============================================================================= 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 5.566 -8.781 -8.705 -99.200 -91.000 TRP 17 1.040 2.736 -5.357 -4.498 -99.200 -91.000 TRP6 17 1.020 1.223 -7.159 -4.303 -99.200 -91.000 TYR 18 0.840 11.673 -4.906 1.852 -99.200 -91.000 TYR 34 0.840 -2.400 -8.831 8.569 -99.200 -91.000 PHE 40 1.000 2.803 -1.574 -3.129 -99.200 -91.000 TYR 45 0.840 0.160 -2.708 -13.892 -99.200 -91.000 PHE 48 1.000 -1.327 -6.726 -25.899 -99.200 -91.000 PHE 60 1.000 2.424 -3.571 2.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxiE10 ALA 1 HA -0.02 -0.14 0.23 -0.75 4.34 3.65 1gxiE10 ALA 1 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1gxiE10 LEU 2 H -0.02 -0.00 0.06 -0.55 8.37 7.86 1gxiE10 LEU 2 HA -0.02 0.19 0.75 -0.75 4.35 4.50 1gxiE10 LEU 2 HB2 -0.04 -0.15 0.21 -0.04 1.64 1.62 1gxiE10 LEU 2 HB3 -0.03 0.10 0.01 -0.04 1.64 1.67 1gxiE10 LEU 2 HG -0.03 0.00 0.08 -0.04 1.64 1.65 1gxiE10 LEU 2 HD13 -0.03 0.05 -0.01 -0.04 0.93 0.90 1gxiE10 LEU 2 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1gxiE10 ASN 3 H -0.03 0.08 0.20 -0.55 8.53 8.24 1gxiE10 ASN 3 HA -0.02 0.21 0.69 -0.75 4.76 4.89 1gxiE10 ASN 3 HB2 -0.03 -0.18 -0.08 -0.04 2.88 2.56 1gxiE10 ASN 3 HB3 -0.02 0.38 0.10 -0.04 2.79 3.21 1gxiE10 ASN 3 HD21 -0.02 0.26 -0.29 -0.04 7.03 6.94 1gxiE10 ASN 3 HD22 -0.02 -0.01 -0.23 -0.04 7.74 7.45 1gxiE10 ARG 4 H -0.02 0.55 0.18 -0.55 8.46 8.62 1gxiE10 ARG 4 HA -0.03 0.17 1.06 -0.75 4.34 4.79 1gxiE10 ARG 4 HB2 -0.02 0.00 0.07 -0.04 1.90 1.92 1gxiE10 ARG 4 HB3 -0.02 -0.09 0.07 -0.04 1.80 1.72 1gxiE10 ARG 4 HG2 -0.02 0.08 0.18 -0.04 1.67 1.88 1gxiE10 ARG 4 HG3 -0.02 0.00 0.25 -0.04 1.67 1.86 1gxiE10 ARG 4 HD2 -0.01 -0.11 0.08 -0.04 3.22 3.15 1gxiE10 ARG 4 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.21 1gxiE10 GLY 5 H -0.04 0.22 0.25 -0.55 8.43 8.32 1gxiE10 GLY 5 HA2 -0.03 0.19 0.80 -0.51 4.01 4.46 1gxiE10 GLY 5 HA3 -0.04 -0.02 0.23 -0.51 4.01 3.67 1gxiE10 ASP 6 H -0.05 0.01 0.17 -0.55 8.40 7.99 1gxiE10 ASP 6 HA -0.04 0.23 0.69 -0.75 4.63 4.75 1gxiE10 ASP 6 HB2 -0.04 0.05 0.04 -0.04 2.71 2.72 1gxiE10 ASP 6 HB3 -0.05 -0.01 0.17 -0.04 2.70 2.76 1gxiE10 LYS 7 H -0.05 0.08 0.23 -0.55 8.42 8.13 1gxiE10 LYS 7 HA -0.09 0.37 0.76 -0.75 4.32 4.60 1gxiE10 LYS 7 HB2 -0.04 -0.08 0.16 -0.04 1.87 1.87 1gxiE10 LYS 7 HB3 -0.05 0.04 0.07 -0.04 1.79 1.81 1gxiE10 LYS 7 HG2 -0.05 0.01 -0.11 -0.04 1.46 1.27 1gxiE10 LYS 7 HG3 -0.04 0.05 -0.04 -0.04 1.46 1.39 1gxiE10 LYS 7 HD2 -0.06 0.00 -0.11 -0.04 1.69 1.49 1gxiE10 LYS 7 HD3 -0.09 0.01 -0.28 -0.04 1.68 1.28 1gxiE10 LYS 7 HE2 -0.05 0.01 -0.14 -0.04 2.99 2.76 1gxiE10 LYS 7 HE3 -0.04 0.04 -0.09 -0.04 2.99 2.86 1gxiE10 VAL 8 H -0.12 0.41 0.13 -0.55 8.24 8.11 1gxiE10 VAL 8 HA -0.07 0.15 0.61 -0.75 4.13 4.07 1gxiE10 VAL 8 HB -0.10 0.03 -0.23 -0.04 2.12 1.79 1gxiE10 VAL 8 HG13 -0.07 -0.03 -0.15 -0.04 0.97 0.68 1gxiE10 VAL 8 HG23 -0.17 0.00 0.01 -0.04 0.95 0.75 1gxiE10 ARG 9 H -0.05 0.96 0.27 -0.55 8.46 9.09 1gxiE10 ARG 9 HA -0.04 0.00 0.87 -0.75 4.34 4.41 1gxiE10 ARG 9 HB2 -0.01 -0.02 0.01 -0.04 1.90 1.83 1gxiE10 ARG 9 HB3 0.00 0.02 0.15 -0.04 1.80 1.93 1gxiE10 ARG 9 HG2 0.07 0.03 -0.29 -0.04 1.67 1.44 1gxiE10 ARG 9 HG3 0.04 0.06 -0.24 -0.04 1.67 1.49 1gxiE10 ARG 9 HD2 0.02 0.01 -0.07 -0.04 3.22 3.14 1gxiE10 ARG 9 HD3 0.05 0.00 -0.11 -0.04 3.22 3.12 1gxiE10 ILE 10 H -0.05 0.20 0.25 -0.55 8.25 8.09 1gxiE10 ILE 10 HA -0.07 0.01 0.40 -0.75 4.18 3.76 1gxiE10 ILE 10 HB 0.26 -0.09 0.12 -0.04 1.89 2.15 1gxiE10 ILE 10 HG12 -0.08 0.00 -0.11 -0.04 1.49 1.26 1gxiE10 ILE 10 HG13 0.12 0.04 -0.24 -0.04 1.21 1.10 1gxiE10 ILE 10 HG23 0.34 -0.03 -0.03 -0.04 0.93 1.16 1gxiE10 ILE 10 HD13 -0.57 -0.03 -0.21 -0.04 0.88 0.03 1gxiE10 LYS 11 H 0.02 0.86 0.36 -0.55 8.42 9.12 1gxiE10 LYS 11 HA 0.05 0.05 0.76 -0.75 4.32 4.43 1gxiE10 LYS 11 HB2 0.02 0.13 0.12 -0.04 1.87 2.09 1gxiE10 LYS 11 HB3 0.01 -0.02 0.22 -0.04 1.79 1.95 1gxiE10 LYS 11 HG2 0.21 -0.01 -0.05 -0.04 1.46 1.57 1gxiE10 LYS 11 HG3 0.08 0.06 -0.14 -0.04 1.46 1.42 1gxiE10 LYS 11 HD2 0.10 -0.00 0.02 -0.04 1.69 1.77 1gxiE10 LYS 11 HD3 0.10 -0.03 -0.02 -0.04 1.68 1.69 1gxiE10 LYS 11 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 1gxiE10 LYS 11 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.97 1gxiE10 ARG 12 H -0.30 0.08 -0.18 -0.55 8.46 7.50 1gxiE10 ARG 12 HA -0.15 0.10 0.44 -0.75 4.34 3.98 1gxiE10 ARG 12 HB2 0.29 0.05 0.07 -0.04 1.90 2.26 1gxiE10 ARG 12 HB3 0.07 -0.00 0.05 -0.04 1.80 1.88 1gxiE10 ARG 12 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 1gxiE10 ARG 12 HG3 -0.03 0.02 0.03 -0.04 1.67 1.66 1gxiE10 ARG 12 HD2 -0.38 0.10 0.00 -0.04 3.22 2.90 1gxiE10 ARG 12 HD3 -0.02 -0.07 0.03 -0.04 3.22 3.12 1gxiE10 THR 13 H -0.02 -0.03 0.05 -0.55 8.28 7.73 1gxiE10 THR 13 HA 0.17 0.19 0.60 -0.75 4.39 4.60 1gxiE10 THR 13 HB 0.04 -0.07 0.02 -0.04 4.32 4.27 1gxiE10 THR 13 HG23 0.07 0.01 0.01 -0.04 1.22 1.27 1gxiE10 GLU 14 H 0.11 0.08 0.10 -0.55 8.60 8.34 1gxiE10 GLU 14 HA 0.10 0.19 0.54 -0.75 4.29 4.36 1gxiE10 GLU 14 HB2 0.13 -0.03 0.22 -0.04 2.09 2.37 1gxiE10 GLU 14 HB3 0.06 0.05 0.08 -0.04 1.99 2.14 1gxiE10 GLU 14 HG2 0.04 0.08 -0.01 -0.04 2.34 2.41 1gxiE10 GLU 14 HG3 0.05 -0.05 0.06 -0.04 2.34 2.36 1gxiE10 SER 15 H 0.13 0.40 0.13 -0.55 8.46 8.57 1gxiE10 SER 15 HA 0.15 0.08 0.22 -0.75 4.49 4.18 1gxiE10 SER 15 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.01 1gxiE10 SER 15 HB3 -0.05 0.13 0.17 -0.04 3.93 4.13 1gxiE10 TYR 16 H 0.11 0.46 -0.06 -0.55 8.29 8.24 1gxiE10 TYR 16 HA -0.18 0.15 0.73 -0.75 