============================================================================= 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 6.019 -5.852 -10.600 -99.200 -91.000 TRP 17 1.040 2.932 -3.634 -6.124 -99.200 -91.000 TRP6 17 1.020 0.892 -4.565 -5.394 -99.200 -91.000 TYR 18 0.840 12.136 -5.447 -0.164 -99.200 -91.000 TYR 34 0.840 -3.572 -9.277 5.827 -99.200 -91.000 PHE 40 1.000 0.816 -1.152 -3.233 -99.200 -91.000 TYR 45 0.840 -1.260 -0.555 -14.903 -99.200 -91.000 PHE 48 1.000 -6.343 -9.262 -24.192 -99.200 -91.000 PHE 60 1.000 1.418 -4.012 1.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxiE8 ALA 1 HA 0.02 -0.16 0.21 -0.75 4.34 3.65 1gxiE8 ALA 1 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1gxiE8 LEU 2 H 0.02 -0.00 0.02 -0.55 8.37 7.86 1gxiE8 LEU 2 HA 0.01 0.21 0.69 -0.75 4.35 4.50 1gxiE8 LEU 2 HB2 0.02 -0.13 0.20 -0.04 1.64 1.68 1gxiE8 LEU 2 HB3 0.02 0.10 0.02 -0.04 1.64 1.74 1gxiE8 LEU 2 HG 0.03 0.03 0.04 -0.04 1.64 1.70 1gxiE8 LEU 2 HD13 0.03 0.04 -0.00 -0.04 0.93 0.96 1gxiE8 LEU 2 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1gxiE8 ASN 3 H 0.01 0.10 0.20 -0.55 8.53 8.29 1gxiE8 ASN 3 HA 0.01 0.21 0.64 -0.75 4.76 4.86 1gxiE8 ASN 3 HB2 0.00 0.16 0.04 -0.04 2.88 3.04 1gxiE8 ASN 3 HB3 0.00 0.20 0.03 -0.04 2.79 2.98 1gxiE8 ASN 3 HD21 0.01 0.13 -0.37 -0.04 7.03 6.75 1gxiE8 ASN 3 HD22 0.00 0.38 0.07 -0.04 7.74 8.16 1gxiE8 ARG 4 H 0.00 0.34 0.19 -0.55 8.46 8.43 1gxiE8 ARG 4 HA -0.00 0.14 1.03 -0.75 4.34 4.75 1gxiE8 ARG 4 HB2 -0.00 0.03 0.13 -0.04 1.90 2.02 1gxiE8 ARG 4 HB3 0.00 -0.08 0.16 -0.04 1.80 1.84 1gxiE8 ARG 4 HG2 -0.00 0.02 0.24 -0.04 1.67 1.90 1gxiE8 ARG 4 HG3 -0.00 0.07 0.12 -0.04 1.67 1.81 1gxiE8 ARG 4 HD2 0.00 -0.01 0.11 -0.04 3.22 3.28 1gxiE8 ARG 4 HD3 0.00 -0.01 0.15 -0.04 3.22 3.33 1gxiE8 GLY 5 H -0.01 0.25 0.24 -0.55 8.43 8.36 1gxiE8 GLY 5 HA2 -0.02 0.19 0.76 -0.51 4.01 4.44 1gxiE8 GLY 5 HA3 -0.02 0.02 0.24 -0.51 4.01 3.74 1gxiE8 ASP 6 H -0.01 0.07 -0.04 -0.55 8.40 7.88 1gxiE8 ASP 6 HA -0.01 0.02 0.31 -0.75 4.63 4.20 1gxiE8 ASP 6 HB2 -0.00 -0.01 -0.00 -0.04 2.71 2.65 1gxiE8 ASP 6 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 1gxiE8 LYS 7 H -0.01 0.09 0.11 -0.55 8.42 8.06 1gxiE8 LYS 7 HA -0.03 0.39 0.76 -0.75 4.32 4.69 1gxiE8 LYS 7 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.93 1gxiE8 LYS 7 HB3 -0.01 0.04 0.11 -0.04 1.79 1.89 1gxiE8 LYS 7 HG2 -0.03 0.04 -0.04 -0.04 1.46 1.39 1gxiE8 LYS 7 HG3 -0.04 -0.02 -0.12 -0.04 1.46 1.23 1gxiE8 LYS 7 HD2 -0.04 -0.01 -0.37 -0.04 1.69 1.23 1gxiE8 LYS 7 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 1gxiE8 LYS 7 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.87 1gxiE8 LYS 7 HE3 -0.06 -0.08 -0.13 -0.04 2.99 2.68 1gxiE8 VAL 