============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 24 1.000 -0.067 2.567 -0.293 -99.200 -91.000 TRP 34 1.040 -1.679 -6.883 5.094 -99.200 -91.000 TRP6 34 1.020 -1.655 -9.166 4.586 -99.200 -91.000 TRP 44 1.040 8.744 2.805 -0.586 -99.200 -91.000 TRP6 44 1.020 7.452 2.404 1.338 -99.200 -91.000 TYR 46 0.840 0.815 8.723 0.144 -99.200 -91.000 PHE 53 1.000 -4.358 -0.444 -1.591 -99.200 -91.000 HIS 55 0.900 -6.915 -3.588 -11.859 -99.200 -91.000 PHE 67 1.000 -8.736 -4.392 1.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1go5A2 PRO 2 HA 0.01 -0.05 0.19 -0.51 4.44 4.08 1go5A2 PRO 2 HB2 0.00 0.00 -0.05 -0.04 2.28 2.20 1go5A2 PRO 2 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 1go5A2 PRO 2 HG2 0.01 -0.02 0.07 -0.04 2.03 2.04 1go5A2 PRO 2 HG3 0.01 -0.01 0.03 -0.04 2.03 2.01 1go5A2 PRO 2 HD2 0.01 0.01 0.03 -0.04 3.68 3.69 1go5A2 PRO 2 HD3 0.01 -0.01 0.03 -0.04 3.65 3.63 1go5A2 ALA 3 H 0.00 0.14 0.09 -0.55 8.40 8.09 1go5A2 ALA 3 HA 0.00 0.20 0.91 -0.75 4.34 4.70 1go5A2 ALA 3 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1go5A2 PRO 4 HA 0.00 0.05 0.42 -0.51 4.44 4.40 1go5A2 PRO 4 HB2 0.00 0.05 -0.07 -0.04 2.28 2.22 1go5A2 PRO 4 HB3 0.00 0.02 0.07 -0.04 2.02 2.08 1go5A2 PRO 4 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1go5A2 PRO 4 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1go5A2 PRO 4 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1go5A2 PRO 4 HD3 0.00 0.18 0.20 -0.04 3.65 4.00 1go5A2 THR 5 H 0.00 0.18 0.15 -0.55 8.28 8.07 1go5A2 THR 5 HA 0.00 0.21 0.90 -0.75 4.39 4.75 1go5A2 THR 5 HB 0.00 0.00 -0.02 -0.04 4.32 4.27 1go5A2 THR 5 HG23 0.00 0.04 -0.16 -0.04 1.22 1.06 1go5A2 PRO 6 HA 0.00 0.04 0.38 -0.51 4.44 4.35 1go5A2 PRO 6 HB2 0.00 -0.01 0.16 -0.04 2.28 2.39 1go5A2 PRO 6 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1go5A2 PRO 6 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1go5A2 PRO 6 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1go5A2 PRO 6 HD2 0.00 0.12 0.21 -0.04 3.68 3.98 1go5A2 PRO 6 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 1go5A2 SER 7 H 0.00 0.23 0.07 -0.55 8.46 8.21 1go5A2 SER 7 HA 0.00 0.11 0.34 -0.75 4.49 4.19 1go5A2 SER 7 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 1go5A2 SER 7 HB3 0.00 0.21 -0.11 -0.04 3.93 4.00 1go5A2 SER 8 H 0.00 0.25 0.18 -0.55 8.46 8.35 1go5A2 SER 8 HA 0.00 0.12 0.58 -0.75 4.49 4.44 1go5A2 SER 8 HB2 0.01 0.01 -0.08 -0.04 3.95 3.85 1go5A2 SER 8 HB3 0.01 -0.03 0.17 -0.04 3.93 4.03 1go5A2 SER 9 H 0.01 0.20 0.16 -0.55 8.46 8.28 1go5A2 SER 9 HA 0.01 0.20 0.86 -0.75 4.49 4.80 1go5A2 SER 9 HB2 0.00 -0.06 -0.02 -0.04 3.95 3.83 1go5A2 SER 9 HB3 0.01 0.12 0.02 -0.04 3.93 4.03 1go5A2 PRO 10 HA 0.01 0.04 0.45 -0.51 4.44 4.43 1go5A2 PRO 10 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 