============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 8 0.840 14.882 11.738 -4.159 -99.200 -91.000 TRP 23 1.040 23.412 21.492 -10.817 -99.200 -91.000 TRP6 23 1.020 24.434 22.015 -12.878 -99.200 -91.000 PHE 38 1.000 15.921 11.192 -17.144 -99.200 -91.000 PHE 39 1.000 21.909 8.848 -19.485 -99.200 -91.000 HIS 44 0.900 20.110 20.245 -20.177 -99.200 -91.000 HIS 56 0.900 33.258 30.926 -15.108 -99.200 -91.000 TYR 59 0.840 35.449 19.930 -9.417 -99.200 -91.000 PHE 69 1.000 30.807 18.294 -21.190 -99.200 -91.000 TYR 80 0.840 33.979 15.066 -24.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gdyA12 MET 1 HA 0.01 -0.03 0.12 -0.75 4.52 3.87 2gdyA12 MET 1 HB2 0.01 0.00 0.01 -0.04 2.15 2.13 2gdyA12 MET 1 HB3 0.01 -0.09 0.10 -0.04 2.03 2.01 2gdyA12 MET 1 HG2 0.01 -0.01 0.06 -0.04 2.63 2.64 2gdyA12 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.57 2gdyA12 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2gdyA12 GLY 2 H 0.01 0.10 0.06 -0.55 8.43 8.05 2gdyA12 GLY 2 HA2 0.01 0.13 0.75 -0.51 4.01 4.39 2gdyA12 GLY 2 HA3 0.01 0.00 0.26 -0.51 4.01 3.77 2gdyA12 VAL 3 H 0.01 0.17 0.14 -0.55 8.24 8.02 2gdyA12 VAL 3 HA 0.02 0.03 0.52 -0.75 4.13 3.96 2gdyA12 VAL 3 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 2gdyA12 VAL 3 HG13 0.02 0.01 0.01 -0.04 0.97 0.97 2gdyA12 VAL 3 HG23 0.01 0.01 0.11 -0.04 0.95 1.04 2gdyA12 THR 4 H 0.02 0.16 0.26 -0.55 8.28 8.18 2gdyA12 THR 4 HA 0.02 0.18 0.79 -0.75 4.39 4.63 2gdyA12 THR 4 HB 0.02 0.06 -0.14 -0.04 4.32 4.23 2gdyA12 THR 4 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 2gdyA12 GLU 5 H 0.03 0.17 0.08 -0.55 8.60 8.33 2gdyA12 GLU 5 HA 0.11 -0.01 0.58 -0.75 4.29 4.22 2gdyA12 GLU 5 HB2 0.01 -0.02 0.16 -0.04 2.09 2.20 2gdyA12 GLU 5 HB3 0.04 0.12 0.02 -0.04 1.99 2.12 2gdyA12 GLU 5 HG2 -0.14 0.06 -0.02 -0.04 2.34 2.20 2gdyA12 GLU 5 HG3 0.28 -0.06 -0.02 -0.04 2.34 2.51 2gdyA12 ALA 6 H 0.07 0.20 0.25 -0.55 8.40 8.37 2gdyA12 ALA 6 HA 0.04 0.06 0.37 -0.75 4.34 4.05 2gdyA12 ALA 6 HB3 0.04 -0.01 0.21 -0.04 1.41 1.60 2gdyA12 GLN 7 H 0.05 0.35 0.27 -0.55 8.47 8.59 2gdyA12 GLN 7 HA 0.05 0.27 0.88 -0.75 4.36 4.81 2gdyA12 GLN 7 HB2 0.03 0.02 -0.02 -0.04 2.15 2.14 2gdyA12 GLN 7 HB3 0.02 -0.08 0.15 -0.04 2.02 2.07 2gdyA12 GLN 7 HG2 0.01 -0.19 -0.30 -0.04 2.40 1.88 2gdyA12 GLN 7 HG3 0.04 0.18 -0.82 -0.04 2.39 1.76 2gdyA12 GLN 7 HE21 0.05 0.43 -0.09 -0.04 6.97 7.31 2gdyA12 GLN 7 HE22 0.03 -0.04 0.01 -0.04 7.69 7.65 2gdyA12 TYR 8 H 0.07 0.42 -0.06 -0.55 8.29 8.16 2gdyA12 TYR 8 HA -0.02 0.09 0.57 -0.75 4.56 4.45 2gdyA12 TYR 8 HB2 -0.00 -0.13 -0.14 -0.04 3.06 2.75 2gdyA12 TYR 8 HB3 -0.00 0.17 0.20 -0.04 2.98 3.31 2gdyA12 TYR 8 HD2 -0.00 -0.05 -0.12 -0.04 7.15 6.93 2gdyA12 TYR 8 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.70 2gdyA12 VAL 9 H -0.05 -0.34 -0.12 -0.55 8.24 7.17 2gdyA12 VAL 9 HA -0.00 -0.21 0.31 -0.75 4.13 3.48 2gdyA12 VAL 9 HB 0.16 0.07 -0.38 -0.04 2.12 1.93 2gdyA12 VAL 9 HG13 0.09 0.04 -0.09 -0.04 0.97 0.97 2gdyA12 VAL 9 HG23 0.05 -0.04 -0.07 -0.04 0.95 0.85 2gdyA12 ALA 10 H 0.03 0.02 -0.02 -0.55 8.40 7.88 2gdyA12 ALA 10 HA 0.04 0.35 0.83 -0.75 4.34 4.81 2gdyA12 ALA 10 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 2gdyA12 PRO 11 HA 0.04 -0.05 0.33 -0.51 4.44 4.25 2gdyA12 PRO 11 HB2 0.03 0.12 -0.18 -0.04 2.28 2.20 