============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 33 0.840 -17.169 26.647 -72.126 -99.200 -91.000 HIS 37 0.900 -17.950 22.771 -73.054 -99.200 -91.000 PHE 54 1.000 -17.142 13.612 -52.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gg2G1 SER 8 HA -0.00 0.02 0.24 -0.75 4.49 4.00 1gg2G1 SER 8 HB2 -0.00 0.04 -0.00 -0.04 3.95 3.95 1gg2G1 SER 8 HB3 -0.00 0.07 0.07 -0.04 3.93 4.03 1gg2G1 ILE 9 H -0.00 0.23 0.13 -0.55 8.25 8.05 1gg2G1 ILE 9 HA -0.00 0.05 0.39 -0.75 4.18 3.87 1gg2G1 ILE 9 HB -0.00 0.01 0.16 -0.04 1.89 2.02 1gg2G1 ILE 9 HG12 -0.00 0.04 0.05 -0.04 1.49 1.55 1gg2G1 ILE 9 HG13 -0.00 0.00 0.08 -0.04 1.21 1.25 1gg2G1 ILE 9 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.80 1gg2G1 ILE 9 HD13 -0.00 -0.00 0.06 -0.04 0.88 0.89 1gg2G1 ALA 10 H -0.00 0.17 -0.28 -0.55 8.40 7.74 1gg2G1 ALA 10 HA -0.00 0.08 0.40 -0.75 4.34 4.07 1gg2G1 ALA 10 HB3 -0.00 0.03 0.02 -0.04 1.41 1.42 1gg2G1 GLN 11 H -0.00 0.21 -0.17 -0.55 8.47 7.97 1gg2G1 GLN 11 HA -0.00 0.07 0.49 -0.75 4.36 4.17 1gg2G1 GLN 11 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 1gg2G1 GLN 11 HB3 -0.00 0.09 0.15 -0.04 2.02 2.22 1gg2G1 GLN 11 HG2 -0.00 -0.03 -0.19 -0.04 2.40 2.14 1gg2G1 GLN 11 HG3 -0.00 0.00 0.02 -0.04 2.39 2.37 1gg2G1 GLN 11 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 1gg2G1 GLN 11 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1gg2G1 ALA 12 H -0.00 0.74 -0.03 -0.55 8.40 8.57 1gg2G1 ALA 12 HA -0.00 0.02 0.39 -0.75 4.34 3.99 1gg2G1 ALA 12 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 1gg2G1 ARG 13 H -0.00 0.58 -0.13 -0.55 8.46 8.36 1gg2G1 ARG 13 HA -0.00 -0.03 0.36 -0.75 4.34 3.92 1gg2G1 ARG 13 HB2 -0.00 0.11 0.19 -0.04 1.90 2.16 1gg2G1 ARG 13 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.76 1gg2G1 ARG 13 HG2 -0.00 -0.07 0.07 -0.04 1.67 1.62 1gg2G1 ARG 13 HG3 -0.00 0.33 0.17 -0.04 1.67 2.13 1gg2G1 ARG 13 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.18 1gg2G1 ARG 13 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1gg2G1 LYS 14 H -0.00 0.45 -0.28 -0.55 8.42 8.04 1gg2G1 LYS 14 HA -0.00 -0.03 0.32 -0.75 4.32 3.86 1gg2G1 LYS 14 HB2 -0.00 0.08 0.27 -0.04 1.87 2.18 1gg2G1 LYS 14 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.70 1gg2G1 LYS 14 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 1gg2G1 LYS 14 HG3 -0.00 0.11 0.07 -0.04 1.46 1.61 1gg2G1 LYS 14 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 1gg2G1 LYS 14 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1gg2G1 LYS 14 