1go5A2 PRO 10 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1go5A2 PRO 10 HG2 0.01 0.03 0.15 -0.04 2.03 2.17 1go5A2 PRO 10 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1go5A2 PRO 10 HD2 0.01 0.09 0.23 -0.04 3.68 3.96 1go5A2 PRO 10 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 1go5A2 VAL 11 H 0.02 0.15 0.13 -0.55 8.24 7.99 1go5A2 VAL 11 HA 0.01 0.22 0.93 -0.75 4.13 4.53 1go5A2 VAL 11 HB 0.01 0.03 0.04 -0.04 2.12 2.16 1go5A2 VAL 11 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1go5A2 VAL 11 HG23 0.02 0.00 0.13 -0.04 0.95 1.05 1go5A2 PRO 12 HA 0.03 -0.02 0.35 -0.51 4.44 4.29 1go5A2 PRO 12 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 1go5A2 PRO 12 HB3 0.02 -0.01 0.05 -0.04 2.02 2.03 1go5A2 PRO 12 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 1go5A2 PRO 12 HG3 0.01 0.02 0.01 -0.04 2.03 2.03 1go5A2 PRO 12 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1go5A2 PRO 12 HD3 0.01 0.31 -0.16 -0.04 3.65 3.77 1go5A2 THR 13 H 0.04 0.14 0.16 -0.55 8.28 8.06 1go5A2 THR 13 HA -0.00 -0.02 0.44 -0.75 4.39 4.06 1go5A2 THR 13 HB 0.00 0.19 0.17 -0.04 4.32 4.65 1go5A2 THR 13 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.10 1go5A2 LEU 14 H -0.03 0.24 0.21 -0.55 8.37 8.24 1go5A2 LEU 14 HA -0.10 0.18 0.76 -0.75 4.35 4.43 1go5A2 LEU 14 HB2 0.01 0.05 -0.16 -0.04 1.64 1.51 1go5A2 LEU 14 HB3 -0.06 0.00 -0.01 -0.04 1.64 1.53 1go5A2 LEU 14 HG -0.29 0.12 0.13 -0.04 1.64 1.56 1go5A2 LEU 14 HD13 -0.64 0.01 0.11 -0.04 0.93 0.36 1go5A2 LEU 14 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1go5A2 SER 15 H -0.29 0.15 0.20 -0.55 8.46 7.98 1go5A2 SER 15 HA -0.11 0.23 0.66 -0.75 4.49 4.51 1go5A2 SER 15 HB2 -0.14 -0.14 0.09 -0.04 3.95 3.72 1go5A2 SER 15 HB3 -0.09 0.09 0.18 -0.04 3.93 4.07 1go5A2 PRO 16 HA -0.13 0.08 0.41 -0.51 4.44 4.29 1go5A2 PRO 16 HB2 -0.09 0.06 0.02 -0.04 2.28 2.23 1go5A2 PRO 16 HB3 -0.08 0.06 0.13 -0.04 2.02 2.09 1go5A2 PRO 16 HG2 -0.07 0.10 0.10 -0.04 2.03 2.13 1go5A2 PRO 16 HG3 -0.07 0.08 0.12 -0.04 2.03 2.12 1go5A2 PRO 16 HD2 -0.10 0.14 0.22 -0.04 3.68 3.91 1go5A2 PRO 16 HD3 -0.09 0.19 0.23 -0.04 3.65 3.95 1go5A2 GLU 17 H -0.23 0.10 -0.59 -0.55 8.60 7.34 1go5A2 GLU 17 HA -0.19 0.08 0.30 -0.75 4.29 3.73 1go5A2 GLU 17 HB2 -0.21 0.10 0.07 -0.04 2.09 2.01 1go5A2 GLU 17 HB3 -0.33 -0.07 0.02 -0.04 1.99 1.56 1go5A2 GLU 17 HG2 -1.14 -0.06 -0.07 -0.04 2.34 1.03 1go5A2 GLU 17 HG3 -1.12 -0.04 -0.43 -0.04 2.34 0.71 1go5A2 GLN 18 H -0.57 0.48 -0.47 -0.55 8.47 7.35 1go5A2 GLN 18 HA -2.02 0.04 0.44 -0.75 4.36 2.07 1go5A2 GLN 18 HB2 -0.53 0.10 0.14 -0.04 2.15 1.82 1go5A2 GLN 18 HB3 -0.23 -0.01 0.06 -0.04 2.02 1.80 1go5A2 GLN 18 HG2 0.21 -0.07 -0.01 -0.04 2.40 2.49 1go5A2 GLN 18 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 