4.56 4.51 1gxiE10 TYR 16 HB2 -0.29 -0.08 0.01 -0.04 3.06 2.66 1gxiE10 TYR 16 HB3 -0.73 -0.02 0.07 -0.04 2.98 2.26 1gxiE10 TYR 16 HD2 -0.36 0.00 0.05 -0.04 7.15 6.81 1gxiE10 TYR 16 HE2 -0.22 0.00 -0.09 -0.04 6.85 6.50 1gxiE10 TRP 17 H 0.18 0.46 0.29 -0.55 7.97 8.35 1gxiE10 TRP 17 HA -0.33 0.17 0.64 -0.75 4.62 4.34 1gxiE10 TRP 17 HB2 -0.18 -0.02 0.11 -0.04 3.23 3.10 1gxiE10 TRP 17 HB3 -0.32 -0.04 0.09 -0.04 3.23 2.91 1gxiE10 TRP 17 HD1 -1.23 0.04 -0.15 -0.04 7.22 5.83 1gxiE10 TRP 17 HE1 -0.39 -0.07 -0.40 -0.04 10.20 9.29 1gxiE10 TRP 17 HE3 -0.23 -0.03 0.00 -0.04 7.59 7.29 1gxiE10 TRP 17 HZ2 -0.25 0.00 0.02 -0.04 7.44 7.17 1gxiE10 TRP 17 HZ3 -0.17 -0.02 0.02 -0.04 7.13 6.93 1gxiE10 TRP 17 HH2 -0.17 -0.01 0.05 -0.04 7.19 7.02 1gxiE10 TYR 18 H 0.30 0.28 -0.40 -0.55 8.29 7.93 1gxiE10 TYR 18 HA 0.26 0.08 0.51 -0.75 4.56 4.65 1gxiE10 TYR 18 HB2 0.18 -0.18 -0.47 -0.04 3.06 2.55 1gxiE10 TYR 18 HB3 0.11 -0.03 -0.47 -0.04 2.98 2.56 1gxiE10 TYR 18 HD2 0.10 0.06 -0.20 -0.04 7.15 7.07 1gxiE10 TYR 18 HE2 0.06 0.05 -0.09 -0.04 6.85 6.83 1gxiE10 GLY 19 H 0.47 0.36 0.15 -0.55 8.43 8.86 1gxiE10 GLY 19 HA2 0.00 0.12 0.64 -0.51 4.01 4.26 1gxiE10 GLY 19 HA3 0.11 0.04 0.31 -0.51 4.01 3.96 1gxiE10 ASP 20 H 0.21 0.43 0.25 -0.55 8.40 8.74 1gxiE10 ASP 20 HA 0.10 0.09 0.52 -0.75 4.63 4.58 1gxiE10 ASP 20 HB2 0.23 0.14 -0.46 -0.04 2.71 2.58 1gxiE10 ASP 20 HB3 0.35 -0.00 -0.25 -0.04 2.70 2.76 1gxiE10 VAL 21 H 0.03 0.16 0.15 -0.55 8.24 8.04 1gxiE10 VAL 21 HA -0.06 0.09 0.87 -0.75 4.13 4.27 1gxiE10 VAL 21 HB -0.01 -0.00 -0.05 -0.04 2.12 2.02 1gxiE10 VAL 21 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.77 1gxiE10 VAL 21 HG23 -0.06 -0.02 -0.25 -0.04 0.95 0.59 1gxiE10 GLY 22 H -0.18 0.40 0.23 -0.55 8.43 8.34 1gxiE10 GLY 22 HA2 -0.57 0.27 0.46 -0.51 4.01 3.66 1gxiE10 GLY 22 HA3 -0.26 0.00 0.28 -0.51 4.01 3.52 1gxiE10 THR 23 H -0.23 0.19 0.22 -0.55 8.28 7.91 1gxiE10 THR 23 HA -0.12 0.35 0.78 -0.75 4.39 4.65 1gxiE10 THR 23 HB -0.09 -0.02 0.19 -0.04 4.32 4.36 1gxiE10 THR 23 HG23 -0.06 0.02 -0.25 -0.04 1.22 0.88 1gxiE10 VAL 24 H -0.11 0.56 0.35 -0.55 8.24 8.49 1gxiE10 VAL 24 HA -0.10 0.16 0.43 -0.75 4.13 3.87 1gxiE10 VAL 24 HB -0.13 0.03 0.08 -0.04 2.12 2.07 1gxiE10 VAL 24 HG13 -0.07 0.08 0.38 -0.04 0.97 1.32 1gxiE10 VAL 24 HG23 -0.05 -0.04 0.06 -0.04 0.95 0.88 1gxiE10 ALA 25 H -0.06 0.83 0.46 -0.55 8.40 9.09 1gxiE10 ALA 25 HA -0.03 0.07 0.75 -0.75 4.34 4.38 1gxiE10 ALA 25 HB3 -0.03 0.02 0.16 -0.04 1.41 1.52 1gxiE10 SER 26 H -0.03 0.33 -0.43 -0.55 8.46 7.78 1gxiE10 SER 26 HA 0.00 0.10 0.55 -0.75 4.49 4.39 1gxiE10 SER 26 HB2 -0.00 0.23 -0.02 -0.04 3.95 4.12 1gxiE10 SER 26 HB3 -0.01 -0.27 0.15 -0.04 3.93 3.76 1gxiE10 VAL 27 H -0.01 0.15 0.04 -0.55 8.24 7.87 1gxiE10 VAL 27 HA -0.00 0.13 0.34 -0.75 4.13 3.85 