============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 11 1.000 43.481 -18.141 2.748 -99.200 -91.000 HIS 24 0.900 39.330 -7.664 -5.115 -99.200 -91.000 PHE 31 1.000 17.597 -9.795 -11.407 -99.200 -91.000 TYR 33 0.840 26.052 -8.318 -6.349 -99.200 -91.000 TRP 35 1.040 28.732 -13.823 -2.034 -99.200 -91.000 TRP6 35 1.020 30.989 -14.479 -2.259 -99.200 -91.000 TYR 36 0.840 25.545 -20.156 -5.469 -99.200 -91.000 TYR 50 0.840 21.881 -7.173 -2.706 -99.200 -91.000 TYR 70 0.840 28.314 -5.123 3.759 -99.200 -91.000 PHE 87 1.000 38.283 -24.011 -1.898 -99.200 -91.000 TYR 88 0.840 32.518 -19.401 2.335 -99.200 -91.000 PHE 106 1.000 35.764 -17.860 5.329 -99.200 -91.000 HIS 107 0.900 42.794 -21.982 8.299 -99.200 -91.000 TYR 109 0.840 43.360 -17.569 13.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gk2A1 GLY -1 HA2 0.03 -0.03 0.16 -0.51 4.01 3.66 2gk2A1 GLY -1 HA3 0.02 -0.05 0.16 -0.51 4.01 3.64 2gk2A1 ALA 0 H 0.03 0.05 0.04 -0.55 8.40 7.98 2gk2A1 ALA 0 HA 0.02 0.02 0.56 -0.75 4.34 4.19 2gk2A1 ALA 0 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 2gk2A1 GLN 1 H 0.02 0.03 0.13 -0.55 8.47 8.11 2gk2A1 GLN 1 HA 0.03 0.02 0.44 -0.75 4.36 4.09 2gk2A1 GLN 1 HB2 0.02 -0.02 0.14 -0.04 2.15 2.24 2gk2A1 GLN 1 HB3 0.03 -0.08 0.09 -0.04 2.02 2.02 2gk2A1 GLN 1 HG2 0.04 0.22 -0.34 -0.04 2.40 2.28 2gk2A1 GLN 1 HG3 0.03 -0.02 0.08 -0.04 2.39 2.44 2gk2A1 GLN 1 HE21 0.03 -0.05 0.02 -0.04 6.97 6.93 2gk2A1 GLN 1 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2gk2A1 LEU 2 H 0.03 0.04 0.19 -0.55 8.37 8.09 2gk2A1 LEU 2 HA 0.06 0.33 0.62 -0.75 4.35 4.61 2gk2A1 LEU 2 HB2 0.03 0.05 0.10 -0.04 1.64 1.79 2gk2A1 LEU 2 HB3 0.03 -0.05 0.03 -0.04 1.64 1.60 2gk2A1 LEU 2 HG 0.02 -0.03 -0.44 -0.04 1.64 1.14 2gk2A1 LEU 2 HD13 0.02 0.06 -0.18 -0.04 0.93 0.79 2gk2A1 LEU 2 HD23 -0.02 -0.04 -0.38 -0.04 0.89 0.41 2gk2A1 THR 3 H 0.11 0.64 0.29 -0.55 8.28 8.77 2gk2A1 THR 3 HA 0.11 0.08 0.76 -0.75 4.39 4.59 2gk2A1 THR 3 HB 0.14 0.07 -0.05 -0.04 4.32 4.44 2gk2A1 THR 3 HG23 0.25 -0.02 -0.20 -0.04 1.22 1.21 2gk2A1 THR 4 H 0.18 0.23 0.09 -0.55 8.28 8.23 2gk2A1 THR 4 HA 0.19 0.42 1.01 -0.75 4.39 5.26 2gk2A1 THR 4 HB 0.34 -0.14 -0.33 -0.04 4.32 4.15 2gk2A1 THR 4 HG23 0.66 -0.02 -0.18 -0.04 1.22 1.63 2gk2A1 GLU 5 H 0.15 0.62 0.16 -0.55 8.60 8.99 2gk2A1 GLU 5 HA 0.21 0.11 0.86 -0.75 4.29 4.72 2gk2A1 GLU 5 HB2 0.37 0.02 -0.19 -0.04 2.09 2.25 2gk2A1 GLU 5 HB3 0.30 -0.06 0.02 -0.04 1.99 2.20 2gk2A1 GLU 5 HG2 0.15 0.17 -0.21 -0.04 2.34 2.42 2gk2A1 GLU 5 HG3 0.15 -0.01 0.06 -0.04 2.34 2.50 2gk2A1 SER 6 H 0.22 0.16 0.18 -0.55 8.46 8.48 2gk2A1 SER 6 HA -0.01 0.12 0.74 -0.75 4.49 4.58 2gk2A1 SER 6 HB2 -0.02 0.04 -0.10 -0.04 3.95 3.83 2gk2A1 SER 6 HB3 0.20 -0.08 -0.10 -0.04 3.93 3.91 2gk2A1 MET 7 H -0.13 0.54 0.15 -0.55 8.47 8.48 2gk2A1 MET 7 HA 0.01 0.01 0.84 -0.75 4.52 4.63 2gk2A1 MET 7 HB2 -0.01 0.01 -0.13 -0.04 2.15 1.98 2gk2A1 MET 7 HB3 -0.08 -0.00 0.23 -0.04 2.03 2.13 2gk2A1 MET 7 HG2 -0.03 -0.02 -0.01 -0.04 2.63 2.54 2gk2A1 MET 7 HG3 -0.05 -0.00 -0.08 -0.04 2.56 2.39 2gk2A1 MET 7 HE3 0.05 0.04 -0.00 -0.04 2.10 2.15 2gk2A1 PRO 8 HA 0.04 0.07 0.37 -0.51 4.44 4.41 2gk2A1 PRO 8 HB2 0.09 0.06 -0.04 -0.04 2.28 2.35 2gk2A1 PRO 8 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 2gk2A1 PRO 8 HG2 -0.03 0.02 -0.19 -0.04 2.03 1.79 2gk2A1 PRO 8 HG3 -0.02 -0.00 0.12 -0.04 2.03 2.09 2gk2A1 PRO 8 HD2 -0.18 0.14 0.48 -0.04 3.68 4.07 2gk2A1 PRO 8 HD3 -0.10 0.11 0.24 -0.04 3.65 3.86 2gk2A1 PHE 9 H 0.23 0.13 0.10 -0.55 8.34 8.25 2gk2A1 PHE 9 HA 0.11 0.11 0.51 -0.75 4.62 4.61 2gk2A1 PHE 9 HB2 0.06 0.06 0.18 -0.04 3.15 3.42 2gk2A1 PHE 9 HB3 0.07 -0.06 0.13 -0.04 3.06 3.16 2gk2A1 PHE 9 HD2 0.09 0.02 -0.04 -0.04 7.28 7.31 2gk2A1 PHE 9 HE2 0.02 -0.00 -0.08 -0.04 7.38 7.28 2gk2A1 PHE 9 HZ -0.02 0.01 -0.10 -0.04 7.32 7.17 2gk2A1 ASN 10 H 0.27 0.07 -0.07 -0.55 8.53 8.25 2gk2A1 ASN 10 HA 0.24 0.43 0.96 -0.75 4.76 5.63 2gk2A1 ASN 10 HB2 0.24 -0.05 0.12 -0.04 2.88 3.15 2gk2A1 ASN 10 HB3 0.37 0.00 -0.06 -0.04 2.79 3.06 2gk2A1 ASN 10 HD21 0.32 0.03 -0.06 -0.04 7.03 7.28 2gk2A1 ASN 10 HD22 0.24 -0.03 0.00 -0.04 7.74 7.91 2gk2A1 VAL 11 H 0.05 0.70 0.19 -0.55 8.24 8.63 2gk2A1 VAL 11 