2gdyA12 PRO 11 HB3 0.03 -0.12 -0.01 -0.04 2.02 1.87 2gdyA12 PRO 11 HG2 0.03 0.10 -0.01 -0.04 2.03 2.10 2gdyA12 PRO 11 HG3 0.04 0.03 -0.06 -0.04 2.03 2.00 2gdyA12 PRO 11 HD2 0.03 0.14 0.12 -0.04 3.68 3.93 2gdyA12 PRO 11 HD3 0.05 0.35 -0.14 -0.04 3.65 3.87 2gdyA12 THR 12 H 0.03 -0.16 -0.03 -0.55 8.28 7.58 2gdyA12 THR 12 HA 0.03 0.34 0.90 -0.75 4.39 4.91 2gdyA12 THR 12 HB 0.05 -0.24 0.11 -0.04 4.32 4.20 2gdyA12 THR 12 HG23 0.04 0.04 -0.03 -0.04 1.22 1.23 2gdyA12 ASN 13 H 0.04 -0.20 0.07 -0.55 8.53 7.89 2gdyA12 ASN 13 HA 0.02 0.39 0.89 -0.75 4.76 5.30 2gdyA12 ASN 13 HB2 0.08 -0.28 0.22 -0.04 2.88 2.86 2gdyA12 ASN 13 HB3 0.04 0.10 0.09 -0.04 2.79 2.98 2gdyA12 ASN 13 HD21 0.06 -0.18 -0.07 -0.04 7.03 6.79 2gdyA12 ASN 13 HD22 -0.00 0.12 -0.10 -0.04 7.74 7.71 2gdyA12 ALA 14 H 0.04 -0.09 0.21 -0.55 8.40 8.01 2gdyA12 ALA 14 HA 0.00 0.28 0.83 -0.75 4.34 4.70 2gdyA12 ALA 14 HB3 0.01 0.07 0.00 -0.04 1.41 1.45 2gdyA12 VAL 15 H 0.00 0.18 0.22 -0.55 8.24 8.10 2gdyA12 VAL 15 HA -0.10 0.20 0.49 -0.75 4.13 3.97 2gdyA12 VAL 15 HB -0.22 -0.07 0.12 -0.04 2.12 1.91 2gdyA12 VAL 15 HG13 -0.35 0.03 0.01 -0.04 0.97 0.63 2gdyA12 VAL 15 HG23 -0.09 0.04 0.10 -0.04 0.95 0.96 2gdyA12 GLU 16 H -0.02 -0.08 -0.08 -0.55 8.60 7.88 2gdyA12 GLU 16 HA -0.15 0.17 0.40 -0.75 4.29 3.96 2gdyA12 GLU 16 HB2 0.02 -0.34 0.13 -0.04 2.09 1.85 2gdyA12 GLU 16 HB3 0.01 0.18 0.03 -0.04 1.99 2.17 2gdyA12 GLU 16 HG2 0.09 0.17 0.02 -0.04 2.34 2.59 2gdyA12 GLU 16 HG3 0.05 0.06 0.01 -0.04 2.34 2.42 2gdyA12 SER 17 H -0.01 -0.04 -0.36 -0.55 8.46 7.50 2gdyA12 SER 17 HA 0.02 0.08 0.34 -0.75 4.49 4.18 2gdyA12 SER 17 HB2 0.00 0.15 -0.02 -0.04 3.95 4.05 2gdyA12 SER 17 HB3 0.02 0.10 -0.00 -0.04 3.93 4.01 2gdyA12 LYS 18 H -0.03 0.50 -0.16 -0.55 8.42 8.17 2gdyA12 LYS 18 HA -0.00 0.08 0.33 -0.75 4.32 3.97 2gdyA12 LYS 18 HB2 -0.02 0.02 0.09 -0.04 1.87 1.91 2gdyA12 LYS 18 HB3 -0.06 0.03 0.17 -0.04 1.79 1.89 2gdyA12 LYS 18 HG2 -0.06 -0.00 -0.08 -0.04 1.46 1.28 2gdyA12 LYS 18 HG3 -0.02 -0.01 -0.26 -0.04 1.46 1.13 2gdyA12 LYS 18 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 2gdyA12 LYS 18 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 2gdyA12 LYS 18 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2gdyA12 LYS 18 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2gdyA12 LEU 19 H -0.12 0.42 -0.26 -0.55 8.37 7.86 2gdyA12 LEU 19 HA -0.09 0.10 0.33 -0.75 4.35 3.93 2gdyA12 LEU 19 HB2 -0.33 0.21 0.20 -0.04 1.64 1.67 2gdyA12 LEU 19 HB3 -0.80 -0.04 -0.05 -0.04 1.64 0.70 2gdyA12 LEU 19 HG -0.23 0.04 -0.02 -0.04 1.64 1.39 2gdyA12 LEU 19 HD13 -0.29 0.04 -0.01 -0.04 0.93 0.63 2gdyA12 LEU 19 HD23 -0.89 -0.01 -0.12 -0.04 0.89 -0.17 2gdyA12 ALA 20 H -0.04 0.57 -0.18 -0.55 8.40 8.20 2gdyA12 ALA 20 HA 0.52 -0.06 0.29 -0.75 4.34 4.34 2gdyA12 ALA 20 HB3 0.12 0.04 0.06 -0.04 1.41 1.59 2gdyA12 GLU 21 H 0.09 0.40 -0.42 -0.55 8.60 8.13 2gdyA12 GLU 21 HA 0.10 0.06 0.57 -0.75 4.29 4.27 2gdyA12 GLU 21 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 2gdyA12 GLU 21 HB3 0.07 -0.02 0.04 -0.04 1.99 2.03 2gdyA12 GLU 21 HG2 0.05 0.23 0.13 -0.04 2.34 2.70 2gdyA12 GLU 21 HG3 0.05 0.10 0.03 -0.04 2.34 2.48 2gdyA12 ILE 22 H 0.13 0.38 -0.15 -0.55 8.25 8.06 2gdyA12 ILE 22 HA 0.09 0.21 0.91 -0.75 4.18 4.63 2gdyA12 ILE 22 HB 0.07 -0.02 0.12 -0.04 1.89 