============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 4 1.000 32.994 49.991 128.557 -99.200 -91.000 TYR 9 0.840 37.207 52.913 138.949 -99.200 -91.000 TYR 29 0.840 32.602 53.707 141.829 -99.200 -91.000 TRP 49 1.040 29.206 46.231 117.903 -99.200 -91.000 TRP6 49 1.020 29.892 45.827 120.129 -99.200 -91.000 PHE 54 1.000 16.293 33.584 124.588 -99.200 -91.000 PHE 80 1.000 5.284 34.677 120.077 -99.200 -91.000 HIS 90 0.900 26.907 23.492 122.730 -99.200 -91.000 TYR 100 0.840 27.631 29.543 123.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gxzA1 LEU 1 HA -0.04 -0.07 0.18 -0.75 4.35 3.67 3gxzA1 LEU 1 HB2 -0.11 -0.02 -0.00 -0.04 1.64 1.47 3gxzA1 LEU 1 HB3 -0.12 -0.03 -0.06 -0.04 1.64 1.39 3gxzA1 LEU 1 HG -0.06 0.01 0.02 -0.04 1.64 1.57 3gxzA1 LEU 1 HD13 -0.10 -0.00 -0.01 -0.04 0.93 0.77 3gxzA1 LEU 1 HD23 -0.05 0.00 0.02 -0.04 0.89 0.81 3gxzA1 GLY 2 H -0.03 0.12 0.05 -0.55 8.43 8.02 3gxzA1 GLY 2 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 3gxzA1 GLY 2 HA3 -0.01 0.06 0.50 -0.51 4.01 4.05 3gxzA1 LYS 3 H 0.06 0.15 0.18 -0.55 8.42 8.26 3gxzA1 LYS 3 HA -0.03 -0.03 0.33 -0.75 4.32 3.84 3gxzA1 LYS 3 HB2 0.00 0.21 -0.22 -0.04 1.87 1.82 3gxzA1 LYS 3 HB3 -0.02 -0.05 0.12 -0.04 1.79 1.80 3gxzA1 LYS 3 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 3gxzA1 LYS 3 HG3 -0.00 0.07 -0.13 -0.04 1.46 1.36 3gxzA1 LYS 3 HD2 -0.01 0.02 -0.28 -0.04 1.69 1.38 3gxzA1 LYS 3 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.51 3gxzA1 LYS 3 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 3gxzA1 LYS 3 HE3 -0.01 0.13 -0.07 -0.04 2.99 3.00 3gxzA1 PHE 4 H 0.28 0.06 -0.15 -0.55 8.34 7.97 3gxzA1 PHE 4 HA 0.02 0.19 0.28 -0.75 4.62 4.36 3gxzA1 PHE 4 HB2 0.03 0.05 -0.04 -0.04 3.15 3.14 3gxzA1 PHE 4 HB3 0.03 0.01 -0.03 -0.04 3.06 3.02 3gxzA1 PHE 4 HD2 0.04 -0.02 -0.19 -0.04 7.28 7.07 3gxzA1 PHE 4 HE2 0.06 0.02 -0.12 -0.04 7.38 7.29 3gxzA1 PHE 4 HZ 0.05 0.02 -0.10 -0.04 7.32 7.25 3gxzA1 SER 5 H -0.91 0.04 -0.26 -0.55 8.46 6.79 3gxzA1 SER 5 HA -0.42 0.11 0.21 -0.75 4.49 3.63 3gxzA1 SER 5 HB2 -0.34 0.06 0.08 -0.04 3.95 3.71 3gxzA1 SER 5 HB3 -1.11 -0.05 0.03 -0.04 3.93 2.76 3gxzA1 GLN 6 H -0.12 0.34 -0.64 -0.55 8.47 7.51 3gxzA1 GLN 6 HA -0.04 0.08 0.52 -0.75 4.36 4.16 3gxzA1 GLN 6 HB2 -0.02 0.21 0.09 -0.04 2.15 2.38 3gxzA1 GLN 6 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 3gxzA1 GLN 6 HG2 -0.02 -0.01 0.04 -0.04 2.40 2.37 3gxzA1 GLN 6 HG3 -0.05 -0.10 -0.04 -0.04 2.39 2.15 3gxzA1 GLN 6 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 3gxzA1 GLN 6 HE22 -0.03 -0.06 -0.01 -0.04 7.69 7.55 3gxzA1 THR 7 H 0.02 0.33 -0.20 -0.55 8.28 7.89 3gxzA1 THR 7 HA 0.09 0.19 0.87 -0.75 4.39 4.78 3gxzA1 THR 7 HB 0.08 -0.03 0.21 -0.04 4.32 4.54 3gxzA1 THR 7 HG23 0.03 -0.01 -0.21 -0.04 1.22 0.99 3gxzA1 CYS 8 H 0.09 0.25 0.01 -0.55 8.50 8.29 3gxzA1 CYS 8 HA 0.19 0.22 1.03 -0.75 4.58 5.27 3gxzA1 CYS 8 HB2 0.27 -0.09 -0.17 -0.04 2.97 2.93 3gxzA1 CYS 8 HB3 0.18 -0.04 -0.15 -0.04 2.97 2.92 3gxzA1 TYR 9 H -0.11 0.75 0.39 -0.55 8.29 8.76 3gxzA1 TYR 9 HA 0.04 0.11 0.73 -0.75 4.56 4.69 3gxzA1 TYR 9 HB2 -0.01 -0.09 0.13 -0.04 3.06 3.05 3gxzA1 TYR 9 HB3 -0.00 0.10 -0.31 -0.04 2.98 2.73 3gxzA1 TYR 9 HD2 -0.05 -0.01 -0.16 -0.04 7.15 6.88 3gxzA1 TYR 9 HE2 -0.58 -0.01 -0.11 -0.04 6.85 6.10 3gxzA1 ASN 10 H 0.21 0.14 0.15 -0.55 8.53 8.49 3gxzA1 ASN 10 HA 0.07 0.03 0.41 -0.75 4.76 4.52 3gxzA1 ASN 10 HB2 0.19 -0.03 -0.05 -0.04 2.88 2.95 3gxzA1 ASN 10 HB3 -0.25 0.10 0.13 -0.04 2.79 2.73 3gxzA1 ASN 10 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.96 3gxzA1 ASN 10 HD22 -0.05 -0.01 -0.00 -0.04 7.74 7.64 3gxzA1 SER 11 H 0.07 0.05 0.05 -0.55 8.46 8.08 3gxzA1 SER 11 HA 0.02 0.41 1.09 -0.75 4.49 5.26 3gxzA1 SER 11 HB2 0.14 -0.06 -0.01 -0.04 3.95 3.97 3gxzA1 SER 11 HB3 0.14 0.03 0.01 -0.04 3.93 