============================================================================= 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 5.193 -6.477 -8.680 -99.200 -91.000 TRP 17 1.040 4.665 -3.332 -5.880 -99.200 -91.000 TRP6 17 1.020 2.761 -4.650 -5.400 -99.200 -91.000 TYR 18 0.840 12.903 -5.557 0.941 -99.200 -91.000 TYR 34 0.840 -3.228 -8.915 5.670 -99.200 -91.000 PHE 40 1.000 1.887 -1.521 -3.538 -99.200 -91.000 TYR 45 0.840 1.807 0.389 -14.641 -99.200 -91.000 PHE 48 1.000 -0.744 -14.194 -16.789 -99.200 -91.000 PHE 60 1.000 1.768 -3.826 1.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxiE2 ALA 1 HA 0.01 -0.10 0.17 -0.75 4.34 3.67 1gxiE2 ALA 1 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1gxiE2 LEU 2 H 0.00 0.00 0.06 -0.55 8.37 7.89 1gxiE2 LEU 2 HA -0.01 0.15 0.62 -0.75 4.35 4.36 1gxiE2 LEU 2 HB2 -0.02 -0.14 0.28 -0.04 1.64 1.72 1gxiE2 LEU 2 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1gxiE2 LEU 2 HG -0.02 -0.04 0.09 -0.04 1.64 1.63 1gxiE2 LEU 2 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1gxiE2 LEU 2 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1gxiE2 ASN 3 H -0.02 0.14 0.28 -0.55 8.53 8.39 1gxiE2 ASN 3 HA -0.01 0.20 0.56 -0.75 4.76 4.76 1gxiE2 ASN 3 HB2 -0.02 0.03 -0.16 -0.04 2.88 2.69 1gxiE2 ASN 3 HB3 -0.01 -0.06 0.15 -0.04 2.79 2.82 1gxiE2 ASN 3 HD21 -0.01 -0.08 -0.81 -0.04 7.03 6.09 1gxiE2 ASN 3 HD22 -0.01 0.00 -0.19 -0.04 7.74 7.51 1gxiE2 ARG 4 H -0.02 0.27 0.13 -0.55 8.46 8.29 1gxiE2 ARG 4 HA -0.03 0.29 0.76 -0.75 4.34 4.61 1gxiE2 ARG 4 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.87 1gxiE2 ARG 4 HB3 -0.01 -0.02 -0.09 -0.04 1.80 1.64 1gxiE2 ARG 4 HG2 -0.02 0.02 0.13 -0.04 1.67 1.77 1gxiE2 ARG 4 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 1gxiE2 ARG 4 HD2 -0.01 -0.01 0.12 -0.04 3.22 3.27 1gxiE2 ARG 4 HD3 -0.01 0.01 0.06 -0.04 3.22 3.24 1gxiE2 GLY 5 H -0.04 0.10 0.17 -0.55 8.43 8.11 1gxiE2 GLY 5 HA2 -0.04 0.14 0.35 -0.51 4.01 3.96 1gxiE2 GLY 5 HA3 -0.05 0.02 0.30 -0.51 4.01 3.76 1gxiE2 ASP 6 H -0.05 0.04 0.22 -0.55 8.40 8.07 1gxiE2 ASP 6 HA -0.04 0.11 0.59 -0.75 4.63 4.54 1gxiE2 ASP 6 HB2 -0.03 0.01 0.25 -0.04 2.71 2.89 1gxiE2 ASP 6 HB3 -0.04 -0.01 0.32 -0.04 2.70 2.92 1gxiE2 LYS 7 H -0.05 0.14 0.24 -0.55 8.42 8.20 1gxiE2 LYS 7 HA -0.10 0.40 0.76 -0.75 4.32 4.62 1gxiE2 LYS 7 HB2 -0.04 -0.07 0.24 -0.04 1.87 1.95 1gxiE2 LYS 7 HB3 -0.05 0.03 0.14 -0.04 1.79 1.86 1gxiE2 LYS 7 HG2 -0.07 0.00 -0.04 -0.04 1.46 1.31 1gxiE2 LYS 7 HG3 -0.06 0.03 0.00 -0.04 1.46 1.38 1gxiE2 LYS 7 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.63 1gxiE2 LYS 7 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1gxiE2 LYS 7 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1gxiE2 LYS 