============================================================================= 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 4.462 -7.103 -8.747 -99.200 -91.000 TRP 17 1.040 3.409 -3.281 -5.964 -99.200 -91.000 TRP6 17 1.020 1.427 -4.525 -5.611 -99.200 -91.000 TYR 18 0.840 11.256 -6.781 1.184 -99.200 -91.000 TYR 34 0.840 -2.448 -9.703 8.027 -99.200 -91.000 PHE 40 1.000 1.328 -1.248 -3.194 -99.200 -91.000 TYR 45 0.840 3.188 -1.215 -15.078 -99.200 -91.000 PHE 48 1.000 -0.802 -6.827 -25.963 -99.200 -91.000 PHE 60 1.000 1.485 -3.922 1.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxiE11 ALA 1 HA 0.01 -0.05 0.18 -0.75 4.34 3.73 1gxiE11 ALA 1 HB3 0.00 -0.02 0.02 -0.04 1.41 1.37 1gxiE11 LEU 2 H 0.01 0.00 0.05 -0.55 8.37 7.89 1gxiE11 LEU 2 HA 0.01 0.12 0.46 -0.75 4.35 4.18 1gxiE11 LEU 2 HB2 0.01 -0.16 0.21 -0.04 1.64 1.66 1gxiE11 LEU 2 HB3 0.02 0.03 0.00 -0.04 1.64 1.65 1gxiE11 LEU 2 HG 0.03 -0.03 0.02 -0.04 1.64 1.62 1gxiE11 LEU 2 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 1gxiE11 LEU 2 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 1gxiE11 ASN 3 H 0.00 0.11 0.22 -0.55 8.53 8.32 1gxiE11 ASN 3 HA -0.00 0.18 0.63 -0.75 4.76 4.81 1gxiE11 ASN 3 HB2 -0.00 0.04 -0.47 -0.04 2.88 2.40 1gxiE11 ASN 3 HB3 -0.00 0.04 -0.04 -0.04 2.79 2.75 1gxiE11 ASN 3 HD21 -0.00 -0.07 -0.05 -0.04 7.03 6.87 1gxiE11 ASN 3 HD22 0.00 0.13 -0.15 -0.04 7.74 7.68 1gxiE11 ARG 4 H -0.01 0.22 0.15 -0.55 8.46 8.28 1gxiE11 ARG 4 HA -0.01 0.01 0.46 -0.75 4.34 4.04 1gxiE11 ARG 4 HB2 -0.01 0.03 0.21 -0.04 1.90 2.09 1gxiE11 ARG 4 HB3 -0.01 -0.01 0.18 -0.04 1.80 1.91 1gxiE11 ARG 4 HG2 -0.01 -0.03 0.28 -0.04 1.67 1.87 1gxiE11 ARG 4 HG3 -0.01 0.08 0.29 -0.04 1.67 1.99 1gxiE11 ARG 4 HD2 -0.01 0.03 0.11 -0.04 3.22 3.31 1gxiE11 ARG 4 HD3 -0.01 0.05 0.10 -0.04 3.22 3.32 1gxiE11 GLY 5 H -0.02 0.23 0.69 -0.55 8.43 8.79 1gxiE11 GLY 5 HA2 -0.02 0.15 0.79 -0.51 4.01 4.42 1gxiE11 GLY 5 HA3 -0.03 0.04 0.36 -0.51 4.01 3.87 1gxiE11 ASP 6 H -0.02 0.30 0.37 -0.55 8.40 8.51 1gxiE11 ASP 6 HA -0.01 0.18 0.60 -0.75 4.63 4.65 1gxiE11 ASP 6 HB2 -0.00 0.00 0.24 -0.04 2.71 2.91 1gxiE11 ASP 6 HB3 0.00 -0.06 0.25 -0.04 2.70 2.85 1gxiE11 LYS 7 H -0.01 0.12 0.24 -0.55 8.42 8.22 1gxiE11 LYS 7 HA -0.02 0.30 0.66 -0.75 4.32 4.50 1gxiE11 LYS 7 HB2 -0.01 -0.04 0.19 -0.04 1.87 1.97 1gxiE11 LYS 7 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 1gxiE11 LYS 7 HG2 -0.04 -0.03 -0.15 -0.04 1.46 1.20 1gxiE11 LYS 7 HG3 -0.03 0.07 -0.04 -0.04 1.46 1.43 1gxiE11 LYS 7 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1gxiE11 LYS 7 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.58 1gxiE11 LYS 7 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1gxiE11 LYS 7 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 1gxiE11 VAL 8 H 