============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 9 0.900 -6.328 -2.208 -5.976 -99.200 -91.000 PHE 36 1.000 -4.690 6.769 15.184 -99.200 -91.000 TYR 52 0.840 10.580 12.647 -0.097 -99.200 -91.000 HIS 53 0.900 16.176 10.262 2.508 -99.200 -91.000 PHE 87 1.000 16.983 -19.348 -3.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g5iC1 LYS 3 HA 0.01 -0.06 0.08 -0.75 4.32 3.59 2g5iC1 LYS 3 HB2 0.01 -0.13 0.11 -0.04 1.87 1.82 2g5iC1 LYS 3 HB3 0.01 0.04 0.05 -0.04 1.79 1.84 2g5iC1 LYS 3 HG2 0.01 0.06 0.00 -0.04 1.46 1.50 2g5iC1 LYS 3 HG3 0.01 0.09 -0.06 -0.04 1.46 1.46 2g5iC1 LYS 3 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 2g5iC1 LYS 3 HD3 0.01 0.08 0.01 -0.04 1.68 1.73 2g5iC1 LYS 3 HE2 0.01 0.10 0.02 -0.04 2.99 3.08 2g5iC1 LYS 3 HE3 0.01 0.01 0.10 -0.04 2.99 3.07 2g5iC1 VAL 4 H 0.01 0.04 0.04 -0.55 8.24 7.79 2g5iC1 VAL 4 HA 0.02 -0.08 0.36 -0.75 4.13 3.67 2g5iC1 VAL 4 HB 0.01 0.32 0.13 -0.04 2.12 2.55 2g5iC1 VAL 4 HG13 0.01 -0.04 -0.03 -0.04 0.97 0.86 2g5iC1 VAL 4 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.71 2g5iC1 THR 5 H 0.02 0.02 0.06 -0.55 8.28 7.83 2g5iC1 THR 5 HA 0.01 0.31 0.71 -0.75 4.39 4.67 2g5iC1 THR 5 HB 0.01 -0.07 0.03 -0.04 4.32 4.26 2g5iC1 THR 5 HG23 0.01 0.04 -0.10 -0.04 1.22 1.12 2g5iC1 ARG 6 H 0.01 0.23 0.13 -0.55 8.46 8.28 2g5iC1 ARG 6 HA 0.01 0.12 0.29 -0.75 4.34 4.00 2g5iC1 ARG 6 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 2g5iC1 ARG 6 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 2g5iC1 ARG 6 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 2g5iC1 ARG 6 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 2g5iC1 ARG 6 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2g5iC1 ARG 6 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 2g5iC1 GLU 7 H 0.01 0.11 -0.18 -0.55 8.60 7.99 2g5iC1 GLU 7 HA 0.02 0.08 0.37 -0.75 4.29 4.01 2g5iC1 GLU 7 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 2g5iC1 GLU 7 HB3 0.00 0.07 -0.01 -0.04 1.99 2.01 2g5iC1 GLU 7 HG2 -0.00 0.07 0.01 -0.04 2.34 2.38 2g5iC1 GLU 7 HG3 0.00 0.04 0.02 -0.04 2.34 2.37 2g5iC1 GLU 8 H 0.03 0.16 -0.18 -0.55 8.60 8.07 2g5iC1 GLU 8 HA 0.11 0.04 0.40 -0.75 4.29 4.08 2g5iC1 GLU 8 HB2 0.04 -0.13 0.18 -0.04 2.09 2.13 2g5iC1 GLU 8 HB3 0.03 0.08 -0.03 -0.04 1.99 2.03 2g5iC1 GLU 8 HG2 0.05 -0.00 0.06 -0.04 2.34 2.41 2g5iC1 GLU 8 HG3 0.03 0.02 0.03 -0.04 2.34 2.39 2g5iC1 VAL 9 H 0.03 0.47 -0.25 -0.55 8.24 7.93 2g5iC1 VAL 9 HA 0.02 0.02 0.39 -0.75 4.13 3.80 2g5iC1 VAL 9 HB 0.02 0.17 0.10 -0.04 2.12 2.36 2g5iC1 VAL 9 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 2g5iC1 VAL 9 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 2g5iC1 GLU 10 H 0.04 0.45 -0.12 -0.55 8.60 8.42 2g5iC1 GLU 10 HA 0.03 0.06 0.43 -0.75 4.29 4.06 2g5iC1 GLU 10 HB2 0.04 0.05 0.15 -0.04 2.09 2.29 2g5iC1 GLU 10 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 2g5iC1 GLU 10 HG2 0.02 0.02 -0.03 -0.04 2.34 2.30 2g5iC1 GLU 10 HG3 0.02 0.11 -0.06 -0.04 2.34 2.37 2g5iC1 HIS 11 H 0.13 0.64 -0.05 -0.55 8.41 8.58 2g5iC1 HIS 11 HA 0.00 0.02 0.39 -0.75 4.63 4.30 2g5iC1 HIS 11 HB2 0.00 -0.02 0.07 -0.04 3.26 3.27 2g5iC1 HIS 11 HB3 0.00 0.06 0.19 -0.04 3.20 3.41 2g5iC1 HIS 11 HD2 0.00 0.00 0.08 -0.04 6.97 7.01 2g5iC1 HIS 11 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.68 2g5iC1 ILE 12 H 0.01 0.64 -0.04 -0.55 8.25 8.31 2g5iC1 ILE 12 HA -0.17 -0.01 0.47 -0.75 4.18 3.72 2g5iC1 ILE 12 HB -0.02 0.09 0.22 -0.04 1.89 2.14 2g5iC1 ILE 12 HG12 -0.09 -0.04 0.06 -0.04 1.49 1.37 2g5iC1 ILE 12 HG13 -0.07 0.07 0.13 -0.04 1.21 1.30 2g5iC1 ILE 12 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.74 2g5iC1 ILE 12 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2g5iC1 ALA 13 H 0.00 0.59 -0.02 -0.55 8.40 8.43 2g5iC1 ALA 13 HA -0.00 -0.10 0.29 -0.75 4.34 3.77 2g5iC1 ALA 13 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2g5iC1 ASN 14 H 0.03 0.20 -0.80 -0.55 8.53 7.41 2g5iC1 ASN 14 HA 0.03 -0.04 0.61 -0.75 4.76 4.61 2g5iC1 ASN 