HA -0.06 0.14 0.77 -0.75 4.13 4.24 2gk2A1 VAL 11 HB -0.17 -0.10 -0.27 -0.04 2.12 1.54 2gk2A1 VAL 11 HG13 -0.22 0.03 -0.33 -0.04 0.97 0.40 2gk2A1 VAL 11 HG23 -0.27 0.07 -0.33 -0.04 0.95 0.38 2gk2A1 ALA 12 H -0.29 0.18 0.11 -0.55 8.40 7.85 2gk2A1 ALA 12 HA -1.41 -0.08 0.50 -0.75 4.34 2.60 2gk2A1 ALA 12 HB3 -0.25 0.04 0.08 -0.04 1.41 1.24 2gk2A1 GLU 13 H -0.36 -0.02 0.14 -0.55 8.60 7.82 2gk2A1 GLU 13 HA -0.15 0.11 0.37 -0.75 4.29 3.87 2gk2A1 GLU 13 HB2 -0.12 -0.05 0.07 -0.04 2.09 1.95 2gk2A1 GLU 13 HB3 -0.10 0.01 0.08 -0.04 1.99 1.94 2gk2A1 GLU 13 HG2 -0.06 0.10 -0.09 -0.04 2.34 2.25 2gk2A1 GLU 13 HG3 -0.06 -0.07 0.06 -0.04 2.34 2.23 2gk2A1 GLY 14 H -0.09 0.83 0.24 -0.55 8.43 8.86 2gk2A1 GLY 14 HA2 -0.06 -0.01 0.28 -0.51 4.01 3.71 2gk2A1 GLY 14 HA3 -0.07 0.09 0.48 -0.51 4.01 4.00 2gk2A1 LYS 15 H -0.14 0.52 -0.42 -0.55 8.42 7.83 2gk2A1 LYS 15 HA -0.09 0.15 0.80 -0.75 4.32 4.42 2gk2A1 LYS 15 HB2 -0.16 0.22 0.08 -0.04 1.87 1.98 2gk2A1 LYS 15 HB3 -0.12 -0.07 0.23 -0.04 1.79 1.79 2gk2A1 LYS 15 HG2 -0.09 -0.07 0.05 -0.04 1.46 1.31 2gk2A1 LYS 15 HG3 -0.07 -0.00 0.08 -0.04 1.46 1.43 2gk2A1 LYS 15 HD2 -0.08 0.04 -0.42 -0.04 1.69 1.20 2gk2A1 LYS 15 HD3 -0.09 0.06 -0.18 -0.04 1.68 1.43 2gk2A1 LYS 15 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2gk2A1 LYS 15 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2gk2A1 GLU 16 H -0.12 0.18 0.22 -0.55 8.60 8.32 2gk2A1 GLU 16 HA -0.18 0.34 1.12 -0.75 4.29 4.81 2gk2A1 GLU 16 HB2 -0.15 0.07 -0.07 -0.04 2.09 1.90 2gk2A1 GLU 16 HB3 -0.11 -0.05 0.02 -0.04 1.99 1.81 2gk2A1 GLU 16 HG2 -0.11 0.01 0.07 -0.04 2.34 2.28 2gk2A1 GLU 16 HG3 -0.09 0.02 -0.02 -0.04 2.34 2.22 2gk2A1 VAL 17 H -0.33 0.68 0.35 -0.55 8.24 8.39 2gk2A1 VAL 17 HA -0.31 0.31 0.85 -0.75 4.13 4.23 2gk2A1 VAL 17 HB -0.72 -0.01 -0.18 -0.04 2.12 1.17 2gk2A1 VAL 17 HG13 -1.36 -0.01 -0.06 -0.04 0.97 -0.50 2gk2A1 VAL 17 HG23 -0.67 0.00 -0.36 -0.04 0.95 -0.12 2gk2A1 LEU 18 H -0.23 1.08 0.36 -0.55 8.37 9.03 2gk2A1 LEU 18 HA -0.27 0.31 1.05 -0.75 4.35 4.69 2gk2A1 LEU 18 HB2 -0.18 -0.02 -0.03 -0.04 1.64 1.37 2gk2A1 LEU 18 HB3 -0.16 -0.01 0.14 -0.04 1.64 1.56 2gk2A1 LEU 18 HG -0.19 -0.00 -0.45 -0.04 1.64 0.95 2gk2A1 LEU 18 HD13 -0.23 0.02 -0.34 -0.04 0.93 0.33 2gk2A1 LEU 18 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.51 2gk2A1 LEU 19 H -0.38 0.93 0.23 -0.55 8.37 8.59 2gk2A1 LEU 19 HA -0.10 0.12 0.76 -0.75 4.35 4.37 2gk2A1 LEU 19 HB2 -0.84 -0.15 0.20 -0.04 1.64 0.81 2gk2A1 LEU 19 HB3 -0.13 0.01 -0.07 -0.04 1.64 1.42 2gk2A1 LEU 19 HG -0.57 0.15 -0.06 -0.04 1.64 1.12 2gk2A1 LEU 19 HD13 -0.80 -0.00 -0.14 -0.04 0.93 -0.06 2gk2A1 LEU 19 HD23 -0.09 -0.01 -0.25 -0.04 0.89 0.50 2gk2A1 LEU 20 H -0.03 0.86 0.30 -0.55 8.37 8.96 2gk2A1 LEU 20 HA -0.13 0.01 0.48 -0.75 4.35 3.95 2gk2A1 LEU 20 HB2 -0.11 -0.06 0.05 -0.04 1.64 1.48 2gk2A1 LEU 20 HB3 -0.30 0.00 -0.04 -0.04 1.64 1.26 2gk2A1 LEU 20 HG -0.05 0.18 0.01 -0.04 1.64 1.73 2gk2A1 LEU 20 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 2gk2A1 LEU 20 HD23 -0.12 -0.02 -0.09 -0.04 0.89 0.62 2gk2A1 VAL 21 H -0.16 0.18 0.12 -0.55 8.24 7.83 2gk2A1 VAL 21 HA -0.00 0.30 1.06 -0.75 4.13 4.74 2gk2A1 VAL 21 HB -0.06 0.13 0.12 -0.04 2.12 2.26 2gk2A1 VAL 21 HG13 -0.04 -0.02 -0.23 -0.04 0.97 0.64 2gk2A1 VAL 21 HG23 0.22 -0.01 -0.39 -0.04 0.95 0.73 2gk2A1 HIS 22 H 0.04 0.82 0.23 -0.55 8.41 8.95 2gk2A1 HIS 22 HA 0.03 0.08 0.91 -0.75 4.63 4.89 2gk2A1 HIS 22 HB2 0.04 0.03 0.03 -0.04 3.26 3.32 2gk2A1 HIS 22 HB3 0.03 -0.00 0.00 -0.04 3.20 3.18 2gk2A1 HIS 22 HD2 0.06 -0.00 -0.43 -0.04 6.97 6.55 2gk2A1 HIS 22 HE1 0.01 -0.01 -0.11 -0.04 7.75 7.61 2gk2A1 ASN 23 H 0.09 0.11 0.11 -0.55 8.53 8.30 2gk2A1 ASN 23 HA 0.06 0.02 0.26 -0.75 4.76 4.34 2gk2A1 ASN 23 HB2 0.07 0.27 -0.39 -0.04 2.88 2.80 2gk2A1 ASN 23 HB3 0.05 0.08 -0.17 -0.04 2.79 2.71 2gk2A1 ASN 23 HD21 0.04 -0.10 -0.12 -0.04 7.03 6.80 2gk2A1 ASN 23 HD22 0.07 0.59 -0.18 -0.04 7.74 8.18 2gk2A1 LEU 24 H 0.05 -0.01 -0.12 -0.55 8.37 7.73 2gk2A1 LEU 24 HA 0.06 0.06 0.43 -0.75 4.35 4.15 2gk2A1 LEU 24 HB2 0.06 -0.10 0.06 -0.04 1.64 1.62 2gk2A1 LEU 24 HB3 0.11 0.15 -0.08 -0.04 1.64 1.78 2gk2A1 LEU 24 HG -0.01 -0.01 -0.11 -0.04 1.64 1.48 2gk2A1 LEU 