============================================================================= 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 7.197 -5.705 -10.281 -99.200 -91.000 TRP 17 1.040 4.020 -3.453 -5.813 -99.200 -91.000 TRP6 17 1.020 2.346 -4.747 -4.753 -99.200 -91.000 TYR 18 0.840 12.953 -5.418 0.122 -99.200 -91.000 TYR 34 0.840 -3.070 -9.916 7.275 -99.200 -91.000 PHE 40 1.000 1.493 -1.263 -3.474 -99.200 -91.000 TYR 45 0.840 0.585 -0.764 -15.074 -99.200 -91.000 PHE 48 1.000 -2.909 -14.145 -23.565 -99.200 -91.000 PHE 60 1.000 1.792 -3.942 1.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxiE1 ALA 1 HA 0.00 -0.10 0.19 -0.75 4.34 3.68 1gxiE1 ALA 1 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1gxiE1 LEU 2 H 0.00 -0.01 0.07 -0.55 8.37 7.89 1gxiE1 LEU 2 HA -0.00 0.15 0.61 -0.75 4.35 4.35 1gxiE1 LEU 2 HB2 -0.01 -0.16 0.27 -0.04 1.64 1.70 1gxiE1 LEU 2 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 1gxiE1 LEU 2 HG -0.01 0.02 0.09 -0.04 1.64 1.70 1gxiE1 LEU 2 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1gxiE1 LEU 2 HD23 0.00 0.03 -0.04 -0.04 0.89 0.85 1gxiE1 ASN 3 H -0.01 0.07 0.20 -0.55 8.53 8.25 1gxiE1 ASN 3 HA -0.00 0.22 0.76 -0.75 4.76 4.99 1gxiE1 ASN 3 HB2 -0.01 0.06 -0.00 -0.04 2.88 2.88 1gxiE1 ASN 3 HB3 -0.01 -0.04 0.17 -0.04 2.79 2.87 1gxiE1 ASN 3 HD21 -0.01 0.01 -0.31 -0.04 7.03 6.69 1gxiE1 ASN 3 HD22 -0.01 0.05 -0.12 -0.04 7.74 7.62 1gxiE1 ARG 4 H -0.01 0.25 0.13 -0.55 8.46 8.28 1gxiE1 ARG 4 HA -0.01 0.34 0.85 -0.75 4.34 4.77 1gxiE1 ARG 4 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 1gxiE1 ARG 4 HB3 -0.00 -0.09 0.00 -0.04 1.80 1.66 1gxiE1 ARG 4 HG2 -0.00 0.00 0.11 -0.04 1.67 1.74 1gxiE1 ARG 4 HG3 -0.01 0.02 0.16 -0.04 1.67 1.80 1gxiE1 ARG 4 HD2 -0.00 0.04 -0.12 -0.04 3.22 3.10 1gxiE1 ARG 4 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23 1gxiE1 GLY 5 H -0.03 0.15 0.19 -0.55 8.43 8.19 1gxiE1 GLY 5 HA2 -0.02 0.23 0.55 -0.51 4.01 4.25 1gxiE1 GLY 5 HA3 -0.04 -0.02 0.31 -0.51 4.01 3.75 1gxiE1 ASP 6 H -0.02 0.17 0.02 -0.55 8.40 8.02 1gxiE1 ASP 6 HA -0.03 0.25 0.49 -0.75 4.63 4.59 1gxiE1 ASP 6 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.72 1gxiE1 ASP 6 HB3 -0.02 0.03 0.28 -0.04 2.70 2.95 1gxiE1 LYS 7 H -0.04 0.56 -0.18 -0.55 8.42 8.21 1gxiE1 LYS 7 HA -0.08 -0.03 0.58 -0.75 4.32 4.04 1gxiE1 LYS 7 HB2 -0.08 0.02 -0.15 -0.04 1.87 1.62 1gxiE1 LYS 7 HB3 -0.05 0.07 0.13 -0.04 1.79 1.90 1gxiE1 LYS 7 HG2 -0.04 -0.06 0.00 -0.04 1.46 1.32 1gxiE1 LYS 7 HG3 -0.05 0.04 -0.05 -0.04 1.46 1.36 1gxiE1 LYS 7 HD2 -0.04 0.04 -0.07 -0.04 1.69 1.58 1gxiE1 LYS 7 HD3 -0.06 -0.03 -0.12 -0.04 1.68 1.43 1gxiE1 LYS 7 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.90 1gxiE1 LYS 7 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 