14 HB2 0.09 0.21 0.24 -0.04 2.88 3.38 2g5iC1 ASN 14 HB3 0.11 -0.05 0.05 -0.04 2.79 2.86 2g5iC1 ASN 14 HD21 0.02 -0.12 -0.02 -0.04 7.03 6.88 2g5iC1 ASN 14 HD22 0.04 0.02 -0.07 -0.04 7.74 7.69 2g5iC1 LEU 15 H -0.02 0.61 0.24 -0.55 8.37 8.66 2g5iC1 LEU 15 HA 0.00 -0.11 0.41 -0.75 4.35 3.90 2g5iC1 LEU 15 HB2 -0.12 0.05 0.34 -0.04 1.64 1.87 2g5iC1 LEU 15 HB3 -0.07 -0.11 0.03 -0.04 1.64 1.46 2g5iC1 LEU 15 HG -0.36 0.10 0.04 -0.04 1.64 1.39 2g5iC1 LEU 15 HD13 -0.20 -0.04 0.00 -0.04 0.93 0.66 2g5iC1 LEU 15 HD23 0.05 -0.02 0.02 -0.04 0.89 0.89 2g5iC1 ALA 16 H -0.03 0.30 0.03 -0.55 8.40 8.16 2g5iC1 ALA 16 HA -0.02 -0.02 0.50 -0.75 4.34 4.06 2g5iC1 ALA 16 HB3 -0.02 -0.03 -0.01 -0.04 1.41 1.31 2g5iC1 ARG 17 H -0.01 0.03 0.06 -0.55 8.46 7.99 2g5iC1 ARG 17 HA 0.00 0.36 0.82 -0.75 4.34 4.76 2g5iC1 ARG 17 HB2 -0.01 -0.08 0.23 -0.04 1.90 2.01 2g5iC1 ARG 17 HB3 -0.00 -0.06 0.11 -0.04 1.80 1.81 2g5iC1 ARG 17 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 2g5iC1 ARG 17 HG3 -0.00 -0.08 0.04 -0.04 1.67 1.59 2g5iC1 ARG 17 HD2 0.00 -0.14 0.01 -0.04 3.22 3.06 2g5iC1 ARG 17 HD3 0.00 0.32 -0.07 -0.04 3.22 3.43 2g5iC1 LEU 18 H 0.00 0.91 0.05 -0.55 8.37 8.79 2g5iC1 LEU 18 HA -0.00 0.08 0.91 -0.75 4.35 4.58 2g5iC1 LEU 18 HB2 -0.00 0.04 -0.01 -0.04 1.64 1.63 2g5iC1 LEU 18 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.55 2g5iC1 LEU 18 HG -0.01 -0.08 -0.44 -0.04 1.64 1.08 2g5iC1 LEU 18 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2g5iC1 LEU 18 HD23 -0.00 0.09 -0.00 -0.04 0.89 0.94 2g5iC1 GLN 19 H 0.00 0.12 0.13 -0.55 8.47 8.17 2g5iC1 GLN 19 HA 0.01 0.17 0.74 -0.75 4.36 4.52 2g5iC1 GLN 19 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 2g5iC1 GLN 19 HB3 0.00 -0.04 0.02 -0.04 2.02 1.97 2g5iC1 GLN 19 HG2 0.00 -0.03 -0.04 -0.04 2.40 2.30 2g5iC1 GLN 19 HG3 0.00 0.03 -0.01 -0.04 2.39 2.38 2g5iC1 GLN 19 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 2g5iC1 GLN 19 HE22 0.00 -0.01 -0.11 -0.04 7.69 7.54 2g5iC1 ILE 20 H 0.01 0.29 0.12 -0.55 8.25 8.11 2g5iC1 ILE 20 HA 0.00 0.06 0.68 -0.75 4.18 4.17 2g5iC1 ILE 20 HB 0.01 0.02 -0.06 -0.04 1.89 1.81 2g5iC1 ILE 20 HG12 0.01 0.04 -0.11 -0.04 1.49 1.39 2g5iC1 ILE 20 HG13 0.01 0.03 -0.01 -0.04 1.21 1.20 2g5iC1 ILE 20 HG23 0.00 0.01 -0.22 -0.04 0.93 0.68 2g5iC1 ILE 20 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2g5iC1 SER 21 H 0.00 0.09 0.08 -0.55 8.46 8.09 2g5iC1 SER 21 HA 0.00 0.18 0.59 -0.75 4.49 4.52 2g5iC1 SER 21 HB2 0.00 0.04 0.14 -0.04 3.95 4.09 2g5iC1 SER 21 HB3 0.00 0.05 0.06 -0.04 3.93 4.01 2g5iC1 PRO 22 HA 0.01 0.09 0.60 -0.51 4.44 4.62 2g5iC1 PRO 22 HB2 0.00 -0.11 0.27 -0.04 2.28 2.40 2g5iC1 PRO 22 HB3 0.00 0.07 0.14 -0.04 2.02 2.19 2g5iC1 PRO 22 HG2 0.00 0.09 0.12 -0.04 2.03 2.20 2g5iC1 PRO 22 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 2g5iC1 PRO 22 HD2 0.00 0.14 0.22 -0.04 3.68 4.00 2g5iC1 PRO 22 HD3 0.01 0.25 0.02 -0.04 3.65 3.88 2g5iC1 GLU 23 H 0.00 0.22 0.07 -0.55 8.60 8.35 2g5iC1 GLU 23 HA 0.00 0.04 0.35 -0.75 4.29 3.93 2g5iC1 GLU 23 HB2 0.00 0.06 0.11 -0.04 2.09 2.22 2g5iC1 GLU 23 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2g5iC1 GLU 23 HG2 0.00 0.00 -0.31 -0.04 2.34 2.00 2g5iC1 GLU 23 HG3 0.00 0.02 -0.12 -0.04 2.34 2.20 2g5iC1 GLU 24 H 0.00 0.02 -0.62 -0.55 8.60 7.45 2g5iC1 GLU 24 HA 0.00 0.13 1.00 -0.75 4.29 4.66 2g5iC1 GLU 24 HB2 0.00 0.05 0.03 -0.04 2.09 2.13 2g5iC1 GLU 24 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 2g5iC1 GLU 24 HG2 0.00 -0.12 -0.10 -0.04 2.34 2.08 2g5iC1 GLU 24 HG3 0.00 -0.06 0.05 -0.04 2.34 2.30 2g5iC1 THR 25 H 0.00 1.62 0.58 -0.55 8.28 9.93 2g5iC1 THR 25 HA 0.01 0.10 0.57 -0.75 4.39 4.31 2g5iC1 THR 25 HB 0.01 -0.16 0.15 -0.04 4.32 4.28 2g5iC1 THR 25 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.07 2g5iC1 GLU 26 H 0.00 0.15 -0.22 -0.55 8.60 7.98 2g5iC1 GLU 26 HA 0.01 0.11 0.43 -0.75 4.29 4.09 2g5iC1 GLU 26 HB2 0.00 -0.06 0.02 -0.04 2.09 2.02 2g5iC1 GLU 26 HB3 0.00 0.06 -0.07 -0.04 1.99 1.95 2g5iC1 GLU 26 HG2 