24 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 2gk2A1 LEU 24 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 2gk2A1 PRO 25 HA 0.05 0.10 0.54 -0.51 4.44 4.62 2gk2A1 PRO 25 HB2 0.05 0.13 0.05 -0.04 2.28 2.47 2gk2A1 PRO 25 HB3 0.04 0.04 0.10 -0.04 2.02 2.17 2gk2A1 PRO 25 HG2 0.08 -0.02 -0.06 -0.04 2.03 1.99 2gk2A1 PRO 25 HG3 0.05 0.02 0.05 -0.04 2.03 2.12 2gk2A1 PRO 25 HD2 0.10 -0.01 0.15 -0.04 3.68 3.88 2gk2A1 PRO 25 HD3 0.06 0.21 0.21 -0.04 3.65 4.09 2gk2A1 GLN 26 H 0.04 0.09 0.11 -0.55 8.47 8.17 2gk2A1 GLN 26 HA 0.05 0.13 0.62 -0.75 4.36 4.41 2gk2A1 GLN 26 HB2 0.03 0.01 0.02 -0.04 2.15 2.18 2gk2A1 GLN 26 HB3 0.04 -0.07 0.13 -0.04 2.02 2.08 2gk2A1 GLN 26 HG2 0.04 0.01 0.02 -0.04 2.40 2.42 2gk2A1 GLN 26 HG3 0.03 0.02 0.03 -0.04 2.39 2.42 2gk2A1 GLN 26 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2gk2A1 GLN 26 HE22 0.03 0.02 -0.01 -0.04 7.69 7.68 2gk2A1 GLN 27 H 0.04 0.13 0.13 -0.55 8.47 8.22 2gk2A1 GLN 27 HA 0.04 0.05 0.37 -0.75 4.36 4.07 2gk2A1 GLN 27 HB2 0.03 0.01 -0.04 -0.04 2.15 2.10 2gk2A1 GLN 27 HB3 0.03 0.14 0.01 -0.04 2.02 2.16 2gk2A1 GLN 27 HG2 0.02 0.03 0.03 -0.04 2.40 2.44 2gk2A1 GLN 27 HG3 0.03 -0.22 0.14 -0.04 2.39 2.30 2gk2A1 GLN 27 HE21 0.02 0.03 0.00 -0.04 6.97 6.98 2gk2A1 GLN 27 HE22 0.01 0.00 -0.00 -0.04 7.69 7.67 2gk2A1 LEU 28 H 0.05 0.09 0.01 -0.55 8.37 7.98 2gk2A1 LEU 28 HA 0.07 0.15 0.83 -0.75 4.35 4.64 2gk2A1 LEU 28 HB2 0.05 -0.03 -0.02 -0.04 1.64 1.61 2gk2A1 LEU 28 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 2gk2A1 LEU 28 HG 0.10 0.06 -0.43 -0.04 1.64 1.33 2gk2A1 LEU 28 HD13 0.27 -0.01 -0.09 -0.04 0.93 1.06 2gk2A1 LEU 28 HD23 0.09 0.01 -0.36 -0.04 0.89 0.58 2gk2A1 PHE 29 H 0.11 0.85 0.47 -0.55 8.34 9.22 2gk2A1 PHE 29 HA -0.08 0.12 0.94 -0.75 4.62 4.84 2gk2A1 PHE 29 HB2 -0.04 -0.04 -0.20 -0.04 3.15 2.83 2gk2A1 PHE 29 HB3 -0.05 0.07 -0.15 -0.04 3.06 2.89 2gk2A1 PHE 29 HD2 -0.05 0.02 -0.07 -0.04 7.28 7.13 2gk2A1 PHE 29 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.27 2gk2A1 PHE 29 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 2gk2A1 GLY 30 H -0.03 0.49 0.43 -0.55 8.43 8.78 2gk2A1 GLY 30 HA2 -0.50 0.10 0.79 -0.51 4.01 3.89 2gk2A1 GLY 30 HA3 -0.23 0.05 0.45 -0.51 4.01 3.77 2gk2A1 TYR 31 H -0.01 0.50 0.43 -0.55 8.29 8.66 2gk2A1 TYR 31 HA 0.03 0.29 1.19 -0.75 4.56 5.32 2gk2A1 TYR 31 HB2 0.17 -0.04 -0.06 -0.04 3.06 3.08 2gk2A1 TYR 31 HB3 -0.02 0.08 0.11 -0.04 2.98 3.10 2gk2A1 TYR 31 HD2 0.11 0.03 -0.04 -0.04 7.15 7.21 2gk2A1 TYR 31 HE2 0.11 0.02 -0.15 -0.04 6.85 6.79 2gk2A1 SER 32 H 0.02 0.69 0.44 -0.55 8.46 9.06 2gk2A1 SER 32 HA 0.02 0.34 1.08 -0.75 4.49 5.18 2gk2A1 SER 32 HB2 0.17 -0.06 0.09 -0.04 3.95 4.11 2gk2A1 SER 32 HB3 -0.32 0.02 0.02 -0.04 3.93 3.60 2gk2A1 TRP 33 H 0.03 0.55 0.40 -0.55 7.97 8.40 2gk2A1 TRP 33 HA 0.08 0.38 1.19 -0.75 4.62 5.52 2gk2A1 TRP 33 HB2 -0.01 -0.06 0.09 -0.04 3.23 3.20 2gk2A1 TRP 33 HB3 0.08 0.02 -0.05 -0.04 3.23 3.23 2gk2A1 TRP 33 HD1 0.02 -0.07 -0.23 -0.04 7.22 6.90 2gk2A1 TRP 33 HE1 -0.09 0.88 0.03 -0.04 10.20 10.98 2gk2A1 TRP 33 HE3 0.25 0.05 -0.22 -0.04 7.59 7.62 2gk2A1 TRP 33 HZ2 -0.04 0.08 -0.17 -0.04 7.44 7.27 2gk2A1 TRP 33 HZ3 0.24 0.02 -0.41 -0.04 7.13 6.94 2gk2A1 TRP 33 HH2 0.07 -0.05 -0.19 -0.04 7.19 6.99 2gk2A1 TYR 34 H 0.52 0.72 0.37 -0.55 8.29 9.35 2gk2A1 TYR 34 HA 0.18 0.04 1.12 -0.75 4.56 5.14 2gk2A1 TYR 34 HB2 0.09 0.03 -0.05 -0.04 3.06 3.10 2gk2A1 TYR 34 HB3 0.07 0.17 -0.03 -0.04 2.98 3.16 2gk2A1 TYR 34 HD2 0.03 0.35 -0.30 -0.04 7.15 7.18 2gk2A1 TYR 34 HE2 0.01 -0.02 -0.27 -0.04 6.85 6.53 2gk2A1 LYS 35 H 0.18 0.63 0.32 -0.55 8.42 9.00 2gk2A1 LYS 35 HA -0.27 0.12 0.83 -0.75 4.32 4.25 2gk2A1 LYS 35 HB2 0.06 0.06 0.24 -0.04 1.87 2.19 2gk2A1 LYS 35 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.71 2gk2A1 LYS 35 HG2 0.09 -0.06 0.04 -0.04 1.46 1.49 2gk2A1 LYS 35 HG3 0.05 0.02 0.04 -0.04 1.46 1.53 2gk2A1 LYS 35 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 2gk2A1 LYS 35 HD3 -0.08 -0.02 0.03 -0.04 1.68 1.56 2gk2A1 LYS 35 HE2 -0.37 -0.05 0.23 -0.04 2.99 2.76 2gk2A1 LYS 35 HE3 -1.41 -0.01 0.11 -0.04 2.99 1.65 2gk2A1 GLY 36 H -0.25 0.91 0.30 -0.55 8.43 8.84 2gk2A1 GLY 36 