============================================================================= 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. TYR 16 0.840 4.626 -7.363 -8.412 -99.200 -91.000 TRP 17 1.040 2.948 -4.514 -5.662 -99.200 -91.000 TRP6 17 1.020 0.982 -5.335 -4.625 -99.200 -91.000 TYR 18 0.840 12.146 -5.010 0.209 -99.200 -91.000 TYR 34 0.840 -3.734 -9.038 7.051 -99.200 -91.000 PHE 40 1.000 0.637 -1.163 -3.339 -99.200 -91.000 TYR 45 0.840 0.102 -0.960 -14.497 -99.200 -91.000 PHE 48 1.000 -2.217 -6.087 -27.025 -99.200 -91.000 PHE 60 1.000 1.027 -4.082 1.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxiE9 ALA 1 HA 0.02 -0.18 0.25 -0.75 4.34 3.68 1gxiE9 ALA 1 HB3 0.01 -0.04 0.08 -0.04 1.41 1.42 1gxiE9 LEU 2 H 0.03 0.03 0.07 -0.55 8.37 7.95 1gxiE9 LEU 2 HA 0.01 0.10 0.54 -0.75 4.35 4.25 1gxiE9 LEU 2 HB2 0.02 -0.16 0.18 -0.04 1.64 1.63 1gxiE9 LEU 2 HB3 0.02 0.09 -0.08 -0.04 1.64 1.63 1gxiE9 LEU 2 HG 0.03 -0.07 -0.01 -0.04 1.64 1.56 1gxiE9 LEU 2 HD13 0.05 0.05 -0.01 -0.04 0.93 0.97 1gxiE9 LEU 2 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.72 1gxiE9 ASN 3 H 0.01 0.19 0.20 -0.55 8.53 8.39 1gxiE9 ASN 3 HA 0.01 0.11 0.56 -0.75 4.76 4.69 1gxiE9 ASN 3 HB2 0.00 -0.03 0.19 -0.04 2.88 3.00 1gxiE9 ASN 3 HB3 0.01 0.12 0.04 -0.04 2.79 2.92 1gxiE9 ASN 3 HD21 0.00 0.49 -0.27 -0.04 7.03 7.22 1gxiE9 ASN 3 HD22 0.00 -0.03 -0.22 -0.04 7.74 7.45 1gxiE9 ARG 4 H 0.00 0.14 0.19 -0.55 8.46 8.25 1gxiE9 ARG 4 HA 0.00 0.04 0.55 -0.75 4.34 4.18 1gxiE9 ARG 4 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 1gxiE9 ARG 4 HB3 0.00 -0.01 0.17 -0.04 1.80 1.92 1gxiE9 ARG 4 HG2 -0.00 -0.06 0.22 -0.04 1.67 1.78 1gxiE9 ARG 4 HG3 -0.00 0.05 0.07 -0.04 1.67 1.75 1gxiE9 ARG 4 HD2 -0.00 0.04 0.04 -0.04 3.22 3.26 1gxiE9 ARG 4 HD3 -0.00 0.04 0.05 -0.04 3.22 3.27 1gxiE9 GLY 5 H -0.01 0.39 0.39 -0.55 8.43 8.65 1gxiE9 GLY 5 HA2 -0.01 0.14 0.66 -0.51 4.01 4.28 1gxiE9 GLY 5 HA3 -0.02 0.01 0.33 -0.51 4.01 3.82 1gxiE9 ASP 6 H -0.01 0.14 0.05 -0.55 8.40 8.03 1gxiE9 ASP 6 HA -0.01 -0.00 0.43 -0.75 4.63 4.30 1gxiE9 ASP 6 HB2 0.00 0.14 -0.06 -0.04 2.71 2.74 1gxiE9 ASP 6 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 1gxiE9 LYS 7 H -0.01 0.05 0.11 -0.55 8.42 8.02 1gxiE9 LYS 7 HA -0.02 0.30 0.50 -0.75 4.32 4.35 1gxiE9 LYS 7 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 1gxiE9 LYS 7 HB3 -0.01 0.05 0.03 -0.04 1.79 1.82 1gxiE9 LYS 7 HG2 -0.03 0.01 -0.20 -0.04 1.46 1.21 1gxiE9 LYS 7 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1gxiE9 LYS 7 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 1gxiE9 LYS 7 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.56 1gxiE9 LYS 7 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1gxiE9 LYS 7 