1gxiE1 VAL 8 H -0.08 0.06 0.24 -0.55 8.24 7.90 1gxiE1 VAL 8 HA -0.05 0.25 0.81 -0.75 4.13 4.39 1gxiE1 VAL 8 HB -0.06 0.01 -0.21 -0.04 2.12 1.81 1gxiE1 VAL 8 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.78 1gxiE1 VAL 8 HG23 -0.09 -0.04 -0.11 -0.04 0.95 0.66 1gxiE1 ARG 9 H -0.05 0.80 0.29 -0.55 8.46 8.95 1gxiE1 ARG 9 HA -0.04 0.10 0.86 -0.75 4.34 4.51 1gxiE1 ARG 9 HB2 -0.03 0.02 0.02 -0.04 1.90 1.87 1gxiE1 ARG 9 HB3 -0.03 -0.07 0.14 -0.04 1.80 1.81 1gxiE1 ARG 9 HG2 -0.02 0.04 -0.34 -0.04 1.67 1.31 1gxiE1 ARG 9 HG3 -0.02 -0.03 -0.41 -0.04 1.67 1.17 1gxiE1 ARG 9 HD2 -0.03 -0.02 -0.11 -0.04 3.22 3.03 1gxiE1 ARG 9 HD3 -0.03 -0.02 -0.11 -0.04 3.22 3.01 1gxiE1 ILE 10 H -0.04 0.22 0.25 -0.55 8.25 8.13 1gxiE1 ILE 10 HA -0.17 0.07 0.47 -0.75 4.18 3.79 1gxiE1 ILE 10 HB 0.20 0.18 0.20 -0.04 1.89 2.43 1gxiE1 ILE 10 HG12 0.37 -0.02 -0.09 -0.04 1.49 1.71 1gxiE1 ILE 10 HG13 -1.09 -0.04 -0.08 -0.04 1.21 -0.05 1gxiE1 ILE 10 HG23 0.37 -0.07 -0.18 -0.04 0.93 1.00 1gxiE1 ILE 10 HD13 -0.10 -0.02 -0.17 -0.04 0.88 0.55 1gxiE1 LYS 11 H 0.06 0.93 0.32 -0.55 8.42 9.17 1gxiE1 LYS 11 HA 0.22 0.01 0.78 -0.75 4.32 4.58 1gxiE1 LYS 11 HB2 0.06 0.08 0.03 -0.04 1.87 2.00 1gxiE1 LYS 11 HB3 0.11 -0.01 0.14 -0.04 1.79 1.99 1gxiE1 LYS 11 HG2 -0.00 0.06 -0.40 -0.04 1.46 1.07 1gxiE1 LYS 11 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.34 1gxiE1 LYS 11 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 1gxiE1 LYS 11 HD3 -0.17 -0.05 0.03 -0.04 1.68 1.45 1gxiE1 LYS 11 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 1gxiE1 LYS 11 HE3 -0.17 -0.01 -0.02 -0.04 2.99 2.75 1gxiE1 ARG 12 H 0.30 0.08 -0.26 -0.55 8.46 8.03 1gxiE1 ARG 12 HA 0.14 0.13 0.54 -0.75 4.34 4.40 1gxiE1 ARG 12 HB2 0.32 0.01 -0.04 -0.04 1.90 2.15 1gxiE1 ARG 12 HB3 0.13 -0.13 -0.15 -0.04 1.80 1.60 1gxiE1 ARG 12 HG2 0.02 -0.04 -0.17 -0.04 1.67 1.44 1gxiE1 ARG 12 HG3 0.14 0.02 -0.01 -0.04 1.67 1.78 1gxiE1 ARG 12 HD2 0.22 -0.05 -0.07 -0.04 3.22 3.28 1gxiE1 ARG 12 HD3 0.02 0.16 -0.08 -0.04 3.22 3.27 1gxiE1 THR 13 H -0.19 0.07 -0.20 -0.55 8.28 7.41 1gxiE1 THR 13 HA -2.18 0.04 0.31 -0.75 4.39 1.80 1gxiE1 THR 13 HB -0.26 -0.00 0.34 -0.04 4.32 4.36 1gxiE1 THR 13 HG23 -0.30 -0.00 -0.02 -0.04 1.22 0.85 1gxiE1 GLU 14 H -0.17 0.23 -0.20 -0.55 8.60 7.92 1gxiE1 GLU 14 HA -0.14 0.12 0.49 -0.75 4.29 4.01 1gxiE1 GLU 14 HB2 -0.08 -0.01 0.14 -0.04 2.09 2.10 1gxiE1 GLU 14 HB3 -0.09 0.03 0.11 -0.04 1.99 2.00 1gxiE1 GLU 14 HG2 -0.09 0.03 0.00 -0.04 2.34 2.24 1gxiE1 GLU 14 HG3 -0.10 0.00 0.01 -0.04 2.34 2.21 1gxiE1 SER 15 H -0.14 0.67 0.22 -0.55 8.46 8.66 1gxiE1 SER 15 HA -0.28 0.12 0.50 -0.75 4.49 4.08 1gxiE1 SER 15 HB2 -0.01 0.16 -0.29 -0.04 3.95 3.76 1gxiE1 SER 15 HB3 0.04 -0.08 -0.27 -0.04 3.93 