1go5A2 GLN 18 HE21 -0.11 0.03 -0.02 -0.04 6.97 6.82 1go5A2 GLN 18 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 1go5A2 GLN 19 H -0.17 0.35 0.06 -0.55 8.47 8.16 1go5A2 GLN 19 HA 0.03 0.06 0.60 -0.75 4.36 4.30 1go5A2 GLN 19 HB2 -0.04 0.07 0.09 -0.04 2.15 2.23 1go5A2 GLN 19 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 1go5A2 GLN 19 HG2 -0.06 -0.07 0.05 -0.04 2.40 2.28 1go5A2 GLN 19 HG3 -0.03 0.04 0.04 -0.04 2.39 2.39 1go5A2 GLN 19 HE21 0.01 0.02 0.03 -0.04 6.97 6.98 1go5A2 GLN 19 HE22 0.02 0.02 0.01 -0.04 7.69 7.69 1go5A2 GLU 20 H -0.08 0.39 -0.24 -0.55 8.60 8.12 1go5A2 GLU 20 HA 0.01 0.06 0.37 -0.75 4.29 3.98 1go5A2 GLU 20 HB2 -0.06 0.03 0.05 -0.04 2.09 2.06 1go5A2 GLU 20 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.94 1go5A2 GLU 20 HG2 -0.05 -0.01 -0.08 -0.04 2.34 2.16 1go5A2 GLU 20 HG3 -0.06 -0.04 -0.11 -0.04 2.34 2.10 1go5A2 MET 21 H 0.11 0.26 -0.51 -0.55 8.47 7.78 1go5A2 MET 21 HA 0.39 0.19 0.80 -0.75 4.52 5.13 1go5A2 MET 21 HB2 0.70 0.11 0.20 -0.04 2.15 3.11 1go5A2 MET 21 HB3 0.63 -0.10 -0.06 -0.04 2.03 2.46 1go5A2 MET 21 HG2 0.36 0.03 -0.12 -0.04 2.63 2.87 1go5A2 MET 21 HG3 0.28 0.11 -0.05 -0.04 2.56 2.86 1go5A2 MET 21 HE3 0.24 0.02 -0.18 -0.04 2.10 2.14 1go5A2 LEU 22 H 0.51 0.47 0.17 -0.55 8.37 8.97 1go5A2 LEU 22 HA 0.15 -0.08 0.24 -0.75 4.35 3.91 1go5A2 LEU 22 HB2 0.18 0.18 0.20 -0.04 1.64 2.16 1go5A2 LEU 22 HB3 0.12 0.04 -0.02 -0.04 1.64 1.74 1go5A2 LEU 22 HG 0.59 0.03 0.08 -0.04 1.64 2.29 1go5A2 LEU 22 HD13 0.19 0.01 -0.04 -0.04 0.93 1.04 1go5A2 LEU 22 HD23 -0.06 -0.02 -0.25 -0.04 0.89 0.51 1go5A2 GLN 23 H 0.16 0.26 -0.53 -0.55 8.47 7.81 1go5A2 GLN 23 HA 0.10 0.03 0.50 -0.75 4.36 4.24 1go5A2 GLN 23 HB2 0.07 -0.01 0.11 -0.04 2.15 2.29 1go5A2 GLN 23 HB3 0.10 0.09 0.10 -0.04 2.02 2.27 1go5A2 GLN 23 HG2 0.08 -0.02 -0.18 -0.04 2.40 2.23 1go5A2 GLN 23 HG3 0.06 -0.02 0.01 -0.04 2.39 2.39 1go5A2 GLN 23 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 1go5A2 GLN 23 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 1go5A2 ALA 24 H 0.21 0.31 0.03 -0.55 8.40 8.40 1go5A2 ALA 24 HA 0.15 0.06 0.46 -0.75 4.34 4.25 1go5A2 ALA 24 HB3 0.28 0.01 0.13 -0.04 1.41 1.80 1go5A2 PHE 25 H 0.28 0.33 -0.84 -0.55 8.34 7.56 1go5A2 PHE 25 HA -0.27 0.16 0.66 -0.75 4.62 4.41 1go5A2 PHE 25 HB2 -0.10 -0.03 -0.29 -0.04 3.15 2.69 1go5A2 PHE 25 HB3 -0.07 0.04 -0.18 -0.04 3.06 2.81 1go5A2 PHE 25 HD2 -0.40 0.04 -0.18 -0.04 7.28 6.70 1go5A2 PHE 25 HE2 -0.66 -0.19 -0.07 -0.04 7.38 6.42 1go5A2 PHE 25 HZ -0.28 0.01 -0.27 -0.04 7.32 6.74 1go5A2 SER 26 H 0.14 0.45 -0.13 -0.55 8.46 8.37 1go5A2 SER 26 HA 0.07 0.02 0.45 -0.75 4.49 4.28 1go5A2 SER 26 HB2 0.08 0.04 -0.14 -0.04 3.95 3.89 1go5A2 SER 26 HB3 0.09 0.18 0.29 -0.04 3.93 4.45 1go5A2 THR 27 H 0.04 0.24 -0.27 -0.55 8.28 7.74 1go5A2 