============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 30.605 62.967 26.893 -99.200 -91.000 PHE 24 1.000 25.575 65.753 24.370 -99.200 -91.000 TRP 32 1.040 21.259 67.458 20.123 -99.200 -91.000 TRP6 32 1.020 19.500 66.137 21.008 -99.200 -91.000 PHE 35 1.000 19.636 65.104 31.953 -99.200 -91.000 HIS 47 0.900 23.793 50.722 37.373 -99.200 -91.000 PHE 55 1.000 14.814 60.536 31.761 -99.200 -91.000 TYR 60 0.840 16.054 63.580 28.435 -99.200 -91.000 TYR 69 0.840 35.503 48.988 24.005 -99.200 -91.000 TRP 70 1.040 35.084 49.418 18.577 -99.200 -91.000 TRP6 70 1.020 35.188 47.144 19.266 -99.200 -91.000 PHE 78 1.000 31.340 53.025 8.682 -99.200 -91.000 HIS 79 0.900 29.233 52.531 13.111 -99.200 -91.000 HIS 81 0.900 29.235 60.447 17.634 -99.200 -91.000 PHE 86 1.000 16.007 58.195 25.492 -99.200 -91.000 TYR 93 0.840 12.462 56.026 29.547 -99.200 -91.000 TYR 102 0.840 34.577 48.268 9.503 -99.200 -91.000 TYR 104 0.840 25.673 51.961 16.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g5uB1 CYS 10 HA -0.01 0.09 0.27 -0.75 4.58 4.17 2g5uB1 CYS 10 HB2 0.00 0.01 0.16 -0.04 2.97 3.10 2g5uB1 CYS 10 HB3 0.01 0.01 0.14 -0.04 2.97 3.09 2g5uB1 PRO 11 HA -0.01 0.18 0.45 -0.51 4.44 4.55 2g5uB1 PRO 11 HB2 0.08 0.03 0.03 -0.04 2.28 2.39 2g5uB1 PRO 11 HB3 0.09 0.03 0.04 -0.04 2.02 2.14 2g5uB1 PRO 11 HG2 -0.45 0.03 -0.21 -0.04 2.03 1.36 2g5uB1 PRO 11 HG3 0.11 0.05 -0.24 -0.04 2.03 1.90 2g5uB1 PRO 11 HD2 -0.06 0.09 -0.18 -0.04 3.68 3.49 2g5uB1 PRO 11 HD3 0.02 0.01 -0.06 -0.04 3.65 3.57 2g5uB1 LEU 12 H -0.15 0.10 -0.39 -0.55 8.37 7.39 2g5uB1 LEU 12 HA -0.12 0.30 0.96 -0.75 4.35 4.73 2g5uB1 LEU 12 HB2 -0.75 0.04 -0.20 -0.04 1.64 0.68 2g5uB1 LEU 12 HB3 -0.30 -0.11 -0.04 -0.04 1.64 1.15 2g5uB1 LEU 12 HG -0.11 -0.01 -0.36 -0.04 1.64 1.12 2g5uB1 LEU 12 HD13 -0.08 0.03 -0.08 -0.04 0.93 0.76 2g5uB1 LEU 12 HD23 -0.08 -0.01 -0.19 -0.04 0.89 0.57 2g5uB1 MET 13 H -0.08 0.71 0.36 -0.55 8.47 8.91 2g5uB1 MET 13 HA -0.15 0.24 0.97 -0.75 4.52 4.82 2g5uB1 MET 13 HB2 -0.08 0.02 -0.11 -0.04 2.15 1.94 2g5uB1 MET 13 HB3 -0.10 -0.03 0.05 -0.04 2.03 1.90 2g5uB1 MET 13 HG2 -0.48 0.19 0.09 -0.04 2.63 2.39 2g5uB1 MET 13 HG3 -0.42 -0.05 -0.04 -0.04 2.56 2.01 2g5uB1 MET 13 HE3 -0.01 -0.00 -0.12 -0.04 2.10 1.93 2g5uB1 VAL 14 H -0.19 0.45 0.31 -0.55 8.24 8.26 2g5uB1 VAL 14 HA -0.10 0.34 1.03 -0.75 4.13 4.65 2g5uB1 VAL 14 HB -0.11 -0.07 0.06 -0.04 2.12 1.96 2g5uB1 VAL 14 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.68 2g5uB1 VAL 14 HG23 -0.07 -0.01 -0.22 -0.04 0.95 0.61 2g5uB1 LYS 15 H -0.09 0.68 0.36 -0.55 8.42 8.83 2g5uB1 LYS 15 HA -0.10 0.29 0.99 -0.75 4.32 4.74 2g5uB1 LYS 15 HB2 -0.08 -0.04 -0.15 -0.04 1.87 1.56 2g5uB1 LYS 15 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.66 2g5uB1 LYS 15 HG2 -0.05 -0.02 -0.23 -0.04 1.46 1.12 2g5uB1 LYS 15 HG3 -0.05 0.08 -0.06 -0.04 1.46 1.38 2g5uB1 LYS 15 HD2 -0.03 -0.03 -0.10 -0.04 1.69 1.49 2g5uB1 LYS 15 HD3 -0.03 -0.05 -0.11 -0.04 1.68 1.45 2g5uB1 LYS 15 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2g5uB1 LYS 15 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.81 2g5uB1 VAL 16 H -0.09 0.69 0.37 -0.55 8.24 8.65 2g5uB1 VAL 16 HA -0.09 0.25 1.19 -0.75 4.13 4.74 2g5uB1 VAL 16 HB -0.18 0.06 0.16 -0.04 2.12 2.12 2g5uB1 VAL 16 HG13 -0.22 -0.01 -0.05 -0.04 0.97 0.64 2g5uB1 VAL 16 HG23 -0.13 -0.00 -0.21 -0.04 0.95 0.57 2g5uB1 LEU 17 H -0.06 0.66 0.47 -0.55 8.37 8.89 2g5uB1 LEU 17 HA -0.05 0.15 1.04 -0.75 4.35 4.73 2g5uB1 LEU 17 HB2 0.01 -0.05 0.06 -0.04 1.64 1.62 2g5uB1 LEU 17 HB3 0.01 0.05 -0.05 -0.04 1.64 1.61 2g5uB1 LEU 17 HG -0.02 -0.03 -0.26 -0.04 1.64 1.28 2g5uB1 LEU 17 HD13 0.00 -0.00 -0.14 -0.04 0.93 0.76 2g5uB1 LEU 17 HD23 -0.02 0.04 -0.15 -0.04 0.89 0.73 2g5uB1 ASP 18 H 0.01 0.80 0.26 -0.55 8.40 8.92 2g5uB1 ASP 18 HA 0.12 0.16 0.91 -0.75 4.63 5.07 2g5uB1 ASP 18 HB2 -0.01 0.05 -0.08 -0.04 2.71 2.63 2g5uB1 ASP 18 HB3 0.08 0.09 0.15 -0.04 2.70 2.98 2g5uB1 ALA 19 H 0.26 0.79 0.32 -0.55 8.40 9.23 2g5uB1 ALA 19 HA 0.11 0.11 0.48 -0.75 4.34 4.29 2g5uB1 ALA 19 HB3 0.13 0.01 -0.04 -0.04 1.41 1.47 2g5uB1 VAL 20 H 0.34 0.04 -0.11 -0.55 8.24 