============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 1 1.000 -2.614 58.442 22.676 -99.200 -91.000 TYR 13 0.840 -5.938 39.278 7.647 -99.200 -91.000 PHE 21 1.000 -6.535 54.348 -1.378 -99.200 -91.000 HIS 27 0.900 -0.489 49.636 -10.738 -99.200 -91.000 PHE 33 1.000 4.356 60.924 -16.851 -99.200 -91.000 TRP 38 1.040 7.320 61.300 -22.336 -99.200 -91.000 TRP6 38 1.020 7.240 63.639 -21.976 -99.200 -91.000 PHE 44 1.000 8.825 58.014 -12.385 -99.200 -91.000 PHE 46 1.000 11.998 48.877 -7.184 -99.200 -91.000 TYR 59 0.840 4.930 57.305 10.902 -99.200 -91.000 TYR 63 0.840 0.510 53.732 8.850 -99.200 -91.000 TYR 66 0.840 -2.823 54.036 17.593 -99.200 -91.000 HIS 75 0.900 -18.990 48.419 21.215 -99.200 -91.000 PHE 89 1.000 -9.883 56.097 7.291 -99.200 -91.000 TYR 92 0.840 -9.480 59.246 1.728 -99.200 -91.000 TYR 95 0.840 -3.612 60.215 -3.713 -99.200 -91.000 TYR 102 0.840 3.386 57.987 -5.712 -99.200 -91.000 PHE 106 1.000 7.192 62.459 -11.655 -99.200 -91.000 PHE 112 1.000 8.657 62.956 -17.156 -99.200 -91.000 TYR 124 0.840 10.608 46.511 -2.326 -99.200 -91.000 PHE 132 1.000 7.587 44.864 1.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gakA1 PHE 1 HA 0.27 -0.01 0.20 -0.75 4.62 4.32 1gakA1 PHE 1 HB2 0.06 -0.02 0.03 -0.04 3.15 3.18 1gakA1 PHE 1 HB3 0.12 0.00 -0.03 -0.04 3.06 3.11 1gakA1 PHE 1 HD2 0.02 -0.01 0.03 -0.04 7.28 7.28 1gakA1 PHE 1 HE2 -0.06 0.01 0.01 -0.04 7.38 7.29 1gakA1 PHE 1 HZ -0.04 0.01 0.00 -0.04 7.32 7.26 1gakA1 ASP 2 H 0.16 0.20 0.03 -0.55 8.40 8.24 1gakA1 ASP 2 HA 0.04 0.19 0.91 -0.75 4.63 5.01 1gakA1 ASP 2 HB2 0.08 0.00 0.08 -0.04 2.71 2.84 1gakA1 ASP 2 HB3 0.04 -0.00 0.20 -0.04 2.70 2.90 1gakA1 ASP 3 H 0.04 0.19 -0.06 -0.55 8.40 8.02 1gakA1 ASP 3 HA 0.01 0.25 0.91 -0.75 4.63 5.05 1gakA1 ASP 3 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 1gakA1 ASP 3 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.67 1gakA1 VAL 4 H -0.02 0.10 -0.17 -0.55 8.24 7.60 1gakA1 VAL 4 HA -0.02 0.20 0.96 -0.75 4.13 4.52 1gakA1 VAL 4 HB -0.06 -0.02 -0.00 -0.04 2.12 1.99 1gakA1 VAL 4 HG13 -0.03 0.01 -0.24 -0.04 0.97 0.67 1gakA1 VAL 4 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.75 1gakA1 VAL 5 H -0.02 0.21 0.13 -0.55 8.24 8.02 1gakA1 VAL 5 HA -0.02 0.19 0.91 -0.75 4.13 4.45 1gakA1 VAL 5 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 1gakA1 VAL 5 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1gakA1 VAL 5 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 1gakA1 VAL 6 H -0.02 0.26 0.12 -0.55 8.24 8.05 1gakA1 VAL 6 HA -0.00 0.14 0.97 -0.75 4.13 4.48 1gakA1 VAL 6 HB -0.01 0.06 -0.20 -0.04 2.12 1.92 1gakA1 VAL 6 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.86 1gakA1 VAL 6 HG23 0.00 0.05 -0.16 -0.04 0.95 0.81 1gakA1 SER 7 H -0.01 0.11 0.12 -0.55 8.46 8.14 1gakA1 SER 7 HA -0.02 0.21 0.53 -0.75 4.49 4.46 1gakA1 SER 7 HB2 -0.02 0.02 0.17 -0.04 3.95 4.08 1gakA1 SER 7 HB3 -0.01 0.14 0.13 -0.04 3.93 4.14 1gakA1 ARG 8 H -0.03 0.20 0.20 -0.55 8.46 8.27 1gakA1 ARG 8 HA -0.04 0.18 0.42 -0.75 4.34 4.15 1gakA1 ARG 8 HB2 -0.03 0.06 0.16 -0.04 1.90 2.05 1gakA1 ARG 8 HB3 -0.04 -0.06 0.14 -0.04 1.80 1.80 1gakA1 ARG 8 HG2 -0.03 0.04 0.00 -0.04 1.67 1.64 1gakA1 ARG 8 HG3 -0.05 0.01 -0.12 -0.04 1.67 1.47 1gakA1 ARG 8 HD2 -0.02 -0.05 0.09 -0.04 3.22 3.20 1gakA1 ARG 8 HD3 -0.01 0.01 0.04 -0.04 3.22 3.21 1gakA1 GLN 9 H -0.08 0.08 -0.05 -0.55 8.47 7.87 1gakA1 GLN 9 HA -0.25 0.15 0.38 -0.75 4.36 3.89 1gakA1 GLN 9 HB2 -0.09 0.05 0.10 -0.04 2.15 2.18 1gakA1 GLN 9 HB3 -0.10 -0.05 0.05 -0.04 2.02 1.88 1gakA1 GLN 9 HG2 0.01 0.02 -0.05 -0.04 2.40 2.34 1gakA1 GLN 9 HG3 -0.57 -0.03 -0.11 -0.04 2.39 1.63 1gakA1 GLN 9 HE21 0.05 0.05 -0.00 -0.04 6.97 7.02 1gakA1 GLN 9 HE22 0.19 -0.03 -0.01 -0.04 7.69 7.80 1gakA1 GLU 10 H -0.11 0.03 -0.34 -0.55 8.60 7.64 1gakA1 GLU 10 HA -0.04 0.03 0.38 -0.75 4.29 3.90 1gakA1 GLU 10 HB2 -0.00 0.05 0.06 -0.04 2.09 2.16 1gakA1 GLU 10 HB3 0.07 0.06 0.00 -0.04 1.99 2.08 1gakA1 GLU 10 HG2 0.14 0.02 -0.04 -0.04 2.34 2.42 1gakA1 GLU 10 HG3 0.03 -0.10 0.02 -0.04 2.34 2.25 1gakA1 GLN 11 H -0.08 0.48 -0.32 -0.55 8.47 8.01 1gakA1 GLN 11 HA 0.02 -0.01 0.39 -0.75 4.36 4.00 1gakA1 GLN 11 HB2 -0.03 0.18 0.17 -0.04 2.15 2.43 1gakA1 GLN 11 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 1gakA1 GLN 11 HG2 0.01 -0.08 -0.04 -0.04 2.40 2.25 1gakA1 GLN 11 HG3 -0.02 0.18 -0.10 -0.04 2.39 2.42 1gakA1 GLN 11 HE21 -0.01 0.04 0.01 -0.04 6.97 6.98 1gakA1 GLN 11 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.57 1gakA1 SER 12 H -0.17 0.50 -0.15 -0.55 8.46 8.09 1gakA1 SER 12 HA -0.02 0.08 0.45 -0.75 4.49 4.25 1gakA1 SER 12 HB2 -0.33 0.12 0.20 -0.04 3.95 3.90 1gakA1 SER 12 HB3 -0.09 -0.13 0.03 -0.04 3.93 3.70 1gakA1 TYR 13 H -0.34 0.39 -0.26 -0.55 8.29 7.53 1gakA1 TYR 13 HA 0.03 0.01 0.40 -0.75 4.56 4.25 1gakA1 TYR 13 HB2 0.03 0.15 0.03 -0.04 3.06 3.23 1gakA1 TYR 13 HB3 0.03 -0.05 -0.03 -0.04 2.98 2.89 1gakA1 TYR 13 HD2 0.02 0.00 -0.04 -0.04 7.15 7.09 1gakA1 TYR 13 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.72 1gakA1 VAL 14 H 0.11 0.40 -0.23 -0.55 8.24 7.98 1gakA1 VAL 14 HA 0.10 0.07 0.49 -0.75 4.13 4.04 1gakA1 VAL 14 HB 0.09 0.12 0.12 -0.04 2.12 2.41 1gakA1 VAL 14 HG13 0.10 -0.01 -0.23 -0.04 0.97 0.79 1gakA1 VAL 14 HG23 0.10 0.05 0.05 -0.04 0.95 1.11 1gakA1 GLN 15 H 0.07 0.70 -0.06 -0.55 8.47 8.63 1gakA1 GLN 15 HA 0.07 0.02 0.35 -0.75 4.36 4.04 1gakA1 GLN 15 HB2 0.07 0.01 0.03 -0.04 2.15 2.22 1gakA1 GLN 15 HB3 0.09 0.06 -0.15 -0.04 2.02 1.97 1gakA1 GLN 15 HG2 0.09 -0.05 -0.05 -0.04 2.40 2.35 1gakA1 GLN 15 HG3 0.06 0.16 -0.02 -0.04 2.39 2.55 1gakA1 GLN 15 HE21 0.12 0.49 -0.40 -0.04 6.97 7.15 1gakA1 GLN 15 HE22 0.10 -0.07 -0.20 -0.04 7.69 7.48 1gakA1 ARG 16 H 0.09 0.64 -0.19 -0.55 8.46 8.45 1gakA1 ARG 16 HA 0.08 0.00 0.45 -0.75 4.34 4.11 1gakA1 ARG 16 HB2 0.12 0.09 0.14 -0.04 1.90 2.21 1gakA1 ARG 16 HB3 0.09 -0.04 0.02 -0.04 1.80 1.82 1gakA1 ARG 16 HG2 0.08 -0.17 0.03 -0.04 1.67 