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1gg2G1 LYS 14 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1gg2G1 LEU 15 H -0.00 0.62 -0.17 -0.55 8.37 8.27 1gg2G1 LEU 15 HA -0.00 0.00 0.49 -0.75 4.35 4.08 1gg2G1 LEU 15 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.68 1gg2G1 LEU 15 HB3 -0.00 0.16 0.27 -0.04 1.64 2.03 1gg2G1 LEU 15 HG -0.00 -0.03 -0.34 -0.04 1.64 1.23 1gg2G1 LEU 15 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1gg2G1 LEU 15 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1gg2G1 VAL 16 H -0.00 0.81 0.11 -0.55 8.24 8.61 1gg2G1 VAL 16 HA -0.00 -0.04 0.39 -0.75 4.13 3.73 1gg2G1 VAL 16 HB -0.00 0.11 0.21 -0.04 2.12 2.40 1gg2G1 VAL 16 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 1gg2G1 VAL 16 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 1gg2G1 GLU 17 H -0.00 0.68 -0.05 -0.55 8.60 8.68 1gg2G1 GLU 17 HA -0.00 -0.02 0.34 -0.75 4.29 3.85 1gg2G1 GLU 17 HB2 -0.00 0.15 0.10 -0.04 2.09 2.30 1gg2G1 GLU 17 HB3 -0.00 -0.00 -0.00 -0.04 1.99 1.94 1gg2G1 GLU 17 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 1gg2G1 GLU 17 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.33 1gg2G1 GLN 18 H -0.00 0.46 -0.44 -0.55 8.47 7.94 1gg2G1 GLN 18 HA -0.00 0.04 0.59 -0.75 4.36 4.23 1gg2G1 GLN 18 HB2 -0.00 0.22 0.26 -0.04 2.15 2.59 1gg2G1 GLN 18 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.02 1gg2G1 GLN 18 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.40 1gg2G1 GLN 18 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 1gg2G1 GLN 18 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1gg2G1 GLN 18 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1gg2G1 LEU 19 H -0.00 0.67 0.15 -0.55 8.37 8.65 1gg2G1 LEU 19 HA -0.00 -0.01 0.42 -0.75 4.35 4.01 1gg2G1 LEU 19 HB2 -0.00 0.11 0.19 -0.04 1.64 1.89 1gg2G1 LEU 19 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.61 1gg2G1 LEU 19 HG -0.00 0.10 0.02 -0.04 1.64 1.71 1gg2G1 LEU 19 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1gg2G1 LEU 19 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1gg2G1 LYS 20 H -0.00 0.73 -0.15 -0.55 8.42 8.44 1gg2G1 LYS 20 HA -0.00 -0.04 0.35 -0.75 4.32 3.88 1gg2G1 LYS 20 HB2 -0.00 0.16 0.10 -0.04 1.87 2.09 1gg2G1 LYS 20 HB3 -0.00 -0.03 -0.03 -0.04 1.79 1.69 1gg2G1 LYS 20 HG2 -0.00 -0.05 0.00 -0.04 1.46 1.37 1gg2G1 LYS 20 HG3 -0.00 0.13 -0.07 -0.04 1.46 1.48 1gg2G1 LYS 20 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.54 1gg2G1 LYS 20 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1gg2G1 LYS 20 