7.96 2g5uB1 VAL 20 HA 0.12 0.17 0.66 -0.75 4.13 4.32 2g5uB1 VAL 20 HB 0.44 -0.04 0.08 -0.04 2.12 2.56 2g5uB1 VAL 20 HG13 0.14 0.02 -0.08 -0.04 0.97 1.01 2g5uB1 VAL 20 HG23 0.06 0.00 0.06 -0.04 0.95 1.04 2g5uB1 ARG 21 H 0.20 -0.03 -0.08 -0.55 8.46 7.99 2g5uB1 ARG 21 HA 0.09 0.23 0.75 -0.75 4.34 4.66 2g5uB1 ARG 21 HB2 0.12 -0.05 0.02 -0.04 1.90 1.95 2g5uB1 ARG 21 HB3 0.08 0.05 0.02 -0.04 1.80 1.91 2g5uB1 ARG 21 HG2 0.09 0.05 -0.02 -0.04 1.67 1.74 2g5uB1 ARG 21 HG3 0.15 -0.05 -0.28 -0.04 1.67 1.45 2g5uB1 ARG 21 HD2 0.17 0.03 -0.05 -0.04 3.22 3.33 2g5uB1 ARG 21 HD3 0.15 -0.07 -0.02 -0.04 3.22 3.24 2g5uB1 GLY 22 H 0.10 0.13 -0.14 -0.55 8.43 7.97 2g5uB1 GLY 22 HA2 0.06 0.02 0.30 -0.51 4.01 3.87 2g5uB1 GLY 22 HA3 0.05 0.05 0.41 -0.51 4.01 4.01 2g5uB1 SER 23 H 0.06 0.22 0.15 -0.55 8.46 8.35 2g5uB1 SER 23 HA 0.02 0.20 0.85 -0.75 4.49 4.80 2g5uB1 SER 23 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 2g5uB1 SER 23 HB3 0.04 0.08 -0.33 -0.04 3.93 3.68 2g5uB1 PRO 24 HA -0.04 0.11 0.65 -0.51 4.44 4.65 2g5uB1 PRO 24 HB2 -0.02 0.05 -0.21 -0.04 2.28 2.07 2g5uB1 PRO 24 HB3 -0.03 0.06 -0.69 -0.04 2.02 1.32 2g5uB1 PRO 24 HG2 -0.00 0.10 0.12 -0.04 2.03 2.21 2g5uB1 PRO 24 HG3 -0.01 0.05 0.03 -0.04 2.03 2.07 2g5uB1 PRO 24 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 2g5uB1 PRO 24 HD3 0.01 0.14 0.20 -0.04 3.65 3.96 2g5uB1 ALA 25 H -0.13 0.70 0.23 -0.55 8.40 8.66 2g5uB1 ALA 25 HA -0.14 0.11 0.71 -0.75 4.34 4.26 2g5uB1 ALA 25 HB3 -0.64 -0.02 -0.16 -0.04 1.41 0.54 2g5uB1 ILE 26 H 0.08 0.21 0.01 -0.55 8.25 8.00 2g5uB1 ILE 26 HA -0.04 0.18 0.46 -0.75 4.18 4.04 2g5uB1 ILE 26 HB 0.03 0.01 0.00 -0.04 1.89 1.90 2g5uB1 ILE 26 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.36 2g5uB1 ILE 26 HG13 -0.00 -0.07 -0.43 -0.04 1.21 0.67 2g5uB1 ILE 26 HG23 -0.00 -0.00 -0.26 -0.04 0.93 0.63 2g5uB1 ILE 26 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 2g5uB1 ASN 27 H -0.03 0.54 0.09 -0.55 8.53 8.59 2g5uB1 ASN 27 HA -0.02 0.07 0.28 -0.75 4.76 4.33 2g5uB1 ASN 27 HB2 0.02 0.15 -0.60 -0.04 2.88 2.41 2g5uB1 ASN 27 HB3 0.01 -0.03 0.24 -0.04 2.79 2.98 2g5uB1 ASN 27 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2g5uB1 ASN 27 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.70 2g5uB1 VAL 28 H -0.07 0.10 -0.14 -0.55 8.24 7.58 2g5uB1 VAL 28 HA -0.02 0.16 0.61 -0.75 4.13 4.12 2g5uB1 VAL 28 HB -0.16 -0.04 -0.03 -0.04 2.12 1.85 2g5uB1 VAL 28 HG13 -0.14 0.05 -0.23 -0.04 0.97 0.61 2g5uB1 VAL 28 HG23 -0.37 0.01 -0.34 -0.04 0.95 0.21 2g5uB1 ALA 29 H -0.01 0.16 0.21 -0.55 8.40 8.21 2g5uB1 ALA 29 HA -0.08 0.25 0.75 -0.75 4.34 4.51 2g5uB1 ALA 29 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 2g5uB1 VAL 30 H -0.18 0.74 0.44 -0.55 8.24 8.68 2g5uB1 VAL 30 HA -0.05 0.28 1.09 -0.75 4.13 4.70 2g5uB1 VAL 30 HB -0.12 -0.05 -0.01 -0.04 2.12 1.89 2g5uB1 VAL 30 HG13 -0.07 -0.01 -0.28 -0.04 0.97 0.57 2g5uB1 VAL 30 HG23 -0.09 0.01 -0.27 -0.04 0.95 0.57 2g5uB1 HIS 31 H 0.04 0.65 0.37 -0.55 8.41 8.93 2g5uB1 HIS 31 HA -0.20 0.21 1.17 -0.75 4.63 5.05 2g5uB1 HIS 31 HB2 -0.04 -0.04 0.12 -0.04 3.26 3.26 2g5uB1 HIS 31 HB3 -0.60 0.05 0.02 -0.04 3.20 2.63 2g5uB1 HIS 31 HD2 -0.13 0.02 0.01 -0.04 6.97 6.83 2g5uB1 HIS 31 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60 2g5uB1 VAL 32 H -0.24 0.88 0.49 -0.55 8.24 8.81 2g5uB1 VAL 32 HA -0.04 0.36 1.14 -0.75 4.13 4.84 2g5uB1 VAL 32 HB 0.16 -0.07 0.11 -0.04 2.12 2.27 2g5uB1 VAL 32 HG13 0.24 0.01 -0.12 -0.04 0.97 1.06 2g5uB1 VAL 32 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 2g5uB1 PHE 33 H 0.13 0.67 0.41 -0.55 8.34 9.00 2g5uB1 PHE 33 HA 0.21 0.25 0.86 -0.75 4.62 5.18 2g5uB1 PHE 33 HB2 -0.20 -0.09 -0.05 -0.04 3.15 2.77 2g5uB1 PHE 33 HB3 0.28 0.01 -0.20 -0.04 3.06 3.11 2g5uB1 PHE 33 HD2 -0.08 0.04 -0.39 -0.04 7.28 6.82 2g5uB1 PHE 33 HE2 -0.07 -0.00 -0.13 -0.04 7.38 7.13 2g5uB1 PHE 33 HZ -0.16 -0.01 -0.10 -0.04 7.32 7.01 2g5uB1 ARG 34 H 0.30 0.64 0.25 -0.55 8.46 9.10 2g5uB1 ARG 34 HA -0.23 0.23 1.01 -0.75 4.34 4.60 2g5uB1 ARG 34 HB2 -0.44 -0.02 -0.04 -0.04 1.90 1.36 2g5uB1 ARG 34 HB3 -0.06 -0.02 0.05 -0.04 1.80 1.73 2g5uB1 ARG 34 