1.57 1gakA1 ARG 16 HG3 0.08 0.38 0.10 -0.04 1.67 2.20 1gakA1 ARG 16 HD2 0.15 -0.00 -0.05 -0.04 3.22 3.28 1gakA1 ARG 16 HD3 0.09 0.00 0.00 -0.04 3.22 3.27 1gakA1 GLY 17 H 0.10 0.61 -0.06 -0.55 8.43 8.53 1gakA1 GLY 17 HA2 0.09 -0.02 0.45 -0.51 4.01 4.02 1gakA1 GLY 17 HA3 0.08 0.19 0.45 -0.51 4.01 4.22 1gakA1 MET 18 H 0.05 0.61 -0.23 -0.55 8.47 8.36 1gakA1 MET 18 HA 0.05 0.08 0.34 -0.75 4.52 4.24 1gakA1 MET 18 HB2 -0.06 0.02 0.14 -0.04 2.15 2.21 1gakA1 MET 18 HB3 -0.00 0.10 0.15 -0.04 2.03 2.24 1gakA1 MET 18 HG2 -0.02 0.01 -0.23 -0.04 2.63 2.34 1gakA1 MET 18 HG3 -0.07 -0.09 -0.00 -0.04 2.56 2.35 1gakA1 MET 18 HE3 -0.18 -0.01 -0.19 -0.04 2.10 1.68 1gakA1 VAL 19 H 0.05 0.64 -0.03 -0.55 8.24 8.36 1gakA1 VAL 19 HA 0.04 0.02 0.45 -0.75 4.13 3.88 1gakA1 VAL 19 HB 0.05 0.03 0.15 -0.04 2.12 2.31 1gakA1 VAL 19 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.89 1gakA1 VAL 19 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 1gakA1 ASN 20 H 0.09 0.75 -0.14 -0.55 8.53 8.68 1gakA1 ASN 20 HA 0.08 0.01 0.41 -0.75 4.76 4.50 1gakA1 ASN 20 HB2 0.11 0.08 0.18 -0.04 2.88 3.21 1gakA1 ASN 20 HB3 0.09 -0.08 -0.01 -0.04 2.79 2.75 1gakA1 ASN 20 HD21 0.07 -0.10 -0.06 -0.04 7.03 6.90 1gakA1 ASN 20 HD22 0.08 -0.04 -0.11 -0.04 7.74 7.62 1gakA1 PHE 21 H 0.23 0.61 -0.11 -0.55 8.34 8.51 1gakA1 PHE 21 HA 0.05 -0.01 0.46 -0.75 4.62 4.36 1gakA1 PHE 21 HB2 0.04 -0.01 0.22 -0.04 3.15 3.35 1gakA1 PHE 21 HB3 0.03 0.12 0.24 -0.04 3.06 3.41 1gakA1 PHE 21 HD2 0.04 -0.00 -0.11 -0.04 7.28 7.16 1gakA1 PHE 21 HE2 0.04 0.03 -0.15 -0.04 7.38 7.26 1gakA1 PHE 21 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.31 1gakA1 LEU 22 H 0.19 0.62 -0.07 -0.55 8.37 8.56 1gakA1 LEU 22 HA -0.02 -0.00 0.44 -0.75 4.35 4.00 1gakA1 LEU 22 HB2 0.07 0.08 0.18 -0.04 1.64 1.93 1gakA1 LEU 22 HB3 0.08 -0.07 0.06 -0.04 1.64 1.67 1gakA1 LEU 22 HG 0.25 0.13 0.15 -0.04 1.64 2.13 1gakA1 LEU 22 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 1gakA1 LEU 22 HD23 0.21 0.01 -0.02 -0.04 0.89 1.05 1gakA1 ASP 23 H 0.03 0.75 -0.12 -0.55 8.40 8.52 1gakA1 ASP 23 HA -0.06 -0.02 0.41 -0.75 4.63 4.21 1gakA1 ASP 23 HB2 0.07 0.12 0.19 -0.04 2.71 3.05 1gakA1 ASP 23 HB3 0.13 -0.07 0.01 -0.04 2.70 2.72 1gakA1 GLU 24 H -0.01 0.62 -0.16 -0.55 8.60 8.51 1gakA1 GLU 24 HA 0.12 -0.01 0.48 -0.75 4.29 4.12 1gakA1 GLU 24 HB2 -0.13 0.17 0.24 -0.04 2.09 2.33 1gakA1 GLU 24 HB3 -0.05 -0.07 0.02 -0.04 1.99 1.84 1gakA1 GLU 24 HG2 0.03 -0.08 0.04 -0.04 2.34 2.30 1gakA1 GLU 24 HG3 0.05 0.15 0.10 -0.04 2.34 2.60 1gakA1 GLU 25 H -0.26 0.64 -0.01 -0.55 8.60 8.42 1gakA1 GLU 25 HA -0.10 0.01 0.46 -0.75 4.29 3.90 1gakA1 GLU 25 HB2 -0.12 0.12 0.17 -0.04 2.09 2.21 1gakA1 GLU 25 HB3 0.07 -0.06 0.02 -0.04 1.99 1.98 1gakA1 GLU 25 HG2 -1.10 0.14 0.06 -0.04 2.34 1.39 1gakA1 GLU 25 HG3 -0.69 -0.03 0.00 -0.04 2.34 1.59 1gakA1 MET 26 H 0.00 0.67 -0.19 -0.55 8.47 8.41 1gakA1 MET 26 HA 0.11 -0.03 0.42 -0.75 4.52 4.27 1gakA1 MET 26 HB2 0.06 0.06 0.10 -0.04 2.15 2.33 1gakA1 MET 26 HB3 -0.18 0.17 0.23 -0.04 2.03 2.20 1gakA1 MET 26 HG2 -0.27 -0.07 -0.25 -0.04 2.63 1.99 1gakA1 MET 26 HG3 -0.39 -0.05 -0.01 -0.04 2.56 2.07 1gakA1 MET 26 HE3 -0.67 0.00 -0.01 -0.04 2.10 1.38 1gakA1 HIS 27 H -0.06 0.70 -0.08 -0.55 8.41 8.43 1gakA1 HIS 27 HA 0.01 -0.04 0.40 -0.75 4.63 4.25 1gakA1 HIS 27 HB2 -0.00 0.17 0.18 -0.04 3.26 3.57 1gakA1 HIS 27 HB3 0.01 -0.07 0.07 -0.04 3.20 3.17 1gakA1 HIS 27 HD2 0.01 -0.06 0.03 -0.04 6.97 6.91 1gakA1 HIS 27 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 1gakA1 LYS 28 H 0.07 0.41 -0.61 -0.55 8.42 7.74 1gakA1 LYS 28 HA 0.07 0.02 0.53 -0.75 4.32 4.18 1gakA1 LYS 28 HB2 0.05 0.29 0.19 -0.04 1.87 2.36 1gakA1 LYS 28 HB3 0.04 -0.08 0.03 -0.04 1.79 1.75 1gakA1 LYS 28 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 1gakA1 LYS 28 HG3 0.03 0.24 0.07 -0.04 1.46 1.77 1gakA1 LYS 28 HD2 -0.03 0.00 0.05 -0.04 1.69 1.67 1gakA1 LYS 28 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 1gakA1 LYS 28 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1gakA1 LYS 28 HE3 -0.03 0.04 -0.11 -0.04 2.99 2.85 1gakA1 LEU 29 H 0.09 0.44 0.03 -0.55 8.37 8.39 1gakA1 LEU 29 HA 0.11 0.04 0.54 -0.75 4.35 4.29 1gakA1 LEU 29 HB2 0.10 0.12 0.20 -0.04 1.64 2.01 1gakA1 LEU 29 HB3 0.17 -0.05 0.07 -0.04 1.64 1.79 1gakA1 LEU 29 HG 0.19 0.13 0.08 -0.04 1.64 2.00 1gakA1 LEU 29 HD13 0.33 -0.02 0.00 -0.04 0.93 1.20 1gakA1 LEU 29 HD23 0.17 -0.01 0.01 -0.04 0.89 1.02 1gakA1 VAL 30 H 0.05 0.60 -0.09 -0.55 8.24 8.25 1gakA1 VAL 30 HA 0.06 0.01 0.40 -0.75 4.13 3.84 1gakA1 VAL 30 HB 0.08 0.14 0.13 -0.04 2.12 2.43 1gakA1 VAL 30 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 1gakA1 VAL 30 HG23 -0.07 0.04 -0.01 -0.04 0.95 0.87 1gakA1 LYS 31 H 0.09 0.46 -0.29 -0.55 8.42 8.12 1gakA1 LYS 31 HA 0.07 -0.04 0.41 -0.75 4.32 4.00 1gakA1 LYS 31 HB2 0.06 0.19 0.20 -0.04 1.87 2.29 1gakA1 LYS 31 HB3 0.04 -0.04 -0.03 -0.04 1.79 1.72 1gakA1 LYS 31 HG2 0.05 -0.08 0.08 -0.04 1.46 1.47 1gakA1 LYS 31 HG3 0.06 0.11 0.08 -0.04 1.46 1.67 1gakA1 LYS 31 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 1gakA1 LYS 31 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1gakA1 LYS 31 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 1gakA1 LYS 31 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1gakA1 ARG 32 H 0.08 0.41 -0.46 -0.55 8.46 7.94 1gakA1 ARG 32 HA -0.00 -0.01 0.33 -0.75 4.34 3.90 1gakA1 ARG 32 HB2 0.08 0.19 0.16 -0.04 1.90 2.29 1gakA1 ARG 32 HB3 -0.13 -0.07 0.00 -0.04 1.80 1.57 1gakA1 ARG 32 HG2 0.01 -0.06 0.08 -0.04 1.67 1.66 1gakA1 ARG 32 HG3 0.06 0.11 0.21 -0.04 1.67 2.02 1gakA1 ARG 32 HD2 0.05 0.01 0.06 -0.04 3.22 3.30 1gakA1 ARG 32 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.13 1gakA1 PHE 33 H 0.27 0.35 -0.18 -0.55 8.34 8.22 1gakA1 PHE 33 HA -0.06 0.06 0.51 -0.75 4.62 4.37 1gakA1 PHE 33 HB2 -0.14 0.05 0.17 -0.04 3.15 3.19 1gakA1 PHE 33 HB3 -0.16 0.22 -0.02 -0.04 3.06 3.06 1gakA1 PHE 33 HD2 -0.46 0.19 0.05 -0.04 