============================================================================= 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 5.665 -5.328 -9.921 -99.200 -91.000 TRP 17 1.040 4.159 -3.456 -5.784 -99.200 -91.000 TRP6 17 1.020 2.291 -4.612 -4.899 -99.200 -91.000 TYR 18 0.840 12.546 -5.160 0.918 -99.200 -91.000 TYR 34 0.840 -2.956 -9.823 5.296 -99.200 -91.000 PHE 40 1.000 1.630 -1.223 -3.056 -99.200 -91.000 TYR 45 0.840 -3.982 -0.201 -13.966 -99.200 -91.000 PHE 48 1.000 -7.283 -11.026 -24.530 -99.200 -91.000 PHE 60 1.000 2.500 -3.465 2.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxiE13 ALA 1 HA -0.02 -0.11 0.17 -0.75 4.34 3.63 1gxiE13 ALA 1 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 1gxiE13 LEU 2 H -0.02 -0.01 0.03 -0.55 8.37 7.83 1gxiE13 LEU 2 HA -0.02 0.19 0.67 -0.75 4.35 4.43 1gxiE13 LEU 2 HB2 -0.03 -0.12 0.18 -0.04 1.64 1.63 1gxiE13 LEU 2 HB3 -0.03 0.11 -0.02 -0.04 1.64 1.66 1gxiE13 LEU 2 HG -0.03 -0.01 0.07 -0.04 1.64 1.63 1gxiE13 LEU 2 HD13 -0.02 0.04 0.02 -0.04 0.93 0.92 1gxiE13 LEU 2 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 1gxiE13 ASN 3 H -0.02 0.11 0.19 -0.55 8.53 8.26 1gxiE13 ASN 3 HA -0.01 0.17 0.58 -0.75 4.76 4.75 1gxiE13 ASN 3 HB2 -0.02 -0.09 -0.07 -0.04 2.88 2.66 1gxiE13 ASN 3 HB3 -0.02 0.17 -0.10 -0.04 2.79 2.80 1gxiE13 ASN 3 HD21 -0.01 0.44 -0.08 -0.04 7.03 7.34 1gxiE13 ASN 3 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.58 1gxiE13 ARG 4 H -0.01 0.34 0.18 -0.55 8.46 8.41 1gxiE13 ARG 4 HA -0.02 0.02 0.88 -0.75 4.34 4.47 1gxiE13 ARG 4 HB2 -0.01 0.06 0.24 -0.04 1.90 2.15 1gxiE13 ARG 4 HB3 -0.01 0.03 0.01 -0.04 1.80 1.79 1gxiE13 ARG 4 HG2 -0.01 0.02 0.00 -0.04 1.67 1.65 1gxiE13 ARG 4 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.60 1gxiE13 ARG 4 HD2 -0.01 -0.03 0.08 -0.04 3.22 3.22 1gxiE13 ARG 4 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1gxiE13 GLY 5 H -0.03 0.49 0.34 -0.55 8.43 8.68 1gxiE13 GLY 5 HA2 -0.02 0.14 0.60 -0.51 4.01 4.22 1gxiE13 GLY 5 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 1gxiE13 ASP 6 H -0.03 0.07 -0.04 -0.55 8.40 7.85 1gxiE13 ASP 6 HA -0.03 0.08 0.46 -0.75 4.63 4.39 1gxiE13 ASP 6 HB2 -0.02 0.02 -0.11 -0.04 2.71 2.56 1gxiE13 ASP 6 HB3 -0.03 0.00 0.04 -0.04 2.70 2.67 1gxiE13 LYS 7 H -0.04 0.13 0.12 -0.55 8.42 8.08 1gxiE13 LYS 7 HA -0.07 0.28 0.91 -0.75 4.32 4.68 1gxiE13 LYS 7 HB2 -0.04 -0.05 0.16 -0.04 1.87 1.90 1gxiE13 LYS 7 HB3 -0.05 0.04 0.06 -0.04 1.79 1.79 1gxiE13 LYS 7 HG2 -0.07 -0.00 -0.20 -0.04 1.46 1.16 1gxiE13 LYS 7 HG3 -0.04 0.01 -0.14 -0.04 1.46 1.25 1gxiE13 LYS 7 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 1gxiE13 LYS 7 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.53 1gxiE13 LYS 7 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1gxiE13 LYS 7 