8 H -0.00 0.43 0.14 -0.55 8.24 8.25 1gxiE8 VAL 8 HA 0.02 0.07 0.89 -0.75 4.13 4.36 1gxiE8 VAL 8 HB 0.04 0.07 -0.13 -0.04 2.12 2.06 1gxiE8 VAL 8 HG13 0.02 -0.04 -0.07 -0.04 0.97 0.84 1gxiE8 VAL 8 HG23 0.05 0.01 -0.02 -0.04 0.95 0.94 1gxiE8 ARG 9 H 0.03 0.82 0.37 -0.55 8.46 9.14 1gxiE8 ARG 9 HA 0.06 0.24 1.06 -0.75 4.34 4.95 1gxiE8 ARG 9 HB2 0.03 -0.05 -0.02 -0.04 1.90 1.81 1gxiE8 ARG 9 HB3 0.03 -0.01 0.12 -0.04 1.80 1.90 1gxiE8 ARG 9 HG2 0.06 -0.02 -0.37 -0.04 1.67 1.30 1gxiE8 ARG 9 HG3 0.06 0.21 -0.19 -0.04 1.67 1.70 1gxiE8 ARG 9 HD2 0.03 -0.03 -0.13 -0.04 3.22 3.04 1gxiE8 ARG 9 HD3 0.03 -0.03 -0.10 -0.04 3.22 3.08 1gxiE8 ILE 10 H 0.14 0.43 0.23 -0.55 8.25 8.49 1gxiE8 ILE 10 HA -0.02 0.06 0.64 -0.75 4.18 4.10 1gxiE8 ILE 10 HB 0.23 0.05 0.20 -0.04 1.89 2.32 1gxiE8 ILE 10 HG12 0.33 0.06 0.01 -0.04 1.49 1.85 1gxiE8 ILE 10 HG13 0.73 -0.00 -0.03 -0.04 1.21 1.87 1gxiE8 ILE 10 HG23 -0.35 -0.04 -0.04 -0.04 0.93 0.46 1gxiE8 ILE 10 HD13 0.39 -0.00 -0.17 -0.04 0.88 1.05 1gxiE8 LYS 11 H -0.05 0.77 0.11 -0.55 8.42 8.69 1gxiE8 LYS 11 HA 0.19 0.09 0.70 -0.75 4.32 4.55 1gxiE8 LYS 11 HB2 0.01 0.00 -0.14 -0.04 1.87 1.70 1gxiE8 LYS 11 HB3 0.04 0.01 0.12 -0.04 1.79 1.93 1gxiE8 LYS 11 HG2 0.10 0.02 -0.15 -0.04 1.46 1.38 1gxiE8 LYS 11 HG3 0.05 0.08 -0.34 -0.04 1.46 1.21 1gxiE8 LYS 11 HD2 0.04 -0.03 -0.09 -0.04 1.69 1.57 1gxiE8 LYS 11 HD3 0.03 0.03 -0.12 -0.04 1.68 1.58 1gxiE8 LYS 11 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1gxiE8 LYS 11 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 1gxiE8 ARG 12 H -0.07 0.02 -0.15 -0.55 8.46 7.70 1gxiE8 ARG 12 HA -0.20 0.19 0.78 -0.75 4.34 4.35 1gxiE8 ARG 12 HB2 -0.17 -0.06 0.13 -0.04 1.90 1.76 1gxiE8 ARG 12 HB3 -0.23 0.03 0.07 -0.04 1.80 1.63 1gxiE8 ARG 12 HG2 -0.13 0.03 -0.11 -0.04 1.67 1.42 1gxiE8 ARG 12 HG3 -0.11 -0.02 -0.22 -0.04 1.67 1.28 1gxiE8 ARG 12 HD2 -0.11 0.01 -0.05 -0.04 3.22 3.03 1gxiE8 ARG 12 HD3 0.13 -0.01 -0.14 -0.04 3.22 3.15 1gxiE8 THR 13 H -0.28 0.03 -0.02 -0.55 8.28 7.46 1gxiE8 THR 13 HA -1.48 0.15 0.41 -0.75 4.39 2.71 1gxiE8 THR 13 HB -0.20 -0.09 0.07 -0.04 4.32 4.06 1gxiE8 THR 13 HG23 -0.05 0.00 -0.02 -0.04 1.22 1.11 1gxiE8 GLU 14 H -0.13 0.12 0.11 -0.55 8.60 8.16 1gxiE8 GLU 14 HA -0.03 0.15 0.45 -0.75 4.29 4.10 1gxiE8 GLU 14 HB2 -0.05 -0.02 0.22 -0.04 2.09 2.20 1gxiE8 GLU 14 HB3 -0.04 0.05 0.15 -0.04 1.99 2.11 1gxiE8 GLU 14 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 1gxiE8 GLU 14 HG3 -0.04 0.05 0.01 -0.04 2.34 2.32 1gxiE8 SER 15 H 0.03 0.72 0.22 -0.55 8.46 8.89 1gxiE8 SER 15 HA -0.08 0.10 0.50 -0.75 4.49 4.25 1gxiE8 SER 15 HB2 -0.01 0.15 -0.24 -0.04 3.95 3.81 1gxiE8 SER 15 HB3 0.09 -0.02 -0.29 -0.04 3.93 3.66 1gxiE8 TYR 16 H -0.15 0.16 0.14 -0.55 8.29 