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1gg2G1 LYS 20 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1gg2G1 MET 21 H -0.00 0.36 -0.28 -0.55 8.47 8.00 1gg2G1 MET 21 HA -0.00 0.01 0.42 -0.75 4.52 4.19 1gg2G1 MET 21 HB2 -0.00 0.11 0.32 -0.04 2.15 2.54 1gg2G1 MET 21 HB3 -0.00 -0.03 -0.02 -0.04 2.03 1.93 1gg2G1 MET 21 HG2 -0.00 -0.02 0.07 -0.04 2.63 2.63 1gg2G1 MET 21 HG3 -0.00 0.01 0.07 -0.04 2.56 2.60 1gg2G1 MET 21 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1gg2G1 GLU 22 H -0.00 0.60 -0.04 -0.55 8.60 8.61 1gg2G1 GLU 22 HA -0.00 0.00 0.44 -0.75 4.29 3.98 1gg2G1 GLU 22 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.05 1gg2G1 GLU 22 HB3 -0.00 0.05 0.17 -0.04 1.99 2.17 1gg2G1 GLU 22 HG2 -0.00 -0.06 -0.04 -0.04 2.34 2.19 1gg2G1 GLU 22 HG3 -0.00 0.06 -0.36 -0.04 2.34 2.00 1gg2G1 ALA 23 H -0.00 0.72 -0.12 -0.55 8.40 8.45 1gg2G1 ALA 23 HA -0.00 -0.02 0.45 -0.75 4.34 4.01 1gg2G1 ALA 23 HB3 -0.00 -0.05 0.09 -0.04 1.41 1.40 1gg2G1 ASN 24 H -0.00 0.76 0.09 -0.55 8.53 8.84 1gg2G1 ASN 24 HA -0.00 0.03 0.55 -0.75 4.76 4.59 1gg2G1 ASN 24 HB2 -0.00 0.08 0.22 -0.04 2.88 3.14 1gg2G1 ASN 24 HB3 -0.00 -0.08 0.14 -0.04 2.79 2.82 1gg2G1 ASN 24 HD21 -0.00 -0.09 0.04 -0.04 7.03 6.94 1gg2G1 ASN 24 HD22 -0.00 0.08 0.05 -0.04 7.74 7.83 1gg2G1 ILE 25 H -0.00 0.53 0.17 -0.55 8.25 8.40 1gg2G1 ILE 25 HA -0.00 0.16 0.90 -0.75 4.18 4.49 1gg2G1 ILE 25 HB -0.00 -0.13 0.04 -0.04 1.89 1.76 1gg2G1 ILE 25 HG12 -0.00 0.11 -0.04 -0.04 1.49 1.52 1gg2G1 ILE 25 HG13 -0.00 0.09 0.01 -0.04 1.21 1.27 1gg2G1 ILE 25 HG23 -0.00 0.02 -0.18 -0.04 0.93 0.73 1gg2G1 ILE 25 HD13 -0.00 -0.06 -0.25 -0.04 0.88 0.53 1gg2G1 ASP 26 H -0.00 0.15 0.10 -0.55 8.40 8.10 1gg2G1 ASP 26 HA 0.00 0.07 0.51 -0.75 4.63 4.46 1gg2G1 ASP 26 HB2 0.00 0.03 0.15 -0.04 2.71 2.84 1gg2G1 ASP 26 HB3 0.00 -0.01 0.12 -0.04 2.70 2.78 1gg2G1 ARG 27 H 0.00 0.40 0.35 -0.55 8.46 8.66 1gg2G1 ARG 27 HA -0.00 0.06 0.45 -0.75 4.34 4.10 1gg2G1 ARG 27 HB2 -0.00 0.11 0.19 -0.04 1.90 2.16 1gg2G1 ARG 27 HB3 0.00 -0.03 0.05 -0.04 1.80 1.78 1gg2G1 ARG 27 HG2 -0.00 -0.05 0.11 -0.04 1.67 1.69 1gg2G1 ARG 27 HG3 -0.00 0.02 0.02 -0.04 1.67 1.66 1gg2G1 ARG 27 HD2 -0.00 -0.04 0.06 -0.04 3.22 3.20 1gg2G1 ARG 27 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.18 1gg2G1 ILE 28 H 0.00 0.24 0.24 -0.55 8.25 8.18 1gg2G1 ILE 28 HA 0.00 0.12 0.72 -0.75 4.18 4.27 1gg2G1 ILE 28 HB 0.00 0.01 0.02 -0.04 1.89 1.88 1gg2G1 ILE 28 HG12 0.00 -0.06 0.07 -0.04 1.49 1.47 1gg2G1 ILE 28 HG13 0.00 0.27 -0.40 -0.04 1.21 1.04 1gg2G1 ILE 28 HG23 0.00 -0.01 