0.01 0.58 0.23 -0.55 8.24 8.50 1gxiE11 VAL 8 HA 0.02 0.15 0.63 -0.75 4.13 4.17 1gxiE11 VAL 8 HB 0.05 -0.04 -0.19 -0.04 2.12 1.91 1gxiE11 VAL 8 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1gxiE11 VAL 8 HG23 0.05 0.04 0.02 -0.04 0.95 1.02 1gxiE11 ARG 9 H 0.03 0.93 0.23 -0.55 8.46 9.10 1gxiE11 ARG 9 HA 0.06 0.10 0.93 -0.75 4.34 4.68 1gxiE11 ARG 9 HB2 0.03 -0.02 -0.02 -0.04 1.90 1.85 1gxiE11 ARG 9 HB3 0.02 -0.00 0.15 -0.04 1.80 1.93 1gxiE11 ARG 9 HG2 0.05 0.09 -0.36 -0.04 1.67 1.41 1gxiE11 ARG 9 HG3 0.03 -0.04 -0.13 -0.04 1.67 1.48 1gxiE11 ARG 9 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 1gxiE11 ARG 9 HD3 0.02 0.04 -0.19 -0.04 3.22 3.05 1gxiE11 ILE 10 H 0.11 0.21 0.11 -0.55 8.25 8.13 1gxiE11 ILE 10 HA -0.07 -0.01 0.39 -0.75 4.18 3.74 1gxiE11 ILE 10 HB 0.08 0.15 0.18 -0.04 1.89 2.26 1gxiE11 ILE 10 HG12 0.30 0.14 -0.01 -0.04 1.49 1.87 1gxiE11 ILE 10 HG13 0.58 -0.02 -0.07 -0.04 1.21 1.66 1gxiE11 ILE 10 HG23 -0.58 -0.11 -0.13 -0.04 0.93 0.08 1gxiE11 ILE 10 HD13 0.39 0.01 -0.14 -0.04 0.88 1.10 1gxiE11 LYS 11 H -0.06 0.88 0.36 -0.55 8.42 9.05 1gxiE11 LYS 11 HA 0.22 0.09 0.80 -0.75 4.32 4.68 1gxiE11 LYS 11 HB2 0.11 -0.03 0.16 -0.04 1.87 2.07 1gxiE11 LYS 11 HB3 0.04 0.09 0.05 -0.04 1.79 1.93 1gxiE11 LYS 11 HG2 0.00 0.10 0.08 -0.04 1.46 1.61 1gxiE11 LYS 11 HG3 0.02 -0.10 0.14 -0.04 1.46 1.47 1gxiE11 LYS 11 HD2 0.04 -0.04 0.04 -0.04 1.69 1.69 1gxiE11 LYS 11 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1gxiE11 LYS 11 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1gxiE11 LYS 11 HE3 0.00 0.23 0.04 -0.04 2.99 3.22 1gxiE11 ARG 12 H -0.12 0.15 -0.20 -0.55 8.46 7.73 1gxiE11 ARG 12 HA -0.22 0.07 0.60 -0.75 4.34 4.03 1gxiE11 ARG 12 HB2 -0.55 -0.05 -0.05 -0.04 1.90 1.21 1gxiE11 ARG 12 HB3 -0.43 0.01 -0.14 -0.04 1.80 1.19 1gxiE11 ARG 12 HG2 -0.12 0.01 0.00 -0.04 1.67 1.52 1gxiE11 ARG 12 HG3 -0.42 -0.08 -0.08 -0.04 1.67 1.06 1gxiE11 ARG 12 HD2 0.21 0.04 -0.27 -0.04 3.22 3.15 1gxiE11 ARG 12 HD3 0.00 -0.08 -0.18 -0.04 3.22 2.93 1gxiE11 THR 13 H -0.36 0.11 0.11 -0.55 8.28 7.60 1gxiE11 THR 13 HA -1.18 0.13 0.40 -0.75 4.39 2.99 1gxiE11 THR 13 HB -0.26 0.05 0.03 -0.04 4.32 4.10 1gxiE11 THR 13 HG23 -0.48 0.04 0.02 -0.04 1.22 0.75 1gxiE11 GLU 14 H -0.13 0.04 0.01 -0.55 8.60 7.98 1gxiE11 GLU 14 HA -0.04 0.14 0.52 -0.75 4.29 4.16 1gxiE11 GLU 14 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 1gxiE11 GLU 14 HB3 -0.04 0.03 0.09 -0.04 1.99 2.03 1gxiE11 GLU 14 HG2 -0.05 -0.07 0.11 -0.04 2.34 2.29 1gxiE11 GLU 14 HG3 0.00 -0.01 0.09 -0.04 2.34 2.38 1gxiE11 SER 15 H -0.01 0.78 0.12 -0.55 8.46 8.81 1gxiE11 SER 15 HA 0.15 0.07 0.40 -0.75 4.49 4.36 1gxiE11 SER 15 HB2 0.30 0.06 -0.36 -0.04 3.95 3.92 1gxiE11 SER 15 HB3 0.10 0.21 -0.40 -0.04 3.93 3.80 1gxiE11 TYR 16 H 0.02 0.13 0.09 -0.55 8.29 7.98 1gxiE11 TYR 16 HA -0.30 0.19 0.68 -0.75 4.56 4.38 1gxiE11 TYR 16 HB2 -0.53 0.03 0.03 -0.04 3.06 2.55 1gxiE11 TYR 16 HB3 -1.55 0.01 0.07 -0.04 2.98 1.47 1gxiE11 TYR 16 HD2 -1.61 0.04 0.03 -0.04 7.15 5.57 1gxiE11 TYR 16 HE2 -0.27 -0.15 0.05 -0.04 6.85 6.44 1gxiE11 TRP 17 H 0.16 0.03 -0.18 -0.55 7.97 7.44 1gxiE11 TRP 17 HA -0.25 0.22 0.65 -0.75 4.62 4.48 1gxiE11 TRP 17 HB2 -0.70 -0.02 0.02 -0.04 3.23 2.49 1gxiE11 TRP 17 HB3 -0.34 0.03 0.09 -0.04 3.23 2.97 1gxiE11 TRP 17 HD1 -0.13 0.02 0.02 -0.04 7.22 7.08 1gxiE11 TRP 17 HE1 0.14 -0.23 -0.01 -0.04 10.20 10.05 1gxiE11 TRP 17 HE3 -0.42 -0.08 -0.03 -0.04 7.59 7.02 1gxiE11 TRP 17 HZ2 0.22 0.12 0.03 -0.04 7.44 7.77 1gxiE11 TRP 17 HZ3 -0.02 -0.04 -0.11 -0.04 7.13 6.92 1gxiE11 TRP 17 HH2 0.11 0.19 -0.11 -0.04 7.19 7.34 1gxiE11 TYR 18 H 0.09 0.18 -0.35 -0.55 8.29 7.65 1gxiE11 TYR 18 HA -0.03 0.03 0.44 -0.75 4.56 4.24 1gxiE11 TYR 18 HB2 -0.03 0.12 0.10 -0.04 3.06 3.21 1gxiE11 TYR 18 HB3 -0.05 -0.03 0.10 -0.04 2.98 2.96 1gxiE11 TYR 18 HD2 -0.04 -0.03 -0.09 -0.04 7.15 6.95 1gxiE11 TYR 18 HE2 -0.03 0.00 -0.13 -0.04 6.85 6.66 1gxiE11 GLY 19 H 0.12 0.43 0.32 -0.55 8.43 8.76 1gxiE11 GLY 19 HA2 -0.14 0.05 0.66 -0.51 4.01 4.07 1gxiE11 GLY 19 HA3 -0.04 0.06 0.35 -0.51 4.01 3.87 1gxiE11 ASP 20 H 0.09 0.41 0.24 -0.55 8.40 8.59 1gxiE11 ASP 20 HA 0.07 0.09 0.65 -0.75 4.63 4.69 1gxiE11 ASP 20 HB2 0.12 0.07 -0.23 -0.04 2.71 2.64 1gxiE11 ASP 20 HB3 0.21 0.10 -0.05 -0.04 2.70 2.92 1gxiE11 VAL 21 H 0.10 0.10 0.18 -0.55 8.24 8.07 1gxiE11 VAL 21 HA 0.09 0.18 0.95 -0.75 4.13 4.61 1gxiE11 VAL 21 HB 0.04 -0.00 -0.01 -0.04 2.12 2.11 1gxiE11 VAL 21 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1gxiE11 VAL 21 HG23 0.02 -0.03 -0.22 -0.04 0.95 0.68 1gxiE11 GLY 22 H 0.02 0.37 0.25 -0.55 8.43 8.53 1gxiE11 GLY 22 HA2 -0.25 0.32 0.48 -0.51 4.01 4.05 1gxiE11 GLY 22 HA3 -0.16 -0.05 0.37 -0.51 4.01 3.67 1gxiE11 THR 23 H -0.25 0.16 0.19 -0.55 8.28 7.83 1gxiE11 THR 23 HA -0.08 0.27 0.56 -0.75 4.39 4.39 1gxiE11 THR 23 HB -0.15 -0.07 0.05 -0.04 4.32 4.11 1gxiE11 THR 23 HG23 -0.06 0.04 -0.24 -0.04 1.22 0.91 1gxiE11 VAL 24 H -0.05 0.58 0.27 -0.55 8.24 8.49 1gxiE11 VAL 24 HA -0.05 0.11 0.69 -0.75 4.13 4.13 1gxiE11 VAL 24 HB -0.02 -0.12 0.49 -0.04 2.12 2.42 1gxiE11 VAL 24 HG13 -0.01 -0.03 0.01 -0.04 0.97 0.90 1gxiE11 VAL 24 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 1gxiE11 ALA 25 H -0.10 0.51 0.49 -0.55 8.40 8.76 1gxiE11 ALA 25 HA -0.06 0.12 0.59 -0.75 4.34 4.23 1gxiE11 ALA 25 HB3 -0.11 0.02 -0.02 -0.04 1.41 1.26 1gxiE11 SER 26 H -0.04 0.03 -0.21 -0.55 8.46 7.70 1gxiE11 SER 26 HA -0.02 -0.00 0.51 -0.75 4.49 4.22 1gxiE11 SER 26 HB2 0.00 0.04 -0.08 -0.04 3.95 3.86 1gxiE11 SER 26 HB3 0.01 0.16 0.30 -0.04 3.93 4.36 1gxiE11 VAL 27 H -0.02 0.17 -0.34 -0.55 