0.00 0.04 0.00 -0.04 2.34 2.34 2g5iC1 GLU 26 HG3 0.00 0.03 0.11 -0.04 2.34 2.44 2g5iC1 GLU 27 H 0.00 0.12 -0.76 -0.55 8.60 7.41 2g5iC1 GLU 27 HA 0.00 0.10 0.53 -0.75 4.29 4.16 2g5iC1 GLU 27 HB2 0.00 0.10 0.13 -0.04 2.09 2.27 2g5iC1 GLU 27 HB3 0.00 0.11 0.17 -0.04 1.99 2.23 2g5iC1 GLU 27 HG2 -0.00 -0.03 -0.18 -0.04 2.34 2.09 2g5iC1 GLU 27 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 2g5iC1 MET 28 H 0.00 0.66 -0.01 -0.55 8.47 8.57 2g5iC1 MET 28 HA 0.00 -0.04 0.42 -0.75 4.52 4.15 2g5iC1 MET 28 HB2 0.00 0.09 0.17 -0.04 2.15 2.37 2g5iC1 MET 28 HB3 0.01 0.08 0.14 -0.04 2.03 2.21 2g5iC1 MET 28 HG2 0.00 0.04 0.01 -0.04 2.63 2.65 2g5iC1 MET 28 HG3 0.01 -0.03 -0.04 -0.04 2.56 2.46 2g5iC1 MET 28 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 2g5iC1 ALA 29 H 0.01 0.19 -0.79 -0.55 8.40 7.25 2g5iC1 ALA 29 HA 0.01 0.02 0.37 -0.75 4.34 3.98 2g5iC1 ALA 29 HB3 0.01 0.09 0.06 -0.04 1.41 1.53 2g5iC1 ASN 30 H 0.01 0.34 -0.28 -0.55 8.53 8.05 2g5iC1 ASN 30 HA 0.01 0.14 0.54 -0.75 4.76 4.69 2g5iC1 ASN 30 HB2 0.00 0.05 0.24 -0.04 2.88 3.13 2g5iC1 ASN 30 HB3 0.00 -0.04 0.03 -0.04 2.79 2.75 2g5iC1 ASN 30 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 2g5iC1 ASN 30 HD22 0.00 -0.05 0.13 -0.04 7.74 7.78 2g5iC1 THR 31 H 0.00 0.48 0.10 -0.55 8.28 8.32 2g5iC1 THR 31 HA 0.00 0.01 0.37 -0.75 4.39 4.02 2g5iC1 THR 31 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 2g5iC1 THR 31 HG23 -0.00 0.06 0.05 -0.04 1.22 1.29 2g5iC1 LEU 32 H 0.01 0.55 -0.22 -0.55 8.37 8.16 2g5iC1 LEU 32 HA 0.02 -0.05 0.37 -0.75 4.35 3.94 2g5iC1 LEU 32 HB2 0.01 0.35 0.16 -0.04 1.64 2.12 2g5iC1 LEU 32 HB3 0.01 0.05 -0.06 -0.04 1.64 1.60 2g5iC1 LEU 32 HG 0.01 -0.03 -0.02 -0.04 1.64 1.56 2g5iC1 LEU 32 HD13 0.02 -0.02 0.05 -0.04 0.93 0.94 2g5iC1 LEU 32 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2g5iC1 GLU 33 H 0.01 0.30 -0.52 -0.55 8.60 7.85 2g5iC1 GLU 33 HA 0.02 -0.04 0.33 -0.75 4.29 3.85 2g5iC1 GLU 33 HB2 0.01 0.35 0.37 -0.04 2.09 2.78 2g5iC1 GLU 33 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 2g5iC1 GLU 33 HG2 0.01 0.12 -0.00 -0.04 2.34 2.42 2g5iC1 GLU 33 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 2g5iC1 SER 34 H 0.02 0.47 -0.18 -0.55 8.46 8.22 2g5iC1 SER 34 HA 0.03 0.05 0.52 -0.75 4.49 4.33 2g5iC1 SER 34 HB2 0.01 0.07 0.22 -0.04 3.95 4.21 2g5iC1 SER 34 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.83 2g5iC1 ILE 35 H 0.04 0.64 0.15 -0.55 8.25 8.53 2g5iC1 ILE 35 HA 0.14 -0.01 0.38 -0.75 4.18 3.93 2g5iC1 ILE 35 HB 0.05 0.07 0.18 -0.04 1.89 2.15 2g5iC1 ILE 35 HG12 0.04 -0.03 0.07 -0.04 1.49 1.53 2g5iC1 ILE 35 HG13 0.03 0.08 0.05 -0.04 1.21 1.32 2g5iC1 ILE 35 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.86 2g5iC1 ILE 35 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 2g5iC1 LEU 36 H 0.05 0.62 -0.20 -0.55 8.37 8.30 2g5iC1 LEU 36 HA 0.03 -0.07 0.33 -0.75 4.35 3.89 2g5iC1 LEU 36 HB2 0.03 0.21 0.07 -0.04 1.64 1.90 2g5iC1 LEU 36 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.52 2g5iC1 LEU 36 HG 0.02 0.09 0.06 -0.04 1.64 1.77 2g5iC1 LEU 36 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2g5iC1 LEU 36 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 2g5iC1 ASP 37 H 0.06 0.44 -0.24 -0.55 8.40 8.12 2g5iC1 ASP 37 HA 0.03 -0.02 0.45 -0.75 4.63 4.34 2g5iC1 ASP 37 HB2 0.04 0.15 0.23 -0.04 2.71 3.08 2g5iC1 ASP 37 HB3 0.07 0.05 0.20 -0.04 2.70 2.98 2g5iC1 PHE 38 H 0.21 0.68 -0.14 -0.55 8.34 8.54 2g5iC1 PHE 38 HA -0.00 -0.02 0.45 -0.75 4.62 4.29 2g5iC1 PHE 38 HB2 -0.00 -0.08 0.09 -0.04 3.15 3.12 2g5iC1 PHE 38 HB3 -0.00 0.40 0.35 -0.04 3.06 3.77 2g5iC1 PHE 38 HD2 -0.00 0.00 0.04 -0.04 7.28 7.28 2g5iC1 PHE 38 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.30 2g5iC1 PHE 38 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 2g5iC1 ALA 39 H 0.03 0.63 0.11 -0.55 8.40 8.62 2g5iC1 ALA 39 HA -0.38 -0.03 0.39 -0.75 4.34 3.56 2g5iC1 ALA 39 HB3 -0.06 -0.00 0.07 -0.04 1.41 1.38 2g5iC1 LYS 40 H -0.04 0.44 -0.67 -0.55 8.42 