2.02 2gdyA12 ILE 22 HG12 0.04 -0.01 -0.14 -0.04 1.49 1.34 2gdyA12 ILE 22 HG13 0.05 0.23 0.07 -0.04 1.21 1.51 2gdyA12 ILE 22 HG23 0.05 -0.01 0.08 -0.04 0.93 1.01 2gdyA12 ILE 22 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.81 2gdyA12 TRP 23 H 0.36 0.17 -0.23 -0.55 7.97 7.72 2gdyA12 TRP 23 HA 0.00 0.19 0.73 -0.75 4.62 4.79 2gdyA12 TRP 23 HB2 0.00 -0.04 0.06 -0.04 3.23 3.22 2gdyA12 TRP 23 HB3 -0.00 0.06 -0.10 -0.04 3.23 3.15 2gdyA12 TRP 23 HD1 -0.00 0.12 -0.04 -0.04 7.22 7.25 2gdyA12 TRP 23 HE1 0.00 -0.06 -0.03 -0.04 10.20 10.07 2gdyA12 TRP 23 HE3 0.02 0.03 -0.07 -0.04 7.59 7.53 2gdyA12 TRP 23 HZ2 0.02 -0.08 -0.14 -0.04 7.44 7.20 2gdyA12 TRP 23 HZ3 0.03 -0.05 -0.09 -0.04 7.13 6.98 2gdyA12 TRP 23 HH2 0.04 -0.25 0.02 -0.04 7.19 6.95 2gdyA12 GLU 24 H 0.24 0.30 0.07 -0.55 8.60 8.67 2gdyA12 GLU 24 HA -0.24 0.11 0.45 -0.75 4.29 3.86 2gdyA12 GLU 24 HB2 -0.05 0.21 -0.12 -0.04 2.09 2.10 2gdyA12 GLU 24 HB3 -0.15 -0.36 0.31 -0.04 1.99 1.76 2gdyA12 GLU 24 HG2 -0.09 0.13 0.11 -0.04 2.34 2.45 2gdyA12 GLU 24 HG3 -0.09 0.12 -0.09 -0.04 2.34 2.25 2gdyA12 ARG 25 H -0.25 0.20 0.52 -0.55 8.46 8.37 2gdyA12 ARG 25 HA -0.37 0.30 0.70 -0.75 4.34 4.21 2gdyA12 ARG 25 HB2 -0.16 -0.20 0.19 -0.04 1.90 1.69 2gdyA12 ARG 25 HB3 -0.16 -0.08 0.11 -0.04 1.80 1.63 2gdyA12 ARG 25 HG2 -0.18 0.10 0.02 -0.04 1.67 1.58 2gdyA12 ARG 25 HG3 -0.17 -0.01 -0.13 -0.04 1.67 1.32 2gdyA12 ARG 25 HD2 -0.11 0.01 -0.16 -0.04 3.22 2.92 2gdyA12 ARG 25 HD3 -0.12 -0.07 -0.04 -0.04 3.22 2.95 2gdyA12 VAL 26 H -0.32 0.76 -0.06 -0.55 8.24 8.07 2gdyA12 VAL 26 HA 0.01 0.12 0.31 -0.75 4.13 3.81 2gdyA12 VAL 26 HB -0.26 -0.04 -0.25 -0.04 2.12 1.53 2gdyA12 VAL 26 HG13 -0.02 0.07 0.09 -0.04 0.97 1.07 2gdyA12 VAL 26 HG23 0.28 0.00 0.09 -0.04 0.95 1.28 2gdyA12 LEU 27 H -0.11 -0.28 -0.49 -0.55 8.37 6.95 2gdyA12 LEU 27 HA -0.03 0.23 0.76 -0.75 4.35 4.56 2gdyA12 LEU 27 HB2 -0.05 0.03 -0.03 -0.04 1.64 1.55 2gdyA12 LEU 27 HB3 -0.05 0.11 -0.10 -0.04 1.64 1.55 2gdyA12 LEU 27 HG -0.12 -0.29 -0.02 -0.04 1.64 1.17 2gdyA12 LEU 27 HD13 -0.09 0.02 -0.05 -0.04 0.93 0.78 2gdyA12 LEU 27 HD23 -0.12 0.01 -0.04 -0.04 0.89 0.70 2gdyA12 GLY 28 H -0.09 -0.00 0.09 -0.55 8.43 7.89 2gdyA12 GLY 28 HA2 -0.04 0.32 0.90 -0.51 4.01 4.69 2gdyA12 GLY 28 HA3 -0.05 0.06 0.25 -0.51 4.01 3.76 2gdyA12 VAL 29 H -0.09 -0.16 0.04 -0.55 8.24 7.48 2gdyA12 VAL 29 HA -0.11 -0.27 0.43 -0.75 4.13 3.42 2gdyA12 VAL 29 HB -0.03 0.05 0.08 -0.04 2.12 2.18 2gdyA12 VAL 29 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 2gdyA12 VAL 29 HG23 -0.02 0.03 -0.31 -0.04 0.95 0.61 2gdyA12 SER 30 H -0.11 -0.02 -0.11 -0.55 8.46 7.67 2gdyA12 SER 30 HA -0.06 0.25 0.85 -0.75 4.49 4.78 2gdyA12 SER 30 HB2 -0.06 -0.02 0.17 -0.04 3.95 4.01 2gdyA12 SER 30 HB3 -0.04 0.10 0.01 -0.04 3.93 3.96 2gdyA12 GLY 31 H -0.11 0.07 -0.04 -0.55 8.43 7.80 2gdyA12 GLY 31 HA2 -0.14 0.21 0.60 -0.51 4.01 4.17 2gdyA12 GLY 31 HA3 -0.17 0.00 0.27 -0.51 4.01 3.61 2gdyA12 ILE 32 H -0.15 -0.03 0.04 -0.55 8.25 7.57 2gdyA12 ILE 32 HA -0.21 -0.09 0.24 -0.75 4.18 3.37 2gdyA12 ILE 32 HB -0.08 0.01 0.15 -0.04 1.89 1.92 2gdyA12 ILE 32 HG12 -0.09 -0.10 0.08 -0.04 1.49 1.33 2gdyA12 ILE 32 HG13 0.01 0.24 0.07 -0.04 1.21 1.49 2gdyA12 ILE 32 HG23 -0.10 0.04 -0.18 -0.04 0.93 0.65 2gdyA12 ILE 32 HD13 -0.07 -0.04 -0.04 -0.04 0.88 0.69 