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.89 1gxiE13 VAL 8 H -0.07 0.21 0.15 -0.55 8.24 7.98 1gxiE13 VAL 8 HA -0.04 0.12 0.72 -0.75 4.13 4.18 1gxiE13 VAL 8 HB -0.07 0.04 -0.17 -0.04 2.12 1.89 1gxiE13 VAL 8 HG13 -0.05 -0.03 -0.14 -0.04 0.97 0.71 1gxiE13 VAL 8 HG23 -0.08 -0.01 -0.05 -0.04 0.95 0.77 1gxiE13 ARG 9 H -0.01 0.98 0.30 -0.55 8.46 9.18 1gxiE13 ARG 9 HA 0.02 0.06 0.67 -0.75 4.34 4.33 1gxiE13 ARG 9 HB2 0.01 -0.01 -0.05 -0.04 1.90 1.81 1gxiE13 ARG 9 HB3 0.02 -0.05 0.12 -0.04 1.80 1.85 1gxiE13 ARG 9 HG2 0.06 0.05 -0.37 -0.04 1.67 1.37 1gxiE13 ARG 9 HG3 0.03 -0.03 -0.42 -0.04 1.67 1.21 1gxiE13 ARG 9 HD2 0.01 -0.02 -0.13 -0.04 3.22 3.04 1gxiE13 ARG 9 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.05 1gxiE13 ILE 10 H 0.12 0.19 0.23 -0.55 8.25 8.24 1gxiE13 ILE 10 HA 0.62 -0.05 0.36 -0.75 4.18 4.35 1gxiE13 ILE 10 HB 0.32 0.16 0.28 -0.04 1.89 2.62 1gxiE13 ILE 10 HG12 0.04 0.10 -0.01 -0.04 1.49 1.59 1gxiE13 ILE 10 HG13 0.20 -0.00 -0.08 -0.04 1.21 1.29 1gxiE13 ILE 10 HG23 0.44 -0.07 -0.11 -0.04 0.93 1.15 1gxiE13 ILE 10 HD13 -0.16 -0.03 -0.12 -0.04 0.88 0.54 1gxiE13 LYS 11 H 0.34 0.74 0.35 -0.55 8.42 9.30 1gxiE13 LYS 11 HA 0.44 0.09 0.83 -0.75 4.32 4.92 1gxiE13 LYS 11 HB2 0.15 0.16 0.18 -0.04 1.87 2.31 1gxiE13 LYS 11 HB3 0.21 -0.07 0.19 -0.04 1.79 2.09 1gxiE13 LYS 11 HG2 0.15 0.04 -0.40 -0.04 1.46 1.22 1gxiE13 LYS 11 HG3 0.10 -0.00 -0.04 -0.04 1.46 1.47 1gxiE13 LYS 11 HD2 0.11 -0.03 -0.00 -0.04 1.69 1.73 1gxiE13 LYS 11 HD3 0.12 -0.02 -0.01 -0.04 1.68 1.73 1gxiE13 LYS 11 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 1gxiE13 LYS 11 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1gxiE13 ARG 12 H 0.37 0.18 -0.30 -0.55 8.46 8.16 1gxiE13 ARG 12 HA 0.04 0.08 0.71 -0.75 4.34 4.42 1gxiE13 ARG 12 HB2 0.01 0.04 -0.16 -0.04 1.90 1.75 1gxiE13 ARG 12 HB3 0.31 -0.00 -0.02 -0.04 1.80 2.04 1gxiE13 ARG 12 HG2 0.25 -0.04 -0.10 -0.04 1.67 1.74 1gxiE13 ARG 12 HG3 0.09 -0.03 -0.15 -0.04 1.67 1.54 1gxiE13 ARG 12 HD2 -0.85 -0.04 -0.09 -0.04 3.22 2.20 1gxiE13 ARG 12 HD3 -0.24 0.01 -0.10 -0.04 3.22 2.84 1gxiE13 THR 13 H -0.28 0.12 0.09 -0.55 8.28 7.66 1gxiE13 THR 13 HA -1.54 0.12 0.35 -0.75 4.39 2.57 1gxiE13 THR 13 HB -0.25 0.06 0.02 -0.04 4.32 4.10 1gxiE13 THR 13 HG23 -0.30 0.04 0.02 -0.04 1.22 0.93 1gxiE13 GLU 14 H -0.17 0.05 0.02 -0.55 8.60 7.96 1gxiE13 GLU 14 HA -0.11 0.12 0.49 -0.75 4.29 4.03 1gxiE13 GLU 14 HB2 -0.09 0.04 0.14 -0.04 2.09 2.13 1gxiE13 GLU 14 HB3 -0.08 0.03 0.11 -0.04 1.99 2.01 1gxiE13 GLU 14 HG2 -0.05 0.05 0.07 -0.04 2.34 2.37 1gxiE13 GLU 14 HG3 -0.08 -0.07 0.12 -0.04 2.34 2.27 1gxiE13 SER 15 H -0.12 0.59 0.31 -0.55 8.46 8.70 1gxiE13 SER 15 HA -0.32 0.11 0.64 -0.75 4.49 4.16 1gxiE13 SER 15 HB2 -0.12 0.02 -0.62 -0.04 3.95 3.20 1gxiE13 SER 15 HB3 -0.02 0.09 -0.19 -0.04 