7.59 2g5iC1 LYS 40 HA -0.04 -0.01 0.43 -0.75 4.32 3.94 2g5iC1 LYS 40 HB2 -0.01 0.26 0.11 -0.04 1.87 2.20 2g5iC1 LYS 40 HB3 -0.02 -0.11 0.10 -0.04 1.79 1.73 2g5iC1 LYS 40 HG2 -0.00 0.40 0.10 -0.04 1.46 1.91 2g5iC1 LYS 40 HG3 0.00 -0.06 0.07 -0.04 1.46 1.44 2g5iC1 LYS 40 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 2g5iC1 LYS 40 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.59 2g5iC1 LYS 40 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 2g5iC1 LYS 40 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 2g5iC1 GLN 41 H -0.14 0.57 -0.37 -0.55 8.47 7.99 2g5iC1 GLN 41 HA -0.05 0.02 0.36 -0.75 4.36 3.94 2g5iC1 GLN 41 HB2 -0.26 0.06 0.13 -0.04 2.15 2.04 2g5iC1 GLN 41 HB3 -0.10 -0.08 -0.02 -0.04 2.02 1.78 2g5iC1 GLN 41 HG2 -0.01 -0.08 0.08 -0.04 2.40 2.36 2g5iC1 GLN 41 HG3 -0.05 0.25 0.20 -0.04 2.39 2.75 2g5iC1 GLN 41 HE21 0.08 -0.04 0.00 -0.04 6.97 6.97 2g5iC1 GLN 41 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 2g5iC1 ASN 42 H -0.12 0.36 -0.20 -0.55 8.53 8.02 2g5iC1 ASN 42 HA -0.06 0.00 0.38 -0.75 4.76 4.33 2g5iC1 ASN 42 HB2 -0.07 0.11 0.05 -0.04 2.88 2.93 2g5iC1 ASN 42 HB3 -0.06 -0.01 0.09 -0.04 2.79 2.77 2g5iC1 ASN 42 HD21 -0.11 -0.05 0.04 -0.04 7.03 6.87 2g5iC1 ASN 42 HD22 -0.09 0.10 0.08 -0.04 7.74 7.79 2g5iC1 ASP 43 H -0.05 0.57 -0.61 -0.55 8.40 7.76 2g5iC1 ASP 43 HA -0.03 0.05 0.44 -0.75 4.63 4.34 2g5iC1 ASP 43 HB2 -0.02 0.10 0.09 -0.04 2.71 2.83 2g5iC1 ASP 43 HB3 -0.02 -0.09 0.13 -0.04 2.70 2.68 2g5iC1 SER 44 H -0.03 0.57 -0.29 -0.55 8.46 8.17 2g5iC1 SER 44 HA -0.02 0.08 0.62 -0.75 4.49 4.42 2g5iC1 SER 44 HB2 -0.02 0.12 0.08 -0.04 3.95 4.09 2g5iC1 SER 44 HB3 -0.01 -0.08 0.09 -0.04 3.93 3.88 2g5iC1 ALA 45 H -0.03 0.44 -0.30 -0.55 8.40 7.97 2g5iC1 ALA 45 HA -0.02 0.01 0.63 -0.75 4.34 4.21 2g5iC1 ALA 45 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2g5iC1 ASP 46 H -0.02 0.14 0.14 -0.55 8.40 8.11 2g5iC1 ASP 46 HA -0.02 0.07 0.52 -0.75 4.63 4.45 2g5iC1 ASP 46 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 2g5iC1 ASP 46 HB3 -0.01 -0.01 0.21 -0.04 2.70 2.85 2g5iC1 THR 47 H -0.02 0.23 0.14 -0.55 8.28 8.08 2g5iC1 THR 47 HA -0.02 0.22 0.85 -0.75 4.39 4.68 2g5iC1 THR 47 HB -0.03 0.01 0.15 -0.04 4.32 4.40 2g5iC1 THR 47 HG23 -0.03 0.05 -0.27 -0.04 1.22 0.93 2g5iC1 GLU 48 H -0.01 0.14 -0.18 -0.55 8.60 8.00 2g5iC1 GLU 48 HA -0.01 0.07 0.58 -0.75 4.29 4.17 2g5iC1 GLU 48 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 2g5iC1 GLU 48 HB3 -0.01 0.02 0.13 -0.04 1.99 2.09 2g5iC1 GLU 48 HG2 -0.01 0.03 -0.15 -0.04 2.34 2.17 2g5iC1 GLU 48 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 2g5iC1 GLY 49 H -0.01 0.20 0.21 -0.55 8.43 8.28 2g5iC1 GLY 49 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.78 2g5iC1 GLY 49 HA3 -0.01 0.06 0.40 -0.51 4.01 3.95 2g5iC1 VAL 50 H -0.02 0.23 -0.48 -0.55 8.24 7.41 2g5iC1 VAL 50 HA -0.02 0.11 0.76 -0.75 4.13 4.22 2g5iC1 VAL 50 HB -0.02 0.02 -0.11 -0.04 2.12 1.96 2g5iC1 VAL 50 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2g5iC1 VAL 50 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 2g5iC1 GLU 51 H -0.03 0.09 0.09 -0.55 8.60 8.20 2g5iC1 GLU 51 HA -0.06 0.10 0.41 -0.75 4.29 3.99 2g5iC1 GLU 51 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.01 2g5iC1 GLU 51 HB3 -0.07 0.11 0.01 -0.04 1.99 1.99 2g5iC1 GLU 51 HG2 -0.02 0.00 0.03 -0.04 2.34 2.31 2g5iC1 GLU 51 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 2g5iC1 PRO 52 HA -0.15 0.07 0.52 -0.51 4.44 4.37 2g5iC1 PRO 52 HB2 -0.61 -0.02 -0.04 -0.04 2.28 1.57 2g5iC1 PRO 52 HB3 -0.21 0.04 0.04 -0.04 2.02 1.86 2g5iC1 PRO 52 HG2 -0.14 0.01 0.06 -0.04 2.03 1.92 2g5iC1 PRO 52 HG3 -0.10 0.10 0.05 -0.04 2.03 2.04 2g5iC1 PRO 52 HD2 -0.19 0.05 0.20 -0.04 3.68 3.70 2g5iC1 PRO 52 HD3 -0.09 0.14 0.22 -0.04 3.65 3.87 2g5iC1 THR 53 H -0.13 0.15 0.12 -0.55 8.28 7.88 2g5iC1 THR 53 HA -0.09 0.09 0.63 -0.75 4.39 4.27 2g5iC1 THR 53 HB -0.05 -0.01 0.11 -0.04 4.32 4.33 2g5iC1 THR 53 HG23 0.01 0.01 -0.30 -0.04 1.22 0.89 