7.28 7.02 1gakA1 PHE 33 HE2 -1.42 -0.03 -0.02 -0.04 7.38 5.87 1gakA1 PHE 33 HZ -0.88 -0.03 -0.03 -0.04 7.32 6.35 1gakA1 ARG 34 H 0.13 0.41 -0.08 -0.55 8.46 8.36 1gakA1 ARG 34 HA 0.11 -0.04 0.32 -0.75 4.34 3.97 1gakA1 ARG 34 HB2 0.07 0.05 0.18 -0.04 1.90 2.16 1gakA1 ARG 34 HB3 0.06 -0.02 0.01 -0.04 1.80 1.81 1gakA1 ARG 34 HG2 0.08 -0.07 0.01 -0.04 1.67 1.64 1gakA1 ARG 34 HG3 0.08 0.10 -0.04 -0.04 1.67 1.77 1gakA1 ARG 34 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.22 1gakA1 ARG 34 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.21 1gakA1 ASP 35 H 0.05 0.96 0.02 -0.55 8.40 8.88 1gakA1 ASP 35 HA 0.03 -0.01 0.39 -0.75 4.63 4.29 1gakA1 ASP 35 HB2 0.01 0.12 0.07 -0.04 2.71 2.86 1gakA1 ASP 35 HB3 0.01 -0.05 -0.00 -0.04 2.70 2.62 1gakA1 MET 36 H 0.03 0.35 -0.44 -0.55 8.47 7.86 1gakA1 MET 36 HA 0.03 0.03 0.49 -0.75 4.52 4.31 1gakA1 MET 36 HB2 0.09 0.09 0.11 -0.04 2.15 2.40 1gakA1 MET 36 HB3 0.13 -0.07 0.08 -0.04 2.03 2.13 1gakA1 MET 36 HG2 -0.02 -0.07 0.04 -0.04 2.63 2.54 1gakA1 MET 36 HG3 -0.11 0.36 0.13 -0.04 2.56 2.89 1gakA1 MET 36 HE3 -0.64 -0.01 -0.01 -0.04 2.10 1.40 1gakA1 ARG 37 H 0.09 0.50 -0.49 -0.55 8.46 8.00 1gakA1 ARG 37 HA 0.09 0.01 0.32 -0.75 4.34 4.01 1gakA1 ARG 37 HB2 0.03 0.27 0.24 -0.04 1.90 2.41 1gakA1 ARG 37 HB3 0.04 -0.12 0.23 -0.04 1.80 1.90 1gakA1 ARG 37 HG2 0.03 0.16 -0.37 -0.04 1.67 1.45 1gakA1 ARG 37 HG3 0.02 -0.09 -0.05 -0.04 1.67 1.51 1gakA1 ARG 37 HD2 0.03 -0.10 0.05 -0.04 3.22 3.16 1gakA1 ARG 37 HD3 0.05 0.19 0.06 -0.04 3.22 3.47 1gakA1 TRP 38 H 0.28 0.46 -0.28 -0.55 7.97 7.88 1gakA1 TRP 38 HA 0.07 0.14 0.76 -0.75 4.62 4.84 1gakA1 TRP 38 HB2 0.01 0.06 -0.10 -0.04 3.23 3.16 1gakA1 TRP 38 HB3 0.06 -0.03 0.16 -0.04 3.23 3.38 1gakA1 TRP 38 HD1 0.14 0.08 -0.13 -0.04 7.22 7.26 1gakA1 TRP 38 HE1 0.21 -0.04 -0.03 -0.04 10.20 10.30 1gakA1 TRP 38 HE3 -0.05 0.03 -0.00 -0.04 7.59 7.52 1gakA1 TRP 38 HZ2 0.21 -0.03 -0.00 -0.04 7.44 7.58 1gakA1 TRP 38 HZ3 0.08 -0.01 -0.01 -0.04 7.13 7.15 1gakA1 TRP 38 HH2 0.22 -0.02 -0.01 -0.04 7.19 7.34 1gakA1 ASN 39 H 0.25 0.18 -0.32 -0.55 8.53 8.10 1gakA1 ASN 39 HA 0.12 -0.06 0.19 -0.75 4.76 4.26 1gakA1 ASN 39 HB2 0.12 -0.03 -0.02 -0.04 2.88 2.91 1gakA1 ASN 39 HB3 0.08 0.05 -0.04 -0.04 2.79 2.83 1gakA1 ASN 39 HD21 0.07 0.01 -0.00 -0.04 7.03 7.06 1gakA1 ASN 39 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.73 1gakA1 LEU 40 H -0.04 0.03 0.15 -0.55 8.37 7.97 1gakA1 LEU 40 HA -0.44 0.21 0.74 -0.75 4.35 4.10 1gakA1 LEU 40 HB2 -0.22 -0.07 0.16 -0.04 1.64 1.47 1gakA1 LEU 40 HB3 -0.34 -0.01 0.02 -0.04 1.64 1.27 1gakA1 LEU 40 HG -1.22 0.01 0.09 -0.04 1.64 0.47 1gakA1 LEU 40 HD13 -0.46 -0.02 -0.01 -0.04 0.93 0.40 1gakA1 LEU 40 HD23 -1.97 0.02 0.09 -0.04 0.89 -1.02 1gakA1 GLY 41 H -0.11 0.54 0.34 -0.55 8.43 8.65 1gakA1 GLY 41 HA2 0.02 0.09 0.45 -0.51 4.01 4.06 1gakA1 GLY 41 HA3 0.04 0.29 0.49 -0.51 4.01 4.32 1gakA1 PRO 42 HA 0.06 0.08 0.46 -0.51 4.44 4.53 1gakA1 PRO 42 HB2 0.04 0.00 0.01 -0.04 2.28 2.28 1gakA1 PRO 42 HB3 0.04 0.07 0.13 -0.04 2.02 2.22 1gakA1 PRO 42 HG2 0.02 -0.02 0.13 -0.04 2.03 2.11 1gakA1 PRO 42 HG3 0.02 0.06 0.10 -0.04 2.03 2.18 1gakA1 PRO 42 HD2 0.03 0.14 0.25 -0.04 3.68 4.07 1gakA1 PRO 42 HD3 0.03 0.18 0.21 -0.04 3.65 4.03 1gakA1 GLY 43 H 0.05 0.24 -0.20 -0.55 8.43 7.97 1gakA1 GLY 43 HA2 0.06 -0.03 0.35 -0.51 4.01 3.88 1gakA1 GLY 43 HA3 0.03 0.50 0.15 -0.51 4.01 4.19 1gakA1 PHE 44 H 0.15 0.29 -0.40 -0.55 8.34 7.82 1gakA1 PHE 44 HA -0.12 0.03 0.43 -0.75 4.62 4.21 1gakA1 PHE 44 HB2 -0.14 0.13 -0.23 -0.04 3.15 2.88 1gakA1 PHE 44 HB3 -0.18 0.11 0.04 -0.04 3.06 2.99 1gakA1 PHE 44 HD2 -0.29 -0.05 -0.31 -0.04 7.28 6.60 1gakA1 PHE 44 HE2 -0.59 0.09 -0.04 -0.04 7.38 6.79 1gakA1 PHE 44 HZ -2.61 -0.01 -0.03 -0.04 7.32 4.63 1gakA1 VAL 45 H 0.10 0.56 -0.06 -0.55 8.24 8.29 1gakA1 VAL 45 HA -0.09 0.02 0.37 -0.75 4.13 3.67 1gakA1 VAL 45 HB 0.06 0.09 0.09 -0.04 2.12 2.32 1gakA1 VAL 45 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1gakA1 VAL 45 HG23 0.03 0.05 -0.04 -0.04 0.95 0.95 1gakA1 PHE 46 H 0.14 0.57 -0.30 -0.55 8.34 8.20 1gakA1 PHE 46 HA -0.01 0.02 0.40 -0.75 4.62 4.28 1gakA1 PHE 46 HB2 -0.00 -0.00 0.06 -0.04 3.15 3.16 1gakA1 PHE 46 HB3 -0.05 0.12 0.14 -0.04 3.06 3.22 1gakA1 PHE 46 HD2 -0.01 0.09 -0.06 -0.04 7.28 7.26 1gakA1 PHE 46 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.30 1gakA1 PHE 46 HZ -0.41 -0.01 -0.04 -0.04 7.32 6.82 1gakA1 LEU 47 H -0.07 0.49 -0.25 -0.55 8.37 7.98 1gakA1 LEU 47 HA -0.39 -0.02 0.41 -0.75 4.35 3.60 1gakA1 LEU 47 HB2 -0.39 0.19 0.23 -0.04 1.64 1.64 1gakA1 LEU 47 HB3 -0.38 -0.04 -0.00 -0.04 1.64 1.17 1gakA1 LEU 47 HG -0.14 -0.04 0.05 -0.04 1.64 1.47 1gakA1 LEU 47 HD13 0.14 0.06 0.03 -0.04 0.93 1.11 1gakA1 LEU 47 HD23 -0.18 0.00 0.01 -0.04 0.89 0.68 1gakA1 LEU 48 H -0.37 0.45 -0.29 -0.55 8.37 7.62 1gakA1 LEU 48 HA -0.34 0.02 0.49 -0.75 4.35 3.76 1gakA1 LEU 48 HB2 -0.35 0.17 0.16 -0.04 1.64 1.57 1gakA1 LEU 48 HB3 -0.71 -0.06 0.03 -0.04 1.64 0.85 1gakA1 LEU 48 HG -0.61 0.25 0.02 -0.04 1.64 1.25 1gakA1 LEU 48 HD13 -0.32 -0.02 -0.04 -0.04 0.93 0.51 1gakA1 LEU 48 HD23 -0.92 -0.02 0.00 -0.04 0.89 -0.08 1gakA1 LYS 49 H -0.22 0.59 -0.04 -0.55 8.42 8.20 1gakA1 LYS 49 HA -0.08 -0.00 0.47 -0.75 4.32 3.95 1gakA1 LYS 49 HB2 -0.12 0.11 0.19 -0.04 1.87 2.00 1gakA1 LYS 49 HB3 -0.02 0.00 0.04 -0.04 1.79 1.78 1gakA1 LYS 49 HG2 -0.07 -0.05 0.06 -0.04 1.46 1.35 1gakA1 LYS 49 HG3 -0.11 0.12 0.06 -0.04 1.46 1.49 1gakA1 LYS 49 HD2 0.06 -0.05 -0.03 -0.04 1.69 1.62 1gakA1 LYS 49 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.67 1gakA1 LYS 49 HE2 0.07 0.06 0.07 -0.04 2.99 3.15 1gakA1 LYS 49 HE3 0.07 -0.06 0.04 -0.04 2.99 2.99 1gakA1 LYS 50 H -0.37 0.60 -0.23 -0.55 8.42 7.86 1gakA1 LYS 50 HA 0.01 0.01 0.46 -0.75 4.32 4.04 1gakA1 LYS 50 HB2 -0.81 0.05 0.08 -0.04 1.87 1.14 1gakA1 LYS 50 HB3 -0.37 0.17 0.12 -0.04 1.79 1.66 1gakA1 LYS 50 HG2 -0.17 -0.01 -0.13 -0.04 1.46 1.11 1gakA1 LYS 50 HG3 -0.17 -0.05 0.04 -0.04 1.46 1.24 1gakA1 LYS 50 HD2 -0.57 -0.01 -0.03 -0.04 1.69 1.04 1gakA1 LYS 50 HD3 -0.23 0.02 -0.02 -0.04 1.68 1.40 1gakA1 LYS 50 HE2 -0.12 0.00 -0.03 -0.04 2.99 2.80 1gakA1 LYS 50 HE3 -0.30 -0.01 -0.02 -0.04 2.99 2.62 1gakA1 VAL 51 H -0.13 0.46 -0.22 -0.55 8.24 7.81 1gakA1 VAL 51 HA -0.05 -0.01 0.42 -0.75 4.13 3.74 1gakA1 VAL 51 HB 0.16 0.21 0.20 -0.04 2.12 2.65 1gakA1 VAL 51 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1gakA1 VAL 51 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 1gakA1 ASN 52 H 0.01 0.48 -0.23 -0.55 8.53 8.24 1gakA1 ASN 52 HA -0.00 -0.02 0.38 -0.75 4.76 4.36 1gakA1 ASN 52 HB2 -0.02 0.21 0.19 -0.04 2.88 3.21 1gakA1 ASN 52 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 1gakA1 ASN 52 HD21 0.08 0.01 -0.21 -0.04 7.03 6.86 1gakA1 ASN 52 HD22 -0.00 -0.00 -0.09 -0.04 7.74 7.60 1gakA1 ARG 53 H -0.10 0.56 -0.07 -0.55 8.46 8.30 1gakA1 ARG 53 HA -0.23 0.03 0.53 -0.75 4.34 3.91 1gakA1 ARG 53 HB2 -0.23 0.05 0.15 -0.04 1.90 1.82 1gakA1 ARG 53 HB3 -0.97 -0.04 0.03 -0.04 1.80 0.78 1gakA1 ARG 53 HG2 -0.48 -0.04 0.03 -0.04 1.67 1.14 1gakA1 ARG 53 HG3 -0.18 -0.06 0.04 -0.04 1.67 1.43 1gakA1 ARG 53 HD2 -0.04 0.09 -0.19 -0.04 3.22 3.03 1gakA1 ARG 53 HD3 -0.42 -0.02 -0.07 -0.04 3.22 2.66 1gakA1 GLU 54 H -0.09 0.75 -0.06 -0.55 8.60 8.65 1gakA1 GLU 54 HA -0.09 0.02 0.49 -0.75 4.29 3.95 1gakA1 GLU 54 HB2 -0.06 0.08 0.11 -0.04 2.09 2.18 1gakA1 GLU 54 HB3 -0.06 -0.07 0.07 -0.04 1.99 1.89 1gakA1 GLU 54 HG2 -0.02 -0.07 0.01 -0.04 2.34 2.22 1gakA1 GLU 54 HG3 -0.05 0.37 0.12 -0.04 2.34 2.73 1gakA1 ARG 55 H -0.04 0.57 -0.24 -0.55 8.46 8.19 1gakA1 ARG 55 HA -0.00 -0.00 0.45 -0.75 4.34 4.03 1gakA1 ARG 55 HB2 -0.02 0.04 0.09 -0.04 1.90 1.96 1gakA1 ARG 55 HB3 -0.00 0.12 0.14 -0.04 1.80 2.01 1gakA1 ARG 55 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 1gakA1 ARG 55 HG3 0.10 -0.01 -0.20 -0.04 1.67 1.52 1gakA1 ARG 55 HD2 0.09 -0.04 0.11 -0.04 3.22 3.34 1gakA1 ARG 55 HD3 0.04 0.00 -0.01 -0.04 3.22 3.22 1gakA1 MET 56 H -0.01 0.53 -0.12 -0.55 8.47 8.32 1gakA1 MET 56 HA 0.19 -0.03 0.36 -0.75 4.52 4.28 1gakA1 MET 56 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 1gakA1 MET 56 HB3 -0.06 0.16 0.20 -0.04 2.03 2.28 1gakA1 MET 56 HG2 0.10 -0.10 0.01 -0.04 2.63 2.60 1gakA1 MET 56 HG3 0.02 0.02 0.06 -0.04 2.56 2.62 1gakA1 MET 56 HE3 -0.10 0.02 0.02 -0.04 2.10 2.00 1gakA1 MET 57 H -0.04 0.49 -0.29 -0.55 8.47 8.09 1gakA1 MET 57 HA 0.03 0.03 0.46 -0.75 4.52 4.28 1gakA1 MET 57 HB2 -0.06 0.04 0.15 -0.04 2.15 2.25 1gakA1 MET 57 HB3 -0.01 -0.08 0.04 -0.04 2.03 1.94 1gakA1 MET 57 HG2 0.02 0.19 0.04 -0.04 2.63 2.84 1gakA1 MET 57 HG3 -0.19 0.15 0.06 -0.04 2.56 2.55 1gakA1 MET 57 HE3 -0.16 -0.00 -0.17 -0.04 2.10 1.72 1gakA1 ARG 58 H -0.06 0.48 -0.26 -0.55 8.46 8.06 1gakA1 ARG 58 HA -0.24 -0.05 0.43 -0.75 4.34 3.72 1gakA1 ARG 58 HB2 -0.21 0.12 0.20 -0.04 1.90 1.98 1gakA1 ARG 58 HB3 -0.25 0.16 0.19 -0.04 1.80 1.86 1gakA1 ARG 58 HG2 -1.05 -0.01 -0.03 -0.04 1.67 0.55 1gakA1 ARG 58 HG3 -1.22 -0.10 -0.10 -0.04 1.67 0.21 1gakA1 ARG 58 HD2 -0.32 -0.06 0.04 -0.04 3.22 2.84 1gakA1 ARG 58 HD3 -0.22 0.05 0.05 -0.04 3.22 3.06 1gakA1 TYR 59 H -0.14 0.38 -0.23 -0.55 8.29 7.75 1gakA1 TYR 59 HA -0.19 0.11 0.90 -0.75 4.56 4.63 1gakA1 TYR 59 HB2 -1.21 0.07 0.08 -0.04 3.06 1.96 1gakA1 TYR 59 HB3 -0.42 -0.10 0.17 -0.04 2.98 2.59 1gakA1 TYR 59 HD2 -0.07 0.02 -0.01 -0.04 7.15 7.04 1gakA1 TYR 59 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1gakA1 CYS 60 H -0.04 0.54 -0.35 -0.55 8.50 8.11 1gakA1 CYS 60 HA 0.25 0.09 0.30 -0.75 4.58 4.48 1gakA1 CYS 60 HB2 0.08 0.26 0.19 -0.04 2.97 3.45 1gakA1 CYS 60 HB3 0.04 -0.22 0.03 -0.04 2.97 2.77 1gakA1 MET 61 H -0.01 0.08 -0.38 -0.55 8.47 7.61 1gakA1 MET 61 HA -0.00 0.11 0.39 -0.75 4.52 4.27 1gakA1 MET 61 HB2 -0.01 -0.16 0.09 -0.04 2.15 2.02 1gakA1 MET 61 HB3 -0.03 0.08 -0.06 -0.04 2.03 1.97 1gakA1 MET 61 HG2 -0.00 0.19 0.01 -0.04 2.63 2.78 1gakA1 MET 61 HG3 -0.01 0.01 0.10 -0.04 2.56 2.62 1gakA1 MET 61 HE3 -0.03 0.00 0.04 -0.04 2.10 2.07 1gakA1 ASP 62 H -0.05 0.14 -0.21 -0.55 8.40 7.74 1gakA1 ASP 62 HA -0.21 0.07 0.48 -0.75 4.63 4.21 1gakA1 ASP 62 HB2 -0.07 0.11 0.15 -0.04 2.71 2.86 1gakA1 ASP 62 HB3 0.21 0.01 -0.02 -0.04 2.70 2.86 1gakA1 TYR 63 H -0.06 0.64 -0.06 -0.55 8.29 8.26 1gakA1 TYR 63 HA 0.13 0.02 0.35 -0.75 4.56 4.31 1gakA1 TYR 63 HB2 0.07 0.10 0.06 -0.04 3.06 3.26 1gakA1 TYR 63 HB3 0.08 -0.04 -0.04 -0.04 2.98 2.94 1gakA1 TYR 63 HD2 0.09 0.02 -0.08 -0.04 7.15 7.14 1gakA1 TYR 63 HE2 0.07 0.10 -0.03 -0.04 6.85 6.95 1gakA1 ALA 64 H 0.13 0.56 -0.24 -0.55 8.40 8.31 1gakA1 ALA 64 HA 0.10 0.01 0.44 -0.75 4.34 4.14 1gakA1 ALA 64 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1gakA1 ARG 65 H -0.06 0.62 -0.06 -0.55 8.46 8.40 1gakA1 ARG 65 HA -0.08 -0.03 0.36 -0.75 4.34 3.84 1gakA1 ARG 65 HB2 -0.18 0.03 0.14 -0.04 1.90 1.85 1gakA1 ARG 65 HB3 -0.43 0.04 0.28 -0.04 1.80 1.65 1gakA1 ARG 65 HG2 -0.80 0.01 -0.15 -0.04 1.67 0.69 1gakA1 ARG 65 HG3 -0.22 -0.10 -0.05 -0.04 1.67 1.25 1gakA1 ARG 65 HD2 -0.33 -0.03 0.04 -0.04 3.22 2.86 1gakA1 ARG 65 HD3 -0.21 0.03 0.09 -0.04 3.22 3.08 1gakA1 TYR 66 H -0.14 0.78 0.01 -0.55 8.29 8.39 1gakA1 TYR 66 HA 0.02 -0.01 0.45 -0.75 4.56 4.27 1gakA1 TYR 66 HB2 0.09 0.14 0.08 -0.04 3.06 3.32 1gakA1 TYR 66 HB3 0.05 -0.04 0.06 -0.04 2.98 3.01 1gakA1 TYR 66 HD2 0.02 -0.03 -0.02 -0.04 7.15 7.08 1gakA1 TYR 66 HE2 0.02 -0.03 0.03 -0.04 6.85 6.83 1gakA1 SER 67 H 0.14 0.44 -0.40 -0.55 8.46 8.09 1gakA1 SER 67 HA 0.11 0.03 0.50 -0.75 4.49 4.37 1gakA1 SER 67 HB2 0.10 0.09 0.20 -0.04 3.95 4.30 1gakA1 SER 67 HB3 0.08 -0.11 0.01 -0.04 3.93 3.88 1gakA1 LYS 68 H 0.05 0.62 -0.09 -0.55 8.42 8.44 1gakA1 LYS 68 HA 0.03 -0.02 0.42 -0.75 4.32 4.00 1gakA1 LYS 68 HB2 0.03 -0.03 0.09 -0.04 1.87 1.92 1gakA1 LYS 68 HB3 0.01 0.14 0.08 -0.04 1.79 1.98 1gakA1 LYS 68 HG2 0.00 0.01 -0.12 -0.04 1.46 1.31 1gakA1 LYS 68 HG3 0.02 -0.07 0.06 -0.04 1.46 1.43 1gakA1 LYS 68 HD2 0.02 -0.13 