7.90 1gxiE8 TYR 16 HA -0.05 0.16 0.52 -0.75 4.56 4.43 1gxiE8 TYR 16 HB2 -0.27 0.00 0.11 -0.04 3.06 2.86 1gxiE8 TYR 16 HB3 -0.65 -0.02 0.11 -0.04 2.98 2.37 1gxiE8 TYR 16 HD2 -0.14 -0.03 0.09 -0.04 7.15 7.03 1gxiE8 TYR 16 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.75 1gxiE8 TRP 17 H -0.02 -0.01 -0.12 -0.55 7.97 7.27 1gxiE8 TRP 17 HA 0.06 0.17 0.45 -0.75 4.62 4.54 1gxiE8 TRP 17 HB2 -0.12 -0.02 -0.02 -0.04 3.23 3.03 1gxiE8 TRP 17 HB3 0.00 0.01 0.07 -0.04 3.23 3.28 1gxiE8 TRP 17 HD1 -0.17 0.07 -0.16 -0.04 7.22 6.93 1gxiE8 TRP 17 HE1 -0.28 0.20 -0.38 -0.04 10.20 9.70 1gxiE8 TRP 17 HE3 -0.82 -0.01 -0.11 -0.04 7.59 6.61 1gxiE8 TRP 17 HZ2 -0.11 0.04 -0.01 -0.04 7.44 7.31 1gxiE8 TRP 17 HZ3 -0.59 0.01 -0.14 -0.04 7.13 6.38 1gxiE8 TRP 17 HH2 -0.18 -0.11 -0.06 -0.04 7.19 6.79 1gxiE8 TYR 18 H 0.29 0.23 -0.73 -0.55 8.29 7.53 1gxiE8 TYR 18 HA 0.09 -0.07 0.47 -0.75 4.56 4.30 1gxiE8 TYR 18 HB2 0.05 -0.14 -0.11 -0.04 3.06 2.82 1gxiE8 TYR 18 HB3 0.06 0.15 0.09 -0.04 2.98 3.23 1gxiE8 TYR 18 HD2 0.02 0.01 0.03 -0.04 7.15 7.17 1gxiE8 TYR 18 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.77 1gxiE8 GLY 19 H 0.28 0.28 0.26 -0.55 8.43 8.71 1gxiE8 GLY 19 HA2 -0.06 0.06 0.57 -0.51 4.01 4.08 1gxiE8 GLY 19 HA3 0.07 0.11 0.34 -0.51 4.01 4.02 1gxiE8 ASP 20 H 0.20 0.18 0.18 -0.55 8.40 8.41 1gxiE8 ASP 20 HA 0.10 0.18 0.82 -0.75 4.63 4.97 1gxiE8 ASP 20 HB2 0.26 0.01 -0.09 -0.04 2.71 2.85 1gxiE8 ASP 20 HB3 0.34 -0.02 0.05 -0.04 2.70 3.04 1gxiE8 VAL 21 H 0.03 0.23 0.25 -0.55 8.24 8.20 1gxiE8 VAL 21 HA 0.03 0.24 0.87 -0.75 4.13 4.52 1gxiE8 VAL 21 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 1gxiE8 VAL 21 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.74 1gxiE8 VAL 21 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1gxiE8 GLY 22 H -0.04 0.47 0.28 -0.55 8.43 8.60 1gxiE8 GLY 22 HA2 -0.27 0.16 0.52 -0.51 4.01 3.92 1gxiE8 GLY 22 HA3 -0.14 0.04 0.33 -0.51 4.01 3.74 1gxiE8 THR 23 H -0.18 0.17 0.22 -0.55 8.28 7.95 1gxiE8 THR 23 HA -0.07 0.38 0.63 -0.75 4.39 4.58 1gxiE8 THR 23 HB -0.11 -0.01 0.13 -0.04 4.32 4.29 1gxiE8 THR 23 HG23 -0.05 0.03 -0.24 -0.04 1.22 0.92 1gxiE8 VAL 24 H -0.04 0.48 0.29 -0.55 8.24 8.43 1gxiE8 VAL 24 HA -0.02 0.16 0.29 -0.75 4.13 3.80 1gxiE8 VAL 24 HB 0.02 0.03 0.06 -0.04 2.12 2.20 1gxiE8 VAL 24 HG13 0.00 0.04 0.37 -0.04 0.97 1.34 1gxiE8 VAL 24 HG23 0.03 -0.06 0.03 -0.04 0.95 0.91 1gxiE8 ALA 25 H -0.05 0.93 0.37 -0.55 8.40 9.10 1gxiE8 ALA 25 HA -0.03 0.05 0.55 -0.75 4.34 4.16 1gxiE8 ALA 25 HB3 -0.05 0.03 0.16 -0.04 1.41 1.51 1gxiE8 SER 26 H -0.00 0.36 -0.51 -0.55 8.46 7.77 1gxiE8 SER 26 HA 0.02 0.15 0.58 -0.75 4.49 4.49 1gxiE8 SER 26 HB2 0.02 0.01 0.11 -0.04 3.95 4.04 1gxiE8 SER 26 HB3 0.03 0.09 -0.02 -0.04 3.93 3.99 1gxiE8 VAL 27 H 0.01 0.17 0.06 -0.55 8.24 7.92 1gxiE8 VAL 27 HA 0.01 0.08 0.29 -0.75 4.13 3.75 1gxiE8 VAL 27 HB 0.00 0.03 0.21 -0.04 2.12 2.32 1gxiE8 VAL 27 HG13 0.01 0.03 -0.00 -0.04 0.97 0.96 1gxiE8 VAL 27 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1gxiE8 GLU 28 H 0.01 0.55 0.35 -0.55 8.60 8.96 1gxiE8 GLU 28 HA 0.00 0.13 0.60 -0.75 4.29 4.27 1gxiE8 GLU 28 HB2 -0.00 0.04 -0.04 -0.04 2.09 2.05 1gxiE8 GLU 28 HB3 -0.00 0.07 -0.12 -0.04 1.99 1.89 1gxiE8 GLU 28 HG2 -0.00 -0.21 -0.81 -0.04 2.34 1.27 1gxiE8 GLU 28 HG3 -0.00 -0.00 -0.16 -0.04 2.34 2.14 1gxiE8 LYS 29 H 0.01 0.25 0.18 -0.55 8.42 8.30 1gxiE8 LYS 29 HA 0.01 0.17 0.75 -0.75 4.32 4.49 1gxiE8 LYS 29 HB2 0.01 0.06 0.08 -0.04 1.87 1.97 1gxiE8 LYS 29 HB3 0.01 0.00 0.14 -0.04 1.79 1.90 1gxiE8 LYS 29 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.33 1gxiE8 LYS 29 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 1gxiE8 LYS 29 HD2 0.01 0.09 -0.22 -0.04 1.69 1.52 1gxiE8 LYS 29 HD3 0.00 -0.00 -0.11 -0.04 1.68 1.52 1gxiE8 LYS 29 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1gxiE8 LYS 29 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1gxiE8 SER 30 H 0.02 0.38 0.22 -0.55 8.46 8.53 1gxiE8 SER 30 HA 0.04 0.11 0.40 -0.75 4.49 4.28 1gxiE8 SER 30 HB2 0.02 -0.07 -0.22 -0.04 3.95 3.65 1gxiE8 SER 30 HB3 0.02 -0.01 -0.13 -0.04 3.93 3.77 1gxiE8 GLY 31 H 0.02 0.08 -0.62 -0.55 8.43 7.36 1gxiE8 GLY 31 HA2 0.01 0.00 0.28 -0.51 4.01 3.80 1gxiE8 GLY 31 HA3 0.02 0.07 0.32 -0.51 4.01 3.90 1gxiE8 ILE 32 H 0.03 0.61 -0.30 -0.55 8.25 8.05 1gxiE8 ILE 32 HA 0.03 0.12 0.61 -0.75 4.18 4.18 1gxiE8 ILE 32 HB 0.08 -0.03 0.05 -0.04 1.89 1.94 1gxiE8 ILE 32 HG12 0.03 0.04 -0.30 -0.04 1.49 1.22 1gxiE8 ILE 32 HG13 0.04 0.14 -0.19 -0.04 1.21 1.15 1gxiE8 ILE 32 HG23 0.05 -0.00 0.09 -0.04 0.93 1.03 1gxiE8 ILE 32 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.85 1gxiE8 LEU 33 H 0.06 0.12 0.11 -0.55 8.37 8.11 1gxiE8 LEU 33 HA -0.03 0.08 0.38 -0.75 4.35 4.02 1gxiE8 LEU 33 HB2 0.03 0.00 0.10 -0.04 1.64 1.74 1gxiE8 LEU 33 HB3 0.14 -0.01 0.08 -0.04 1.64 1.81 1gxiE8 LEU 33 HG -0.21 0.01 -0.10 -0.04 1.64 1.30 1gxiE8 LEU 33 HD13 -0.11 0.00 0.06 -0.04 0.93 0.85 1gxiE8 LEU 33 HD23 0.09 -0.00 -0.00 -0.04 0.89 0.94 1gxiE8 TYR 34 H 0.18 0.17 -0.22 -0.55 8.29 7.87 1gxiE8 TYR 34 HA 0.05 0.17 0.68 -0.75 4.56 4.71 1gxiE8 TYR 34 HB2 0.05 -0.09 -0.11 -0.04 3.06 2.87 1gxiE8 TYR 34 HB3 0.09 0.06 -0.38 -0.04 2.98 2.71 1gxiE8 TYR 34 HD2 0.07 -0.13 -0.30 -0.04 7.15 6.75 1gxiE8 TYR 34 HE2 0.05 -0.04 -0.05 -0.04 6.85 6.77 1gxiE8 PRO 35 HA 0.07 0.23 0.43 -0.51 4.44 4.67 1gxiE8 PRO 35 HB2 0.06 -0.05 -0.05 -0.04 2.28 2.20 1gxiE8 PRO 35 HB3 0.05 0.13 0.06 -0.04 2.02 2.21 1gxiE8 PRO 