3.93 3.77 1gxiE13 TYR 16 H -0.66 0.09 0.17 -0.55 8.29 7.34 1gxiE13 TYR 16 HA -0.26 0.17 0.70 -0.75 4.56 4.41 1gxiE13 TYR 16 HB2 -0.63 0.01 0.04 -0.04 3.06 2.44 1gxiE13 TYR 16 HB3 -1.73 -0.02 0.08 -0.04 2.98 1.27 1gxiE13 TYR 16 HD2 -0.26 -0.03 0.09 -0.04 7.15 6.90 1gxiE13 TYR 16 HE2 0.03 -0.07 -0.03 -0.04 6.85 6.74 1gxiE13 TRP 17 H -0.12 -0.03 0.00 -0.55 7.97 7.27 1gxiE13 TRP 17 HA -0.00 0.22 0.68 -0.75 4.62 4.77 1gxiE13 TRP 17 HB2 -0.03 -0.03 0.01 -0.04 3.23 3.13 1gxiE13 TRP 17 HB3 0.24 0.05 0.10 -0.04 3.23 3.57 1gxiE13 TRP 17 HD1 -0.47 0.15 -0.22 -0.04 7.22 6.64 1gxiE13 TRP 17 HE1 -0.87 0.52 -0.02 -0.04 10.20 9.79 1gxiE13 TRP 17 HE3 -0.66 -0.02 -0.06 -0.04 7.59 6.82 1gxiE13 TRP 17 HZ2 -0.37 -0.08 0.01 -0.04 7.44 6.96 1gxiE13 TRP 17 HZ3 -0.62 -0.03 -0.08 -0.04 7.13 6.36 1gxiE13 TRP 17 HH2 -0.42 -0.10 -0.01 -0.04 7.19 6.62 1gxiE13 TYR 18 H 0.26 0.08 -0.21 -0.55 8.29 7.87 1gxiE13 TYR 18 HA 0.15 0.04 0.38 -0.75 4.56 4.38 1gxiE13 TYR 18 HB2 0.05 0.09 0.13 -0.04 3.06 3.29 1gxiE13 TYR 18 HB3 0.06 -0.03 0.09 -0.04 2.98 3.06 1gxiE13 TYR 18 HD2 0.07 -0.01 -0.07 -0.04 7.15 7.10 1gxiE13 TYR 18 HE2 0.06 0.00 -0.14 -0.04 6.85 6.72 1gxiE13 GLY 19 H 0.25 0.56 0.40 -0.55 8.43 9.09 1gxiE13 GLY 19 HA2 -0.16 0.05 0.58 -0.51 4.01 3.97 1gxiE13 GLY 19 HA3 -0.02 0.01 0.30 -0.51 4.01 3.79 1gxiE13 ASP 20 H 0.14 0.38 0.22 -0.55 8.40 8.60 1gxiE13 ASP 20 HA 0.04 0.10 0.72 -0.75 4.63 4.73 1gxiE13 ASP 20 HB2 0.08 0.06 -0.35 -0.04 2.71 2.46 1gxiE13 ASP 20 HB3 0.12 0.06 -0.03 -0.04 2.70 2.81 1gxiE13 VAL 21 H 0.01 0.09 0.14 -0.55 8.24 7.92 1gxiE13 VAL 21 HA -0.02 0.10 0.80 -0.75 4.13 4.25 1gxiE13 VAL 21 HB -0.01 -0.00 -0.03 -0.04 2.12 2.03 1gxiE13 VAL 21 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 1gxiE13 VAL 21 HG23 -0.04 -0.02 -0.27 -0.04 0.95 0.58 1gxiE13 GLY 22 H -0.14 0.54 0.30 -0.55 8.43 8.59 1gxiE13 GLY 22 HA2 -0.54 0.29 0.51 -0.51 4.01 3.77 1gxiE13 GLY 22 HA3 -0.24 -0.04 0.39 -0.51 4.01 3.60 1gxiE13 THR 23 H -0.22 0.17 0.21 -0.55 8.28 7.89 1gxiE13 THR 23 HA -0.09 0.23 0.73 -0.75 4.39 4.50 1gxiE13 THR 23 HB -0.09 -0.08 0.02 -0.04 4.32 4.13 1gxiE13 THR 23 HG23 -0.05 0.04 -0.21 -0.04 1.22 0.96 1gxiE13 VAL 24 H -0.07 0.82 0.42 -0.55 8.24 8.86 1gxiE13 VAL 24 HA -0.05 0.17 1.00 -0.75 4.13 4.49 1gxiE13 VAL 24 HB -0.05 0.02 0.15 -0.04 2.12 2.20 1gxiE13 VAL 24 HG13 -0.04 0.03 0.32 -0.04 0.97 1.25 1gxiE13 VAL 24 HG23 -0.02 -0.00 0.09 -0.04 0.95 0.98 1gxiE13 ALA 25 H -0.03 0.68 0.39 -0.55 8.40 8.89 1gxiE13 ALA 25 HA -0.02 0.11 0.67 -0.75 4.34 4.34 1gxiE13 ALA 25 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1gxiE13 SER 26 H -0.01 0.05 -0.11 -0.55 8.46 7.85 1gxiE13 SER 26 HA 0.02 0.14 0.67 -0.75 4.49 4.57 1gxiE13 SER 26 HB2 0.01 -0.11 0.20 -0.04 3.95 4.02 1gxiE13 SER 26 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 