0.03 -0.04 1.69 1.57 1gakA1 LYS 68 HD3 0.00 0.07 -0.08 -0.04 1.68 1.63 1gakA1 LYS 68 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1gakA1 LYS 68 HE3 0.01 -0.05 0.04 -0.04 2.99 2.95 1gakA1 LYS 69 H 0.05 0.51 -0.25 -0.55 8.42 8.17 1gakA1 LYS 69 HA 0.01 -0.00 0.39 -0.75 4.32 3.96 1gakA1 LYS 69 HB2 0.11 0.19 0.12 -0.04 1.87 2.24 1gakA1 LYS 69 HB3 0.14 0.07 0.12 -0.04 1.79 2.08 1gakA1 LYS 69 HG2 0.03 -0.04 -0.02 -0.04 1.46 1.39 1gakA1 LYS 69 HG3 0.14 -0.02 -0.07 -0.04 1.46 1.47 1gakA1 LYS 69 HD2 0.07 0.02 -0.07 -0.04 1.69 1.67 1gakA1 LYS 69 HD3 0.01 -0.04 -0.17 -0.04 1.68 1.44 1gakA1 LYS 69 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 1gakA1 LYS 69 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.85 1gakA1 ILE 70 H 0.06 0.71 -0.02 -0.55 8.25 8.45 1gakA1 ILE 70 HA -0.00 -0.01 0.36 -0.75 4.18 3.77 1gakA1 ILE 70 HB 0.03 0.06 0.15 -0.04 1.89 2.09 1gakA1 ILE 70 HG12 -0.07 -0.01 -0.01 -0.04 1.49 1.36 1gakA1 ILE 70 HG13 -0.05 -0.02 -0.08 -0.04 1.21 1.02 1gakA1 ILE 70 HG23 -0.00 0.05 0.06 -0.04 0.93 1.00 1gakA1 ILE 70 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 1gakA1 LEU 71 H 0.00 0.40 -0.37 -0.55 8.37 7.86 1gakA1 LEU 71 HA -0.03 -0.01 0.33 -0.75 4.35 3.90 1gakA1 LEU 71 HB2 -0.00 0.11 0.09 -0.04 1.64 1.80 1gakA1 LEU 71 HB3 -0.01 0.09 -0.16 -0.04 1.64 1.51 1gakA1 LEU 71 HG 0.00 0.25 0.05 -0.04 1.64 1.90 1gakA1 LEU 71 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 1gakA1 LEU 71 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1gakA1 GLN 72 H -0.02 0.49 -0.13 -0.55 8.47 8.26 1gakA1 GLN 72 HA -0.10 0.03 0.45 -0.75 4.36 3.99 1gakA1 GLN 72 HB2 -0.05 0.10 0.19 -0.04 2.15 2.35 1gakA1 GLN 72 HB3 -0.09 -0.07 0.06 -0.04 2.02 1.88 1gakA1 GLN 72 HG2 -0.04 -0.08 0.05 -0.04 2.40 2.29 1gakA1 GLN 72 HG3 -0.02 0.40 0.17 -0.04 2.39 2.89 1gakA1 GLN 72 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 1gakA1 GLN 72 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 1gakA1 LEU 73 H -0.04 0.70 -0.01 -0.55 8.37 8.47 1gakA1 LEU 73 HA -0.05 -0.01 0.37 -0.75 4.35 3.90 1gakA1 LEU 73 HB2 -0.02 0.05 0.14 -0.04 1.64 1.76 1gakA1 LEU 73 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 1gakA1 LEU 73 HG -0.02 -0.03 0.02 -0.04 1.64 1.58 1gakA1 LEU 73 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 1gakA1 LEU 73 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 1gakA1 LYS 74 H -0.02 0.60 -0.25 -0.55 8.42 8.19 1gakA1 LYS 74 HA 0.06 0.07 0.62 -0.75 4.32 4.32 1gakA1 LYS 74 HB2 -0.01 0.07 0.09 -0.04 1.87 1.97 1gakA1 LYS 74 HB3 0.00 -0.07 0.12 -0.04 1.79 1.79 1gakA1 LYS 74 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 1gakA1 LYS 74 HG3 -0.04 -0.07 -0.01 -0.04 1.46 1.29 1gakA1 LYS 74 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 1gakA1 LYS 74 HD3 0.00 0.06 0.02 -0.04 1.68 1.72 1gakA1 LYS 74 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1gakA1 LYS 74 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.89 1gakA1 HIS 75 H -0.09 0.49 -0.55 -0.55 8.41 7.73 1gakA1 HIS 75 HA -0.01 0.03 0.34 -0.75 4.63 4.24 1gakA1 HIS 75 HB2 -0.02 0.15 -0.21 -0.04 3.26 3.15 1gakA1 HIS 75 HB3 -0.01 -0.11 0.26 -0.04 3.20 3.29 1gakA1 HIS 75 HD2 -0.01 -0.07 0.03 -0.04 6.97 6.88 1gakA1 HIS 75 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.67 1gakA1 LEU 76 H -0.01 0.73 -0.00 -0.55 8.37 8.53 1gakA1 LEU 76 HA 0.01 0.16 0.84 -0.75 4.35 4.61 1gakA1 LEU 76 HB2 -0.02 -0.06 0.01 -0.04 1.64 1.54 1gakA1 LEU 76 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.59 1gakA1 LEU 76 HG 0.00 0.03 -0.26 -0.04 1.64 1.37 1gakA1 LEU 76 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 1gakA1 LEU 76 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 1gakA1 PRO 77 HA -0.01 0.07 0.41 -0.51 4.44 4.40 1gakA1 PRO 77 HB2 -0.01 -0.06 -0.06 -0.04 2.28 2.10 1gakA1 PRO 77 HB3 -0.00 0.07 0.08 -0.04 2.02 2.12 1gakA1 PRO 77 HG2 -0.01 -0.07 0.04 -0.04 2.03 1.94 1gakA1 PRO 77 HG3 -0.01 0.04 0.05 -0.04 2.03 2.08 1gakA1 PRO 77 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1gakA1 PRO 77 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 1gakA1 VAL 78 H -0.00 0.19 0.12 -0.55 8.24 7.99 1gakA1 VAL 78 HA 0.01 0.13 0.81 -0.75 4.13 4.32 1gakA1 VAL 78 HB 0.01 -0.02 0.21 -0.04 2.12 2.28 1gakA1 VAL 78 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 1gakA1 VAL 78 HG23 -0.01 0.06 -0.06 -0.04 0.95 0.90 1gakA1 ASN 79 H -0.01 0.18 0.12 -0.55 8.53 8.27 1gakA1 ASN 79 HA 0.01 0.21 0.63 -0.75 4.76 4.86 1gakA1 ASN 79 HB2 -0.07 -0.11 0.18 -0.04 2.88 2.84 1gakA1 ASN 79 HB3 -0.02 0.20 -0.13 -0.04 2.79 2.80 1gakA1 ASN 79 HD21 -0.03 0.09 -0.12 -0.04 7.03 6.93 1gakA1 ASN 79 HD22 -0.02 0.08 -0.22 -0.04 7.74 7.55 1gakA1 LYS 80 H -0.24 0.23 0.15 -0.55 8.42 8.00 1gakA1 LYS 80 HA -1.21 0.09 0.40 -0.75 4.32 2.85 1gakA1 LYS 80 HB2 -0.91 0.05 0.13 -0.04 1.87 1.10 1gakA1 LYS 80 HB3 -0.33 -0.01 0.15 -0.04 1.79 1.56 1gakA1 LYS 80 HG2 -0.28 0.03 -0.24 -0.04 1.46 0.92 1gakA1 LYS 80 HG3 -0.73 -0.00 0.04 -0.04 1.46 0.73 1gakA1 LYS 80 HD2 -0.12 0.01 0.01 -0.04 1.69 1.55 1gakA1 LYS 80 HD3 -0.14 0.01 -0.00 -0.04 1.68 1.50 1gakA1 LYS 80 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 1gakA1 LYS 80 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1gakA1 LYS 81 H -0.15 0.09 -0.11 -0.55 8.42 7.70 1gakA1 LYS 81 HA -0.09 0.13 0.41 -0.75 4.32 4.02 1gakA1 LYS 81 HB2 -0.07 0.02 0.09 -0.04 1.87 1.86 1gakA1 LYS 81 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 1gakA1 LYS 81 HG2 -0.03 0.03 -0.19 -0.04 1.46 1.23 1gakA1 LYS 81 HG3 -0.04 0.02 0.03 -0.04 1.46 1.43 1gakA1 LYS 81 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.64 1gakA1 LYS 81 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 1gakA1 LYS 81 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1gakA1 LYS 81 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 1gakA1 THR 82 H -0.06 0.02 -0.18 -0.55 8.28 7.52 1gakA1 THR 82 HA -0.02 0.13 0.50 -0.75 4.39 4.24 1gakA1 