2g5iC1 TYR 54 H 0.08 0.14 0.14 -0.55 8.29 8.10 2g5iC1 TYR 54 HA -0.04 0.18 0.76 -0.75 4.56 4.71 2g5iC1 TYR 54 HB2 0.24 -0.02 0.11 -0.04 3.06 3.36 2g5iC1 TYR 54 HB3 0.13 -0.01 -0.03 -0.04 2.98 3.02 2g5iC1 TYR 54 HD2 0.03 0.01 -0.02 -0.04 7.15 7.13 2g5iC1 TYR 54 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2g5iC1 HIS 55 H 0.29 0.17 0.10 -0.55 8.41 8.43 2g5iC1 HIS 55 HA 0.05 0.16 0.84 -0.75 4.63 4.93 2g5iC1 HIS 55 HB2 0.05 0.04 0.02 -0.04 3.26 3.34 2g5iC1 HIS 55 HB3 0.03 -0.01 0.04 -0.04 3.20 3.22 2g5iC1 HIS 55 HD2 0.01 -0.02 0.00 -0.04 6.97 6.92 2g5iC1 HIS 55 HE1 -0.07 0.01 -0.07 -0.04 7.75 7.57 2g5iC1 VAL 56 H 0.06 0.16 0.09 -0.55 8.24 8.00 2g5iC1 VAL 56 HA 0.04 0.16 0.55 -0.75 4.13 4.13 2g5iC1 VAL 56 HB 0.02 0.02 0.02 -0.04 2.12 2.14 2g5iC1 VAL 56 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 2g5iC1 VAL 56 HG23 0.02 0.00 0.04 -0.04 0.95 0.98 2g5iC1 LEU 57 H 0.09 0.04 -0.08 -0.55 8.37 7.86 2g5iC1 LEU 57 HA 0.03 0.16 0.75 -0.75 4.35 4.54 2g5iC1 LEU 57 HB2 0.05 -0.02 0.11 -0.04 1.64 1.73 2g5iC1 LEU 57 HB3 0.05 -0.05 0.10 -0.04 1.64 1.69 2g5iC1 LEU 57 HG 0.02 0.04 -0.01 -0.04 1.64 1.65 2g5iC1 LEU 57 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 2g5iC1 LEU 57 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 2g5iC1 ASP 58 H 0.02 0.20 0.09 -0.55 8.40 8.17 2g5iC1 ASP 58 HA 0.01 0.12 0.35 -0.75 4.63 4.36 2g5iC1 ASP 58 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 2g5iC1 ASP 58 HB3 0.00 0.03 0.21 -0.04 2.70 2.91 2g5iC1 LEU 59 H 0.01 0.17 -0.71 -0.55 8.37 7.29 2g5iC1 LEU 59 HA -0.00 0.05 0.26 -0.75 4.35 3.90 2g5iC1 LEU 59 HB2 0.01 0.00 0.02 -0.04 1.64 1.63 2g5iC1 LEU 59 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2g5iC1 LEU 59 HG -0.00 -0.01 0.03 -0.04 1.64 1.62 2g5iC1 LEU 59 HD13 0.00 0.02 -0.01 -0.04 0.93 0.89 2g5iC1 LEU 59 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2g5iC1 GLN 60 H -0.01 0.16 0.06 -0.55 8.47 8.13 2g5iC1 GLN 60 HA -0.04 -0.02 0.37 -0.75 4.36 3.93 2g5iC1 GLN 60 HB2 -0.01 0.01 -0.34 -0.04 2.15 1.77 2g5iC1 GLN 60 HB3 -0.02 -0.02 -0.10 -0.04 2.02 1.85 2g5iC1 GLN 60 HG2 -0.03 -0.14 0.11 -0.04 2.40 2.31 2g5iC1 GLN 60 HG3 -0.03 0.39 0.26 -0.04 2.39 2.97 2g5iC1 GLN 60 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 2g5iC1 GLN 60 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.65 2g5iC1 ASN 61 H -0.03 0.15 0.08 -0.55 8.53 8.18 2g5iC1 ASN 61 HA -0.02 0.02 0.30 -0.75 4.76 4.31 2g5iC1 ASN 61 HB2 -0.01 0.10 -0.17 -0.04 2.88 2.76 2g5iC1 ASN 61 HB3 -0.01 0.00 0.15 -0.04 2.79 2.89 2g5iC1 ASN 61 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2g5iC1 ASN 61 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 2g5iC1 VAL 62 H -0.02 0.10 -0.09 -0.55 8.24 7.68 2g5iC1 VAL 62 HA -0.00 0.18 0.73 -0.75 4.13 4.28 2g5iC1 VAL 62 HB -0.00 -0.03 0.13 -0.04 2.12 2.17 2g5iC1 VAL 62 HG13 0.00 0.00 -0.12 -0.04 0.97 0.81 2g5iC1 VAL 62 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 2g5iC1 LEU 63 H -0.00 0.31 0.08 -0.55 8.37 8.21 2g5iC1 LEU 63 HA -0.00 0.17 0.97 -0.75 4.35 4.73 2g5iC1 LEU 63 HB2 -0.00 0.01 -0.01 -0.04 1.64 1.60 2g5iC1 LEU 63 HB3 -0.00 0.06 -0.06 -0.04 1.64 1.60 2g5iC1 LEU 63 HG -0.01 0.01 -0.08 -0.04 1.64 1.52 2g5iC1 LEU 63 HD13 -0.01 0.07 -0.11 -0.04 0.93 0.84 2g5iC1 LEU 63 HD23 -0.01 -0.06 -0.45 -0.04 0.89 0.34 2g5iC1 ARG 64 H -0.00 0.15 0.10 -0.55 8.46 8.15 2g5iC1 ARG 64 HA -0.00 0.08 0.63 -0.75 4.34 4.29 2g5iC1 ARG 64 HB2 0.00 -0.00 0.04 -0.04 1.90 1.89 2g5iC1 ARG 64 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 2g5iC1 ARG 64 HG2 0.00 0.17 -0.26 -0.04 1.67 1.55 2g5iC1 ARG 64 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 2g5iC1 ARG 64 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 2g5iC1 ARG 64 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 2g5iC1 GLU 65 H -0.00 0.12 0.17 -0.55 8.60 8.34 2g5iC1 GLU 65 HA -0.00 0.04 0.44 -0.75 4.29 4.02 2g5iC1 GLU 65 HB2 0.00 -0.00 0.17 -0.04 2.09 2.22 2g5iC1 GLU 65 HB3 0.00 0.01 -0.05 -0.04 1.99 1.91 