35 HG2 0.11 -0.15 0.22 -0.04 2.03 2.16 1gxiE8 PRO 35 HG3 0.06 0.05 0.11 -0.04 2.03 2.21 1gxiE8 PRO 35 HD2 0.17 0.20 0.29 -0.04 3.68 4.30 1gxiE8 PRO 35 HD3 0.05 0.22 0.09 -0.04 3.65 3.97 1gxiE8 VAL 36 H 0.16 0.39 0.06 -0.55 8.24 8.30 1gxiE8 VAL 36 HA 0.09 0.01 0.43 -0.75 4.13 3.90 1gxiE8 VAL 36 HB 0.22 0.02 -0.08 -0.04 2.12 2.24 1gxiE8 VAL 36 HG13 0.20 -0.00 -0.19 -0.04 0.97 0.95 1gxiE8 VAL 36 HG23 0.09 0.01 -0.06 -0.04 0.95 0.94 1gxiE8 ILE 37 H 0.04 0.14 -0.01 -0.55 8.25 7.87 1gxiE8 ILE 37 HA -0.00 0.26 0.41 -0.75 4.18 4.10 1gxiE8 ILE 37 HB -0.00 -0.04 -0.34 -0.04 1.89 1.47 1gxiE8 ILE 37 HG12 0.01 -0.04 -0.27 -0.04 1.49 1.15 1gxiE8 ILE 37 HG13 0.04 0.05 -0.34 -0.04 1.21 0.91 1gxiE8 ILE 37 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.71 1gxiE8 ILE 37 HD13 0.01 0.03 -0.04 -0.04 0.88 0.84 1gxiE8 VAL 38 H 0.03 0.43 0.01 -0.55 8.24 8.15 1gxiE8 VAL 38 HA -0.13 0.20 0.40 -0.75 4.13 3.85 1gxiE8 VAL 38 HB 0.26 0.04 -0.11 -0.04 2.12 2.27 1gxiE8 VAL 38 HG13 -0.23 0.06 -0.27 -0.04 0.97 0.48 1gxiE8 VAL 38 HG23 0.14 -0.04 -0.30 -0.04 0.95 0.71 1gxiE8 ARG 39 H -0.42 -0.02 0.08 -0.55 8.46 7.56 1gxiE8 ARG 39 HA -0.48 0.23 0.65 -0.75 4.34 3.99 1gxiE8 ARG 39 HB2 -0.37 -0.15 0.21 -0.04 1.90 1.55 1gxiE8 ARG 39 HB3 -0.32 0.09 0.03 -0.04 1.80 1.55 1gxiE8 ARG 39 HG2 -0.22 0.24 0.26 -0.04 1.67 1.91 1gxiE8 ARG 39 HG3 -0.17 -0.08 0.15 -0.04 1.67 1.53 1gxiE8 ARG 39 HD2 -0.15 0.02 0.05 -0.04 3.22 3.10 1gxiE8 ARG 39 HD3 -0.19 0.09 0.05 -0.04 3.22 3.13 1gxiE8 PHE 40 H -0.57 0.44 0.30 -0.55 8.34 7.96 1gxiE8 PHE 40 HA -0.50 0.07 0.84 -0.75 4.62 4.27 1gxiE8 PHE 40 HB2 -0.98 0.13 -0.03 -0.04 3.15 2.23 1gxiE8 PHE 40 HB3 -1.62 -0.09 -0.08 -0.04 3.06 1.24 1gxiE8 PHE 40 HD2 -0.93 -0.04 -0.22 -0.04 7.28 6.04 1gxiE8 PHE 40 HE2 -0.33 0.02 -0.16 -0.04 7.38 6.87 1gxiE8 PHE 40 HZ 0.12 -0.08 -0.22 -0.04 7.32 7.10 1gxiE8 ASP 41 H -0.11 0.11 0.18 -0.55 8.40 8.03 1gxiE8 ASP 41 HA 0.05 0.17 0.82 -0.75 4.63 4.92 1gxiE8 ASP 41 HB2 0.05 0.04 0.07 -0.04 2.71 2.82 1gxiE8 ASP 41 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 1gxiE8 ARG 42 H 0.06 -0.01 0.06 -0.55 8.46 8.02 1gxiE8 ARG 42 HA -0.00 0.18 0.38 -0.75 4.34 4.14 1gxiE8 ARG 42 HB2 -0.12 -0.04 0.08 -0.04 1.90 1.77 1gxiE8 ARG 42 HB3 -0.52 0.06 0.09 -0.04 1.80 1.39 1gxiE8 ARG 42 HG2 0.06 0.03 -0.00 -0.04 1.67 1.71 1gxiE8 ARG 42 HG3 0.14 -0.15 0.08 -0.04 1.67 1.70 1gxiE8 ARG 42 HD2 0.21 0.06 -0.03 -0.04 3.22 3.42 1gxiE8 ARG 42 HD3 0.11 0.04 0.03 -0.04 3.22 3.35 1gxiE8 VAL 43 H -0.09 0.44 -0.18 -0.55 8.24 7.87 1gxiE8 VAL 43 HA -0.02 0.18 0.81 -0.75 4.13 4.36 1gxiE8 VAL 43 HB 0.16 0.05 -0.11 -0.04 2.12 2.19 1gxiE8 VAL 43 HG13 -0.51 0.00 -0.16 -0.04 0.97 0.26 1gxiE8 VAL 43 HG23 -0.13 -0.01 -0.12 -0.04 0.95 