1gxiE10 VAL 27 HB -0.01 0.00 0.04 -0.04 2.12 2.11 1gxiE10 VAL 27 HG13 -0.01 0.00 0.01 -0.04 0.97 0.93 1gxiE10 VAL 27 HG23 -0.01 0.03 0.02 -0.04 0.95 0.96 1gxiE10 GLU 28 H -0.00 0.33 0.07 -0.55 8.60 8.46 1gxiE10 GLU 28 HA -0.00 0.15 0.62 -0.75 4.29 4.30 1gxiE10 GLU 28 HB2 -0.01 0.04 -0.06 -0.04 2.09 2.02 1gxiE10 GLU 28 HB3 -0.01 0.07 -0.13 -0.04 1.99 1.88 1gxiE10 GLU 28 HG2 -0.01 -0.20 -0.68 -0.04 2.34 1.41 1gxiE10 GLU 28 HG3 -0.01 0.02 -0.22 -0.04 2.34 2.09 1gxiE10 LYS 29 H -0.00 0.19 0.18 -0.55 8.42 8.23 1gxiE10 LYS 29 HA 0.00 0.18 0.78 -0.75 4.32 4.53 1gxiE10 LYS 29 HB2 -0.00 0.06 0.10 -0.04 1.87 1.99 1gxiE10 LYS 29 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 1gxiE10 LYS 29 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.42 1gxiE10 LYS 29 HG3 -0.00 0.04 -0.11 -0.04 1.46 1.35 1gxiE10 LYS 29 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 1gxiE10 LYS 29 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.55 1gxiE10 LYS 29 HE2 -0.00 0.05 0.07 -0.04 2.99 3.06 1gxiE10 LYS 29 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1gxiE10 SER 30 H 0.00 0.53 0.33 -0.55 8.46 8.77 1gxiE10 SER 30 HA 0.02 0.01 0.34 -0.75 4.49 4.10 1gxiE10 SER 30 HB2 0.01 -0.09 0.02 -0.04 3.95 3.85 1gxiE10 SER 30 HB3 0.03 0.03 0.13 -0.04 3.93 4.07 1gxiE10 GLY 31 H 0.01 0.81 0.03 -0.55 8.43 8.72 1gxiE10 GLY 31 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 1gxiE10 GLY 31 HA3 0.01 0.14 0.59 -0.51 4.01 4.24 1gxiE10 ILE 32 H 0.02 0.09 -0.66 -0.55 8.25 7.15 1gxiE10 ILE 32 HA 0.02 0.15 0.61 -0.75 4.18 4.20 1gxiE10 ILE 32 HB 0.03 0.00 0.10 -0.04 1.89 1.98 1gxiE10 ILE 32 HG12 0.01 0.08 -0.12 -0.04 1.49 1.42 1gxiE10 ILE 32 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.09 1gxiE10 ILE 32 HG23 0.01 0.03 0.05 -0.04 0.93 0.99 1gxiE10 ILE 32 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.78 1gxiE10 LEU 33 H 0.04 0.04 0.08 -0.55 8.37 7.98 1gxiE10 LEU 33 HA 0.08 0.17 0.66 -0.75 4.35 4.51 1gxiE10 LEU 33 HB2 0.04 0.01 0.07 -0.04 1.64 1.71 1gxiE10 LEU 33 HB3 0.05 -0.10 0.14 -0.04 1.64 1.70 1gxiE10 LEU 33 HG 0.29 0.01 -0.13 -0.04 1.64 1.77 1gxiE10 LEU 33 HD13 0.06 0.02 -0.00 -0.04 0.93 0.96 1gxiE10 LEU 33 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1gxiE10 TYR 34 H 0.18 0.01 0.08 -0.55 8.29 8.01 1gxiE10 TYR 34 HA 0.00 0.20 0.69 -0.75 4.56 4.69 1gxiE10 TYR 34 HB2 -0.01 -0.08 -0.02 -0.04 3.06 2.90 1gxiE10 TYR 34 HB3 0.01 0.21 -0.07 -0.04 2.98 3.08 1gxiE10 TYR 34 HD2 -0.01 -0.09 -0.44 -0.04 7.15 6.57 1gxiE10 TYR 34 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.72 1gxiE10 PRO 35 HA 0.03 0.18 0.34 -0.51 4.44 4.48 1gxiE10 PRO 35 HB2 -0.00 -0.03 -0.01 -0.04 2.28 2.19 1gxiE10 PRO 35 HB3 -0.01 0.12 0.06 -0.04 2.02 2.15 1gxiE10 PRO 35 HG2 0.01 -0.17 0.27 -0.04 2.03 2.10 