1gxiE13 VAL 27 H -0.00 0.16 -0.04 -0.55 8.24 7.81 1gxiE13 VAL 27 HA 0.00 0.10 0.19 -0.75 4.13 3.66 1gxiE13 VAL 27 HB -0.01 0.01 0.05 -0.04 2.12 2.14 1gxiE13 VAL 27 HG13 -0.00 0.03 -0.02 -0.04 0.97 0.94 1gxiE13 VAL 27 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 1gxiE13 GLU 28 H 0.01 0.52 0.09 -0.55 8.60 8.67 1gxiE13 GLU 28 HA 0.00 0.14 0.65 -0.75 4.29 4.34 1gxiE13 GLU 28 HB2 0.01 0.05 -0.07 -0.04 2.09 2.03 1gxiE13 GLU 28 HB3 0.00 0.05 -0.04 -0.04 1.99 1.97 1gxiE13 GLU 28 HG2 0.00 -0.06 -0.66 -0.04 2.34 1.58 1gxiE13 GLU 28 HG3 0.00 0.11 -0.23 -0.04 2.34 2.19 1gxiE13 LYS 29 H 0.01 0.24 0.16 -0.55 8.42 8.28 1gxiE13 LYS 29 HA 0.02 0.18 0.78 -0.75 4.32 4.55 1gxiE13 LYS 29 HB2 0.02 0.05 0.10 -0.04 1.87 2.00 1gxiE13 LYS 29 HB3 0.02 0.01 0.15 -0.04 1.79 1.93 1gxiE13 LYS 29 HG2 0.01 0.01 -0.00 -0.04 1.46 1.45 1gxiE13 LYS 29 HG3 0.01 0.02 -0.24 -0.04 1.46 1.21 1gxiE13 LYS 29 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1gxiE13 LYS 29 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1gxiE13 LYS 29 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1gxiE13 LYS 29 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1gxiE13 SER 30 H 0.02 0.23 0.18 -0.55 8.46 8.34 1gxiE13 SER 30 HA 0.03 0.16 0.44 -0.75 4.49 4.37 1gxiE13 SER 30 HB2 0.01 -0.03 -0.01 -0.04 3.95 3.89 1gxiE13 SER 30 HB3 0.02 0.02 -0.09 -0.04 3.93 3.83 1gxiE13 GLY 31 H 0.02 0.09 -0.50 -0.55 8.43 7.49 1gxiE13 GLY 31 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1gxiE13 GLY 31 HA3 0.02 0.05 0.30 -0.51 4.01 3.87 1gxiE13 ILE 32 H 0.05 0.65 0.04 -0.55 8.25 8.44 1gxiE13 ILE 32 HA 0.05 0.13 0.75 -0.75 4.18 4.36 1gxiE13 ILE 32 HB 0.09 -0.04 0.17 -0.04 1.89 2.06 1gxiE13 ILE 32 HG12 0.04 0.08 -0.24 -0.04 1.49 1.33 1gxiE13 ILE 32 HG13 0.06 0.12 -0.14 -0.04 1.21 1.21 1gxiE13 ILE 32 HG23 0.05 0.01 0.09 -0.04 0.93 1.04 1gxiE13 ILE 32 HD13 0.05 -0.04 -0.06 -0.04 0.88 0.79 1gxiE13 LEU 33 H 0.10 0.08 0.15 -0.55 8.37 8.15 1gxiE13 LEU 33 HA 0.05 0.09 0.47 -0.75 4.35 4.21 1gxiE13 LEU 33 HB2 0.10 -0.00 0.11 -0.04 1.64 1.81 1gxiE13 LEU 33 HB3 0.20 -0.03 0.12 -0.04 1.64 1.88 1gxiE13 LEU 33 HG 0.23 0.01 -0.14 -0.04 1.64 1.70 1gxiE13 LEU 33 HD13 0.04 0.00 0.05 -0.04 0.93 0.98 1gxiE13 LEU 33 HD23 0.16 -0.01 -0.00 -0.04 0.89 1.00 1gxiE13 TYR 34 H 0.24 0.16 -0.00 -0.55 8.29 8.13 1gxiE13 TYR 34 HA 0.04 0.15 0.61 -0.75 4.56 4.61 1gxiE13 TYR 34 HB2 0.08 -0.09 -0.19 -0.04 3.06 2.81 1gxiE13 TYR 34 HB3 0.09 0.16 -0.31 -0.04 2.98 2.89 1gxiE13 TYR 34 HD2 0.08 -0.13 -0.39 -0.04 7.15 6.67 1gxiE13 TYR 34 HE2 0.07 -0.05 -0.05 -0.04 6.85 6.79 1gxiE13 PRO 35 HA 0.07 0.39 0.67 -0.51 4.44 5.06 1gxiE13 PRO 35 HB2 0.03 -0.04 0.03 -0.04 2.28 2.26 1gxiE13 PRO 35 HB3 0.03 0.10 0.05 -0.04 2.02 2.16 1gxiE13 PRO 35 HG2 0.04 -0.20 0.25 -0.04 