2gdyA12 GLY 33 H -0.29 0.18 0.22 -0.55 8.43 7.99 2gdyA12 GLY 33 HA2 -0.49 0.29 0.81 -0.51 4.01 4.11 2gdyA12 GLY 33 HA3 -0.27 0.03 0.44 -0.51 4.01 3.70 2gdyA12 ILE 34 H -0.20 0.27 0.20 -0.55 8.25 7.97 2gdyA12 ILE 34 HA -0.14 0.23 0.64 -0.75 4.18 4.16 2gdyA12 ILE 34 HB 0.01 0.03 0.12 -0.04 1.89 2.00 2gdyA12 ILE 34 HG12 0.03 0.11 0.02 -0.04 1.49 1.60 2gdyA12 ILE 34 HG13 -0.11 -0.14 0.14 -0.04 1.21 1.06 2gdyA12 ILE 34 HG23 0.18 -0.02 0.12 -0.04 0.93 1.17 2gdyA12 ILE 34 HD13 -0.00 0.03 0.03 -0.04 0.88 0.90 2gdyA12 LEU 35 H -0.17 0.12 -0.16 -0.55 8.37 7.62 2gdyA12 LEU 35 HA -0.04 0.14 0.64 -0.75 4.35 4.35 2gdyA12 LEU 35 HB2 0.02 0.00 0.20 -0.04 1.64 1.82 2gdyA12 LEU 35 HB3 0.01 0.11 0.10 -0.04 1.64 1.82 2gdyA12 LEU 35 HG -0.03 -0.17 -0.06 -0.04 1.64 1.34 2gdyA12 LEU 35 HD13 0.19 0.03 -0.03 -0.04 0.93 1.08 2gdyA12 LEU 35 HD23 0.03 0.05 -0.10 -0.04 0.89 0.83 2gdyA12 ASP 36 H -0.16 0.02 -0.10 -0.55 8.40 7.61 2gdyA12 ASP 36 HA -0.15 0.08 0.33 -0.75 4.63 4.12 2gdyA12 ASP 36 HB2 -0.14 0.26 -0.19 -0.04 2.71 2.60 2gdyA12 ASP 36 HB3 -0.13 -0.20 0.20 -0.04 2.70 2.53 2gdyA12 ASN 37 H -0.25 0.19 0.04 -0.55 8.53 7.97 2gdyA12 ASN 37 HA -0.84 0.31 0.62 -0.75 4.76 4.09 2gdyA12 ASN 37 HB2 -0.23 -0.08 -0.22 -0.04 2.88 2.31 2gdyA12 ASN 37 HB3 -0.20 -0.10 -0.21 -0.04 2.79 2.24 2gdyA12 ASN 37 HD21 -0.16 0.07 0.03 -0.04 7.03 6.94 2gdyA12 ASN 37 HD22 -0.64 -0.05 -0.02 -0.04 7.74 6.99 2gdyA12 PHE 38 H -0.56 0.39 -0.10 -0.55 8.34 7.52 2gdyA12 PHE 38 HA -0.55 0.11 0.34 -0.75 4.62 3.77 2gdyA12 PHE 38 HB2 -0.51 -0.20 0.20 -0.04 3.15 2.59 2gdyA12 PHE 38 HB3 -0.57 0.09 0.07 -0.04 3.06 2.61 2gdyA12 PHE 38 HD2 -0.09 -0.02 -0.09 -0.04 7.28 7.04 2gdyA12 PHE 38 HE2 -0.04 0.02 -0.07 -0.04 7.38 7.25 2gdyA12 PHE 38 HZ -0.04 0.04 -0.05 -0.04 7.32 7.24 2gdyA12 PHE 39 H 0.23 0.22 0.20 -0.55 8.34 8.44 2gdyA12 PHE 39 HA 0.07 0.22 0.90 -0.75 4.62 5.05 2gdyA12 PHE 39 HB2 0.06 -0.21 0.20 -0.04 3.15 3.17 2gdyA12 PHE 39 HB3 0.04 -0.12 0.06 -0.04 3.06 3.00 2gdyA12 PHE 39 HD2 0.06 -0.02 -0.13 -0.04 7.28 7.15 2gdyA12 PHE 39 HE2 0.03 0.04 -0.05 -0.04 7.38 7.36 2gdyA12 PHE 39 HZ 0.04 0.03 -0.01 -0.04 7.32 7.34 2gdyA12 GLN 40 H 0.04 0.58 -0.18 -0.55 8.47 8.36 2gdyA12 GLN 40 HA -0.18 0.10 0.60 -0.75 4.36 4.13 2gdyA12 GLN 40 HB2 0.43 0.01 0.11 -0.04 2.15 2.65 2gdyA12 GLN 40 HB3 0.21 0.02 -0.13 -0.04 2.02 2.09 2gdyA12 GLN 40 HG2 0.42 -0.07 -0.12 -0.04 2.40 2.59 2gdyA12 GLN 40 HG3 0.08 0.20 0.09 -0.04 2.39 2.72 2gdyA12 GLN 40 HE21 0.68 -0.02 -0.06 -0.04 6.97 7.53 2gdyA12 GLN 40 HE22 0.20 0.04 -0.00 -0.04 7.69 7.89 2gdyA12 ILE 41 H -0.09 0.07 -0.02 -0.55 8.25 7.66 2gdyA12 ILE 41 HA -0.12 0.26 0.83 -0.75 4.18 4.40 2gdyA12 ILE 41 HB -0.04 -0.08 -0.13 -0.04 1.89 1.60 2gdyA12 ILE 41 HG12 0.32 -0.03 0.00 -0.04 1.49 1.74 2gdyA12 ILE 41 HG13 -0.19 0.15 0.20 -0.04 1.21 1.33 2gdyA12 ILE 41 HG23 0.16 0.01 -0.10 -0.04 0.93 0.96 2gdyA12 ILE 41 HD13 -0.10 -0.00 0.05 -0.04 0.88 0.79 2gdyA12 GLY 42 H -0.21 -0.03 -0.09 -0.55 8.43 7.56 2gdyA12 GLY 42 HA2 0.02 0.12 0.67 -0.51 4.01 4.32 2gdyA12 GLY 42 HA3 0.34 0.18 0.27 -0.51 4.01 4.29 2gdyA12 GLY 43 H 0.12 0.33 0.10 -0.55 8.43 8.42 2gdyA12 GLY 43 HA2 0.13 -0.58 0.51 -0.51 4.01 3.56 2gdyA12 GLY 43 HA3 0.04 0.53 0.79 -0.51 4.01 4.87 2gdyA12 HIS 44 H -0.10 0.50 0.29 -0.55 8.41 8.54 2gdyA12 HIS 44 HA -0.00 0.16 0.36 -0.75 4.63 4.40 2gdyA12 HIS 44 HB2 -0.01 0.13 0.12 -0.04 3.26 3.46 2gdyA12 HIS 44 HB3 -0.01 0.08 -0.02 -0.04 3.20 3.22 2gdyA12 HIS 44 HD2 0.01 0.05 -0.00 -0.04 6.97 6.98 2gdyA12 HIS 44 HE1 -0.15 0.09 -0.47 -0.04 7.75 7.18 2gdyA12 SER 45 H 0.12 0.52 0.32 -0.55 8.46 8.88 2gdyA12 SER 45 HA 0.03 0.23 0.57 -0.75 4.49 4.57 2gdyA12 SER 45 HB2 0.02 0.08 0.07 -0.04 3.95 4.08 2gdyA12 SER 45 HB3 0.03 0.07 0.10 -0.04 3.93 4.09 2gdyA12 LEU 46 H 0.04 0.13 0.11 -0.55 8.37 8.10 2gdyA12 LEU 46 HA 0.01 0.24 0.51 -0.75 4.35 4.37 2gdyA12 LEU 46 HB2 0.03 0.09 0.05 -0.04 1.64 1.77 2gdyA12 LEU 46 HB3 0.02 0.05 0.06 -0.04 1.64 1.73 2gdyA12 LEU 46 HG 0.06 -0.25 -0.30 -0.04 1.64 1.11 2gdyA12 LEU 46 HD13 0.04 0.03 -0.17 -0.04 0.93 0.78 2gdyA12 LEU 46 HD23 0.04 0.01 0.04 -0.04 0.89 0.93 2gdyA12 LYS 47 H 0.03 -0.05 -0.77 -0.55 8.42 7.08 2gdyA12 LYS 47 HA -0.02 0.04 0.14 -0.75 4.32 3.74 2gdyA12 LYS 47 HB2 -0.12 0.20 0.04 -0.04 1.87 1.94 2gdyA12 LYS 47 HB3 -0.29 -0.22 0.00 -0.04 1.79 1.25 2gdyA12 LYS 47 HG2 -0.04 0.11 -0.71 -0.04 1.46 0.78 2gdyA12 LYS 47 HG3 -0.10 0.08 -0.24 -0.04 1.46 1.16 2gdyA12 LYS 47 HD2 -0.17 -0.14 -0.24 -0.04 1.69 1.09 2gdyA12 LYS 47 HD3 -0.09 -0.13 -0.12 -0.04 1.68 1.30 2gdyA12 LYS 47 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 2gdyA12 LYS 47 HE3 -0.03 0.23 -0.05 -0.04 2.99 3.09 2gdyA12 ALA 48 H 0.15 -0.36 0.06 -0.55 8.40 7.71 2gdyA12 ALA 48 HA 0.33 0.02 0.43 -0.75 4.34 4.36 2gdyA12 ALA 48 HB3 0.11 0.11 -0.24 -0.04 1.41 1.35 2gdyA12 MET 49 H 0.15 -0.20 0.20 -0.55 8.47 8.07 2gdyA12 MET 49 HA 0.11 0.23 0.47 -0.75 4.52 4.58 2gdyA12 MET 49 HB2 0.17 -0.29 0.30 -0.04 2.15 2.29 2gdyA12 MET 49 HB3 0.16 0.19 0.11 -0.04 2.03 2.46 2gdyA12 MET 49 HG2 0.09 -0.06 0.13 -0.04 2.63 2.75 2gdyA12 MET 49 HG3 0.12 0.28 0.30 -0.04 2.56 3.23 2gdyA12 MET 49 HE3 0.06 0.01 0.05 -0.04 2.10 2.18 2gdyA12 ALA 50 H 0.25 0.01 -0.22 -0.55 8.40 7.89 2gdyA12 ALA 50 HA 0.30 0.20 0.54 -0.75 4.34 4.62 2gdyA12 ALA 50 HB3 0.30 0.02 0.01 -0.04 1.41 1.70 2gdyA12 VAL 51 H 0.07 0.03 -0.40 -0.55 8.24 7.39 2gdyA12 VAL 51 HA -0.08 -0.01 0.44 -0.75 4.13 3.73 2gdyA12 VAL 51 HB 0.00 0.25 0.12 -0.04 2.12 2.44 2gdyA12 VAL 51 HG13 -0.05 0.02 0.02 -0.04 0.97 0.91 2gdyA12 VAL 51 HG23 -0.29 -0.03 0.01 -0.04 0.95 0.60 2gdyA12 ALA 52 H 0.05 0.22 -0.54 -0.55 8.40 7.58 2gdyA12 ALA 52 HA -0.05 0.15 0.81 -0.75 4.34 4.49 2gdyA12 ALA 52 HB3 -0.08 0.04 0.03 -0.04 1.41 1.37 2gdyA12 ALA 53 H 0.06 -0.00 -0.23 -0.55 8.40 7.68 2gdyA12 ALA 53 HA 0.08 0.20 0.68 -0.75 4.34 4.54 2gdyA12 ALA 53 HB3 0.11 0.02 0.14 -0.04 1.41 1.65 2gdyA12 GLN 54 H -0.12 0.32 0.13 -0.55 8.47 8.26 2gdyA12 GLN 54 HA -0.19 0.31 0.92 -0.75 4.36 4.64 2gdyA12 GLN 54 HB2 -0.40 -0.02 -0.01 -0.04 2.15 1.67 2gdyA12 GLN 54 HB3 -0.45 0.07 -0.10 -0.04 2.02 1.50 2gdyA12 GLN 54 HG2 -0.17 -0.03 0.10 -0.04 2.40 2.26 2gdyA12 GLN 54 HG3 -0.22 -0.04 -0.08 -0.04 2.39 2.01 2gdyA12 GLN 54 HE21 -0.29 -0.04 -0.05 -0.04 6.97 6.55 2gdyA12 GLN 54 HE22 -0.56 0.05 -0.04 -0.04 7.69 7.09 2gdyA12 VAL 55 H -0.06 0.23 0.11 -0.55 8.24 7.97 2gdyA12 VAL 55 HA 0.07 -0.01 0.55 -0.75 4.13 3.98 2gdyA12 VAL 55 HB -0.01 0.42 0.26 -0.04 2.12 2.76 2gdyA12 VAL 55 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.89 2gdyA12 VAL 55 HG23 -0.04 -0.07 0.03 -0.04 0.95 0.83 2gdyA12 HIS 56 H 