============================================================================= 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 9.117 -4.617 -10.751 -99.200 -91.000 TRP 17 1.040 4.931 -3.178 -6.226 -99.200 -91.000 TRP6 17 1.020 3.072 -4.303 -5.267 -99.200 -91.000 TYR 18 0.840 13.476 -4.740 0.525 -99.200 -91.000 TYR 34 0.840 -3.653 -9.917 4.896 -99.200 -91.000 PHE 40 1.000 1.862 -1.386 -3.816 -99.200 -91.000 TYR 45 0.840 1.490 -4.234 -10.111 -99.200 -91.000 PHE 48 1.000 -2.010 -6.020 -20.004 -99.200 -91.000 PHE 60 1.000 1.868 -4.167 1.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxiE12 ALA 1 HA 0.01 -0.08 0.17 -0.75 4.34 3.68 1gxiE12 ALA 1 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 1gxiE12 LEU 2 H 0.01 -0.00 0.07 -0.55 8.37 7.90 1gxiE12 LEU 2 HA 0.00 0.13 0.50 -0.75 4.35 4.23 1gxiE12 LEU 2 HB2 0.00 -0.16 0.23 -0.04 1.64 1.67 1gxiE12 LEU 2 HB3 0.00 0.05 0.09 -0.04 1.64 1.74 1gxiE12 LEU 2 HG 0.00 0.03 0.10 -0.04 1.64 1.74 1gxiE12 LEU 2 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1gxiE12 LEU 2 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1gxiE12 ASN 3 H -0.00 0.06 0.16 -0.55 8.53 8.20 1gxiE12 ASN 3 HA 0.00 0.20 0.72 -0.75 4.76 4.93 1gxiE12 ASN 3 HB2 -0.00 -0.03 -0.04 -0.04 2.88 2.76 1gxiE12 ASN 3 HB3 -0.00 0.07 0.22 -0.04 2.79 3.04 1gxiE12 ASN 3 HD21 -0.00 -0.02 -0.11 -0.04 7.03 6.86 1gxiE12 ASN 3 HD22 -0.00 0.08 -0.06 -0.04 7.74 7.71 1gxiE12 ARG 4 H -0.00 0.26 0.20 -0.55 8.46 8.36 1gxiE12 ARG 4 HA -0.01 0.07 0.84 -0.75 4.34 4.49 1gxiE12 ARG 4 HB2 -0.01 0.04 0.10 -0.04 1.90 1.99 1gxiE12 ARG 4 HB3 -0.00 0.03 0.14 -0.04 1.80 1.93 1gxiE12 ARG 4 HG2 -0.00 0.05 0.11 -0.04 1.67 1.78 1gxiE12 ARG 4 HG3 -0.00 -0.02 0.21 -0.04 1.67 1.82 1gxiE12 ARG 4 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.22 1gxiE12 ARG 4 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1gxiE12 GLY 5 H -0.02 0.35 0.29 -0.55 8.43 8.50 1gxiE12 GLY 5 HA2 -0.02 0.22 0.76 -0.51 4.01 4.46 1gxiE12 GLY 5 HA3 -0.03 0.01 0.33 -0.51 4.01 3.81 1gxiE12 ASP 6 H -0.01 0.21 -0.14 -0.55 8.40 7.90 1gxiE12 ASP 6 HA -0.02 0.09 0.37 -0.75 4.63 4.31 1gxiE12 ASP 6 HB2 -0.01 0.02 -0.09 -0.04 2.71 2.59 1gxiE12 ASP 6 HB3 -0.01 0.05 0.24 -0.04 2.70 2.94 1gxiE12 LYS 7 H -0.03 0.52 0.34 -0.55 8.42 8.69 1gxiE12 LYS 7 HA -0.06 0.07 0.62 -0.75 4.32 4.20 1gxiE12 LYS 7 HB2 -0.03 -0.07 0.18 -0.04 1.87 1.91 1gxiE12 LYS 7 HB3 -0.05 0.07 0.05 -0.04 1.79 1.81 1gxiE12 LYS 7 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.34 1gxiE12 LYS 7 HG3 -0.03 0.19 0.26 -0.04 1.46 1.84 1gxiE12 LYS 7 HD2 -0.03 0.04 0.03 -0.04 1.69 1.69 1gxiE12 LYS 7 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1gxiE12 LYS 7 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 1gxiE12 LYS 7 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1gxiE12 