HG2 -0.38 0.11 -0.06 -0.04 1.67 1.30 2g5uB1 ARG 34 HG3 -1.25 0.02 0.02 -0.04 1.67 0.42 2g5uB1 ARG 34 HD2 -0.36 0.00 -0.04 -0.04 3.22 2.78 2g5uB1 ARG 34 HD3 -0.12 -0.05 -0.03 -0.04 3.22 2.97 2g5uB1 LYS 35 H -0.21 0.60 0.30 -0.55 8.42 8.56 2g5uB1 LYS 35 HA -0.54 0.14 0.64 -0.75 4.32 3.80 2g5uB1 LYS 35 HB2 -0.79 -0.01 0.06 -0.04 1.87 1.08 2g5uB1 LYS 35 HB3 -0.40 -0.07 0.17 -0.04 1.79 1.45 2g5uB1 LYS 35 HG2 -0.49 0.11 -0.11 -0.04 1.46 0.93 2g5uB1 LYS 35 HG3 -1.17 0.01 -0.18 -0.04 1.46 0.07 2g5uB1 LYS 35 HD2 -0.38 -0.05 -0.03 -0.04 1.69 1.19 2g5uB1 LYS 35 HD3 -0.38 0.00 -0.05 -0.04 1.68 1.22 2g5uB1 LYS 35 HE2 -1.04 -0.03 -0.12 -0.04 2.99 1.76 2g5uB1 LYS 35 HE3 -0.30 -0.02 -0.07 -0.04 2.99 2.56 2g5uB1 ALA 36 H -0.24 0.83 0.38 -0.55 8.40 8.81 2g5uB1 ALA 36 HA -0.11 0.18 0.61 -0.75 4.34 4.26 2g5uB1 ALA 36 HB3 -0.06 -0.04 0.10 -0.04 1.41 1.37 2g5uB1 ALA 37 H -0.07 0.17 0.17 -0.55 8.40 8.11 2g5uB1 ALA 37 HA -0.09 0.13 0.38 -0.75 4.34 3.99 2g5uB1 ALA 37 HB3 -0.05 0.02 0.12 -0.04 1.41 1.45 2g5uB1 ASP 38 H -0.08 0.02 -0.24 -0.55 8.40 7.55 2g5uB1 ASP 38 HA -0.08 0.21 0.64 -0.75 4.63 4.66 2g5uB1 ASP 38 HB2 -0.06 0.05 0.15 -0.04 2.71 2.81 2g5uB1 ASP 38 HB3 -0.05 0.02 0.04 -0.04 2.70 2.67 2g5uB1 ASP 39 H -0.17 0.47 -0.49 -0.55 8.40 7.67 2g5uB1 ASP 39 HA -0.31 0.09 0.24 -0.75 4.63 3.90 2g5uB1 ASP 39 HB2 -0.13 0.16 -0.12 -0.04 2.71 2.58 2g5uB1 ASP 39 HB3 -0.20 -0.05 0.21 -0.04 2.70 2.62 2g5uB1 THR 40 H -0.19 -0.08 -0.38 -0.55 8.28 7.08 2g5uB1 THR 40 HA -0.19 0.18 0.70 -0.75 4.39 4.33 2g5uB1 THR 40 HB -0.08 -0.14 -0.05 -0.04 4.32 4.01 2g5uB1 THR 40 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.94 2g5uB1 TRP 41 H 0.04 0.17 0.09 -0.55 7.97 7.73 2g5uB1 TRP 41 HA -0.03 0.21 0.78 -0.75 4.62 4.82 2g5uB1 TRP 41 HB2 -0.25 -0.02 0.10 -0.04 3.23 3.02 2g5uB1 TRP 41 HB3 -0.20 0.01 -0.14 -0.04 3.23 2.86 2g5uB1 TRP 41 HD1 -0.17 -0.00 -0.04 -0.04 7.22 6.98 2g5uB1 TRP 41 HE1 -0.08 0.01 -0.09 -0.04 10.20 9.99 2g5uB1 TRP 41 HE3 0.00 0.02 -0.57 -0.04 7.59 7.00 2g5uB1 TRP 41 HZ2 -0.05 0.00 -0.14 -0.04 7.44 7.21 2g5uB1 TRP 41 HZ3 -0.15 0.10 -0.37 -0.04 7.13 6.67 2g5uB1 TRP 41 HH2 -0.08 0.00 -0.31 -0.04 7.19 6.76 2g5uB1 GLU 42 H 0.24 0.70 0.26 -0.55 8.60 9.25 2g5uB1 GLU 42 HA 0.23 0.19 0.97 -0.75 4.29 4.92 2g5uB1 GLU 42 HB2 0.15 0.13 0.03 -0.04 2.09 2.36 2g5uB1 GLU 42 HB3 0.10 -0.08 0.04 -0.04 1.99 2.00 2g5uB1 GLU 42 HG2 0.06 -0.01 0.06 -0.04 2.34 2.41 2g5uB1 GLU 42 HG3 0.16 -0.08 0.15 -0.04 2.34 2.53 2g5uB1 PRO 43 HA -0.01 0.09 0.57 -0.51 4.44 4.58 2g5uB1 PRO 43 HB2 0.09 0.02 0.04 -0.04 2.28 2.38 2g5uB1 PRO 43 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 2g5uB1 PRO 43 HG2 0.14 0.02 0.08 -0.04 2.03 2.24 2g5uB1 PRO 43 HG3 0.31 0.03 0.07 -0.04 2.03 2.40 2g5uB1 PRO 43 HD2 0.17 0.07 0.23 -0.04 3.68 4.11 2g5uB1 PRO 43 HD3 0.29 0.23 0.22 -0.04 3.65 4.34 2g5uB1 PHE 44 H -0.00 0.41 0.44 -0.55 8.34 8.63 2g5uB1 PHE 44 HA 0.05 0.16 0.92 -0.75 4.62 5.00 2g5uB1 PHE 44 HB2 0.13 -0.01 -0.18 -0.04 3.15 3.05 2g5uB1 PHE 44 HB3 0.07 -0.03 -0.31 -0.04 3.06 2.75 2g5uB1 PHE 44 HD2 0.12 -0.01 -0.14 -0.04 7.28 7.22 2g5uB1 PHE 44 HE2 0.14 0.01 -0.13 -0.04 7.38 7.36 2g5uB1 PHE 44 HZ 0.26 -0.08 -0.24 -0.04 7.32 7.22 2g5uB1 ALA 45 H -0.02 0.39 0.40 -0.55 8.40 8.63 2g5uB1 ALA 45 HA -0.17 0.13 0.65 -0.75 4.34 4.20 2g5uB1 ALA 45 HB3 -0.14 0.04 -0.01 -0.04 1.41 1.26 2g5uB1 SER 46 H -0.13 0.35 0.28 -0.55 8.46 8.41 2g5uB1 SER 46 HA -0.23 0.16 0.54 -0.75 4.49 4.21 2g5uB1 SER 46 HB2 -0.64 0.07 0.29 -0.04 3.95 3.63 2g5uB1 SER 46 HB3 -0.31 -0.01 0.18 -0.04 3.93 3.75 2g5uB1 GLY 47 H -0.27 0.58 0.42 -0.55 8.43 8.62 2g5uB1 GLY 47 HA2 -0.11 0.06 0.45 -0.51 4.01 3.89 2g5uB1 GLY 47 HA3 -0.11 0.09 0.39 -0.51 4.01 3.87 2g5uB1 LYS 48 H -0.07 0.27 0.18 -0.55 8.42 8.24 2g5uB1 LYS 48 HA -0.08 0.31 0.77 -0.75 4.32 4.56 2g5uB1 LYS 48 HB2 -0.04 -0.03 0.04 -0.04 1.87 1.79 2g5uB1 LYS 48 HB3 -0.04 0.03 -0.11 -0.04 1.79 1.63 2g5uB1 LYS 48 HG2 -0.05 0.02 -0.26 -0.04 1.46 1.13 2g5uB1 LYS 48 HG3 -0.05 -0.05 -0.22 -0.04 1.46 1.10 2g5uB1 LYS 48 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 2g5uB1 LYS 48 HD3 -0.02 0.00 -0.11 -0.04 1.68 1.51 2g5uB1 LYS 48 HE2 -0.01 -0.01 -0.17 -0.04 2.99 2.75 2g5uB1 LYS 48 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.82 2g5uB1 THR 49 H -0.08 0.45 0.15 -0.55 8.28 8.26 2g5uB1 THR 49 HA -0.07 0.14 0.25 -0.75 4.39 3.96 2g5uB1 THR 49 HB -0.08 -0.09 -0.22 -0.04 4.32 3.89 2g5uB1 THR 49 HG23 -0.11 0.04 -0.12 -0.04 1.22 0.99 2g5uB1 SER 50 H -0.03 0.52 0.29 -0.55 8.46 8.70 2g5uB1 SER 50 HA -0.01 0.18 0.53 -0.75 4.49 4.44 2g5uB1 SER 50 HB2 0.01 -0.03 0.25 -0.04 3.95 4.13 2g5uB1 SER 50 HB3 0.02 0.19 0.24 -0.04 3.93 4.33 2g5uB1 GLU 51 H -0.00 0.20 0.19 -0.55 8.60 8.44 2g5uB1 GLU 51 HA -0.01 0.14 0.44 -0.75 4.29 4.10 2g5uB1 GLU 51 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 2g5uB1 GLU 51 HB3 -0.00 0.07 0.10 -0.04 1.99 2.12 2g5uB1 GLU 51 HG2 -0.00 -0.08 0.12 -0.04 2.34 2.33 2g5uB1 GLU 51 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 2g5uB1 SER 52 H 0.00 -0.01 -0.28 -0.55 8.46 7.62 2g5uB1 SER 52 HA -0.00 0.25 0.74 -0.75 4.49 4.73 2g5uB1 SER 52 HB2 0.01 0.07 0.13 -0.04 3.95 4.12 2g5uB1 SER 52 HB3 0.01 0.01 0.03 -0.04 3.93 3.95 2g5uB1 GLY 53 H -0.03 0.43 -0.52 -0.55 8.43 7.77 2g5uB1 GLY 53 HA2 -0.07 0.27 0.20 -0.51 4.01 3.90 2g5uB1 GLY 53 HA3 -0.06 0.13 0.55 -0.51 4.01 4.12 2g5uB1 GLU 54 H -0.02 -0.09 -0.13 -0.55 8.60 7.80 2g5uB1 GLU 54 HA -0.13 0.41 0.99 -0.75 4.29 4.81 2g5uB1 GLU 54 HB2 0.07 -0.11 -0.03 -0.04 2.09 1.98 2g5uB1 GLU 54 HB3 -0.32 0.03 -0.04 -0.04 1.99 1.62 2g5uB1 GLU 54 HG2 -0.08 0.06 -0.11 -0.04 2.34 2.16 2g5uB1 GLU 54 HG3 -0.02 0.11 -0.35 -0.04 2.34 2.05 2g5uB1 LEU 55 H -0.25 0.63 0.28 -0.55 8.37 8.49 2g5uB1 LEU 55 HA -0.07 0.12 0.83 -0.75 4.35 4.48 2g5uB1 LEU 55 HB2 -0.10 -0.01 -0.23 -0.04 1.64 1.26 2g5uB1 LEU 55 HB3 -0.13 -0.03 0.11 -0.04 1.64 1.55 2g5uB1 LEU 55 HG -0.09 -0.00 -0.24 -0.04 1.64 1.27 2g5uB1 LEU 55 HD13 -0.06 0.05 -0.07 -0.04 0.93 0.80 2g5uB1 LEU 55 HD23 -0.10 -0.01 -0.29 -0.04 0.89 0.44 2g5uB1 HIS 56 H 0.04 0.18 0.11 -0.55 8.41 8.20 2g5uB1 HIS 56 HA -0.05 0.17 0.83 -0.75 4.63 4.83 2g5uB1 HIS 56 HB2 -0.04 -0.00 0.05 -0.04 3.26 3.23 2g5uB1 HIS 56 HB3 -0.04 0.04 0.08 -0.04 3.20 3.24 2g5uB1 HIS 56 HD2 -0.04 -0.02 -0.13 -0.04 6.97 6.74 2g5uB1 HIS 56 HE1 -0.03 0.04 -0.07 -0.04 7.75 7.65 2g5uB1 GLY 57 H 0.05 0.20 0.18 -0.55 8.43 8.31 2g5uB1 GLY 57 HA2 -0.00 0.08 0.36 -0.51 4.01 3.94 2g5uB1 GLY 57 HA3 0.00 0.06 0.27 -0.51 4.01 3.84 2g5uB1 LEU 58 H -0.04 0.13 -0.18 -0.55 8.37 7.72 2g5uB1 LEU 58 HA -0.07 0.12 0.44 -0.75 4.35 4.09 2g5uB1 LEU 58 HB2 -0.06 0.06 -0.03 -0.04 1.64 1.57 2g5uB1 LEU 58 HB3 -0.02 -0.03 -0.13 -0.04 1.64 1.42 2g5uB1 LEU 58 HG -0.07 0.01 -0.30 -0.04 1.64 1.24 2g5uB1 LEU 58 HD13 -0.06 0.01 -0.23 -0.04 0.93 0.60 2g5uB1 LEU 58 HD23 -0.08 -0.00 -0.23 -0.04 0.89 0.53 2g5uB1 THR 59 H -0.04 0.12 -0.11 -0.55 8.28 7.70 2g5uB1 THR 59 HA -0.07 0.18 0.60 -0.75 4.39 4.34 2g5uB1 THR 59 HB 0.07 0.12 -0.39 -0.04 4.32 4.07 2g5uB1 THR 59 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 2g5uB1 THR 60 H 0.08 0.17 0.17 -0.55 8.28 8.15 2g5uB1 THR 60 HA 0.03 0.30 0.94 -0.75 4.39 4.91 2g5uB1 THR 60 HB 0.04 -0.07 0.14 -0.04 4.32 4.39 2g5uB1 THR 60 HG23 0.01 0.05 -0.09 -0.04 1.22 1.14 2g5uB1 GLU 61 H 0.06 0.24 0.17 -0.55 8.60 8.53 2g5uB1 GLU 61 HA 0.18 0.15 0.40 -0.75 4.29 4.26 2g5uB1 GLU 61 HB2 0.07 -0.04 0.12 -0.04 2.09 2.20 2g5uB1 GLU 61 HB3 0.09 0.06 0.04 -0.04 1.99 2.14 2g5uB1 GLU 61 HG2 0.10 0.03 0.02 -0.04 2.34 2.45 2g5uB1 GLU 61 HG3 0.05 0.03 0.07 -0.04 2.34 2.46 2g5uB1 GLU 62 H 0.08 0.01 -0.19 -0.55 8.60 7.95 2g5uB1 GLU 62 HA 0.08 0.13 0.33 -0.75 4.29 4.08 2g5uB1 GLU 62 HB2 0.05 -0.02 0.06 -0.04 2.09 2.14 2g5uB1 GLU 62 HB3 0.06 -0.05 -0.01 -0.04 1.99 1.95 2g5uB1 GLU 62 HG2 0.05 0.02 -0.15 -0.04 2.34 2.22 2g5uB1 GLU 62 HG3 0.05 0.04 0.01 -0.04 2.34 2.40 2g5uB1 GLU 63 H 0.14 -0.01 -0.31 -0.55 8.60 7.87 2g5uB1 GLU 63 HA 0.16 0.12 0.56 -0.75 4.29 4.38 2g5uB1 GLU 63 HB2 0.09 -0.04 0.06 -0.04 2.09 2.16 2g5uB1 GLU 63 HB3 0.18 -0.10 0.10 -0.04 1.99 2.13 2g5uB1 GLU 63 HG2 0.47 0.03 -0.12 -0.04 2.34 2.68 2g5uB1 GLU 63 HG3 0.18 0.01 0.07 -0.04 2.34 2.56 2g5uB1 PHE 64 H 0.32 0.38 -0.19 -0.55 8.34 8.30 