81 1l3gA4 GLN 104 HG2 -0.12 0.00 -0.02 -0.04 2.40 2.23 1l3gA4 GLN 104 HG3 -0.11 -0.01 -0.04 -0.04 2.39 2.19 1l3gA4 GLN 104 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.83 1l3gA4 GLN 104 HE22 -0.06 0.02 0.05 -0.04 7.69 7.65 1l3gA4 THR 105 H -0.09 0.25 0.10 -0.55 8.28 7.99 1l3gA4 THR 105 HA -0.06 0.17 0.88 -0.75 4.39 4.62 1l3gA4 THR 105 HB -0.02 0.07 0.00 -0.04 4.32 4.34 1l3gA4 THR 105 HG23 -0.06 -0.00 -0.03 -0.04 1.22 1.08 1l3gA4 ASP 106 H -0.04 0.23 0.14 -0.55 8.40 8.19 1l3gA4 ASP 106 HA -0.03 0.18 0.61 -0.75 4.63 4.64 1l3gA4 ASP 106 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 1l3gA4 ASP 106 HB3 -0.03 0.05 0.05 -0.04 2.70 2.73 1l3gA4 GLY 107 H -0.01 0.05 -0.29 -0.55 8.43 7.63 1l3gA4 GLY 107 HA2 0.00 0.02 0.27 -0.51 4.01 3.80 1l3gA4 GLY 107 HA3 -0.00 0.11 0.52 -0.51 4.01 4.13 1l3gA4 SER 108 H -0.00 -0.13 -0.72 -0.55 8.46 7.06 1l3gA4 SER 108 HA 0.00 -0.01 0.28 -0.75 4.49 4.02 1l3gA4 SER 108 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.87 1l3gA4 SER 108 HB3 0.01 0.11 -0.08 -0.04 3.93 3.92 1l3gA4 ALA 109 H 0.01 -0.01 0.10 -0.55 8.40 7.95 1l3gA4 ALA 109 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 1l3gA4 ALA 109 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1l3gA4 SER 110 H 0.01 -0.01 0.11 -0.55 8.46 8.03 1l3gA4 SER 110 HA 0.04 0.12 0.47 -0.75 4.49 4.37 1l3gA4 SER 110 HB2 0.01 -0.09 0.13 -0.04 3.95 3.96 1l3gA4 SER 110 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1l3gA4 PRO 111 HA 0.04 0.04 0.35 -0.51 4.44 4.36 1l3gA4 PRO 111 HB2 0.08 0.14 -0.07 -0.04 2.28 2.39 1l3gA4 PRO 111 HB3 0.06 -0.02 0.08 -0.04 2.02 2.09 1l3gA4 PRO 111 HG2 0.14 -0.00 0.01 -0.04 2.03 2.13 1l3gA4 PRO 111 HG3 0.09 0.00 0.04 -0.04 2.03 2.12 1l3gA4 PRO 111 HD2 0.08 -0.00 0.19 -0.04 3.68 3.90 1l3gA4 PRO 111 HD3 0.06 0.25 0.21 -0.04 3.65 4.12 1l3gA4 PRO 112 HA 0.01 0.04 0.39 -0.51 4.44 4.37 1l3gA4 PRO 112 HB2 0.00 0.05 -0.09 -0.04 2.28 2.20 1l3gA4 PRO 112 HB3 0.01 -0.03 0.08 -0.04 2.02 2.03 1l3gA4 PRO 112 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 1l3gA4 PRO 112 HG3 0.01 -0.02 0.06 -0.04 2.03 2.05 1l3gA4 PRO 112 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 1l3gA4 PRO 112 HD3 0.02 0.14 0.17 -0.04 3.65 3.94 1l3gA4 PRO 113 HA 0.03 0.04 0.34 -0.51 4.44 4.34 1l3gA4 PRO 113 HB2 -0.01 0.05 0.13 -0.04 2.28 2.41 1l3gA4 PRO 113 HB3 0.02 0.03 0.26 -0.04 2.02 2.30 1l3gA4 PRO 113 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1l3gA4 PRO 113 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1l3gA4 PRO 113 HD2 -0.00 0.07 0.10 -0.04 3.68 3.81 1l3gA4 PRO 113 HD3 0.01 0.18 0.19 -0.04 3.65 3.98 1l3gA4 ALA 114 H -0.15 0.02 0.14 -0.55 8.40 7.87 1l3gA4 ALA 114 HA -0.35 0.13 0.43 -0.75 4.34 3.79 1l3gA4 ALA 114 HB3 -0.87 -0.02 0.10 -0.04 1.41 0.59 1l3gA4 PRO 115 HA -0.02 0.02 0.32 -0.51 4.44 4.24 1l3gA4 PRO 115 HB2 -0.02 -0.01 -0.10 -0.04 2.28 2.11 1l3gA4 PRO 115 HB3 -0.03 0.05 0.05 -0.04 2.02 2.04 1l3gA4 PRO 115 HG2 -0.12 -0.04 0.10 -0.04 2.03 1.93 1l3gA4 PRO 115 HG3 -0.08 0.07 0.07 -0.04 2.03 2.05 1l3gA4 PRO 