VAL 8 H -0.03 0.03 0.30 -0.55 8.24 7.99 1gxiE12 VAL 8 HA -0.01 0.16 0.61 -0.75 4.13 4.14 1gxiE12 VAL 8 HB 0.02 -0.04 -0.17 -0.04 2.12 1.89 1gxiE12 VAL 8 HG13 0.01 0.04 -0.16 -0.04 0.97 0.82 1gxiE12 VAL 8 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1gxiE12 ARG 9 H 0.00 0.90 0.29 -0.55 8.46 9.10 1gxiE12 ARG 9 HA 0.01 0.08 0.79 -0.75 4.34 4.47 1gxiE12 ARG 9 HB2 -0.00 0.00 0.01 -0.04 1.90 1.87 1gxiE12 ARG 9 HB3 0.01 -0.04 0.15 -0.04 1.80 1.88 1gxiE12 ARG 9 HG2 0.03 0.19 -0.33 -0.04 1.67 1.51 1gxiE12 ARG 9 HG3 0.00 -0.11 -0.37 -0.04 1.67 1.16 1gxiE12 ARG 9 HD2 -0.01 -0.03 -0.11 -0.04 3.22 3.03 1gxiE12 ARG 9 HD3 -0.00 -0.02 -0.11 -0.04 3.22 3.04 1gxiE12 ILE 10 H 0.08 0.16 0.13 -0.55 8.25 8.07 1gxiE12 ILE 10 HA 0.06 0.01 0.39 -0.75 4.18 3.89 1gxiE12 ILE 10 HB 0.32 0.15 0.21 -0.04 1.89 2.52 1gxiE12 ILE 10 HG12 0.10 0.07 -0.21 -0.04 1.49 1.42 1gxiE12 ILE 10 HG13 0.36 -0.01 -0.13 -0.04 1.21 1.38 1gxiE12 ILE 10 HG23 0.55 -0.07 -0.08 -0.04 0.93 1.29 1gxiE12 ILE 10 HD13 0.14 -0.02 -0.12 -0.04 0.88 0.84 1gxiE12 LYS 11 H 0.02 0.84 0.32 -0.55 8.42 9.05 1gxiE12 LYS 11 HA 0.30 0.09 0.84 -0.75 4.32 4.80 1gxiE12 LYS 11 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 1gxiE12 LYS 11 HB3 0.15 -0.05 0.19 -0.04 1.79 2.04 1gxiE12 LYS 11 HG2 0.04 0.24 0.01 -0.04 1.46 1.71 1gxiE12 LYS 11 HG3 0.05 -0.06 0.01 -0.04 1.46 1.41 1gxiE12 LYS 11 HD2 0.05 0.09 -0.17 -0.04 1.69 1.63 1gxiE12 LYS 11 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1gxiE12 LYS 11 HE2 0.08 -0.02 0.01 -0.04 2.99 3.01 1gxiE12 LYS 11 HE3 -0.16 0.00 -0.01 -0.04 2.99 2.78 1gxiE12 ARG 12 H 0.16 0.18 -0.25 -0.55 8.46 8.00 1gxiE12 ARG 12 HA -0.10 0.11 0.78 -0.75 4.34 4.37 1gxiE12 ARG 12 HB2 -0.04 -0.01 -0.02 -0.04 1.90 1.78 1gxiE12 ARG 12 HB3 -0.06 -0.02 -0.04 -0.04 1.80 1.65 1gxiE12 ARG 12 HG2 0.20 0.00 -0.19 -0.04 1.67 1.64 1gxiE12 ARG 12 HG3 0.03 -0.01 -0.53 -0.04 1.67 1.12 1gxiE12 ARG 12 HD2 0.35 -0.01 -0.11 -0.04 3.22 3.41 1gxiE12 ARG 12 HD3 0.35 -0.03 -0.15 -0.04 3.22 3.34 1gxiE12 THR 13 H -0.34 0.12 0.11 -0.55 8.28 7.62 1gxiE12 THR 13 HA -1.20 0.14 0.45 -0.75 4.39 3.03 1gxiE12 THR 13 HB -0.26 0.05 0.03 -0.04 4.32 4.09 1gxiE12 THR 13 HG23 -0.45 0.03 0.02 -0.04 1.22 0.78 1gxiE12 GLU 14 H -0.15 0.05 0.02 -0.55 8.60 7.97 1gxiE12 GLU 14 HA -0.09 0.13 0.44 -0.75 4.29 4.02 1gxiE12 GLU 14 HB2 -0.07 0.03 0.14 -0.04 2.09 2.15 1gxiE12 GLU 14 HB3 -0.07 0.02 0.10 -0.04 1.99 1.99 1gxiE12 GLU 14 HG2 -0.08 -0.06 0.10 -0.04 2.34 2.26 1gxiE12 GLU 14 HG3 -0.06 0.00 0.08 -0.04 2.34 2.33 1gxiE12 SER 15 H -0.07 0.81 0.21 -0.55 8.46 8.86 1gxiE12 SER 15 HA -0.24 0.08 0.38 -0.75 4.49 3.95 1gxiE12 SER 15 HB2 -0.13 0.15 -0.17 -0.04 3.95 3.75 1gxiE12 SER 15 HB3 -0.01 0.03 -0.25 -0.04 3.93 3.67 1gxiE12 TYR 16 H -0.50 0.14 0.12 -0.55 8.29 7.51 