THR 27 HA 0.04 0.11 0.34 -0.75 4.39 4.13 1go5A2 THR 27 HB 0.03 0.03 0.05 -0.04 4.32 4.39 1go5A2 THR 27 HG23 0.05 -0.00 -0.02 -0.04 1.22 1.20 1go5A2 GLN 28 H -0.14 0.17 -1.07 -0.55 8.47 6.88 1go5A2 GLN 28 HA -0.15 0.05 0.28 -0.75 4.36 3.79 1go5A2 GLN 28 HB2 -0.54 0.15 0.19 -0.04 2.15 1.90 1go5A2 GLN 28 HB3 -0.10 -0.05 0.13 -0.04 2.02 1.96 1go5A2 GLN 28 HG2 -1.06 0.01 0.23 -0.04 2.40 1.54 1go5A2 GLN 28 HG3 -2.03 -0.19 0.12 -0.04 2.39 0.25 1go5A2 GLN 28 HE21 -0.54 0.16 0.12 -0.04 6.97 6.66 1go5A2 GLN 28 HE22 -0.27 -0.02 0.03 -0.04 7.69 7.39 1go5A2 SER 29 H 0.37 0.02 0.06 -0.55 8.46 8.36 1go5A2 SER 29 HA 0.10 0.24 0.78 -0.75 4.49 4.86 1go5A2 SER 29 HB2 0.36 -0.08 0.01 -0.04 3.95 4.20 1go5A2 SER 29 HB3 0.03 0.05 0.10 -0.04 3.93 4.07 1go5A2 GLY 30 H 0.21 -0.05 -0.17 -0.55 8.43 7.88 1go5A2 GLY 30 HA2 0.22 0.20 0.89 -0.51 4.01 4.81 1go5A2 GLY 30 HA3 0.14 0.07 0.22 -0.51 4.01 3.93 1go5A2 MET 31 H 0.24 -0.19 0.08 -0.55 8.47 8.05 1go5A2 MET 31 HA -0.59 0.06 0.19 -0.75 4.52 3.44 1go5A2 MET 31 HB2 -0.34 -0.17 0.09 -0.04 2.15 1.69 1go5A2 MET 31 HB3 0.10 -0.01 0.06 -0.04 2.03 2.13 1go5A2 MET 31 HG2 -0.07 0.17 0.10 -0.04 2.63 2.78 1go5A2 MET 31 HG3 -0.01 0.06 0.05 -0.04 2.56 2.62 1go5A2 MET 31 HE3 0.12 0.01 -0.28 -0.04 2.10 1.91 1go5A2 ASN 32 H -0.09 -0.19 0.15 -0.55 8.53 7.85 1go5A2 ASN 32 HA 0.09 0.33 0.89 -0.75 4.76 5.31 1go5A2 ASN 32 HB2 0.25 -0.09 0.40 -0.04 2.88 3.41 1go5A2 ASN 32 HB3 0.45 -0.46 0.33 -0.04 2.79 3.07 1go5A2 ASN 32 HD21 0.55 -0.17 0.14 -0.04 7.03 7.50 1go5A2 ASN 32 HD22 0.23 0.07 0.15 -0.04 7.74 8.14 1go5A2 LEU 33 H 0.14 0.21 0.23 -0.55 8.37 8.40 1go5A2 LEU 33 HA 0.08 0.28 0.86 -0.75 4.35 4.82 1go5A2 LEU 33 HB2 0.07 0.05 0.09 -0.04 1.64 1.81 1go5A2 LEU 33 HB3 0.05 0.01 0.05 -0.04 1.64 1.71 1go5A2 LEU 33 HG 0.05 0.01 0.03 -0.04 1.64 1.69 1go5A2 LEU 33 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 1go5A2 LEU 33 HD23 0.07 0.03 0.03 -0.04 0.89 0.98 1go5A2 GLU 34 H 0.15 -0.05 0.03 -0.55 8.60 8.19 1go5A2 GLU 34 HA -0.08 0.29 0.97 -0.75 4.29 4.72 1go5A2 GLU 34 HB2 -0.45 0.01 0.05 -0.04 2.09 1.66 1go5A2 GLU 34 HB3 -0.29 0.07 0.08 -0.04 1.99 1.80 1go5A2 GLU 34 HG2 -0.03 -0.11 -0.44 -0.04 2.34 1.72 1go5A2 GLU 34 HG3 -0.09 0.06 -0.02 -0.04 2.34 2.24 1go5A2 TRP 35 H 0.31 -0.02 0.08 -0.55 7.97 7.79 1go5A2 TRP 35 HA -0.07 0.22 0.65 -0.75 4.62 4.66 1go5A2 TRP 35 HB2 -0.10 0.01 0.03 -0.04 3.23 3.12 1go5A2 TRP 35 HB3 -0.06 0.10 0.10 -0.04 3.23 3.33 1go5A2 TRP 35 HD1 -0.07 -0.21 0.18 -0.04 7.22 7.08 1go5A2 TRP 35 HE1 -0.04 0.16 -0.07 -0.04 10.20 10.22 1go5A2 TRP 35 HE3 -0.03 0.01 0.02 -0.04 7.59 7.55 1go5A2 TRP 35 HZ2 -0.01 0.03 -0.14 -0.04 7.44 7.28 1go5A2 TRP 35 HZ3 -0.01 0.07 0.02 -0.04 7.13 7.17 1go5A2 TRP 35 HH2 -0.00 0.04 -0.02 -0.04 7.19 7.17 1go5A2 SER 36 H 0.07 0.05 -0.30 -0.55 