1gxiE10 PRO 35 HG3 -0.06 0.05 0.16 -0.04 2.03 2.13 1gxiE10 PRO 35 HD2 -0.04 0.18 0.33 -0.04 3.68 4.11 1gxiE10 PRO 35 HD3 -0.11 0.22 0.24 -0.04 3.65 3.96 1gxiE10 VAL 36 H 0.09 0.32 0.10 -0.55 8.24 8.21 1gxiE10 VAL 36 HA 0.02 -0.02 0.40 -0.75 4.13 3.78 1gxiE10 VAL 36 HB 0.16 -0.00 -0.16 -0.04 2.12 2.08 1gxiE10 VAL 36 HG13 -0.08 0.00 -0.21 -0.04 0.97 0.64 1gxiE10 VAL 36 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 1gxiE10 ILE 37 H 0.00 0.09 0.04 -0.55 8.25 7.83 1gxiE10 ILE 37 HA 0.04 0.37 0.81 -0.75 4.18 4.64 1gxiE10 ILE 37 HB -0.01 0.02 -0.22 -0.04 1.89 1.64 1gxiE10 ILE 37 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.31 1gxiE10 ILE 37 HG13 0.02 0.02 -0.25 -0.04 1.21 0.96 1gxiE10 ILE 37 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1gxiE10 ILE 37 HD13 0.00 0.02 0.10 -0.04 0.88 0.96 1gxiE10 VAL 38 H 0.07 0.54 0.16 -0.55 8.24 8.46 1gxiE10 VAL 38 HA -0.15 0.21 0.62 -0.75 4.13 4.05 1gxiE10 VAL 38 HB 0.01 0.03 -0.09 -0.04 2.12 2.02 1gxiE10 VAL 38 HG13 -0.81 0.03 -0.35 -0.04 0.97 -0.21 1gxiE10 VAL 38 HG23 -0.32 -0.05 -0.39 -0.04 0.95 0.15 1gxiE10 ARG 39 H -0.23 0.36 0.27 -0.55 8.46 8.31 1gxiE10 ARG 39 HA -0.08 0.42 0.54 -0.75 4.34 4.47 1gxiE10 ARG 39 HB2 -0.12 0.10 0.31 -0.04 1.90 2.15 1gxiE10 ARG 39 HB3 -0.20 -0.31 0.15 -0.04 1.80 1.39 1gxiE10 ARG 39 HG2 -0.02 0.02 0.03 -0.04 1.67 1.65 1gxiE10 ARG 39 HG3 -0.02 0.20 0.19 -0.04 1.67 2.00 1gxiE10 ARG 39 HD2 -0.05 -0.08 -0.01 -0.04 3.22 3.04 1gxiE10 ARG 39 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 1gxiE10 PHE 40 H 0.07 0.46 0.20 -0.55 8.34 8.52 1gxiE10 PHE 40 HA 0.07 0.11 0.48 -0.75 4.62 4.52 1gxiE10 PHE 40 HB2 0.23 0.04 -0.29 -0.04 3.15 3.09 1gxiE10 PHE 40 HB3 0.25 -0.26 0.04 -0.04 3.06 3.05 1gxiE10 PHE 40 HD2 -0.04 -0.02 -0.25 -0.04 7.28 6.94 1gxiE10 PHE 40 HE2 0.01 -0.04 -0.26 -0.04 7.38 7.05 1gxiE10 PHE 40 HZ -0.02 -0.07 -0.17 -0.04 7.32 7.02 1gxiE10 ASP 41 H 0.31 0.08 0.18 -0.55 8.40 8.42 1gxiE10 ASP 41 HA 0.23 0.15 0.71 -0.75 4.63 4.98 1gxiE10 ASP 41 HB2 0.15 0.01 0.03 -0.04 2.71 2.86 1gxiE10 ASP 41 HB3 0.18 0.03 0.07 -0.04 2.70 2.94 1gxiE10 ARG 42 H 0.34 -0.02 0.09 -0.55 8.46 8.32 1gxiE10 ARG 42 HA 0.13 0.12 0.43 -0.75 4.34 4.27 1gxiE10 ARG 42 HB2 0.27 0.00 0.18 -0.04 1.90 2.31 1gxiE10 ARG 42 HB3 0.16 0.10 0.27 -0.04 1.80 2.29 1gxiE10 ARG 42 HG2 0.17 0.00 0.06 -0.04 1.67 1.85 1gxiE10 ARG 42 HG3 0.25 -0.16 0.08 -0.04 1.67 1.80 1gxiE10 ARG 42 HD2 0.29 -0.08 -0.05 -0.04 3.22 3.34 1gxiE10 ARG 42 HD3 0.16 0.11 0.05 -0.04 3.22 3.49 1gxiE10 VAL 43 H -0.25 0.41 -0.42 -0.55 8.24 7.44 1gxiE10 VAL 43 HA -0.42 0.16 0.60 -0.75 4.13 3.72 1gxiE10 VAL 43 HB -0.12 -0.12 0.03 -0.04 2.12 1.87 1gxiE10 VAL 43 HG13 0.23 0.01 -0.43 -0.04 0.97 0.74 1gxiE10 VAL 43 HG23 -1.04 0.03 -0.26 -0.04 0.95 -0.36 1gxiE10 ASN 