4.06 3gxzA1 ALA 12 H 0.01 0.65 0.44 -0.55 8.40 8.95 3gxzA1 ALA 12 HA 0.02 0.12 0.78 -0.75 4.34 4.51 3gxzA1 ALA 12 HB3 0.00 0.01 -0.10 -0.04 1.41 1.28 3gxzA1 ILE 13 H 0.01 0.22 0.15 -0.55 8.25 8.08 3gxzA1 ILE 13 HA -0.00 0.38 0.96 -0.75 4.18 4.76 3gxzA1 ILE 13 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 3gxzA1 ILE 13 HG12 -0.01 0.03 -0.19 -0.04 1.49 1.28 3gxzA1 ILE 13 HG13 0.01 0.02 -0.19 -0.04 1.21 1.01 3gxzA1 ILE 13 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 3gxzA1 ILE 13 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3gxzA1 GLN 14 H -0.01 0.61 0.12 -0.55 8.47 8.65 3gxzA1 GLN 14 HA -0.00 0.18 0.97 -0.75 4.36 4.74 3gxzA1 GLN 14 HB2 -0.00 0.01 -0.11 -0.04 2.15 2.00 3gxzA1 GLN 14 HB3 -0.00 -0.03 0.13 -0.04 2.02 2.07 3gxzA1 GLN 14 HG2 -0.00 0.00 -0.03 -0.04 2.40 2.33 3gxzA1 GLN 14 HG3 -0.00 -0.02 -0.10 -0.04 2.39 2.22 3gxzA1 GLN 14 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 3gxzA1 GLN 14 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 3gxzA1 GLY 15 H -0.01 0.22 0.06 -0.55 8.43 8.15 3gxzA1 GLY 15 HA2 -0.01 0.07 0.35 -0.51 4.01 3.91 3gxzA1 GLY 15 HA3 -0.01 0.04 0.69 -0.51 4.01 4.22 3gxzA1 SER 16 H -0.01 0.16 0.20 -0.55 8.46 8.27 3gxzA1 SER 16 HA -0.02 0.28 0.81 -0.75 4.49 4.81 3gxzA1 SER 16 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 3gxzA1 SER 16 HB3 -0.01 0.06 -0.00 -0.04 3.93 3.93 3gxzA1 VAL 17 H -0.01 0.42 -0.15 -0.55 8.24 7.95 3gxzA1 VAL 17 HA -0.01 0.11 0.88 -0.75 4.13 4.36 3gxzA1 VAL 17 HB -0.01 0.13 0.17 -0.04 2.12 2.37 3gxzA1 VAL 17 HG13 -0.01 -0.00 -0.28 -0.04 0.97 0.64 3gxzA1 VAL 17 HG23 0.00 -0.04 -0.00 -0.04 0.95 0.87 3gxzA1 LEU 18 H -0.03 0.62 0.40 -0.55 8.37 8.82 3gxzA1 LEU 18 HA -0.03 0.36 1.18 -0.75 4.35 5.11 3gxzA1 LEU 18 HB2 -0.05 -0.00 0.01 -0.04 1.64 1.56 3gxzA1 LEU 18 HB3 -0.07 0.01 0.17 -0.04 1.64 1.70 3gxzA1 LEU 18 HG -0.14 0.05 -0.44 -0.04 1.64 1.07 3gxzA1 LEU 18 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.77 3gxzA1 LEU 18 HD23 -0.40 -0.02 -0.11 -0.04 0.89 0.32 3gxzA1 THR 19 H -0.03 0.65 0.40 -0.55 8.28 8.76 3gxzA1 THR 19 HA -0.04 0.34 1.19 -0.75 4.39 5.12 3gxzA1 THR 19 HB -0.02 -0.06 0.06 -0.04 4.32 4.26 3gxzA1 THR 19 HG23 -0.03 0.04 -0.12 -0.04 1.22 1.08 3gxzA1 SER 20 H -0.04 0.57 0.38 -0.55 8.46 8.82 3gxzA1 SER 20 HA -0.05 0.37 0.74 -0.75 4.49 4.79 3gxzA1 SER 20 HB2 -0.03 -0.09 -0.33 -0.04 3.95 3.46 3gxzA1 SER 20 HB3 0.05 -0.01 -0.25 -0.04 3.93 3.68 3gxzA1 THR 21 H -0.21 0.63 0.29 -0.55 8.28 8.43 3gxzA1 THR 21 HA -0.08 0.26 1.17 -0.75 4.39 4.99 3gxzA1 THR 21 HB -1.09 -0.02 0.12 -0.04 4.32 3.29 3gxzA1 THR 21 HG23 -0.11 -0.02 -0.16 -0.04 1.22 0.89 3gxzA1 CYS 22 H 0.08 0.60 0.41 -0.55 8.50 9.04 3gxzA1 CYS 22 HA 0.19 0.23 1.14 -0.75 4.58 5.38 3gxzA1 CYS 22 HB2 0.07 -0.04 0.02 -0.04 2.97 2.98 3gxzA1 CYS 22 HB3 0.10 0.13 -0.03 -0.04 2.97 3.13 3gxzA1 GLU 23 H 0.18 0.72 0.36 -0.55 8.60 9.31 3gxzA1 GLU 23 HA -0.29 0.13 0.73 -0.75 4.29 4.10 3gxzA1 GLU 23 HB2 0.01 -0.04 0.11 -0.04 2.09 2.14 3gxzA1 GLU 23 HB3 -0.16 0.07 0.08 -0.04 1.99 1.94 3gxzA1 GLU 23 HG2 0.49 -0.08 0.00 -0.04 2.34 2.71 3gxzA1 GLU 23 HG3 0.25 0.48 0.24 -0.04 2.34 3.26 3gxzA1 ARG 24 H -0.16 0.38 0.10 -0.55 8.46 8.22 3gxzA1 ARG 24 HA -0.03 0.03 0.46 -0.75 4.34 4.05 3gxzA1 ARG 24 HB2 -0.09 -0.03 -0.26 -0.04 1.90 1.49 3gxzA1 ARG 24 HB3 -0.04 -0.05 -0.04 -0.04 1.80 1.63 3gxzA1 ARG 24 HG2 -0.02 0.02 -0.12 -0.04 1.67 1.51 3gxzA1 ARG 24 HG3 -0.05 0.03 -0.36 -0.04 1.67 1.25 3gxzA1 ARG 24 HD2 -0.02 -0.02 -0.13 -0.04 3.22 3.01 3gxzA1 ARG 24 HD3 -0.03 -0.00 -0.07 -0.04 3.22 3.08 3gxzA1 THR 25 H -0.02 0.07 0.06 -0.55 8.28 7.84 3gxzA1 THR 25 HA -0.02 0.09 0.27 -0.75 4.39 3.98 3gxzA1 THR 25 HB -0.01 0.02 0.02 -0.04 4.32 4.31 3gxzA1 THR 25 HG23 -0.01 -0.00 0.07 -0.04 1.22 1.24 3gxzA1 ASN 26 H -0.04 0.12 -0.28 -0.55 8.53 7.79 