============================================================================= 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 8.314 -5.234 -9.736 -99.200 -91.000 TRP 17 1.040 4.920 -2.852 -5.512 -99.200 -91.000 TRP6 17 1.020 3.096 -4.216 -4.879 -99.200 -91.000 TYR 18 0.840 13.034 -4.927 1.484 -99.200 -91.000 TYR 34 0.840 -3.254 -9.811 6.992 -99.200 -91.000 PHE 40 1.000 1.990 -0.833 -3.592 -99.200 -91.000 TYR 45 0.840 1.120 -0.251 -14.919 -99.200 -91.000 PHE 48 1.000 -4.450 -11.003 -24.402 -99.200 -91.000 PHE 60 1.000 1.756 -3.734 1.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxiE5 ALA 1 HA 0.00 -0.10 0.19 -0.75 4.34 3.67 1gxiE5 ALA 1 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 1gxiE5 LEU 2 H 0.00 0.01 0.06 -0.55 8.37 7.89 1gxiE5 LEU 2 HA -0.01 0.18 0.69 -0.75 4.35 4.46 1gxiE5 LEU 2 HB2 -0.01 -0.14 0.21 -0.04 1.64 1.65 1gxiE5 LEU 2 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.64 1gxiE5 LEU 2 HG 0.00 -0.00 0.08 -0.04 1.64 1.68 1gxiE5 LEU 2 HD13 0.01 0.05 0.00 -0.04 0.93 0.95 1gxiE5 LEU 2 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1gxiE5 ASN 3 H -0.01 0.09 0.22 -0.55 8.53 8.29 1gxiE5 ASN 3 HA -0.00 0.20 0.66 -0.75 4.76 4.87 1gxiE5 ASN 3 HB2 -0.01 -0.15 -0.07 -0.04 2.88 2.61 1gxiE5 ASN 3 HB3 -0.01 0.22 0.07 -0.04 2.79 3.03 1gxiE5 ASN 3 HD21 -0.00 0.42 -0.45 -0.04 7.03 6.96 1gxiE5 ASN 3 HD22 -0.01 -0.00 -0.19 -0.04 7.74 7.50 1gxiE5 ARG 4 H -0.01 0.33 0.21 -0.55 8.46 8.44 1gxiE5 ARG 4 HA -0.01 0.19 1.02 -0.75 4.34 4.78 1gxiE5 ARG 4 HB2 -0.00 0.06 0.17 -0.04 1.90 2.08 1gxiE5 ARG 4 HB3 -0.01 0.03 0.21 -0.04 1.80 1.99 1gxiE5 ARG 4 HG2 -0.00 -0.11 -0.13 -0.04 1.67 1.38 1gxiE5 ARG 4 HG3 -0.00 0.07 -0.06 -0.04 1.67 1.64 1gxiE5 ARG 4 HD2 -0.01 0.17 0.13 -0.04 3.22 3.46 1gxiE5 ARG 4 HD3 -0.01 -0.06 -0.14 -0.04 3.22 2.98 1gxiE5 GLY 5 H -0.02 0.23 0.21 -0.55 8.43 8.30 1gxiE5 GLY 5 HA2 -0.02 0.21 0.78 -0.51 4.01 4.47 1gxiE5 GLY 5 HA3 -0.03 -0.01 0.24 -0.51 4.01 3.70 1gxiE5 ASP 6 H -0.03 0.05 0.04 -0.55 8.40 7.92 1gxiE5 ASP 6 HA -0.03 0.11 0.54 -0.75 4.63 4.50 1gxiE5 ASP 6 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 1gxiE5 ASP 6 HB3 -0.03 -0.01 0.20 -0.04 2.70 2.82 1gxiE5 LYS 7 H -0.03 0.06 0.22 -0.55 8.42 8.11 1gxiE5 LYS 7 HA -0.07 0.39 0.84 -0.75 4.32 4.72 1gxiE5 LYS 7 HB2 -0.03 -0.07 0.14 -0.04 1.87 1.87 1gxiE5 LYS 7 HB3 -0.04 0.04 0.10 -0.04 1.79 1.84 1gxiE5 LYS 7 HG2 -0.04 0.02 -0.03 -0.04 1.46 1.38 1gxiE5 LYS 7 HG3 -0.03 0.03 -0.00 -0.04 1.46 1.41 1gxiE5 LYS 7 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.53 1gxiE5 LYS 7 HD3 -0.07 0.00 -0.20 -0.04 1.68 1.36 1gxiE5 LYS 7 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1gxiE5 LYS 7 HE3 -0.05 -0.02 -0.07 -0.04 2.99 2.81 1gxiE5 VAL 8 H -0.07 0.36 