0.01 -0.04 0.93 0.90 1gg2G1 ILE 28 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1gg2G1 LYS 29 H 0.00 0.11 0.18 -0.55 8.42 8.17 1gg2G1 LYS 29 HA 0.00 0.23 0.82 -0.75 4.32 4.62 1gg2G1 LYS 29 HB2 0.00 -0.03 0.16 -0.04 1.87 1.96 1gg2G1 LYS 29 HB3 0.00 -0.09 0.16 -0.04 1.79 1.82 1gg2G1 LYS 29 HG2 0.00 0.07 0.05 -0.04 1.46 1.54 1gg2G1 LYS 29 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 1gg2G1 LYS 29 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1gg2G1 LYS 29 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 1gg2G1 LYS 29 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1gg2G1 LYS 29 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1gg2G1 VAL 30 H 0.00 0.22 0.20 -0.55 8.24 8.11 1gg2G1 VAL 30 HA 0.00 0.14 0.46 -0.75 4.13 3.98 1gg2G1 VAL 30 HB 0.00 0.01 0.12 -0.04 2.12 2.20 1gg2G1 VAL 30 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 1gg2G1 VAL 30 HG23 0.00 0.03 0.09 -0.04 0.95 1.03 1gg2G1 SER 31 H 0.00 0.10 -0.09 -0.55 8.46 7.93 1gg2G1 SER 31 HA 0.01 0.12 0.41 -0.75 4.49 4.27 1gg2G1 SER 31 HB2 0.01 0.08 0.02 -0.04 3.95 4.01 1gg2G1 SER 31 HB3 0.00 0.05 0.09 -0.04 3.93 4.03 1gg2G1 LYS 32 H 0.01 0.08 -0.31 -0.55 8.42 7.64 1gg2G1 LYS 32 HA 0.01 0.11 0.47 -0.75 4.32 4.16 1gg2G1 LYS 32 HB2 0.01 0.04 0.17 -0.04 1.87 2.04 1gg2G1 LYS 32 HB3 0.01 0.08 0.02 -0.04 1.79 1.85 1gg2G1 LYS 32 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 1gg2G1 LYS 32 HG3 0.01 -0.10 0.04 -0.04 1.46 1.37 1gg2G1 LYS 32 HD2 0.01 0.04 0.05 -0.04 1.69 1.74 1gg2G1 LYS 32 HD3 0.01 -0.15 0.11 -0.04 1.68 1.61 1gg2G1 LYS 32 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1gg2G1 LYS 32 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1gg2G1 ALA 33 H 0.01 0.46 -0.02 -0.55 8.40 8.30 1gg2G1 ALA 33 HA 0.01 0.04 0.32 -0.75 4.34 3.96 1gg2G1 ALA 33 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 1gg2G1 ALA 34 H 0.01 0.84 -0.13 -0.55 8.40 8.58 1gg2G1 ALA 34 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1gg2G1 ALA 34 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1gg2G1 ALA 35 H 0.01 0.52 -0.19 -0.55 8.40 8.20 1gg2G1 ALA 35 HA 0.02 -0.02 0.44 -0.75 4.34 4.02 1gg2G1 ALA 35 HB3 0.02 0.04 0.20 -0.04 1.41 1.62 1gg2G1 ASP 36 H 0.03 0.67 -0.13 -0.55 8.40 8.41 1gg2G1 ASP 36 HA 0.05 -0.03 0.32 -0.75 4.63 4.22 1gg2G1 ASP 36 HB2 0.03 0.17 0.14 -0.04 2.71 3.01 1gg2G1 ASP 36 HB3 0.05 -0.02 -0.01 -0.04 2.70 2.67 1gg2G1 LEU 37 H 0.03 0.38 -0.29 -0.55 8.37 7.95 1gg2G1 LEU 37 HA 0.07 0.01 0.49 -0.75 4.35 4.16 1gg2G1 LEU 37 HB2 0.02 0.14 0.22 -0.04 