0.64 1gxiE8 ASN 44 H -0.07 0.41 0.21 -0.55 8.53 8.54 1gxiE8 ASN 44 HA 0.05 0.17 0.56 -0.75 4.76 4.80 1gxiE8 ASN 44 HB2 0.01 0.18 0.14 -0.04 2.88 3.17 1gxiE8 ASN 44 HB3 0.06 -0.02 0.15 -0.04 2.79 2.93 1gxiE8 ASN 44 HD21 0.02 0.16 0.05 -0.04 7.03 7.21 1gxiE8 ASN 44 HD22 0.04 -0.04 -0.00 -0.04 7.74 7.69 1gxiE8 TYR 45 H -0.49 0.05 -0.44 -0.55 8.29 6.86 1gxiE8 TYR 45 HA 0.03 -0.01 0.26 -0.75 4.56 4.08 1gxiE8 TYR 45 HB2 0.04 0.09 -0.19 -0.04 3.06 2.95 1gxiE8 TYR 45 HB3 0.02 -0.01 -0.08 -0.04 2.98 2.87 1gxiE8 TYR 45 HD2 0.04 -0.02 -0.08 -0.04 7.15 7.05 1gxiE8 TYR 45 HE2 0.03 0.03 0.05 -0.04 6.85 6.92 1gxiE8 ASN 46 H 0.10 0.83 0.44 -0.55 8.53 9.35 1gxiE8 ASN 46 HA 0.00 0.09 0.69 -0.75 4.76 4.79 1gxiE8 ASN 46 HB2 0.09 0.11 0.16 -0.04 2.88 3.19 1gxiE8 ASN 46 HB3 0.10 -0.09 0.01 -0.04 2.79 2.77 1gxiE8 ASN 46 HD21 0.14 0.11 0.03 -0.04 7.03 7.27 1gxiE8 ASN 46 HD22 0.10 0.01 -0.06 -0.04 7.74 7.76 1gxiE8 GLY 47 H -0.31 0.24 0.07 -0.55 8.43 7.89 1gxiE8 GLY 47 HA2 -0.36 0.04 0.35 -0.51 4.01 3.53 1gxiE8 GLY 47 HA3 -0.16 0.11 0.34 -0.51 4.01 3.78 1gxiE8 PHE 48 H -0.08 0.09 -0.50 -0.55 8.34 7.29 1gxiE8 PHE 48 HA 0.01 0.25 0.85 -0.75 4.62 4.98 1gxiE8 PHE 48 HB2 0.02 -0.02 -0.04 -0.04 3.15 3.07 1gxiE8 PHE 48 HB3 0.01 0.06 0.02 -0.04 3.06 3.10 1gxiE8 PHE 48 HD2 0.02 0.03 0.00 -0.04 7.28 7.29 1gxiE8 PHE 48 HE2 0.02 0.02 -0.02 -0.04 7.38 7.35 1gxiE8 PHE 48 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1gxiE8 SER 49 H 0.08 -0.06 -0.03 -0.55 8.46 7.91 1gxiE8 SER 49 HA 0.07 0.16 0.63 -0.75 4.49 4.59 1gxiE8 SER 49 HB2 0.09 -0.05 0.01 -0.04 3.95 3.96 1gxiE8 SER 49 HB3 0.06 0.07 0.00 -0.04 3.93 4.02 1gxiE8 GLY 50 H 0.02 0.12 -0.28 -0.55 8.43 7.73 1gxiE8 GLY 50 HA2 -0.00 0.10 0.54 -0.51 4.01 4.14 1gxiE8 GLY 50 HA3 -0.00 0.03 0.23 -0.51 4.01 3.76 1gxiE8 SER 51 H -0.02 0.43 0.15 -0.55 8.46 8.47 1gxiE8 SER 51 HA -0.06 0.07 0.48 -0.75 4.49 4.23 1gxiE8 SER 51 HB2 -0.04 0.13 -0.20 -0.04 3.95 3.80 1gxiE8 SER 51 HB3 -0.04 0.00 -0.12 -0.04 3.93 3.73 1gxiE8 ALA 52 H -0.05 0.16 -0.00 -0.55 8.40 7.96 1gxiE8 ALA 52 HA -0.05 -0.02 0.31 -0.75 4.34 3.82 1gxiE8 ALA 52 HB3 -0.05 0.05 -0.02 -0.04 1.41 1.35 1gxiE8 SER 53 H -0.04 0.08 -0.03 -0.55 8.46 7.92 1gxiE8 SER 53 HA -0.06 0.03 0.31 -0.75 4.49 4.02 1gxiE8 SER 53 HB2 -0.05 -0.03 -0.28 -0.04 3.95 3.55 1gxiE8 SER 53 HB3 -0.05 0.13 -0.04 -0.04 3.93 3.93 1gxiE8 GLY 54 H -0.03 0.17 -0.67 -0.55 8.43 7.36 1gxiE8 GLY 54 HA2 0.11 0.05 0.30 -0.51 4.01 3.96 1gxiE8 GLY 54 HA3 -0.14 0.14 0.68 -0.51 4.01 4.19 1gxiE8 VAL 55 H 0.74 0.26 0.09 -0.55 8.24 8.78 1gxiE8 VAL 55 HA 0.10 0.13 0.61 -0.75 4.13 4.22 1gxiE8 VAL 55 HB 0.15 0.06 -0.21 -0.04 2.12 2.08 1gxiE8 VAL 55 HG13 0.04 -0.04 0.13 -0.04 0.97 1.06 1gxiE8 VAL 55 HG23 