0.07 -0.55 8.24 8.05 1gxiE5 VAL 8 HA -0.04 0.16 0.60 -0.75 4.13 4.09 1gxiE5 VAL 8 HB -0.06 0.04 -0.23 -0.04 2.12 1.83 1gxiE5 VAL 8 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.71 1gxiE5 VAL 8 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.79 1gxiE5 ARG 9 H -0.03 0.91 0.28 -0.55 8.46 9.07 1gxiE5 ARG 9 HA -0.02 0.07 0.80 -0.75 4.34 4.43 1gxiE5 ARG 9 HB2 -0.02 0.01 -0.06 -0.04 1.90 1.80 1gxiE5 ARG 9 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.78 1gxiE5 ARG 9 HG2 0.02 0.07 -0.39 -0.04 1.67 1.32 1gxiE5 ARG 9 HG3 0.00 -0.09 -0.40 -0.04 1.67 1.14 1gxiE5 ARG 9 HD2 -0.01 -0.02 -0.11 -0.04 3.22 3.04 1gxiE5 ARG 9 HD3 -0.01 -0.01 -0.12 -0.04 3.22 3.03 1gxiE5 ILE 10 H 0.01 0.36 0.28 -0.55 8.25 8.35 1gxiE5 ILE 10 HA -0.14 -0.00 0.46 -0.75 4.18 3.75 1gxiE5 ILE 10 HB 0.24 0.28 0.32 -0.04 1.89 2.69 1gxiE5 ILE 10 HG12 0.17 0.16 0.02 -0.04 1.49 1.80 1gxiE5 ILE 10 HG13 0.47 -0.07 -0.05 -0.04 1.21 1.52 1gxiE5 ILE 10 HG23 0.25 -0.09 -0.15 -0.04 0.93 0.89 1gxiE5 ILE 10 HD13 -0.65 -0.05 -0.20 -0.04 0.88 -0.06 1gxiE5 LYS 11 H 0.04 0.85 0.35 -0.55 8.42 9.11 1gxiE5 LYS 11 HA 0.34 0.08 0.74 -0.75 4.32 4.73 1gxiE5 LYS 11 HB2 0.07 0.12 0.16 -0.04 1.87 2.18 1gxiE5 LYS 11 HB3 0.15 -0.06 0.18 -0.04 1.79 2.02 1gxiE5 LYS 11 HG2 0.09 -0.02 -0.07 -0.04 1.46 1.42 1gxiE5 LYS 11 HG3 0.05 0.14 -0.22 -0.04 1.46 1.39 1gxiE5 LYS 11 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1gxiE5 LYS 11 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 1gxiE5 LYS 11 HE2 0.07 -0.01 0.02 -0.04 2.99 3.02 1gxiE5 LYS 11 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.98 1gxiE5 ARG 12 H 0.20 0.22 -0.28 -0.55 8.46 8.04 1gxiE5 ARG 12 HA -0.02 0.10 0.73 -0.75 4.34 4.40 1gxiE5 ARG 12 HB2 0.28 -0.03 -0.07 -0.04 1.90 2.04 1gxiE5 ARG 12 HB3 0.25 -0.02 -0.12 -0.04 1.80 1.86 1gxiE5 ARG 12 HG2 0.01 -0.07 -0.20 -0.04 1.67 1.36 1gxiE5 ARG 12 HG3 0.11 0.01 -0.00 -0.04 1.67 1.75 1gxiE5 ARG 12 HD2 0.27 -0.06 -0.08 -0.04 3.22 3.31 1gxiE5 ARG 12 HD3 0.07 0.09 -0.15 -0.04 3.22 3.18 1gxiE5 THR 13 H -0.29 0.13 0.06 -0.55 8.28 7.63 1gxiE5 THR 13 HA -1.35 0.13 0.38 -0.75 4.39 2.80 1gxiE5 THR 13 HB -0.26 0.06 0.02 -0.04 4.32 4.10 1gxiE5 THR 13 HG23 -0.42 0.03 0.00 -0.04 1.22 0.79 1gxiE5 GLU 14 H -0.15 0.05 0.00 -0.55 8.60 7.96 1gxiE5 GLU 14 HA -0.09 0.13 0.48 -0.75 4.29 4.05 1gxiE5 GLU 14 HB2 -0.07 -0.04 0.17 -0.04 2.09 2.11 1gxiE5 GLU 14 HB3 -0.08 0.04 0.13 -0.04 1.99 2.04 1gxiE5 GLU 14 HG2 -0.06 0.06 0.02 -0.04 2.34 2.32 1gxiE5 GLU 14 HG3 -0.08 -0.07 0.04 -0.04 2.34 2.19 1gxiE5 SER 15 H -0.10 0.76 0.15 -0.55 8.46 8.73 1gxiE5 SER 15 HA -0.28 0.06 0.49 -0.75 4.49 4.00 1gxiE5 SER 15 HB2 0.01 0.04 -0.44 -0.04 3.95 3.52 1gxiE5 SER 15 HB3 0.03 0.26 -0.32 -0.04 3.93 3.86 1gxiE5 TYR 16 H -0.77 