2g5iC1 GLU 65 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 2g5iC1 GLU 65 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2g5iC1 ASP 66 H -0.00 0.12 0.13 -0.55 8.40 8.10 2g5iC1 ASP 66 HA 0.00 0.11 0.40 -0.75 4.63 4.38 2g5iC1 ASP 66 HB2 -0.00 0.04 0.13 -0.04 2.71 2.83 2g5iC1 ASP 66 HB3 -0.00 -0.02 0.21 -0.04 2.70 2.85 2g5iC1 LYS 67 H 0.00 0.62 0.24 -0.55 8.42 8.73 2g5iC1 LYS 67 HA 0.00 0.09 0.83 -0.75 4.32 4.48 2g5iC1 LYS 67 HB2 0.00 -0.06 -0.18 -0.04 1.87 1.59 2g5iC1 LYS 67 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 2g5iC1 LYS 67 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 2g5iC1 LYS 67 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 2g5iC1 LYS 67 HD2 0.00 -0.05 -0.11 -0.04 1.69 1.50 2g5iC1 LYS 67 HD3 0.00 0.24 -0.15 -0.04 1.68 1.73 2g5iC1 LYS 67 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2g5iC1 LYS 67 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2g5iC1 ALA 68 H 0.00 0.11 0.09 -0.55 8.40 8.06 2g5iC1 ALA 68 HA 0.00 0.12 0.61 -0.75 4.34 4.33 2g5iC1 ALA 68 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 2g5iC1 ILE 69 H 0.00 0.23 0.14 -0.55 8.25 8.07 2g5iC1 ILE 69 HA 0.00 0.11 0.85 -0.75 4.18 4.39 2g5iC1 ILE 69 HB 0.00 -0.02 0.09 -0.04 1.89 1.93 2g5iC1 ILE 69 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.42 2g5iC1 ILE 69 HG13 0.00 -0.01 0.05 -0.04 1.21 1.21 2g5iC1 ILE 69 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 2g5iC1 ILE 69 HD13 0.00 0.05 -0.30 -0.04 0.88 0.59 2g5iC1 LYS 70 H 0.00 0.10 0.08 -0.55 8.42 8.05 2g5iC1 LYS 70 HA 0.00 -0.03 0.33 -0.75 4.32 3.86 2g5iC1 LYS 70 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 2g5iC1 LYS 70 HB3 0.00 -0.02 0.06 -0.04 1.79 1.80 2g5iC1 LYS 70 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 2g5iC1 LYS 70 HG3 0.01 0.22 -0.08 -0.04 1.46 1.57 2g5iC1 LYS 70 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 2g5iC1 LYS 70 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2g5iC1 LYS 70 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2g5iC1 LYS 70 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 2g5iC1 GLY 71 H 0.01 0.03 0.16 -0.55 8.43 8.08 2g5iC1 GLY 71 HA2 0.01 0.12 0.59 -0.51 4.01 4.22 2g5iC1 GLY 71 HA3 0.01 0.01 0.34 -0.51 4.01 3.87 2g5iC1 ILE 72 H 0.02 0.09 0.15 -0.55 8.25 7.95 2g5iC1 ILE 72 HA 0.01 0.13 0.45 -0.75 4.18 4.02 2g5iC1 ILE 72 HB 0.01 -0.00 0.08 -0.04 1.89 1.94 2g5iC1 ILE 72 HG12 0.03 -0.01 0.05 -0.04 1.49 1.52 2g5iC1 ILE 72 HG13 0.03 -0.00 -0.28 -0.04 1.21 0.91 2g5iC1 ILE 72 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 2g5iC1 ILE 72 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 2g5iC1 PRO 73 HA 0.00 0.09 0.44 -0.51 4.44 4.46 2g5iC1 PRO 73 HB2 0.00 -0.16 0.12 -0.04 2.28 2.20 2g5iC1 PRO 73 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 2g5iC1 PRO 73 HG2 0.00 0.07 0.11 -0.04 2.03 2.16 2g5iC1 PRO 73 HG3 0.00 0.12 0.12 -0.04 2.03 2.22 2g5iC1 PRO 73 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2g5iC1 PRO 73 HD3 0.01 0.21 0.25 -0.04 3.65 4.07 2g5iC1 GLN 74 H -0.00 0.20 0.18 -0.55 8.47 8.30 2g5iC1 GLN 74 HA -0.01 0.10 0.36 -0.75 4.36 4.06 2g5iC1 GLN 74 HB2 -0.02 0.08 0.15 -0.04 2.15 2.31 2g5iC1 GLN 74 HB3 -0.02 -0.06 0.12 -0.04 2.02 2.02 2g5iC1 GLN 74 HG2 -0.05 -0.01 -0.28 -0.04 2.40 2.02 2g5iC1 GLN 74 HG3 -0.08 0.04 0.00 -0.04 2.39 2.31 2g5iC1 GLN 74 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.89 2g5iC1 GLN 74 HE22 -0.04 -0.03 -0.07 -0.04 7.69 7.51 2g5iC1 GLU 75 H -0.01 -0.02 -0.50 -0.55 8.60 7.52 2g5iC1 GLU 75 HA -0.02 0.08 0.30 -0.75 4.29 3.90 2g5iC1 GLU 75 HB2 -0.01 0.02 0.05 -0.04 2.09 2.10 2g5iC1 GLU 75 HB3 -0.00 -0.09 0.05 -0.04 1.99 1.90 2g5iC1 GLU 75 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 2g5iC1 GLU 75 HG3 0.00 0.04 -0.29 -0.04 2.34 2.05 2g5iC1 LEU 76 H 0.01 0.13 -0.11 -0.55 8.37 7.86 2g5iC1 LEU 76 HA 0.02 0.05 0.38 -0.75 4.35 4.03 2g5iC1 LEU 76 HB2 0.02 0.05 0.08 -0.04 1.64 1.74 2g5iC1 LEU 76 HB3 0.02 0.03 -0.10 -0.04 