3gxzA1 ASN 26 HA -0.05 0.15 0.45 -0.75 4.76 4.56 3gxzA1 ASN 26 HB2 -0.02 -0.04 -0.00 -0.04 2.88 2.77 3gxzA1 ASN 26 HB3 -0.02 0.03 0.11 -0.04 2.79 2.87 3gxzA1 ASN 26 HD21 -0.01 -0.05 -0.14 -0.04 7.03 6.79 3gxzA1 ASN 26 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 3gxzA1 GLY 27 H -0.07 0.29 0.11 -0.55 8.43 8.22 3gxzA1 GLY 27 HA2 -0.04 0.01 0.35 -0.51 4.01 3.81 3gxzA1 GLY 27 HA3 -0.05 0.10 0.81 -0.51 4.01 4.36 3gxzA1 GLY 28 H -0.07 0.08 0.04 -0.55 8.43 7.93 3gxzA1 GLY 28 HA2 -0.13 0.15 0.37 -0.51 4.01 3.88 3gxzA1 GLY 28 HA3 -0.03 -0.02 0.40 -0.51 4.01 3.86 3gxzA1 TYR 29 H 0.12 0.18 0.22 -0.55 8.29 8.27 3gxzA1 TYR 29 HA 0.05 0.36 0.95 -0.75 4.56 5.16 3gxzA1 TYR 29 HB2 0.07 -0.07 -0.00 -0.04 3.06 3.02 3gxzA1 TYR 29 HB3 0.04 0.01 -0.04 -0.04 2.98 2.95 3gxzA1 TYR 29 HD2 0.11 -0.04 -0.35 -0.04 7.15 6.82 3gxzA1 TYR 29 HE2 0.12 0.01 -0.10 -0.04 6.85 6.83 3gxzA1 ASN 30 H 0.13 0.59 0.36 -0.55 8.53 9.07 3gxzA1 ASN 30 HA 0.05 0.12 0.69 -0.75 4.76 4.87 3gxzA1 ASN 30 HB2 0.03 0.01 -0.06 -0.04 2.88 2.82 3gxzA1 ASN 30 HB3 0.03 0.00 0.04 -0.04 2.79 2.82 3gxzA1 ASN 30 HD21 0.01 0.02 -0.09 -0.04 7.03 6.93 3gxzA1 ASN 30 HD22 0.01 -0.02 -0.10 -0.04 7.74 7.59 3gxzA1 THR 31 H 0.02 0.19 0.13 -0.55 8.28 8.07 3gxzA1 THR 31 HA -0.02 0.39 1.25 -0.75 4.39 5.26 3gxzA1 THR 31 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 3gxzA1 THR 31 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.03 3gxzA1 SER 32 H -0.02 0.42 0.30 -0.55 8.46 8.62 3gxzA1 SER 32 HA -0.01 0.19 1.01 -0.75 4.49 4.93 3gxzA1 SER 32 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 3gxzA1 SER 32 HB3 -0.00 -0.02 -0.07 -0.04 3.93 3.80 3gxzA1 SER 33 H -0.01 0.23 0.26 -0.55 8.46 8.39 3gxzA1 SER 33 HA -0.04 0.44 1.06 -0.75 4.49 5.20 3gxzA1 SER 33 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.86 3gxzA1 SER 33 HB3 -0.02 -0.00 -0.13 -0.04 3.93 3.74 3gxzA1 ILE 34 H -0.03 0.57 0.34 -0.55 8.25 8.58 3gxzA1 ILE 34 HA -0.00 0.15 0.84 -0.75 4.18 4.41 3gxzA1 ILE 34 HB -0.04 0.03 -0.14 -0.04 1.89 1.70 3gxzA1 ILE 34 HG12 0.01 -0.04 0.10 -0.04 1.49 1.52 3gxzA1 ILE 34 HG13 -0.00 0.02 0.04 -0.04 1.21 1.23 3gxzA1 ILE 34 HG23 -0.04 0.00 -0.05 -0.04 0.93 0.80 3gxzA1 ILE 34 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 3gxzA1 ASP 35 H 0.02 0.20 0.16 -0.55 8.40 8.23 3gxzA1 ASP 35 HA 0.01 0.07 0.69 -0.75 4.63 4.65 3gxzA1 ASP 35 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 3gxzA1 ASP 35 HB3 0.05 0.00 0.20 -0.04 2.70 2.91 3gxzA1 LEU 36 H 0.01 0.79 0.38 -0.55 8.37 9.01 3gxzA1 LEU 36 HA 0.05 0.11 0.48 -0.75 4.35 4.23 3gxzA1 LEU 36 HB2 -0.01 0.17 0.21 -0.04 1.64 1.97 3gxzA1 LEU 36 HB3 -0.01 -0.08 0.17 -0.04 1.64 1.68 3gxzA1 LEU 36 HG -0.00 0.06 0.08 -0.04 1.64 1.74 3gxzA1 LEU 36 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.77 3gxzA1 LEU 36 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 3gxzA1 ASN 37 H 0.03 0.05 -0.30 -0.55 8.53 7.76 3gxzA1 ASN 37 HA 0.01 0.10 0.33 -0.75 4.76 4.45 3gxzA1 ASN 37 HB2 0.00 0.06 0.05 -0.04 2.88 2.95 3gxzA1 ASN 37 HB3 0.00 -0.04 0.11 -0.04 2.79 2.81 3gxzA1 ASN 37 HD21 0.09 0.04 0.10 -0.04 7.03 7.22 3gxzA1 ASN 37 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 3gxzA1 SER 38 H 0.08 0.14 -0.25 -0.55 8.46 7.88 3gxzA1 SER 38 HA 0.10 0.24 0.83 -0.75 4.49 4.91 3gxzA1 SER 38 HB2 0.08 0.02 0.16 -0.04 3.95 4.16 3gxzA1 SER 38 HB3 0.27 -0.01 0.00 -0.04 3.93 4.15 3gxzA1 VAL 39 H 0.06 0.35 -0.34 -0.55 8.24 7.77 3gxzA1 VAL 39 HA 0.13 0.27 1.04 -0.75 4.13 4.82 3gxzA1 VAL 39 HB 0.11 -0.02 0.11 -0.04 2.12 2.28 3gxzA1 VAL 39 HG13 0.38 -0.01 -0.13 -0.04 0.97 1.17 3gxzA1 VAL 39 HG23 0.11 -0.01 -0.09 -0.04 0.95 0.92 3gxzA1 ILE 40 H 0.02 0.31 0.17 -0.55 8.25 8.21 3gxzA1 ILE 40 HA 0.01 0.09 1.02 -0.75 4.18 4.54 3gxzA1 ILE 40 HB -0.28 0.11 0.14 -0.04 1.89 1.81 3gxzA1 ILE 40 HG12 -0.07 