1.64 1.98 1gg2G1 LEU 37 HB3 0.02 -0.05 0.04 -0.04 1.64 1.62 1gg2G1 LEU 37 HG 0.01 0.13 0.05 -0.04 1.64 1.80 1gg2G1 LEU 37 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1gg2G1 LEU 37 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 1gg2G1 MET 38 H 0.04 0.61 0.08 -0.55 8.47 8.66 1gg2G1 MET 38 HA 0.05 -0.02 0.39 -0.75 4.52 4.18 1gg2G1 MET 38 HB2 0.03 0.14 0.26 -0.04 2.15 2.53 1gg2G1 MET 38 HB3 0.03 -0.03 -0.02 -0.04 2.03 1.96 1gg2G1 MET 38 HG2 0.02 -0.03 0.07 -0.04 2.63 2.65 1gg2G1 MET 38 HG3 0.02 0.02 0.05 -0.04 2.56 2.61 1gg2G1 MET 38 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 1gg2G1 ALA 39 H 0.05 0.87 -0.13 -0.55 8.40 8.65 1gg2G1 ALA 39 HA 0.03 -0.03 0.37 -0.75 4.34 3.95 1gg2G1 ALA 39 HB3 0.05 0.04 0.09 -0.04 1.41 1.54 1gg2G1 TYR 40 H 0.19 0.84 0.10 -0.55 8.29 8.87 1gg2G1 TYR 40 HA 0.15 -0.03 0.35 -0.75 4.56 4.28 1gg2G1 TYR 40 HB2 0.04 0.01 0.15 -0.04 3.06 3.23 1gg2G1 TYR 40 HB3 0.03 0.05 0.16 -0.04 2.98 3.18 1gg2G1 TYR 40 HD2 0.02 0.02 -0.22 -0.04 7.15 6.92 1gg2G1 TYR 40 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.58 1gg2G1 CYS 41 H 0.21 0.64 -0.20 -0.55 8.50 8.60 1gg2G1 CYS 41 HA 0.22 -0.00 0.44 -0.75 4.58 4.48 1gg2G1 CYS 41 HB2 0.09 0.11 0.21 -0.04 2.97 3.34 1gg2G1 CYS 41 HB3 0.08 -0.06 0.01 -0.04 2.97 2.97 1gg2G1 GLU 42 H 0.05 0.84 0.14 -0.55 8.60 9.09 1gg2G1 GLU 42 HA 0.01 -0.05 0.41 -0.75 4.29 3.91 1gg2G1 GLU 42 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 1gg2G1 GLU 42 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.97 1gg2G1 GLU 42 HG2 0.02 -0.06 0.07 -0.04 2.34 2.32 1gg2G1 GLU 42 HG3 0.03 0.15 0.16 -0.04 2.34 2.64 1gg2G1 ALA 43 H -0.02 0.61 -0.38 -0.55 8.40 8.06 1gg2G1 ALA 43 HA -0.15 -0.02 0.39 -0.75 4.34 3.81 1gg2G1 ALA 43 HB3 -0.26 0.02 0.07 -0.04 1.41 1.20 1gg2G1 HIS 44 H 0.03 0.51 -0.09 -0.55 8.41 8.31 1gg2G1 HIS 44 HA -0.08 0.17 1.10 -0.75 4.63 5.06 1gg2G1 HIS 44 HB2 -0.08 0.06 0.07 -0.04 3.26 3.28 1gg2G1 HIS 44 HB3 -0.05 -0.11 0.15 -0.04 3.20 3.15 1gg2G1 HIS 44 HD2 -0.10 -0.03 0.01 -0.04 6.97 6.80 1gg2G1 HIS 44 HE1 -0.81 -0.06 0.01 -0.04 7.75 6.84 1gg2G1 ALA 45 H 0.01 0.42 -0.10 -0.55 8.40 8.19 1gg2G1 ALA 45 HA 0.05 -0.01 0.32 -0.75 4.34 3.95 1gg2G1 ALA 45 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 1gg2G1 LYS 46 H -0.01 0.13 -0.40 -0.55 8.42 7.59 1gg2G1 LYS 46 HA 0.01 0.13 0.50 -0.75 4.32 4.20 1gg2G1 LYS 46 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 1gg2G1 LYS 46 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.72 1gg2G1 LYS 46 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 