7 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 1gxiE2 VAL 8 H -0.11 0.39 0.25 -0.55 8.24 8.22 1gxiE2 VAL 8 HA -0.04 0.13 0.65 -0.75 4.13 4.11 1gxiE2 VAL 8 HB -0.06 0.01 -0.20 -0.04 2.12 1.83 1gxiE2 VAL 8 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 1gxiE2 VAL 8 HG23 -0.14 0.01 0.02 -0.04 0.95 0.81 1gxiE2 ARG 9 H -0.03 0.89 0.27 -0.55 8.46 9.04 1gxiE2 ARG 9 HA -0.03 0.04 0.83 -0.75 4.34 4.42 1gxiE2 ARG 9 HB2 -0.01 0.00 0.02 -0.04 1.90 1.87 1gxiE2 ARG 9 HB3 0.01 -0.05 0.15 -0.04 1.80 1.87 1gxiE2 ARG 9 HG2 0.03 0.15 -0.32 -0.04 1.67 1.49 1gxiE2 ARG 9 HG3 0.00 -0.10 -0.34 -0.04 1.67 1.19 1gxiE2 ARG 9 HD2 0.00 -0.04 -0.09 -0.04 3.22 3.05 1gxiE2 ARG 9 HD3 0.01 -0.03 -0.11 -0.04 3.22 3.05 1gxiE2 ILE 10 H -0.03 0.16 0.18 -0.55 8.25 8.02 1gxiE2 ILE 10 HA 0.03 -0.03 0.40 -0.75 4.18 3.83 1gxiE2 ILE 10 HB 0.17 0.19 0.13 -0.04 1.89 2.35 1gxiE2 ILE 10 HG12 0.01 0.09 -0.17 -0.04 1.49 1.38 1gxiE2 ILE 10 HG13 0.09 -0.03 -0.15 -0.04 1.21 1.08 1gxiE2 ILE 10 HG23 0.35 -0.06 -0.22 -0.04 0.93 0.96 1gxiE2 ILE 10 HD13 -0.74 -0.03 -0.22 -0.04 0.88 -0.16 1gxiE2 LYS 11 H 0.14 0.84 0.33 -0.55 8.42 9.18 1gxiE2 LYS 11 HA 0.38 0.08 0.82 -0.75 4.32 4.84 1gxiE2 LYS 11 HB2 0.12 0.13 0.13 -0.04 1.87 2.21 1gxiE2 LYS 11 HB3 0.19 -0.06 0.18 -0.04 1.79 2.06 1gxiE2 LYS 11 HG2 0.10 0.08 -0.29 -0.04 1.46 1.30 1gxiE2 LYS 11 HG3 0.09 -0.03 -0.03 -0.04 1.46 1.44 1gxiE2 LYS 11 HD2 0.14 -0.04 0.00 -0.04 1.69 1.76 1gxiE2 LYS 11 HD3 0.12 0.01 0.04 -0.04 1.68 1.80 1gxiE2 LYS 11 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1gxiE2 LYS 11 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1gxiE2 ARG 12 H 0.23 0.19 -0.34 -0.55 8.46 7.99 1gxiE2 ARG 12 HA -0.04 0.07 0.68 -0.75 4.34 4.29 1gxiE2 ARG 12 HB2 0.33 -0.02 -0.08 -0.04 1.90 2.09 1gxiE2 ARG 12 HB3 0.22 0.00 -0.16 -0.04 1.80 1.82 1gxiE2 ARG 12 HG2 -0.06 -0.09 -0.29 -0.04 1.67 1.19 1gxiE2 ARG 12 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 1gxiE2 ARG 12 HD2 -0.20 -0.03 -0.12 -0.04 3.22 2.83 1gxiE2 ARG 12 HD3 -0.04 0.01 -0.27 -0.04 3.22 2.89 1gxiE2 THR 13 H -0.31 0.12 0.11 -0.55 8.28 7.65 1gxiE2 THR 13 HA -1.02 0.14 0.47 -0.75 4.39 3.23 1gxiE2 THR 13 HB -0.23 0.05 0.03 -0.04 4.32 4.14 1gxiE2 THR 13 HG23 -0.44 0.03 0.01 -0.04 1.22 0.78 1gxiE2 GLU 14 H -0.15 0.04 0.03 -0.55 8.60 7.98 1gxiE2 GLU 14 HA -0.09 0.10 0.32 -0.75 4.29 3.86 1gxiE2 GLU 14 HB2 -0.09 -0.03 0.13 -0.04 2.09 2.06 1gxiE2 GLU 14 HB3 -0.08 0.04 0.17 -0.04 1.99 2.08 1gxiE2 GLU 14 HG2 -0.08 -0.07 0.09 -0.04 2.34 2.24 1gxiE2 GLU 14 HG3 -0.06 0.03 0.06 -0.04 2.34 2.33 1gxiE2 SER 15 H -0.11 0.90 0.13 -0.55 8.46 8.84 1gxiE2 SER 15 HA -0.25 0.07 0.42 -0.75 4.49 3.97 1gxiE2 SER 15 HB2 -0.04 0.01 -0.32 -0.04 3.95 3.56 1gxiE2 SER 15 