0.09 0.05 -0.04 1.49 1.52 3gxzA1 ILE 40 HG13 -0.11 -0.02 -0.29 -0.04 1.21 0.75 3gxzA1 ILE 40 HG23 -0.44 -0.03 -0.20 -0.04 0.93 0.22 3gxzA1 ILE 40 HD13 -0.18 -0.03 -0.06 -0.04 0.88 0.57 3gxzA1 GLU 41 H -0.07 0.62 0.35 -0.55 8.60 8.95 3gxzA1 GLU 41 HA -0.03 0.17 0.74 -0.75 4.29 4.42 3gxzA1 GLU 41 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.08 3gxzA1 GLU 41 HB3 0.01 0.08 -0.28 -0.04 1.99 1.76 3gxzA1 GLU 41 HG2 0.00 0.03 -0.22 -0.04 2.34 2.11 3gxzA1 GLU 41 HG3 -0.01 -0.03 -0.44 -0.04 2.34 1.82 3gxzA1 ASN 42 H -0.03 0.20 0.13 -0.55 8.53 8.28 3gxzA1 ASN 42 HA -0.04 0.30 0.87 -0.75 4.76 5.13 3gxzA1 ASN 42 HB2 -0.04 0.04 -0.10 -0.04 2.88 2.74 3gxzA1 ASN 42 HB3 -0.03 0.00 0.12 -0.04 2.79 2.85 3gxzA1 ASN 42 HD21 -0.02 -0.03 -0.09 -0.04 7.03 6.86 3gxzA1 ASN 42 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.69 3gxzA1 VAL 43 H -0.03 0.89 0.22 -0.55 8.24 8.77 3gxzA1 VAL 43 HA -0.01 0.12 0.90 -0.75 4.13 4.39 3gxzA1 VAL 43 HB -0.01 0.10 0.09 -0.04 2.12 2.26 3gxzA1 VAL 43 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 3gxzA1 VAL 43 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.80 3gxzA1 ASP 44 H -0.01 0.21 0.08 -0.55 8.40 8.13 3gxzA1 ASP 44 HA -0.01 0.04 0.31 -0.75 4.63 4.21 3gxzA1 ASP 44 HB2 -0.01 -0.02 -0.03 -0.04 2.71 2.62 3gxzA1 ASP 44 HB3 -0.01 0.13 0.01 -0.04 2.70 2.79 3gxzA1 GLY 45 H -0.02 0.03 -0.42 -0.55 8.43 7.47 3gxzA1 GLY 45 HA2 -0.02 -0.03 0.22 -0.51 4.01 3.68 3gxzA1 GLY 45 HA3 -0.02 0.18 0.64 -0.51 4.01 4.31 3gxzA1 SER 46 H -0.02 0.52 -0.27 -0.55 8.46 8.14 3gxzA1 SER 46 HA -0.03 0.16 0.98 -0.75 4.49 4.85 3gxzA1 SER 46 HB2 -0.02 0.08 0.08 -0.04 3.95 4.05 3gxzA1 SER 46 HB3 -0.03 0.05 0.00 -0.04 3.93 3.92 3gxzA1 LEU 47 H -0.07 0.14 0.17 -0.55 8.37 8.06 3gxzA1 LEU 47 HA -0.10 0.28 0.80 -0.75 4.35 4.58 3gxzA1 LEU 47 HB2 -0.15 -0.03 0.12 -0.04 1.64 1.54 3gxzA1 LEU 47 HB3 -0.22 0.03 -0.01 -0.04 1.64 1.40 3gxzA1 LEU 47 HG -0.08 -0.02 -0.03 -0.04 1.64 1.47 3gxzA1 LEU 47 HD13 -0.11 -0.00 -0.03 -0.04 0.93 0.75 3gxzA1 LEU 47 HD23 -0.09 0.00 -0.17 -0.04 0.89 0.59 3gxzA1 LYS 48 H -0.12 0.57 0.42 -0.55 8.42 8.73 3gxzA1 LYS 48 HA -0.20 0.13 0.63 -0.75 4.32 4.12 3gxzA1 LYS 48 HB2 0.04 0.00 0.12 -0.04 1.87 1.99 3gxzA1 LYS 48 HB3 -0.02 0.06 -0.10 -0.04 1.79 1.69 3gxzA1 LYS 48 HG2 -0.03 0.01 -0.11 -0.04 1.46 1.30 3gxzA1 LYS 48 HG3 -0.00 -0.03 -0.29 -0.04 1.46 1.09 3gxzA1 LYS 48 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 3gxzA1 LYS 48 HD3 0.01 -0.05 -0.13 -0.04 1.68 1.47 3gxzA1 LYS 48 HE2 0.07 0.32 -0.09 -0.04 2.99 3.25 3gxzA1 LYS 48 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.95 3gxzA1 TRP 49 H 0.15 0.13 0.16 -0.55 7.97 7.87 3gxzA1 TRP 49 HA 0.01 0.16 0.71 -0.75 4.62 4.75 3gxzA1 TRP 49 HB2 0.01 -0.03 0.11 -0.04 3.23 3.28 3gxzA1 TRP 49 HB3 0.01 0.09 -0.01 -0.04 3.23 3.28 3gxzA1 TRP 49 HD1 0.02 -0.00 0.05 -0.04 7.22 7.25 3gxzA1 TRP 49 HE1 0.03 0.00 -0.01 -0.04 10.20 10.18 3gxzA1 TRP 49 HE3 0.01 0.23 0.03 -0.04 7.59 7.82 3gxzA1 TRP 49 HZ2 0.05 -0.02 -0.03 -0.04 7.44 7.39 3gxzA1 TRP 49 HZ3 0.01 -0.02 -0.07 -0.04 7.13 7.01 3gxzA1 TRP 49 HH2 0.04 -0.04 -0.05 -0.04 7.19 7.10 3gxzA1 GLN 50 H 0.23 0.63 0.19 -0.55 8.47 8.97 3gxzA1 GLN 50 HA 0.10 0.12 0.69 -0.75 4.36 4.51 3gxzA1 GLN 50 HB2 0.08 -0.10 -0.36 -0.04 2.15 1.73 3gxzA1 GLN 50 HB3 0.09 0.06 -0.09 -0.04 2.02 2.05 3gxzA1 GLN 50 HG2 0.05 0.12 -0.06 -0.04 2.40 2.48 3gxzA1 GLN 50 HG3 0.04 -0.08 -0.14 -0.04 2.39 2.18 3gxzA1 GLN 50 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.89 3gxzA1 GLN 50 HE22 0.03 -0.03 -0.06 -0.04 7.69 7.58 3gxzA1 PRO 51 HA 0.06 0.07 0.51 -0.51 4.44 4.57 3gxzA1 PRO 51 HB2 0.04 0.03 0.05 -0.04 2.28 2.36 3gxzA1 PRO 51 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 3gxzA1 PRO 51 HG2 0.04 -0.01 -0.03 -0.04 2.03 1.99 3gxzA1 PRO 51 HG3 0.05 0.02 0.04 -0.04 2.03 2.10 3gxzA1 PRO 51 HD2 0.06 0.03 0.20 -0.04 3.68 3.93 3gxzA1 PRO 51 HD3 0.09 0.29 0.22 -0.04 3.65 4.21 3gxzA1 SER 52 H 0.04 0.23 0.24 -0.55 8.46 8.42 3gxzA1 SER 52 HA 0.04 0.16 0.25 -0.75 4.49 4.18 3gxzA1 SER 52 HB2 0.04 0.27 0.01 -0.04 3.95 4.23 3gxzA1 SER 52 HB3 0.06 -0.03 0.03 -0.04 3.93 3.94 3gxzA1 ASN 53 H 0.07 0.11 0.16 -0.55 8.53 8.32 3gxzA1 ASN 53 HA 0.04 0.22 0.96 -0.75 4.76 5.22 3gxzA1 ASN 53 HB2 0.03 0.05 0.06 -0.04 2.88 2.97 3gxzA1 ASN 53 HB3 0.03 0.07 -0.23 -0.04 2.79 2.62 3gxzA1 ASN 53 HD21 0.01 0.03 -0.08 -0.04 7.03 6.95 3gxzA1 ASN 53 HD22 0.01 0.04 -0.08 -0.04 7.74 7.68 3gxzA1 PHE 54 H 0.19 0.08 0.10 -0.55 8.34 8.16 3gxzA1 PHE 54 HA 0.00 0.12 0.31 -0.75 4.62 4.29 3gxzA1 PHE 54 HB2 -0.02 0.02 0.09 -0.04 3.15 3.21 3gxzA1 PHE 54 HB3 -0.01 -0.02 0.09 -0.04 3.06 3.08 3gxzA1 PHE 54 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 3gxzA1 PHE 54 HE2 -0.00 0.01 -0.10 -0.04 7.38 7.25 3gxzA1 PHE 54 HZ -0.00 0.00 -0.10 -0.04 7.32 7.18 3gxzA1 ILE 55 H 0.04 0.04 -0.20 -0.55 8.25 7.58 3gxzA1 ILE 55 HA -0.29 0.12 0.40 -0.75 4.18 3.66 3gxzA1 ILE 55 HB -0.02 -0.03 0.03 -0.04 1.89 1.83 3gxzA1 ILE 55 HG12 -0.01 -0.12 -0.02 -0.04 1.49 1.30 3gxzA1 ILE 55 HG13 -0.01 0.04 -0.01 -0.04 1.21 1.19 3gxzA1 ILE 55 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.76 3gxzA1 ILE 55 HD13 -0.11 0.02 -0.02 -0.04 0.88 0.73 3gxzA1 GLU 56 H -0.00 -0.01 -0.31 -0.55 8.60 7.73 3gxzA1 GLU 56 HA -0.01 0.19 0.57 -0.75 4.29 4.28 3gxzA1 GLU 56 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 3gxzA1 GLU 56 HB3 0.00 0.03 0.14 -0.04 1.99 2.11 3gxzA1 GLU 56 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 3gxzA1 GLU 56 HG3 -0.02 -0.09 -0.16 -0.04 2.34 2.04 3gxzA1 THR 57 H 0.01 0.18 -0.24 -0.55 8.28 7.68 3gxzA1 THR 57 HA 0.06 0.23 1.00 -0.75 4.39 4.93 3gxzA1 THR 57 HB -0.05 -0.05 0.18 -0.04 4.32 4.36 3gxzA1 THR 57 HG23 -0.00 -0.02 -0.19 -0.04 1.22 0.97 3gxzA1 CYS 58 H -0.00 0.30 0.09 -0.55 8.50 8.34 3gxzA1 CYS 58 HA 0.22 0.23 0.94 -0.75 4.58 5.21 3gxzA1 CYS 58 HB2 -0.06 0.10 0.08 -0.04 2.97 3.05 3gxzA1 CYS 58 HB3 0.14 -0.04 0.03 -0.04 2.97 3.06 3gxzA1 ARG 59 H 0.10 0.52 0.34 -0.55 8.46 8.87 3gxzA1 ARG 59 HA -0.07 0.14 0.81 -0.75 4.34 4.47 3gxzA1 ARG 59 HB2 -0.10 -0.05 0.09 -0.04 1.90 1.80 3gxzA1 ARG 59 HB3 -0.05 0.07 -0.33 -0.04 1.80 1.45 3gxzA1 ARG 59 HG2 -0.03 0.07 0.01 -0.04 1.67 1.67 3gxzA1 ARG 59 HG3 -0.10 -0.00 -0.39 -0.04 1.67 1.14 3gxzA1 ARG 59 HD2 -0.30 -0.02 -0.08 -0.04 3.22 2.78 3gxzA1 ARG 59 HD3 -0.74 0.03 -0.13 -0.04 3.22 2.34 3gxzA1 ASN 60 H -0.06 0.15 0.16 -0.55 8.53 8.24 3gxzA1 ASN 60 HA -0.03 0.03 0.41 -0.75 4.76 4.41 3gxzA1 ASN 60 HB2 -0.02 0.03 0.03 -0.04 2.88 2.87 3gxzA1 ASN 60 HB3 -0.02 0.04 0.12 -0.04 2.79 2.88 3gxzA1 ASN 60 HD21 -0.10 0.02 -0.04 -0.04 7.03 6.86 3gxzA1 ASN 60 HD22 -0.07 0.01 -0.08 -0.04 7.74 7.57 3gxzA1 THR 61 H -0.02 -0.01 -0.01 -0.55 8.28 7.69 3gxzA1 THR 61 HA 0.06 0.24 0.69 -0.75 4.39 4.62 3gxzA1 THR 61 HB 0.10 0.01 0.06 -0.04 4.32 4.45 3gxzA1 THR 61 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.13 3gxzA1 GLN 62 H 0.05 0.64 0.43 -0.55 8.47 9.05 3gxzA1 GLN 62 HA 0.02 0.05 0.68 -0.75 4.36 4.36 3gxzA1 GLN 62 HB2 0.02 -0.06 -0.05 -0.04 2.15 2.02 3gxzA1 GLN 62 HB3 0.02 0.04 0.02 -0.04 2.02 2.05 3gxzA1 GLN 62 HG2 0.01 0.18 -0.12 -0.04 2.40 2.43 3gxzA1 GLN 62 HG3 0.02 0.11 -0.49 -0.04 2.39 1.99 3gxzA1 GLN 62 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.84 3gxzA1 GLN 62 HE22 0.00 0.07 -0.08 -0.04 7.69 7.64 3gxzA1 LEU 63 H 0.02 0.13 0.17 -0.55 8.37 8.14 3gxzA1 LEU 63 HA 0.02 0.16 0.80 -0.75 4.35 4.58 3gxzA1 LEU 63 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 3gxzA1 LEU 63 HB3 0.01 -0.04 0.14 -0.04 1.64 1.72 3gxzA1 LEU 63 HG 0.01 0.10 -0.19 -0.04 1.64 1.51 3gxzA1 LEU 63 HD13 0.01 0.05 -0.10 -0.04 0.93 