2.03 2.08 1gxiE13 PRO 35 HG3 0.02 0.07 0.12 -0.04 2.03 2.20 1gxiE13 PRO 35 HD2 0.19 0.28 0.33 -0.04 3.68 4.44 1gxiE13 PRO 35 HD3 0.06 0.17 0.19 -0.04 3.65 4.02 1gxiE13 VAL 36 H 0.08 0.16 0.13 -0.55 8.24 8.07 1gxiE13 VAL 36 HA 0.03 -0.04 0.33 -0.75 4.13 3.70 1gxiE13 VAL 36 HB -0.01 -0.03 -0.04 -0.04 2.12 2.01 1gxiE13 VAL 36 HG13 -0.02 -0.00 -0.24 -0.04 0.97 0.67 1gxiE13 VAL 36 HG23 -0.04 0.01 0.02 -0.04 0.95 0.89 1gxiE13 ILE 37 H 0.04 0.09 0.21 -0.55 8.25 8.04 1gxiE13 ILE 37 HA 0.09 0.38 0.70 -0.75 4.18 4.59 1gxiE13 ILE 37 HB 0.03 -0.06 -0.30 -0.04 1.89 1.52 1gxiE13 ILE 37 HG12 0.05 0.01 -0.16 -0.04 1.49 1.36 1gxiE13 ILE 37 HG13 0.05 0.10 -0.03 -0.04 1.21 1.30 1gxiE13 ILE 37 HG23 0.03 -0.00 -0.23 -0.04 0.93 0.69 1gxiE13 ILE 37 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 1gxiE13 VAL 38 H 0.12 0.62 0.25 -0.55 8.24 8.68 1gxiE13 VAL 38 HA -0.08 0.17 1.08 -0.75 4.13 4.54 1gxiE13 VAL 38 HB 0.14 -0.01 -0.07 -0.04 2.12 2.14 1gxiE13 VAL 38 HG13 -0.66 0.01 -0.16 -0.04 0.97 0.11 1gxiE13 VAL 38 HG23 -0.04 -0.05 -0.34 -0.04 0.95 0.49 1gxiE13 ARG 39 H -0.22 0.70 0.40 -0.55 8.46 8.78 1gxiE13 ARG 39 HA -0.09 0.22 0.68 -0.75 4.34 4.39 1gxiE13 ARG 39 HB2 -0.10 0.04 0.13 -0.04 1.90 1.93 1gxiE13 ARG 39 HB3 -0.19 -0.52 0.22 -0.04 1.80 1.27 1gxiE13 ARG 39 HG2 -0.06 0.07 0.01 -0.04 1.67 1.65 1gxiE13 ARG 39 HG3 -0.06 0.01 -0.03 -0.04 1.67 1.56 1gxiE13 ARG 39 HD2 -0.12 -0.08 -0.37 -0.04 3.22 2.62 1gxiE13 ARG 39 HD3 -0.05 0.05 -0.15 -0.04 3.22 3.03 1gxiE13 PHE 40 H -0.06 0.37 0.32 -0.55 8.34 8.42 1gxiE13 PHE 40 HA -0.30 0.08 0.62 -0.75 4.62 4.26 1gxiE13 PHE 40 HB2 -0.87 0.09 -0.05 -0.04 3.15 2.28 1gxiE13 PHE 40 HB3 -0.84 -0.08 0.09 -0.04 3.06 2.19 1gxiE13 PHE 40 HD2 -0.70 0.13 -0.10 -0.04 7.28 6.57 1gxiE13 PHE 40 HE2 -0.23 -0.02 -0.10 -0.04 7.38 6.98 1gxiE13 PHE 40 HZ -0.41 -0.08 -0.13 -0.04 7.32 6.66 1gxiE13 ASP 41 H -0.07 0.21 0.17 -0.55 8.40 8.16 1gxiE13 ASP 41 HA -0.03 0.17 0.81 -0.75 4.63 4.83 1gxiE13 ASP 41 HB2 0.02 0.03 0.16 -0.04 2.71 2.89 1gxiE13 ASP 41 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.64 1gxiE13 ARG 42 H -0.13 0.00 -0.07 -0.55 8.46 7.71 1gxiE13 ARG 42 HA -0.03 0.17 0.53 -0.75 4.34 4.26 1gxiE13 ARG 42 HB2 -0.14 -0.03 0.10 -0.04 1.90 1.79 1gxiE13 ARG 42 HB3 -0.22 0.08 0.14 -0.04 1.80 1.76 1gxiE13 ARG 42 HG2 0.01 0.05 0.01 -0.04 1.67 1.70 1gxiE13 ARG 42 HG3 -0.02 -0.14 0.02 -0.04 1.67 1.49 1gxiE13 ARG 42 HD2 0.09 0.10 0.04 -0.04 3.22 3.42 1gxiE13 ARG 42 HD3 0.06 -0.00 0.01 -0.04 3.22 3.25 1gxiE13 VAL 43 H -0.09 0.34 -0.79 -0.55 8.24 7.16 1gxiE13 VAL 43 HA 0.04 0.10 0.36 -0.75 4.13 3.88 1gxiE13 VAL 43 HB -0.22 0.04 -0.37 -0.04 2.12 1.53 1gxiE13 VAL 43 HG13 -0.61 0.02 -0.16 -0.04 0.97 0.18 1gxiE13 VAL 43 HG23 -0.36 -0.01 -0.26 -0.04 0.95 0.28 1gxiE13 ASN 44 H -0.08 0.33 -0.04 -0.55 8.53 8.19 1gxiE13 ASN 44 HA 0.03 0.09 0.81 -0.75 4.76 4.94 1gxiE13 ASN 44 HB2 0.11 0.04 -0.14 -0.04 2.88 2.85 1gxiE13 ASN 44 HB3 0.04 0.16 0.23 -0.04 2.79 3.18 1gxiE13 ASN 44 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 1gxiE13 ASN 44 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.69 1gxiE13 TYR 45 H 0.05 0.26 -0.07 -0.55 8.29 7.99 1gxiE13 TYR 45 HA 0.05 0.11 0.46 -0.75 4.56 4.43 1gxiE13 TYR 45 HB2 0.04 0.04 0.05 -0.04 3.06 3.15 1gxiE13 TYR 45 HB3 0.03 0.01 0.14 -0.04 2.98 3.12 1gxiE13 TYR 45 HD2 0.03 0.03 0.01 -0.04 7.15 7.18 1gxiE13 TYR 45 HE2 0.02 0.01 0.00 -0.04 6.85 6.85 1gxiE13 ASN 46 H 0.11 0.17 -0.54 -0.55 8.53 7.73 1gxiE13 ASN 46 HA 0.11 0.13 0.74 -0.75 4.76 4.99 1gxiE13 ASN 46 HB2 0.07 0.05 0.09 -0.04 2.88 3.05 1gxiE13 ASN 46 HB3 0.07 -0.00 0.05 -0.04 2.79 2.87 1gxiE13 ASN 46 HD21 0.07 0.03 -0.02 -0.04 7.03 7.07 1gxiE13 ASN 46 HD22 0.08 0.04 -0.05 -0.04 7.74 7.77 1gxiE13 GLY 47 H 0.12 0.37 -0.08 -0.55 8.43 8.29 1gxiE13 GLY 47 HA2 0.11 0.14 0.29 -0.51 4.01 4.03 1gxiE13 GLY 47 HA3 0.07 0.02 0.36 -0.51 4.01 3.95 1gxiE13 PHE 48 H 0.22 0.17 -0.12 -0.55 8.34 8.06 1gxiE13 PHE 48 HA 0.01 0.17 0.49 -0.75 4.62 4.55 1gxiE13 PHE 48 HB2 0.02 -0.02 0.08 -0.04 3.15 3.18 1gxiE13 PHE 48 HB3 0.02 0.04 0.03 -0.04 3.06 3.10 1gxiE13 PHE 48 HD2 0.01 -0.01 0.01 -0.04 7.28 7.25 1gxiE13 PHE 48 HE2 0.01 0.01 0.02 -0.04 7.38 7.37 1gxiE13 PHE 48 HZ 0.00 0.01 0.01 -0.04 7.32 7.31 1gxiE13 SER 49 H 0.04 0.03 -0.82 -0.55 8.46 7.17 1gxiE13 SER 49 HA -0.07 0.16 0.61 -0.75 4.49 4.43 1gxiE13 SER 49 HB2 0.01 0.15 -0.03 -0.04 3.95 4.04 1gxiE13 SER 49 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1gxiE13 GLY 50 H -0.04 0.20 -0.15 -0.55 8.43 7.90 1gxiE13 GLY 50 HA2 -0.06 0.14 0.56 -0.51 4.01 4.15 1gxiE13 GLY 50 HA3 -0.04 0.05 0.31 -0.51 4.01 3.82 1gxiE13 SER 51 H -0.00 0.11 -0.02 -0.55 8.46 8.00 1gxiE13 SER 51 HA -0.03 0.15 0.74 -0.75 4.49 4.59 1gxiE13 SER 51 HB2 -0.04 0.11 -0.25 -0.04 3.95 3.72 1gxiE13 SER 51 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.90 1gxiE13 ALA 52 H 0.01 0.18 0.02 -0.55 8.40 8.06 1gxiE13 ALA 52 HA 0.03 0.40 0.66 -0.75 4.34 4.68 1gxiE13 ALA 52 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 1gxiE13 SER 53 H -0.01 0.07 -0.35 -0.55 8.46 7.62 1gxiE13 SER 53 HA -0.01 0.06 0.24 -0.75 4.49 4.03 1gxiE13 SER 53 HB2 -0.06 0.04 -0.02 -0.04 3.95 3.87 1gxiE13 SER 53 HB3 -0.05 0.02 0.12 -0.04 3.93 3.97 1gxiE13 GLY 54 H 0.04 0.31 -0.76 -0.55 8.43 7.47 1gxiE13 GLY 54 HA2 0.21 0.01 0.25 -0.51 4.01 3.97 1gxiE13 GLY 54 HA3 0.13 0.08 0.71 -0.51 4.01 4.42 1gxiE13 VAL 55 H 0.39 0.18 0.05 -0.55 8.24 8.30 1gxiE13 VAL 55 HA 0.03 0.13 0.66 -0.75 4.13 4.20 1gxiE13 VAL 55 HB 0.13 -0.01 -0.17 -0.04 2.12 2.03 1gxiE13 VAL 55 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.82 