8.46 7.74 1go5A2 SER 36 HA -0.24 0.11 0.32 -0.75 4.49 3.92 1go5A2 SER 36 HB2 -0.24 -0.03 -0.18 -0.04 3.95 3.47 1go5A2 SER 36 HB3 0.11 0.17 -0.09 -0.04 3.93 4.08 1go5A2 GLN 37 H -0.13 0.15 -0.64 -0.55 8.47 7.31 1go5A2 GLN 37 HA -0.38 0.05 0.29 -0.75 4.36 3.57 1go5A2 GLN 37 HB2 0.03 0.04 0.03 -0.04 2.15 2.22 1go5A2 GLN 37 HB3 -0.08 0.18 0.04 -0.04 2.02 2.12 1go5A2 GLN 37 HG2 -0.01 0.03 -0.24 -0.04 2.40 2.14 1go5A2 GLN 37 HG3 0.15 -0.05 -0.10 -0.04 2.39 2.36 1go5A2 GLN 37 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1go5A2 GLN 37 HE22 -0.00 0.05 0.03 -0.04 7.69 7.73 1go5A2 LYS 38 H -0.15 0.26 -0.31 -0.55 8.42 7.67 1go5A2 LYS 38 HA -0.15 0.06 0.36 -0.75 4.32 3.84 1go5A2 LYS 38 HB2 -0.04 0.03 0.12 -0.04 1.87 1.94 1go5A2 LYS 38 HB3 -0.02 0.06 -0.06 -0.04 1.79 1.73 1go5A2 LYS 38 HG2 -0.05 -0.03 0.07 -0.04 1.46 1.40 1go5A2 LYS 38 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 1go5A2 LYS 38 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.61 1go5A2 LYS 38 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1go5A2 LYS 38 HE2 0.06 -0.01 -0.00 -0.04 2.99 2.99 1go5A2 LYS 38 HE3 0.06 0.02 -0.03 -0.04 2.99 3.01 1go5A2 CYS 39 H -0.34 0.26 -0.62 -0.55 8.50 7.25 1go5A2 CYS 39 HA -0.11 0.11 0.47 -0.75 4.58 4.29 1go5A2 CYS 39 HB2 -0.92 0.20 0.05 -0.04 2.97 2.26 1go5A2 CYS 39 HB3 0.12 -0.07 -0.07 -0.04 2.97 2.91 1go5A2 LEU 40 H -0.88 0.50 -0.23 -0.55 8.37 7.22 1go5A2 LEU 40 HA -0.70 -0.05 0.79 -0.75 4.35 3.64 1go5A2 LEU 40 HB2 -2.06 0.13 0.09 -0.04 1.64 -0.24 1go5A2 LEU 40 HB3 -1.81 -0.05 0.20 -0.04 1.64 -0.06 1go5A2 LEU 40 HG -1.71 -0.03 -0.22 -0.04 1.64 -0.37 1go5A2 LEU 40 HD13 -0.87 0.02 -0.18 -0.04 0.93 -0.14 1go5A2 LEU 40 HD23 0.12 -0.04 -0.05 -0.04 0.89 0.88 1go5A2 GLN 41 H -0.53 0.19 -0.47 -0.55 8.47 7.11 1go5A2 GLN 41 HA -0.36 0.20 0.98 -0.75 4.36 4.43 1go5A2 GLN 41 HB2 -0.19 0.02 0.07 -0.04 2.15 2.01 1go5A2 GLN 41 HB3 -0.04 0.02 -0.01 -0.04 2.02 1.96 1go5A2 GLN 41 HG2 0.35 0.01 -0.03 -0.04 2.40 2.69 1go5A2 GLN 41 HG3 -0.21 0.13 -0.21 -0.04 2.39 2.06 1go5A2 GLN 41 HE21 0.09 0.00 -0.07 -0.04 6.97 6.95 1go5A2 GLN 41 HE22 0.26 -0.01 -0.06 -0.04 7.69 7.84 1go5A2 ASP 42 H -0.22 0.19 0.02 -0.55 8.40 7.84 1go5A2 ASP 42 HA -0.05 0.18 0.57 -0.75 4.63 4.57 1go5A2 ASP 42 HB2 -0.08 0.07 0.17 -0.04 2.71 2.83 1go5A2 ASP 42 HB3 -0.04 0.03 -0.01 -0.04 2.70 2.64 1go5A2 ASN 43 H -0.17 -0.02 -0.21 -0.55 8.53 7.59 1go5A2 ASN 43 HA -0.02 0.28 0.67 -0.75 4.76 4.94 1go5A2 ASN 43 HB2 -0.09 -0.11 0.06 -0.04 2.88 2.70 1go5A2 ASN 43 HB3 -0.00 -0.06 -0.03 -0.04 2.79 2.66 1go5A2 ASN 43 HD21 -0.08 -0.11 0.03 -0.04 7.03 6.84 1go5A2 ASN 43 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.75 1go5A2 ASN 44 H -0.14 -0.03 -0.66 -0.55 8.53 7.15 1go5A2 ASN 44 HA 0.15 0.13 0.17 -0.75 4.76 4.45 1go5A2 ASN 44 