1gxiE12 TYR 16 HA -0.07 0.19 0.67 -0.75 4.56 4.61 1gxiE12 TYR 16 HB2 -0.24 -0.01 0.07 -0.04 3.06 2.84 1gxiE12 TYR 16 HB3 -0.54 -0.01 0.06 -0.04 2.98 2.44 1gxiE12 TYR 16 HD2 0.08 -0.01 0.05 -0.04 7.15 7.24 1gxiE12 TYR 16 HE2 0.10 0.06 0.05 -0.04 6.85 7.01 1gxiE12 TRP 17 H 0.07 0.02 -0.26 -0.55 7.97 7.25 1gxiE12 TRP 17 HA 0.04 0.20 0.66 -0.75 4.62 4.77 1gxiE12 TRP 17 HB2 0.15 -0.02 -0.01 -0.04 3.23 3.31 1gxiE12 TRP 17 HB3 0.35 0.03 0.10 -0.04 3.23 3.67 1gxiE12 TRP 17 HD1 0.01 0.14 -0.19 -0.04 7.22 7.14 1gxiE12 TRP 17 HE1 0.23 0.09 -0.05 -0.04 10.20 10.42 1gxiE12 TRP 17 HE3 -0.22 0.00 -0.07 -0.04 7.59 7.26 1gxiE12 TRP 17 HZ2 -1.75 0.05 -0.05 -0.04 7.44 5.64 1gxiE12 TRP 17 HZ3 -0.93 0.01 -0.08 -0.04 7.13 6.09 1gxiE12 TRP 17 HH2 -0.90 0.01 -0.08 -0.04 7.19 6.18 1gxiE12 TYR 18 H 0.30 0.14 -0.28 -0.55 8.29 7.89 1gxiE12 TYR 18 HA 0.13 0.07 0.46 -0.75 4.56 4.47 1gxiE12 TYR 18 HB2 0.07 0.13 0.17 -0.04 3.06 3.39 1gxiE12 TYR 18 HB3 0.07 -0.04 0.13 -0.04 2.98 3.09 1gxiE12 TYR 18 HD2 0.05 -0.02 -0.08 -0.04 7.15 7.07 1gxiE12 TYR 18 HE2 0.02 0.02 -0.15 -0.04 6.85 6.70 1gxiE12 GLY 19 H 0.19 0.58 0.40 -0.55 8.43 9.06 1gxiE12 GLY 19 HA2 -0.14 0.04 0.61 -0.51 4.01 4.02 1gxiE12 GLY 19 HA3 -0.04 0.03 0.29 -0.51 4.01 3.78 1gxiE12 ASP 20 H 0.14 0.37 0.13 -0.55 8.40 8.49 1gxiE12 ASP 20 HA 0.03 0.13 0.76 -0.75 4.63 4.80 1gxiE12 ASP 20 HB2 0.11 0.03 -0.20 -0.04 2.71 2.61 1gxiE12 ASP 20 HB3 0.20 0.09 -0.00 -0.04 2.70 2.95 1gxiE12 VAL 21 H -0.01 0.11 0.15 -0.55 8.24 7.94 1gxiE12 VAL 21 HA -0.02 0.15 0.89 -0.75 4.13 4.39 1gxiE12 VAL 21 HB -0.03 0.00 -0.06 -0.04 2.12 1.99 1gxiE12 VAL 21 HG13 -0.07 -0.03 -0.14 -0.04 0.97 0.69 1gxiE12 VAL 21 HG23 -0.04 0.00 -0.24 -0.04 0.95 0.63 1gxiE12 GLY 22 H -0.13 0.65 0.30 -0.55 8.43 8.70 1gxiE12 GLY 22 HA2 -0.55 0.27 0.42 -0.51 4.01 3.63 1gxiE12 GLY 22 HA3 -0.30 -0.00 0.16 -0.51 4.01 3.36 1gxiE12 THR 23 H -0.24 0.14 0.13 -0.55 8.28 7.76 1gxiE12 THR 23 HA -0.08 0.08 0.62 -0.75 4.39 4.25 1gxiE12 THR 23 HB -0.10 -0.05 -0.02 -0.04 4.32 4.11 1gxiE12 THR 23 HG23 -0.05 0.07 -0.14 -0.04 1.22 1.05 1gxiE12 VAL 24 H -0.04 0.14 -0.14 -0.55 8.24 7.64 1gxiE12 VAL 24 HA -0.02 0.25 0.94 -0.75 4.13 4.55 1gxiE12 VAL 24 HB 0.01 0.05 0.11 -0.04 2.12 2.24 1gxiE12 VAL 24 HG13 -0.01 -0.02 0.20 -0.04 0.97 1.09 1gxiE12 VAL 24 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 1gxiE12 ALA 25 H -0.03 0.57 0.21 -0.55 8.40 8.61 1gxiE12 ALA 25 HA -0.02 0.14 0.60 -0.75 4.34 4.31 1gxiE12 ALA 25 HB3 -0.03 0.02 -0.06 -0.04 1.41 1.29 1gxiE12 SER 26 H 0.01 0.10 -0.14 -0.55 8.46 7.88 1gxiE12 SER 26 HA 0.02 0.12 0.76 -0.75 4.49 4.64 1gxiE12 SER 26 HB2 0.04 -0.05 0.31 -0.04 3.95 4.21 1gxiE12 SER 26 HB3 0.03 0.14 0.11 -0.04 3.93 4.17 1gxiE12 VAL 27 H 0.01 0.14 -0.09 -0.55 8.24 7.76 1gxiE12 VAL 27 HA 0.01 0.09 0.40 -0.75 