1gg2G1 LYS 46 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1gg2G1 LYS 46 HD2 -0.00 -0.01 -0.12 -0.04 1.69 1.51 1gg2G1 LYS 46 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1gg2G1 LYS 46 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1gg2G1 LYS 46 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1gg2G1 GLU 47 H 0.03 0.30 -0.10 -0.55 8.60 8.29 1gg2G1 GLU 47 HA 0.03 0.10 0.58 -0.75 4.29 4.24 1gg2G1 GLU 47 HB2 0.09 0.09 0.16 -0.04 2.09 2.40 1gg2G1 GLU 47 HB3 0.06 -0.05 0.16 -0.04 1.99 2.13 1gg2G1 GLU 47 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 1gg2G1 GLU 47 HG3 0.04 -0.01 0.06 -0.04 2.34 2.38 1gg2G1 ASP 48 H 0.04 0.28 -0.59 -0.55 8.40 7.58 1gg2G1 ASP 48 HA 0.04 0.13 0.67 -0.75 4.63 4.72 1gg2G1 ASP 48 HB2 0.06 0.09 0.00 -0.04 2.71 2.82 1gg2G1 ASP 48 HB3 0.04 0.06 0.20 -0.04 2.70 2.96 1gg2G1 PRO 49 HA 0.03 0.34 0.40 -0.51 4.44 4.69 1gg2G1 PRO 49 HB2 0.04 -0.02 0.02 -0.04 2.28 2.27 1gg2G1 PRO 49 HB3 0.04 0.01 0.12 -0.04 2.02 2.14 1gg2G1 PRO 49 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 1gg2G1 PRO 49 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 1gg2G1 PRO 49 HD2 0.03 -0.01 0.23 -0.04 3.68 3.89 1gg2G1 PRO 49 HD3 0.04 0.63 0.52 -0.04 3.65 4.79 1gg2G1 LEU 50 H 0.03 0.07 -0.35 -0.55 8.37 7.57 1gg2G1 LEU 50 HA 0.02 0.14 0.53 -0.75 4.35 4.28 1gg2G1 LEU 50 HB2 0.02 -0.01 -0.06 -0.04 1.64 1.55 1gg2G1 LEU 50 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 1gg2G1 LEU 50 HG 0.02 -0.04 -0.03 -0.04 1.64 1.55 1gg2G1 LEU 50 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1gg2G1 LEU 50 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1gg2G1 LEU 51 H 0.02 0.34 -0.32 -0.55 8.37 7.87 1gg2G1 LEU 51 HA 0.02 0.09 0.76 -0.75 4.35 4.46 1gg2G1 LEU 51 HB2 0.03 0.02 0.19 -0.04 1.64 1.83 1gg2G1 LEU 51 HB3 0.02 0.07 0.02 -0.04 1.64 1.71 1gg2G1 LEU 51 HG 0.02 -0.07 -0.05 -0.04 1.64 1.50 1gg2G1 LEU 51 HD13 0.04 -0.01 0.04 -0.04 0.93 0.95 1gg2G1 LEU 51 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 1gg2G1 THR 52 H 0.02 0.82 0.19 -0.55 8.28 8.76 1gg2G1 THR 52 HA 0.01 0.15 0.77 -0.75 4.39 4.57 1gg2G1 THR 52 HB 0.02 0.00 -0.00 -0.04 4.32 4.30 1gg2G1 THR 52 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1gg2G1 PRO 53 HA 0.02 0.07 0.41 -0.51 4.44 4.43 1gg2G1 PRO 53 HB2 0.01 -0.04 0.17 -0.04 2.28 2.38 1gg2G1 PRO 53 HB3 0.01 -0.00 0.10 -0.04 2.02 2.08 1gg2G1 PRO 53 HG2 0.01 -0.03 0.05 -0.04 2.03 2.02 1gg2G1 PRO 53 HG3 0.01 0.05 -0.03 -0.04 2.03 2.02 1gg2G1 PRO 53 HD2 0.01 0.02 0.16 -0.04 