8.24 7.50 1gxiE11 VAL 27 HA -0.01 0.12 0.42 -0.75 4.13 3.91 1gxiE11 VAL 27 HB -0.02 0.04 0.12 -0.04 2.12 2.23 1gxiE11 VAL 27 HG13 -0.01 0.02 0.05 -0.04 0.97 0.99 1gxiE11 VAL 27 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.80 1gxiE11 GLU 28 H -0.01 0.52 -0.24 -0.55 8.60 8.33 1gxiE11 GLU 28 HA -0.01 0.17 0.67 -0.75 4.29 4.37 1gxiE11 GLU 28 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 1gxiE11 GLU 28 HB3 -0.02 0.12 -0.16 -0.04 1.99 1.88 1gxiE11 GLU 28 HG2 -0.02 0.04 -0.23 -0.04 2.34 2.08 1gxiE11 GLU 28 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1gxiE11 LYS 29 H -0.00 0.20 0.09 -0.55 8.42 8.15 1gxiE11 LYS 29 HA 0.01 0.12 0.46 -0.75 4.32 4.16 1gxiE11 LYS 29 HB2 0.00 0.03 0.09 -0.04 1.87 1.96 1gxiE11 LYS 29 HB3 0.01 0.03 0.17 -0.04 1.79 1.96 1gxiE11 LYS 29 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 1gxiE11 LYS 29 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1gxiE11 LYS 29 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 1gxiE11 LYS 29 HD3 -0.00 -0.04 -0.20 -0.04 1.68 1.39 1gxiE11 LYS 29 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1gxiE11 LYS 29 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1gxiE11 SER 30 H 0.01 0.15 -0.50 -0.55 8.46 7.57 1gxiE11 SER 30 HA 0.02 0.16 0.52 -0.75 4.49 4.43 1gxiE11 SER 30 HB2 0.01 0.14 0.20 -0.04 3.95 4.25 1gxiE11 SER 30 HB3 0.01 -0.03 0.00 -0.04 3.93 3.87 1gxiE11 GLY 31 H 0.01 0.10 -0.66 -0.55 8.43 7.34 1gxiE11 GLY 31 HA2 0.01 -0.01 0.32 -0.51 4.01 3.81 1gxiE11 GLY 31 HA3 0.01 0.11 0.50 -0.51 4.01 4.12 1gxiE11 ILE 32 H 0.01 0.41 -0.57 -0.55 8.25 7.55 1gxiE11 ILE 32 HA 0.02 0.13 0.58 -0.75 4.18 4.16 1gxiE11 ILE 32 HB 0.09 -0.06 -0.06 -0.04 1.89 1.81 1gxiE11 ILE 32 HG12 0.03 0.01 -0.33 -0.04 1.49 1.17 1gxiE11 ILE 32 HG13 0.04 0.14 -0.10 -0.04 1.21 1.25 1gxiE11 ILE 32 HG23 0.07 -0.01 0.09 -0.04 0.93 1.05 1gxiE11 ILE 32 HD13 0.06 0.00 0.01 -0.04 0.88 0.92 1gxiE11 LEU 33 H 0.03 0.14 0.09 -0.55 8.37 8.09 1gxiE11 LEU 33 HA -0.13 0.12 0.50 -0.75 4.35 4.09 1gxiE11 LEU 33 HB2 -0.05 0.02 0.07 -0.04 1.64 1.65 1gxiE11 LEU 33 HB3 -0.00 -0.01 0.08 -0.04 1.64 1.67 1gxiE11 LEU 33 HG -0.65 -0.01 -0.10 -0.04 1.64 0.84 1gxiE11 LEU 33 HD13 -0.15 0.00 0.07 -0.04 0.93 0.81 1gxiE11 LEU 33 HD23 0.05 0.00 -0.00 -0.04 0.89 0.90 1gxiE11 TYR 34 H 0.06 0.07 -0.23 -0.55 8.29 7.65 1gxiE11 TYR 34 HA 0.06 0.11 0.55 -0.75 4.56 4.52 1gxiE11 TYR 34 HB2 0.04 -0.04 0.05 -0.04 3.06 3.06 1gxiE11 TYR 34 HB3 0.07 0.14 -0.27 -0.04 2.98 2.88 1gxiE11 TYR 34 HD2 0.06 -0.08 -0.11 -0.04 7.15 6.98 1gxiE11 TYR 34 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1gxiE11 PRO 35 HA 0.04 0.10 0.44 -0.51 4.44 4.50 1gxiE11 PRO 35 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 1gxiE11 PRO 35 HB3 0.01 0.22 0.06 -0.04 2.02 2.27 1gxiE11 