THR 82 HB -0.02 0.08 0.06 -0.04 4.32 4.40 1gakA1 THR 82 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.17 1gakA1 LEU 83 H -0.02 0.59 -0.06 -0.55 8.37 8.33 1gakA1 LEU 83 HA 0.06 0.09 0.47 -0.75 4.35 4.21 1gakA1 LEU 83 HB2 0.14 0.04 0.07 -0.04 1.64 1.85 1gakA1 LEU 83 HB3 0.18 -0.00 -0.04 -0.04 1.64 1.73 1gakA1 LEU 83 HG 0.07 -0.07 0.03 -0.04 1.64 1.62 1gakA1 LEU 83 HD13 0.23 -0.00 -0.09 -0.04 0.93 1.02 1gakA1 LEU 83 HD23 0.07 0.02 -0.07 -0.04 0.89 0.87 1gakA1 THR 84 H -0.02 0.57 -0.15 -0.55 8.28 8.13 1gakA1 THR 84 HA 0.09 0.20 0.43 -0.75 4.39 4.36 1gakA1 THR 84 HB -0.02 0.08 0.17 -0.04 4.32 4.51 1gakA1 THR 84 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 1gakA1 LYS 85 H 0.00 0.40 -0.24 -0.55 8.42 8.03 1gakA1 LYS 85 HA 0.02 0.03 0.46 -0.75 4.32 4.08 1gakA1 LYS 85 HB2 -0.01 0.11 0.16 -0.04 1.87 2.09 1gakA1 LYS 85 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.74 1gakA1 LYS 85 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1gakA1 LYS 85 HG3 -0.01 0.18 0.12 -0.04 1.46 1.71 1gakA1 LYS 85 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1gakA1 LYS 85 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1gakA1 LYS 85 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1gakA1 LYS 85 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1gakA1 MET 86 H 0.03 0.47 -0.18 -0.55 8.47 8.25 1gakA1 MET 86 HA 0.09 0.03 0.48 -0.75 4.52 4.37 1gakA1 MET 86 HB2 0.06 0.07 0.18 -0.04 2.15 2.42 1gakA1 MET 86 HB3 0.10 -0.05 0.06 -0.04 2.03 2.10 1gakA1 MET 86 HG2 0.00 0.19 0.08 -0.04 2.63 2.86 1gakA1 MET 86 HG3 0.03 0.09 0.05 -0.04 2.56 2.68 1gakA1 MET 86 HE3 0.06 -0.02 0.06 -0.04 2.10 2.16 1gakA1 GLY 87 H 0.07 0.54 -0.24 -0.55 8.43 8.25 1gakA1 GLY 87 HA2 0.03 0.02 0.45 -0.51 4.01 3.99 1gakA1 GLY 87 HA3 0.05 0.12 0.44 -0.51 4.01 4.11 1gakA1 ARG 88 H 0.04 0.49 -0.18 -0.55 8.46 8.26 1gakA1 ARG 88 HA 0.01 0.13 0.33 -0.75 4.34 4.06 1gakA1 ARG 88 HB2 0.01 0.13 0.17 -0.04 1.90 2.18 1gakA1 ARG 88 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.74 1gakA1 ARG 88 HG2 0.14 0.10 0.15 -0.04 1.67 2.02 1gakA1 ARG 88 HG3 0.07 0.20 0.14 -0.04 1.67 2.04 1gakA1 ARG 88 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.21 1gakA1 ARG 88 HD3 0.05 -0.02 0.01 -0.04 3.22 3.21 1gakA1 PHE 89 H 0.09 0.49 -0.29 -0.55 8.34 8.08 1gakA1 PHE 89 HA -0.18 0.00 0.46 -0.75 4.62 4.14 1gakA1 PHE 89 HB2 -0.09 0.01 0.11 -0.04 3.15 3.14 1gakA1 PHE 89 HB3 -0.05 0.14 0.21 -0.04 3.06 3.32 1gakA1 PHE 89 HD2 -0.06 0.03 -0.03 -0.04 7.28 7.17 1gakA1 PHE 89 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 1gakA1 PHE 89 HZ 0.04 0.00 -0.01 -0.04 7.32 7.31 1gakA1 VAL 90 H -0.01 0.60 -0.11 -0.55 8.24 8.18 1gakA1 VAL 90 HA -0.27 -0.00 0.45 -0.75 4.13 3.56 1gakA1 VAL 90 HB -0.19 0.13 0.16 -0.04 2.12 2.19 1gakA1 VAL 90 HG13 -0.64 -0.03 -0.08 -0.04 0.97 0.18 1gakA1 VAL 90 HG23 0.08 0.08 0.05 -0.04 0.95 1.12 1gakA1 GLY 91 H -0.16 0.60 -0.16 -0.55 8.43 8.16 1gakA1 GLY 91 HA2 -0.03 -0.01 0.42 -0.51 4.01 3.88 1gakA1 GLY 91 HA3 0.08 0.09 0.35 -0.51 4.01 4.02 1gakA1 TYR 92 H -0.56 0.51 -0.23 -0.55 8.29 7.46 1gakA1 TYR 92 HA -0.17 -0.01 0.44 -0.75 4.56 4.06 1gakA1 TYR 92 HB2 -0.86 -0.01 0.12 -0.04 3.06 2.28 1gakA1 TYR 92 HB3 -0.58 0.18 0.25 -0.04 2.98 2.78 1gakA1 TYR 92 HD2 -0.23 0.03 -0.01 -0.04 7.15 6.90 1gakA1 TYR 92 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 1gakA1 ARG 93 H -0.42 0.62 -0.04 -0.55 8.46 8.06 1gakA1 ARG 93 HA -0.42 -0.01 0.42 -0.75 4.34 3.58 1gakA1 ARG 93 HB2 -0.29 0.12 0.16 -0.04 1.90 1.85 1gakA1 ARG 93 HB3 -0.20 -0.07 0.06 -0.04 1.80 1.55 1gakA1 ARG 93 HG2 -1.19 0.28 0.11 -0.04 1.67 0.83 1gakA1 ARG 93 HG3 -0.48 -0.06 0.01 -0.04 1.67 1.11 1gakA1 ARG 93 HD2 -0.26 -0.02 0.02 -0.04 3.22 2.92 1gakA1 ARG 93 HD3 -0.22 -0.02 0.01 -0.04 3.22 2.96 1gakA1 ASN 94 H -0.16 0.50 -0.45 -0.55 8.53 7.88 1gakA1 ASN 94 HA -0.07 0.05 0.77 -0.75 4.76 4.76 1gakA1 ASN 94 HB2 -0.08 0.20 0.11 -0.04 2.88 3.06 1gakA1 ASN 94 HB3 -0.03 -0.12 0.13 -0.04 2.79 2.73 1gakA1 ASN 94 HD21 0.05 -0.07 -0.06 -0.04 7.03 6.90 1gakA1 ASN 94 HD22 -0.17 0.42 0.03 -0.04 7.74 7.99 1gakA1 TYR 95 H -0.00 0.56 -0.31 -0.55 8.29 7.99 1gakA1 TYR 95 HA -0.05 0.03 0.38 -0.75 4.56 4.16 1gakA1 TYR 95 HB2 0.07 0.11 0.19 -0.04 3.06 3.40 1gakA1 TYR 95 HB3 -0.13 0.02 0.12 -0.04 2.98 2.95 1gakA1 TYR 95 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.07 1gakA1 TYR 95 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1gakA1 GLY 96 H -0.06 0.25 -0.17 -0.55 8.43 7.91 1gakA1 GLY 96 HA2 -0.17 0.06 0.41 -0.51 4.01 3.80 1gakA1 GLY 96 HA3 -0.09 0.08 0.28 -0.51 4.01 3.77 1gakA1 VAL 97 H -0.10 0.18 -0.21 -0.55 8.24 7.56 1gakA1 VAL 97 HA -0.08 0.03 0.43 -0.75 4.13 3.75 1gakA1 VAL 97 HB -0.05 0.18 0.16 -0.04 2.12 2.37 1gakA1 VAL 97 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.79 1gakA1 VAL 97 HG23 -0.02 -0.00 0.05 -0.04 0.95 0.94 1gakA1 ILE 98 H -0.20 0.63 -0.09 -0.55 8.25 8.05 1gakA1 ILE 98 HA -0.30 -0.00 0.40 -0.75 4.18 3.53 1gakA1 ILE 98 HB -0.34 0.12 0.19 -0.04 1.89 1.81 1gakA1 ILE 98 HG12 -0.11 0.10 0.05 -0.04 1.49 1.50 1gakA1 ILE 98 HG13 -0.06 0.00 -0.03 -0.04 1.21 1.08 1gakA1 ILE 98 HG23 -0.74 -0.02 -0.12 -0.04 0.93 0.01 1gakA1 ILE 98 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.66 1gakA1 ARG 99 H -0.53 0.63 -0.11 -0.55 8.46 7.90 1gakA1 ARG 99 HA -0.47 -0.01 0.39 -0.75 4.34 3.49 1gakA1 ARG 99 HB2 -0.33 0.13 0.17 -0.04 1.90 1.83 1gakA1 ARG 99 HB3 -0.19 -0.05 0.04 -0.04 1.80 1.56 1gakA1 ARG 99 HG2 -1.33 0.18 0.10 -0.04 1.67 0.58 1gakA1 ARG 99 HG3 -0.62 -0.04 0.01 -0.04 1.67 0.99 1gakA1 ARG 99 HD2 -0.26 -0.04 0.01 -0.04 3.22 2.88 1gakA1 ARG 99 HD3 -0.20 0.00 -0.01 -0.04 3.22 2.98 1gakA1 GLU 100 H -0.19 0.46 -0.25 -0.55 8.60 8.08 1gakA1 GLU 100 HA -0.04 0.01 0.51 -0.75 4.29 4.02 1gakA1 GLU 100 HB2 -0.08 0.17 0.20 -0.04 2.09 2.34 1gakA1 GLU 100 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.89 1gakA1 GLU 100 HG2 -0.08 0.07 0.07 -0.04 2.34 2.36 1gakA1 