HB3 -0.40 -0.08 -0.01 -0.04 3.93 3.40 1gxiE2 TYR 16 H -0.84 0.17 0.09 -0.55 8.29 7.16 1gxiE2 TYR 16 HA -0.20 0.20 0.73 -0.75 4.56 4.53 1gxiE2 TYR 16 HB2 -0.26 0.05 0.18 -0.04 3.06 2.99 1gxiE2 TYR 16 HB3 -0.33 -0.00 0.06 -0.04 2.98 2.66 1gxiE2 TYR 16 HD2 -0.44 0.00 0.03 -0.04 7.15 6.69 1gxiE2 TYR 16 HE2 -0.25 0.05 -0.03 -0.04 6.85 6.58 1gxiE2 TRP 17 H -0.19 0.06 -0.42 -0.55 7.97 6.87 1gxiE2 TRP 17 HA -0.04 0.19 0.65 -0.75 4.62 4.67 1gxiE2 TRP 17 HB2 -0.32 -0.03 -0.08 -0.04 3.23 2.75 1gxiE2 TRP 17 HB3 -0.10 0.02 0.06 -0.04 3.23 3.17 1gxiE2 TRP 17 HD1 -0.16 0.08 -0.06 -0.04 7.22 7.05 1gxiE2 TRP 17 HE1 -0.39 0.54 -0.04 -0.04 10.20 10.27 1gxiE2 TRP 17 HE3 -0.75 -0.01 -0.14 -0.04 7.59 6.65 1gxiE2 TRP 17 HZ2 -0.29 -0.01 -0.03 -0.04 7.44 7.07 1gxiE2 TRP 17 HZ3 -0.42 -0.01 -0.11 -0.04 7.13 6.55 1gxiE2 TRP 17 HH2 -0.20 0.02 -0.08 -0.04 7.19 6.89 1gxiE2 TYR 18 H 0.21 0.14 -0.20 -0.55 8.29 7.89 1gxiE2 TYR 18 HA 0.10 0.03 0.43 -0.75 4.56 4.36 1gxiE2 TYR 18 HB2 0.03 0.17 0.23 -0.04 3.06 3.45 1gxiE2 TYR 18 HB3 0.03 -0.04 0.16 -0.04 2.98 3.08 1gxiE2 TYR 18 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.10 1gxiE2 TYR 18 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.72 1gxiE2 GLY 19 H 0.21 0.62 0.43 -0.55 8.43 9.14 1gxiE2 GLY 19 HA2 -0.08 0.08 0.71 -0.51 4.01 4.20 1gxiE2 GLY 19 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.82 1gxiE2 ASP 20 H 0.14 0.38 0.12 -0.55 8.40 8.50 1gxiE2 ASP 20 HA 0.06 0.12 0.78 -0.75 4.63 4.84 1gxiE2 ASP 20 HB2 0.15 0.01 -0.09 -0.04 2.71 2.74 1gxiE2 ASP 20 HB3 0.21 0.13 0.10 -0.04 2.70 3.09 1gxiE2 VAL 21 H 0.02 0.10 0.18 -0.55 8.24 7.99 1gxiE2 VAL 21 HA -0.04 0.09 0.89 -0.75 4.13 4.31 1gxiE2 VAL 21 HB -0.02 0.02 -0.03 -0.04 2.12 2.05 1gxiE2 VAL 21 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 1gxiE2 VAL 21 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.69 1gxiE2 GLY 22 H -0.15 0.40 0.29 -0.55 8.43 8.42 1gxiE2 GLY 22 HA2 -0.52 0.22 0.56 -0.51 4.01 3.76 1gxiE2 GLY 22 HA3 -0.30 -0.01 0.29 -0.51 4.01 3.49 1gxiE2 THR 23 H -0.36 0.17 0.24 -0.55 8.28 7.78 1gxiE2 THR 23 HA -0.15 0.36 0.75 -0.75 4.39 4.59 1gxiE2 THR 23 HB -0.17 -0.03 0.13 -0.04 4.32 4.20 1gxiE2 THR 23 HG23 -0.09 0.04 -0.31 -0.04 1.22 0.82 1gxiE2 VAL 24 H -0.13 0.58 0.31 -0.55 8.24 8.45 1gxiE2 VAL 24 HA -0.12 0.24 0.70 -0.75 4.13 4.20 1gxiE2 VAL 24 HB -0.09 -0.00 0.15 -0.04 2.12 2.13 1gxiE2 VAL 24 HG13 -0.06 0.01 0.40 -0.04 0.97 1.29 1gxiE2 VAL 24 HG23 -0.02 -0.05 0.13 -0.04 0.95 0.96 1gxiE2 ALA 25 H -0.10 0.41 0.32 -0.55 8.40 8.48 1gxiE2 ALA 25 HA -0.04 0.09 0.51 -0.75 4.34 4.15 1gxiE2 ALA 25 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 1gxiE2 SER 26 H -0.02 0.34 -0.62 -0.55 8.46 7.61 1gxiE2 SER 26 HA 0.02 0.13 