0.08 0.06 -0.32 -0.55 8.41 7.69 2gdyA12 HIS 56 HA -0.01 0.09 0.29 -0.75 4.63 4.25 2gdyA12 HIS 56 HB2 -0.01 -0.05 0.10 -0.04 3.26 3.27 2gdyA12 HIS 56 HB3 -0.03 -0.02 -0.11 -0.04 3.20 3.00 2gdyA12 HIS 56 HD2 0.00 -0.01 0.04 -0.04 6.97 6.95 2gdyA12 HIS 56 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2gdyA12 ARG 57 H -0.03 0.08 -0.35 -0.55 8.46 7.60 2gdyA12 ARG 57 HA -0.09 0.24 0.88 -0.75 4.34 4.61 2gdyA12 ARG 57 HB2 -0.14 0.02 0.14 -0.04 1.90 1.87 2gdyA12 ARG 57 HB3 -0.34 0.07 -0.13 -0.04 1.80 1.35 2gdyA12 ARG 57 HG2 -0.22 -0.07 -0.12 -0.04 1.67 1.21 2gdyA12 ARG 57 HG3 -0.12 0.03 -0.15 -0.04 1.67 1.39 2gdyA12 ARG 57 HD2 -0.26 0.01 -0.05 -0.04 3.22 2.88 2gdyA12 ARG 57 HD3 -0.16 0.03 -0.05 -0.04 3.22 3.00 2gdyA12 GLU 58 H -0.05 0.06 -0.10 -0.55 8.60 7.96 2gdyA12 GLU 58 HA -0.07 0.26 1.00 -0.75 4.29 4.73 2gdyA12 GLU 58 HB2 -0.20 0.13 0.14 -0.04 2.09 2.12 2gdyA12 GLU 58 HB3 -0.40 -0.09 0.02 -0.04 1.99 1.49 2gdyA12 GLU 58 HG2 -0.20 -0.04 0.03 -0.04 2.34 2.09 2gdyA12 GLU 58 HG3 -0.14 -0.01 0.11 -0.04 2.34 2.26 2gdyA12 TYR 59 H 0.05 0.13 0.27 -0.55 8.29 8.19 2gdyA12 TYR 59 HA -0.04 0.24 1.02 -0.75 4.56 5.03 2gdyA12 TYR 59 HB2 -0.06 -0.08 0.05 -0.04 3.06 2.94 2gdyA12 TYR 59 HB3 -0.05 0.09 0.04 -0.04 2.98 3.02 2gdyA12 TYR 59 HD2 -0.06 0.06 0.05 -0.04 7.15 7.16 2gdyA12 TYR 59 HE2 -0.05 -0.02 0.01 -0.04 6.85 6.76 2gdyA12 GLN 60 H 0.08 0.59 0.21 -0.55 8.47 8.80 2gdyA12 GLN 60 HA 0.03 0.06 0.33 -0.75 4.36 4.03 2gdyA12 GLN 60 HB2 0.05 0.30 0.01 -0.04 2.15 2.47 2gdyA12 GLN 60 HB3 0.04 0.06 -0.12 -0.04 2.02 1.96 2gdyA12 GLN 60 HG2 0.04 -0.09 -0.11 -0.04 2.40 2.20 2gdyA12 GLN 60 HG3 0.04 0.03 -0.02 -0.04 2.39 2.40 2gdyA12 GLN 60 HE21 0.02 0.05 0.05 -0.04 6.97 7.04 2gdyA12 GLN 60 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2gdyA12 VAL 61 H 0.05 -0.07 -0.73 -0.55 8.24 6.94 2gdyA12 VAL 61 HA 0.01 0.11 0.40 -0.75 4.13 3.90 2gdyA12 VAL 61 HB 0.04 0.03 -0.21 -0.04 2.12 1.94 2gdyA12 VAL 61 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 2gdyA12 VAL 61 HG23 0.00 -0.03 -0.31 -0.04 0.95 0.57 2gdyA12 GLU 62 H 0.04 0.19 -0.50 -0.55 8.60 7.78 2gdyA12 GLU 62 HA -0.01 0.21 0.89 -0.75 4.29 4.63 2gdyA12 GLU 62 HB2 0.01 -0.02 -0.09 -0.04 2.09 1.95 2gdyA12 GLU 62 HB3 -0.03 -0.12 0.20 -0.04 1.99 2.00 2gdyA12 GLU 62 HG2 -0.05 -0.05 -0.02 -0.04 2.34 2.17 2gdyA12 GLU 62 HG3 -0.04 0.04 -0.13 -0.04 2.34 2.17 2gdyA12 LEU 63 H -0.09 0.14 0.21 -0.55 8.37 8.08 2gdyA12 LEU 63 HA -0.05 0.21 0.73 -0.75 4.35 4.49 2gdyA12 LEU 63 HB2 -0.10 0.05 -0.08 -0.04 1.64 1.47 2gdyA12 LEU 63 HB3 -0.07 0.10 -0.09 -0.04 1.64 1.54 2gdyA12 LEU 63 HG -0.19 -0.10 0.06 -0.04 1.64 1.38 2gdyA12 LEU 63 HD13 -0.24 -0.01 -0.12 -0.04 0.93 0.52 2gdyA12 LEU 63 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.68 2gdyA12 PRO 64 HA -0.03 -0.08 0.49 -0.51 4.44 4.31 2gdyA12 PRO 64 HB2 -0.06 -0.04 -0.08 -0.04 2.28 2.06 2gdyA12 PRO 64 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 2gdyA12 PRO 64 HG2 -0.03 0.05 0.09 -0.04 2.03 2.10 2gdyA12 PRO 64 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 2gdyA12 PRO 64 HD2 -0.05 0.15 0.18 -0.04 3.68 3.92 2gdyA12 PRO 64 HD3 -0.03 0.22 0.07 -0.04 3.65 3.87 2gdyA12 LEU 65 H -0.05 0.05 0.14 -0.55 8.37 7.97 2gdyA12 LEU 65 HA -0.08 0.20 0.46 -0.75 4.35 4.17 2gdyA12 LEU 65 HB2 -0.13 