0.14 0.02 -0.22 -0.04 0.95 0.86 1gxiE8 ASN 56 H 0.04 0.09 0.15 -0.55 8.53 8.26 1gxiE8 ASN 56 HA -0.06 0.20 0.86 -0.75 4.76 5.01 1gxiE8 ASN 56 HB2 0.01 -0.02 0.12 -0.04 2.88 2.94 1gxiE8 ASN 56 HB3 -0.03 0.03 0.11 -0.04 2.79 2.86 1gxiE8 ASN 56 HD21 0.02 0.30 0.17 -0.04 7.03 7.48 1gxiE8 ASN 56 HD22 0.18 -0.04 -0.04 -0.04 7.74 7.80 1gxiE8 THR 57 H -0.02 0.10 0.16 -0.55 8.28 7.97 1gxiE8 THR 57 HA -0.12 0.38 0.70 -0.75 4.39 4.60 1gxiE8 THR 57 HB -0.05 0.03 -0.02 -0.04 4.32 4.24 1gxiE8 THR 57 HG23 -0.09 0.02 -0.12 -0.04 1.22 0.99 1gxiE8 ASN 58 H -0.06 0.46 0.04 -0.55 8.53 8.43 1gxiE8 ASN 58 HA -0.06 0.05 0.64 -0.75 4.76 4.64 1gxiE8 ASN 58 HB2 0.03 0.01 -0.28 -0.04 2.88 2.60 1gxiE8 ASN 58 HB3 -0.13 0.03 -0.25 -0.04 2.79 2.40 1gxiE8 ASN 58 HD21 -1.20 -0.05 -0.46 -0.04 7.03 5.27 1gxiE8 ASN 58 HD22 -0.93 0.01 -0.30 -0.04 7.74 6.48 1gxiE8 ASN 59 H -0.10 0.15 0.05 -0.55 8.53 8.08 1gxiE8 ASN 59 HA 0.02 0.15 0.24 -0.75 4.76 4.42 1gxiE8 ASN 59 HB2 -0.08 -0.02 0.07 -0.04 2.88 2.81 1gxiE8 ASN 59 HB3 0.10 0.15 -0.14 -0.04 2.79 2.86 1gxiE8 ASN 59 HD21 0.07 0.21 -0.07 -0.04 7.03 7.20 1gxiE8 ASN 59 HD22 0.03 -0.00 -0.07 -0.04 7.74 7.65 1gxiE8 PHE 60 H 0.24 0.79 0.28 -0.55 8.34 9.10 1gxiE8 PHE 60 HA 0.03 0.16 0.71 -0.75 4.62 4.76 1gxiE8 PHE 60 HB2 0.11 -0.00 -0.03 -0.04 3.15 3.18 1gxiE8 PHE 60 HB3 0.10 -0.10 -0.02 -0.04 3.06 2.99 1gxiE8 PHE 60 HD2 0.11 -0.01 -0.10 -0.04 7.28 7.23 1gxiE8 PHE 60 HE2 0.21 0.00 -0.12 -0.04 7.38 7.43 1gxiE8 PHE 60 HZ 0.04 -0.03 -0.13 -0.04 7.32 7.16 1gxiE8 ALA 61 H 0.21 0.19 0.10 -0.55 8.40 8.35 1gxiE8 ALA 61 HA 0.17 0.15 0.91 -0.75 4.34 4.81 1gxiE8 ALA 61 HB3 0.14 0.05 0.09 -0.04 1.41 1.65 1gxiE8 GLU 62 H 0.09 0.21 0.08 -0.55 8.60 8.43 1gxiE8 GLU 62 HA 0.04 0.00 0.20 -0.75 4.29 3.78 1gxiE8 GLU 62 HB2 0.03 0.03 0.01 -0.04 2.09 2.11 1gxiE8 GLU 62 HB3 0.03 0.13 0.09 -0.04 1.99 2.20 1gxiE8 GLU 62 HG2 0.05 -0.05 0.04 -0.04 2.34 2.34 1gxiE8 GLU 62 HG3 0.07 -0.06 0.11 -0.04 2.34 2.42 1gxiE8 ASN 63 H 0.01 0.43 0.23 -0.55 8.53 8.66 1gxiE8 ASN 63 HA -0.00 0.19 0.83 -0.75 4.76 5.03 1gxiE8 ASN 63 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.88 1gxiE8 ASN 63 HB3 -0.00 -0.02 0.12 -0.04 2.79 2.84 1gxiE8 ASN 63 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 1gxiE8 ASN 63 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.69 1gxiE8 GLU 64 H -0.04 0.63 0.38 -0.55 8.60 9.02 1gxiE8 GLU 64 HA -0.08 0.34 0.49 -0.75 4.29 4.29 1gxiE8 GLU 64 HB2 -0.16 -0.02 0.00 -0.04 2.09 1.87 1gxiE8 GLU 64 HB3 -0.08 0.02 0.10 -0.04 1.99 1.98 1gxiE8 GLU 64 HG2 -0.14 0.04 0.08 -0.04 2.34 2.27 1gxiE8 GLU 64 HG3 -0.50 -0.06 -0.05 -0.04 2.34 1.68 1gxiE8 LEU 65 H -0.03 0.25 -0.84 -0.55 8.37 7.20 1gxiE8 LEU 65 HA -0.01 0.23 0.54 -0.75 4.35 