4.13 3.88 1gxiE12 VAL 27 HB 0.01 0.08 -0.02 -0.04 2.12 2.15 1gxiE12 VAL 27 HG13 0.00 -0.03 -0.15 -0.04 0.97 0.75 1gxiE12 VAL 27 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 1gxiE12 GLU 28 H 0.01 0.40 0.36 -0.55 8.60 8.83 1gxiE12 GLU 28 HA 0.00 0.10 0.48 -0.75 4.29 4.12 1gxiE12 GLU 28 HB2 0.00 0.03 -0.05 -0.04 2.09 2.03 1gxiE12 GLU 28 HB3 0.00 0.09 -0.10 -0.04 1.99 1.94 1gxiE12 GLU 28 HG2 0.00 -0.21 -0.85 -0.04 2.34 1.24 1gxiE12 GLU 28 HG3 0.01 -0.10 -0.09 -0.04 2.34 2.12 1gxiE12 LYS 29 H 0.01 0.28 0.21 -0.55 8.42 8.37 1gxiE12 LYS 29 HA 0.01 0.18 0.74 -0.75 4.32 4.50 1gxiE12 LYS 29 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 1gxiE12 LYS 29 HB3 0.02 0.00 0.01 -0.04 1.79 1.78 1gxiE12 LYS 29 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 1gxiE12 LYS 29 HG3 0.01 -0.06 -0.23 -0.04 1.46 1.14 1gxiE12 LYS 29 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 1gxiE12 LYS 29 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1gxiE12 LYS 29 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1gxiE12 LYS 29 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1gxiE12 SER 30 H 0.02 0.48 0.33 -0.55 8.46 8.74 1gxiE12 SER 30 HA 0.04 0.05 0.35 -0.75 4.49 4.18 1gxiE12 SER 30 HB2 0.02 -0.06 -0.04 -0.04 3.95 3.83 1gxiE12 SER 30 HB3 0.02 0.02 -0.12 -0.04 3.93 3.81 1gxiE12 GLY 31 H 0.02 0.44 0.16 -0.55 8.43 8.51 1gxiE12 GLY 31 HA2 0.02 0.00 0.39 -0.51 4.01 3.91 1gxiE12 GLY 31 HA3 0.02 0.07 0.41 -0.51 4.01 4.00 1gxiE12 ILE 32 H 0.04 0.43 -0.38 -0.55 8.25 7.79 1gxiE12 ILE 32 HA 0.03 0.14 0.69 -0.75 4.18 4.29 1gxiE12 ILE 32 HB 0.10 -0.12 0.04 -0.04 1.89 1.86 1gxiE12 ILE 32 HG12 0.04 0.11 -0.35 -0.04 1.49 1.25 1gxiE12 ILE 32 HG13 0.06 0.09 -0.26 -0.04 1.21 1.06 1gxiE12 ILE 32 HG23 0.05 0.01 0.05 -0.04 0.93 1.00 1gxiE12 ILE 32 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 1gxiE12 LEU 33 H 0.07 0.11 0.10 -0.55 8.37 8.10 1gxiE12 LEU 33 HA -0.05 0.11 0.43 -0.75 4.35 4.08 1gxiE12 LEU 33 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 1gxiE12 LEU 33 HB3 0.13 -0.04 0.08 -0.04 1.64 1.78 1gxiE12 LEU 33 HG -0.32 -0.00 -0.15 -0.04 1.64 1.12 1gxiE12 LEU 33 HD13 -0.10 0.01 0.06 -0.04 0.93 0.85 1gxiE12 LEU 33 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.93 1gxiE12 TYR 34 H 0.18 0.07 -0.18 -0.55 8.29 7.80 1gxiE12 TYR 34 HA 0.05 0.18 0.79 -0.75 4.56 4.83 1gxiE12 TYR 34 HB2 0.06 -0.09 -0.01 -0.04 3.06 2.98 1gxiE12 TYR 34 HB3 0.10 0.12 -0.13 -0.04 2.98 3.03 1gxiE12 TYR 34 HD2 0.08 -0.08 -0.31 -0.04 7.15 6.79 1gxiE12 TYR 34 HE2 0.05 -0.02 -0.09 -0.04 6.85 6.75 1gxiE12 PRO 35 HA 0.05 0.28 0.32 -0.51 4.44 4.58 1gxiE12 PRO 35 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 1gxiE12 PRO 35 HB3 0.01 0.11 0.09 -0.04 2.02 2.18 1gxiE12 PRO 35 HG2 0.06 -0.17 0.20 -0.04 2.03 2.08 1gxiE12 