3.58 1gxiE1 TYR 16 H -0.67 0.20 0.12 -0.55 8.29 7.39 1gxiE1 TYR 16 HA -0.22 0.18 0.64 -0.75 4.56 4.40 1gxiE1 TYR 16 HB2 -0.44 0.01 0.07 -0.04 3.06 2.67 1gxiE1 TYR 16 HB3 -1.00 0.04 0.07 -0.04 2.98 2.04 1gxiE1 TYR 16 HD2 -0.12 0.07 0.06 -0.04 7.15 7.12 1gxiE1 TYR 16 HE2 0.03 -0.05 0.02 -0.04 6.85 6.80 1gxiE1 TRP 17 H -0.22 -0.01 -0.26 -0.55 7.97 6.92 1gxiE1 TRP 17 HA -0.05 0.22 0.69 -0.75 4.62 4.72 1gxiE1 TRP 17 HB2 -0.07 -0.03 -0.01 -0.04 3.23 3.08 1gxiE1 TRP 17 HB3 0.12 0.04 0.10 -0.04 3.23 3.45 1gxiE1 TRP 17 HD1 -0.02 0.06 -0.08 -0.04 7.22 7.13 1gxiE1 TRP 17 HE1 0.11 0.53 0.03 -0.04 10.20 10.83 1gxiE1 TRP 17 HE3 -0.32 -0.03 -0.09 -0.04 7.59 7.11 1gxiE1 TRP 17 HZ2 -0.09 0.08 -0.03 -0.04 7.44 7.36 1gxiE1 TRP 17 HZ3 -0.39 0.00 -0.12 -0.04 7.13 6.59 1gxiE1 TRP 17 HH2 -0.20 0.02 -0.09 -0.04 7.19 6.87 1gxiE1 TYR 18 H 0.16 0.19 -0.32 -0.55 8.29 7.77 1gxiE1 TYR 18 HA 0.08 0.01 0.48 -0.75 4.56 4.37 1gxiE1 TYR 18 HB2 0.01 -0.00 0.07 -0.04 3.06 3.10 1gxiE1 TYR 18 HB3 0.00 0.07 0.13 -0.04 2.98 3.14 1gxiE1 TYR 18 HD2 0.03 -0.10 -0.04 -0.04 7.15 7.01 1gxiE1 TYR 18 HE2 0.02 0.06 -0.22 -0.04 6.85 6.67 1gxiE1 GLY 19 H 0.01 0.51 0.40 -0.55 8.43 8.81 1gxiE1 GLY 19 HA2 -0.17 0.07 0.63 -0.51 4.01 4.04 1gxiE1 GLY 19 HA3 -0.15 0.02 0.30 -0.51 4.01 3.68 1gxiE1 ASP 20 H 0.10 0.40 0.12 -0.55 8.40 8.47 1gxiE1 ASP 20 HA 0.04 0.12 0.83 -0.75 4.63 4.87 1gxiE1 ASP 20 HB2 0.13 -0.02 -0.13 -0.04 2.71 2.66 1gxiE1 ASP 20 HB3 0.26 0.09 0.08 -0.04 2.70 3.08 1gxiE1 VAL 21 H 0.01 0.12 0.19 -0.55 8.24 8.02 1gxiE1 VAL 21 HA -0.03 0.17 0.95 -0.75 4.13 4.46 1gxiE1 VAL 21 HB -0.03 0.00 -0.05 -0.04 2.12 2.00 1gxiE1 VAL 21 HG13 -0.05 -0.03 -0.14 -0.04 0.97 0.71 1gxiE1 VAL 21 HG23 -0.05 -0.01 -0.30 -0.04 0.95 0.54 1gxiE1 GLY 22 H -0.13 0.54 0.28 -0.55 8.43 8.57 1gxiE1 GLY 22 HA2 -0.49 0.34 0.54 -0.51 4.01 3.89 1gxiE1 GLY 22 HA3 -0.24 0.00 0.27 -0.51 4.01 3.54 1gxiE1 THR 23 H -0.25 0.19 0.20 -0.55 8.28 7.87 1gxiE1 THR 23 HA -0.10 0.02 0.69 -0.75 4.39 4.25 1gxiE1 THR 23 HB -0.12 -0.00 0.15 -0.04 4.32 4.31 1gxiE1 THR 23 HG23 -0.06 0.03 -0.14 -0.04 1.22 1.01 1gxiE1 VAL 24 H -0.07 0.10 0.07 -0.55 8.24 7.80 1gxiE1 VAL 24 HA -0.04 0.32 0.54 -0.75 4.13 4.20 1gxiE1 VAL 24 HB -0.04 0.02 0.02 -0.04 2.12 2.09 1gxiE1 VAL 24 HG13 -0.03 -0.01 0.13 -0.04 0.97 1.02 1gxiE1 VAL 24 HG23 0.01 0.03 0.00 -0.04 0.95 0.95 1gxiE1 ALA 25 H -0.04 0.47 0.27 -0.55 8.40 8.56 1gxiE1 ALA 25 HA -0.02 0.05 0.45 -0.75 4.34 4.07 1gxiE1 ALA 25 HB3 -0.03 0.01 0.03 -0.04 1.41 1.39 1gxiE1 SER 26 H 0.01 0.38 -0.72 -0.55 8.46 7.57 1gxiE1 SER 26 HA 0.04 0.02 0.63 -0.75 4.49 4.42 1gxiE1 SER 26 HB2 0.05 -0.12 0.13 -0.04 3.95 3.96 1gxiE1 SER 26 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 1gxiE1 VAL 27 H 0.01 0.20 -0.00 -0.55 8.24 7.90 1gxiE1 VAL 27 HA 0.02 0.14 -0.06 -0.75 4.13 3.47 1gxiE1 VAL 27 HB 0.01 0.11 0.07 -0.04 2.12 2.27 1gxiE1 VAL 27 HG13 0.01 0.05 -0.13 -0.04 0.97 0.86 1gxiE1 VAL 27 HG23 0.00 0.01 -0.02 -0.04 0.95 0.91 1gxiE1 GLU 28 H 0.01 0.28 -0.52 -0.55 8.60 7.83 1gxiE1 GLU 28 HA 0.01 0.17 0.71 -0.75 4.29 4.42 1gxiE1 GLU 28 HB2 0.00 0.05 -0.03 -0.04 2.09 2.07 1gxiE1 GLU 28 HB3 0.00 0.01 -0.07 -0.04 1.99 1.89 1gxiE1 GLU 28 HG2 0.00 -0.19 -0.58 -0.04 2.34 1.53 1gxiE1 GLU 28 HG3 0.01 0.03 -0.13 -0.04 2.34 2.21 1gxiE1 LYS 29 H 0.01 0.14 0.17 -0.55 8.42 8.20 1gxiE1 LYS 29 HA 0.01 0.20 0.83 -0.75 4.32 4.60 1gxiE1 LYS 29 HB2 0.02 0.01 0.02 -0.04 1.87 1.87 1gxiE1 LYS 29 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 1gxiE1 LYS 29 HG2 0.02 0.03 0.20 -0.04 1.46 1.66 1gxiE1 LYS 29 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1gxiE1 LYS 29 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1gxiE1 LYS 29 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.54 1gxiE1 LYS 29 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1gxiE1 LYS 29 HE3 0.01 0.19 0.07 -0.04 2.99 3.22 1gxiE1 SER 30 H 0.03 0.58 0.32 -0.55 8.46 8.84 1gxiE1 SER 30 HA 0.04 0.09 0.42 -0.75 4.49 4.28 1gxiE1 SER 30 HB2 0.04 -0.10 0.21 -0.04 3.95 4.07 1gxiE1 SER 30 HB3 0.05 0.10 0.26 -0.04 3.93 4.30 1gxiE1 GLY 31 H 0.02 0.24 -0.88 -0.55 8.43 7.26 1gxiE1 GLY 31 HA2 0.02 0.02 0.23 -0.51 4.01 3.76 1gxiE1 GLY 31 HA3 0.02 0.10 0.47 -0.51 4.01 4.08 1gxiE1 ILE 32 H 0.03 0.54 -0.52 -0.55 8.25 7.76 1gxiE1 ILE 32 HA 0.03 0.13 0.55 -0.75 4.18 4.13 1gxiE1 ILE 32 HB 0.06 -0.03 0.06 -0.04 1.89 1.94 1gxiE1 ILE 32 HG12 0.03 0.10 -0.25 -0.04 1.49 1.33 1gxiE1 ILE 32 HG13 0.04 -0.07 -0.25 -0.04 1.21 0.89 1gxiE1 ILE 32 HG23 0.03 0.02 0.07 -0.04 0.93 1.01 1gxiE1 ILE 32 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 1gxiE1 LEU 33 H 0.05 0.09 0.08 -0.55 8.37 8.05 1gxiE1 LEU 33 HA 0.01 0.08 0.37 -0.75 4.35 4.05 1gxiE1 LEU 33 HB2 0.06 0.01 0.10 -0.04 1.64 1.76 1gxiE1 LEU 33 HB3 0.12 -0.03 0.10 -0.04 1.64 1.79 1gxiE1 LEU 33 HG 0.18 0.00 -0.18 -0.04 1.64 1.61 1gxiE1 LEU 33 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 1gxiE1 LEU 33 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.93 1gxiE1 TYR 34 H 0.18 0.12 -0.06 -0.55 8.29 7.98 1gxiE1 TYR 34 HA 0.03 0.20 0.83 -0.75 4.56 4.87 1gxiE1 TYR 34 HB2 0.02 -0.06 -0.03 -0.04 3.06 2.95 1gxiE1 TYR 34 HB3 0.03 0.02 -0.23 -0.04 2.98 2.76 1gxiE1 TYR 34 HD2 0.03 -0.08 -0.34 -0.04 7.15 6.71 1gxiE1 TYR 34 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.74 1gxiE1 PRO 35 HA 0.06 0.30 0.37 -0.51 4.44 4.65 1gxiE1 PRO 35 HB2 0.04 -0.03 -0.03 -0.04 2.28 2.22 1gxiE1 PRO 35 HB3 0.01 0.11 0.04 -0.04 2.02 2.14 1gxiE1 PRO 35 HG2 0.10 -0.10 0.28 -0.04 