44 H -0.33 0.21 0.11 -0.55 8.53 7.97 1gxiE10 ASN 44 HA -0.07 0.19 0.50 -0.75 4.76 4.62 1gxiE10 ASN 44 HB2 -0.37 0.01 0.12 -0.04 2.88 2.61 1gxiE10 ASN 44 HB3 -0.11 0.19 0.23 -0.04 2.79 3.05 1gxiE10 ASN 44 HD21 0.00 -0.09 0.09 -0.04 7.03 6.99 1gxiE10 ASN 44 HD22 0.03 0.03 -0.00 -0.04 7.74 7.75 1gxiE10 TYR 45 H -0.03 0.70 -0.19 -0.55 8.29 8.23 1gxiE10 TYR 45 HA 0.04 -0.05 0.46 -0.75 4.56 4.26 1gxiE10 TYR 45 HB2 0.06 0.10 0.18 -0.04 3.06 3.36 1gxiE10 TYR 45 HB3 0.05 0.04 0.21 -0.04 2.98 3.23 1gxiE10 TYR 45 HD2 0.05 0.02 0.07 -0.04 7.15 7.25 1gxiE10 TYR 45 HE2 0.06 0.02 0.01 -0.04 6.85 6.90 1gxiE10 ASN 46 H 0.13 0.51 0.22 -0.55 8.53 8.84 1gxiE10 ASN 46 HA 0.11 0.19 0.63 -0.75 4.76 4.94 1gxiE10 ASN 46 HB2 0.06 -0.01 0.10 -0.04 2.88 2.99 1gxiE10 ASN 46 HB3 0.06 0.00 0.15 -0.04 2.79 2.97 1gxiE10 ASN 46 HD21 0.10 0.07 -0.65 -0.04 7.03 6.51 1gxiE10 ASN 46 HD22 0.07 0.02 -0.17 -0.04 7.74 7.62 1gxiE10 GLY 47 H 0.15 0.23 -0.35 -0.55 8.43 7.91 1gxiE10 GLY 47 HA2 0.10 -0.04 0.12 -0.51 4.01 3.67 1gxiE10 GLY 47 HA3 0.11 0.12 0.72 -0.51 4.01 4.45 1gxiE10 PHE 48 H 0.20 0.24 0.09 -0.55 8.34 8.32 1gxiE10 PHE 48 HA -0.00 0.25 0.59 -0.75 4.62 4.71 1gxiE10 PHE 48 HB2 0.01 0.02 0.00 -0.04 3.15 3.15 1gxiE10 PHE 48 HB3 0.01 0.01 0.04 -0.04 3.06 3.07 1gxiE10 PHE 48 HD2 0.00 0.00 -0.02 -0.04 7.28 7.23 1gxiE10 PHE 48 HE2 -0.00 0.00 0.01 -0.04 7.38 7.35 1gxiE10 PHE 48 HZ -0.00 -0.00 0.01 -0.04 7.32 7.28 1gxiE10 SER 49 H 0.04 -0.11 -0.51 -0.55 8.46 7.34 1gxiE10 SER 49 HA -0.06 0.19 0.61 -0.75 4.49 4.47 1gxiE10 SER 49 HB2 0.01 0.07 -0.05 -0.04 3.95 3.94 1gxiE10 SER 49 HB3 0.03 0.07 -0.01 -0.04 3.93 3.97 1gxiE10 GLY 50 H 0.01 -0.11 -0.28 -0.55 8.43 7.50 1gxiE10 GLY 50 HA2 -0.06 0.11 0.48 -0.51 4.01 4.03 1gxiE10 GLY 50 HA3 -0.11 0.17 0.24 -0.51 4.01 3.80 1gxiE10 SER 51 H 0.05 0.24 0.01 -0.55 8.46 8.22 1gxiE10 SER 51 HA 0.23 0.05 0.74 -0.75 4.49 4.76 1gxiE10 SER 51 HB2 0.09 -0.01 0.17 -0.04 3.95 4.16 1gxiE10 SER 51 HB3 0.11 0.09 0.04 -0.04 3.93 4.13 1gxiE10 ALA 52 H 0.13 0.14 0.10 -0.55 8.40 8.23 1gxiE10 ALA 52 HA 0.06 0.22 0.78 -0.75 4.34 4.64 1gxiE10 ALA 52 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.40 1gxiE10 SER 53 H 0.08 0.06 0.12 -0.55 8.46 8.18 1gxiE10 SER 53 HA 0.03 0.21 0.74 -0.75 4.49 4.71 1gxiE10 SER 53 HB2 -0.00 -0.01 0.23 -0.04 3.95 4.12 1gxiE10 SER 53 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 1gxiE10 GLY 54 H 0.08 0.02 -0.29 -0.55 8.43 7.69 1gxiE10 GLY 54 HA2 -0.02 0.02 0.13 -0.51 4.01 3.63 1gxiE10 GLY 54 HA3 -0.08 0.02 0.67 -0.51 4.01 4.11 1gxiE10 VAL 55 H 0.07 0.25 0.03 -0.55 8.24 8.03 1gxiE10 VAL 55 HA 0.06 0.08 0.62 -0.75 4.13 4.13 1gxiE10 VAL 55 HB 0.03 0.06 0.06 -0.04 2.12 2.23 1gxiE10 VAL 55 HG13 0.05 0.01 -0.13 -0.04 0.97 0.85 1gxiE10 VAL 55 HG23 0.12 0.04 0.14 -0.04 0.95 1.21 1gxiE10 ASN 56 H 0.06 0.19 0.09 -0.55 8.53 8.33 1gxiE10 ASN 56 HA 0.11 0.12 0.34 -0.75 4.76 4.58 1gxiE10 ASN 56 HB2 0.07 -0.01 0.13 -0.04 2.88 3.03 1gxiE10 ASN 56 HB3 0.10 0.06 0.23 -0.04 2.79 3.14 1gxiE10 ASN 56 HD21 0.12 -0.02 0.05 -0.04 7.03 7.14 1gxiE10 ASN 56 HD22 0.25 -0.01 -0.02 -0.04 7.74 7.92 1gxiE10 THR 57 H 0.01 0.36 -0.83 -0.55 8.28 7.28 1gxiE10 THR 57 HA -0.02 0.25 0.27 -0.75 4.39 4.13 1gxiE10 THR 57 HB -0.02 -0.01 -0.15 -0.04 4.32 4.09 1gxiE10 THR 57 HG23 -0.01 0.02 -0.21 -0.04 1.22 0.98 1gxiE10 ASN 58 H -0.05 0.26 0.22 -0.55 8.53 8.42 1gxiE10 ASN 58 HA -0.19 0.06 0.29 -0.75 4.76 4.17 1gxiE10 ASN 58 HB2 -0.60 -0.08 0.17 -0.04 2.88 2.33 1gxiE10 ASN 58 HB3 -0.94 0.17 0.08 -0.04 2.79 2.06 1gxiE10 ASN 58 HD21 -0.50 -0.01 -0.21 -0.04 7.03 6.27 1gxiE10 ASN 58 HD22 -0.49 0.04 -0.37 -0.04 7.74 6.88 1gxiE10 ASN 59 H -0.19 0.16 0.12 -0.55 8.53 8.07 1gxiE10 ASN 59 HA 0.04 0.24 0.67 -0.75 4.76 4.96 1gxiE10 ASN 59 HB2 -0.07 -0.01 0.03 -0.04 2.88 2.79 1gxiE10 ASN 59 HB3 -0.14 0.00 0.14 -0.04 2.79 2.75 1gxiE10 ASN 59 HD21 0.05 0.07 -0.23 -0.04 7.03 6.88 1gxiE10 ASN 59 HD22 0.08 0.14 -0.11 -0.04 7.74 7.81 1gxiE10 PHE 60 H 0.25 0.79 0.32 -0.55 8.34 9.15 1gxiE10 PHE 60 HA 0.09 0.13 0.74 -0.75 4.62 4.83 1gxiE10 PHE 60 HB2 0.01 0.12 -0.00 -0.04 3.15 3.24 1gxiE10 PHE 60 HB3 0.03 -0.07 -0.22 -0.04 3.06 2.76 1gxiE10 PHE 60 HD2 0.01 0.00 -0.20 -0.04 7.28 7.05 1gxiE10 PHE 60 HE2 0.10 -0.01 -0.12 -0.04 7.38 7.31 1gxiE10 PHE 60 HZ 0.22 0.28 0.00 -0.04 7.32 7.78 1gxiE10 ALA 61 H 0.30 0.22 0.11 -0.55 8.40 8.48 1gxiE10 ALA 61 HA 0.01 0.12 0.87 -0.75 4.34 4.59 1gxiE10 ALA 61 HB3 -0.01 0.05 0.08 -0.04 1.41 1.48 1gxiE10 GLU 62 H 0.01 0.19 0.12 -0.55 8.60 8.37 1gxiE10 GLU 62 HA 0.00 0.02 0.28 -0.75 4.29 3.84 1gxiE10 GLU 62 HB2 -0.03 0.03 0.08 -0.04 2.09 2.13 1gxiE10 GLU 62 HB3 -0.02 0.15 0.09 -0.04 1.99 2.16 1gxiE10 GLU 62 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 1gxiE10 GLU 62 HG3 -0.01 -0.08 0.13 -0.04 2.34 2.34 1gxiE10 ASN 63 H 0.00 0.09 -0.46 -0.55 8.53 7.61 1gxiE10 ASN 63 HA -0.00 0.10 0.48 -0.75 4.76 4.59 1gxiE10 ASN 63 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.88 1gxiE10 ASN 63 HB3 0.01 -0.01 0.10 -0.04 2.79 2.86 1gxiE10 ASN 63 HD21 0.02 0.02 -0.37 -0.04 7.03 6.66 1gxiE10 ASN 63 HD22 0.01 0.02 -0.09 -0.04 7.74 7.63 1gxiE10 GLU 64 H 0.06 0.45 0.12 -0.55 8.60 8.68 1gxiE10 GLU 64 HA 0.01 0.24 0.60 -0.75 4.29 4.39 1gxiE10 GLU 64 HB2 0.01 0.11 -0.20 -0.04 2.09 1.96 1gxiE10 GLU 64 HB3 0.02 0.04 0.02 -0.04 1.99 2.04 1gxiE10 GLU 64 HG2 0.31 -0.04 -0.13 -0.04 2.34 2.44 1gxiE10 GLU 64 HG3 0.21 -0.10 -0.07 -0.04 2.34 2.34 1gxiE10 LEU 65 H 0.01 0.24 -0.64 -0.55 8.37 7.43 1gxiE10 LEU 65 HA -0.05 0.17 0.54 -0.75 4.35 4.25 1gxiE10 LEU 65 HB2 -0.03 0.11 -0.03 -0.04 1.64 1.65 1gxiE10 LEU 65 HB3 -0.08 -0.06 -0.23 -0.04 1.64 1.23 1gxiE10 LEU 65 HG -0.05 -0.09 -0.26 -0.04 1.64 1.20 1gxiE10 LEU 65 HD13 -0.39 0.01 -0.30 -0.04 0.93 0.21 1gxiE10 LEU 65 HD23 0.12 -0.01 -0.50 -0.04 0.89 0.46 1gxiE10 GLU 66 H -0.02 0.45 0.15 -0.55 8.60 8.63 1gxiE10 GLU 66 HA -0.02 0.17 0.90 -0.75 4.29 4.59 1gxiE10 GLU 66 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 1gxiE10 GLU 66 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 1gxiE10 GLU 66 HG2 0.01 -0.01 -0.16 -0.04 2.34 2.14 1gxiE10 GLU 66 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.29 1gxiE10 LEU 67 H -0.02 0.20 0.11 -0.55 8.37 8.11 1gxiE10 LEU 67 HA -0.04 -0.11 0.34 -0.75 4.35 3.80 1gxiE10 LEU 67 HB2 -0.02 0.08 0.11 -0.04 1.64 1.76 1gxiE10 LEU 67 HB3 -0.02 0.06 0.00 -0.04 1.64 1.65 1gxiE10 LEU 67 HG -0.03 -0.14 -0.03 -0.04 1.64 1.39 1gxiE10 LEU 67 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 1gxiE10 LEU 67 HD23 -0.02 0.01 -0.40 -0.04 0.89 0.44 1gxiE10 VAL 68 H -0.03 -0.09 0.14 -0.55 8.24 7.71 1gxiE10 VAL 68 HA -0.02 0.13 0.64 -0.75 4.13 4.13 1gxiE10 VAL 68 HB -0.03 0.02 0.11 -0.04 2.12 2.18 1gxiE10 VAL 68 HG13 -0.01 -0.01 0.08 -0.04 0.97 0.98 1gxiE10 VAL 68 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.80 1gxiE10 GLN 69 H -0.03 -0.02 0.17 -0.55 8.47 8.04 1gxiE10 GLN 69 HA -0.02 0.24 0.91 -0.75 4.36 4.73 1gxiE10 GLN 69 HB2 -0.03 0.10 0.11 -0.04 2.15 2.28 1gxiE10 GLN 69 HB3 -0.04 -0.24 0.36 -0.04 2.02 2.07 1gxiE10 GLN 69 HG2 -0.02 -0.03 -0.21 -0.04 2.40 2.09 1gxiE10 GLN 69 HG3 -0.02 0.06 -0.01 -0.04 2.39 2.38 1gxiE10 GLN 69 HE21 -0.03 0.54 0.24 -0.04 6.97 7.68 1gxiE10 GLN 69 HE22 -0.03 -0.04 0.00 -0.04 7.69 7.58 1gxiE10 ALA 70 H -0.02 0.30 -0.01 -0.55 8.40 8.13 1gxiE10 ALA 70 HA -0.02 0.07 0.30 -0.75 4.34 3.94 1gxiE10 ALA 70 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 1gxiE10 ALA 71 H -0.02 0.60 0.13 -0.55 8.40 8.56 1gxiE10 ALA 71 HA -0.02 0.12 0.37 -0.75 4.34 4.05 1gxiE10 ALA 71 HB3 -0.02 0.03 -0.23 -0.04 1.41 1.14 1gxiE10 ALA 72 H -0.01 0.49 -0.10 -0.55 8.40 8.24 1gxiE10 ALA 72 HA -0.01 0.06 0.24 -0.75 4.34 3.87 1gxiE10 ALA 72 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1gxiE10 LYS 73 H -0.01 0.84 0.09 -0.55 8.42 8.78 1gxiE10 LYS 73 HA -0.01 0.16 0.50 -0.75 4.32 4.22 1gxiE10 LYS 73 HB2 -0.01 -0.03 -0.13 -0.04 1.87 1.65 1gxiE10 LYS 73 HB3 -0.02 0.17 0.05 -0.04 1.79 1.96 1gxiE10 LYS 73 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1gxiE10 LYS 73 HG3 -0.01 -0.02 0.10 -0.04 1.46 1.49 1gxiE10 LYS 73 HD2 -0.01 0.01 0.08 -0.04 1.69 1.72 1gxiE10 LYS 73 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1gxiE10 LYS 73 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1gxiE10 LYS 73 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95