PRO 35 HG3 0.01 0.04 0.13 -0.04 2.03 2.17 1gxiE12 PRO 35 HD2 0.06 0.17 0.38 -0.04 3.68 4.24 1gxiE12 PRO 35 HD3 -0.05 0.29 0.16 -0.04 3.65 4.00 1gxiE12 VAL 36 H 0.14 0.24 0.01 -0.55 8.24 8.08 1gxiE12 VAL 36 HA 0.08 0.07 0.77 -0.75 4.13 4.29 1gxiE12 VAL 36 HB 0.14 -0.08 0.01 -0.04 2.12 2.14 1gxiE12 VAL 36 HG13 0.11 -0.00 -0.23 -0.04 0.97 0.81 1gxiE12 VAL 36 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 1gxiE12 ILE 37 H 0.07 0.12 0.12 -0.55 8.25 8.01 1gxiE12 ILE 37 HA 0.06 0.20 0.73 -0.75 4.18 4.42 1gxiE12 ILE 37 HB 0.02 -0.07 -0.23 -0.04 1.89 1.57 1gxiE12 ILE 37 HG12 0.03 0.03 -0.18 -0.04 1.49 1.33 1gxiE12 ILE 37 HG13 0.07 -0.01 -0.17 -0.04 1.21 1.05 1gxiE12 ILE 37 HG23 -0.00 0.00 -0.35 -0.04 0.93 0.54 1gxiE12 ILE 37 HD13 0.03 0.02 -0.00 -0.04 0.88 0.89 1gxiE12 VAL 38 H -0.01 0.73 0.26 -0.55 8.24 8.67 1gxiE12 VAL 38 HA -0.07 0.16 1.04 -0.75 4.13 4.51 1gxiE12 VAL 38 HB 0.13 0.01 -0.06 -0.04 2.12 2.16 1gxiE12 VAL 38 HG13 -0.39 0.01 -0.15 -0.04 0.97 0.41 1gxiE12 VAL 38 HG23 0.10 -0.05 -0.41 -0.04 0.95 0.54 1gxiE12 ARG 39 H -0.24 0.56 0.34 -0.55 8.46 8.58 1gxiE12 ARG 39 HA -0.17 0.21 0.72 -0.75 4.34 4.34 1gxiE12 ARG 39 HB2 -0.25 -0.53 0.18 -0.04 1.90 1.26 1gxiE12 ARG 39 HB3 -0.19 0.09 0.08 -0.04 1.80 1.74 1gxiE12 ARG 39 HG2 -0.08 0.08 -0.01 -0.04 1.67 1.62 1gxiE12 ARG 39 HG3 -0.10 -0.03 -0.03 -0.04 1.67 1.47 1gxiE12 ARG 39 HD2 -0.06 0.03 -0.05 -0.04 3.22 3.10 1gxiE12 ARG 39 HD3 -0.09 -0.06 -0.03 -0.04 3.22 3.00 1gxiE12 PHE 40 H -0.16 0.50 0.29 -0.55 8.34 8.41 1gxiE12 PHE 40 HA -0.38 0.02 0.90 -0.75 4.62 4.40 1gxiE12 PHE 40 HB2 -0.25 0.08 -0.14 -0.04 3.15 2.80 1gxiE12 PHE 40 HB3 -0.38 -0.06 -0.11 -0.04 3.06 2.47 1gxiE12 PHE 40 HD2 -1.04 -0.07 -0.14 -0.04 7.28 5.98 1gxiE12 PHE 40 HE2 -0.69 -0.01 -0.09 -0.04 7.38 6.55 1gxiE12 PHE 40 HZ 0.08 -0.06 -0.10 -0.04 7.32 7.19 1gxiE12 ASP 41 H -0.24 0.25 0.15 -0.55 8.40 8.02 1gxiE12 ASP 41 HA -0.06 0.03 0.34 -0.75 4.63 4.20 1gxiE12 ASP 41 HB2 -0.13 0.15 0.17 -0.04 2.71 2.86 1gxiE12 ASP 41 HB3 -0.00 -0.03 0.12 -0.04 2.70 2.75 1gxiE12 ARG 42 H 0.18 0.13 -0.16 -0.55 8.46 8.06 1gxiE12 ARG 42 HA 0.08 0.18 0.74 -0.75 4.34 4.58 1gxiE12 ARG 42 HB2 0.23 -0.01 0.11 -0.04 1.90 2.18 1gxiE12 ARG 42 HB3 0.15 0.01 0.01 -0.04 1.80 1.93 1gxiE12 ARG 42 HG2 0.06 0.05 -0.05 -0.04 1.67 1.69 1gxiE12 ARG 42 HG3 0.06 -0.04 -0.31 -0.04 1.67 1.34 1gxiE12 ARG 42 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1gxiE12 ARG 42 HD3 0.02 0.02 -0.03 -0.04 3.22 3.18 1gxiE12 VAL 43 H 0.02 0.25 -0.09 -0.55 8.24 7.88 1gxiE12 VAL 43 HA -0.73 0.09 0.58 -0.75 4.13 3.31 1gxiE12 VAL 43 HB -0.06 0.00 0.15 -0.04 2.12 2.18 1gxiE12 VAL 43 HG13 -0.27 0.00 -0.05 -0.04 0.97 0.62 1gxiE12 VAL 43 HG23 0.07 0.03 -0.02 -0.04 0.95 0.98 1gxiE12 ASN 44 H -0.21 0.64 0.01 -0.55 8.53 8.42 1gxiE12 ASN 