2g5uB1 PHE 64 HA 0.18 0.12 0.63 -0.75 4.62 4.79 2g5uB1 PHE 64 HB2 0.16 -0.10 -0.04 -0.04 3.15 3.13 2g5uB1 PHE 64 HB3 0.08 0.01 0.06 -0.04 3.06 3.17 2g5uB1 PHE 64 HD2 -0.18 -0.01 -0.09 -0.04 7.28 6.95 2g5uB1 PHE 64 HE2 -0.65 -0.01 -0.13 -0.04 7.38 6.55 2g5uB1 PHE 64 HZ -0.50 -0.03 -0.12 -0.04 7.32 6.63 2g5uB1 VAL 65 H 0.11 0.47 0.03 -0.55 8.24 8.29 2g5uB1 VAL 65 HA -0.02 0.08 0.59 -0.75 4.13 4.02 2g5uB1 VAL 65 HB -0.01 -0.07 0.10 -0.04 2.12 2.10 2g5uB1 VAL 65 HG13 0.05 0.00 -0.04 -0.04 0.97 0.94 2g5uB1 VAL 65 HG23 0.01 0.05 -0.02 -0.04 0.95 0.95 2g5uB1 GLU 66 H -0.05 0.02 0.11 -0.55 8.60 8.14 2g5uB1 GLU 66 HA -0.09 0.19 0.41 -0.75 4.29 4.04 2g5uB1 GLU 66 HB2 -0.03 -0.07 0.13 -0.04 2.09 2.08 2g5uB1 GLU 66 HB3 -0.03 0.02 0.11 -0.04 1.99 2.04 2g5uB1 GLU 66 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 2g5uB1 GLU 66 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 2g5uB1 GLY 67 H -0.06 0.35 0.41 -0.55 8.43 8.58 2g5uB1 GLY 67 HA2 -0.16 -0.01 0.42 -0.51 4.01 3.76 2g5uB1 GLY 67 HA3 -0.30 0.17 0.44 -0.51 4.01 3.82 2g5uB1 ILE 68 H -0.31 0.21 0.25 -0.55 8.25 7.84 2g5uB1 ILE 68 HA -0.13 0.24 1.08 -0.75 4.18 4.62 2g5uB1 ILE 68 HB -0.18 -0.05 0.15 -0.04 1.89 1.77 2g5uB1 ILE 68 HG12 -0.05 0.01 -0.09 -0.04 1.49 1.32 2g5uB1 ILE 68 HG13 -0.12 -0.06 -0.08 -0.04 1.21 0.91 2g5uB1 ILE 68 HG23 0.13 0.01 -0.17 -0.04 0.93 0.85 2g5uB1 ILE 68 HD13 -0.09 0.01 -0.04 -0.04 0.88 0.71 2g5uB1 TYR 69 H -0.28 0.74 0.43 -0.55 8.29 8.64 2g5uB1 TYR 69 HA 0.01 0.25 1.13 -0.75 4.56 5.20 2g5uB1 TYR 69 HB2 -1.20 -0.02 0.03 -0.04 3.06 1.83 2g5uB1 TYR 69 HB3 -0.31 0.01 -0.03 -0.04 2.98 2.61 2g5uB1 TYR 69 HD2 -0.46 0.02 -0.18 -0.04 7.15 6.49 2g5uB1 TYR 69 HE2 -1.08 0.06 -0.15 -0.04 6.85 5.64 2g5uB1 LYS 70 H 0.01 0.68 0.35 -0.55 8.42 8.91 2g5uB1 LYS 70 HA -0.14 0.30 1.05 -0.75 4.32 4.78 2g5uB1 LYS 70 HB2 -1.61 -0.00 -0.11 -0.04 1.87 0.11 2g5uB1 LYS 70 HB3 -0.86 -0.06 0.04 -0.04 1.79 0.87 2g5uB1 LYS 70 HG2 -0.29 -0.02 -0.39 -0.04 1.46 0.72 2g5uB1 LYS 70 HG3 -0.32 0.01 -0.14 -0.04 1.46 0.97 2g5uB1 LYS 70 HD2 -0.51 -0.02 -0.15 -0.04 1.69 0.98 2g5uB1 LYS 70 HD3 -1.37 0.01 -0.13 -0.04 1.68 0.14 2g5uB1 LYS 70 HE2 -1.72 -0.02 -0.14 -0.04 2.99 1.07 2g5uB1 LYS 70 HE3 -0.75 -0.01 -0.17 -0.04 2.99 2.02 2g5uB1 VAL 71 H 0.05 0.72 0.35 -0.55 8.24 8.81 2g5uB1 VAL 71 HA 0.04 0.24 1.06 -0.75 4.13 4.71 2g5uB1 VAL 71 HB 0.10 -0.04 0.16 -0.04 2.12 2.29 2g5uB1 VAL 71 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.69 2g5uB1 VAL 71 HG23 0.22 0.00 -0.17 -0.04 0.95 0.96 2g5uB1 GLU 72 H 0.03 0.93 0.36 -0.55 8.60 9.38 2g5uB1 GLU 72 HA -0.08 0.27 1.07 -0.75 4.29 4.79 2g5uB1 GLU 72 HB2 -0.11 -0.02 -0.08 -0.04 2.09 1.84 2g5uB1 GLU 72 HB3 0.16 0.03 0.15 -0.04 1.99 2.28 2g5uB1 GLU 72 HG2 -0.09 -0.04 -0.46 -0.04 2.34 1.71 2g5uB1 GLU 72 HG3 -0.59 -0.01 -0.14 -0.04 2.34 1.56 2g5uB1 ILE 73 H -0.06 0.79 0.37 -0.55 8.25 8.80 2g5uB1 ILE 73 HA -0.04 0.27 0.95 -0.75 4.18 4.61 2g5uB1 ILE 73 HB -0.12 -0.09 0.15 -0.04 1.89 1.78 2g5uB1 ILE 73 HG12 -0.08 0.04 -0.20 -0.04 1.49 1.21 2g5uB1 ILE 73 HG13 -0.06 -0.05 -0.44 -0.04 1.21 0.61 2g5uB1 ILE 73 HG23 -0.12 -0.00 -0.20 -0.04 0.93 0.57 2g5uB1 ILE 73 HD13 -0.09 0.00 -0.17 -0.04 0.88 0.57 2g5uB1 ASP 74 H 0.01 0.81 0.24 -0.55 8.40 8.91 2g5uB1 ASP 74 HA 0.09 0.09 0.64 -0.75 4.63 4.70 2g5uB1 ASP 74 HB2 0.09 0.05 0.10 -0.04 2.71 2.91 2g5uB1 ASP 74 HB3 0.05 -0.00 0.30 -0.04 2.70 3.01 2g5uB1 THR 75 H 0.06 0.35 0.26 -0.55 8.28 8.41 2g5uB1 THR 75 HA -0.03 0.08 0.35 -0.75 4.39 4.03 2g5uB1 THR 75 HB 0.28 0.03 -0.06 -0.04 4.32 4.53 2g5uB1 THR 75 HG23 -0.09 0.03 -0.08 -0.04 1.22 1.05 2g5uB1 LYS 76 H 0.13 0.22 -0.12 -0.55 8.42 8.09 2g5uB1 LYS 76 HA 0.23 0.11 0.36 -0.75 4.32 4.26 2g5uB1 LYS 76 HB2 0.07 0.22 0.18 -0.04 1.87 2.30 2g5uB1 LYS 76 HB3 0.07 -0.08 0.13 -0.04 1.79 1.87 2g5uB1 LYS 76 HG2 0.06 -0.05 -0.12 -0.04 1.46 1.32 2g5uB1 LYS 76 HG3 0.07 0.06 0.02 -0.04 1.46 1.56 2g5uB1 LYS 76 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 2g5uB1 LYS 76 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2g5uB1 LYS 76 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 2g5uB1 