0.63 -0.75 4.49 4.52 1gxiE2 SER 26 HB2 0.05 0.14 -0.19 -0.04 3.95 3.91 1gxiE2 SER 26 HB3 0.02 -0.27 0.10 -0.04 3.93 3.74 1gxiE2 VAL 27 H 0.00 0.20 0.05 -0.55 8.24 7.95 1gxiE2 VAL 27 HA 0.01 0.08 0.25 -0.75 4.13 3.72 1gxiE2 VAL 27 HB 0.01 0.12 0.07 -0.04 2.12 2.29 1gxiE2 VAL 27 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.86 1gxiE2 VAL 27 HG23 0.01 0.04 -0.00 -0.04 0.95 0.95 1gxiE2 GLU 28 H 0.01 0.28 0.32 -0.55 8.60 8.66 1gxiE2 GLU 28 HA 0.00 0.14 0.60 -0.75 4.29 4.27 1gxiE2 GLU 28 HB2 -0.00 0.04 -0.06 -0.04 2.09 2.03 1gxiE2 GLU 28 HB3 -0.01 0.05 -0.13 -0.04 1.99 1.86 1gxiE2 GLU 28 HG2 -0.01 -0.24 -0.76 -0.04 2.34 1.30 1gxiE2 GLU 28 HG3 -0.00 0.05 -0.19 -0.04 2.34 2.15 1gxiE2 LYS 29 H 0.01 0.45 0.31 -0.55 8.42 8.64 1gxiE2 LYS 29 HA 0.01 0.16 0.77 -0.75 4.32 4.50 1gxiE2 LYS 29 HB2 0.02 0.07 0.16 -0.04 1.87 2.07 1gxiE2 LYS 29 HB3 0.02 -0.02 0.04 -0.04 1.79 1.78 1gxiE2 LYS 29 HG2 0.00 0.00 -0.03 -0.04 1.46 1.40 1gxiE2 LYS 29 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 1gxiE2 LYS 29 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1gxiE2 LYS 29 HD3 0.01 0.04 -0.45 -0.04 1.68 1.23 1gxiE2 LYS 29 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1gxiE2 LYS 29 HE3 0.00 0.01 -0.06 -0.04 2.99 2.91 1gxiE2 SER 30 H 0.02 0.71 0.23 -0.55 8.46 8.88 1gxiE2 SER 30 HA 0.04 0.03 0.19 -0.75 4.49 4.00 1gxiE2 SER 30 HB2 0.04 -0.12 -0.24 -0.04 3.95 3.58 1gxiE2 SER 30 HB3 0.06 0.08 0.13 -0.04 3.93 4.17 1gxiE2 GLY 31 H 0.02 0.75 -0.07 -0.55 8.43 8.59 1gxiE2 GLY 31 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 1gxiE2 GLY 31 HA3 0.02 0.12 0.63 -0.51 4.01 4.27 1gxiE2 ILE 32 H 0.03 0.27 -0.64 -0.55 8.25 7.36 1gxiE2 ILE 32 HA 0.02 0.16 0.55 -0.75 4.18 4.16 1gxiE2 ILE 32 HB 0.06 -0.07 0.05 -0.04 1.89 1.89 1gxiE2 ILE 32 HG12 0.03 0.16 -0.30 -0.04 1.49 1.33 1gxiE2 ILE 32 HG13 0.04 -0.08 -0.25 -0.04 1.21 0.89 1gxiE2 ILE 32 HG23 0.03 0.04 0.08 -0.04 0.93 1.04 1gxiE2 ILE 32 HD13 0.05 -0.00 -0.08 -0.04 0.88 0.81 1gxiE2 LEU 33 H 0.03 0.10 0.08 -0.55 8.37 8.04 1gxiE2 LEU 33 HA -0.07 0.09 0.40 -0.75 4.35 4.01 1gxiE2 LEU 33 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 1gxiE2 LEU 33 HB3 0.05 -0.04 0.11 -0.04 1.64 1.71 1gxiE2 LEU 33 HG -0.58 -0.00 -0.23 -0.04 1.64 0.78 1gxiE2 LEU 33 HD13 -0.21 0.01 0.02 -0.04 0.93 0.71 1gxiE2 LEU 33 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1gxiE2 TYR 34 H 0.18 0.07 -0.07 -0.55 8.29 7.91 1gxiE2 TYR 34 HA 0.02 0.20 0.87 -0.75 4.56 4.90 1gxiE2 TYR 34 HB2 0.03 -0.08 0.06 -0.04 3.06 3.02 1gxiE2 TYR 34 HB3 0.05 0.21 0.03 -0.04 2.98 3.23 1gxiE2 TYR 34 HD2 0.00 -0.04 -0.32 -0.04 7.15 6.75 1gxiE2 TYR 34 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.66 1gxiE2 PRO 35 HA 0.06 0.22 0.36 -0.51 4.44 4.57 1gxiE2 PRO 35 HB2 0.05 -0.01 0.02 -0.04 2.28 2.30 1gxiE2 PRO 35 HB3 0.04 0.11 0.09 -0.04 2.02 2.22 1gxiE2 PRO 35 HG2 0.11 -0.11 0.17 -0.04 2.03 2.16 1gxiE2 PRO 35 HG3 0.06 0.02 0.15 -0.04 2.03 2.22 1gxiE2 PRO 35 HD2 0.19 0.24 0.44 -0.04 3.68 4.50 1gxiE2 PRO 35 HD3 0.05 0.25 0.23 -0.04 3.65 4.14 1gxiE2 VAL 36 H 0.17 0.36 0.01 -0.55 8.24 8.23 1gxiE2 VAL 36 HA 0.06 0.06 0.65 -0.75 4.13 4.15 1gxiE2 VAL 36 HB 0.20 -0.01 -0.18 -0.04 2.12 2.09 1gxiE2 VAL 36 HG13 0.02 -0.00 -0.21 -0.04 0.97 0.73 1gxiE2 VAL 36 HG23 0.06 0.01 -0.15 -0.04 0.95 0.83 1gxiE2 ILE 37 H 0.04 0.38 0.04 -0.55 8.25 8.15 1gxiE2 ILE 37 HA 0.14 0.21 0.54 -0.75 4.18 4.32 1gxiE2 ILE 37 HB 0.02 -0.08 -0.37 -0.04 1.89 1.41 1gxiE2 ILE 37 HG12 0.05 -0.01 -0.14 -0.04 1.49 1.34 1gxiE2 ILE 37 HG13 0.07 -0.03 -0.44 -0.04 1.21 0.77 1gxiE2 ILE 37 HG23 0.01 0.01 -0.23 -0.04 0.93 0.69 1gxiE2 ILE 37 HD13 0.03 0.03 -0.00 -0.04 0.88 0.90 1gxiE2 VAL 38 H 0.18 0.69 0.22 -0.55 8.24 8.79 1gxiE2 VAL 38 HA -0.25 0.15 0.80 -0.75 4.13 4.09 1gxiE2 VAL 38 HB -0.41 0.03 -0.15 -0.04 2.12 1.56 1gxiE2 VAL 38 HG13 -0.77 0.03 -0.24 -0.04 0.97 -0.05 1gxiE2 VAL 38 HG23 -0.31 -0.05 -0.40 -0.04 0.95 0.15 1gxiE2 ARG 39 H -0.50 0.12 0.20 -0.55 8.46 7.73 1gxiE2 ARG 39 HA -0.48 0.45 0.78 -0.75 4.34 4.33 1gxiE2 ARG 39 HB2 -0.28 0.13 0.24 -0.04 1.90 1.96 1gxiE2 ARG 39 HB3 -0.38 -0.35 0.15 -0.04 1.80 1.17 1gxiE2 ARG 39 HG2 -0.23 0.14 0.11 -0.04 1.67 1.65 1gxiE2 ARG 39 HG3 -0.16 0.00 0.01 -0.04 1.67 1.48 1gxiE2 ARG 39 HD2 -0.14 -0.02 -0.12 -0.04 3.22 2.90 1gxiE2 ARG 39 HD3 -0.25 -0.11 -0.44 -0.04 3.22 2.38 1gxiE2 PHE 40 H -0.50 0.50 0.30 -0.55 8.34 8.08 1gxiE2 PHE 40 HA -0.46 0.11 0.88 -0.75 4.62 4.39 1gxiE2 PHE 40 HB2 -0.72 0.11 0.00 -0.04 3.15 2.50 1gxiE2 PHE 40 HB3 -1.00 -0.05 -0.13 -0.04 3.06 1.85 1gxiE2 PHE 40 HD2 -0.92 0.03 -0.14 -0.04 7.28 6.20 1gxiE2 PHE 40 HE2 -0.29 -0.00 -0.19 -0.04 7.38 6.85 1gxiE2 PHE 40 HZ -0.65 -0.10 -0.26 -0.04 7.32 6.27 1gxiE2 ASP 41 H -0.07 0.22 0.15 -0.55 8.40 8.16 1gxiE2 ASP 41 HA 0.08 0.17 0.73 -0.75 4.63 4.86 1gxiE2 ASP 41 HB2 0.07 0.03 0.10 -0.04 2.71 2.87 1gxiE2 ASP 41 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.65 1gxiE2 ARG 42 H 0.12 0.01 -0.06 -0.55 8.46 7.99 1gxiE2 ARG 42 HA 0.29 0.17 0.65 -0.75 4.34 4.69 1gxiE2 ARG 42 HB2 0.35 -0.03 0.17 -0.04 1.90 2.34 1gxiE2 ARG 42 HB3 0.34 0.08 0.16 -0.04 1.80 2.34 1gxiE2 ARG 42 HG2 0.17 -0.07 -0.19 -0.04 1.67 1.54 1gxiE2 ARG 42 HG3 0.19 0.02 0.02 -0.04 1.67 1.86 1gxiE2 ARG 42 HD2 0.14 -0.00 -0.01 -0.04 3.22 3.30 1gxiE2 ARG 42 HD3 0.18 0.03 0.02 -0.04 3.22 3.42 1gxiE2 VAL 43 H -0.26 0.19 -0.29 -0.55 8.24 7.34 1gxiE2 VAL 43 HA 0.51 0.16 0.57 -0.75 4.13 4.61 1gxiE2 VAL 43 HB 0.08 0.12 -0.12 -0.04 2.12 