44 HA -0.01 0.10 0.60 -0.75 4.76 4.69 1gxiE12 ASN 44 HB2 0.25 0.07 -0.02 -0.04 2.88 3.14 1gxiE12 ASN 44 HB3 0.15 0.00 0.12 -0.04 2.79 3.02 1gxiE12 ASN 44 HD21 0.00 0.35 -0.36 -0.04 7.03 6.98 1gxiE12 ASN 44 HD22 0.03 -0.00 -0.15 -0.04 7.74 7.58 1gxiE12 TYR 45 H -0.41 0.19 -0.22 -0.55 8.29 7.30 1gxiE12 TYR 45 HA 0.03 0.19 0.67 -0.75 4.56 4.69 1gxiE12 TYR 45 HB2 0.00 -0.01 0.16 -0.04 3.06 3.16 1gxiE12 TYR 45 HB3 0.12 0.07 0.05 -0.04 2.98 3.18 1gxiE12 TYR 45 HD2 0.36 -0.00 0.02 -0.04 7.15 7.49 1gxiE12 TYR 45 HE2 0.35 0.08 -0.01 -0.04 6.85 7.22 1gxiE12 ASN 46 H 0.05 0.24 -0.30 -0.55 8.53 7.97 1gxiE12 ASN 46 HA 0.22 0.03 0.08 -0.75 4.76 4.34 1gxiE12 ASN 46 HB2 -0.03 0.06 0.11 -0.04 2.88 2.97 1gxiE12 ASN 46 HB3 -0.08 -0.00 0.04 -0.04 2.79 2.71 1gxiE12 ASN 46 HD21 -0.34 -0.01 -0.03 -0.04 7.03 6.60 1gxiE12 ASN 46 HD22 -0.08 0.09 0.00 -0.04 7.74 7.71 1gxiE12 GLY 47 H 0.18 0.46 0.34 -0.55 8.43 8.86 1gxiE12 GLY 47 HA2 0.10 -0.13 0.54 -0.51 4.01 4.00 1gxiE12 GLY 47 HA3 0.10 0.19 0.67 -0.51 4.01 4.45 1gxiE12 PHE 48 H 0.27 0.57 -0.05 -0.55 8.34 8.57 1gxiE12 PHE 48 HA 0.01 0.11 0.44 -0.75 4.62 4.42 1gxiE12 PHE 48 HB2 -0.00 0.11 0.04 -0.04 3.15 3.27 1gxiE12 PHE 48 HB3 -0.00 0.07 0.11 -0.04 3.06 3.19 1gxiE12 PHE 48 HD2 -0.00 -0.09 -0.13 -0.04 7.28 7.01 1gxiE12 PHE 48 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.32 1gxiE12 PHE 48 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1gxiE12 SER 49 H 0.06 -0.00 -0.73 -0.55 8.46 7.25 1gxiE12 SER 49 HA 0.02 0.21 0.58 -0.75 4.49 4.55 1gxiE12 SER 49 HB2 0.04 0.02 0.02 -0.04 3.95 3.98 1gxiE12 SER 49 HB3 0.02 -0.08 -0.03 -0.04 3.93 3.81 1gxiE12 GLY 50 H -0.07 0.09 -0.15 -0.55 8.43 7.75 1gxiE12 GLY 50 HA2 -0.04 0.20 0.54 -0.51 4.01 4.19 1gxiE12 GLY 50 HA3 -0.09 0.04 0.18 -0.51 4.01 3.63 1gxiE12 SER 51 H -0.00 -0.06 -0.06 -0.55 8.46 7.79 1gxiE12 SER 51 HA 0.00 0.24 0.77 -0.75 4.49 4.75 1gxiE12 SER 51 HB2 0.01 0.05 -0.01 -0.04 3.95 3.96 1gxiE12 SER 51 HB3 0.00 0.09 -0.07 -0.04 3.93 3.92 1gxiE12 ALA 52 H 0.05 0.04 0.26 -0.55 8.40 8.20 1gxiE12 ALA 52 HA 0.12 0.21 0.72 -0.75 4.34 4.63 1gxiE12 ALA 52 HB3 0.15 0.01 0.20 -0.04 1.41 1.73 1gxiE12 SER 53 H 0.03 0.31 0.01 -0.55 8.46 8.27 1gxiE12 SER 53 HA 0.05 0.20 0.61 -0.75 4.49 4.59 1gxiE12 SER 53 HB2 -0.12 0.01 -0.13 -0.04 3.95 3.67 1gxiE12 SER 53 HB3 -0.08 0.09 0.06 -0.04 3.93 3.96 1gxiE12 GLY 54 H 0.05 0.13 -0.66 -0.55 8.43 7.40 1gxiE12 GLY 54 HA2 0.00 0.08 0.16 -0.51 4.01 3.74 1gxiE12 GLY 54 HA3 -0.00 0.16 0.62 -0.51 4.01 4.27 1gxiE12 VAL 55 H 0.15 0.18 -0.24 -0.55 8.24 7.78 1gxiE12 VAL 55 HA 0.09 0.09 0.73 -0.75 4.13 4.29 1gxiE12 VAL 55 HB 0.31 0.04 0.10 -0.04 2.12 2.53 1gxiE12 VAL 55 HG13 0.08 0.01 -0.27 -0.04 0.97 0.74 1gxiE12 VAL 55 HG23 0.09 -0.01 -0.00 -0.04 0.95 0.99 1gxiE12 ASN 56 H 0.08 0.19 0.15 -0.55 