0.85 3gxzA1 LEU 63 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3gxzA1 ALA 64 H 0.01 0.83 0.25 -0.55 8.40 8.95 3gxzA1 ALA 64 HA 0.01 0.13 0.95 -0.75 4.34 4.68 3gxzA1 ALA 64 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 3gxzA1 GLY 65 H 0.01 0.18 0.01 -0.55 8.43 8.09 3gxzA1 GLY 65 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 3gxzA1 GLY 65 HA3 0.01 0.01 0.42 -0.51 4.01 3.94 3gxzA1 SER 66 H 0.00 0.10 0.17 -0.55 8.46 8.19 3gxzA1 SER 66 HA 0.00 0.08 0.29 -0.75 4.49 4.11 3gxzA1 SER 66 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 3gxzA1 SER 66 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 3gxzA1 SER 67 H 0.01 0.04 0.02 -0.55 8.46 7.98 3gxzA1 SER 67 HA 0.01 0.31 0.73 -0.75 4.49 4.78 3gxzA1 SER 67 HB2 0.00 -0.25 0.09 -0.04 3.95 3.76 3gxzA1 SER 67 HB3 0.00 0.11 -0.11 -0.04 3.93 3.89 3gxzA1 GLU 68 H 0.01 0.37 -0.01 -0.55 8.60 8.42 3gxzA1 GLU 68 HA 0.01 0.02 0.72 -0.75 4.29 4.29 3gxzA1 GLU 68 HB2 0.01 -0.09 0.07 -0.04 2.09 2.03 3gxzA1 GLU 68 HB3 0.01 0.39 0.29 -0.04 1.99 2.63 3gxzA1 GLU 68 HG2 0.01 -0.03 -0.14 -0.04 2.34 2.15 3gxzA1 GLU 68 HG3 0.01 0.11 -0.18 -0.04 2.34 2.24 3gxzA1 LEU 69 H 0.01 0.56 0.54 -0.55 8.37 8.92 3gxzA1 LEU 69 HA 0.03 0.22 1.01 -0.75 4.35 4.86 3gxzA1 LEU 69 HB2 0.02 -0.00 0.09 -0.04 1.64 1.69 3gxzA1 LEU 69 HB3 -0.01 -0.02 0.24 -0.04 1.64 1.81 3gxzA1 LEU 69 HG 0.03 -0.05 -0.32 -0.04 1.64 1.27 3gxzA1 LEU 69 HD13 0.11 0.01 0.03 -0.04 0.93 1.04 3gxzA1 LEU 69 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.74 3gxzA1 ALA 70 H 0.04 0.77 0.47 -0.55 8.40 9.14 3gxzA1 ALA 70 HA 0.04 0.24 1.19 -0.75 4.34 5.05 3gxzA1 ALA 70 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 3gxzA1 ALA 71 H 0.06 0.54 0.44 -0.55 8.40 8.90 3gxzA1 ALA 71 HA 0.07 0.26 0.54 -0.75 4.34 4.46 3gxzA1 ALA 71 HB3 0.16 -0.00 -0.09 -0.04 1.41 1.43 3gxzA1 GLU 72 H 0.08 0.59 0.25 -0.55 8.60 8.98 3gxzA1 GLU 72 HA 0.12 0.34 0.96 -0.75 4.29 4.95 3gxzA1 GLU 72 HB2 0.06 -0.03 0.07 -0.04 2.09 2.16 3gxzA1 GLU 72 HB3 0.20 -0.02 -0.11 -0.04 1.99 2.02 3gxzA1 GLU 72 HG2 0.07 -0.01 -0.15 -0.04 2.34 2.20 3gxzA1 GLU 72 HG3 0.04 -0.00 -0.28 -0.04 2.34 2.06 3gxzA1 CYS 73 H 0.13 0.60 0.29 -0.55 8.50 8.97 3gxzA1 CYS 73 HA 0.14 0.23 1.11 -0.75 4.58 5.31 3gxzA1 CYS 73 HB2 0.05 -0.01 -0.01 -0.04 2.97 2.96 3gxzA1 CYS 73 HB3 0.02 0.11 -0.02 -0.04 2.97 3.03 3gxzA1 LYS 74 H -0.22 0.54 0.32 -0.55 8.42 8.49 3gxzA1 LYS 74 HA -0.72 0.16 0.59 -0.75 4.32 3.60 3gxzA1 LYS 74 HB2 -1.06 -0.00 0.05 -0.04 1.87 0.82 3gxzA1 LYS 74 HB3 -0.31 -0.03 0.14 -0.04 1.79 1.55 3gxzA1 LYS 74 HG2 -0.24 0.17 -0.11 -0.04 1.46 1.23 3gxzA1 LYS 74 HG3 -0.49 -0.06 -0.12 -0.04 1.46 0.74 3gxzA1 LYS 74 HD2 -0.16 -0.03 -0.13 -0.04 1.69 1.33 3gxzA1 LYS 74 HD3 -0.43 -0.03 -0.10 -0.04 1.68 1.07 3gxzA1 LYS 74 HE2 -0.11 0.01 0.01 -0.04 2.99 2.86 3gxzA1 LYS 74 HE3 -0.10 0.02 -0.05 -0.04 2.99 2.83 3gxzA1 THR 75 H -0.21 0.60 0.39 -0.55 8.28 8.51 3gxzA1 THR 75 HA -0.07 0.09 0.74 -0.75 4.39 4.39 3gxzA1 THR 75 HB -0.04 -0.19 0.19 -0.04 4.32 4.24 3gxzA1 THR 75 HG23 -0.04 0.04 -0.00 -0.04 1.22 1.17 3gxzA1 ARG 76 H -0.04 0.02 0.18 -0.55 8.46 8.07 3gxzA1 ARG 76 HA -0.04 0.07 0.40 -0.75 4.34 4.02 3gxzA1 ARG 76 HB2 -0.02 -0.09 0.11 -0.04 1.90 1.86 3gxzA1 ARG 76 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 3gxzA1 ARG 76 HG2 -0.02 0.04 0.05 -0.04 1.67 1.71 3gxzA1 ARG 76 HG3 -0.02 -0.03 0.12 -0.04 1.67 1.70 3gxzA1 ARG 76 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 3gxzA1 ARG 76 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 3gxzA1 ALA 77 H -0.03 -0.04 -0.03 -0.55 8.40 7.76 3gxzA1 ALA 77 HA -0.02 0.08 0.58 -0.75 4.34 4.23 3gxzA1 ALA 77 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 3gxzA1 GLN 78 H -0.02 0.08 -0.02 -0.55 8.47 7.97 3gxzA1 GLN 78 HA -0.08 0.45 0.74 -0.75 4.36 4.71 3gxzA1 