2.16 1gxiE2 VAL 43 HG13 -0.62 0.01 -0.21 -0.04 0.97 0.11 1gxiE2 VAL 43 HG23 0.09 0.01 -0.19 -0.04 0.95 0.82 1gxiE2 ASN 44 H 0.16 0.19 0.01 -0.55 8.53 8.35 1gxiE2 ASN 44 HA -0.03 0.13 0.59 -0.75 4.76 4.70 1gxiE2 ASN 44 HB2 -0.12 0.00 0.11 -0.04 2.88 2.83 1gxiE2 ASN 44 HB3 0.01 0.04 0.23 -0.04 2.79 3.03 1gxiE2 ASN 44 HD21 -0.01 0.19 0.16 -0.04 7.03 7.32 1gxiE2 ASN 44 HD22 -0.12 -0.03 0.04 -0.04 7.74 7.59 1gxiE2 TYR 45 H -0.05 0.57 -0.24 -0.55 8.29 8.02 1gxiE2 TYR 45 HA 0.08 -0.04 0.12 -0.75 4.56 3.96 1gxiE2 TYR 45 HB2 0.06 0.04 0.04 -0.04 3.06 3.17 1gxiE2 TYR 45 HB3 0.05 -0.01 0.05 -0.04 2.98 3.04 1gxiE2 TYR 45 HD2 0.08 -0.01 0.01 -0.04 7.15 7.19 1gxiE2 TYR 45 HE2 0.08 0.09 0.07 -0.04 6.85 7.05 1gxiE2 ASN 46 H 0.10 0.13 -0.61 -0.55 8.53 7.60 1gxiE2 ASN 46 HA 0.09 0.06 0.74 -0.75 4.76 4.90 1gxiE2 ASN 46 HB2 0.05 0.04 -0.04 -0.04 2.88 2.88 1gxiE2 ASN 46 HB3 0.06 0.01 -0.01 -0.04 2.79 2.80 1gxiE2 ASN 46 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 1gxiE2 ASN 46 HD22 -0.06 -0.01 -0.03 -0.04 7.74 7.61 1gxiE2 GLY 47 H 0.09 0.12 0.09 -0.55 8.43 8.18 1gxiE2 GLY 47 HA2 0.08 -0.02 0.23 -0.51 4.01 3.79 1gxiE2 GLY 47 HA3 0.11 0.08 -0.06 -0.51 4.01 3.63 1gxiE2 PHE 48 H 0.22 0.57 0.21 -0.55 8.34 8.78 1gxiE2 PHE 48 HA 0.01 0.12 0.58 -0.75 4.62 4.57 1gxiE2 PHE 48 HB2 0.00 0.12 0.13 -0.04 3.15 3.36 1gxiE2 PHE 48 HB3 0.01 0.02 0.15 -0.04 3.06 3.19 1gxiE2 PHE 48 HD2 -0.00 0.04 0.06 -0.04 7.28 7.34 1gxiE2 PHE 48 HE2 -0.01 0.03 0.04 -0.04 7.38 7.39 1gxiE2 PHE 48 HZ -0.01 0.02 0.03 -0.04 7.32 7.32 1gxiE2 SER 49 H -1.30 0.15 0.16 -0.55 8.46 6.92 1gxiE2 SER 49 HA -0.28 0.09 0.40 -0.75 4.49 3.95 1gxiE2 SER 49 HB2 -0.33 -0.02 0.13 -0.04 3.95 3.69 1gxiE2 SER 49 HB3 -0.25 0.05 0.07 -0.04 3.93 3.75 1gxiE2 GLY 50 H 0.04 0.08 -0.18 -0.55 8.43 7.83 1gxiE2 GLY 50 HA2 0.05 -0.02 0.32 -0.51 4.01 3.85 1gxiE2 GLY 50 HA3 0.01 0.16 0.68 -0.51 4.01 4.35 1gxiE2 SER 51 H 0.02 0.47 -0.45 -0.55 8.46 7.95 1gxiE2 SER 51 HA 0.05 0.16 0.20 -0.75 4.49 4.14 1gxiE2 SER 51 HB2 0.05 -0.08 0.10 -0.04 3.95 3.98 1gxiE2 SER 51 HB3 0.03 0.03 -0.21 -0.04 3.93 3.75 1gxiE2 ALA 52 H 0.08 0.10 0.03 -0.55 8.40 8.06 1gxiE2 ALA 52 HA 0.11 0.30 0.52 -0.75 4.34 4.51 1gxiE2 ALA 52 HB3 0.12 0.03 -0.02 -0.04 1.41 1.50 1gxiE2 SER 53 H 0.13 0.15 0.01 -0.55 8.46 8.20 1gxiE2 SER 53 HA 0.07 0.05 0.11 -0.75 4.49 3.95 1gxiE2 SER 53 HB2 0.13 0.02 0.10 -0.04 3.95 4.16 1gxiE2 SER 53 HB3 0.18 0.04 0.09 -0.04 3.93 4.20 1gxiE2 GLY 54 H 0.08 0.68 -0.20 -0.55 8.43 8.45 1gxiE2 GLY 54 HA2 0.07 0.10 0.24 -0.51 4.01 3.92 1gxiE2 GLY 54 HA3 0.06 0.08 0.41 -0.51 4.01 4.05 1gxiE2 VAL 55 H 0.11 0.17 0.01 -0.55 8.24 7.98 1gxiE2 VAL 55 HA 0.10 0.13 0.65 -0.75 4.13 4.27 1gxiE2 VAL 55 HB 0.13 0.02 0.06 -0.04 2.12 