8.53 8.40 1gxiE12 ASN 56 HA 0.11 0.16 0.70 -0.75 4.76 4.98 1gxiE12 ASN 56 HB2 0.03 0.02 0.08 -0.04 2.88 2.96 1gxiE12 ASN 56 HB3 0.01 -0.02 0.01 -0.04 2.79 2.74 1gxiE12 ASN 56 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 1gxiE12 ASN 56 HD22 0.02 0.02 -0.05 -0.04 7.74 7.68 1gxiE12 THR 57 H 0.05 0.10 0.14 -0.55 8.28 8.01 1gxiE12 THR 57 HA -0.01 0.29 0.71 -0.75 4.39 4.63 1gxiE12 THR 57 HB -0.01 0.01 -0.20 -0.04 4.32 4.07 1gxiE12 THR 57 HG23 -0.04 -0.01 -0.24 -0.04 1.22 0.89 1gxiE12 ASN 58 H 0.03 0.65 0.22 -0.55 8.53 8.88 1gxiE12 ASN 58 HA -0.03 0.12 0.78 -0.75 4.76 4.87 1gxiE12 ASN 58 HB2 -0.05 -0.01 -0.10 -0.04 2.88 2.68 1gxiE12 ASN 58 HB3 -0.26 0.00 -0.09 -0.04 2.79 2.40 1gxiE12 ASN 58 HD21 -0.29 0.16 -0.13 -0.04 7.03 6.73 1gxiE12 ASN 58 HD22 -0.13 -0.03 0.01 -0.04 7.74 7.55 1gxiE12 ASN 59 H -0.08 0.15 0.12 -0.55 8.53 8.17 1gxiE12 ASN 59 HA 0.05 0.04 0.53 -0.75 4.76 4.62 1gxiE12 ASN 59 HB2 -0.14 -0.01 0.13 -0.04 2.88 2.82 1gxiE12 ASN 59 HB3 -0.04 0.02 -0.06 -0.04 2.79 2.67 1gxiE12 ASN 59 HD21 0.16 0.02 -0.05 -0.04 7.03 7.11 1gxiE12 ASN 59 HD22 0.07 0.01 -0.07 -0.04 7.74 7.71 1gxiE12 PHE 60 H 0.28 0.70 0.27 -0.55 8.34 9.04 1gxiE12 PHE 60 HA 0.14 0.15 0.85 -0.75 4.62 5.02 1gxiE12 PHE 60 HB2 0.12 0.17 -0.01 -0.04 3.15 3.39 1gxiE12 PHE 60 HB3 0.13 -0.10 -0.20 -0.04 3.06 2.85 1gxiE12 PHE 60 HD2 0.13 0.00 -0.06 -0.04 7.28 7.32 1gxiE12 PHE 60 HE2 0.27 0.01 -0.10 -0.04 7.38 7.52 1gxiE12 PHE 60 HZ 0.47 -0.00 -0.10 -0.04 7.32 7.65 1gxiE12 ALA 61 H 0.25 0.21 0.06 -0.55 8.40 8.37 1gxiE12 ALA 61 HA 0.15 0.17 0.80 -0.75 4.34 4.70 1gxiE12 ALA 61 HB3 0.16 0.04 0.11 -0.04 1.41 1.68 1gxiE12 GLU 62 H 0.07 0.25 0.02 -0.55 8.60 8.39 1gxiE12 GLU 62 HA 0.01 0.03 0.27 -0.75 4.29 3.84 1gxiE12 GLU 62 HB2 0.04 -0.03 0.15 -0.04 2.09 2.21 1gxiE12 GLU 62 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1gxiE12 GLU 62 HG2 0.01 0.07 -0.01 -0.04 2.34 2.36 1gxiE12 GLU 62 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 1gxiE12 ASN 63 H -0.01 0.13 -0.40 -0.55 8.53 7.71 1gxiE12 ASN 63 HA -0.01 0.09 0.49 -0.75 4.76 4.57 1gxiE12 ASN 63 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 1gxiE12 ASN 63 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 1gxiE12 ASN 63 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1gxiE12 ASN 63 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.67 1gxiE12 GLU 64 H -0.09 0.55 0.03 -0.55 8.60 8.55 1gxiE12 GLU 64 HA -0.04 0.24 0.63 -0.75 4.29 4.37 1gxiE12 GLU 64 HB2 -0.12 -0.15 -0.13 -0.04 2.09 1.64 1gxiE12 GLU 64 HB3 -0.09 0.05 -0.08 -0.04 1.99 1.84 1gxiE12 GLU 64 HG2 -0.28 -0.04 -0.04 -0.04 2.34 1.95 1gxiE12 GLU 64 HG3 -0.19 0.20 0.07 -0.04 2.34 2.38 1gxiE12 LEU 65 H -0.05 0.43 -0.56 -0.55 8.37 7.65 1gxiE12 LEU 65 HA -0.02 0.09 0.57 -0.75 4.35 4.23 1gxiE12 LEU 65 