HB2 0.06 0.02 -0.36 -0.04 2.88 2.56 1go5A2 ASN 44 HB3 0.08 0.13 0.33 -0.04 2.79 3.29 1go5A2 ASN 44 HD21 0.07 0.01 0.01 -0.04 7.03 7.08 1go5A2 ASN 44 HD22 0.08 -0.02 0.01 -0.04 7.74 7.78 1go5A2 TRP 45 H -0.40 -0.00 -0.15 -0.55 7.97 6.87 1go5A2 TRP 45 HA 0.02 -0.12 0.34 -0.75 4.62 4.10 1go5A2 TRP 45 HB2 0.02 0.25 0.02 -0.04 3.23 3.47 1go5A2 TRP 45 HB3 0.04 -0.04 0.12 -0.04 3.23 3.31 1go5A2 TRP 45 HD1 -0.01 -0.03 -0.24 -0.04 7.22 6.90 1go5A2 TRP 45 HE1 -0.04 -0.04 0.04 -0.04 10.20 10.12 1go5A2 TRP 45 HE3 0.02 -0.01 0.03 -0.04 7.59 7.58 1go5A2 TRP 45 HZ2 -0.07 -0.01 -0.05 -0.04 7.44 7.27 1go5A2 TRP 45 HZ3 -0.06 -0.16 0.20 -0.04 7.13 7.07 1go5A2 TRP 45 HH2 -0.09 -0.03 0.05 -0.04 7.19 7.07 1go5A2 ASP 46 H 0.07 -0.05 -0.18 -0.55 8.40 7.70 1go5A2 ASP 46 HA 0.16 0.32 0.56 -0.75 4.63 4.91 1go5A2 ASP 46 HB2 0.08 -0.16 0.07 -0.04 2.71 2.67 1go5A2 ASP 46 HB3 0.11 -0.19 0.06 -0.04 2.70 2.64 1go5A2 TYR 47 H 0.18 -0.06 -0.04 -0.55 8.29 7.82 1go5A2 TYR 47 HA 0.29 0.00 0.26 -0.75 4.56 4.36 1go5A2 TYR 47 HB2 0.18 0.06 -0.33 -0.04 3.06 2.92 1go5A2 TYR 47 HB3 0.11 0.22 0.32 -0.04 2.98 3.59 1go5A2 TYR 47 HD2 0.16 -0.04 -0.16 -0.04 7.15 7.07 1go5A2 TYR 47 HE2 0.09 0.02 -0.10 -0.04 6.85 6.83 1go5A2 THR 48 H 0.19 0.08 -0.69 -0.55 8.28 7.31 1go5A2 THR 48 HA 0.07 0.31 0.88 -0.75 4.39 4.90 1go5A2 THR 48 HB 0.09 -0.02 0.03 -0.04 4.32 4.38 1go5A2 THR 48 HG23 0.07 0.03 -0.02 -0.04 1.22 1.26 1go5A2 ARG 49 H 0.09 0.10 0.04 -0.55 8.46 8.14 1go5A2 ARG 49 HA 0.05 0.20 0.47 -0.75 4.34 4.31 1go5A2 ARG 49 HB2 0.05 0.07 0.09 -0.04 1.90 2.07 1go5A2 ARG 49 HB3 0.05 -0.02 0.04 -0.04 1.80 1.84 1go5A2 ARG 49 HG2 0.03 -0.01 0.12 -0.04 1.67 1.77 1go5A2 ARG 49 HG3 0.03 0.07 0.03 -0.04 1.67 1.76 1go5A2 ARG 49 HD2 0.03 -0.05 -0.10 -0.04 3.22 3.05 1go5A2 ARG 49 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1go5A2 SER 50 H 0.10 -0.12 -0.35 -0.55 8.46 7.54 1go5A2 SER 50 HA 0.06 0.22 0.51 -0.75 4.49 4.52 1go5A2 SER 50 HB2 0.25 -0.11 0.03 -0.04 3.95 4.08 1go5A2 SER 50 HB3 -0.04 0.40 -0.06 -0.04 3.93 4.19 1go5A2 ALA 51 H 0.19 0.12 -0.26 -0.55 8.40 7.91 1go5A2 ALA 51 HA 0.22 0.01 0.30 -0.75 4.34 4.12 1go5A2 ALA 51 HB3 -0.63 0.06 0.06 -0.04 1.41 0.86 1go5A2 GLN 52 H 0.07 0.06 -1.07 -0.55 8.47 6.99 1go5A2 GLN 52 HA 0.04 0.08 0.46 -0.75 4.36 4.18 1go5A2 GLN 52 HB2 0.05 0.02 0.19 -0.04 2.15 2.36 1go5A2 GLN 52 HB3 0.03 0.01 -0.03 -0.04 2.02 1.99 1go5A2 GLN 52 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 1go5A2 GLN 52 HG3 0.02 -0.01 0.01 -0.04 2.39 2.37 1go5A2 GLN 52 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 1go5A2 GLN 52 HE22 0.03 -0.04 -0.09 -0.04 7.69 7.54 1go5A2 ALA 53 H 0.09 0.48 -0.07 -0.55 8.40 8.36 1go5A2 ALA 53 HA 0.04 0.07 0.52 -0.75 4.34 4.22 1go5A2 ALA 53 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 