2.03 2.26 1gxiE1 PRO 35 HG3 0.01 -0.01 0.16 -0.04 2.03 2.15 1gxiE1 PRO 35 HD2 0.05 0.15 0.28 -0.04 3.68 4.12 1gxiE1 PRO 35 HD3 -0.10 0.24 0.18 -0.04 3.65 3.93 1gxiE1 VAL 36 H 0.17 0.44 0.12 -0.55 8.24 8.42 1gxiE1 VAL 36 HA 0.10 0.08 0.54 -0.75 4.13 4.09 1gxiE1 VAL 36 HB 0.19 -0.04 -0.01 -0.04 2.12 2.22 1gxiE1 VAL 36 HG13 0.09 0.00 -0.26 -0.04 0.97 0.76 1gxiE1 VAL 36 HG23 0.06 0.01 -0.14 -0.04 0.95 0.84 1gxiE1 ILE 37 H 0.08 0.16 0.08 -0.55 8.25 8.02 1gxiE1 ILE 37 HA 0.14 0.21 0.29 -0.75 4.18 4.06 1gxiE1 ILE 37 HB 0.04 -0.00 -0.38 -0.04 1.89 1.51 1gxiE1 ILE 37 HG12 0.05 -0.02 -0.19 -0.04 1.49 1.30 1gxiE1 ILE 37 HG13 0.07 -0.04 -0.08 -0.04 1.21 1.12 1gxiE1 ILE 37 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.68 1gxiE1 ILE 37 HD13 0.03 0.02 0.07 -0.04 0.88 0.97 1gxiE1 VAL 38 H 0.22 0.61 0.30 -0.55 8.24 8.82 1gxiE1 VAL 38 HA -0.09 0.16 0.80 -0.75 4.13 4.25 1gxiE1 VAL 38 HB 0.29 0.08 -0.07 -0.04 2.12 2.37 1gxiE1 VAL 38 HG13 -0.49 0.02 -0.22 -0.04 0.97 0.23 1gxiE1 VAL 38 HG23 -0.02 -0.05 -0.46 -0.04 0.95 0.38 1gxiE1 ARG 39 H -0.36 0.09 0.19 -0.55 8.46 7.83 1gxiE1 ARG 39 HA -0.32 0.18 0.59 -0.75 4.34 4.04 1gxiE1 ARG 39 HB2 -0.21 0.08 0.21 -0.04 1.90 1.94 1gxiE1 ARG 39 HB3 -0.36 -0.43 0.20 -0.04 1.80 1.17 1gxiE1 ARG 39 HG2 -0.21 0.03 -0.22 -0.04 1.67 1.23 1gxiE1 ARG 39 HG3 -0.14 0.06 -0.01 -0.04 1.67 1.54 1gxiE1 ARG 39 HD2 -0.10 0.07 -0.07 -0.04 3.22 3.09 1gxiE1 ARG 39 HD3 -0.13 -0.03 -0.00 -0.04 3.22 3.02 1gxiE1 PHE 40 H -0.34 0.26 0.22 -0.55 8.34 7.93 1gxiE1 PHE 40 HA -0.30 0.10 0.81 -0.75 4.62 4.48 1gxiE1 PHE 40 HB2 -0.49 0.09 0.03 -0.04 3.15 2.73 1gxiE1 PHE 40 HB3 -0.69 -0.09 -0.12 -0.04 3.06 2.12 1gxiE1 PHE 40 HD2 -0.74 0.04 -0.12 -0.04 7.28 6.42 1gxiE1 PHE 40 HE2 -0.12 0.01 -0.16 -0.04 7.38 7.06 1gxiE1 PHE 40 HZ 0.01 -0.07 -0.18 -0.04 7.32 7.04 1gxiE1 ASP 41 H -0.01 0.22 0.14 -0.55 8.40 8.21 1gxiE1 ASP 41 HA 0.10 0.14 0.63 -0.75 4.63 4.75 1gxiE1 ASP 41 HB2 0.07 0.03 0.08 -0.04 2.71 2.84 1gxiE1 ASP 41 HB3 0.09 0.03 0.12 -0.04 2.70 2.89 1gxiE1 ARG 42 H 0.22 0.09 -0.19 -0.55 8.46 8.03 1gxiE1 ARG 42 HA 0.36 0.13 0.76 -0.75 4.34 4.84 1gxiE1 ARG 42 HB2 0.40 0.05 0.17 -0.04 1.90 2.48 1gxiE1 ARG 42 HB3 0.31 -0.00 0.12 -0.04 1.80 2.19 1gxiE1 ARG 42 HG2 0.09 0.07 0.02 -0.04 1.67 1.81 1gxiE1 ARG 42 HG3 0.20 0.05 -0.11 -0.04 1.67 1.78 1gxiE1 ARG 42 HD2 0.15 -0.19 -0.06 -0.04 3.22 3.08 1gxiE1 ARG 42 HD3 0.18 0.06 0.04 -0.04 3.22 3.46 1gxiE1 VAL 43 H -0.12 0.27 -0.20 -0.55 8.24 7.64 1gxiE1 VAL 43 HA 0.32 0.23 0.57 -0.75 4.13 4.49 1gxiE1 VAL 43 HB 0.06 -0.07 -0.15 -0.04 2.12 1.92 1gxiE1 VAL 43 HG13 0.13 0.02 -0.26 -0.04 0.97 0.83 1gxiE1 VAL 43 HG23 -0.32 -0.01 -0.25 -0.04 0.95 0.32 1gxiE1 ASN 44 H 0.01 0.12 -0.64 -0.55 8.53 7.47 1gxiE1 ASN 44 HA -0.03 -0.00 0.27 -0.75 4.76 4.24 1gxiE1 ASN 44 HB2 -0.18 -0.00 0.07 -0.04 2.88 2.73 1gxiE1 ASN 44 HB3 -0.19 0.06 0.00 -0.04 2.79 2.62 1gxiE1 ASN 44 HD21 -0.10 -0.05 0.27 -0.04 7.03 7.11 1gxiE1 ASN 44 HD22 -0.10 -0.00 0.01 -0.04 7.74 7.60 1gxiE1 TYR 45 H -0.36 0.09 -0.01 -0.55 8.29 7.45 1gxiE1 TYR 45 HA 0.06 0.16 0.28 -0.75 4.56 4.31 1gxiE1 TYR 45 HB2 0.07 0.02 0.12 -0.04 3.06 3.22 1gxiE1 TYR 45 HB3 0.06 0.02 0.20 -0.04 2.98 3.21 1gxiE1 TYR 45 HD2 0.08 0.02 0.10 -0.04 7.15 7.31 1gxiE1 TYR 45 HE2 0.10 0.12 0.09 -0.04 6.85 7.11 1gxiE1 ASN 46 H 0.03 0.82 0.07 -0.55 8.53 8.90 1gxiE1 ASN 46 HA 0.08 0.13 0.70 -0.75 4.76 4.92 1gxiE1 ASN 46 HB2 -0.01 0.07 0.18 -0.04 2.88 3.08 1gxiE1 ASN 46 HB3 0.03 -0.00 0.10 -0.04 2.79 2.88 1gxiE1 ASN 46 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 1gxiE1 ASN 46 HD22 0.05 0.02 -0.08 -0.04 7.74 7.69 1gxiE1 GLY 47 H 0.10 0.37 -0.17 -0.55 8.43 8.19 1gxiE1 GLY 47 HA2 0.11 0.09 0.18 -0.51 4.01 3.88 1gxiE1 GLY 47 HA3 0.08 -0.07 0.01 -0.51 4.01 3.52 1gxiE1 PHE 48 H 0.17 0.09 -0.42 -0.55 8.34 7.63 1gxiE1 PHE 48 HA 0.00 0.24 0.72 -0.75 4.62 4.83 1gxiE1 PHE 48 HB2 0.01 -0.04 -0.05 -0.04 3.15 3.02 1gxiE1 PHE 48 HB3 0.00 0.00 -0.02 -0.04 3.06 3.00 1gxiE1 PHE 48 HD2 0.00 0.01 -0.00 -0.04 7.28 7.25 1gxiE1 PHE 48 HE2 -0.00 -0.00 0.02 -0.04 7.38 7.35 1gxiE1 PHE 48 HZ -0.00 -0.00 0.02 -0.04 7.32 7.29 1gxiE1 SER 49 H 0.02 0.20 -0.10 -0.55 8.46 8.03 1gxiE1 SER 49 HA -0.14 0.16 0.84 -0.75 4.49 4.59 1gxiE1 SER 49 HB2 -0.02 -0.07 0.04 -0.04 3.95 3.85 1gxiE1 SER 49 HB3 -0.05 0.01 0.12 -0.04 3.93 3.97 1gxiE1 GLY 50 H -0.03 0.34 0.06 -0.55 8.43 8.26 1gxiE1 GLY 50 HA2 -0.04 -0.02 0.39 -0.51 4.01 3.83 1gxiE1 GLY 50 HA3 -0.05 0.17 0.73 -0.51 4.01 4.34 1gxiE1 SER 51 H -0.01 0.41 0.17 -0.55 8.46 8.48 1gxiE1 SER 51 HA 0.04 0.16 0.31 -0.75 4.49 4.26 1gxiE1 SER 51 HB2 0.02 0.28 -0.07 -0.04 3.95 4.13 1gxiE1 SER 51 HB3 0.03 -0.10 -0.13 -0.04 3.93 3.68 1gxiE1 ALA 52 H 0.08 0.22 0.10 -0.55 8.40 8.26 1gxiE1 ALA 52 HA 0.25 0.11 0.68 -0.75 4.34 4.63 1gxiE1 ALA 52 HB3 0.16 0.03 0.05 -0.04 1.41 1.61 1gxiE1 SER 53 H 0.08 0.03 -0.12 -0.55 8.46 7.90 1gxiE1 SER 53 HA 0.12 0.17 0.63 -0.75 4.49 4.66 1gxiE1 SER 53 HB2 0.08 0.02 -0.16 -0.04 3.95 3.85 1gxiE1 SER 53 HB3 0.06 0.00 0.06 -0.04 3.93 4.01 1gxiE1 GLY 54 H 0.04 0.12 -0.28 -0.55 8.43 7.76 1gxiE1 GLY 54 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 1gxiE1 GLY 54 HA3 0.03 0.14 0.33 -0.51 4.01 4.00 1gxiE1 VAL 55 H 0.06 0.20 0.02 -0.55 8.24 7.97 1gxiE1 VAL 55 HA 0.07 0.15 0.83 -0.75 4.13 4.43 1gxiE1 VAL 55 HB 0.06 0.04 -0.06 -0.04 2.12 2.13 1gxiE1 VAL 55 HG13 0.13 -0.00 0.06 -0.04 0.97 1.12 1gxiE1 VAL 55 HG23 0.13 0.06 -0.13 -0.04 0.95 0.97 1gxiE1 ASN 56 H 0.07 0.30 -0.04 -0.55 8.53 8.31 1gxiE1 