1gxiE13 VAL 55 HG23 0.07 0.05 -0.20 -0.04 0.95 0.82 1gxiE13 ASN 56 H -0.01 0.11 0.10 -0.55 8.53 8.19 1gxiE13 ASN 56 HA -0.09 0.20 0.66 -0.75 4.76 4.77 1gxiE13 ASN 56 HB2 -0.04 -0.01 0.08 -0.04 2.88 2.87 1gxiE13 ASN 56 HB3 0.05 -0.02 0.12 -0.04 2.79 2.89 1gxiE13 ASN 56 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 1gxiE13 ASN 56 HD22 0.01 -0.03 -0.13 -0.04 7.74 7.55 1gxiE13 THR 57 H 0.03 0.08 0.05 -0.55 8.28 7.89 1gxiE13 THR 57 HA 0.04 0.34 0.81 -0.75 4.39 4.82 1gxiE13 THR 57 HB 0.03 0.03 -0.03 -0.04 4.32 4.31 1gxiE13 THR 57 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 1gxiE13 ASN 58 H 0.12 0.57 0.09 -0.55 8.53 8.76 1gxiE13 ASN 58 HA 0.05 0.12 0.75 -0.75 4.76 4.93 1gxiE13 ASN 58 HB2 -0.01 0.01 -0.25 -0.04 2.88 2.59 1gxiE13 ASN 58 HB3 0.10 0.00 -0.12 -0.04 2.79 2.73 1gxiE13 ASN 58 HD21 0.05 -0.04 -0.20 -0.04 7.03 6.80 1gxiE13 ASN 58 HD22 -0.01 0.03 -0.08 -0.04 7.74 7.64 1gxiE13 ASN 59 H 0.01 0.17 0.06 -0.55 8.53 8.22 1gxiE13 ASN 59 HA 0.10 0.19 0.49 -0.75 4.76 4.79 1gxiE13 ASN 59 HB2 0.00 -0.01 0.07 -0.04 2.88 2.91 1gxiE13 ASN 59 HB3 -0.09 -0.01 0.08 -0.04 2.79 2.73 1gxiE13 ASN 59 HD21 0.07 -0.06 -0.30 -0.04 7.03 6.70 1gxiE13 ASN 59 HD22 0.08 0.11 -0.19 -0.04 7.74 7.69 1gxiE13 PHE 60 H 0.27 0.92 0.25 -0.55 8.34 9.22 1gxiE13 PHE 60 HA 0.01 0.11 0.50 -0.75 4.62 4.49 1gxiE13 PHE 60 HB2 0.13 0.07 -0.10 -0.04 3.15 3.21 1gxiE13 PHE 60 HB3 0.09 -0.03 -0.07 -0.04 3.06 3.01 1gxiE13 PHE 60 HD2 0.13 -0.10 -0.06 -0.04 7.28 7.21 1gxiE13 PHE 60 HE2 0.12 0.02 -0.13 -0.04 7.38 7.35 1gxiE13 PHE 60 HZ 0.18 -0.09 -0.05 -0.04 7.32 7.32 1gxiE13 ALA 61 H 0.68 0.19 0.05 -0.55 8.40 8.77 1gxiE13 ALA 61 HA 0.23 0.14 0.69 -0.75 4.34 4.64 1gxiE13 ALA 61 HB3 0.28 0.04 0.12 -0.04 1.41 1.81 1gxiE13 GLU 62 H -0.01 0.26 0.12 -0.55 8.60 8.42 1gxiE13 GLU 62 HA -0.16 0.02 0.31 -0.75 4.29 3.70 1gxiE13 GLU 62 HB2 -0.02 -0.03 0.20 -0.04 2.09 2.21 1gxiE13 GLU 62 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 1gxiE13 GLU 62 HG2 -0.04 0.12 -0.02 -0.04 2.34 2.35 1gxiE13 GLU 62 HG3 -0.06 -0.07 0.07 -0.04 2.34 2.24 1gxiE13 ASN 63 H -0.03 0.07 -0.33 -0.55 8.53 7.69 1gxiE13 ASN 63 HA -0.02 0.10 0.41 -0.75 4.76 4.50 1gxiE13 ASN 63 HB2 0.01 0.04 0.05 -0.04 2.88 2.93 1gxiE13 ASN 63 HB3 -0.00 -0.01 0.08 -0.04 2.79 2.81 1gxiE13 ASN 63 HD21 0.04 -0.02 -0.02 -0.04 7.03 7.00 1gxiE13 ASN 63 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 1gxiE13 GLU 64 H -0.11 0.57 -0.08 -0.55 8.60 8.43 1gxiE13 GLU 64 HA 0.04 0.19 0.62 -0.75 4.29 4.39 1gxiE13 GLU 64 HB2 -0.11 -0.02 -0.12 -0.04 2.09 1.80 1gxiE13 GLU 64 HB3 0.27 -0.17 -0.15 -0.04 1.99 1.90 1gxiE13 GLU 64 HG2 0.16 0.06 0.03 -0.04 2.34 2.55 1gxiE13 GLU 64 HG3 0.33 -0.11 -0.06 -0.04 2.34 2.46 1gxiE13 LEU 65 H -0.17 0.53 -0.33 -0.55 8.37 7.86 1gxiE13 LEU 65 HA -0.12 