0.15 0.12 -0.55 8.29 7.24 1gxiE5 TYR 16 HA -0.25 0.19 0.68 -0.75 4.56 4.42 1gxiE5 TYR 16 HB2 -0.51 -0.02 0.07 -0.04 3.06 2.56 1gxiE5 TYR 16 HB3 -1.20 0.01 0.07 -0.04 2.98 1.82 1gxiE5 TYR 16 HD2 -0.14 0.03 0.07 -0.04 7.15 7.07 1gxiE5 TYR 16 HE2 0.00 0.00 -0.11 -0.04 6.85 6.70 1gxiE5 TRP 17 H -0.21 -0.01 -0.25 -0.55 7.97 6.95 1gxiE5 TRP 17 HA -0.02 0.20 0.67 -0.75 4.62 4.71 1gxiE5 TRP 17 HB2 -0.03 -0.04 0.00 -0.04 3.23 3.13 1gxiE5 TRP 17 HB3 0.14 0.06 0.12 -0.04 3.23 3.50 1gxiE5 TRP 17 HD1 -0.05 0.09 -0.09 -0.04 7.22 7.12 1gxiE5 TRP 17 HE1 0.05 0.48 -0.06 -0.04 10.20 10.64 1gxiE5 TRP 17 HE3 -0.26 0.01 -0.08 -0.04 7.59 7.21 1gxiE5 TRP 17 HZ2 -0.11 0.05 0.01 -0.04 7.44 7.36 1gxiE5 TRP 17 HZ3 -0.42 -0.01 -0.10 -0.04 7.13 6.55 1gxiE5 TRP 17 HH2 -0.22 -0.08 -0.08 -0.04 7.19 6.77 1gxiE5 TYR 18 H 0.18 0.17 -0.28 -0.55 8.29 7.80 1gxiE5 TYR 18 HA 0.09 0.07 0.50 -0.75 4.56 4.46 1gxiE5 TYR 18 HB2 0.03 0.15 0.19 -0.04 3.06 3.38 1gxiE5 TYR 18 HB3 0.02 -0.03 0.17 -0.04 2.98 3.09 1gxiE5 TYR 18 HD2 0.03 0.01 -0.03 -0.04 7.15 7.12 1gxiE5 TYR 18 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.71 1gxiE5 GLY 19 H 0.17 0.65 0.44 -0.55 8.43 9.14 1gxiE5 GLY 19 HA2 -0.11 0.08 0.69 -0.51 4.01 4.16 1gxiE5 GLY 19 HA3 -0.04 0.01 0.30 -0.51 4.01 3.76 1gxiE5 ASP 20 H 0.16 0.50 0.14 -0.55 8.40 8.65 1gxiE5 ASP 20 HA 0.06 0.12 0.90 -0.75 4.63 4.96 1gxiE5 ASP 20 HB2 0.14 0.02 -0.09 -0.04 2.71 2.73 1gxiE5 ASP 20 HB3 0.29 0.01 0.10 -0.04 2.70 3.06 1gxiE5 VAL 21 H 0.03 0.08 0.16 -0.55 8.24 7.96 1gxiE5 VAL 21 HA -0.02 0.13 0.72 -0.75 4.13 4.21 1gxiE5 VAL 21 HB -0.01 0.01 0.03 -0.04 2.12 2.11 1gxiE5 VAL 21 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 1gxiE5 VAL 21 HG23 -0.04 -0.02 -0.22 -0.04 0.95 0.63 1gxiE5 GLY 22 H -0.11 0.40 0.27 -0.55 8.43 8.44 1gxiE5 GLY 22 HA2 -0.48 0.24 0.66 -0.51 4.01 3.92 1gxiE5 GLY 22 HA3 -0.25 -0.02 0.25 -0.51 4.01 3.47 1gxiE5 THR 23 H -0.25 0.13 0.27 -0.55 8.28 7.88 1gxiE5 THR 23 HA -0.10 0.37 0.87 -0.75 4.39 4.77 1gxiE5 THR 23 HB -0.11 -0.04 0.15 -0.04 4.32 4.28 1gxiE5 THR 23 HG23 -0.06 0.02 -0.22 -0.04 1.22 0.92 1gxiE5 VAL 24 H -0.07 0.50 0.31 -0.55 8.24 8.43 1gxiE5 VAL 24 HA -0.03 0.30 0.66 -0.75 4.13 4.30 1gxiE5 VAL 24 HB -0.03 0.02 0.09 -0.04 2.12 2.16 1gxiE5 VAL 24 HG13 -0.03 0.05 0.38 -0.04 0.97 1.33 1gxiE5 VAL 24 HG23 0.01 0.00 0.07 -0.04 0.95 0.99 1gxiE5 ALA 25 H -0.03 0.51 0.36 -0.55 8.40 8.69 1gxiE5 ALA 25 HA -0.01 0.07 0.57 -0.75 4.34 4.21 1gxiE5 ALA 25 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1gxiE5 SER 26 H 0.01 0.26 -0.74 -0.55 8.46 7.45 1gxiE5 SER 26 HA 0.04 0.09 0.66 -0.75 4.49 4.52 1gxiE5 SER 26 HB2 0.05 -0.21 0.19 -0.04 3.95 3.94 1gxiE5 SER 26 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 1gxiE5 VAL 27 H 0.01 