ASN 56 HA 0.08 0.12 0.63 -0.75 4.76 4.84 1gxiE1 ASN 56 HB2 0.06 -0.01 -0.08 -0.04 2.88 2.81 1gxiE1 ASN 56 HB3 0.02 0.03 0.01 -0.04 2.79 2.81 1gxiE1 ASN 56 HD21 0.08 -0.01 -0.02 -0.04 7.03 7.04 1gxiE1 ASN 56 HD22 0.03 -0.04 0.01 -0.04 7.74 7.70 1gxiE1 THR 57 H 0.04 0.10 0.09 -0.55 8.28 7.96 1gxiE1 THR 57 HA 0.02 0.29 0.69 -0.75 4.39 4.63 1gxiE1 THR 57 HB 0.02 0.00 -0.04 -0.04 4.32 4.27 1gxiE1 THR 57 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1gxiE1 ASN 58 H 0.13 0.41 0.20 -0.55 8.53 8.73 1gxiE1 ASN 58 HA 0.04 0.09 0.66 -0.75 4.76 4.80 1gxiE1 ASN 58 HB2 0.13 0.04 -0.41 -0.04 2.88 2.60 1gxiE1 ASN 58 HB3 0.12 -0.01 -0.15 -0.04 2.79 2.71 1gxiE1 ASN 58 HD21 0.14 -0.04 -0.15 -0.04 7.03 6.94 1gxiE1 ASN 58 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 1gxiE1 ASN 59 H -0.02 0.17 0.05 -0.55 8.53 8.18 1gxiE1 ASN 59 HA 0.12 0.13 0.19 -0.75 4.76 4.45 1gxiE1 ASN 59 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.82 1gxiE1 ASN 59 HB3 -0.03 0.01 -0.03 -0.04 2.79 2.70 1gxiE1 ASN 59 HD21 0.05 -0.03 -0.10 -0.04 7.03 6.90 1gxiE1 ASN 59 HD22 0.09 0.14 -0.14 -0.04 7.74 7.78 1gxiE1 PHE 60 H 0.34 0.86 0.25 -0.55 8.34 9.24 1gxiE1 PHE 60 HA 0.17 0.14 0.73 -0.75 4.62 4.91 1gxiE1 PHE 60 HB2 0.13 0.03 -0.10 -0.04 3.15 3.17 1gxiE1 PHE 60 HB3 0.14 -0.05 -0.25 -0.04 3.06 2.86 1gxiE1 PHE 60 HD2 0.17 0.07 -0.08 -0.04 7.28 7.39 1gxiE1 PHE 60 HE2 0.35 -0.01 -0.13 -0.04 7.38 7.54 1gxiE1 PHE 60 HZ 0.29 -0.02 -0.14 -0.04 7.32 7.41 1gxiE1 ALA 61 H 0.40 0.23 0.08 -0.55 8.40 8.56 1gxiE1 ALA 61 HA 0.13 0.14 0.78 -0.75 4.34 4.63 1gxiE1 ALA 61 HB3 0.19 0.05 0.12 -0.04 1.41 1.73 1gxiE1 GLU 62 H 0.11 0.23 0.04 -0.55 8.60 8.44 1gxiE1 GLU 62 HA 0.06 0.04 0.28 -0.75 4.29 3.92 1gxiE1 GLU 62 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 1gxiE1 GLU 62 HB3 0.03 0.10 0.03 -0.04 1.99 2.11 1gxiE1 GLU 62 HG2 0.04 0.00 0.04 -0.04 2.34 2.38 1gxiE1 GLU 62 HG3 0.06 -0.06 0.09 -0.04 2.34 2.38 1gxiE1 ASN 63 H 0.06 0.09 -0.40 -0.55 8.53 7.74 1gxiE1 ASN 63 HA 0.04 0.09 0.47 -0.75 4.76 4.60 1gxiE1 ASN 63 HB2 0.04 0.04 0.07 -0.04 2.88 2.98 1gxiE1 ASN 63 HB3 0.03 -0.03 0.08 -0.04 2.79 2.84 1gxiE1 ASN 63 HD21 0.07 -0.01 0.02 -0.04 7.03 7.07 1gxiE1 ASN 63 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.71 1gxiE1 GLU 64 H 0.11 0.49 -0.01 -0.55 8.60 8.64 1gxiE1 GLU 64 HA 0.08 0.27 0.69 -0.75 4.29 4.58 1gxiE1 GLU 64 HB2 0.16 -0.01 -0.29 -0.04 2.09 1.91 1gxiE1 GLU 64 HB3 0.13 0.05 -0.01 -0.04 1.99 2.12 1gxiE1 GLU 64 HG2 0.34 -0.06 -0.18 -0.04 2.34 2.41 1gxiE1 GLU 64 HG3 0.35 -0.11 -0.08 -0.04 2.34 2.46 1gxiE1 LEU 65 H 0.03 0.49 -0.47 -0.55 8.37 7.87 1gxiE1 LEU 65 HA -0.06 0.24 0.57 -0.75 4.35 4.35 1gxiE1 LEU 65 HB2 0.00 -0.02 0.00 -0.04 1.64 1.59 1gxiE1 LEU 65 HB3 -0.06 -0.05 -0.21 -0.04 1.64 1.28 1gxiE1 LEU 65 HG -0.02 -0.09 -0.61 -0.04 1.64 0.87 1gxiE1 LEU 65 HD13 -0.05 -0.02 -0.25 -0.04 0.93 0.56 1gxiE1 LEU 65 HD23 -0.49 0.05 -0.31 -0.04 0.89 0.10 1gxiE1 GLU 66 H -0.03 0.37 0.18 -0.55 8.60 8.57 1gxiE1 GLU 66 HA -0.01 0.14 0.87 -0.75 4.29 4.54 1gxiE1 GLU 66 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.15 1gxiE1 GLU 66 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 1gxiE1 GLU 66 HG2 0.00 -0.01 -0.15 -0.04 2.34 2.14 1gxiE1 GLU 66 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 1gxiE1 LEU 67 H -0.01 0.15 0.16 -0.55 8.37 8.11 1gxiE1 LEU 67 HA -0.02 0.04 0.42 -0.75 4.35 4.02 1gxiE1 LEU 67 HB2 -0.01 -0.00 0.16 -0.04 1.64 1.75 1gxiE1 LEU 67 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 1gxiE1 LEU 67 HG -0.02 0.02 0.07 -0.04 1.64 1.67 1gxiE1 LEU 67 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.86 1gxiE1 LEU 67 HD23 -0.01 -0.02 -0.27 -0.04 0.89 0.55 1gxiE1 VAL 68 H -0.03 0.15 0.17 -0.55 8.24 7.99 1gxiE1 VAL 68 HA -0.02 0.14 0.79 -0.75 4.13 4.28 1gxiE1 VAL 68 HB -0.03 0.09 0.10 -0.04 2.12 2.23 1gxiE1 VAL 68 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.87 1gxiE1 VAL 68 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.76 1gxiE1 GLN 69 H -0.03 0.16 -0.04 -0.55 8.47 8.01 1gxiE1 GLN 69 HA -0.02 0.16 0.79 -0.75 4.36 4.54 1gxiE1 GLN 69 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 1gxiE1 GLN 69 HB3 -0.03 -0.10 0.25 -0.04 2.02 2.10 1gxiE1 GLN 69 HG2 -0.02 -0.02 -0.20 -0.04 2.40 2.12 1gxiE1 GLN 69 HG3 -0.02 0.05 0.01 -0.04 2.39 2.39 1gxiE1 GLN 69 HE21 -0.03 0.54 0.25 -0.04 6.97 7.68 1gxiE1 GLN 69 HE22 -0.03 -0.07 0.06 -0.04 7.69 7.61 1gxiE1 ALA 70 H -0.02 0.27 0.11 -0.55 8.40 8.22 1gxiE1 ALA 70 HA -0.01 0.09 0.36 -0.75 4.34 4.03 1gxiE1 ALA 70 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 1gxiE1 ALA 71 H -0.02 0.63 -0.24 -0.55 8.40 8.23 1gxiE1 ALA 71 HA -0.01 0.16 0.35 -0.75 4.34 4.08 1gxiE1 ALA 71 HB3 -0.02 -0.01 -0.24 -0.04 1.41 1.10 1gxiE1 ALA 72 H -0.01 0.52 -0.23 -0.55 8.40 8.14 1gxiE1 ALA 72 HA -0.01 0.03 0.69 -0.75 4.34 4.30 1gxiE1 ALA 72 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.38 1gxiE1 LYS 73 H -0.01 0.15 0.02 -0.55 8.42 8.02 1gxiE1 LYS 73 HA -0.01 0.20 0.53 -0.75 4.32 4.28 1gxiE1 LYS 73 HB2 -0.01 0.01 0.07 -0.04 1.87 1.90 1gxiE1 LYS 73 HB3 -0.01 0.03 0.04 -0.04 1.79 1.82 1gxiE1 LYS 73 HG2 -0.01 0.03 -0.15 -0.04 1.46 1.28 1gxiE1 LYS 73 HG3 -0.01 0.02 -0.12 -0.04 1.46 1.30 1gxiE1 LYS 73 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1gxiE1 LYS 73 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1gxiE1 LYS 73 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1gxiE1 LYS 73 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89