2.29 1gxiE2 VAL 55 HG13 0.23 -0.00 0.10 -0.04 0.97 1.26 1gxiE2 VAL 55 HG23 0.24 0.04 -0.07 -0.04 0.95 1.11 1gxiE2 ASN 56 H 0.06 0.51 0.19 -0.55 8.53 8.75 1gxiE2 ASN 56 HA -0.01 0.10 0.63 -0.75 4.76 4.73 1gxiE2 ASN 56 HB2 -0.03 -0.05 0.07 -0.04 2.88 2.83 1gxiE2 ASN 56 HB3 0.02 0.07 -0.05 -0.04 2.79 2.79 1gxiE2 ASN 56 HD21 0.04 0.13 0.07 -0.04 7.03 7.23 1gxiE2 ASN 56 HD22 0.02 -0.05 0.09 -0.04 7.74 7.76 1gxiE2 THR 57 H 0.03 0.19 0.13 -0.55 8.28 8.08 1gxiE2 THR 57 HA -0.06 0.43 0.69 -0.75 4.39 4.70 1gxiE2 THR 57 HB -0.01 -0.02 -0.06 -0.04 4.32 4.20 1gxiE2 THR 57 HG23 -0.08 -0.00 -0.21 -0.04 1.22 0.88 1gxiE2 ASN 58 H 0.14 0.40 0.23 -0.55 8.53 8.74 1gxiE2 ASN 58 HA 0.06 0.09 0.55 -0.75 4.76 4.70 1gxiE2 ASN 58 HB2 0.21 0.06 -0.32 -0.04 2.88 2.79 1gxiE2 ASN 58 HB3 0.34 0.01 -0.14 -0.04 2.79 2.96 1gxiE2 ASN 58 HD21 0.38 0.00 -0.07 -0.04 7.03 7.30 1gxiE2 ASN 58 HD22 0.06 0.01 -0.02 -0.04 7.74 7.76 1gxiE2 ASN 59 H -0.11 0.15 0.11 -0.55 8.53 8.14 1gxiE2 ASN 59 HA -0.04 0.13 0.53 -0.75 4.76 4.63 1gxiE2 ASN 59 HB2 -0.58 0.00 0.13 -0.04 2.88 2.39 1gxiE2 ASN 59 HB3 -0.61 0.03 0.02 -0.04 2.79 2.20 1gxiE2 ASN 59 HD21 0.06 -0.00 -0.01 -0.04 7.03 7.03 1gxiE2 ASN 59 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1gxiE2 PHE 60 H 0.15 0.91 0.26 -0.55 8.34 9.11 1gxiE2 PHE 60 HA 0.01 0.13 0.76 -0.75 4.62 4.76 1gxiE2 PHE 60 HB2 0.04 -0.05 -0.31 -0.04 3.15 2.79 1gxiE2 PHE 60 HB3 0.07 -0.03 -0.33 -0.04 3.06 2.72 1gxiE2 PHE 60 HD2 0.08 0.02 -0.27 -0.04 7.28 7.06 1gxiE2 PHE 60 HE2 0.22 -0.00 -0.23 -0.04 7.38 7.33 1gxiE2 PHE 60 HZ 0.13 0.00 -0.20 -0.04 7.32 7.21 1gxiE2 ALA 61 H 0.23 0.20 0.04 -0.55 8.40 8.33 1gxiE2 ALA 61 HA 0.21 0.16 0.82 -0.75 4.34 4.77 1gxiE2 ALA 61 HB3 0.17 0.04 0.10 -0.04 1.41 1.67 1gxiE2 GLU 62 H 0.13 0.23 0.10 -0.55 8.60 8.52 1gxiE2 GLU 62 HA 0.09 0.01 0.23 -0.75 4.29 3.87 1gxiE2 GLU 62 HB2 0.07 -0.02 0.14 -0.04 2.09 2.24 1gxiE2 GLU 62 HB3 0.05 0.05 0.09 -0.04 1.99 2.13 1gxiE2 GLU 62 HG2 0.04 0.09 0.00 -0.04 2.34 2.43 1gxiE2 GLU 62 HG3 0.04 -0.06 0.06 -0.04 2.34 2.33 1gxiE2 ASN 63 H 0.07 0.06 -0.41 -0.55 8.53 7.71 1gxiE2 ASN 63 HA 0.05 0.07 0.41 -0.75 4.76 4.53 1gxiE2 ASN 63 HB2 0.04 -0.02 0.07 -0.04 2.88 2.93 1gxiE2 ASN 63 HB3 0.07 0.01 0.07 -0.04 2.79 2.90 1gxiE2 ASN 63 HD21 0.06 0.02 -0.38 -0.04 7.03 6.69 1gxiE2 ASN 63 HD22 0.04 0.00 -0.10 -0.04 7.74 7.64 1gxiE2 GLU 64 H 0.12 0.48 0.01 -0.55 8.60 8.66 1gxiE2 GLU 64 HA 0.09 0.23 0.62 -0.75 4.29 4.47 1gxiE2 GLU 64 HB2 0.12 0.06 -0.26 -0.04 2.09 1.98 1gxiE2 GLU 64 HB3 0.09 0.01 -0.01 -0.04 1.99 2.03 1gxiE2 GLU 64 HG2 0.34 -0.05 -0.21 -0.04 2.34 2.37 1gxiE2 GLU 64 HG3 0.20 -0.09 -0.12 -0.04 2.34 2.29 1gxiE2 LEU 65 H 0.08 0.37 -0.53 -0.55 8.37 7.74 1gxiE2 LEU 65 HA 0.03 0.15 