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 2gk2A1 GLY 36 HA3 -0.01 0.07 0.57 -0.51 4.01 4.14 2gk2A1 GLU 37 H -0.06 0.13 0.08 -0.55 8.60 8.20 2gk2A1 GLU 37 HA -0.01 0.17 0.17 -0.75 4.29 3.87 2gk2A1 GLU 37 HB2 -0.20 -0.00 0.03 -0.04 2.09 1.89 2gk2A1 GLU 37 HB3 -0.23 0.02 0.11 -0.04 1.99 1.85 2gk2A1 GLU 37 HG2 -1.00 0.05 -0.06 -0.04 2.34 1.29 2gk2A1 GLU 37 HG3 -0.44 -0.09 -0.02 -0.04 2.34 1.75 2gk2A1 ARG 38 H -0.04 0.22 -0.35 -0.55 8.46 7.74 2gk2A1 ARG 38 HA -0.09 0.16 0.63 -0.75 4.34 4.28 2gk2A1 ARG 38 HB2 -0.11 0.04 0.03 -0.04 1.90 1.82 2gk2A1 ARG 38 HB3 -0.08 0.05 -0.21 -0.04 1.80 1.51 2gk2A1 ARG 38 HG2 -0.07 -0.14 -0.16 -0.04 1.67 1.27 2gk2A1 ARG 38 HG3 -0.10 0.03 -0.46 -0.04 1.67 1.11 2gk2A1 ARG 38 HD2 -0.07 0.07 -0.07 -0.04 3.22 3.11 2gk2A1 ARG 38 HD3 -0.06 -0.02 -0.09 -0.04 3.22 3.00 2gk2A1 VAL 39 H -0.23 0.15 0.01 -0.55 8.24 7.61 2gk2A1 VAL 39 HA -1.51 0.07 0.50 -0.75 4.13 2.43 2gk2A1 VAL 39 HB -0.25 0.01 0.08 -0.04 2.12 1.92 2gk2A1 VAL 39 HG13 -0.39 -0.01 -0.17 -0.04 0.97 0.36 2gk2A1 VAL 39 HG23 -0.26 0.02 -0.10 -0.04 0.95 0.57 2gk2A1 ASP 40 H -0.75 0.26 -0.14 -0.55 8.40 7.23 2gk2A1 ASP 40 HA -0.07 0.09 0.51 -0.75 4.63 4.41 2gk2A1 ASP 40 HB2 -0.07 0.13 -0.28 -0.04 2.71 2.45 2gk2A1 ASP 40 HB3 0.02 0.11 0.01 -0.04 2.70 2.80 2gk2A1 GLY 41 H 0.07 0.23 0.03 -0.55 8.43 8.21 2gk2A1 GLY 41 HA2 0.29 0.07 0.40 -0.51 4.01 4.27 2gk2A1 GLY 41 HA3 0.12 0.10 0.31 -0.51 4.01 4.04 2gk2A1 ASN 42 H 0.08 0.04 -0.43 -0.55 8.53 7.67 2gk2A1 ASN 42 HA 0.06 0.13 0.52 -0.75 4.76 4.72 2gk2A1 ASN 42 HB2 0.04 -0.02 -0.01 -0.04 2.88 2.86 2gk2A1 ASN 42 HB3 0.04 0.06 0.03 -0.04 2.79 2.88 2gk2A1 ASN 42 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 2gk2A1 ASN 42 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2gk2A1 ARG 43 H 0.15 0.55 -0.22 -0.55 8.46 8.38 2gk2A1 ARG 43 HA 0.08 0.19 0.75 -0.75 4.34 4.62 2gk2A1 ARG 43 HB2 0.14 0.10 0.13 -0.04 1.90 2.23 2gk2A1 ARG 43 HB3 0.08 -0.01 0.23 -0.04 1.80 2.06 2gk2A1 ARG 43 HG2 0.05 0.07 -0.22 -0.04 1.67 1.52 2gk2A1 ARG 43 HG3 0.05 -0.13 -0.13 -0.04 1.67 1.42 2gk2A1 ARG 43 HD2 0.02 -0.05 -0.06 -0.04 3.22 3.08 2gk2A1 ARG 43 HD3 0.02 0.06 -0.03 -0.04 3.22 3.23 2gk2A1 GLN 44 H 0.15 0.28 -0.34 -0.55 8.47 8.01 2gk2A1 GLN 44 HA -0.09 0.13 0.74 -0.75 4.36 4.38 2gk2A1 GLN 44 HB2 0.16 -0.10 0.09 -0.04 2.15 2.26 2gk2A1 GLN 44 HB3 0.04 0.06 0.17 -0.04 2.02 2.25 2gk2A1 GLN 44 HG2 -0.11 -0.11 -0.34 -0.04 2.40 1.80 2gk2A1 GLN 44 HG3 -0.63 0.21 0.07 -0.04 2.39 1.99 2gk2A1 GLN 44 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 2gk2A1 GLN 44 HE22 -0.16 0.20 -0.11 -0.04 7.69 7.58 2gk2A1 ILE 45 H -0.02 0.70 0.38 -0.55 8.25 8.77 2gk2A1 ILE 45 HA 0.06 0.04 0.37 -0.75 4.18 3.90 2gk2A1 ILE 45 HB 0.19 0.01 -0.04 -0.04 1.89 2.01 2gk2A1 ILE 45 HG12 0.15 0.08 -0.20 -0.04 1.49 1.48 2gk2A1 ILE 45 HG13 0.17 -0.01 -0.16 -0.04 1.21 1.17 2gk2A1 ILE 45 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.71 2gk2A1 ILE 45 HD13 0.39 0.00 -0.30 -0.04 0.88 0.93 2gk2A1 VAL 46 H 0.00 0.36 0.23 -0.55 8.24 8.28 2gk2A1 VAL 46 HA 0.04 0.28 0.88 -0.75 4.13 4.58 2gk2A1 VAL 46 HB 0.06 0.02 -0.42 -0.04 2.12 1.73 2gk2A1 VAL 46 HG13 0.19 -0.03 -0.19 -0.04 0.97 0.91 2gk2A1 VAL 46 HG23 0.08 0.03 -0.22 -0.04 0.95 0.80 2gk2A1 GLY 47 H 0.05 0.79 0.34 -0.55 8.43 9.07 2gk2A1 GLY 47 HA2 0.07 0.25 1.06 -0.51 4.01 4.88 2gk2A1 GLY 47 HA3 0.04 -0.01 0.41 -0.51 4.01 3.94 2gk2A1 TYR 48 H 0.14 0.71 0.33 -0.55 8.29 8.93 2gk2A1 TYR 48 HA -0.02 0.43 1.17 -0.75 4.56 5.40 2gk2A1 TYR 48 HB2 0.14 -0.02 -0.24 -0.04 3.06 2.90 2gk2A1 TYR 48 HB3 0.18 -0.15 0.08 -0.04 2.98 3.05 2gk2A1 TYR 48 HD2 -0.04 -0.08 -0.34 -0.04 7.15 6.65 2gk2A1 TYR 48 HE2 0.03 0.09 -0.24 -0.04 6.85 6.68 2gk2A1 ALA 49 H -0.40 0.66 0.21 -0.55 8.40 8.32 2gk2A1 ALA 49 HA -0.65 0.18 0.88 -0.75 4.34 3.99 2gk2A1 ALA 49 HB3 -0.41 -0.04 0.13 -0.04 1.41 1.05 2gk2A1 ILE 50 H -0.60 0.76 0.37 -0.55 8.25 8.23 2gk2A1 ILE 50 HA -0.33 0.07 0.32 -0.75 4.18 3.48 2gk2A1 ILE 50 HB -0.27 0.06 -0.05 -0.04 1.89 1.59 2gk2A1 ILE 50 HG12 -0.10 0.08 -0.09 -0.04 1.49 1.34 2gk2A1 ILE 50 HG13 -0.56 -0.03 -0.17 -0.04 1.21 0.41 2gk2A1 ILE 50 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 2gk2A1 ILE 50 HD13 -0.36 -0.04 -0.36 -0.04 0.88 0.08 2gk2A1 GLY 51 H -0.35 0.15 -0.01 -0.55 8.43 7.68 2gk2A1 GLY 51 HA2 -0.10 0.09 0.33 -0.51 4.01 3.82 2gk2A1 GLY 51 HA3 -0.14 0.01 0.33 -0.51 4.01 3.70 2gk2A1 THR 52 H -0.25 0.02 -0.13 -0.55 8.28 7.38 2gk2A1 THR 52 HA -0.09 0.14 0.39 -0.75 4.39 4.09 2gk2A1 THR 52 HB -0.09 0.05 0.11 -0.04 4.32 4.35 2gk2A1 THR 52 HG23 -0.08 -0.01 0.01 -0.04 1.22 1.10 2gk2A1 GLN 53 H -0.29 0.19 -0.77 -0.55 8.47 7.05 2gk2A1 GLN 53 HA -0.38 0.08 0.23 -0.75 4.36 3.54 2gk2A1 GLN 53 HB2 -0.01 0.09 0.05 -0.04 2.15 2.24 2gk2A1 GLN 53 HB3 0.12 -0.09 0.16 -0.04 2.02 2.17 2gk2A1 GLN 53 HG2 0.07 -0.04 0.04 -0.04 2.40 2.43 2gk2A1 GLN 53 HG3 -0.05 0.20 -0.18 -0.04 2.39 2.32 2gk2A1 GLN 53 HE21 0.00 -0.08 -0.02 -0.04 6.97 6.83 2gk2A1 GLN 53 HE22 -0.02 0.08 -0.15 -0.04 7.69 7.57 2gk2A1 GLN 54 H -0.32 -0.01 -0.30 -0.55 8.47 7.30 2gk2A1 GLN 54 HA -0.03 0.17 0.70 -0.75 4.36 4.44 2gk2A1 GLN 54 HB2 -0.15 -0.14 0.05 -0.04 2.15 1.87 2gk2A1 GLN 54 HB3 -0.06 0.03 -0.12 -0.04 2.02 1.83 2gk2A1 GLN 54 HG2 -0.07 0.16 -0.12 -0.04 2.40 2.34 2gk2A1 GLN 54 HG3 -0.06 -0.06 -0.03 -0.04 2.39 2.21 2gk2A1 GLN 54 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 2gk2A1 GLN 54 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.65 2gk2A1 ALA 55 H 0.07 0.24 0.21 -0.55 8.40 8.37 2gk2A1 ALA 55 HA 0.21 0.24 0.99 -0.75 4.34 5.03 2gk2A1 ALA 55 HB3 0.13 -0.00 0.05 -0.04 1.41 1.55 2gk2A1 THR 56 H 0.06 0.83 0.33 -0.55 8.28 8.96 2gk2A1 THR 56 HA 0.02 0.22 0.98 -0.75 4.39 4.86 2gk2A1 THR 56 HB 0.02 -0.11 0.08 -0.04 4.32 4.28 2gk2A1 THR 56 HG23 0.02 0.06 -0.00 -0.04 1.22 1.25 2gk2A1 PRO 57 HA 0.03 0.14 0.74 -0.51 4.44 4.84 2gk2A1 PRO 57 HB2 0.02 0.16 0.05 -0.04 2.28 2.47 2gk2A1 PRO 57 HB3 0.01 -0.06 0.17 -0.04 2.02 2.11 2gk2A1 PRO 57 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 2gk2A1 PRO 57 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 2gk2A1 PRO 57 HD2 0.01 0.07 0.27 -0.04 3.68 4.00 2gk2A1 PRO 57 HD3 0.02 0.16 0.15 -0.04 3.65 3.93 2gk2A1 GLY 58 H 0.03 0.45 -0.19 -0.55 8.43 8.17 2gk2A1 GLY 58 HA2 0.03 0.15 0.76 -0.51 4.01 4.43 2gk2A1 GLY 58 HA3 0.02 -0.05 0.14 -0.51 4.01 3.60 2gk2A1 PRO 59 HA 0.03 0.03 0.31 -0.51 4.44 4.30 2gk2A1 PRO 59 HB2 0.05 0.29 0.05 -0.04 2.28 2.63 2gk2A1 PRO 59 HB3 0.03 -0.04 0.15 -0.04 2.02 2.12 2gk2A1 PRO 59 HG2 0.05 0.03 0.19 -0.04 2.03 2.26 2gk2A1 PRO 59 HG3 0.04 -0.03 0.12 -0.04 2.03 2.12 2gk2A1 PRO 59 HD2 0.06 0.10 0.27 -0.04 3.68 4.08 2gk2A1 PRO 59 HD3 0.04 0.03 0.27 -0.04 3.65 3.95 2gk2A1 ALA 60 H 0.05 0.61 -0.40 -0.55 8.40 8.11 2gk2A1 ALA 60 HA 0.05 0.14 0.60 -0.75 4.34 4.37 2gk2A1 ALA 60 HB3 0.07 -0.06 -0.32 -0.04 1.41 1.07 2gk2A1 ASN 61 H 0.04 0.57 -0.08 -0.55 8.53 8.50 2gk2A1 ASN 61 HA 0.04 -0.14 0.58 -0.75 4.76 4.49 2gk2A1 ASN 61 HB2 0.03 0.26 0.41 -0.04 2.88 3.54 2gk2A1 ASN 61 HB3 0.02 0.00 0.13 -0.04 2.79 2.91 2gk2A1 ASN 61 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2gk2A1 ASN 61 HD22 0.03 0.66 0.15 -0.04 7.74 8.53 2gk2A1 SER 62 H 0.02 -0.03 0.26 -0.55 8.46 8.17 2gk2A1 SER 62 HA 0.02 0.29 0.88 -0.75 4.49 4.92 2gk2A1 SER 62 HB2 0.01 0.01 0.16 -0.04 3.95 4.10 2gk2A1 SER 62 HB3 0.03 0.14 0.03 -0.04 3.93 4.09 2gk2A1 GLY 63 H 0.00 0.05 0.03 -0.55 8.43 7.97 2gk2A1 GLY 63 HA2 -0.01 0.05 0.31 -0.51 4.01 3.86 2gk2A1 GLY 63 HA3 -0.01 0.17 0.52 -0.51 4.01 4.19 2gk2A1 ARG 64 H -0.01 -0.08 -0.20 -0.55 8.46 7.61 2gk2A1 ARG 64 HA -0.04 0.21 0.69 -0.75 4.34 4.45 2gk2A1 ARG 64 HB2 -0.02 -0.07 -0.04 -0.04 1.90 1.73 2gk2A1 ARG 64 HB3 -0.04 0.15 0.11 -0.04 1.80 1.98 2gk2A1 ARG 64 HG2 -0.03 -0.01 -0.16 -0.04 1.67 1.43 2gk2A1 ARG 64 HG3 -0.01 0.10 -0.27 -0.04 1.67 1.45 2gk2A1 ARG 64 HD2 -0.03 0.31 0.00 -0.04 3.22 3.47 2gk2A1 ARG 64 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2gk2A1 GLU 65 H -0.04 -0.02 -0.03 -0.55 8.60 7.97 2gk2A1 GLU 65 HA -0.11 0.49 0.99 -0.75 4.29 4.91 2gk2A1 GLU 65 HB2 -0.03 -0.06 0.04 -0.04 2.09 2.00 2gk2A1 GLU 65 HB3 -0.11 0.04 -0.11 -0.04 1.99 1.77 2gk2A1 GLU 65 HG2 -0.01 0.04 -0.11 -0.04 2.34 2.23 2gk2A1 GLU 65 HG3 -0.06 0.08 -0.17 -0.04 2.34 2.15 2gk2A1 THR 66 H -0.13 0.84 0.33 -0.55 8.28 8.77 2gk2A1 THR 66 HA -0.14 0.16 0.88 -0.75 4.39 4.54 2gk2A1 THR 66 HB -0.12 -0.09 0.11 -0.04 4.32 4.18 2gk2A1 THR 66 HG23 -0.40 0.02 -0.14 -0.04 1.22 0.65 2gk2A1 ILE 67 H -0.12 0.17 -0.00 -0.55 8.25 7.74 2gk2A1 ILE 67 HA -0.11 0.28 0.97 -0.75 4.18 4.57 2gk2A1 ILE 67 HB 0.05 -0.07 -0.11 -0.04 1.89 1.72 2gk2A1 ILE 67 HG12 -0.05 0.18 -0.20 -0.04 1.49 1.38 2gk2A1 ILE 67 HG13 0.18 0.11 -0.23 -0.04 1.21 1.23 2gk2A1 ILE 67 HG23 -0.12 -0.01 -0.20 -0.04 0.93 0.57 2gk2A1 ILE 67 HD13 0.44 -0.04 -0.22 -0.04 0.88 1.02 2gk2A1 TYR 68 H 0.06 0.68 0.12 -0.55 8.29 8.60 2gk2A1 TYR 68 HA -0.17 0.23 0.71 -0.75 4.56 4.58 2gk2A1 TYR 68 HB2 -0.12 0.01 0.06 -0.04 3.06 2.97 2gk2A1 TYR 68 HB3 -0.09 -0.09 0.05 -0.04 2.98 2.81 2gk2A1 TYR 68 HD2 -0.11 0.07 -0.10 -0.04 7.15 6.98 2gk2A1 TYR 68 HE2 -0.09 -0.01 -0.08 -0.04 6.85 6.64 2gk2A1 PRO 69 HA 0.11 0.11 0.40 -0.51 4.44 4.54 2gk2A1 PRO 69 HB2 0.13 0.01 -0.04 -0.04 2.28 2.34 2gk2A1 PRO 69 HB3 0.22 0.08 0.10 -0.04 2.02 2.38 2gk2A1 PRO 69 HG2 0.10 0.04 0.06 -0.04 2.03 2.19 2gk2A1 PRO 69 HG3 0.12 0.12 0.06 -0.04 2.03 2.28 2gk2A1 PRO 69 HD2 0.16 0.07 0.17 -0.04 3.68 4.03 2gk2A1 PRO 69 HD3 -0.08 0.22 0.18 -0.04 3.65 3.93 2gk2A1 ASN 70 H 0.06 0.03 -0.56 -0.55 8.53 7.52 2gk2A1 ASN 70 HA 0.06 0.23 0.72 -0.75 4.76 5.03 2gk2A1 ASN 70 HB2 -0.02 0.06 0.15 -0.04 2.88 3.03 2gk2A1 ASN 70 HB3 0.02 0.02 -0.00 -0.04 2.79 2.78 2gk2A1 ASN 70 HD21 -0.15 0.00 -0.01 -0.04 7.03 6.83 2gk2A1 ASN 70 HD22 -0.07 0.04 0.02 -0.04 7.74 7.69 2gk2A1 ALA 71 H -0.20 0.41 -0.49 -0.55 8.40 7.57 2gk2A1 ALA 71 HA -0.57 0.05 0.19 -0.75 4.34 3.26 2gk2A1 ALA 71 HB3 -0.95 0.04 -0.03 -0.04 1.41 0.43 2gk2A1 SER 72 H -0.05 -0.07 -0.67 -0.55 8.46 7.12 2gk2A1 SER 72 HA 0.06 0.30 0.39 -0.75 4.49 4.48 2gk2A1 SER 72 HB2 -0.14 0.10 -0.08 -0.04 3.95 3.78 2gk2A1 SER 72 HB3 -0.11 -0.06 0.06 -0.04 3.93 3.78 2gk2A1 LEU 73 H -0.39 0.41 0.28 -0.55 8.37 8.12 2gk2A1 LEU 73 HA -0.33 0.27 1.09 -0.75 4.35 4.62 2gk2A1 LEU 73 HB2 -2.22 0.07 -0.07 -0.04 1.64 -0.63 2gk2A1 LEU 73 HB3 -1.49 -0.08 0.07 -0.04 1.64 0.10 2gk2A1 LEU 73 HG -0.48 0.07 -0.49 -0.04 1.64 0.70 2gk2A1 LEU 73 HD13 -0.29 0.01 -0.32 -0.04 0.93 0.28 2gk2A1 LEU 73 HD23 -0.55 -0.02 -0.19 -0.04 0.89 0.09 2gk2A1 LEU 74 H -0.12 1.00 0.32 -0.55 8.37 9.02 2gk2A1 LEU 74 HA -0.20 0.26 1.00 -0.75 4.35 4.65 2gk2A1 LEU 74 HB2 0.13 -0.03 0.02 -0.04 1.64 1.72 2gk2A1 LEU 74 HB3 0.01 -0.02 0.22 -0.04 1.64 1.82 2gk2A1 LEU 74 HG -0.08 -0.01 -0.36 -0.04 1.64 1.14 2gk2A1 LEU 74 HD13 -0.12 0.05 -0.12 -0.04 0.93 0.70 2gk2A1 LEU 74 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 2gk2A1 ILE 75 H -0.31 0.76 0.32 -0.55 8.25 8.47 2gk2A1 ILE 75 HA -0.15 0.27 0.88 -0.75 4.18 4.42 2gk2A1 ILE 75 HB -0.34 -0.07 0.08 -0.04 1.89 1.52 2gk2A1 ILE 75 HG12 -0.18 -0.02 -0.16 -0.04 1.49 1.09 2gk2A1 ILE 75 HG13 -0.38 -0.06 -0.48 -0.04 1.21 0.25 2gk2A1 ILE 75 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 2gk2A1 ILE 75 HD13 -0.37 -0.00 -0.15 -0.04 0.88 0.32 2gk2A1 GLN 76 H -0.10 0.69 0.18 -0.55 8.47 8.70 2gk2A1 GLN 76 HA -0.12 0.08 0.85 -0.75 4.36 4.42 2gk2A1 GLN 76 HB2 -0.07 -0.04 0.05 -0.04 2.15 2.05 2gk2A1 GLN 76 HB3 -0.08 -0.03 -0.05 -0.04 2.02 1.81 2gk2A1 GLN 76 HG2 -0.07 0.31 0.15 -0.04 2.40 2.76 2gk2A1 GLN 76 HG3 -0.05 -0.00 -0.13 -0.04 2.39 2.16 2gk2A1 GLN 76 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.83 2gk2A1 GLN 76 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 2gk2A1 ASN 77 H -0.08 0.14 -0.08 -0.55 8.53 7.96 2gk2A1 ASN 77 HA -0.06 0.12 0.23 -0.75 4.76 4.29 2gk2A1 ASN 77 HB2 -0.04 -0.01 -0.04 -0.04 2.88 2.74 2gk2A1 ASN 77 HB3 -0.04 0.08 -0.15 -0.04 2.79 2.64 2gk2A1 ASN 77 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.94 2gk2A1 ASN 77 HD22 -0.03 0.03 0.00 -0.04 7.74 7.70 2gk2A1 VAL 78 H -0.10 0.66 -0.12 -0.55 8.24 8.13 2gk2A1 VAL 78 HA -0.02 0.09 0.25 -0.75 4.13 3.69 2gk2A1 VAL 78 HB 0.04 0.01 -0.10 -0.04 2.12 2.03 2gk2A1 VAL 78 HG13 -0.19 0.04 -0.22 -0.04 0.97 0.56 2gk2A1 VAL 78 HG23 -0.14 -0.02 -0.24 -0.04 0.95 0.51 2gk2A1 THR 79 H 0.02 0.15 0.21 -0.55 8.28 8.10 2gk2A1 THR 79 HA -0.03 0.20 0.89 -0.75 4.39 4.70 2gk2A1 THR 79 HB -0.01 -0.03 0.19 -0.04 4.32 4.43 2gk2A1 THR 79 HG23 -0.01 0.07 0.02 -0.04 1.22 1.27 2gk2A1 GLN 80 H -0.02 0.22 0.16 -0.55 