0.18 0.02 -0.55 8.24 7.90 1gxiE5 VAL 27 HA 0.02 0.10 0.04 -0.75 4.13 3.52 1gxiE5 VAL 27 HB 0.01 0.00 -0.06 -0.04 2.12 2.04 1gxiE5 VAL 27 HG13 0.00 0.00 -0.12 -0.04 0.97 0.82 1gxiE5 VAL 27 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1gxiE5 GLU 28 H 0.01 0.49 0.12 -0.55 8.60 8.68 1gxiE5 GLU 28 HA 0.01 0.17 0.74 -0.75 4.29 4.45 1gxiE5 GLU 28 HB2 0.00 0.03 0.01 -0.04 2.09 2.10 1gxiE5 GLU 28 HB3 0.00 0.04 -0.08 -0.04 1.99 1.91 1gxiE5 GLU 28 HG2 0.01 -0.18 -0.70 -0.04 2.34 1.42 1gxiE5 GLU 28 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 1gxiE5 LYS 29 H 0.01 0.18 0.23 -0.55 8.42 8.29 1gxiE5 LYS 29 HA 0.01 0.19 0.83 -0.75 4.32 4.60 1gxiE5 LYS 29 HB2 0.01 0.02 0.08 -0.04 1.87 1.95 1gxiE5 LYS 29 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 1gxiE5 LYS 29 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 1gxiE5 LYS 29 HG3 0.01 0.07 -0.17 -0.04 1.46 1.32 1gxiE5 LYS 29 HD2 0.01 0.02 -0.05 -0.04 1.69 1.62 1gxiE5 LYS 29 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 1gxiE5 LYS 29 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1gxiE5 LYS 29 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1gxiE5 SER 30 H 0.02 0.61 0.31 -0.55 8.46 8.86 1gxiE5 SER 30 HA 0.04 0.12 0.55 -0.75 4.49 4.44 1gxiE5 SER 30 HB2 0.04 -0.08 0.20 -0.04 3.95 4.07 1gxiE5 SER 30 HB3 0.05 0.01 0.34 -0.04 3.93 4.29 1gxiE5 GLY 31 H 0.02 0.34 -0.96 -0.55 8.43 7.28 1gxiE5 GLY 31 HA2 0.02 0.03 0.22 -0.51 4.01 3.77 1gxiE5 GLY 31 HA3 0.02 0.10 0.49 -0.51 4.01 4.11 1gxiE5 ILE 32 H 0.04 0.39 -0.59 -0.55 8.25 7.53 1gxiE5 ILE 32 HA 0.03 0.14 0.58 -0.75 4.18 4.18 1gxiE5 ILE 32 HB 0.07 -0.07 0.04 -0.04 1.89 1.89 1gxiE5 ILE 32 HG12 0.03 0.10 -0.25 -0.04 1.49 1.33 1gxiE5 ILE 32 HG13 0.05 0.02 -0.15 -0.04 1.21 1.08 1gxiE5 ILE 32 HG23 0.04 0.02 0.06 -0.04 0.93 1.00 1gxiE5 ILE 32 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.85 1gxiE5 LEU 33 H 0.06 0.11 0.07 -0.55 8.37 8.07 1gxiE5 LEU 33 HA 0.01 0.08 0.35 -0.75 4.35 4.03 1gxiE5 LEU 33 HB2 0.06 0.01 0.10 -0.04 1.64 1.77 1gxiE5 LEU 33 HB3 0.14 -0.02 0.08 -0.04 1.64 1.81 1gxiE5 LEU 33 HG 0.12 0.00 -0.13 -0.04 1.64 1.59 1gxiE5 LEU 33 HD13 -0.02 0.00 0.05 -0.04 0.93 0.92 1gxiE5 LEU 33 HD23 0.10 0.00 -0.01 -0.04 0.89 0.94 1gxiE5 TYR 34 H 0.19 0.13 -0.18 -0.55 8.29 7.89 1gxiE5 TYR 34 HA 0.04 0.17 0.82 -0.75 4.56 4.84 1gxiE5 TYR 34 HB2 0.02 -0.06 -0.01 -0.04 3.06 2.98 1gxiE5 TYR 34 HB3 0.05 0.07 -0.24 -0.04 2.98 2.82 1gxiE5 TYR 34 HD2 0.04 -0.09 -0.34 -0.04 7.15 6.71 1gxiE5 TYR 34 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.75 1gxiE5 PRO 35 HA 0.07 0.37 0.48 -0.51 4.44 4.85 1gxiE5 PRO 35 HB2 0.04 -0.06 -0.03 -0.04 2.28 2.19 1gxiE5 PRO 35 HB3 0.03 0.14 0.05 -0.04 2.02 2.19 1gxiE5 PRO 35 HG2 0.06 -0.22 0.21 -0.04 2.03 2.03 1gxiE5 PRO 35 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1gxiE5 PRO 35 HD2 0.02 0.07 0.35 -0.04 3.68 4.09 1gxiE5 PRO 35 HD3 -0.04 0.31 0.05 -0.04 3.65 3.94 1gxiE5 VAL 36 H 0.14 0.16 0.07 -0.55 8.24 8.06 1gxiE5 VAL 36 HA 0.09 0.02 0.33 -0.75 4.13 3.82 1gxiE5 VAL 36 HB 0.21 -0.08 -0.00 -0.04 2.12 2.21 1gxiE5 VAL 36 HG13 0.06 0.01 -0.21 -0.04 0.97 0.79 1gxiE5 VAL 36 HG23 0.06 0.02 0.00 -0.04 0.95 0.99 1gxiE5 ILE 37 H 0.08 0.17 0.21 -0.55 8.25 8.17 1gxiE5 ILE 37 HA 0.14 0.23 0.57 -0.75 4.18 4.37 1gxiE5 ILE 37 HB 0.04 -0.01 -0.29 -0.04 1.89 1.59 1gxiE5 ILE 37 HG12 0.05 -0.02 -0.11 -0.04 1.49 1.38 1gxiE5 ILE 37 HG13 0.07 0.04 -0.02 -0.04 1.21 1.26 1gxiE5 ILE 37 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 1gxiE5 ILE 37 HD13 0.03 0.01 0.12 -0.04 0.88 0.99 1gxiE5 VAL 38 H 0.21 0.64 0.27 -0.55 8.24 8.80 1gxiE5 VAL 38 HA -0.08 0.23 0.86 -0.75 4.13 4.38 1gxiE5 VAL 38 HB 0.34 0.06 -0.09 -0.04 2.12 2.39 1gxiE5 VAL 38 HG13 -0.54 -0.00 -0.21 -0.04 0.97 0.17 1gxiE5 VAL 38 HG23 -0.02 -0.04 -0.48 -0.04 0.95 0.36 1gxiE5 ARG 39 H -0.35 0.07 0.24 -0.55 8.46 7.87 1gxiE5 ARG 39 HA -0.30 0.16 0.65 -0.75 4.34 4.10 1gxiE5 ARG 39 HB2 -0.21 0.08 0.27 -0.04 1.90 2.00 1gxiE5 ARG 39 HB3 -0.34 -0.17 0.17 -0.04 1.80 1.41 1gxiE5 ARG 39 HG2 -0.18 0.04 -0.12 -0.04 1.67 1.37 1gxiE5 ARG 39 HG3 -0.13 0.05 0.05 -0.04 1.67 1.60 1gxiE5 ARG 39 HD2 -0.12 -0.03 -0.05 -0.04 3.22 2.97 1gxiE5 ARG 39 HD3 -0.07 0.05 -0.04 -0.04 3.22 3.12 1gxiE5 PHE 40 H -0.30 0.32 0.28 -0.55 8.34 8.08 1gxiE5 PHE 40 HA -0.30 0.09 0.85 -0.75 4.62 4.50 1gxiE5 PHE 40 HB2 -0.46 0.07 0.04 -0.04 3.15 2.76 1gxiE5 PHE 40 HB3 -0.62 -0.04 -0.16 -0.04 3.06 2.20 1gxiE5 PHE 40 HD2 -0.76 0.00 -0.16 -0.04 7.28 6.32 1gxiE5 PHE 40 HE2 -0.13 0.00 -0.13 -0.04 7.38 7.08 1gxiE5 PHE 40 HZ 0.08 -0.06 -0.18 -0.04 7.32 7.11 1gxiE5 ASP 41 H -0.01 0.15 0.15 -0.55 8.40 8.14 1gxiE5 ASP 41 HA 0.13 0.15 0.76 -0.75 4.63 4.92 1gxiE5 ASP 41 HB2 0.09 0.04 0.08 -0.04 2.71 2.88 1gxiE5 ASP 41 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 1gxiE5 ARG 42 H 0.17 0.03 0.05 -0.55 8.46 8.16 1gxiE5 ARG 42 HA 0.21 0.16 0.45 -0.75 4.34 4.41 1gxiE5 ARG 42 HB2 0.39 -0.02 0.17 -0.04 1.90 2.39 1gxiE5 ARG 42 HB3 0.04 0.08 0.14 -0.04 1.80 2.02 1gxiE5 ARG 42 HG2 0.09 0.03 0.02 -0.04 1.67 1.78 1gxiE5 ARG 42 HG3 0.13 -0.10 0.10 -0.04 1.67 1.75 1gxiE5 ARG 42 HD2 0.10 0.03 0.06 -0.04 3.22 3.38 1gxiE5 ARG 42 HD3 -0.03 0.04 0.04 -0.04 3.22 3.23 1gxiE5 VAL 43 H 0.08 0.54 -0.07 -0.55 8.24 8.24 1gxiE5 VAL 43 HA 0.22 0.10 0.70 -0.75 4.13 4.40 1gxiE5 VAL 43 HB -1.26 0.03 -0.04 -0.04 2.12 0.82 1gxiE5 VAL 43 HG13 -0.09 -0.07 -0.07 -0.04 0.97 0.70 1gxiE5 VAL 43 HG23 0.07 0.03 -0.23 -0.04 0.95 0.78 1gxiE5 ASN 44 H -0.06 0.07 0.12 -0.55 8.53 