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.92 1gxiE9 VAL 8 H 0.00 0.38 0.10 -0.55 8.24 8.17 1gxiE9 VAL 8 HA 0.01 0.15 0.71 -0.75 4.13 4.26 1gxiE9 VAL 8 HB 0.04 0.10 -0.12 -0.04 2.12 2.09 1gxiE9 VAL 8 HG13 0.02 -0.06 -0.17 -0.04 0.97 0.71 1gxiE9 VAL 8 HG23 0.04 0.00 -0.01 -0.04 0.95 0.94 1gxiE9 ARG 9 H 0.02 0.64 0.25 -0.55 8.46 8.82 1gxiE9 ARG 9 HA 0.04 0.30 0.77 -0.75 4.34 4.70 1gxiE9 ARG 9 HB2 0.01 -0.01 -0.12 -0.04 1.90 1.74 1gxiE9 ARG 9 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1gxiE9 ARG 9 HG2 -0.01 -0.02 -0.41 -0.04 1.67 1.19 1gxiE9 ARG 9 HG3 0.01 -0.05 -0.66 -0.04 1.67 0.93 1gxiE9 ARG 9 HD2 -0.01 -0.03 -0.15 -0.04 3.22 2.99 1gxiE9 ARG 9 HD3 -0.02 -0.02 -0.14 -0.04 3.22 3.00 1gxiE9 ILE 10 H 0.07 0.77 0.29 -0.55 8.25 8.83 1gxiE9 ILE 10 HA -0.12 0.05 0.47 -0.75 4.18 3.81 1gxiE9 ILE 10 HB 0.00 0.12 0.25 -0.04 1.89 2.22 1gxiE9 ILE 10 HG12 0.30 0.26 0.13 -0.04 1.49 2.14 1gxiE9 ILE 10 HG13 0.39 -0.04 -0.02 -0.04 1.21 1.50 1gxiE9 ILE 10 HG23 -0.70 -0.06 -0.13 -0.04 0.93 -0.00 1gxiE9 ILE 10 HD13 0.34 -0.01 -0.18 -0.04 0.88 0.98 1gxiE9 LYS 11 H -0.06 0.89 0.32 -0.55 8.42 9.02 1gxiE9 LYS 11 HA 0.20 0.07 0.76 -0.75 4.32 4.60 1gxiE9 LYS 11 HB2 0.02 0.23 0.21 -0.04 1.87 2.28 1gxiE9 LYS 11 HB3 0.09 -0.05 0.19 -0.04 1.79 1.98 1gxiE9 LYS 11 HG2 0.01 0.00 -0.28 -0.04 1.46 1.15 1gxiE9 LYS 11 HG3 0.03 -0.00 -0.03 -0.04 1.46 1.42 1gxiE9 LYS 11 HD2 0.12 -0.03 -0.03 -0.04 1.69 1.71 1gxiE9 LYS 11 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 1gxiE9 LYS 11 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1gxiE9 LYS 11 HE3 -0.11 0.00 -0.05 -0.04 2.99 2.79 1gxiE9 ARG 12 H 0.05 0.23 -0.20 -0.55 8.46 7.99 1gxiE9 ARG 12 HA -0.10 0.15 0.84 -0.75 4.34 4.47 1gxiE9 ARG 12 HB2 -0.09 -0.03 -0.00 -0.04 1.90 1.75 1gxiE9 ARG 12 HB3 -0.12 0.03 -0.01 -0.04 1.80 1.66 1gxiE9 ARG 12 HG2 -0.37 -0.00 -0.08 -0.04 1.67 1.18 1gxiE9 ARG 12 HG3 -0.11 0.01 -0.05 -0.04 1.67 1.47 1gxiE9 ARG 12 HD2 0.11 0.02 -0.15 -0.04 3.22 3.15 1gxiE9 ARG 12 HD3 -0.04 -0.07 -0.35 -0.04 3.22 2.72 1gxiE9 THR 13 H -0.32 0.21 0.09 -0.55 8.28 7.71 1gxiE9 THR 13 HA -1.17 0.13 0.39 -0.75 4.39 2.99 1gxiE9 THR 13 HB -0.37 0.04 0.12 -0.04 4.32 4.08 1gxiE9 THR 13 HG23 -0.71 0.02 -0.00 -0.04 1.22 0.49 1gxiE9 GLU 14 H -0.16 0.03 -0.45 -0.55 8.60 7.48 1gxiE9 GLU 14 HA -0.09 0.15 0.57 -0.75 4.29 4.16 1gxiE9 GLU 14 HB2 -0.07 -0.02 0.06 -0.04 2.09 2.02 1gxiE9 GLU 14 HB3 -0.07 0.03 0.15 -0.04 1.99 2.06 1gxiE9 GLU 14 HG2 -0.07 0.06 -0.05 -0.04 2.34 2.24 1gxiE9 GLU 14 HG3 -0.10 -0.11 -0.05 -0.04 2.34 2.04 1gxiE9 SER 15 H -0.07 0.47 -0.30 -0.55 8.46 8.01 1gxiE9 SER 15 HA -0.16 0.10 0.48 -0.75 4.49 4.16 1gxiE9 SER 15 HB2 -0.18 0.17 -0.16 -0.04 3.95 3.74 1gxiE9 SER 15 HB3 -0.05 0.08 -0.23 -0.04 3.93 3.69 1gxiE9 TYR 16 H -0.36 0.18 0.15 -0.55 8.29 7.70 1gxiE9 TYR 16 HA 0.01 0.20 0.71 -0.75 4.56 4.73 1gxiE9 TYR 16 HB2 -0.01 0.05 0.14 -0.04 3.06 3.20 1gxiE9 TYR 16 HB3 -0.09 0.01 0.07 -0.04 2.98 2.93 1gxiE9 TYR 16 HD2 -0.13 0.00 0.00 -0.04 7.15 6.99 1gxiE9 TYR 16 HE2 -0.17 0.03 -0.01 -0.04 6.85 6.67 1gxiE9 TRP 17 H -0.26 0.00 -0.18 -0.55 7.97 6.98 1gxiE9 TRP 17 HA -0.19 0.15 0.50 -0.75 4.62 4.34 1gxiE9 TRP 17 HB2 -0.37 -0.01 -0.04 -0.04 3.23 2.78 1gxiE9 TRP 17 HB3 -0.55 0.01 0.09 -0.04 3.23 2.73 1gxiE9 TRP 17 HD1 -0.52 0.17 -0.19 -0.04 7.22 6.64 1gxiE9 TRP 17 HE1 -0.34 0.01 -0.11 -0.04 10.20 9.72 1gxiE9 TRP 17 HE3 -0.23 -0.01 -0.09 -0.04 7.59 7.22 1gxiE9 TRP 17 HZ2 -0.07 -0.11 0.04 -0.04 7.44 7.25 1gxiE9 TRP 17 HZ3 -0.28 0.01 -0.11 -0.04 7.13 6.70 1gxiE9 TRP 17 HH2 -0.08 -0.06 -0.07 -0.04 7.19 6.94 1gxiE9 TYR 18 H 0.18 0.14 -0.72 -0.55 8.29 7.33 1gxiE9 TYR 18 HA -0.01 0.02 0.49 -0.75 4.56 4.30 1gxiE9 TYR 18 HB2 -0.02 0.10 0.08 -0.04 3.06 3.17 1gxiE9 TYR 18 HB3 0.01 0.04 0.09 -0.04 2.98 3.09 1gxiE9 TYR 18 HD2 -0.02 -0.02 -0.10 -0.04 7.15 6.97 1gxiE9 TYR 18 HE2 -0.01 -0.00 -0.12 -0.04 6.85 6.67 1gxiE9 GLY 19 H -0.01 0.62 0.41 -0.55 8.43 8.90 1gxiE9 GLY 19 HA2 -0.23 0.09 0.68 -0.51 4.01 4.04 1gxiE9 GLY 19 HA3 -0.13 0.01 0.25 -0.51 4.01 3.63 1gxiE9 ASP 20 H 0.04 0.31 0.20 -0.55 8.40 8.40 1gxiE9 ASP 20 HA 0.04 0.14 0.89 -0.75 4.63 4.95 1gxiE9 ASP 20 HB2 0.09 0.02 -0.05 -0.04 2.71 2.73 1gxiE9 ASP 20 HB3 0.18 -0.01 0.05 -0.04 2.70 2.88 1gxiE9 VAL 21 H 0.04 0.14 0.20 -0.55 8.24 8.07 1gxiE9 VAL 21 HA 0.03 0.26 0.55 -0.75 4.13 4.22 1gxiE9 VAL 21 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 1gxiE9 VAL 21 HG13 -0.00 -0.04 -0.18 -0.04 0.97 0.70 1gxiE9 VAL 21 HG23 0.01 0.03 -0.21 -0.04 0.95 0.74 1gxiE9 GLY 22 H -0.00 0.53 0.20 -0.55 8.43 8.61 1gxiE9 GLY 22 HA2 -0.17 0.36 0.49 -0.51 4.01 4.18 1gxiE9 GLY 22 HA3 -0.08 -0.01 0.31 -0.51 4.01 3.72 1gxiE9 THR 23 H -0.14 0.15 0.21 -0.55 8.28 7.94 1gxiE9 THR 23 HA -0.05 0.32 0.54 -0.75 4.39 4.45 1gxiE9 THR 23 HB -0.10 -0.03 0.14 -0.04 4.32 4.28 1gxiE9 THR 23 HG23 -0.04 0.02 -0.24 -0.04 1.22 0.91 1gxiE9 VAL 24 H -0.03 0.60 0.36 -0.55 8.24 8.62 1gxiE9 VAL 24 HA -0.03 0.23 0.58 -0.75 4.13 4.16 1gxiE9 VAL 24 HB 0.02 0.07 0.08 -0.04 2.12 2.25 1gxiE9 VAL 24 HG13 0.00 0.02 0.36 -0.04 0.97 1.31 1gxiE9 VAL 24 HG23 0.03 -0.04 -0.06 -0.04 0.95 0.85 1gxiE9 ALA 25 H -0.06 0.90 0.38 -0.55 8.40 9.07 1gxiE9 ALA 25 HA -0.03 0.05 0.64 -0.75 4.34 4.25 1gxiE9 ALA 25 HB3 -0.06 0.03 0.14 -0.04 1.41 1.47 1gxiE9 SER 26 H -0.01 0.25 -0.40 -0.55 8.46 7.76 1gxiE9 SER 26 HA 0.01 0.17 0.54 -0.75 4.49 4.46 1gxiE9 SER 26 HB2 0.02 0.11 -0.06 -0.04 3.95 3.98 1gxiE9 SER 26 