LYS 76 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 2g5uB1 SER 77 H 0.08 0.10 -0.17 -0.55 8.46 7.92 2g5uB1 SER 77 HA 0.05 0.06 0.39 -0.75 4.49 4.24 2g5uB1 SER 77 HB2 0.05 0.06 0.10 -0.04 3.95 4.11 2g5uB1 SER 77 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 2g5uB1 TYR 78 H 0.08 0.22 -0.31 -0.55 8.29 7.72 2g5uB1 TYR 78 HA -0.15 0.08 0.38 -0.75 4.56 4.11 2g5uB1 TYR 78 HB2 -0.24 -0.00 0.05 -0.04 3.06 2.82 2g5uB1 TYR 78 HB3 -0.47 0.12 0.12 -0.04 2.98 2.71 2g5uB1 TYR 78 HD2 -1.11 0.06 -0.16 -0.04 7.15 5.90 2g5uB1 TYR 78 HE2 -0.80 -0.03 -0.06 -0.04 6.85 5.91 2g5uB1 TRP 79 H 0.04 0.50 -0.06 -0.55 7.97 7.90 2g5uB1 TRP 79 HA -0.12 -0.01 0.44 -0.75 4.62 4.18 2g5uB1 TRP 79 HB2 0.05 0.10 0.13 -0.04 3.23 3.47 2g5uB1 TRP 79 HB3 0.03 0.08 -0.05 -0.04 3.23 3.25 2g5uB1 TRP 79 HD1 0.12 0.04 -0.14 -0.04 7.22 7.20 2g5uB1 TRP 79 HE1 0.15 -0.01 -0.19 -0.04 10.20 10.11 2g5uB1 TRP 79 HE3 0.00 0.03 -0.02 -0.04 7.59 7.56 2g5uB1 TRP 79 HZ2 0.15 -0.04 -0.58 -0.04 7.44 6.93 2g5uB1 TRP 79 HZ3 0.09 0.01 -0.04 -0.04 7.13 7.15 2g5uB1 TRP 79 HH2 0.17 -0.16 0.01 -0.04 7.19 7.16 2g5uB1 LYS 80 H 0.14 0.54 -0.10 -0.55 8.42 8.45 2g5uB1 LYS 80 HA 0.09 0.05 0.38 -0.75 4.32 4.09 2g5uB1 LYS 80 HB2 0.05 0.05 0.15 -0.04 1.87 2.08 2g5uB1 LYS 80 HB3 0.04 -0.05 0.04 -0.04 1.79 1.77 2g5uB1 LYS 80 HG2 0.08 0.01 0.04 -0.04 1.46 1.54 2g5uB1 LYS 80 HG3 0.09 0.18 0.02 -0.04 1.46 1.71 2g5uB1 LYS 80 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2g5uB1 LYS 80 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 2g5uB1 LYS 80 HE2 0.04 -0.04 -0.14 -0.04 2.99 2.81 2g5uB1 LYS 80 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 2g5uB1 ALA 81 H -0.05 0.47 -0.29 -0.55 8.40 7.98 2g5uB1 ALA 81 HA -0.03 -0.00 0.35 -0.75 4.34 3.91 2g5uB1 ALA 81 HB3 -0.11 0.03 0.12 -0.04 1.41 1.41 2g5uB1 LEU 82 H -0.07 0.35 -0.39 -0.55 8.37 7.71 2g5uB1 LEU 82 HA -0.04 0.10 0.68 -0.75 4.35 4.34 2g5uB1 LEU 82 HB2 0.08 0.06 0.10 -0.04 1.64 1.84 2g5uB1 LEU 82 HB3 0.05 -0.07 0.12 -0.04 1.64 1.71 2g5uB1 LEU 82 HG -0.46 0.14 -0.02 -0.04 1.64 1.26 2g5uB1 LEU 82 HD13 -0.44 -0.04 -0.04 -0.04 0.93 0.36 2g5uB1 LEU 82 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 2g5uB1 GLY 83 H 0.03 0.45 -0.35 -0.55 8.43 8.01 2g5uB1 GLY 83 HA2 0.04 0.04 0.29 -0.51 4.01 3.86 2g5uB1 GLY 83 HA3 0.03 0.01 0.46 -0.51 4.01 4.00 2g5uB1 ILE 84 H 0.14 0.55 -0.08 -0.55 8.25 8.30 2g5uB1 ILE 84 HA 0.06 0.15 0.90 -0.75 4.18 4.53 2g5uB1 ILE 84 HB 0.29 -0.04 -0.02 -0.04 1.89 2.08 2g5uB1 ILE 84 HG12 0.07 0.01 -0.11 -0.04 1.49 1.41 2g5uB1 ILE 84 HG13 0.13 0.15 -0.51 -0.04 1.21 0.93 2g5uB1 ILE 84 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.59 2g5uB1 ILE 84 HD13 0.23 -0.03 -0.06 -0.04 0.88 0.98 2g5uB1 SER 85 H 0.03 0.13 0.08 -0.55 8.46 8.15 2g5uB1 SER 85 HA 0.04 0.17 0.62 -0.75 4.49 4.55 2g5uB1 SER 85 HB2 0.03 0.00 0.05 -0.04 3.95 4.00 2g5uB1 SER 85 HB3 0.05 0.00 0.13 -0.04 3.93 4.07 2g5uB1 PRO 86 HA -0.36 0.11 0.77 -0.51 4.44 4.45 2g5uB1 PRO 86 HB2 0.06 -0.02 0.00 -0.04 2.28 2.28 2g5uB1 PRO 86 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 2g5uB1 PRO 86 HG2 0.04 0.06 -0.08 -0.04 2.03 2.01 2g5uB1 PRO 86 HG3 0.23 0.03 0.10 -0.04 2.03 2.35 2g5uB1 PRO 86 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 2g5uB1 PRO 86 HD3 0.12 0.37 0.27 -0.04 3.65 4.36 2g5uB1 PHE 87 H -0.32 0.59 0.33 -0.55 8.34 8.39 2g5uB1 PHE 87 HA -0.41 0.15 0.69 -0.75 4.62 4.29 2g5uB1 PHE 87 HB2 -1.25 -0.02 0.08 -0.04 3.15 1.92 2g5uB1 PHE 87 HB3 -0.69 -0.01 0.24 -0.04 3.06 2.55 2g5uB1 PHE 87 HD2 -0.85 -0.01 -0.06 -0.04 7.28 6.32 2g5uB1 PHE 87 HE2 -0.08 -0.02 -0.01 -0.04 7.38 7.23 2g5uB1 PHE 87 HZ -0.05 -0.02 -0.00 -0.04 7.32 7.22 2g5uB1 HIS 88 H 0.05 0.08 0.09 -0.55 8.41 8.09 2g5uB1 HIS 88 HA -0.24 0.09 0.53 -0.75 4.63 4.26 2g5uB1 HIS 88 HB2 0.14 -0.05 -0.07 -0.04 3.26 3.24 2g5uB1 HIS 88 HB3 0.08 0.10 0.04 -0.04 3.20 3.37 2g5uB1 HIS 88 HD2 0.28 0.01 0.02 -0.04 6.97 7.24 2g5uB1 HIS 88 HE1 0.18 0.02 -0.50 -0.04 7.75 7.40 2g5uB1 GLU 89 H -0.16 0.14 0.19 -0.55 8.60 8.23 2g5uB1 GLU 89 HA -0.08 0.12 0.58 -0.75 4.29 4.15 2g5uB1 GLU 89 HB2 -0.43 -0.02 0.14 -0.04 2.09 1.74 2g5uB1 GLU 89 HB3 -0.23 -0.01 0.02 -0.04 1.99 1.72 2g5uB1 GLU 89 HG2 -0.19 0.04 0.08 -0.04 2.34 2.22 2g5uB1 GLU 89 HG3 -0.15 0.00 0.04 -0.04 2.34 2.19 2g5uB1 HIS 90 H -0.22 0.34 0.11 -0.55 8.41 8.09 2g5uB1 HIS 90 HA 0.01 -0.16 0.47 -0.75 4.63 4.20 2g5uB1 HIS 90 HB2 -0.02 0.14 0.09 -0.04 3.26 3.43 2g5uB1 HIS 90 HB3 0.01 0.08 0.08 -0.04 3.20 3.32 2g5uB1 HIS 90 HD2 -0.02 -0.03 -0.56 -0.04 6.97 6.31 2g5uB1 HIS 90 HE1 -0.04 0.03 -0.10 -0.04 7.75 7.60 2g5uB1 ALA 91 H -0.01 0.54 0.37 -0.55 8.40 8.74 2g5uB1 ALA 91 HA -0.23 0.19 0.97 -0.75 4.34 4.51 2g5uB1 ALA 91 HB3 -0.75 0.01 0.03 -0.04 1.41 0.66 2g5uB1 GLU 92 H 0.07 0.26 0.18 -0.55 8.60 8.57 2g5uB1 GLU 92 HA -0.04 0.31 1.00 -0.75 4.29 4.81 2g5uB1 GLU 92 HB2 0.08 -0.01 0.03 -0.04 2.09 2.15 2g5uB1 GLU 92 HB3 -0.04 0.02 -0.10 -0.04 1.99 1.83 2g5uB1 GLU 92 HG2 -0.14 0.01 -0.27 -0.04 2.34 1.90 2g5uB1 GLU 92 HG3 0.27 -0.02 -0.20 -0.04 2.34 2.34 2g5uB1 VAL 93 H 0.02 0.57 0.30 -0.55 8.24 8.58 2g5uB1 VAL 93 HA 0.11 0.16 0.88 -0.75 4.13 4.52 2g5uB1 VAL 93 HB 0.10 -0.04 0.13 -0.04 2.12 2.28 2g5uB1 VAL 93 HG13 0.12 0.01 -0.16 -0.04 0.97 0.90 2g5uB1 VAL 93 HG23 0.04 0.00 -0.25 -0.04 0.95 0.71 2g5uB1 VAL 94 H 0.15 0.26 0.14 -0.55 8.24 8.24 2g5uB1 VAL 94 HA 0.08 0.34 1.15 -0.75 4.13 4.95 2g5uB1 VAL 94 HB 0.13 -0.02 0.07 -0.04 2.12 2.26 2g5uB1 VAL 94 HG13 0.25 0.01 -0.15 -0.04 0.97 1.04 2g5uB1 VAL 94 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.68 2g5uB1 PHE 95 H -0.11 0.65 0.38 -0.55 8.34 8.70 2g5uB1 PHE 95 HA 0.08 0.11 0.82 -0.75 4.62 4.87 2g5uB1 PHE 95 HB2 0.06 0.05 0.03 -0.04 3.15 3.25 2g5uB1 PHE 95 HB3 0.06 0.01 -0.33 -0.04 3.06 2.76 2g5uB1 PHE 95 HD2 -0.02 0.07 -0.42 -0.04 7.28 6.86 2g5uB1 PHE 95 HE2 -0.23 0.00 -0.19 -0.04 7.38 6.92 2g5uB1 PHE 95 HZ -0.15 -0.00 -0.16 -0.04 7.32 6.97 2g5uB1 THR 96 H 0.21 0.16 0.18 -0.55 8.28 8.28 2g5uB1 THR 96 HA -0.02 0.25 1.01 -0.75 4.39 4.88 2g5uB1 THR 96 HB 0.09 -0.03 0.10 -0.04 4.32 4.44 2g5uB1 THR 96 HG23 0.02 0.00 -0.19 -0.04 1.22 1.01 2g5uB1 ALA 97 H -0.01 0.65 0.33 -0.55 8.40 8.83 2g5uB1 ALA 97 HA 0.09 0.11 0.84 -0.75 4.34 4.64 2g5uB1 ALA 97 HB3 -0.32 0.02 0.00 -0.04 1.41 1.08 2g5uB1 ASN 98 H 0.26 0.27 0.13 -0.55 8.53 8.64 2g5uB1 ASN 98 HA 0.05 0.13 0.86 -0.75 4.76 5.04 2g5uB1 ASN 98 HB2 0.12 0.00 -0.02 -0.04 2.88 2.94 2g5uB1 ASN 98 HB3 0.07 0.06 0.00 -0.04 2.79 2.88 2g5uB1 ASN 98 HD21 0.09 -0.03 -0.11 -0.04 7.03 6.93 2g5uB1 ASN 98 HD22 0.12 0.03 -0.07 -0.04 7.74 7.78 2g5uB1 ASP 99 H 0.05 0.14 0.15 -0.55 8.40 8.19 2g5uB1 ASP 99 HA 0.09 0.16 0.66 -0.75 4.63 4.79 2g5uB1 ASP 99 HB2 0.04 -0.01 0.04 -0.04 2.71 2.73 2g5uB1 ASP 99 HB3 0.05 0.04 -0.02 -0.04 2.70 2.72 2g5uB1 SER 100 H 0.05 0.15 0.09 -0.55 8.46 8.20 2g5uB1 SER 100 HA 0.02 0.13 0.36 -0.75 4.49 4.24 2g5uB1 SER 100 HB2 0.02 0.05 -0.01 -0.04 3.95 3.96 2g5uB1 SER 100 HB3 0.02 0.01 0.04 -0.04 3.93 3.95 2g5uB1 ARG 104 HA -0.05 0.03 0.38 -0.75 4.34 3.95 2g5uB1 TYR 105 H 0.07 0.70 0.29 -0.55 8.29 8.79 2g5uB1 TYR 105 HA -0.08 0.17 0.91 -0.75 4.56 4.81 2g5uB1 TYR 105 HB2 -0.14 -0.02 0.23 -0.04 3.06 3.09 2g5uB1 TYR 105 HB3 -0.22 -0.05 -0.00 -0.04 2.98 2.67 2g5uB1 TYR 105 HD2 -0.02 0.07 0.02 -0.04 7.15 7.17 2g5uB1 TYR 105 HE2 0.26 0.01 -0.01 -0.04 6.85 7.06 2g5uB1 THR 106 H -0.04 0.79 0.35 -0.55 8.28 8.84 2g5uB1 THR 106 HA -0.06 0.20 0.95 -0.75 4.39 4.73 2g5uB1 THR 106 HB -0.04 -0.06 0.20 -0.04 4.32 4.38 2g5uB1 THR 106 HG23 -0.05 -0.02 -0.23 -0.04 1.22 0.87 2g5uB1 ILE 107 H -0.09 0.77 0.27 -0.55 8.25 8.65 2g5uB1 ILE 107 HA -0.09 0.20 1.01 -0.75 4.18 4.54 2g5uB1 ILE 107 HB -0.08 -0.02 0.19 -0.04 1.89 1.94 2g5uB1 ILE 107 HG12 -0.18 0.02 -0.15 -0.04 1.49 1.13 2g5uB1 ILE 107 HG13 -0.14 -0.02 -0.10 -0.04 1.21 0.90 2g5uB1 ILE 107 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2g5uB1 ILE 107 HD13 -0.49 0.01 -0.12 -0.04 0.88 0.23 2g5uB1 ALA 108 H -0.04 0.71 0.33 -0.55 8.40 8.86 2g5uB1 ALA 108 HA -0.05 0.31 1.14 -0.75 4.34 4.99 2g5uB1 ALA 108 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.30 2g5uB1 ALA 109 H -0.04 0.68 0.46 -0.55 8.40 8.96 2g5uB1 ALA 109 HA 0.03 0.32 1.06 -0.75 4.34 5.00 2g5uB1 ALA 