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.59 1gxiE12 LEU 65 HB3 0.01 -0.03 -0.20 -0.04 1.64 1.37 1gxiE12 LEU 65 HG -0.17 -0.10 -0.57 -0.04 1.64 0.76 1gxiE12 LEU 65 HD13 0.15 -0.02 -0.23 -0.04 0.93 0.79 1gxiE12 LEU 65 HD23 0.03 0.05 -0.25 -0.04 0.89 0.67 1gxiE12 GLU 66 H 0.00 0.30 -0.00 -0.55 8.60 8.36 1gxiE12 GLU 66 HA 0.00 0.14 0.76 -0.75 4.29 4.44 1gxiE12 GLU 66 HB2 0.00 -0.01 0.07 -0.04 2.09 2.12 1gxiE12 GLU 66 HB3 0.00 0.06 0.02 -0.04 1.99 2.03 1gxiE12 GLU 66 HG2 0.01 0.07 -0.02 -0.04 2.34 2.37 1gxiE12 GLU 66 HG3 0.01 0.02 -0.01 -0.04 2.34 2.33 1gxiE12 LEU 67 H 0.00 0.17 0.13 -0.55 8.37 8.12 1gxiE12 LEU 67 HA -0.00 -0.02 0.36 -0.75 4.35 3.93 1gxiE12 LEU 67 HB2 -0.00 0.01 0.14 -0.04 1.64 1.75 1gxiE12 LEU 67 HB3 -0.00 0.05 0.05 -0.04 1.64 1.69 1gxiE12 LEU 67 HG -0.00 -0.05 0.04 -0.04 1.64 1.58 1gxiE12 LEU 67 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1gxiE12 LEU 67 HD23 -0.00 -0.00 -0.24 -0.04 0.89 0.60 1gxiE12 VAL 68 H -0.01 0.05 0.09 -0.55 8.24 7.82 1gxiE12 VAL 68 HA -0.01 0.16 0.78 -0.75 4.13 4.31 1gxiE12 VAL 68 HB -0.02 0.07 0.06 -0.04 2.12 2.19 1gxiE12 VAL 68 HG13 -0.01 -0.02 0.05 -0.04 0.97 0.95 1gxiE12 VAL 68 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 1gxiE12 GLN 69 H -0.01 -0.00 0.05 -0.55 8.47 7.96 1gxiE12 GLN 69 HA -0.01 0.19 0.82 -0.75 4.36 4.60 1gxiE12 GLN 69 HB2 -0.02 0.09 0.07 -0.04 2.15 2.25 1gxiE12 GLN 69 HB3 -0.02 -0.23 0.23 -0.04 2.02 1.95 1gxiE12 GLN 69 HG2 -0.02 0.12 0.04 -0.04 2.40 2.50 1gxiE12 GLN 69 HG3 -0.01 -0.07 -0.28 -0.04 2.39 1.98 1gxiE12 GLN 69 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 1gxiE12 GLN 69 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1gxiE12 ALA 70 H -0.01 0.24 0.11 -0.55 8.40 8.19 1gxiE12 ALA 70 HA -0.01 0.11 0.51 -0.75 4.34 4.20 1gxiE12 ALA 70 HB3 -0.01 0.03 0.14 -0.04 1.41 1.54 1gxiE12 ALA 71 H -0.01 0.36 -0.47 -0.55 8.40 7.73 1gxiE12 ALA 71 HA -0.01 0.22 0.60 -0.75 4.34 4.39 1gxiE12 ALA 71 HB3 -0.01 0.02 -0.21 -0.04 1.41 1.17 1gxiE12 ALA 72 H -0.01 0.32 -0.52 -0.55 8.40 7.65 1gxiE12 ALA 72 HA -0.00 0.05 0.69 -0.75 4.34 4.32 1gxiE12 ALA 72 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 1gxiE12 LYS 73 H -0.00 0.11 0.05 -0.55 8.42 8.03 1gxiE12 LYS 73 HA -0.00 0.22 0.60 -0.75 4.32 4.39 1gxiE12 LYS 73 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 1gxiE12 LYS 73 HB3 -0.00 0.05 -0.04 -0.04 1.79 1.76 1gxiE12 LYS 73 HG2 -0.00 -0.04 0.09 -0.04 1.46 1.47 1gxiE12 LYS 73 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 1gxiE12 LYS 73 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1gxiE12 LYS 73 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 1gxiE12 LYS 73 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1gxiE12 LYS 73 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97