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 1gxiE9 VAL 27 H 0.01 0.12 0.06 -0.55 8.24 7.88 1gxiE9 VAL 27 HA 0.01 0.14 0.11 -0.75 4.13 3.63 1gxiE9 VAL 27 HB 0.01 0.09 0.14 -0.04 2.12 2.32 1gxiE9 VAL 27 HG13 0.01 0.00 -0.00 -0.04 0.97 0.94 1gxiE9 VAL 27 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 1gxiE9 GLU 28 H 0.00 0.09 -0.75 -0.55 8.60 7.39 1gxiE9 GLU 28 HA -0.00 0.17 0.66 -0.75 4.29 4.36 1gxiE9 GLU 28 HB2 -0.01 0.06 -0.01 -0.04 2.09 2.09 1gxiE9 GLU 28 HB3 -0.01 0.02 -0.05 -0.04 1.99 1.91 1gxiE9 GLU 28 HG2 -0.01 -0.18 -0.48 -0.04 2.34 1.63 1gxiE9 GLU 28 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.23 1gxiE9 LYS 29 H -0.00 0.11 0.11 -0.55 8.42 8.08 1gxiE9 LYS 29 HA 0.01 0.19 0.73 -0.75 4.32 4.48 1gxiE9 LYS 29 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 1gxiE9 LYS 29 HB3 0.00 0.02 0.03 -0.04 1.79 1.79 1gxiE9 LYS 29 HG2 -0.01 -0.07 -0.03 -0.04 1.46 1.31 1gxiE9 LYS 29 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.42 1gxiE9 LYS 29 HD2 0.00 0.11 -0.30 -0.04 1.69 1.47 1gxiE9 LYS 29 HD3 -0.00 -0.01 -0.10 -0.04 1.68 1.52 1gxiE9 LYS 29 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1gxiE9 LYS 29 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1gxiE9 SER 30 H 0.01 0.34 0.24 -0.55 8.46 8.50 1gxiE9 SER 30 HA 0.03 0.07 0.43 -0.75 4.49 4.27 1gxiE9 SER 30 HB2 0.02 -0.06 0.28 -0.04 3.95 4.15 1gxiE9 SER 30 HB3 0.04 0.11 0.27 -0.04 3.93 4.31 1gxiE9 GLY 31 H 0.01 0.16 -0.66 -0.55 8.43 7.40 1gxiE9 GLY 31 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 1gxiE9 GLY 31 HA3 0.01 0.08 0.36 -0.51 4.01 3.96 1gxiE9 ILE 32 H 0.03 0.58 -0.71 -0.55 8.25 7.60 1gxiE9 ILE 32 HA 0.01 0.13 0.54 -0.75 4.18 4.11 1gxiE9 ILE 32 HB 0.05 -0.03 0.03 -0.04 1.89 1.89 1gxiE9 ILE 32 HG12 0.02 0.07 -0.21 -0.04 1.49 1.33 1gxiE9 ILE 32 HG13 0.03 -0.04 -0.28 -0.04 1.21 0.88 1gxiE9 ILE 32 HG23 0.03 0.02 0.06 -0.04 0.93 1.00 1gxiE9 ILE 32 HD13 0.04 0.01 -0.02 -0.04 0.88 0.86 1gxiE9 LEU 33 H 0.02 0.08 0.06 -0.55 8.37 7.99 1gxiE9 LEU 33 HA -0.09 0.09 0.42 -0.75 4.35 4.02 1gxiE9 LEU 33 HB2 -0.03 0.02 0.11 -0.04 1.64 1.69 1gxiE9 LEU 33 HB3 0.04 -0.06 0.14 -0.04 1.64 1.72 1gxiE9 LEU 33 HG -0.76 -0.00 -0.20 -0.04 1.64 0.63 1gxiE9 LEU 33 HD13 -0.20 0.01 0.00 -0.04 0.93 0.70 1gxiE9 LEU 33 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1gxiE9 TYR 34 H 0.16 0.06 -0.03 -0.55 8.29 7.94 1gxiE9 TYR 34 HA 0.05 0.14 0.65 -0.75 4.56 4.64 1gxiE9 TYR 34 HB2 0.03 -0.05 0.02 -0.04 3.06 3.03 1gxiE9 TYR 34 HB3 0.06 0.01 -0.28 -0.04 2.98 2.73 1gxiE9 TYR 34 HD2 0.07 -0.06 -0.22 -0.04 7.15 6.89 1gxiE9 TYR 34 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 1gxiE9 PRO 35 HA 0.06 0.34 0.35 -0.51 4.44 4.69 1gxiE9 PRO 35 HB2 0.05 -0.07 -0.10 -0.04 2.28 2.13 1gxiE9 PRO 35 HB3 0.04 0.13 0.02 -0.04 2.02 2.16 1gxiE9 PRO 35 HG2 0.10 -0.17 0.21 -0.04 2.03 2.12 1gxiE9 PRO 35 HG3 0.05 0.06 0.12 -0.04 2.03 2.21 1gxiE9 PRO 35 HD2 0.13 0.05 0.39 -0.04 3.68 4.21 1gxiE9 PRO 35 HD3 0.02 0.42 0.22 -0.04 3.65 4.27 1gxiE9 VAL 36 H 0.15 0.37 0.07 -0.55 8.24 8.28 1gxiE9 VAL 36 HA 0.08 0.03 0.48 -0.75 4.13 3.96 1gxiE9 VAL 36 HB 0.23 -0.04 -0.01 -0.04 2.12 2.26 1gxiE9 VAL 36 HG13 0.18 0.01 -0.19 -0.04 0.97 0.93 1gxiE9 VAL 36 HG23 0.09 0.02 -0.05 -0.04 0.95 0.97 1gxiE9 ILE 37 H 0.02 0.21 -0.02 -0.55 8.25 7.91 1gxiE9 ILE 37 HA -0.08 0.16 0.20 -0.75 4.18 3.72 1gxiE9 ILE 37 HB -0.03 0.01 -0.21 -0.04 1.89 1.62 1gxiE9 ILE 37 HG12 -0.03 -0.06 -0.18 -0.04 1.49 1.17 1gxiE9 ILE 37 HG13 0.01 0.03 -0.17 -0.04 1.21 1.04 1gxiE9 ILE 37 HG23 -0.08 -0.02 -0.22 -0.04 0.93 0.57 1gxiE9 ILE 37 HD13 -0.01 0.04 0.04 -0.04 0.88 0.91 1gxiE9 VAL 38 H -0.11 0.60 0.17 -0.55 8.24 8.35 1gxiE9 VAL 38 HA -0.16 0.29 0.82 -0.75 4.13 4.32 1gxiE9 VAL 38 HB 0.29 0.04 -0.08 -0.04 2.12 2.33 1gxiE9 VAL 38 HG13 -0.15 0.05 -0.28 -0.04 0.97 0.55 1gxiE9 VAL 38 HG23 0.12 -0.03 -0.37 -0.04 0.95 0.63 1gxiE9 ARG 39 H -0.37 0.18 0.13 -0.55 8.46 7.84 1gxiE9 ARG 39 HA -0.51 0.23 0.65 -0.75 4.34 3.95 1gxiE9 ARG 39 HB2 -0.23 0.06 0.32 -0.04 1.90 2.00 1gxiE9 ARG 39 HB3 -0.26 -0.11 0.16 -0.04 1.80 1.54 1gxiE9 ARG 39 HG2 -0.13 -0.04 0.04 -0.04 1.67 1.49 1gxiE9 ARG 39 HG3 -0.19 0.09 0.04 -0.04 1.67 1.57 1gxiE9 ARG 39 HD2 -0.11 0.00 0.02 -0.04 3.22 3.09 1gxiE9 ARG 39 HD3 -0.20 0.07 0.05 -0.04 3.22 3.10 1gxiE9 PHE 40 H -0.52 0.45 0.32 -0.55 8.34 8.03 1gxiE9 PHE 40 HA -0.19 0.16 0.80 -0.75 4.62 4.64 1gxiE9 PHE 40 HB2 -0.58 0.03 -0.19 -0.04 3.15 2.37 1gxiE9 PHE 40 HB3 -0.49 -0.14 -0.01 -0.04 3.06 2.38 1gxiE9 PHE 40 HD2 -0.68 0.06 -0.17 -0.04 7.28 6.46 1gxiE9 PHE 40 HE2 -0.37 -0.05 -0.22 -0.04 7.38 6.70 1gxiE9 PHE 40 HZ -0.08 -0.04 -0.16 -0.04 7.32 7.00 1gxiE9 ASP 41 H 0.07 0.15 0.18 -0.55 8.40 8.25 1gxiE9 ASP 41 HA 0.15 0.17 0.80 -0.75 4.63 4.99 1gxiE9 ASP 41 HB2 0.10 0.02 0.11 -0.04 2.71 2.90 1gxiE9 ASP 41 HB3 0.05 0.01 0.03 -0.04 2.70 2.75 1gxiE9 ARG 42 H 0.10 -0.01 0.04 -0.55 8.46 8.04 1gxiE9 ARG 42 HA 0.17 0.15 0.42 -0.75 4.34 4.33 1gxiE9 ARG 42 HB2 0.15 -0.06 0.08 -0.04 1.90 2.02 1gxiE9 ARG 42 HB3 0.31 0.10 0.13 -0.04 1.80 2.30 1gxiE9 ARG 42 HG2 0.14 0.04 0.02 -0.04 1.67 1.83 1gxiE9 ARG 42 HG3 0.11 -0.09 0.03 -0.04 1.67 1.69 1gxiE9 ARG 42 HD2 0.11 -0.08 -0.07 -0.04 3.22 3.14 1gxiE9 ARG 42 HD3 0.18 0.27 0.10 -0.04 3.22 3.73 1gxiE9 VAL 43 H 0.01 0.36 -0.66 -0.55 8.24 7.40 1gxiE9 VAL 43 HA 0.39 0.11 0.42 -0.75 4.13 4.31 1gxiE9 VAL 43 HB -0.46 0.01 -0.20 -0.04 2.12 1.43 1gxiE9 VAL 43 HG13 0.11 -0.01 -0.46 -0.04 0.97 0.57 1gxiE9 