8.47 8.28 2gk2A1 GLN 80 HA -0.04 0.10 0.45 -0.75 4.36 4.12 2gk2A1 GLN 80 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 2gk2A1 GLN 80 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2gk2A1 GLN 80 HG2 -0.03 -0.07 0.07 -0.04 2.40 2.33 2gk2A1 GLN 80 HG3 -0.01 0.05 0.05 -0.04 2.39 2.44 2gk2A1 GLN 80 HE21 -0.04 0.16 -0.09 -0.04 6.97 6.96 2gk2A1 GLN 80 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 2gk2A1 ASN 81 H 0.00 0.03 -0.28 -0.55 8.53 7.73 2gk2A1 ASN 81 HA -0.01 0.23 0.76 -0.75 4.76 4.99 2gk2A1 ASN 81 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 2gk2A1 ASN 81 HB3 0.01 0.07 0.10 -0.04 2.79 2.94 2gk2A1 ASN 81 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 2gk2A1 ASN 81 HD22 0.00 0.05 0.08 -0.04 7.74 7.83 2gk2A1 ASP 82 H 0.02 0.34 -0.40 -0.55 8.40 7.82 2gk2A1 ASP 82 HA 0.10 0.13 0.43 -0.75 4.63 4.54 2gk2A1 ASP 82 HB2 0.17 0.13 0.02 -0.04 2.71 3.00 2gk2A1 ASP 82 HB3 0.41 -0.00 -0.07 -0.04 2.70 3.00 2gk2A1 THR 83 H -0.06 0.11 -0.27 -0.55 8.28 7.51 2gk2A1 THR 83 HA -0.38 0.06 0.52 -0.75 4.39 3.84 2gk2A1 THR 83 HB -0.05 0.11 0.15 -0.04 4.32 4.49 2gk2A1 THR 83 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2gk2A1 GLY 84 H -0.47 0.64 0.48 -0.55 8.43 8.52 2gk2A1 GLY 84 HA2 -0.34 -0.05 0.32 -0.51 4.01 3.43 2gk2A1 GLY 84 HA3 -0.17 0.15 0.95 -0.51 4.01 4.43 2gk2A1 PHE 85 H 0.06 0.09 0.23 -0.55 8.34 8.17 2gk2A1 PHE 85 HA 0.05 0.35 0.83 -0.75 4.62 5.10 2gk2A1 PHE 85 HB2 -0.07 -0.20 -0.04 -0.04 3.15 2.80 2gk2A1 PHE 85 HB3 0.03 0.14 -0.13 -0.04 3.06 3.06 2gk2A1 PHE 85 HD2 0.02 0.04 -0.00 -0.04 7.28 7.30 2gk2A1 PHE 85 HE2 0.05 0.00 -0.05 -0.04 7.38 7.34 2gk2A1 PHE 85 HZ 0.05 -0.00 -0.04 -0.04 7.32 7.29 2gk2A1 TYR 86 H 0.42 0.65 0.37 -0.55 8.29 9.18 2gk2A1 TYR 86 HA 0.32 0.30 1.01 -0.75 4.56 5.44 2gk2A1 TYR 86 HB2 0.36 -0.15 -0.04 -0.04 3.06 3.19 2gk2A1 TYR 86 HB3 0.56 -0.02 -0.07 -0.04 2.98 3.41 2gk2A1 TYR 86 HD2 0.06 -0.03 -0.22 -0.04 7.15 6.92 2gk2A1 TYR 86 HE2 -0.51 0.06 -0.14 -0.04 6.85 6.22 2gk2A1 THR 87 H 0.47 0.67 0.29 -0.55 8.28 9.16 2gk2A1 THR 87 HA 0.15 0.32 1.14 -0.75 4.39 5.25 2gk2A1 THR 87 HB 0.16 -0.00 -0.26 -0.04 4.32 4.18 2gk2A1 THR 87 HG23 -0.02 -0.06 -0.42 -0.04 1.22 0.68 2gk2A1 LEU 88 H -0.39 0.61 0.31 -0.55 8.37 8.35 2gk2A1 LEU 88 HA -1.21 0.29 1.02 -0.75 4.35 3.69 2gk2A1 LEU 88 HB2 -2.31 -0.00 0.03 -0.04 1.64 -0.68 2gk2A1 LEU 88 HB3 -0.56 -0.03 0.12 -0.04 1.64 1.13 2gk2A1 LEU 88 HG -0.32 -0.09 -0.48 -0.04 1.64 0.71 2gk2A1 LEU 88 HD13 -0.69 0.06 -0.03 -0.04 0.93 0.23 2gk2A1 LEU 88 HD23 -0.17 0.00 -0.18 -0.04 0.89 0.50 2gk2A1 GLN 89 H -0.10 0.78 0.35 -0.55 8.47 8.96 2gk2A1 GLN 89 HA -0.04 0.33 0.87 -0.75 4.36 4.77 2gk2A1 GLN 89 HB2 0.09 -0.04 0.00 -0.04 2.15 2.16 2gk2A1 GLN 89 HB3 0.21 -0.09 0.07 -0.04 2.02 2.17 2gk2A1 GLN 89 HG2 0.07 -0.04 -0.46 -0.04 2.40 1.93 2gk2A1 GLN 89 HG3 0.02 0.13 -0.12 -0.04 2.39 2.38 2gk2A1 GLN 89 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.83 2gk2A1 GLN 89 HE22 0.00 0.04 -0.17 -0.04 7.69 7.52 2gk2A1 VAL 90 H 0.01 0.83 0.26 -0.55 8.24 8.79 2gk2A1 VAL 90 HA 0.22 0.19 1.13 -0.75 4.13 4.91 2gk2A1 VAL 90 HB 0.07 -0.04 0.17 -0.04 2.12 2.29 2gk2A1 VAL 90 HG13 0.21 0.00 -0.12 -0.04 0.97 1.02 2gk2A1 VAL 90 HG23 0.08 0.00 -0.09 -0.04 0.95 0.90 2gk2A1 ILE 91 H 0.10 0.87 0.30 -0.55 8.25 8.97 2gk2A1 ILE 91 HA 0.07 0.10 0.83 -0.75 4.18 4.42 2gk2A1 ILE 91 HB 0.16 -0.08 0.07 -0.04 1.89 2.00 2gk2A1 ILE 91 HG12 0.12 0.01 -0.13 -0.04 1.49 1.45 2gk2A1 ILE 91 HG13 0.09 0.04 -0.20 -0.04 1.21 1.09 2gk2A1 ILE 91 HG23 0.13 -0.01 -0.17 -0.04 0.93 0.84 2gk2A1 ILE 91 HD13 0.12 -0.02 -0.37 -0.04 0.88 0.57 2gk2A1 LYS 92 H 0.05 0.17 0.06 -0.55 8.42 8.15 2gk2A1 LYS 92 HA 0.07 0.18 0.93 -0.75 4.32 4.75 2gk2A1 LYS 92 HB2 0.02 -0.16 -0.00 -0.04 1.87 1.69 2gk2A1 LYS 92 HB3 0.03 0.10 0.18 -0.04 1.79 2.06 2gk2A1 LYS 92 HG2 0.06 -0.10 -0.26 -0.04 1.46 1.13 2gk2A1 LYS 92 HG3 0.04 0.21 0.03 -0.04 1.46 1.70 2gk2A1 LYS 92 HD2 0.04 0.20 0.03 -0.04 1.69 1.92 2gk2A1 LYS 92 HD3 0.05 -0.06 -0.05 -0.04 1.68 1.58 2gk2A1 LYS 92 HE2 0.03 -0.06 0.03 -0.04 2.99 2.95 2gk2A1 LYS 92 HE3 0.03 0.41 0.12 -0.04 2.99 3.51 2gk2A1 SER 93 H 0.05 0.65 0.17 -0.55 8.46 8.79 2gk2A1 SER 93 HA -0.06 