8.11 1gxiE5 ASN 44 HA 0.09 0.17 0.52 -0.75 4.76 4.78 1gxiE5 ASN 44 HB2 -0.03 0.05 0.04 -0.04 2.88 2.89 1gxiE5 ASN 44 HB3 -0.11 0.03 0.06 -0.04 2.79 2.74 1gxiE5 ASN 44 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 1gxiE5 ASN 44 HD22 -0.01 0.38 0.31 -0.04 7.74 8.37 1gxiE5 TYR 45 H -0.22 -0.03 -0.04 -0.55 8.29 7.45 1gxiE5 TYR 45 HA 0.07 -0.04 0.28 -0.75 4.56 4.12 1gxiE5 TYR 45 HB2 0.06 0.19 -0.03 -0.04 3.06 3.24 1gxiE5 TYR 45 HB3 0.06 -0.03 0.15 -0.04 2.98 3.12 1gxiE5 TYR 45 HD2 0.08 0.04 -0.12 -0.04 7.15 7.10 1gxiE5 TYR 45 HE2 0.08 0.05 0.06 -0.04 6.85 7.00 1gxiE5 ASN 46 H 0.07 0.28 -0.03 -0.55 8.53 8.31 1gxiE5 ASN 46 HA 0.09 0.17 0.62 -0.75 4.76 4.88 1gxiE5 ASN 46 HB2 0.04 0.02 0.04 -0.04 2.88 2.94 1gxiE5 ASN 46 HB3 0.05 -0.02 0.14 -0.04 2.79 2.91 1gxiE5 ASN 46 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1gxiE5 ASN 46 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1gxiE5 GLY 47 H 0.14 0.30 -0.39 -0.55 8.43 7.92 1gxiE5 GLY 47 HA2 0.11 -0.02 0.22 -0.51 4.01 3.81 1gxiE5 GLY 47 HA3 0.10 0.13 0.05 -0.51 4.01 3.78 1gxiE5 PHE 48 H 0.21 0.51 0.18 -0.55 8.34 8.68 1gxiE5 PHE 48 HA 0.02 0.15 0.59 -0.75 4.62 4.62 1gxiE5 PHE 48 HB2 0.02 0.04 -0.03 -0.04 3.15 3.14 1gxiE5 PHE 48 HB3 0.01 0.04 0.05 -0.04 3.06 3.11 1gxiE5 PHE 48 HD2 0.01 0.05 0.01 -0.04 7.28 7.31 1gxiE5 PHE 48 HE2 0.01 0.03 0.02 -0.04 7.38 7.39 1gxiE5 PHE 48 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 1gxiE5 SER 49 H -1.63 0.14 0.09 -0.55 8.46 6.52 1gxiE5 SER 49 HA -0.34 0.07 0.23 -0.75 4.49 3.70 1gxiE5 SER 49 HB2 -1.08 -0.01 0.15 -0.04 3.95 2.97 1gxiE5 SER 49 HB3 -0.33 0.00 0.05 -0.04 3.93 3.61 1gxiE5 GLY 50 H -0.06 0.73 0.05 -0.55 8.43 8.61 1gxiE5 GLY 50 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.76 1gxiE5 GLY 50 HA3 -0.03 0.09 0.63 -0.51 4.01 4.19 1gxiE5 SER 51 H 0.03 0.26 0.21 -0.55 8.46 8.41 1gxiE5 SER 51 HA 0.02 0.16 0.42 -0.75 4.49 4.34 1gxiE5 SER 51 HB2 0.01 0.18 -0.10 -0.04 3.95 4.00 1gxiE5 SER 51 HB3 0.02 -0.06 0.00 -0.04 3.93 3.85 1gxiE5 ALA 52 H 0.04 0.21 0.13 -0.55 8.40 8.23 1gxiE5 ALA 52 HA 0.07 0.07 0.04 -0.75 4.34 3.77 1gxiE5 ALA 52 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 1gxiE5 SER 53 H 0.02 0.09 -0.28 -0.55 8.46 7.74 1gxiE5 SER 53 HA -0.00 0.04 0.27 -0.75 4.49 4.04 1gxiE5 SER 53 HB2 0.01 0.07 -0.16 -0.04 3.95 3.83 1gxiE5 SER 53 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 1gxiE5 GLY 54 H 0.00 0.18 -0.72 -0.55 8.43 7.35 1gxiE5 GLY 54 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 1gxiE5 GLY 54 HA3 -0.00 0.20 0.71 -0.51 4.01 4.40 1gxiE5 VAL 55 H 0.25 0.22 0.12 -0.55 8.24 8.28 1gxiE5 VAL 55 HA 0.09 0.13 0.78 -0.75 4.13 4.38 1gxiE5 VAL 55 HB 0.26 0.01 -0.16 -0.04 2.12 2.19 1gxiE5 VAL 55 HG13 0.07 -0.03 -0.03 -0.04 