GLN 78 HB2 -0.01 -0.06 0.19 -0.04 2.15 2.23 3gxzA1 GLN 78 HB3 -0.02 0.01 0.12 -0.04 2.02 2.08 3gxzA1 GLN 78 HG2 -0.02 -0.05 -0.09 -0.04 2.40 2.20 3gxzA1 GLN 78 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.31 3gxzA1 GLN 78 HE21 -0.04 -0.07 -0.06 -0.04 6.97 6.76 3gxzA1 GLN 78 HE22 -0.03 0.28 -0.16 -0.04 7.69 7.74 3gxzA1 GLN 79 H -0.09 0.33 -0.17 -0.55 8.47 8.00 3gxzA1 GLN 79 HA 0.06 0.21 0.92 -0.75 4.36 4.80 3gxzA1 GLN 79 HB2 -0.00 -0.03 -0.11 -0.04 2.15 1.97 3gxzA1 GLN 79 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 3gxzA1 GLN 79 HG2 0.03 0.09 -0.17 -0.04 2.40 2.32 3gxzA1 GLN 79 HG3 0.00 -0.18 -0.55 -0.04 2.39 1.62 3gxzA1 GLN 79 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 3gxzA1 GLN 79 HE22 0.03 0.04 -0.03 -0.04 7.69 7.69 3gxzA1 PHE 80 H 0.29 0.13 0.13 -0.55 8.34 8.33 3gxzA1 PHE 80 HA 0.01 0.40 0.72 -0.75 4.62 5.00 3gxzA1 PHE 80 HB2 0.00 -0.06 0.04 -0.04 3.15 3.10 3gxzA1 PHE 80 HB3 0.01 0.00 -0.18 -0.04 3.06 2.84 3gxzA1 PHE 80 HD2 0.00 -0.02 -0.35 -0.04 7.28 6.88 3gxzA1 PHE 80 HE2 -0.01 0.03 -0.21 -0.04 7.38 7.15 3gxzA1 PHE 80 HZ -0.01 0.03 -0.13 -0.04 7.32 7.17 3gxzA1 VAL 81 H 0.06 0.69 0.37 -0.55 8.24 8.81 3gxzA1 VAL 81 HA 0.07 0.13 0.85 -0.75 4.13 4.43 3gxzA1 VAL 81 HB 0.03 0.02 0.16 -0.04 2.12 2.29 3gxzA1 VAL 81 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.77 3gxzA1 VAL 81 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 3gxzA1 SER 82 H 0.05 0.07 0.18 -0.55 8.46 8.22 3gxzA1 SER 82 HA 0.06 0.25 0.79 -0.75 4.49 4.83 3gxzA1 SER 82 HB2 0.03 -0.04 -0.00 -0.04 3.95 3.90 3gxzA1 SER 82 HB3 0.03 0.03 0.13 -0.04 3.93 4.09 3gxzA1 THR 83 H 0.05 0.49 0.39 -0.55 8.28 8.66 3gxzA1 THR 83 HA 0.03 0.06 0.64 -0.75 4.39 4.35 3gxzA1 THR 83 HB 0.03 0.14 -0.23 -0.04 4.32 4.22 3gxzA1 THR 83 HG23 0.07 0.00 -0.17 -0.04 1.22 1.08 3gxzA1 LYS 84 H 0.02 0.23 0.22 -0.55 8.42 8.34 3gxzA1 LYS 84 HA 0.02 0.29 0.92 -0.75 4.32 4.80 3gxzA1 LYS 84 HB2 0.01 -0.08 -0.09 -0.04 1.87 1.67 3gxzA1 LYS 84 HB3 0.02 0.13 0.08 -0.04 1.79 1.98 3gxzA1 LYS 84 HG2 0.02 0.06 -0.14 -0.04 1.46 1.36 3gxzA1 LYS 84 HG3 0.02 -0.08 -0.21 -0.04 1.46 1.14 3gxzA1 LYS 84 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 3gxzA1 LYS 84 HD3 0.01 0.01 -0.10 -0.04 1.68 1.57 3gxzA1 LYS 84 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.89 3gxzA1 LYS 84 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 3gxzA1 ILE 85 H 0.00 0.67 0.37 -0.55 8.25 8.74 3gxzA1 ILE 85 HA 0.00 0.13 0.72 -0.75 4.18 4.28 3gxzA1 ILE 85 HB -0.03 0.05 -0.13 -0.04 1.89 1.74 3gxzA1 ILE 85 HG12 0.01 0.00 -0.06 -0.04 1.49 1.40 3gxzA1 ILE 85 HG13 0.00 0.03 0.11 -0.04 1.21 1.31 3gxzA1 ILE 85 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.75 3gxzA1 ILE 85 HD13 -0.03 0.00 -0.04 -0.04 0.88 0.77 3gxzA1 ASN 86 H 0.01 0.21 0.13 -0.55 8.53 8.34 3gxzA1 ASN 86 HA 0.01 0.11 0.87 -0.75 4.76 4.99 3gxzA1 ASN 86 HB2 0.01 0.06 0.09 -0.04 2.88 2.99 3gxzA1 ASN 86 HB3 0.01 0.03 0.21 -0.04 2.79 2.99 3gxzA1 ASN 86 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.99 3gxzA1 ASN 86 HD22 -0.00 0.07 -0.00 -0.04 7.74 7.76 3gxzA1 LEU 87 H 0.01 0.68 0.43 -0.55 8.37 8.93 3gxzA1 LEU 87 HA 0.02 0.01 0.36 -0.75 4.35 3.99 3gxzA1 LEU 87 HB2 0.01 0.18 0.21 -0.04 1.64 2.00 3gxzA1 LEU 87 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 3gxzA1 LEU 87 HG -0.00 -0.01 0.20 -0.04 1.64 1.78 3gxzA1 LEU 87 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 3gxzA1 LEU 87 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 3gxzA1 ASP 88 H 0.00 0.02 -0.42 -0.55 8.40 7.46 3gxzA1 ASP 88 HA 0.00 0.19 0.44 -0.75 4.63 4.50 3gxzA1 ASP 88 HB2 -0.01 -0.09 0.02 -0.04 2.71 2.59 3gxzA1 ASP 88 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 3gxzA1 ASP 89 H 0.00 0.46 -0.32 -0.55 8.40 7.99 3gxzA1 ASP 89 HA -0.16 0.02 0.38 -0.75 4.63 