0.05 0.02 -0.04 1.64 1.54 2gdyA12 LEU 65 HB3 -0.01 -0.08 0.14 -0.04 1.64 1.65 2gdyA12 LEU 65 HG 0.04 0.23 -0.58 -0.04 1.64 1.29 2gdyA12 LEU 65 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2gdyA12 LEU 65 HD23 0.12 -0.04 -0.03 -0.04 0.89 0.90 2gdyA12 LYS 66 H -0.03 -0.04 -0.02 -0.55 8.42 7.77 2gdyA12 LYS 66 HA -0.18 -0.07 0.17 -0.75 4.32 3.49 2gdyA12 LYS 66 HB2 0.10 0.34 0.05 -0.04 1.87 2.33 2gdyA12 LYS 66 HB3 0.03 -0.18 0.14 -0.04 1.79 1.74 2gdyA12 LYS 66 HG2 -0.45 -0.08 -0.12 -0.04 1.46 0.77 2gdyA12 LYS 66 HG3 -0.09 0.08 -0.63 -0.04 1.46 0.77 2gdyA12 LYS 66 HD2 0.31 -0.01 -0.07 -0.04 1.69 1.88 2gdyA12 LYS 66 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 2gdyA12 LYS 66 HE2 -0.02 -0.03 -0.13 -0.04 2.99 2.77 2gdyA12 LYS 66 HE3 0.04 0.11 -0.10 -0.04 2.99 2.99 2gdyA12 VAL 67 H 0.38 0.14 0.17 -0.55 8.24 8.38 2gdyA12 VAL 67 HA 0.25 0.09 0.33 -0.75 4.13 4.04 2gdyA12 VAL 67 HB 0.13 0.10 0.10 -0.04 2.12 2.41 2gdyA12 VAL 67 HG13 0.12 -0.03 -0.03 -0.04 0.97 1.00 2gdyA12 VAL 67 HG23 0.10 0.01 -0.19 -0.04 0.95 0.83 2gdyA12 LEU 68 H 0.50 -0.06 -0.42 -0.55 8.37 7.85 2gdyA12 LEU 68 HA 0.20 0.03 0.28 -0.75 4.35 4.10 2gdyA12 LEU 68 HB2 0.22 -0.09 0.08 -0.04 1.64 1.81 2gdyA12 LEU 68 HB3 0.18 0.25 0.12 -0.04 1.64 2.14 2gdyA12 LEU 68 HG 0.17 -0.00 -0.48 -0.04 1.64 1.29 2gdyA12 LEU 68 HD13 0.20 -0.03 -0.06 -0.04 0.93 0.99 2gdyA12 LEU 68 HD23 0.12 0.04 -0.15 -0.04 0.89 0.85 2gdyA12 PHE 69 H 0.15 0.02 -0.01 -0.55 8.34 7.95 2gdyA12 PHE 69 HA 0.01 0.46 0.45 -0.75 4.62 4.79 2gdyA12 PHE 69 HB2 0.04 -0.23 -0.25 -0.04 3.15 2.67 2gdyA12 PHE 69 HB3 0.08 0.08 -0.43 -0.04 3.06 2.75 2gdyA12 PHE 69 HD2 0.02 -0.15 -0.24 -0.04 7.28 6.88 2gdyA12 PHE 69 HE2 0.04 0.08 0.04 -0.04 7.38 7.50 2gdyA12 PHE 69 HZ -0.04 0.13 -0.00 -0.04 7.32 7.37 2gdyA12 ALA 70 H -1.20 0.02 0.04 -0.55 8.40 6.72 2gdyA12 ALA 70 HA -0.44 0.16 0.53 -0.75 4.34 3.83 2gdyA12 ALA 70 HB3 -1.21 0.05 0.12 -0.04 1.41 0.34 2gdyA12 GLN 71 H -0.18 0.38 -0.08 -0.55 8.47 8.05 2gdyA12 GLN 71 HA -0.11 0.20 0.52 -0.75 4.36 4.22 2gdyA12 GLN 71 HB2 -0.07 -0.14 0.14 -0.04 2.15 2.04 2gdyA12 GLN 71 HB3 -0.12 0.07 -0.28 -0.04 2.02 1.65 2gdyA12 GLN 71 HG2 0.07 0.37 -0.01 -0.04 2.40 2.79 2gdyA12 GLN 71 HG3 0.08 -0.11 -0.05 -0.04 2.39 2.27 2gdyA12 GLN 71 HE21 -0.05 0.27 -0.09 -0.04 6.97 7.06 2gdyA12 GLN 71 HE22 -0.02 0.11 -0.28 -0.04 7.69 7.46 2gdyA12 PRO 72 HA 0.08 0.16 0.82 -0.51 4.44 4.98 2gdyA12 PRO 72 HB2 0.04 0.07 0.24 -0.04 2.28 2.59 2gdyA12 PRO 72 HB3 0.04 0.11 0.15 -0.04 2.02 2.27 2gdyA12 PRO 72 HG2 -0.01 0.06 0.03 -0.04 2.03 2.07 2gdyA12 PRO 72 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 2gdyA12 PRO 72 HD2 -0.04 -0.00 0.04 -0.04 3.68 3.63 2gdyA12 PRO 72 HD3 -0.06 0.14 0.13 -0.04 3.65 3.82 2gdyA12 THR 73 H 0.12 0.39 -0.36 -0.55 8.28 7.88 2gdyA12 THR 73 HA 0.48 -0.11 0.30 -0.75 4.39 4.30 2gdyA12 THR 73 HB 0.11 0.19 0.31 -0.04 4.32 4.88 2gdyA12 THR 73 HG23 0.24 -0.07 0.01 -0.04 1.22 1.35 2gdyA12 ILE 74 H -0.10 -0.10 -0.07 -0.55 8.25 7.43 2gdyA12 ILE 74 HA -0.16 0.31 0.67 -0.75 4.18 4.24 2gdyA12 ILE 74 HB -0.14 -0.44 0.26 -0.04 1.89 1.52 2gdyA12 ILE 74 HG12 -0.04 0.22 -0.16 -0.04 1.49 1.46 2gdyA12 ILE 74 HG13 -0.04 -0.16 -0.68 -0.04 1.21 0.29 2gdyA12 ILE 74 HG23 -0.10 0.05 0.03 -0.04 0.93 0.86 2gdyA12 ILE 74 HD13 -0.05 0.01 -0.02 -0.04 0.88 0.78 2gdyA12 LYS 75 H -0.22 0.13 0.20 -0.55 8.42 7.98 2gdyA12 LYS 75 HA -0.52 0.16 0.55 -0.75 4.32 3.75 2gdyA12 LYS 75 HB2 -0.14 -0.02 0.20 -0.04 1.87 1.87 2gdyA12 LYS 75 HB3 -0.26 0.19 -0.02 -0.04 1.79 1.66 2gdyA12 LYS 75 HG2 -0.13 -0.08 -0.04 -0.04 1.46 1.17 2gdyA12 LYS 75 HG3 -0.09 0.04 -0.04 -0.04 1.46 1.33 2gdyA12 LYS 75 HD2 -0.14 0.05 -0.17 -0.04 1.69 1.39 2gdyA12 LYS 75 HD3 -0.09 0.03 -0.07 -0.04 1.68 1.52 2gdyA12 LYS 75 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 2gdyA12 LYS 75 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2gdyA12 ALA 76 H -0.16 0.03 0.18 -0.55 8.40 7.91 2gdyA12 ALA 76 HA -0.05 0.16 0.28 -0.75 4.34 3.98 2gdyA12 ALA 76 HB3 -0.11 0.07 0.20 -0.04 1.41 1.53 2gdyA12 LEU 77 H -0.04 0.05 -0.21 -0.55 8.37 7.62 2gdyA12 LEU 77 HA 0.06 -0.03 0.33 -0.75 4.35 3.96 2gdyA12 LEU 77 HB2 0.16 0.23 -0.21 -0.04 1.64 1.77 2gdyA12 LEU 77 HB3 0.13 -0.20 -0.32 -0.04 1.64 1.22 2gdyA12 LEU 77 HG 0.06 -0.17 -0.07 -0.04 1.64 1.42 2gdyA12 LEU 77 HD13 0.10 0.00 -0.07 -0.04 0.93 0.92 2gdyA12 LEU 77 HD23 0.34 0.09 -0.05 -0.04 0.89 1.24 2gdyA12 ALA 78 H 0.03 0.13 -0.33 -0.55 8.40 7.68 2gdyA12 ALA 78 HA 0.08 0.11 0.45 -0.75 4.34 4.23 2gdyA12 ALA 78 HB3 0.04 0.05 0.09 -0.04 1.41 1.54 2gdyA12 GLN 79 H 0.01 0.45 0.04 -0.55 8.47 8.43 2gdyA12 GLN 79 HA 0.02 0.09 0.22 -0.75 4.36 3.93 2gdyA12 GLN 79 HB2 -0.01 0.08 0.11 -0.04 2.15 2.29 2gdyA12 GLN 79 HB3 0.02 0.01 -0.03 -0.04 2.02 1.98 2gdyA12 GLN 79 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.35 2gdyA12 GLN 79 HG3 0.01 0.03 0.08 -0.04 2.39 2.46 2gdyA12 GLN 79 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 2gdyA12 GLN 79 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.62 2gdyA12 TYR 80 H 0.14 0.17 -0.74 -0.55 8.29 7.31 2gdyA12 TYR 80 HA 0.01 0.18 0.79 -0.75 4.56 4.78 2gdyA12 TYR 80 HB2 -0.03 0.03 0.11 -0.04 3.06 3.12 2gdyA12 TYR 80 HB3 0.02 -0.01 0.20 -0.04 2.98 3.16 2gdyA12 TYR 80 HD2 0.13 -0.03 0.02 -0.04 7.15 7.23 2gdyA12 TYR 80 HE2 0.22 -0.00 -0.02 -0.04 6.85 7.01 2gdyA12 VAL 81 H 0.19 0.39 0.11 -0.55 8.24 8.38 2gdyA12 VAL 81 HA -0.14 0.07 0.38 -0.75 4.13 3.68 2gdyA12 VAL 81 HB 0.12 0.10 0.25 -0.04 2.12 2.54 2gdyA12 VAL 81 HG13 0.03 0.03 -0.03 -0.04 0.97 0.97 2gdyA12 VAL 81 HG23 0.34 -0.05 0.15 -0.04 0.95 1.35 2gdyA12 ALA 82 H 0.02 0.64 -0.03 -0.55 8.40 8.49 2gdyA12 ALA 82 HA -0.01 0.04 0.36 -0.75 4.34 3.97 2gdyA12 ALA 82 HB3 0.01 0.07 0.03 -0.04 1.41 1.47 2gdyA12 THR 83 H -0.06 0.13 -0.73 -0.55 8.28 7.07 2gdyA12 THR 83 HA -0.04 0.15 0.73 -0.75 4.39 4.48 2gdyA12 THR 83 HB -0.08 0.09 0.13 -0.04 4.32 4.41 2gdyA12 THR 83 HG23 -0.03 -0.02 0.02 -0.04 1.22 1.15 2gdyA12 ARG 84 H -0.18 0.31 0.02 -0.55 8.46 8.06 2gdyA12 ARG 84 HA -0.11 0.10 0.51 -0.75 4.34 4.08 2gdyA12 ARG 84 HB2 -0.32 -0.04 0.09 -0.04 1.90 1.58 2gdyA12 ARG 84 HB3 -0.18 -0.02 0.05 -0.04 1.80 1.61 2gdyA12 ARG 84 HG2 -0.64 0.22 0.09 -0.04 1.67 1.30 2gdyA12 ARG 84 HG3 -0.53 -0.08 0.01 -0.04 1.67 1.03 2gdyA12 ARG 84 HD2 -0.10 -0.02 0.00 -0.04 3.22 3.06 2gdyA12 ARG 84 HD3 -0.13 0.08 -0.18 -0.04 3.22 2.95 2gdyA12 SER 85 H -0.08 0.50 -0.11 -0.55 8.46 8.21 2gdyA12 SER 85 HA -0.04 0.21 0.72 -0.75 4.49 4.62 2gdyA12 SER 85 HB2 -0.03 0.05 0.07 -0.04 3.95 3.99 2gdyA12 SER 85 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.87