3.68 3.83 1gg2G1 PRO 53 HD3 0.01 0.49 -0.11 -0.04 3.65 4.00 1gg2G1 VAL 54 H 0.02 0.23 0.43 -0.55 8.24 8.37 1gg2G1 VAL 54 HA 0.02 0.05 0.38 -0.75 4.13 3.83 1gg2G1 VAL 54 HB 0.03 -0.06 0.11 -0.04 2.12 2.17 1gg2G1 VAL 54 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 1gg2G1 VAL 54 HG23 0.02 0.04 0.12 -0.04 0.95 1.10 1gg2G1 PRO 55 HA 0.01 0.05 0.41 -0.51 4.44 4.41 1gg2G1 PRO 55 HB2 0.01 -0.03 0.09 -0.04 2.28 2.30 1gg2G1 PRO 55 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1gg2G1 PRO 55 HG2 0.01 -0.03 0.10 -0.04 2.03 2.06 1gg2G1 PRO 55 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1gg2G1 PRO 55 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1gg2G1 PRO 55 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 1gg2G1 ALA 56 H 0.01 0.20 0.24 -0.55 8.40 8.30 1gg2G1 ALA 56 HA 0.02 0.01 0.44 -0.75 4.34 4.05 1gg2G1 ALA 56 HB3 0.02 0.01 0.14 -0.04 1.41 1.53 1gg2G1 SER 57 H 0.01 -0.01 0.29 -0.55 8.46 8.20 1gg2G1 SER 57 HA 0.01 0.12 0.56 -0.75 4.49 4.42 1gg2G1 SER 57 HB2 0.00 0.07 -0.24 -0.04 3.95 3.75 1gg2G1 SER 57 HB3 0.00 -0.08 0.06 -0.04 3.93 3.87 1gg2G1 GLU 58 H -0.00 -0.14 0.29 -0.55 8.60 8.19 1gg2G1 GLU 58 HA -0.01 0.15 0.39 -0.75 4.29 4.07 1gg2G1 GLU 58 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 1gg2G1 GLU 58 HB3 -0.01 0.05 -0.37 -0.04 1.99 1.62 1gg2G1 GLU 58 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.17 1gg2G1 GLU 58 HG3 -0.02 -0.01 -0.27 -0.04 2.34 2.00 1gg2G1 ASN 59 H -0.00 -0.17 0.20 -0.55 8.53 8.01 1gg2G1 ASN 59 HA -0.03 0.08 0.43 -0.75 4.76 4.48 1gg2G1 ASN 59 HB2 -0.00 0.02 0.03 -0.04 2.88 2.89 1gg2G1 ASN 59 HB3 -0.00 0.00 0.11 -0.04 2.79 2.86 1gg2G1 ASN 59 HD21 0.02 0.06 -0.52 -0.04 7.03 6.55 1gg2G1 ASN 59 HD22 0.01 0.19 -0.03 -0.04 7.74 7.87 1gg2G1 PRO 60 HA -0.35 -0.01 0.42 -0.51 4.44 3.99 1gg2G1 PRO 60 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 1gg2G1 PRO 60 HB3 -0.36 0.00 0.07 -0.04 2.02 1.69 1gg2G1 PRO 60 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.00 1gg2G1 PRO 60 HG3 -0.10 0.02 0.09 -0.04 2.03 2.00 1gg2G1 PRO 60 HD2 -0.03 0.05 0.11 -0.04 3.68 3.76 1gg2G1 PRO 60 HD3 -0.08 0.11 0.21 -0.04 3.65 3.85 1gg2G1 PHE 61 H 0.09 0.16 0.17 -0.55 8.34 8.20 1gg2G1 PHE 61 HA 0.00 0.25 0.74 -0.75 4.62 4.86 1gg2G1 PHE 61 HB2 0.00 0.01 0.05 -0.04 3.15 3.18 1gg2G1 PHE 61 HB3 0.00 0.00 0.03 -0.04 3.06 3.05 1gg2G1 PHE 61 HD2 0.00 0.02 -0.04 -0.04 7.28 7.22 1gg2G1 PHE 61 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.30 1gg2G1 PHE 61 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23