4.12 3gxzA1 ASP 89 HB2 0.14 0.00 0.14 -0.04 2.71 2.95 3gxzA1 ASP 89 HB3 -0.01 0.01 -0.00 -0.04 2.70 2.65 3gxzA1 HIS 90 H 0.11 0.12 -0.13 -0.55 8.41 7.97 3gxzA1 HIS 90 HA 0.04 0.26 0.95 -0.75 4.63 5.13 3gxzA1 HIS 90 HB2 0.30 -0.05 -0.02 -0.04 3.26 3.45 3gxzA1 HIS 90 HB3 0.14 0.05 0.13 -0.04 3.20 3.48 3gxzA1 HIS 90 HD2 -0.05 0.19 0.01 -0.04 6.97 7.08 3gxzA1 HIS 90 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.65 3gxzA1 ILE 91 H 0.09 0.44 0.11 -0.55 8.25 8.34 3gxzA1 ILE 91 HA 0.14 0.25 1.11 -0.75 4.18 4.93 3gxzA1 ILE 91 HB 0.04 0.06 0.15 -0.04 1.89 2.10 3gxzA1 ILE 91 HG12 0.06 -0.03 0.03 -0.04 1.49 1.51 3gxzA1 ILE 91 HG13 0.02 -0.04 -0.01 -0.04 1.21 1.14 3gxzA1 ILE 91 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.72 3gxzA1 ILE 91 HD13 0.10 0.02 -0.14 -0.04 0.88 0.81 3gxzA1 ALA 92 H 0.06 0.61 0.27 -0.55 8.40 8.80 3gxzA1 ALA 92 HA 0.01 0.19 1.00 -0.75 4.34 4.80 3gxzA1 ALA 92 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 3gxzA1 ASN 93 H 0.01 0.16 0.11 -0.55 8.53 8.27 3gxzA1 ASN 93 HA 0.01 0.19 0.64 -0.75 4.76 4.85 3gxzA1 ASN 93 HB2 0.01 0.05 0.02 -0.04 2.88 2.91 3gxzA1 ASN 93 HB3 0.01 0.01 0.17 -0.04 2.79 2.93 3gxzA1 ASN 93 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 3gxzA1 ASN 93 HD22 0.00 0.06 -0.00 -0.04 7.74 7.77 3gxzA1 ILE 94 H 0.01 1.03 0.19 -0.55 8.25 8.93 3gxzA1 ILE 94 HA 0.00 0.20 1.04 -0.75 4.18 4.67 3gxzA1 ILE 94 HB 0.01 0.03 0.09 -0.04 1.89 1.99 3gxzA1 ILE 94 HG12 0.01 -0.02 -0.54 -0.04 1.49 0.90 3gxzA1 ILE 94 HG13 0.01 -0.03 -0.12 -0.04 1.21 1.03 3gxzA1 ILE 94 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 3gxzA1 ILE 94 HD13 -0.00 0.03 -0.05 -0.04 0.88 0.82 3gxzA1 ASP 95 H 0.00 0.23 -0.15 -0.55 8.40 7.93 3gxzA1 ASP 95 HA 0.00 0.04 0.29 -0.75 4.63 4.21 3gxzA1 ASP 95 HB2 0.00 -0.00 -0.07 -0.04 2.71 2.59 3gxzA1 ASP 95 HB3 0.00 0.19 -0.36 -0.04 2.70 2.49 3gxzA1 GLY 96 H 0.00 0.04 -0.17 -0.55 8.43 7.76 3gxzA1 GLY 96 HA2 0.01 -0.01 0.26 -0.51 4.01 3.75 3gxzA1 GLY 96 HA3 0.00 0.17 0.51 -0.51 4.01 4.18 3gxzA1 THR 97 H 0.01 0.40 -0.69 -0.55 8.28 7.45 3gxzA1 THR 97 HA 0.01 0.19 1.00 -0.75 4.39 4.83 3gxzA1 THR 97 HB 0.01 0.05 0.01 -0.04 4.32 4.34 3gxzA1 THR 97 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 3gxzA1 LEU 98 H 0.02 0.16 0.11 -0.55 8.37 8.10 3gxzA1 LEU 98 HA 0.02 0.17 0.76 -0.75 4.35 4.56 3gxzA1 LEU 98 HB2 0.02 -0.02 0.13 -0.04 1.64 1.73 3gxzA1 LEU 98 HB3 0.03 0.03 -0.04 -0.04 1.64 1.61 3gxzA1 LEU 98 HG 0.02 -0.02 -0.00 -0.04 1.64 1.59 3gxzA1 LEU 98 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 3gxzA1 LEU 98 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 3gxzA1 LYS 99 H 0.04 0.78 0.35 -0.55 8.42 9.04 3gxzA1 LYS 99 HA 0.06 0.11 0.84 -0.75 4.32 4.58 3gxzA1 LYS 99 HB2 0.03 0.01 -0.02 -0.04 1.87 1.85 3gxzA1 LYS 99 HB3 0.03 -0.00 -0.02 -0.04 1.79 1.75 3gxzA1 LYS 99 HG2 0.03 0.13 -0.57 -0.04 1.46 1.00 3gxzA1 LYS 99 HG3 0.02 0.02 -0.17 -0.04 1.46 1.28 3gxzA1 LYS 99 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 3gxzA1 LYS 99 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3gxzA1 LYS 99 HE2 0.01 0.03 -0.10 -0.04 2.99 2.89 3gxzA1 LYS 99 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 3gxzA1 TYR 100 H 0.16 0.12 0.14 -0.55 8.29 8.16 3gxzA1 TYR 100 HA 0.03 0.35 0.93 -0.75 4.56 5.12 3gxzA1 TYR 100 HB2 0.01 -0.01 0.06 -0.04 3.06 3.07 3gxzA1 TYR 100 HB3 0.01 -0.08 0.17 -0.04 2.98 3.04 3gxzA1 TYR 100 HD2 0.02 0.04 -0.04 -0.04 7.15 7.13 3gxzA1 TYR 100 HE2 -0.06 -0.00 -0.05 -0.04 6.85 6.70 3gxzA1 GLU 101 H -0.00 0.66 0.20 -0.55 8.60 8.91 3gxzA1 GLU 101 HA -0.17 0.19 0.67 -0.75 4.29 4.23 3gxzA1 GLU 101 HB2 -0.03 0.03 0.07 -0.04 2.09 2.12 3gxzA1 GLU 101 HB3 -0.05 -0.01 0.00 -0.04 1.99 1.89 3gxzA1 GLU 101 HG2 0.00 -0.05 -0.23 -0.04 2.34 2.01 3gxzA1 GLU 101 HG3 0.02 0.17 0.02 -0.04 2.34 2.51