0.97 0.94 1gxiE5 VAL 55 HG23 0.08 0.03 -0.16 -0.04 0.95 0.86 1gxiE5 ASN 56 H 0.08 0.10 0.12 -0.55 8.53 8.28 1gxiE5 ASN 56 HA 0.09 0.19 0.72 -0.75 4.76 5.01 1gxiE5 ASN 56 HB2 0.05 0.00 0.07 -0.04 2.88 2.96 1gxiE5 ASN 56 HB3 0.06 0.07 0.08 -0.04 2.79 2.95 1gxiE5 ASN 56 HD21 0.05 0.07 -0.13 -0.04 7.03 6.98 1gxiE5 ASN 56 HD22 0.07 -0.02 -0.11 -0.04 7.74 7.64 1gxiE5 THR 57 H 0.06 0.03 0.11 -0.55 8.28 7.94 1gxiE5 THR 57 HA 0.03 0.51 0.90 -0.75 4.39 5.08 1gxiE5 THR 57 HB 0.03 0.03 -0.01 -0.04 4.32 4.33 1gxiE5 THR 57 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 1gxiE5 ASN 58 H 0.21 0.46 0.11 -0.55 8.53 8.77 1gxiE5 ASN 58 HA 0.02 0.12 0.78 -0.75 4.76 4.92 1gxiE5 ASN 58 HB2 0.03 -0.02 -0.20 -0.04 2.88 2.66 1gxiE5 ASN 58 HB3 0.01 0.01 -0.12 -0.04 2.79 2.65 1gxiE5 ASN 58 HD21 -1.21 -0.03 -0.26 -0.04 7.03 5.49 1gxiE5 ASN 58 HD22 -0.30 0.03 -0.10 -0.04 7.74 7.33 1gxiE5 ASN 59 H -0.07 0.17 0.08 -0.55 8.53 8.16 1gxiE5 ASN 59 HA 0.13 0.23 0.61 -0.75 4.76 4.98 1gxiE5 ASN 59 HB2 0.02 -0.02 -0.06 -0.04 2.88 2.78 1gxiE5 ASN 59 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.76 1gxiE5 ASN 59 HD21 0.04 -0.06 -0.07 -0.04 7.03 6.90 1gxiE5 ASN 59 HD22 0.09 0.17 -0.07 -0.04 7.74 7.88 1gxiE5 PHE 60 H 0.39 0.88 0.17 -0.55 8.34 9.23 1gxiE5 PHE 60 HA 0.18 0.13 0.64 -0.75 4.62 4.81 1gxiE5 PHE 60 HB2 0.13 0.03 -0.10 -0.04 3.15 3.16 1gxiE5 PHE 60 HB3 0.13 -0.08 -0.18 -0.04 3.06 2.89 1gxiE5 PHE 60 HD2 0.16 0.08 -0.12 -0.04 7.28 7.35 1gxiE5 PHE 60 HE2 0.36 -0.00 -0.15 -0.04 7.38 7.55 1gxiE5 PHE 60 HZ 0.30 0.01 -0.14 -0.04 7.32 7.45 1gxiE5 ALA 61 H 0.42 0.20 0.06 -0.55 8.40 8.53 1gxiE5 ALA 61 HA 0.08 0.17 0.79 -0.75 4.34 4.63 1gxiE5 ALA 61 HB3 0.16 0.04 0.14 -0.04 1.41 1.70 1gxiE5 GLU 62 H 0.09 0.25 0.04 -0.55 8.60 8.43 1gxiE5 GLU 62 HA 0.04 0.03 0.31 -0.75 4.29 3.92 1gxiE5 GLU 62 HB2 0.02 -0.00 0.17 -0.04 2.09 2.23 1gxiE5 GLU 62 HB3 0.00 0.07 0.01 -0.04 1.99 2.03 1gxiE5 GLU 62 HG2 0.01 0.10 0.05 -0.04 2.34 2.46 1gxiE5 GLU 62 HG3 0.02 -0.08 0.08 -0.04 2.34 2.32 1gxiE5 ASN 63 H 0.03 0.09 -0.32 -0.55 8.53 7.79 1gxiE5 ASN 63 HA 0.02 0.07 0.42 -0.75 4.76 4.52 1gxiE5 ASN 63 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 1gxiE5 ASN 63 HB3 0.04 0.06 0.12 -0.04 2.79 2.98 1gxiE5 ASN 63 HD21 0.05 0.02 -0.31 -0.04 7.03 6.76 1gxiE5 ASN 63 HD22 0.04 -0.01 -0.09 -0.04 7.74 7.64 1gxiE5 GLU 64 H 0.07 0.50 0.01 -0.55 8.60 8.63 1gxiE5 GLU 64 HA 0.05 0.21 0.59 -0.75 4.29 4.39 1gxiE5 GLU 64 HB2 0.09 -0.13 -0.30 -0.04 2.09 1.71 1gxiE5 GLU 64 HB3 0.09 0.06 -0.03 -0.04 1.99 2.06 1gxiE5 GLU 64 HG2 0.18 0.06 -0.18 -0.04 2.34 2.35 1gxiE5 GLU 64 HG3 0.30 -0.08 -0.15 -0.04 2.34 2.36 1gxiE5 LEU 65 H 0.01 0.39 -0.55 -0.55 8.37 7.67 1gxiE5 LEU 65 HA -0.07 0.18 0.58 -0.75 4.35 4.29 1gxiE5 LEU 