PRO 35 HG2 0.05 -0.13 0.13 -0.04 2.03 2.05 1gxiE11 PRO 35 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 1gxiE11 PRO 35 HD2 0.01 0.08 0.34 -0.04 3.68 4.07 1gxiE11 PRO 35 HD3 -0.05 0.25 -0.30 -0.04 3.65 3.50 1gxiE11 VAL 36 H 0.12 0.46 0.01 -0.55 8.24 8.28 1gxiE11 VAL 36 HA 0.05 0.06 0.62 -0.75 4.13 4.11 1gxiE11 VAL 36 HB 0.17 -0.04 -0.04 -0.04 2.12 2.18 1gxiE11 VAL 36 HG13 0.15 -0.01 -0.21 -0.04 0.97 0.86 1gxiE11 VAL 36 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 1gxiE11 ILE 37 H -0.00 0.19 0.15 -0.55 8.25 8.04 1gxiE11 ILE 37 HA -0.12 0.30 0.56 -0.75 4.18 4.17 1gxiE11 ILE 37 HB -0.05 -0.05 -0.12 -0.04 1.89 1.64 1gxiE11 ILE 37 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.32 1gxiE11 ILE 37 HG13 -0.03 -0.01 -0.24 -0.04 1.21 0.88 1gxiE11 ILE 37 HG23 -0.09 -0.00 -0.26 -0.04 0.93 0.54 1gxiE11 ILE 37 HD13 0.00 0.03 -0.13 -0.04 0.88 0.75 1gxiE11 VAL 38 H -0.24 0.54 0.27 -0.55 8.24 8.26 1gxiE11 VAL 38 HA -0.22 0.18 0.92 -0.75 4.13 4.25 1gxiE11 VAL 38 HB 0.12 0.02 -0.07 -0.04 2.12 2.15 1gxiE11 VAL 38 HG13 -0.30 0.05 -0.22 -0.04 0.97 0.45 1gxiE11 VAL 38 HG23 0.07 -0.05 -0.47 -0.04 0.95 0.46 1gxiE11 ARG 39 H -0.46 0.44 0.30 -0.55 8.46 8.19 1gxiE11 ARG 39 HA -0.56 0.10 0.51 -0.75 4.34 3.63 1gxiE11 ARG 39 HB2 -0.28 0.08 0.19 -0.04 1.90 1.85 1gxiE11 ARG 39 HB3 -0.35 -0.38 0.11 -0.04 1.80 1.14 1gxiE11 ARG 39 HG2 -0.24 0.13 0.09 -0.04 1.67 1.61 1gxiE11 ARG 39 HG3 -0.21 0.02 0.06 -0.04 1.67 1.51 1gxiE11 ARG 39 HD2 -0.13 -0.03 -0.04 -0.04 3.22 2.98 1gxiE11 ARG 39 HD3 -0.10 0.05 -0.01 -0.04 3.22 3.12 1gxiE11 PHE 40 H -0.48 0.32 0.21 -0.55 8.34 7.83 1gxiE11 PHE 40 HA -0.25 0.22 0.65 -0.75 4.62 4.48 1gxiE11 PHE 40 HB2 -1.02 -0.01 -0.08 -0.04 3.15 2.00 1gxiE11 PHE 40 HB3 -0.74 -0.11 0.18 -0.04 3.06 2.34 1gxiE11 PHE 40 HD2 -1.14 0.17 0.01 -0.04 7.28 6.28 1gxiE11 PHE 40 HE2 -0.35 -0.07 -0.02 -0.04 7.38 6.89 1gxiE11 PHE 40 HZ -0.24 -0.08 -0.10 -0.04 7.32 6.86 1gxiE11 ASP 41 H 0.15 0.12 0.16 -0.55 8.40 8.27 1gxiE11 ASP 41 HA 0.04 0.16 0.63 -0.75 4.63 4.71 1gxiE11 ASP 41 HB2 0.15 -0.01 0.09 -0.04 2.71 2.90 1gxiE11 ASP 41 HB3 0.12 0.04 0.03 -0.04 2.70 2.85 1gxiE11 ARG 42 H 0.40 0.02 0.04 -0.55 8.46 8.37 1gxiE11 ARG 42 HA -0.36 0.10 0.35 -0.75 4.34 3.68 1gxiE11 ARG 42 HB2 0.34 -0.02 0.14 -0.04 1.90 2.32 1gxiE11 ARG 42 HB3 0.17 0.05 0.04 -0.04 1.80 2.02 1gxiE11 ARG 42 HG2 0.18 -0.02 -0.00 -0.04 1.67 1.79 1gxiE11 ARG 42 HG3 0.27 -0.02 0.08 -0.04 1.67 1.95 1gxiE11 ARG 42 HD2 0.10 -0.01 0.02 -0.04 3.22 3.29 1gxiE11 ARG 42 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 1gxiE11 VAL 43 H 0.61 0.14 -0.02 -0.55 8.24 8.41 1gxiE11 VAL 43 HA -0.02 0.08 0.67 -0.75 4.13 4.10 1gxiE11 VAL 43 HB -0.23 -0.04 0.07 -0.04 2.12 1.88 1gxiE11 VAL 43 HG13 -0.15 0.06 0.15 -0.04 0.97 0.98 1gxiE11 VAL 