GLU 100 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.24 1gakA1 LEU 101 H -0.15 0.52 -0.13 -0.55 8.37 8.07 1gakA1 LEU 101 HA -0.01 0.02 0.56 -0.75 4.35 4.17 1gakA1 LEU 101 HB2 -0.12 0.13 0.16 -0.04 1.64 1.77 1gakA1 LEU 101 HB3 -0.03 -0.06 0.08 -0.04 1.64 1.59 1gakA1 LEU 101 HG -0.07 0.13 0.05 -0.04 1.64 1.70 1gakA1 LEU 101 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.76 1gakA1 LEU 101 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.81 1gakA1 TYR 102 H -0.07 0.52 -0.14 -0.55 8.29 8.06 1gakA1 TYR 102 HA -0.08 0.02 0.45 -0.75 4.56 4.20 1gakA1 TYR 102 HB2 0.05 0.17 0.14 -0.04 3.06 3.38 1gakA1 TYR 102 HB3 0.11 -0.06 0.04 -0.04 2.98 3.03 1gakA1 TYR 102 HD2 -0.05 -0.03 -0.03 -0.04 7.15 7.00 1gakA1 TYR 102 HE2 -0.06 0.02 0.00 -0.04 6.85 6.77 1gakA1 ALA 103 H 0.14 0.38 -0.35 -0.55 8.40 8.02 1gakA1 ALA 103 HA 0.31 -0.01 0.40 -0.75 4.34 4.29 1gakA1 ALA 103 HB3 0.06 0.08 0.14 -0.04 1.41 1.65 1gakA1 ASP 104 H 0.08 0.33 -0.28 -0.55 8.40 7.98 1gakA1 ASP 104 HA 0.06 -0.00 0.43 -0.75 4.63 4.37 1gakA1 ASP 104 HB2 0.01 0.19 0.15 -0.04 2.71 3.02 1gakA1 ASP 104 HB3 0.01 -0.05 0.05 -0.04 2.70 2.67 1gakA1 VAL 105 H 0.04 0.36 -0.35 -0.55 8.24 7.74 1gakA1 VAL 105 HA -0.13 -0.01 0.40 -0.75 4.13 3.64 1gakA1 VAL 105 HB -0.30 0.22 0.21 -0.04 2.12 2.21 1gakA1 VAL 105 HG13 -0.97 -0.01 -0.12 -0.04 0.97 -0.18 1gakA1 VAL 105 HG23 -0.20 0.02 -0.03 -0.04 0.95 0.70 1gakA1 PHE 106 H 0.25 0.44 -0.09 -0.55 8.34 8.38 1gakA1 PHE 106 HA 0.35 0.09 0.41 -0.75 4.62 4.72 1gakA1 PHE 106 HB2 0.13 0.23 0.20 -0.04 3.15 3.67 1gakA1 PHE 106 HB3 0.16 -0.05 -0.04 -0.04 3.06 3.08 1gakA1 PHE 106 HD2 0.28 0.09 -0.02 -0.04 7.28 7.60 1gakA1 PHE 106 HE2 -0.14 -0.03 -0.06 -0.04 7.38 7.11 1gakA1 PHE 106 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.21 1gakA1 ARG 107 H 0.21 0.39 -0.08 -0.55 8.46 8.43 1gakA1 ARG 107 HA 0.09 0.03 0.55 -0.75 4.34 4.25 1gakA1 ARG 107 HB2 0.05 -0.03 0.09 -0.04 1.90 1.97 1gakA1 ARG 107 HB3 0.09 0.01 0.11 -0.04 1.80 1.96 1gakA1 ARG 107 HG2 0.07 0.08 0.11 -0.04 1.67 1.88 1gakA1 ARG 107 HG3 0.04 0.05 -0.26 -0.04 1.67 1.46 1gakA1 ARG 107 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1gakA1 ARG 107 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 1gakA1 ASP 108 H 0.05 0.55 -0.19 -0.55 8.40 8.26 1gakA1 ASP 108 HA 0.01 -0.00 0.46 -0.75 4.63 4.34 1gakA1 ASP 108 HB2 -0.03 0.15 0.23 -0.04 2.71 3.03 1gakA1 ASP 108 HB3 -0.02 -0.10 0.01 -0.04 2.70 2.55 1gakA1 VAL 109 H 0.04 0.46 -0.22 -0.55 8.24 7.97 1gakA1 VAL 109 HA 0.01 0.15 0.77 -0.75 4.13 4.31 1gakA1 VAL 109 HB 0.05 -0.19 0.07 -0.04 2.12 2.00 1gakA1 VAL 109 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.86 1gakA1 VAL 109 HG23 0.16 -0.00 -0.07 -0.04 0.95 1.00 1gakA1 GLN 110 H 0.04 0.25 -0.46 -0.55 8.47 7.75 1gakA1 GLN 110 HA 0.01 0.02 0.36 -0.75 4.36 3.99 1gakA1 GLN 110 HB2 -0.00 0.10 0.09 -0.04 2.15 2.30 1gakA1 GLN 110 HB3 -0.01 -0.08 0.20 -0.04 2.02 2.10 1gakA1 GLN 110 HG2 0.01 0.14 -0.27 -0.04 2.40 2.23 1gakA1 GLN 110 HG3 0.00 -0.05 -0.14 -0.04 2.39 2.17 1gakA1 GLN 110 HE21 0.01 -0.09 0.03 -0.04 6.97 6.87 1gakA1 GLN 110 HE22 0.01 0.14 0.03 -0.04 7.69 7.83 1gakA1 GLY 111 H 0.05 0.46 -0.09 -0.55 8.43 8.30 1gakA1 GLY 111 HA2 -0.41 0.04 0.27 -0.51 4.01 3.40 1gakA1 GLY 111 HA3 -0.17 0.06 0.56 -0.51 4.01 3.94 1gakA1 PHE 112 H -0.33 0.18 0.13 -0.55 8.34 7.78 1gakA1 PHE 112 HA -0.83 0.20 0.81 -0.75 4.62 4.05 1gakA1 PHE 112 HB2 -0.41 0.07 0.03 -0.04 3.15 2.80 1gakA1 PHE 112 HB3 -0.91 0.01 0.17 -0.04 3.06 2.29 1gakA1 PHE 112 HD2 -0.60 0.07 -0.14 -0.04 7.28 6.57 1gakA1 PHE 112 HE2 -0.60 0.01 -0.06 -0.04 7.38 6.69 1gakA1 PHE 112 HZ -0.14 0.00 -0.04 -0.04 7.32 7.10 1gakA1 ARG 113 H -0.02 0.06 -0.14 -0.55 8.46 7.82 1gakA1 ARG 113 HA 0.02 0.09 0.58 -0.75 4.34 4.28 1gakA1 ARG 113 HB2 0.03 0.11 0.02 -0.04 1.90 2.02 1gakA1 ARG 113 HB3 0.03 -0.01 0.09 -0.04 1.80 1.87 1gakA1 ARG 113 HG2 0.01 -0.06 -0.02 -0.04 1.67 1.56 1gakA1 ARG 113 HG3 0.04 -0.18 0.04 -0.04 1.67 1.53 1gakA1 ARG 113 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1gakA1 ARG 113 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1gakA1 GLY 114 H 0.09 0.10 -0.08 -0.55 8.43 8.00 1gakA1 GLY 114 HA2 0.07 0.09 0.20 -0.51 4.01 3.86 1gakA1 GLY 114 HA3 0.13 0.03 0.37 -0.51 4.01 4.02 1gakA1 PRO 115 HA -0.00 0.08 0.43 -0.51 4.44 4.44 1gakA1 PRO 115 HB2 -0.04 0.10 0.05 -0.04 2.28 2.34 1gakA1 PRO 115 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 1gakA1 PRO 115 HG2 -0.00 -0.01 -0.02 -0.04 2.03 1.96 1gakA1 PRO 115 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 1gakA1 PRO 115 HD2 0.01 0.16 -0.03 -0.04 3.68 3.78 1gakA1 PRO 115 HD3 -0.00 0.15 0.07 -0.04 3.65 3.83 1gakA1 LYS 116 H -0.02 0.00 0.13 -0.55 8.42 7.98 1gakA1 LYS 116 HA -0.02 0.08 0.52 -0.75 4.32 4.15 1gakA1 LYS 116 HB2 -0.03 0.05 -0.02 -0.04 1.87 1.84 1gakA1 LYS 116 HB3 -0.01 0.04 0.10 -0.04 1.79 1.87 1gakA1 LYS 116 HG2 -0.04 -0.07 0.11 -0.04 1.46 1.41 1gakA1 LYS 116 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.36 1gakA1 LYS 116 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1gakA1 LYS 116 HD3 -0.01 0.04 0.03 -0.04 1.68 1.69 1gakA1 LYS 116 HE2 -0.01 0.06 0.03 -0.04 2.99 3.04 1gakA1 LYS 116 HE3 -0.01 0.02 0.08 -0.04 2.99 3.04 1gakA1 MET 117 H -0.04 0.12 0.13 -0.55 8.47 8.14 1gakA1 MET 117 HA -0.17 0.07 0.51 -0.75 4.52 4.18 1gakA1 MET 117 HB2 -0.03 -0.01 0.11 -0.04 2.15 2.18 1gakA1 MET 117 HB3 -0.07 0.04 -0.10 -0.04 2.03 1.85 1gakA1 MET 117 HG2 -0.02 -0.04 -0.14 -0.04 2.63 2.38 1gakA1 MET 117 HG3 -0.00 0.02 -0.10 -0.04 2.56 2.44 1gakA1 MET 117 HE3 0.02 0.00 -0.17 -0.04 2.10 1.91 1gakA1 THR 118 H -0.20 0.10 0.18 -0.55 8.28 7.82 1gakA1 THR 118 HA -0.06 0.28 0.86 -0.75 4.39 4.72 1gakA1 THR 118 HB -0.06 -0.03 0.15 -0.04 4.32 4.34 1gakA1 THR 118 HG23 -0.08 0.08 -0.09 -0.04 1.22 1.09 1gakA1 ALA 119 H -0.04 0.23 0.15 -0.55 8.40 8.19 1gakA1 ALA 119 HA -0.02 0.12 0.41 -0.75 4.34 4.10 1gakA1 ALA 119 HB3 -0.01 0.04 0.10 -0.04 1.41 1.49 1gakA1 ALA 120 H -0.04 0.10 -0.12 -0.55 8.40 7.79 1gakA1 ALA 120 HA 0.01 0.11 0.37 -0.75 4.34 4.08 1gakA1 ALA 120 HB3 -0.02 0.03 0.05 -0.04 1.41 1.42 1gakA1 MET 121 H -0.15 0.02 -0.31 -0.55 8.47 7.48 1gakA1 MET 121 HA -0.18 0.10 0.43 -0.75 4.52 4.12 1gakA1 MET 121 HB2 -0.40 -0.06 0.16 -0.04 2.15 1.80 1gakA1 MET 121 HB3 -1.23 0.07 -0.00 -0.04 2.03 0.83 1gakA1 MET 121 HG2 -1.28 0.08 0.01 -0.04 2.63 1.40 1gakA1 MET 121 HG3 -0.38 -0.08 0.01 -0.04 2.56 2.07 1gakA1 MET 121 HE3 -0.53 0.03 -0.10 -0.04 2.10 1.46 1gakA1 ARG 122 H -0.05 0.46 -0.16 -0.55 8.46 8.15 1gakA1 ARG 122 HA 0.08 0.06 0.41 -0.75 4.34 4.14 1gakA1 ARG 122 HB2 0.00 0.06 0.12 -0.04 1.90 2.03 1gakA1 ARG 122 HB3 0.03 0.00 -0.01 -0.04 1.80 1.78 1gakA1 ARG 122 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 1gakA1 ARG 122 HG3 -0.04 0.09 -0.10 -0.04 1.67 1.58 1gakA1 ARG 122 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 1gakA1 ARG 122 HD3 -0.00 -0.01 -0.10 -0.04 3.22 3.07 1gakA1 LYS 123 H 0.05 0.50 -0.17 -0.55 8.42 8.24 1gakA1 LYS 123 HA 0.05 0.03 0.37 -0.75 4.32 4.02 1gakA1 LYS 123 HB2 0.03 0.01 0.08 -0.04 1.87 1.96 1gakA1 LYS 123 HB3 0.07 0.09 0.14 -0.04 1.79 2.05 1gakA1 LYS 123 HG2 0.02 0.01 -0.17 -0.04 1.46 1.28 1gakA1 LYS 123 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 1gakA1 LYS 123 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1gakA1 LYS 123 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 1gakA1 LYS 123 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1gakA1 LYS 123 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1gakA1 TYR 124 H 0.25 0.50 -0.11 -0.55 8.29 8.38 1gakA1 TYR 124 HA 0.09 0.01 0.37 -0.75 4.56 4.27 1gakA1 TYR 124 HB2 0.17 -0.02 0.10 -0.04 3.06 3.26 1gakA1 TYR 124 HB3 0.34 0.07 0.16 -0.04 2.98 3.50 1gakA1 TYR 124 HD2 0.24 0.02 -0.17 -0.04 7.15 7.20 1gakA1 TYR 124 HE2 0.08 -0.01 -0.09 -0.04 6.85 6.79 1gakA1 SER 125 H 0.38 0.48 -0.25 -0.55 8.46 8.52 1gakA1 SER 125 HA 0.26 0.01 0.37 -0.75 4.49 4.38 1gakA1 SER 125 HB2 0.47 -0.05 0.10 -0.04 3.95 4.44 1gakA1 SER 125 HB3 0.22 0.06 0.15 -0.04 3.93 4.32 1gakA1 SER 126 H 0.10 0.34 -0.37 -0.55 8.46 7.98 1gakA1 SER 126 HA 0.06 0.10 0.67 -0.75 4.49 4.57 1gakA1 SER 126 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 1gakA1 SER 126 HB3 0.03 -0.10 0.07 -0.04 3.93 3.89 1gakA1 LYS 127 H -0.01 0.32 -0.28 -0.55 8.42 7.90 1gakA1 LYS 127 HA -0.07 -0.09 0.38 -0.75 4.32 3.79 1gakA1 LYS 127 HB2 -0.16 0.02 0.07 -0.04 1.87 1.76 1gakA1 LYS 127 HB3 -0.29 0.16 0.06 -0.04 1.79 1.67 1gakA1 LYS 127 HG2 -0.50 0.10 -0.33 -0.04 1.46 0.70 1gakA1 LYS 127 HG3 -0.24 -0.11 -0.01 -0.04 1.46 1.06 1gakA1 LYS 127 HD2 -0.35 -0.03 -0.06 -0.04 1.69 1.20 1gakA1 LYS 127 HD3 -1.23 -0.00 -0.12 -0.04 1.68 0.29 1gakA1 LYS 127 HE2 -0.22 -0.05 -0.06 -0.04 2.99 2.61 1gakA1 LYS 127 HE3 -0.30 -0.04 -0.07 -0.04 2.99 2.55 1gakA1 ASP 128 H -0.07 0.05 0.13 -0.55 8.40 7.96 1gakA1 ASP 128 HA 0.02 0.16 0.48 -0.75 4.63 4.54 1gakA1 ASP 128 HB2 -0.01 0.07 0.12 -0.04 2.71 2.85 1gakA1 ASP 128 HB3 -0.04 -0.02 0.14 -0.04 2.70 2.74 1gakA1 PRO 129 HA 0.52 0.12 0.38 -0.51 4.44 4.95 1gakA1 PRO 129 HB2 0.10 -0.07 -0.10 -0.04 2.28 2.18 1gakA1 PRO 129 HB3 0.09 0.06 0.03 -0.04 2.02 2.16 1gakA1 PRO 129 HG2 0.08 -0.00 0.06 -0.04 2.03 2.12 1gakA1 PRO 129 HG3 0.11 0.16 0.07 -0.04 2.03 2.34 1gakA1 PRO 129 HD2 0.07 -0.02 0.21 -0.04 3.68 3.89 1gakA1 PRO 129 HD3 0.07 0.34 0.26 -0.04 3.65 4.28 1gakA1 GLY 130 H 0.07 0.08 -0.36 -0.55 8.43 7.67 1gakA1 GLY 130 HA2 0.06 0.09 0.44 -0.51 4.01 4.08 1gakA1 GLY 130 HA3 0.03 -0.03 0.26 -0.51 4.01 3.76 1gakA1 THR 131 H 0.00 0.64 -0.61 -0.55 8.28 7.75 1gakA1 THR 131 HA -0.03 0.18 0.95 -0.75 4.39 4.73 1gakA1 THR 131 HB -0.10 -0.05 0.11 -0.04 4.32 4.24 1gakA1 THR 131 HG23 -0.05 -0.05 -0.12 -0.04 1.22 0.97 1gakA1 PHE 132 H 0.18 0.35 -0.18 -0.55 8.34 8.14 1gakA1 PHE 132 HA -0.02 0.05 0.51 -0.75 4.62 4.40 1gakA1 PHE 132 HB2 -0.02 0.13 0.11 -0.04 3.15 3.33 1gakA1 PHE 132 HB3 -0.01 0.08 0.03 -0.04 3.06 3.11 1gakA1 PHE 132 HD2 -0.04 -0.01 0.07 -0.04 7.28 7.26 1gakA1 PHE 132 HE2 -0.15 0.02 -0.09 -0.04 7.38 7.12 1gakA1 PHE 132 HZ -1.23 0.05 -0.04 -0.04 7.32 6.05 1gakA1 PRO 133 HA 0.05 0.01 0.39 -0.51 4.44 4.38 1gakA1 PRO 133 HB2 0.05 0.00 -0.05 -0.04 2.28 2.24 1gakA1 PRO 133 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 1gakA1 PRO 133 HG2 0.13 0.03 0.07 -0.04 2.03 2.22 1gakA1 PRO 133 HG3 0.12 0.03 0.06 -0.04 2.03 2.19 1gakA1 PRO 133 HD2 0.45 0.07 0.21 -0.04 3.68 4.37 1gakA1 PRO 133 HD3 0.12 0.13 0.17 -0.04 3.65 4.02 1gakA1 CYS 134 H 0.03 0.13 0.04 -0.55 8.50 8.15 1gakA1 CYS 134 HA 0.05 0.23 0.95 -0.75 4.58 5.05 1gakA1 CYS 134 HB2 0.04 0.16 -0.14 -0.04 2.97 2.99 1gakA1 CYS 134 HB3 0.02 -0.05 0.15 -0.04 2.97 3.04 1gakA1 LYS 135 H 0.01 0.47 0.03 -0.55 8.42 8.38 1gakA1 LYS 135 HA -0.00 -0.00 0.56 -0.75 4.32 4.12 1gakA1 LYS 135 HB2 -0.00 0.07 -0.07 -0.04 1.87 1.83 1gakA1 LYS 135 HB3 0.00 0.09 -0.01 -0.04 1.79 1.84 1gakA1 LYS 135 HG2 0.01 -0.13 -0.36 -0.04 1.46 0.94 1gakA1 LYS 135 HG3 0.00 0.06 -0.13 -0.04 1.46 1.35 1gakA1 LYS 135 HD2 0.00 0.05 -0.12 -0.04 1.69 1.58 1gakA1 LYS 135 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.54 1gakA1 LYS 135 HE2 0.01 0.03 -0.09 -0.04 2.99 2.89 1gakA1 LYS 135 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1gakA1 ASN 136 H -0.01 0.12 0.12 -0.55 8.53 8.22 1gakA1 ASN 136 HA -0.05 0.24 0.63 -0.75 4.76 4.83 1gakA1 ASN 136 HB2 0.01 0.04 0.22 -0.04 2.88 3.11 1gakA1 ASN 136 HB3 0.05 0.08 0.12 -0.04 2.79 3.01 1gakA1 ASN 136 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1gakA1 ASN 136 HD22 0.01 0.09 0.07 -0.04 7.74 7.87 1gakA1 GLU 137 H -0.11 0.52 0.34 -0.55 8.60 8.80 1gakA1 GLU 137 HA -0.04 0.08 0.26 -0.75 4.29 3.84 1gakA1 GLU 137 HB2 -0.13 0.01 0.17 -0.04 2.09 2.10 1gakA1 GLU 137 HB3 -0.06 -0.04 0.08 -0.04 1.99 1.94 1gakA1 GLU 137 HG2 -0.04 -0.06 -0.03 -0.04 2.34 2.17 1gakA1 GLU 137 HG3 -0.08 0.28 0.15 -0.04 2.34 2.66