1go5A2 PHE 54 H 0.27 0.33 -0.41 -0.55 8.34 7.97 1go5A2 PHE 54 HA 0.07 0.06 0.47 -0.75 4.62 4.47 1go5A2 PHE 54 HB2 0.17 -0.06 0.02 -0.04 3.15 3.24 1go5A2 PHE 54 HB3 0.18 0.01 0.07 -0.04 3.06 3.28 1go5A2 PHE 54 HD2 -0.02 0.11 0.04 -0.04 7.28 7.38 1go5A2 PHE 54 HE2 -0.09 -0.03 -0.01 -0.04 7.38 7.21 1go5A2 PHE 54 HZ 0.07 -0.13 0.01 -0.04 7.32 7.23 1go5A2 THR 55 H -0.04 0.50 -0.19 -0.55 8.28 8.00 1go5A2 THR 55 HA -0.68 0.02 0.40 -0.75 4.39 3.37 1go5A2 THR 55 HB -0.17 -0.00 0.08 -0.04 4.32 4.19 1go5A2 THR 55 HG23 -0.03 -0.00 0.15 -0.04 1.22 1.29 1go5A2 HIS 56 H 0.04 0.32 -0.28 -0.55 8.41 7.94 1go5A2 HIS 56 HA -0.07 0.07 0.37 -0.75 4.63 4.25 1go5A2 HIS 56 HB2 -0.03 0.04 0.10 -0.04 3.26 3.33 1go5A2 HIS 56 HB3 -0.02 0.12 0.02 -0.04 3.20 3.27 1go5A2 HIS 56 HD2 -0.02 -0.02 -0.17 -0.04 6.97 6.72 1go5A2 HIS 56 HE1 -0.02 0.00 -0.00 -0.04 7.75 7.69 1go5A2 LEU 57 H 0.00 0.24 -0.66 -0.55 8.37 7.41 1go5A2 LEU 57 HA 0.05 -0.04 0.64 -0.75 4.35 4.25 1go5A2 LEU 57 HB2 0.08 0.09 0.12 -0.04 1.64 1.89 1go5A2 LEU 57 HB3 0.07 0.16 0.20 -0.04 1.64 2.04 1go5A2 LEU 57 HG 0.05 -0.27 0.21 -0.04 1.64 1.59 1go5A2 LEU 57 HD13 0.07 0.02 0.01 -0.04 0.93 0.99 1go5A2 LEU 57 HD23 0.13 0.02 -0.09 -0.04 0.89 0.91 1go5A2 LYS 58 H -0.18 0.46 -0.21 -0.55 8.42 7.94 1go5A2 LYS 58 HA 0.05 -0.05 0.47 -0.75 4.32 4.03 1go5A2 LYS 58 HB2 -0.18 0.17 0.16 -0.04 1.87 1.97 1go5A2 LYS 58 HB3 0.07 -0.00 0.00 -0.04 1.79 1.82 1go5A2 LYS 58 HG2 -0.10 -0.11 -0.02 -0.04 1.46 1.19 1go5A2 LYS 58 HG3 -0.80 0.26 0.04 -0.04 1.46 0.92 1go5A2 LYS 58 HD2 0.08 0.02 -0.07 -0.04 1.69 1.68 1go5A2 LYS 58 HD3 -1.22 -0.12 -0.07 -0.04 1.68 0.23 1go5A2 LYS 58 HE2 -0.26 -0.04 0.05 -0.04 2.99 2.71 1go5A2 LYS 58 HE3 -0.31 0.23 0.20 -0.04 2.99 3.06 1go5A2 ALA 59 H -0.13 0.28 -0.21 -0.55 8.40 7.79 1go5A2 ALA 59 HA -0.08 0.22 0.79 -0.75 4.34 4.52 1go5A2 ALA 59 HB3 -0.13 0.00 0.05 -0.04 1.41 1.29 1go5A2 LYS 60 H -0.07 -0.02 -0.54 -0.55 8.42 7.24 1go5A2 LYS 60 HA -0.07 0.16 0.80 -0.75 4.32 4.46 1go5A2 LYS 60 HB2 -0.33 0.02 -0.07 -0.04 1.87 1.46 1go5A2 LYS 60 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.81 1go5A2 LYS 60 HG2 -0.04 0.01 0.11 -0.04 1.46 1.50 1go5A2 LYS 60 HG3 -0.13 -0.05 0.02 -0.04 1.46 1.26 1go5A2 LYS 60 HD2 0.18 -0.05 -0.03 -0.04 1.69 1.75 1go5A2 LYS 60 HD3 0.20 -0.02 -0.11 -0.04 1.68 1.72 1go5A2 LYS 60 HE2 0.04 0.07 -0.47 -0.04 2.99 2.59 1go5A2 LYS 60 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 1go5A2 GLY 61 H 0.00 0.01 0.21 -0.55 8.43 8.10 1go5A2 GLY 61 HA2 0.04 -0.07 0.48 -0.51 4.01 3.95 1go5A2 GLY 61 HA3 0.04 0.06 0.45 -0.51 4.01 4.04 1go5A2 GLU 62 H 0.03 0.10 0.15 -0.55 8.60 8.33 1go5A2 GLU 62 HA 0.01 0.13 0.22 -0.75 4.29 3.89 1go5A2 GLU 62 HB2 0.02 0.32 0.03 -0.04 2.09 2.42 1go5A2 GLU 62 HB3 0.04 -0.10 -0.09 -0.04 1.99 1.81 