1.64 1.55 2g5iC1 LEU 76 HG 0.01 -0.06 0.03 -0.04 1.64 1.58 2g5iC1 LEU 76 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 2g5iC1 LEU 76 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2g5iC1 ALA 77 H 0.03 0.40 -0.20 -0.55 8.40 8.08 2g5iC1 ALA 77 HA 0.10 -0.00 0.32 -0.75 4.34 4.01 2g5iC1 ALA 77 HB3 0.10 0.02 0.02 -0.04 1.41 1.51 2g5iC1 LEU 78 H -0.00 0.48 -0.34 -0.55 8.37 7.96 2g5iC1 LEU 78 HA 0.04 0.01 0.44 -0.75 4.35 4.09 2g5iC1 LEU 78 HB2 -0.06 0.13 0.02 -0.04 1.64 1.68 2g5iC1 LEU 78 HB3 -0.13 -0.05 -0.02 -0.04 1.64 1.40 2g5iC1 LEU 78 HG -0.15 0.07 0.01 -0.04 1.64 1.54 2g5iC1 LEU 78 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.57 2g5iC1 LEU 78 HD23 -0.71 -0.01 -0.23 -0.04 0.89 -0.10 2g5iC1 LYS 79 H 0.02 0.34 -0.10 -0.55 8.42 8.13 2g5iC1 LYS 79 HA 0.01 -0.01 0.30 -0.75 4.32 3.87 2g5iC1 LYS 79 HB2 0.01 -0.03 0.09 -0.04 1.87 1.91 2g5iC1 LYS 79 HB3 0.03 0.07 0.07 -0.04 1.79 1.92 2g5iC1 LYS 79 HG2 0.02 0.03 -0.10 -0.04 1.46 1.36 2g5iC1 LYS 79 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 2g5iC1 LYS 79 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 2g5iC1 LYS 79 HD3 0.02 0.01 -0.04 -0.04 1.68 1.62 2g5iC1 LYS 79 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2g5iC1 LYS 79 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2g5iC1 ASN 80 H 0.07 0.16 -0.43 -0.55 8.53 7.79 2g5iC1 ASN 80 HA 0.03 0.23 1.03 -0.75 4.76 5.30 2g5iC1 ASN 80 HB2 0.05 0.03 0.03 -0.04 2.88 2.95 2g5iC1 ASN 80 HB3 0.03 -0.05 0.12 -0.04 2.79 2.86 2g5iC1 ASN 80 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.89 2g5iC1 ASN 80 HD22 0.03 0.06 -0.09 -0.04 7.74 7.71 2g5iC1 ALA 81 H 0.10 0.59 0.01 -0.55 8.40 8.55 2g5iC1 ALA 81 HA 0.10 0.05 0.76 -0.75 4.34 4.50 2g5iC1 ALA 81 HB3 0.30 0.01 0.05 -0.04 1.41 1.73 2g5iC1 LYS 82 H 0.06 0.09 0.18 -0.55 8.42 8.20 2g5iC1 LYS 82 HA 0.03 0.14 0.49 -0.75 4.32 4.23 2g5iC1 LYS 82 HB2 0.03 0.03 0.13 -0.04 1.87 2.02 2g5iC1 LYS 82 HB3 0.03 -0.04 0.15 -0.04 1.79 1.89 2g5iC1 LYS 82 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.38 2g5iC1 LYS 82 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 2g5iC1 LYS 82 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 2g5iC1 LYS 82 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2g5iC1 LYS 82 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 2g5iC1 LYS 82 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2g5iC1 GLU 83 H 0.06 0.08 0.05 -0.55 8.60 8.24 2g5iC1 GLU 83 HA 0.02 0.19 0.99 -0.75 4.29 4.74 2g5iC1 GLU 83 HB2 0.05 0.10 0.27 -0.04 2.09 2.47 2g5iC1 GLU 83 HB3 0.03 -0.01 0.05 -0.04 1.99 2.01 2g5iC1 GLU 83 HG2 0.03 -0.10 -0.05 -0.04 2.34 2.18 2g5iC1 GLU 83 HG3 0.02 0.02 0.02 -0.04 2.34 2.37 2g5iC1 THR 84 H -0.01 0.31 0.18 -0.55 8.28 8.22 2g5iC1 THR 84 HA -0.05 0.12 0.89 -0.75 4.39 4.59 2g5iC1 THR 84 HB -0.17 -0.03 0.05 -0.04 4.32 4.13 2g5iC1 THR 84 HG23 -0.12 -0.03 -0.34 -0.04 1.22 0.69 2g5iC1 GLU 85 H -0.08 0.49 0.24 -0.55 8.60 8.71 2g5iC1 GLU 85 HA -0.04 0.09 0.59 -0.75 4.29 4.18 2g5iC1 GLU 85 HB2 -0.02 0.14 -0.02 -0.04 2.09 2.15 2g5iC1 GLU 85 HB3 -0.02 -0.00 -0.16 -0.04 1.99 1.77 2g5iC1 GLU 85 HG2 -0.02 0.03 -0.36 -0.04 2.34 1.95 2g5iC1 GLU 85 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.28 2g5iC1 ASP 86 H -0.03 0.20 0.13 -0.55 8.40 8.14 2g5iC1 ASP 86 HA -0.03 0.03 0.32 -0.75 4.63 4.21 2g5iC1 ASP 86 HB2 -0.02 0.10 -0.34 -0.04 2.71 2.41 2g5iC1 ASP 86 HB3 -0.02 0.04 0.14 -0.04 2.70 2.82 2g5iC1 GLY 87 H -0.07 -0.09 -0.87 -0.55 8.43 6.85 2g5iC1 GLY 87 HA2 -0.10 -0.02 0.18 -0.51 4.01 3.56 2g5iC1 GLY 87 HA3 -0.06 0.10 0.60 -0.51 4.01 4.13 2g5iC1 GLN 88 H -0.14 0.19 0.10 -0.55 8.47 8.08 2g5iC1 GLN 88 HA -0.22 0.12 0.67 -0.75 4.36 4.18 2g5iC1 GLN 88 HB2 -0.04 0.07 -0.10 -0.04 2.15 2.04 2g5iC1 GLN 88 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2g5iC1 GLN 88 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 2g5iC1 GLN 88 HG3 -0.04 0.10 -0.65 -0.04 2.39 1.75 2g5iC1 GLN 88 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 