43 HG23 -0.08 -0.01 0.01 -0.04 0.95 0.82 1gxiE11 ASN 44 H -0.14 0.24 0.29 -0.55 8.53 8.38 1gxiE11 ASN 44 HA 0.08 0.04 0.51 -0.75 4.76 4.63 1gxiE11 ASN 44 HB2 0.14 -0.11 -0.93 -0.04 2.88 1.94 1gxiE11 ASN 44 HB3 -0.06 0.23 -0.45 -0.04 2.79 2.46 1gxiE11 ASN 44 HD21 0.02 0.06 -0.09 -0.04 7.03 6.98 1gxiE11 ASN 44 HD22 -0.01 -0.08 -0.01 -0.04 7.74 7.60 1gxiE11 TYR 45 H -0.33 0.32 0.24 -0.55 8.29 7.97 1gxiE11 TYR 45 HA 0.07 0.12 0.56 -0.75 4.56 4.55 1gxiE11 TYR 45 HB2 0.07 -0.08 0.19 -0.04 3.06 3.20 1gxiE11 TYR 45 HB3 0.08 0.07 0.15 -0.04 2.98 3.25 1gxiE11 TYR 45 HD2 0.09 -0.02 0.11 -0.04 7.15 7.29 1gxiE11 TYR 45 HE2 0.11 -0.07 0.00 -0.04 6.85 6.85 1gxiE11 ASN 46 H 0.29 0.12 0.14 -0.55 8.53 8.54 1gxiE11 ASN 46 HA 0.13 0.12 0.52 -0.75 4.76 4.77 1gxiE11 ASN 46 HB2 0.01 -0.01 0.17 -0.04 2.88 3.00 1gxiE11 ASN 46 HB3 0.06 0.02 0.00 -0.04 2.79 2.84 1gxiE11 ASN 46 HD21 0.05 0.03 -0.05 -0.04 7.03 7.02 1gxiE11 ASN 46 HD22 0.04 0.03 -0.04 -0.04 7.74 7.74 1gxiE11 GLY 47 H 0.13 0.27 0.10 -0.55 8.43 8.38 1gxiE11 GLY 47 HA2 0.11 0.08 0.39 -0.51 4.01 4.08 1gxiE11 GLY 47 HA3 0.11 -0.08 0.36 -0.51 4.01 3.88 1gxiE11 PHE 48 H 0.18 0.54 -0.05 -0.55 8.34 8.45 1gxiE11 PHE 48 HA 0.01 0.19 0.80 -0.75 4.62 4.87 1gxiE11 PHE 48 HB2 0.01 -0.04 -0.21 -0.04 3.15 2.87 1gxiE11 PHE 48 HB3 0.00 0.03 -0.00 -0.04 3.06 3.05 1gxiE11 PHE 48 HD2 0.00 0.04 0.04 -0.04 7.28 7.32 1gxiE11 PHE 48 HE2 0.00 0.00 0.02 -0.04 7.38 7.37 1gxiE11 PHE 48 HZ 0.00 -0.00 0.02 -0.04 7.32 7.30 1gxiE11 SER 49 H 0.04 0.13 0.10 -0.55 8.46 8.19 1gxiE11 SER 49 HA -0.03 0.17 0.68 -0.75 4.49 4.56 1gxiE11 SER 49 HB2 0.06 0.03 0.05 -0.04 3.95 4.06 1gxiE11 SER 49 HB3 0.05 -0.04 -0.05 -0.04 3.93 3.85 1gxiE11 GLY 50 H -0.08 0.14 -0.09 -0.55 8.43 7.84 1gxiE11 GLY 50 HA2 -0.05 0.16 0.60 -0.51 4.01 4.20 1gxiE11 GLY 50 HA3 -0.08 0.09 0.23 -0.51 4.01 3.73 1gxiE11 SER 51 H -0.04 0.21 0.01 -0.55 8.46 8.09 1gxiE11 SER 51 HA -0.01 0.10 0.36 -0.75 4.49 4.20 1gxiE11 SER 51 HB2 -0.04 0.03 0.14 -0.04 3.95 4.04 1gxiE11 SER 51 HB3 -0.02 0.04 0.05 -0.04 3.93 3.95 1gxiE11 ALA 52 H 0.03 0.51 -0.02 -0.55 8.40 8.37 1gxiE11 ALA 52 HA 0.00 0.13 0.46 -0.75 4.34 4.18 1gxiE11 ALA 52 HB3 0.13 0.01 -0.08 -0.04 1.41 1.42 1gxiE11 SER 53 H 0.04 0.07 -0.37 -0.55 8.46 7.65 1gxiE11 SER 53 HA 0.06 0.23 0.49 -0.75 4.49 4.52 1gxiE11 SER 53 HB2 0.07 -0.06 0.01 -0.04 3.95 3.93 1gxiE11 SER 53 HB3 0.05 -0.02 0.11 -0.04 3.93 4.02 1gxiE11 GLY 54 H 0.03 0.16 -0.71 -0.55 8.43 7.37 1gxiE11 GLY 54 HA2 -0.00 0.00 0.24 -0.51 4.01 3.74 1gxiE11 GLY 54 HA3 0.01 0.11 0.50 -0.51 4.01 4.12 1gxiE11 VAL 55 H 0.03 0.16 0.07 -0.55 8.24 7.96 1gxiE11 VAL 55 HA 0.08 0.11 0.83 -0.75 4.13 4.39 1gxiE11 VAL 55 HB 0.13 -0.01 -0.03 -0.04 2.12 2.17 1gxiE11 VAL 55 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 1gxiE11 