4.35 1gxiE8 LEU 65 HB2 0.02 0.00 -0.36 -0.04 1.64 1.26 1gxiE8 LEU 65 HB3 0.04 -0.01 -0.27 -0.04 1.64 1.35 1gxiE8 LEU 65 HG 0.07 -0.09 -0.33 -0.04 1.64 1.25 1gxiE8 LEU 65 HD13 0.17 0.01 -0.29 -0.04 0.93 0.77 1gxiE8 LEU 65 HD23 -0.14 0.03 -0.52 -0.04 0.89 0.22 1gxiE8 GLU 66 H 0.02 0.54 0.24 -0.55 8.60 8.85 1gxiE8 GLU 66 HA 0.01 0.14 0.51 -0.75 4.29 4.20 1gxiE8 GLU 66 HB2 0.02 -0.02 0.04 -0.04 2.09 2.10 1gxiE8 GLU 66 HB3 0.01 0.03 0.08 -0.04 1.99 2.08 1gxiE8 GLU 66 HG2 0.01 0.04 -0.21 -0.04 2.34 2.15 1gxiE8 GLU 66 HG3 0.01 -0.03 0.00 -0.04 2.34 2.29 1gxiE8 LEU 67 H 0.01 0.22 0.13 -0.55 8.37 8.19 1gxiE8 LEU 67 HA 0.02 -0.06 0.73 -0.75 4.35 4.28 1gxiE8 LEU 67 HB2 0.01 -0.10 0.09 -0.04 1.64 1.60 1gxiE8 LEU 67 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 1gxiE8 LEU 67 HG 0.01 0.04 -0.22 -0.04 1.64 1.43 1gxiE8 LEU 67 HD13 0.01 0.04 0.03 -0.04 0.93 0.96 1gxiE8 LEU 67 HD23 0.01 0.02 0.07 -0.04 0.89 0.94 1gxiE8 VAL 68 H 0.01 0.06 0.25 -0.55 8.24 8.01 1gxiE8 VAL 68 HA 0.01 0.19 0.82 -0.75 4.13 4.39 1gxiE8 VAL 68 HB 0.00 0.02 0.15 -0.04 2.12 2.25 1gxiE8 VAL 68 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 1gxiE8 VAL 68 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 1gxiE8 GLN 69 H 0.00 -0.07 0.16 -0.55 8.47 8.02 1gxiE8 GLN 69 HA -0.00 0.21 0.74 -0.75 4.36 4.56 1gxiE8 GLN 69 HB2 -0.01 -0.25 0.06 -0.04 2.15 1.92 1gxiE8 GLN 69 HB3 -0.01 0.07 -0.09 -0.04 2.02 1.95 1gxiE8 GLN 69 HG2 -0.01 0.14 -0.04 -0.04 2.40 2.46 1gxiE8 GLN 69 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 1gxiE8 GLN 69 HE21 -0.02 0.06 -0.02 -0.04 6.97 6.96 1gxiE8 GLN 69 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 1gxiE8 ALA 70 H -0.00 0.22 0.06 -0.55 8.40 8.13 1gxiE8 ALA 70 HA 0.00 0.17 0.59 -0.75 4.34 4.35 1gxiE8 ALA 70 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1gxiE8 ALA 71 H -0.00 0.13 -0.36 -0.55 8.40 7.63 1gxiE8 ALA 71 HA -0.01 0.15 0.43 -0.75 4.34 4.16 1gxiE8 ALA 71 HB3 -0.01 0.01 -0.35 -0.04 1.41 1.02 1gxiE8 ALA 72 H -0.00 0.56 0.06 -0.55 8.40 8.47 1gxiE8 ALA 72 HA -0.00 0.09 0.52 -0.75 4.34 4.20 1gxiE8 ALA 72 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1gxiE8 LYS 73 H -0.00 0.31 -0.00 -0.55 8.42 8.17 1gxiE8 LYS 73 HA -0.00 0.15 0.44 -0.75 4.32 4.16 1gxiE8 LYS 73 HB2 -0.01 0.02 -0.02 -0.04 1.87 1.83 1gxiE8 LYS 73 HB3 -0.00 0.03 0.12 -0.04 1.79 1.90 1gxiE8 LYS 73 HG2 -0.00 -0.00 0.06 -0.04 1.46 1.47 1gxiE8 LYS 73 HG3 -0.00 0.00 0.04 -0.04 1.46 1.45 1gxiE8 LYS 73 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1gxiE8 LYS 73 HD3 -0.00 0.00 0.07 -0.04 1.68 1.70 1gxiE8 LYS 73 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1gxiE8 LYS 73 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95