65 HB2 -0.01 0.05 0.05 -0.04 1.64 1.68 1gxiE5 LEU 65 HB3 -0.05 -0.05 -0.16 -0.04 1.64 1.34 1gxiE5 LEU 65 HG -0.03 -0.11 -0.24 -0.04 1.64 1.23 1gxiE5 LEU 65 HD13 -0.25 0.01 -0.31 -0.04 0.93 0.34 1gxiE5 LEU 65 HD23 -0.37 0.02 -0.52 -0.04 0.89 -0.02 1gxiE5 GLU 66 H -0.02 0.44 0.13 -0.55 8.60 8.60 1gxiE5 GLU 66 HA -0.01 0.14 0.80 -0.75 4.29 4.47 1gxiE5 GLU 66 HB2 0.00 0.05 0.01 -0.04 2.09 2.11 1gxiE5 GLU 66 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 1gxiE5 GLU 66 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1gxiE5 GLU 66 HG3 -0.01 0.06 -0.21 -0.04 2.34 2.15 1gxiE5 LEU 67 H -0.01 0.19 0.12 -0.55 8.37 8.12 1gxiE5 LEU 67 HA -0.02 -0.10 0.34 -0.75 4.35 3.82 1gxiE5 LEU 67 HB2 -0.01 0.07 0.05 -0.04 1.64 1.71 1gxiE5 LEU 67 HB3 -0.01 -0.02 -0.15 -0.04 1.64 1.41 1gxiE5 LEU 67 HG -0.02 -0.13 -0.03 -0.04 1.64 1.43 1gxiE5 LEU 67 HD13 -0.01 0.04 -0.06 -0.04 0.93 0.86 1gxiE5 LEU 67 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1gxiE5 VAL 68 H -0.02 -0.19 0.12 -0.55 8.24 7.60 1gxiE5 VAL 68 HA -0.01 0.12 0.55 -0.75 4.13 4.03 1gxiE5 VAL 68 HB -0.02 0.07 0.11 -0.04 2.12 2.24 1gxiE5 VAL 68 HG13 -0.02 -0.02 0.09 -0.04 0.97 0.99 1gxiE5 VAL 68 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.79 1gxiE5 GLN 69 H -0.02 -0.06 0.16 -0.55 8.47 8.00 1gxiE5 GLN 69 HA -0.02 0.23 0.96 -0.75 4.36 4.79 1gxiE5 GLN 69 HB2 -0.03 -0.04 0.17 -0.04 2.15 2.21 1gxiE5 GLN 69 HB3 -0.02 0.02 0.18 -0.04 2.02 2.16 1gxiE5 GLN 69 HG2 -0.02 0.09 0.05 -0.04 2.40 2.48 1gxiE5 GLN 69 HG3 -0.02 0.08 0.02 -0.04 2.39 2.42 1gxiE5 GLN 69 HE21 -0.02 0.07 -0.11 -0.04 6.97 6.88 1gxiE5 GLN 69 HE22 -0.01 0.05 -0.20 -0.04 7.69 7.49 1gxiE5 ALA 70 H -0.01 0.29 0.03 -0.55 8.40 8.16 1gxiE5 ALA 70 HA -0.01 0.10 0.38 -0.75 4.34 4.06 1gxiE5 ALA 70 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1gxiE5 ALA 71 H -0.01 0.53 -0.19 -0.55 8.40 8.18 1gxiE5 ALA 71 HA -0.01 0.13 0.27 -0.75 4.34 3.97 1gxiE5 ALA 71 HB3 -0.02 0.03 -0.30 -0.04 1.41 1.08 1gxiE5 ALA 72 H -0.01 0.54 -0.15 -0.55 8.40 8.24 1gxiE5 ALA 72 HA -0.01 0.05 0.36 -0.75 4.34 3.99 1gxiE5 ALA 72 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1gxiE5 LYS 73 H -0.01 0.40 0.24 -0.55 8.42 8.50 1gxiE5 LYS 73 HA -0.00 0.19 0.59 -0.75 4.32 4.33 1gxiE5 LYS 73 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 1gxiE5 LYS 73 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 1gxiE5 LYS 73 HG2 -0.01 0.00 -0.05 -0.04 1.46 1.37 1gxiE5 LYS 73 HG3 -0.01 -0.06 -0.39 -0.04 1.46 0.97 1gxiE5 LYS 73 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.55 1gxiE5 LYS 73 HD3 -0.01 0.21 0.05 -0.04 1.68 1.89 1gxiE5 LYS 73 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 1gxiE5 LYS 73 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.92