VAL 55 HG23 0.02 0.01 -0.10 -0.04 0.95 0.85 1gxiE11 ASN 56 H 0.10 0.05 0.12 -0.55 8.53 8.26 1gxiE11 ASN 56 HA 0.39 0.24 0.85 -0.75 4.76 5.48 1gxiE11 ASN 56 HB2 0.05 -0.05 0.07 -0.04 2.88 2.90 1gxiE11 ASN 56 HB3 0.11 0.12 0.03 -0.04 2.79 3.00 1gxiE11 ASN 56 HD21 -0.04 0.02 0.01 -0.04 7.03 6.98 1gxiE11 ASN 56 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.63 1gxiE11 THR 57 H 0.02 0.02 0.11 -0.55 8.28 7.88 1gxiE11 THR 57 HA -0.15 0.32 0.62 -0.75 4.39 4.43 1gxiE11 THR 57 HB -0.08 -0.00 -0.09 -0.04 4.32 4.10 1gxiE11 THR 57 HG23 -0.11 0.02 -0.09 -0.04 1.22 1.00 1gxiE11 ASN 58 H -0.08 0.40 0.28 -0.55 8.53 8.58 1gxiE11 ASN 58 HA -0.06 0.09 0.64 -0.75 4.76 4.68 1gxiE11 ASN 58 HB2 0.14 0.06 -0.04 -0.04 2.88 2.99 1gxiE11 ASN 58 HB3 -0.71 -0.01 0.04 -0.04 2.79 2.07 1gxiE11 ASN 58 HD21 -0.14 0.03 -0.19 -0.04 7.03 6.68 1gxiE11 ASN 58 HD22 0.18 0.08 -0.05 -0.04 7.74 7.91 1gxiE11 ASN 59 H -0.11 0.19 0.06 -0.55 8.53 8.12 1gxiE11 ASN 59 HA -0.08 0.16 0.47 -0.75 4.76 4.56 1gxiE11 ASN 59 HB2 -0.02 -0.01 -0.08 -0.04 2.88 2.74 1gxiE11 ASN 59 HB3 0.02 -0.01 0.07 -0.04 2.79 2.83 1gxiE11 ASN 59 HD21 0.05 -0.08 -0.05 -0.04 7.03 6.90 1gxiE11 ASN 59 HD22 0.08 0.28 -0.03 -0.04 7.74 8.03 1gxiE11 PHE 60 H 0.13 0.92 0.14 -0.55 8.34 8.98 1gxiE11 PHE 60 HA 0.17 0.12 0.57 -0.75 4.62 4.72 1gxiE11 PHE 60 HB2 0.10 0.04 -0.08 -0.04 3.15 3.16 1gxiE11 PHE 60 HB3 0.11 -0.10 -0.10 -0.04 3.06 2.92 1gxiE11 PHE 60 HD2 0.13 0.02 -0.19 -0.04 7.28 7.20 1gxiE11 PHE 60 HE2 0.24 0.03 -0.14 -0.04 7.38 7.48 1gxiE11 PHE 60 HZ -0.06 -0.03 -0.12 -0.04 7.32 7.07 1gxiE11 ALA 61 H 0.28 0.18 0.09 -0.55 8.40 8.41 1gxiE11 ALA 61 HA 0.06 0.18 0.83 -0.75 4.34 4.66 1gxiE11 ALA 61 HB3 0.06 0.04 0.15 -0.04 1.41 1.62 1gxiE11 GLU 62 H 0.06 0.26 0.10 -0.55 8.60 8.47 1gxiE11 GLU 62 HA 0.05 0.01 0.29 -0.75 4.29 3.88 1gxiE11 GLU 62 HB2 0.03 0.00 0.14 -0.04 2.09 2.23 1gxiE11 GLU 62 HB3 0.00 0.04 0.09 -0.04 1.99 2.09 1gxiE11 GLU 62 HG2 0.02 -0.06 0.10 -0.04 2.34 2.37 1gxiE11 GLU 62 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1gxiE11 ASN 63 H 0.00 0.10 -0.33 -0.55 8.53 7.76 1gxiE11 ASN 63 HA -0.00 0.10 0.47 -0.75 4.76 4.57 1gxiE11 ASN 63 HB2 -0.01 -0.01 0.08 -0.04 2.88 2.91 1gxiE11 ASN 63 HB3 -0.00 -0.01 0.08 -0.04 2.79 2.82 1gxiE11 ASN 63 HD21 -0.01 0.02 -0.58 -0.04 7.03 6.42 1gxiE11 ASN 63 HD22 -0.00 0.00 -0.08 -0.04 7.74 7.62 1gxiE11 GLU 64 H -0.01 0.65 0.12 -0.55 8.60 8.81 1gxiE11 GLU 64 HA -0.03 0.18 0.40 -0.75 4.29 4.08 1gxiE11 GLU 64 HB2 -0.14 -0.05 -0.08 -0.04 2.09 1.78 1gxiE11 GLU 64 HB3 -0.13 -0.08 -0.27 -0.04 1.99 1.47 1gxiE11 GLU 64 HG2 -0.01 0.10 0.12 -0.04 2.34 2.51 1gxiE11 GLU 64 HG3 -0.05 -0.10 0.03 -0.04 2.34 2.18 1gxiE11 LEU 65 H -0.00 0.23 -0.62 -0.55 8.37 7.43 1gxiE11 LEU 65 HA -0.00 0.03 0.48 -0.75 4.35 4.10 1gxiE11 