2g5iC1 GLN 88 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 2g5iC1 PHE 89 H 0.06 0.15 0.16 -0.55 8.34 8.15 2g5iC1 PHE 89 HA 0.00 0.17 0.79 -0.75 4.62 4.82 2g5iC1 PHE 89 HB2 0.00 -0.02 0.15 -0.04 3.15 3.24 2g5iC1 PHE 89 HB3 0.00 0.06 0.03 -0.04 3.06 3.11 2g5iC1 PHE 89 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 2g5iC1 PHE 89 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 2g5iC1 PHE 89 HZ 0.00 0.09 -0.21 -0.04 7.32 7.16 2g5iC1 LYS 90 H 0.08 0.66 0.30 -0.55 8.42 8.91 2g5iC1 LYS 90 HA 0.05 0.12 0.83 -0.75 4.32 4.56 2g5iC1 LYS 90 HB2 0.01 -0.07 -0.20 -0.04 1.87 1.56 2g5iC1 LYS 90 HB3 0.03 -0.02 -0.20 -0.04 1.79 1.55 2g5iC1 LYS 90 HG2 0.02 -0.01 -0.33 -0.04 1.46 1.10 2g5iC1 LYS 90 HG3 0.02 0.02 -0.12 -0.04 1.46 1.34 2g5iC1 LYS 90 HD2 0.00 -0.02 -0.17 -0.04 1.69 1.47 2g5iC1 LYS 90 HD3 0.01 -0.02 -0.17 -0.04 1.68 1.46 2g5iC1 LYS 90 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.83 2g5iC1 LYS 90 HE3 0.01 0.01 -0.12 -0.04 2.99 2.84 2g5iC1 VAL 91 H 0.04 0.27 0.15 -0.55 8.24 8.16 2g5iC1 VAL 91 HA 0.03 0.15 0.86 -0.75 4.13 4.42 2g5iC1 VAL 91 HB 0.02 0.05 0.05 -0.04 2.12 2.21 2g5iC1 VAL 91 HG13 0.05 -0.03 -0.25 -0.04 0.97 0.70 2g5iC1 VAL 91 HG23 0.04 0.02 0.01 -0.04 0.95 0.98 2g5iC1 PRO 92 HA 0.01 0.03 0.44 -0.51 4.44 4.41 2g5iC1 PRO 92 HB2 0.01 0.06 0.00 -0.04 2.28 2.31 2g5iC1 PRO 92 HB3 0.01 -0.05 0.13 -0.04 2.02 2.07 2g5iC1 PRO 92 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2g5iC1 PRO 92 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2g5iC1 PRO 92 HD2 0.02 0.13 0.22 -0.04 3.68 4.01 2g5iC1 PRO 92 HD3 0.02 0.14 -0.02 -0.04 3.65 3.75 2g5iC1 THR 93 H 0.01 -0.09 0.21 -0.55 8.28 7.86 2g5iC1 THR 93 HA 0.01 0.18 0.52 -0.75 4.39 4.35 2g5iC1 THR 93 HB 0.01 0.26 -0.17 -0.04 4.32 4.39 2g5iC1 THR 93 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.04 2g5iC1 ILE 94 H 0.01 -0.01 0.12 -0.55 8.25 7.82 2g5iC1 ILE 94 HA 0.01 0.11 0.52 -0.75 4.18 4.06 2g5iC1 ILE 94 HB 0.00 0.11 0.19 -0.04 1.89 2.16 2g5iC1 ILE 94 HG12 0.01 -0.25 0.19 -0.04 1.49 1.39 2g5iC1 ILE 94 HG13 0.01 0.07 0.04 -0.04 1.21 1.28 2g5iC1 ILE 94 HG23 0.00 0.00 0.05 -0.04 0.93 0.94 2g5iC1 ILE 94 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 2g5iC1 MET 95 H 0.01 1.11 -0.94 -0.55 8.47 8.10 2g5iC1 MET 95 HA 0.01 0.03 0.19 -0.75 4.52 4.00 2g5iC1 MET 95 HB2 0.00 0.12 0.00 -0.04 2.15 2.23 2g5iC1 MET 95 HB3 0.00 -0.18 0.21 -0.04 2.03 2.02 2g5iC1 MET 95 HG2 0.00 0.04 0.08 -0.04 2.63 2.71 2g5iC1 MET 95 HG3 0.00 0.04 -0.04 -0.04 2.56 2.53 2g5iC1 MET 95 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 2g5iC1 ASN 96 H 0.00 0.05 0.17 -0.55 8.53 8.21 2g5iC1 ASN 96 HA 0.01 0.13 0.59 -0.75 4.76 4.73 2g5iC1 ASN 96 HB2 0.00 -0.17 0.13 -0.04 2.88 2.80 2g5iC1 ASN 96 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 2g5iC1 ASN 96 HD21 0.01 0.06 -0.00 -0.04 7.03 7.05 2g5iC1 ASN 96 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.69 2g5iC1 GLU 97 H 0.01 0.14 0.11 -0.55 8.60 8.31 2g5iC1 GLU 97 HA 0.00 0.16 0.20 -0.75 4.29 3.90 2g5iC1 GLU 97 HB2 0.01 -0.01 0.17 -0.04 2.09 2.21 2g5iC1 GLU 97 HB3 0.00 -0.08 0.12 -0.04 1.99 1.99 2g5iC1 GLU 97 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 2g5iC1 GLU 97 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 2g5iC1 GLU 98 H 0.00 0.08 -0.00 -0.55 8.60 8.14 2g5iC1 GLU 98 HA 0.00 0.64 1.75 -0.75 4.29 5.93 2g5iC1 GLU 98 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 2g5iC1 GLU 98 HB3 0.00 0.00 0.20 -0.04 1.99 2.15 2g5iC1 GLU 98 HG2 0.00 -0.06 -0.06 -0.04 2.34 2.18 2g5iC1 GLU 98 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 2g5iC1 ASP 99 H 0.00 0.10 -0.55 -0.55 8.40 7.40 2g5iC1 ASP 99 HA 0.00 0.21 0.83 -0.75 4.63 4.92 2g5iC1 ASP 99 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.65 2g5iC1 ASP 99 HB3 0.00 -0.12 0.10 -0.04 2.70 2.64 2g5iC1 ALA 100 H 0.00 0.03 0.04 -0.55 8.40 7.92 2g5iC1 ALA 100 HA 0.00 -0.03 0.31 -0.75 4.34 3.87 2g5iC1 ALA 100 HB3 0.00 0.04 0.06 -0.04 1.41 1.47