0.06 0.34 -0.75 4.49 4.07 2gk2A1 SER 93 HB2 0.01 0.01 0.02 -0.04 3.95 3.94 2gk2A1 SER 93 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2gk2A1 ASP 94 H -0.00 0.10 -0.31 -0.55 8.40 7.64 2gk2A1 ASP 94 HA -0.03 0.19 0.65 -0.75 4.63 4.69 2gk2A1 ASP 94 HB2 -0.01 0.04 0.13 -0.04 2.71 2.83 2gk2A1 ASP 94 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 2gk2A1 LEU 95 H -0.03 0.52 -0.47 -0.55 8.37 7.85 2gk2A1 LEU 95 HA -0.02 0.03 0.26 -0.75 4.35 3.87 2gk2A1 LEU 95 HB2 -0.04 0.16 -0.14 -0.04 1.64 1.57 2gk2A1 LEU 95 HB3 -0.03 -0.05 0.19 -0.04 1.64 1.71 2gk2A1 LEU 95 HG -0.07 -0.03 -0.04 -0.04 1.64 1.46 2gk2A1 LEU 95 HD13 -0.07 0.01 0.00 -0.04 0.93 0.83 2gk2A1 LEU 95 HD23 -0.13 0.01 -0.20 -0.04 0.89 0.52 2gk2A1 VAL 96 H -0.00 -0.02 -0.72 -0.55 8.24 6.95 2gk2A1 VAL 96 HA -0.00 0.12 0.76 -0.75 4.13 4.26 2gk2A1 VAL 96 HB 0.00 -0.07 0.12 -0.04 2.12 2.13 2gk2A1 VAL 96 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 2gk2A1 VAL 96 HG23 -0.00 0.05 -0.03 -0.04 0.95 0.92 2gk2A1 ASN 97 H 0.00 0.23 0.07 -0.55 8.53 8.28 2gk2A1 ASN 97 HA 0.03 0.12 0.53 -0.75 4.76 4.68 2gk2A1 ASN 97 HB2 0.01 -0.02 0.02 -0.04 2.88 2.85 2gk2A1 ASN 97 HB3 0.03 0.15 0.05 -0.04 2.79 2.98 2gk2A1 ASN 97 HD21 0.01 -0.03 0.01 -0.04 7.03 6.99 2gk2A1 ASN 97 HD22 0.02 0.01 -0.02 -0.04 7.74 7.70 2gk2A1 GLU 98 H 0.03 0.48 0.36 -0.55 8.60 8.92 2gk2A1 GLU 98 HA 0.00 0.18 1.01 -0.75 4.29 4.72 2gk2A1 GLU 98 HB2 0.03 -0.04 0.12 -0.04 2.09 2.15 2gk2A1 GLU 98 HB3 0.01 0.07 0.10 -0.04 1.99 2.13 2gk2A1 GLU 98 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 2gk2A1 GLU 98 HG3 0.02 -0.01 -0.35 -0.04 2.34 1.96 2gk2A1 GLU 99 H -0.01 0.23 0.25 -0.55 8.60 8.53 2gk2A1 GLU 99 HA -0.05 0.36 1.13 -0.75 4.29 4.97 2gk2A1 GLU 99 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.04 2gk2A1 GLU 99 HB3 -0.05 0.05 0.04 -0.04 1.99 1.99 2gk2A1 GLU 99 HG2 -0.07 -0.08 -0.06 -0.04 2.34 2.09 2gk2A1 GLU 99 HG3 -0.04 0.03 -0.10 -0.04 2.34 2.19 2gk2A1 ALA 100 H -0.09 0.62 0.32 -0.55 8.40 8.70 2gk2A1 ALA 100 HA 0.03 0.14 0.58 -0.75 4.34 4.33 2gk2A1 ALA 100 HB3 0.02 0.00 -0.22 -0.04 1.41 1.17 2gk2A1 THR 101 H 0.10 0.29 0.25 -0.55 8.28 8.37 2gk2A1 THR 101 HA 0.26 0.50 0.97 -0.75 4.39 5.36 2gk2A1 THR 101 HB 0.13 -0.06 0.09 -0.04 4.32 4.45 2gk2A1 THR 101 HG23 0.29 0.01 -0.03 -0.04 1.22 1.45 2gk2A1 GLY 102 H 0.28 0.03 0.10 -0.55 8.43 8.29 2gk2A1 GLY 102 HA2 0.39 -0.00 0.20 -0.51 4.01 4.08 2gk2A1 GLY 102 HA3 0.43 0.64 0.60 -0.51 4.01 5.17 2gk2A1 GLN 103 H 0.26 0.17 0.21 -0.55 8.47 8.56 2gk2A1 GLN 103 HA -0.09 0.35 0.90 -0.75 4.36 4.77 2gk2A1 GLN 103 HB2 0.02 -0.04 -0.20 -0.04 2.15 1.88 2gk2A1 GLN 103 HB3 0.23 -0.04 0.04 -0.04 2.02 2.21 2gk2A1 GLN 103 HG2 -0.43 0.08 -0.06 -0.04 2.40 1.95 2gk2A1 GLN 103 HG3 -1.34 -0.01 -0.10 -0.04 2.39 0.90 2gk2A1 GLN 103 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.89 2gk2A1 GLN 103 HE22 -0.24 0.03 -0.08 -0.04 7.69 7.36 2gk2A1 PHE 104 H -0.40 0.67 0.35 -0.55 8.34 8.41 2gk2A1 PHE 104 HA -0.94 0.09 0.27 -0.75 4.62 3.29 2gk2A1 PHE 104 HB2 -0.29 0.22 0.19 -0.04 3.15 3.23 2gk2A1 PHE 104 HB3 -0.21 -0.05 0.08 -0.04 3.06 2.85 2gk2A1 PHE 104 HD2 -0.21 -0.07 -0.40 -0.04 7.28 6.56 2gk2A1 PHE 104 HE2 -0.74 -0.07 -0.27 -0.04 7.38 6.26 2gk2A1 PHE 104 HZ -0.21 -0.04 -0.15 -0.04 7.32 6.88 2gk2A1 HIS 105 H -0.20 1.03 0.38 -0.55 8.41 9.08 2gk2A1 HIS 105 HA -0.16 0.09 1.10 -0.75 4.63 4.90 2gk2A1 HIS 105 HB2 -0.19 0.01 -0.13 -0.04 3.26 2.90 2gk2A1 HIS 105 HB3 -0.17 -0.00 0.05 -0.04 3.20 3.03 2gk2A1 HIS 105 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 2gk2A1 HIS 105 HE1 0.13 -0.06 -0.16 -0.04 7.75 7.62 2gk2A1 VAL 106 H -0.21 0.14 0.14 -0.55 8.24 7.76 2gk2A1 VAL 106 HA -0.20 0.36 1.10 -0.75 4.13 4.65 2gk2A1 VAL 106 HB -0.10 0.09 -0.17 -0.04 2.12 1.89 2gk2A1 VAL 106 HG13 0.15 0.01 -0.17 -0.04 0.97 0.92 2gk2A1 VAL 106 HG23 -0.11 -0.05 -0.38 -0.04 0.95 0.36 2gk2A1 TYR 107 H -0.44 0.55 0.11 -0.55 8.29 7.95 2gk2A1 TYR 107 HA -0.12 0.27 0.75 -0.75 4.56 4.71 2gk2A1 TYR 107 HB2 0.05 0.02 0.02 -0.04 3.06 3.10 2gk2A1 TYR 107 HB3 0.06 0.05 -0.17 -0.04 2.98 2.88 2gk2A1 TYR 107 HD2 0.02 0.03 -0.13 -0.04 7.15 7.02 2gk2A1 TYR 107 HE2 0.02 0.09 -0.32 -0.04 6.85 6.59