0.57 -0.75 4.35 4.34 1gxiE2 LEU 65 HB2 0.04 0.15 0.02 -0.04 1.64 1.81 1gxiE2 LEU 65 HB3 -0.01 -0.07 -0.25 -0.04 1.64 1.27 1gxiE2 LEU 65 HG 0.08 -0.08 -0.30 -0.04 1.64 1.31 1gxiE2 LEU 65 HD13 -0.20 0.01 -0.33 -0.04 0.93 0.36 1gxiE2 LEU 65 HD23 0.26 -0.02 -0.58 -0.04 0.89 0.51 1gxiE2 GLU 66 H 0.02 0.49 0.11 -0.55 8.60 8.68 1gxiE2 GLU 66 HA 0.02 0.14 0.75 -0.75 4.29 4.44 1gxiE2 GLU 66 HB2 0.01 -0.05 0.17 -0.04 2.09 2.18 1gxiE2 GLU 66 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 1gxiE2 GLU 66 HG2 0.04 0.11 -0.02 -0.04 2.34 2.43 1gxiE2 GLU 66 HG3 0.03 -0.00 -0.01 -0.04 2.34 2.32 1gxiE2 LEU 67 H 0.00 0.22 0.12 -0.55 8.37 8.17 1gxiE2 LEU 67 HA -0.02 -0.10 0.39 -0.75 4.35 3.87 1gxiE2 LEU 67 HB2 -0.00 0.06 0.09 -0.04 1.64 1.74 1gxiE2 LEU 67 HB3 -0.00 0.06 0.01 -0.04 1.64 1.66 1gxiE2 LEU 67 HG -0.01 -0.12 -0.04 -0.04 1.64 1.42 1gxiE2 LEU 67 HD13 -0.00 0.03 -0.20 -0.04 0.93 0.72 1gxiE2 LEU 67 HD23 -0.01 -0.02 -0.28 -0.04 0.89 0.54 1gxiE2 VAL 68 H -0.02 -0.02 0.18 -0.55 8.24 7.83 1gxiE2 VAL 68 HA -0.01 0.18 0.83 -0.75 4.13 4.38 1gxiE2 VAL 68 HB -0.02 0.03 0.11 -0.04 2.12 2.20 1gxiE2 VAL 68 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.96 1gxiE2 VAL 68 HG23 -0.02 0.04 -0.08 -0.04 0.95 0.85 1gxiE2 GLN 69 H -0.03 0.01 0.13 -0.55 8.47 8.03 1gxiE2 GLN 69 HA -0.02 0.23 0.76 -0.75 4.36 4.58 1gxiE2 GLN 69 HB2 -0.03 0.10 0.13 -0.04 2.15 2.31 1gxiE2 GLN 69 HB3 -0.03 -0.29 0.35 -0.04 2.02 2.00 1gxiE2 GLN 69 HG2 -0.02 -0.01 -0.29 -0.04 2.40 2.04 1gxiE2 GLN 69 HG3 -0.02 0.10 -0.02 -0.04 2.39 2.41 1gxiE2 GLN 69 HE21 -0.03 -0.01 -0.10 -0.04 6.97 6.79 1gxiE2 GLN 69 HE22 -0.03 0.16 0.02 -0.04 7.69 7.79 1gxiE2 ALA 70 H -0.01 0.30 0.07 -0.55 8.40 8.20 1gxiE2 ALA 70 HA -0.01 0.09 0.41 -0.75 4.34 4.07 1gxiE2 ALA 70 HB3 -0.01 0.04 0.13 -0.04 1.41 1.52 1gxiE2 ALA 71 H -0.02 0.52 0.03 -0.55 8.40 8.38 1gxiE2 ALA 71 HA -0.02 0.14 0.23 -0.75 4.34 3.94 1gxiE2 ALA 71 HB3 -0.03 -0.02 -0.19 -0.04 1.41 1.13 1gxiE2 ALA 72 H -0.01 0.60 0.03 -0.55 8.40 8.47 1gxiE2 ALA 72 HA -0.01 0.04 0.55 -0.75 4.34 4.17 1gxiE2 ALA 72 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.34 1gxiE2 LYS 73 H -0.01 0.12 0.05 -0.55 8.42 8.03 1gxiE2 LYS 73 HA -0.01 0.19 0.51 -0.75 4.32 4.26 1gxiE2 LYS 73 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 1gxiE2 LYS 73 HB3 -0.01 0.03 0.06 -0.04 1.79 1.84 1gxiE2 LYS 73 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.40 1gxiE2 LYS 73 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1gxiE2 LYS 73 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1gxiE2 LYS 73 HD3 -0.01 0.02 0.00 -0.04 1.68 1.66 1gxiE2 LYS 73 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.97 1gxiE2 LYS 73 HE3 -0.00 -0.01 0.05 -0.04 2.99 2.98