VAL 43 HG23 0.08 0.00 -0.37 -0.04 0.95 0.63 1gxiE9 ASN 44 H 0.06 0.16 -0.07 -0.55 8.53 8.13 1gxiE9 ASN 44 HA -0.18 0.12 0.83 -0.75 4.76 4.78 1gxiE9 ASN 44 HB2 -0.07 0.05 -0.03 -0.04 2.88 2.79 1gxiE9 ASN 44 HB3 0.00 0.09 0.09 -0.04 2.79 2.93 1gxiE9 ASN 44 HD21 -0.20 -0.02 0.03 -0.04 7.03 6.79 1gxiE9 ASN 44 HD22 -0.08 0.03 0.08 -0.04 7.74 7.73 1gxiE9 TYR 45 H -0.49 0.34 -0.14 -0.55 8.29 7.44 1gxiE9 TYR 45 HA 0.08 0.14 0.65 -0.75 4.56 4.68 1gxiE9 TYR 45 HB2 0.06 0.02 0.08 -0.04 3.06 3.18 1gxiE9 TYR 45 HB3 0.08 0.05 -0.01 -0.04 2.98 3.06 1gxiE9 TYR 45 HD2 0.07 -0.02 -0.13 -0.04 7.15 7.04 1gxiE9 TYR 45 HE2 0.07 0.03 -0.01 -0.04 6.85 6.90 1gxiE9 ASN 46 H 0.15 0.10 -0.16 -0.55 8.53 8.08 1gxiE9 ASN 46 HA 0.19 0.13 0.42 -0.75 4.76 4.75 1gxiE9 ASN 46 HB2 0.09 0.07 0.15 -0.04 2.88 3.15 1gxiE9 ASN 46 HB3 0.11 0.01 0.12 -0.04 2.79 2.99 1gxiE9 ASN 46 HD21 0.15 0.02 0.08 -0.04 7.03 7.24 1gxiE9 ASN 46 HD22 0.32 0.08 0.01 -0.04 7.74 8.10 1gxiE9 GLY 47 H 0.14 0.55 -0.01 -0.55 8.43 8.57 1gxiE9 GLY 47 HA2 0.11 0.10 0.26 -0.51 4.01 3.96 1gxiE9 GLY 47 HA3 0.08 0.02 0.17 -0.51 4.01 3.78 1gxiE9 PHE 48 H 0.20 0.18 -0.71 -0.55 8.34 7.46 1gxiE9 PHE 48 HA 0.02 0.22 0.62 -0.75 4.62 4.73 1gxiE9 PHE 48 HB2 0.02 -0.02 -0.10 -0.04 3.15 3.01 1gxiE9 PHE 48 HB3 0.03 0.00 -0.04 -0.04 3.06 3.01 1gxiE9 PHE 48 HD2 0.01 0.02 0.02 -0.04 7.28 7.29 1gxiE9 PHE 48 HE2 0.01 -0.00 0.01 -0.04 7.38 7.36 1gxiE9 PHE 48 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 1gxiE9 SER 49 H 0.05 0.05 -0.28 -0.55 8.46 7.73 1gxiE9 SER 49 HA -0.09 0.17 0.72 -0.75 4.49 4.54 1gxiE9 SER 49 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 1gxiE9 SER 49 HB3 0.01 0.01 0.06 -0.04 3.93 3.98 1gxiE9 GLY 50 H -0.00 0.10 -0.02 -0.55 8.43 7.96 1gxiE9 GLY 50 HA2 -0.02 0.08 0.33 -0.51 4.01 3.88 1gxiE9 GLY 50 HA3 -0.02 0.10 0.29 -0.51 4.01 3.87 1gxiE9 SER 51 H -0.01 0.18 0.09 -0.55 8.46 8.17 1gxiE9 SER 51 HA 0.01 0.11 0.73 -0.75 4.49 4.58 1gxiE9 SER 51 HB2 -0.02 -0.00 0.11 -0.04 3.95 4.00 1gxiE9 SER 51 HB3 -0.02 0.08 -0.11 -0.04 3.93 3.84 1gxiE9 ALA 52 H 0.03 0.14 -0.02 -0.55 8.40 8.01 1gxiE9 ALA 52 HA 0.03 0.07 0.49 -0.75 4.34 4.17 1gxiE9 ALA 52 HB3 0.08 0.03 -0.09 -0.04 1.41 1.38 1gxiE9 SER 53 H 0.05 0.08 0.13 -0.55 8.46 8.18 1gxiE9 SER 53 HA 0.04 0.01 0.31 -0.75 4.49 4.11 1gxiE9 SER 53 HB2 0.01 -0.07 -0.12 -0.04 3.95 3.73 1gxiE9 SER 53 HB3 -0.00 0.18 -0.08 -0.04 3.93 3.98 1gxiE9 GLY 54 H 0.09 0.27 -0.10 -0.55 8.43 8.14 1gxiE9 GLY 54 HA2 0.20 -0.17 0.24 -0.51 4.01 3.77 1gxiE9 GLY 54 HA3 0.21 0.12 0.74 -0.51 4.01 4.58 1gxiE9 VAL 55 H 0.46 0.17 0.11 -0.55 8.24 8.43 1gxiE9 VAL 55 HA 0.15 0.11 0.68 -0.75 4.13 4.31 1gxiE9 VAL 55 HB 0.30 0.02 -0.09 -0.04 2.12 2.31 1gxiE9 VAL 55 HG13 0.07 -0.04 0.07 -0.04 0.97 1.03 1gxiE9 VAL 55 HG23 0.16 0.03 -0.08 -0.04 0.95 1.02 1gxiE9 ASN 56 H 0.07 0.13 0.15 -0.55 8.53 8.34 1gxiE9 ASN 56 HA 0.00 0.15 0.58 -0.75 4.76 4.74 1gxiE9 ASN 56 HB2 0.07 0.01 0.07 -0.04 2.88 2.98 1gxiE9 ASN 56 HB3 -0.00 -0.00 0.08 -0.04 2.79 2.82 1gxiE9 ASN 56 HD21 -0.05 -0.01 -0.08 -0.04 7.03 6.85 1gxiE9 ASN 56 HD22 -0.05 -0.00 0.01 -0.04 7.74 7.66 1gxiE9 THR 57 H -0.03 0.08 0.07 -0.55 8.28 7.85 1gxiE9 THR 57 HA -0.27 0.38 0.65 -0.75 4.39 4.40 1gxiE9 THR 57 HB -0.10 0.02 -0.08 -0.04 4.32 4.11 1gxiE9 THR 57 HG23 -0.12 0.00 -0.15 -0.04 1.22 0.91 1gxiE9 ASN 58 H -0.19 0.49 0.11 -0.55 8.53 8.39 1gxiE9 ASN 58 HA -0.06 0.05 0.66 -0.75 4.76 4.65 1gxiE9 ASN 58 HB2 0.11 -0.04 -0.46 -0.04 2.88 2.44 1gxiE9 ASN 58 HB3 -0.05 0.03 -0.16 -0.04 2.79 2.57 1gxiE9 ASN 58 HD21 -0.14 0.11 -0.02 -0.04 7.03 6.94 1gxiE9 ASN 58 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 1gxiE9 ASN 59 H -0.12 0.13 0.09 -0.55 8.53 8.08 1gxiE9 ASN 59 HA -0.06 0.04 0.09 -0.75 4.76 4.09 1gxiE9 ASN 59 HB2 -0.15 -0.02 0.11 -0.04 2.88 2.79 1gxiE9 ASN 59 HB3 0.01 0.03 -0.11 -0.04 2.79 2.67 1gxiE9 ASN 59 HD21 0.09 0.27 -0.01 -0.04 7.03 7.33 1gxiE9 ASN 59 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.68 1gxiE9 PHE 60 H 0.14 0.64 0.22 -0.55 8.34 8.79 1gxiE9 PHE 60 HA 0.05 0.16 0.81 -0.75 4.62 4.89 1gxiE9 PHE 60 HB2 0.11 0.03 -0.05 -0.04 3.15 3.19 1gxiE9 PHE 60 HB3 0.10 -0.10 -0.06 -0.04 3.06 2.97 1gxiE9 PHE 60 HD2 0.11 -0.02 -0.05 -0.04 7.28 7.28 1gxiE9 PHE 60 HE2 0.22 0.01 -0.11 -0.04 7.38 7.46 1gxiE9 PHE 60 HZ 0.14 -0.01 -0.12 -0.04 7.32 7.29 1gxiE9 ALA 61 H 0.36 0.23 0.10 -0.55 8.40 8.53 1gxiE9 ALA 61 HA 0.24 0.15 0.72 -0.75 4.34 4.69 1gxiE9 ALA 61 HB3 0.23 0.04 0.14 -0.04 1.41 1.79 1gxiE9 GLU 62 H 0.14 0.26 0.13 -0.55 8.60 8.58 1gxiE9 GLU 62 HA 0.09 0.02 0.31 -0.75 4.29 3.94 1gxiE9 GLU 62 HB2 0.08 -0.03 0.18 -0.04 2.09 2.28 1gxiE9 GLU 62 HB3 0.05 0.03 0.08 -0.04 1.99 2.12 1gxiE9 GLU 62 HG2 0.03 0.12 -0.01 -0.04 2.34 2.44 1gxiE9 GLU 62 HG3 0.05 -0.09 0.11 -0.04 2.34 2.36 1gxiE9 ASN 63 H 0.05 0.11 -0.34 -0.55 8.53 7.80 1gxiE9 ASN 63 HA 0.02 0.20 0.59 -0.75 4.76 4.82 1gxiE9 ASN 63 HB2 0.02 0.03 0.07 -0.04 2.88 2.95 1gxiE9 ASN 63 HB3 0.02 -0.03 0.07 -0.04 2.79 2.81 1gxiE9 ASN 63 HD21 0.06 -0.03 0.03 -0.04 7.03 7.04 1gxiE9 ASN 63 HD22 0.04 -0.04 -0.02 -0.04 7.74 7.67 1gxiE9 GLU 64 H 0.02 0.63 0.23 -0.55 8.60 8.93 1gxiE9 GLU 64 HA -0.02 0.16 0.47 -0.75 4.29 4.16 1gxiE9 GLU 64 HB2 -0.12 -0.04 -0.07 -0.04 2.09 1.82 1gxiE9 GLU 64 HB3 -0.15 -0.14 -0.10 -0.04 1.99 1.56 1gxiE9 GLU 64 HG2 -0.03 0.04 -0.01 -0.04 2.34 2.30 1gxiE9 GLU 64 HG3 0.02 0.09 0.12 -0.04 2.34 2.52 1gxiE9 LEU 65 H 0.01 0.09 -0.52 -0.55 8.37 7.40 1gxiE9 LEU 65 HA -0.00 0.22 0.56 -0.75 4.35 4.38 1gxiE9 LEU 65 HB2 0.05 0.02 0.00 -0.04 1.64 1.68 1gxiE9 LEU 65 HB3 0.05 -0.03 -0.14 -0.04 1.64 1.48 1gxiE9 LEU 65 HG 0.14 -0.11 -0.22 -0.04 1.64 1.41 1gxiE9 LEU 65 HD13 0.15 0.02 -0.31 -0.04 0.93 0.74 1gxiE9 LEU 65 HD23 -0.07 0.01 -0.42 -0.04 0.89 0.36 1gxiE9 GLU 66 H 0.01 0.50 0.22 -0.55 8.60 8.78 1gxiE9 GLU 66 HA 0.01 0.17 0.52 -0.75 4.29 4.24 1gxiE9 GLU 66 HB2 0.01 -0.07 0.05 -0.04 2.09 2.04 1gxiE9 GLU 66 HB3 0.01 0.04 0.03 -0.04 1.99 2.02 1gxiE9 GLU 66 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 1gxiE9 GLU 66 HG3 0.01 0.09 -0.01 -0.04 2.34 2.39 1gxiE9 LEU 67 H 0.01 0.20 0.13 -0.55 8.37 8.16 1gxiE9 LEU 67 HA 0.01 -0.08 0.60 -0.75 4.35 4.12 1gxiE9 LEU 67 HB2 0.01 0.04 0.06 -0.04 1.64 1.71 1gxiE9 LEU 67 HB3 0.00 0.06 -0.05 -0.04 1.64 1.62 1gxiE9 LEU 67 HG 0.01 -0.12 -0.02 -0.04 1.64 1.46 1gxiE9 LEU 67 HD13 0.01 0.06 -0.06 -0.04 0.93 0.89 1gxiE9 LEU 67 HD23 0.01 0.03 0.00 -0.04 0.89 0.88 1gxiE9 VAL 68 H 0.00 -0.12 0.20 -0.55 8.24 7.77 1gxiE9 VAL 68 HA 0.00 0.16 0.66 -0.75 4.13 4.19 1gxiE9 VAL 68 HB 0.00 0.17 0.11 -0.04 2.12 2.36 1gxiE9 VAL 68 HG13 -0.00 -0.02 0.07 -0.04 0.97 0.98 1gxiE9 VAL 68 HG23 0.00 0.01 -0.17 -0.04 0.95 0.75 1gxiE9 GLN 69 H 0.00 -0.12 0.20 -0.55 8.47 8.00 1gxiE9 GLN 69 HA -0.00 0.23 0.82 -0.75 4.36 4.65 1gxiE9 GLN 69 HB2 -0.01 0.11 0.13 -0.04 2.15 2.34 1gxiE9 GLN 69 HB3 -0.00 -0.14 0.15 -0.04 2.02 1.99 1gxiE9 GLN 69 HG2 -0.01 0.14 0.09 -0.04 2.40 2.59 1gxiE9 GLN 69 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.26 1gxiE9 GLN 69 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 1gxiE9 GLN 69 HE22 -0.01 0.06 0.01 -0.04 7.69 7.72 1gxiE9 ALA 70 H -0.00 0.21 0.10 -0.55 8.40 8.16 1gxiE9 ALA 70 HA -0.00 0.19 0.64 -0.75 4.34 4.42 1gxiE9 ALA 70 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 1gxiE9 ALA 71 H -0.00 0.10 -0.49 -0.55 8.40 7.45 1gxiE9 ALA 71 HA -0.00 0.17 0.50 -0.75 4.34 4.26 1gxiE9 ALA 71 HB3 -0.01 0.04 -0.21 -0.04 1.41 1.19 1gxiE9 ALA 72 H -0.00 0.60 -0.35 -0.55 8.40 8.10 1gxiE9 ALA 72 HA 0.00 0.02 0.53 -0.75 4.34 4.14 1gxiE9 ALA 72 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1gxiE9 LYS 73 H -0.00 0.21 -0.05 -0.55 8.42 8.03 1gxiE9 LYS 73 HA -0.00 0.20 0.52 -0.75 4.32 4.28 1gxiE9 LYS 73 HB2 -0.00 0.03 0.05 -0.04 1.87 1.90 1gxiE9 LYS 73 HB3 -0.00 0.02 0.06 -0.04 1.79 1.82 1gxiE9 LYS 73 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 1gxiE9 LYS 73 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.44 1gxiE9 LYS 73 HD2 -0.00 0.02 -0.11 -0.04 1.69 1.56 1gxiE9 LYS 73 HD3 -0.00 -0.10 -0.42 -0.04 1.68 1.12 1gxiE9 LYS 73 HE2 -0.00 0.15 -0.05 -0.04 2.99 3.05 1gxiE9 LYS 73 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90