0.13 0.56 -0.75 4.35 4.16 1gxiE13 LEU 65 HB2 -0.21 0.18 0.12 -0.04 1.64 1.68 1gxiE13 LEU 65 HB3 -0.16 -0.07 -0.15 -0.04 1.64 1.22 1gxiE13 LEU 65 HG -0.38 -0.10 -0.19 -0.04 1.64 0.93 1gxiE13 LEU 65 HD13 -0.18 0.00 -0.28 -0.04 0.93 0.44 1gxiE13 LEU 65 HD23 -1.46 -0.01 -0.60 -0.04 0.89 -1.22 1gxiE13 GLU 66 H -0.01 0.38 0.11 -0.55 8.60 8.53 1gxiE13 GLU 66 HA -0.02 0.16 0.80 -0.75 4.29 4.47 1gxiE13 GLU 66 HB2 0.00 0.05 0.00 -0.04 2.09 2.10 1gxiE13 GLU 66 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 1gxiE13 GLU 66 HG2 -0.00 0.06 -0.22 -0.04 2.34 2.13 1gxiE13 GLU 66 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1gxiE13 LEU 67 H -0.02 0.20 0.14 -0.55 8.37 8.15 1gxiE13 LEU 67 HA -0.02 -0.08 0.51 -0.75 4.35 4.00 1gxiE13 LEU 67 HB2 -0.01 0.06 0.07 -0.04 1.64 1.71 1gxiE13 LEU 67 HB3 -0.02 0.03 -0.08 -0.04 1.64 1.53 1gxiE13 LEU 67 HG -0.03 -0.13 0.01 -0.04 1.64 1.45 1gxiE13 LEU 67 HD13 -0.02 0.03 0.01 -0.04 0.93 0.90 1gxiE13 LEU 67 HD23 -0.02 0.05 0.00 -0.04 0.89 0.88 1gxiE13 VAL 68 H -0.02 -0.07 0.27 -0.55 8.24 7.86 1gxiE13 VAL 68 HA -0.01 0.17 0.72 -0.75 4.13 4.26 1gxiE13 VAL 68 HB -0.02 0.06 0.11 -0.04 2.12 2.22 1gxiE13 VAL 68 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.97 1gxiE13 VAL 68 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1gxiE13 GLN 69 H -0.02 -0.06 0.22 -0.55 8.47 8.06 1gxiE13 GLN 69 HA -0.02 0.22 0.89 -0.75 4.36 4.70 1gxiE13 GLN 69 HB2 -0.02 0.03 0.11 -0.04 2.15 2.23 1gxiE13 GLN 69 HB3 -0.02 -0.19 0.15 -0.04 2.02 1.91 1gxiE13 GLN 69 HG2 -0.02 0.01 -0.09 -0.04 2.40 2.25 1gxiE13 GLN 69 HG3 -0.02 0.12 0.05 -0.04 2.39 2.50 1gxiE13 GLN 69 HE21 -0.02 -0.06 -0.10 -0.04 6.97 6.75 1gxiE13 GLN 69 HE22 -0.02 0.65 0.20 -0.04 7.69 8.47 1gxiE13 ALA 70 H -0.01 0.25 0.09 -0.55 8.40 8.18 1gxiE13 ALA 70 HA -0.01 0.16 0.62 -0.75 4.34 4.35 1gxiE13 ALA 70 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1gxiE13 ALA 71 H -0.02 0.16 -0.46 -0.55 8.40 7.54 1gxiE13 ALA 71 HA -0.01 0.16 0.34 -0.75 4.34 4.07 1gxiE13 ALA 71 HB3 -0.02 0.00 -0.29 -0.04 1.41 1.06 1gxiE13 ALA 72 H -0.01 0.60 -0.14 -0.55 8.40 8.31 1gxiE13 ALA 72 HA -0.01 0.06 0.74 -0.75 4.34 4.37 1gxiE13 ALA 72 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1gxiE13 LYS 73 H -0.01 0.14 0.06 -0.55 8.42 8.06 1gxiE13 LYS 73 HA -0.01 0.18 0.43 -0.75 4.32 4.16 1gxiE13 LYS 73 HB2 -0.01 0.00 0.09 -0.04 1.87 1.92 1gxiE13 LYS 73 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1gxiE13 LYS 73 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1gxiE13 LYS 73 HG3 -0.01 0.04 -0.05 -0.04 1.46 1.40 1gxiE13 LYS 73 HD2 -0.01 0.03 0.02 -0.04 1.69 1.70 1gxiE13 LYS 73 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 1gxiE13 LYS 73 HE2 -0.01 -0.04 0.10 -0.04 2.99 3.00 1gxiE13 LYS 73 HE3 -0.00 0.02 0.05 -0.04 2.99 3.01