109 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 2g5uB1 LEU 110 H 0.08 0.68 0.34 -0.55 8.37 8.93 2g5uB1 LEU 110 HA 0.04 0.15 0.97 -0.75 4.35 4.75 2g5uB1 LEU 110 HB2 0.04 0.02 -0.06 -0.04 1.64 1.61 2g5uB1 LEU 110 HB3 0.08 -0.07 0.16 -0.04 1.64 1.77 2g5uB1 LEU 110 HG 0.10 -0.02 -0.32 -0.04 1.64 1.36 2g5uB1 LEU 110 HD13 0.06 0.01 -0.18 -0.04 0.93 0.78 2g5uB1 LEU 110 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 2g5uB1 LEU 111 H 0.11 0.60 0.33 -0.55 8.37 8.87 2g5uB1 LEU 111 HA 0.29 0.17 0.81 -0.75 4.35 4.86 2g5uB1 LEU 111 HB2 0.15 -0.03 0.20 -0.04 1.64 1.91 2g5uB1 LEU 111 HB3 0.50 0.04 -0.02 -0.04 1.64 2.13 2g5uB1 LEU 111 HG -0.08 0.08 -0.05 -0.04 1.64 1.55 2g5uB1 LEU 111 HD13 -0.34 -0.01 -0.10 -0.04 0.93 0.44 2g5uB1 LEU 111 HD23 -0.00 -0.00 -0.21 -0.04 0.89 0.63 2g5uB1 SER 112 H 0.30 0.83 0.48 -0.55 8.46 9.52 2g5uB1 SER 112 HA 0.17 0.09 0.60 -0.75 4.49 4.60 2g5uB1 SER 112 HB2 0.10 0.00 0.09 -0.04 3.95 4.10 2g5uB1 SER 112 HB3 0.00 -0.00 0.12 -0.04 3.93 4.01 2g5uB1 PRO 113 HA -1.07 0.07 0.43 -0.51 4.44 3.36 2g5uB1 PRO 113 HB2 -0.04 0.02 0.07 -0.04 2.28 2.29 2g5uB1 PRO 113 HB3 -0.45 0.19 -0.00 -0.04 2.02 1.72 2g5uB1 PRO 113 HG2 -0.37 0.09 0.05 -0.04 2.03 1.75 2g5uB1 PRO 113 HG3 -1.36 0.06 -0.00 -0.04 2.03 0.69 2g5uB1 PRO 113 HD2 -0.24 0.11 0.19 -0.04 3.68 3.70 2g5uB1 PRO 113 HD3 -0.70 0.09 0.17 -0.04 3.65 3.16 2g5uB1 TYR 114 H 0.10 0.11 -0.16 -0.55 8.29 7.79 2g5uB1 TYR 114 HA 0.03 0.15 0.99 -0.75 4.56 4.97 2g5uB1 TYR 114 HB2 -0.10 -0.01 0.04 -0.04 3.06 2.95 2g5uB1 TYR 114 HB3 -0.19 0.02 0.17 -0.04 2.98 2.95 2g5uB1 TYR 114 HD2 -0.28 -0.06 -0.05 -0.04 7.15 6.72 2g5uB1 TYR 114 HE2 -0.02 0.05 -0.04 -0.04 6.85 6.80 2g5uB1 SER 115 H 0.19 0.35 -0.21 -0.55 8.46 8.24 2g5uB1 SER 115 HA 0.15 0.15 0.75 -0.75 4.49 4.78 2g5uB1 SER 115 HB2 0.06 0.09 -0.25 -0.04 3.95 3.81 2g5uB1 SER 115 HB3 0.08 -0.10 -0.08 -0.04 3.93 3.79 2g5uB1 TYR 116 H -0.25 0.29 0.24 -0.55 8.29 8.02 2g5uB1 TYR 116 HA 0.07 0.23 0.47 -0.75 4.56 4.57 2g5uB1 TYR 116 HB2 0.03 0.08 0.16 -0.04 3.06 3.28 2g5uB1 TYR 116 HB3 0.05 0.02 0.12 -0.04 2.98 3.12 2g5uB1 TYR 116 HD2 -0.25 0.02 -0.30 -0.04 7.15 6.58 2g5uB1 TYR 116 HE2 -0.40 0.04 -0.02 -0.04 6.85 6.43 2g5uB1 SER 117 H 0.18 0.51 0.39 -0.55 8.46 8.99 2g5uB1 SER 117 HA 0.02 0.20 0.91 -0.75 4.49 4.86 2g5uB1 SER 117 HB2 0.06 0.00 0.07 -0.04 3.95 4.04 2g5uB1 SER 117 HB3 0.03 0.00 0.09 -0.04 3.93 4.01 2g5uB1 THR 118 H 0.07 0.30 0.24 -0.55 8.28 8.34 2g5uB1 THR 118 HA 0.06 0.32 0.93 -0.75 4.39 4.94 2g5uB1 THR 118 HB 0.14 -0.05 -0.06 -0.04 4.32 4.31 2g5uB1 THR 118 HG23 0.11 -0.01 -0.03 -0.04 1.22 1.24 2g5uB1 THR 119 H 0.01 0.60 0.36 -0.55 8.28 8.70 2g5uB1 THR 119 HA 0.01 0.17 0.94 -0.75 4.39 4.76 2g5uB1 THR 119 HB 0.01 0.00 -0.17 -0.04 4.32 4.12 2g5uB1 THR 119 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 2g5uB1 ALA 120 H -0.01 0.20 0.21 -0.55 8.40 8.25 2g5uB1 ALA 120 HA -0.06 0.37 1.08 -0.75 4.34 4.97 2g5uB1 ALA 120 HB3 -0.06 -0.00 0.05 -0.04 1.41 1.36 2g5uB1 VAL 121 H -0.04 0.73 0.33 -0.55 8.24 8.70 2g5uB1 VAL 121 HA -0.03 0.13 0.84 -0.75 4.13 4.32 2g5uB1 VAL 121 HB -0.04 -0.04 0.16 -0.04 2.12 2.17 2g5uB1 VAL 121 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.82 2g5uB1 VAL 121 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.74 2g5uB1 VAL 122 H -0.05 0.20 0.08 -0.55 8.24 7.92 2g5uB1 VAL 122 HA -0.20 0.40 1.09 -0.75 4.13 4.67 2g5uB1 VAL 122 HB -0.07 -0.06 0.14 -0.04 2.12 2.08 2g5uB1 VAL 122 HG13 -0.35 0.02 -0.08 -0.04 0.97 0.52 2g5uB1 VAL 122 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.75 2g5uB1 THR 123 H -0.14 0.82 0.28 -0.55 8.28 8.69 2g5uB1 THR 123 HA -0.06 0.15 1.01 -0.75 4.39 4.73 2g5uB1 THR 123 HB -0.04 -0.08 0.03 -0.04 4.32 4.19 2g5uB1 THR 123 HG23 -0.04 -0.02 -0.22 -0.04 1.22 0.90 2g5uB1 ASN 124 H -0.04 0.11 0.05 -0.55 8.53 8.10 2g5uB1 ASN 124 HA -0.02 0.01 0.15 -0.75 4.76 4.15 2g5uB1 ASN 124 HB2 -0.04 0.40 0.34 -0.04 2.88 3.53 2g5uB1 ASN 124 HB3 -0.02 -0.04 0.07 -0.04 2.79 2.76 2g5uB1 ASN 124 HD21 -0.02 -0.04 -0.06 -0.04 7.03 6.87 2g5uB1 ASN 124 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.72