1go5A2 GLU 62 HG2 0.04 -0.09 0.13 -0.04 2.34 2.38 1go5A2 GLU 62 HG3 0.02 0.02 0.08 -0.04 2.34 2.41 1go5A2 ILE 63 H 0.02 0.22 0.16 -0.55 8.25 8.09 1go5A2 ILE 63 HA -0.10 0.02 0.50 -0.75 4.18 3.85 1go5A2 ILE 63 HB 0.13 0.18 0.25 -0.04 1.89 2.40 1go5A2 ILE 63 HG12 0.04 -0.04 -0.01 -0.04 1.49 1.43 1go5A2 ILE 63 HG13 0.05 0.09 -0.08 -0.04 1.21 1.23 1go5A2 ILE 63 HG23 -0.39 -0.02 -0.14 -0.04 0.93 0.34 1go5A2 ILE 63 HD13 0.14 -0.00 -0.11 -0.04 0.88 0.87 1go5A2 PRO 64 HA -0.07 0.19 0.53 -0.51 4.44 4.57 1go5A2 PRO 64 HB2 -0.15 -0.15 0.09 -0.04 2.28 2.03 1go5A2 PRO 64 HB3 -0.07 0.15 0.12 -0.04 2.02 2.19 1go5A2 PRO 64 HG2 -1.07 -0.15 0.06 -0.04 2.03 0.82 1go5A2 PRO 64 HG3 -0.12 0.10 0.11 -0.04 2.03 2.08 1go5A2 PRO 64 HD2 -0.77 -0.05 0.25 -0.04 3.68 3.07 1go5A2 PRO 64 HD3 -0.14 0.40 0.37 -0.04 3.65 4.24 1go5A2 GLU 65 H -0.04 0.23 0.16 -0.55 8.60 8.40 1go5A2 GLU 65 HA 0.17 0.16 0.35 -0.75 4.29 4.21 1go5A2 GLU 65 HB2 0.01 0.09 0.10 -0.04 2.09 2.25 1go5A2 GLU 65 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.00 1go5A2 GLU 65 HG2 0.02 -0.04 -0.18 -0.04 2.34 2.11 1go5A2 GLU 65 HG3 0.06 0.03 -0.15 -0.04 2.34 2.24 1go5A2 VAL 66 H -0.11 0.10 -0.27 -0.55 8.24 7.41 1go5A2 VAL 66 HA 0.03 0.03 0.29 -0.75 4.13 3.73 1go5A2 VAL 66 HB 0.10 0.04 0.07 -0.04 2.12 2.29 1go5A2 VAL 66 HG13 -0.17 0.00 -0.07 -0.04 0.97 0.69 1go5A2 VAL 66 HG23 0.41 0.01 -0.06 -0.04 0.95 1.27 1go5A2 ALA 67 H -0.66 0.33 -0.73 -0.55 8.40 6.80 1go5A2 ALA 67 HA -0.41 -0.04 0.58 -0.75 4.34 3.72 1go5A2 ALA 67 HB3 -1.85 0.03 0.08 -0.04 1.41 -0.37 1go5A2 PHE 68 H -0.21 0.17 -0.11 -0.55 8.34 7.63 1go5A2 PHE 68 HA -0.03 0.35 0.59 -0.75 4.62 4.77 1go5A2 PHE 68 HB2 -0.08 -0.06 0.10 -0.04 3.15 3.07 1go5A2 PHE 68 HB3 -0.04 0.08 0.13 -0.04 3.06 3.19 1go5A2 PHE 68 HD2 -0.07 0.14 -0.41 -0.04 7.28 6.90 1go5A2 PHE 68 HE2 -0.03 0.02 -0.23 -0.04 7.38 7.11 1go5A2 PHE 68 HZ -0.09 -0.05 -0.07 -0.04 7.32 7.07 1go5A2 MET 69 H 0.04 0.28 -0.77 -0.55 8.47 7.47 1go5A2 MET 69 HA 0.07 -0.06 0.25 -0.75 4.52 4.02 1go5A2 MET 69 HB2 0.08 0.14 -0.34 -0.04 2.15 1.99 1go5A2 MET 69 HB3 0.06 -0.04 0.20 -0.04 2.03 2.20 1go5A2 MET 69 HG2 0.06 -0.07 0.03 -0.04 2.63 2.61 1go5A2 MET 69 HG3 0.07 0.02 0.02 -0.04 2.56 2.64 1go5A2 MET 69 HE3 0.04 -0.01 0.01 -0.04 2.10 2.09 1go5A2 LYS 70 H 0.05 0.13 -0.25 -0.55 8.42 7.79 1go5A2 LYS 70 HA 0.04 0.10 -0.03 -0.75 4.32 3.67 1go5A2 LYS 70 HB2 0.03 -0.01 -0.08 -0.04 1.87 1.77 1go5A2 LYS 70 HB3 0.03 -0.09 -0.32 -0.04 1.79 1.37 1go5A2 LYS 70 HG2 0.05 0.02 -0.08 -0.04 1.46 1.41 1go5A2 LYS 70 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 1go5A2 LYS 70 HD2 0.07 0.01 0.00 -0.04 1.69 1.73 1go5A2 LYS 70 HD3 0.07 -0.11 0.01 -0.04 1.68 1.61 1go5A2 LYS 70 HE2 0.14 -0.03 0.11 -0.04 2.99 3.16 1go5A2 LYS 70 HE3 0.08 0.09 0.15 -0.04 2.99 3.26