115 HD2 -0.16 -0.04 0.22 -0.04 3.68 3.66 1l3gA4 PRO 115 HD3 -0.09 0.52 0.29 -0.04 3.65 4.33 1l3gA4 LYS 116 H 0.00 0.11 0.12 -0.55 8.42 8.10 1l3gA4 LYS 116 HA 0.03 0.05 0.33 -0.75 4.32 3.98 1l3gA4 LYS 116 HB2 0.01 -0.03 0.21 -0.04 1.87 2.02 1l3gA4 LYS 116 HB3 0.01 -0.01 0.19 -0.04 1.79 1.94 1l3gA4 LYS 116 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 1l3gA4 LYS 116 HG3 0.02 0.01 0.02 -0.04 1.46 1.46 1l3gA4 LYS 116 HD2 0.01 0.01 0.08 -0.04 1.69 1.75 1l3gA4 LYS 116 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 1l3gA4 LYS 116 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 1l3gA4 LYS 116 HE3 0.03 0.05 -0.16 -0.04 2.99 2.87 1l3gA4 HIS 117 H 0.16 0.45 0.43 -0.55 8.41 8.90 1l3gA4 HIS 117 HA -0.08 0.10 0.88 -0.75 4.63 4.77 1l3gA4 HIS 117 HB2 -0.14 -0.05 -0.01 -0.04 3.26 3.03 1l3gA4 HIS 117 HB3 -0.04 0.12 -0.06 -0.04 3.20 3.17 1l3gA4 HIS 117 HD2 -0.57 -0.08 -0.01 -0.04 6.97 6.26 1l3gA4 HIS 117 HE1 0.29 -0.41 0.21 -0.04 7.75 7.80 1l3gA4 HIS 118 H -0.46 0.08 0.11 -0.55 8.41 7.59 1l3gA4 HIS 118 HA -0.19 0.01 0.33 -0.75 4.63 4.03 1l3gA4 HIS 118 HB2 -0.13 0.02 0.03 -0.04 3.26 3.14 1l3gA4 HIS 118 HB3 -0.15 0.01 0.12 -0.04 3.20 3.13 1l3gA4 HIS 118 HD2 -0.03 0.02 -0.03 -0.04 6.97 6.88 1l3gA4 HIS 118 HE1 0.77 -0.00 -0.05 -0.04 7.75 8.42 1l3gA4 HIS 119 H 0.05 0.09 0.12 -0.55 8.41 8.13 1l3gA4 HIS 119 HA 0.14 0.10 0.66 -0.75 4.63 4.77 1l3gA4 HIS 119 HB2 0.01 -0.03 0.19 -0.04 3.26 3.38 1l3gA4 HIS 119 HB3 -0.02 -0.00 0.18 -0.04 3.20 3.32 1l3gA4 HIS 119 HD2 0.21 0.08 0.09 -0.04 6.97 7.30 1l3gA4 HIS 119 HE1 0.04 0.00 0.03 -0.04 7.75 7.78 1l3gA4 ALA 120 H 0.30 0.22 0.14 -0.55 8.40 8.51 1l3gA4 ALA 120 HA -0.24 0.05 0.47 -0.75 4.34 3.87 1l3gA4 ALA 120 HB3 0.10 0.02 0.02 -0.04 1.41 1.50 1l3gA4 SER 121 H -0.09 0.14 0.15 -0.55 8.46 8.11 1l3gA4 SER 121 HA -0.09 0.13 0.85 -0.75 4.49 4.63 1l3gA4 SER 121 HB2 -0.06 -0.05 0.14 -0.04 3.95 3.93 1l3gA4 SER 121 HB3 -0.05 0.08 -0.03 -0.04 3.93 3.88 1l3gA4 LYS 122 H -0.05 0.12 0.11 -0.55 8.42 8.05 1l3gA4 LYS 122 HA -0.02 0.09 0.61 -0.75 4.32 4.24 1l3gA4 LYS 122 HB2 -0.03 0.02 0.03 -0.04 1.87 1.85 1l3gA4 LYS 122 HB3 -0.02 0.06 0.07 -0.04 1.79 1.86 1l3gA4 LYS 122 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.37 1l3gA4 LYS 122 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.42 1l3gA4 LYS 122 HD2 -0.01 0.04 -0.13 -0.04 1.69 1.55 1l3gA4 LYS 122 HD3 -0.03 -0.20 -1.07 -0.04 1.68 0.35 1l3gA4 LYS 122 HE2 0.01 -0.04 -0.28 -0.04 2.99 2.64 1l3gA4 LYS 122 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.82 1l3gA4 VAL 123 H -0.02 0.08 0.14 -0.55 8.24 7.89 1l3gA4 VAL 123 HA -0.02 -0.02 0.41 -0.75 4.13 3.75 1l3gA4 VAL 123 HB -0.02 -0.01 0.16 -0.04 2.12 2.21 1l3gA4 VAL 123 HG13 -0.02 0.06 -0.18 -0.04 0.97 0.79 1l3gA4 VAL 123 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.93 1l3gA4 ASP 124 H -0.02 0.02 0.08 -0.55 8.40 7.94 1l3gA4 ASP 124 HA -0.03 0.14 0.24 -0.75 4.63 4.23 1l3gA4 ASP 124 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 1l3gA4 ASP 124 HB3 -0.02 -0.01 0.09 -0.04 2.70 2.72