LEU 65 HB2 0.04 0.10 0.03 -0.04 1.64 1.77 1gxiE11 LEU 65 HB3 0.05 -0.04 -0.16 -0.04 1.64 1.45 1gxiE11 LEU 65 HG 0.12 -0.07 -0.22 -0.04 1.64 1.43 1gxiE11 LEU 65 HD13 0.20 0.01 -0.19 -0.04 0.93 0.91 1gxiE11 LEU 65 HD23 -0.02 0.02 -0.44 -0.04 0.89 0.41 1gxiE11 GLU 66 H 0.01 0.35 -0.09 -0.55 8.60 8.32 1gxiE11 GLU 66 HA 0.01 0.14 0.65 -0.75 4.29 4.34 1gxiE11 GLU 66 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 1gxiE11 GLU 66 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1gxiE11 GLU 66 HG2 0.01 0.03 -0.09 -0.04 2.34 2.25 1gxiE11 GLU 66 HG3 0.01 0.12 0.01 -0.04 2.34 2.44 1gxiE11 LEU 67 H 0.01 0.21 0.11 -0.55 8.37 8.14 1gxiE11 LEU 67 HA 0.01 -0.10 0.34 -0.75 4.35 3.85 1gxiE11 LEU 67 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 1gxiE11 LEU 67 HB3 0.01 0.05 -0.07 -0.04 1.64 1.58 1gxiE11 LEU 67 HG 0.01 -0.12 -0.09 -0.04 1.64 1.39 1gxiE11 LEU 67 HD13 0.01 0.03 -0.20 -0.04 0.93 0.72 1gxiE11 LEU 67 HD23 0.00 -0.03 -0.32 -0.04 0.89 0.51 1gxiE11 VAL 68 H 0.01 -0.09 0.15 -0.55 8.24 7.76 1gxiE11 VAL 68 HA 0.00 0.16 0.70 -0.75 4.13 4.24 1gxiE11 VAL 68 HB 0.01 0.09 0.13 -0.04 2.12 2.30 1gxiE11 VAL 68 HG13 0.01 -0.01 0.04 -0.04 0.97 0.96 1gxiE11 VAL 68 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 1gxiE11 GLN 69 H 0.00 0.04 0.14 -0.55 8.47 8.11 1gxiE11 GLN 69 HA -0.00 0.23 0.80 -0.75 4.36 4.63 1gxiE11 GLN 69 HB2 -0.00 0.04 0.19 -0.04 2.15 2.34 1gxiE11 GLN 69 HB3 -0.01 -0.10 0.32 -0.04 2.02 2.19 1gxiE11 GLN 69 HG2 -0.00 0.09 0.01 -0.04 2.40 2.45 1gxiE11 GLN 69 HG3 -0.01 0.04 0.04 -0.04 2.39 2.42 1gxiE11 GLN 69 HE21 -0.01 0.36 0.08 -0.04 6.97 7.35 1gxiE11 GLN 69 HE22 -0.01 -0.01 -0.09 -0.04 7.69 7.54 1gxiE11 ALA 70 H -0.00 0.31 -0.01 -0.55 8.40 8.15 1gxiE11 ALA 70 HA -0.00 0.07 0.33 -0.75 4.34 3.99 1gxiE11 ALA 70 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1gxiE11 ALA 71 H -0.00 0.58 -0.12 -0.55 8.40 8.32 1gxiE11 ALA 71 HA -0.01 0.12 0.10 -0.75 4.34 3.79 1gxiE11 ALA 71 HB3 -0.01 0.03 -0.42 -0.04 1.41 0.97 1gxiE11 ALA 72 H -0.00 0.69 -0.02 -0.55 8.40 8.52 1gxiE11 ALA 72 HA -0.00 -0.02 0.72 -0.75 4.34 4.28 1gxiE11 ALA 72 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1gxiE11 LYS 73 H -0.01 0.17 -0.01 -0.55 8.42 8.02 1gxiE11 LYS 73 HA -0.00 0.19 0.51 -0.75 4.32 4.26 1gxiE11 LYS 73 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1gxiE11 LYS 73 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1gxiE11 LYS 73 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 1gxiE11 LYS 73 HG3 -0.01 -0.05 -0.30 -0.04 1.46 1.07 1gxiE11 LYS 73 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1gxiE11 LYS 73 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1gxiE11 LYS 73 HE2 -0.01 0.25 0.09 -0.04 2.99 3.28 1gxiE11 LYS 73 HE3 -0.01 -0.07 0.06 -0.04 2.99 2.94