============================================================================= 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 0.030 1.952 -0.606 -99.200 -91.000 TRP 34 1.040 -1.021 -6.853 4.902 -99.200 -91.000 TRP6 34 1.020 -1.008 -9.076 4.183 -99.200 -91.000 TRP 44 1.040 9.152 3.054 -0.187 -99.200 -91.000 TRP6 44 1.020 7.760 2.588 1.653 -99.200 -91.000 TYR 46 0.840 0.745 8.279 -0.123 -99.200 -91.000 PHE 53 1.000 -4.166 -1.047 -1.737 -99.200 -91.000 HIS 55 0.900 -6.622 -4.880 -11.758 -99.200 -91.000 PHE 67 1.000 -7.205 -4.261 2.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1go5A13 PRO 2 HA -0.00 -0.09 0.17 -0.51 4.44 4.00 1go5A13 PRO 2 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.33 1go5A13 PRO 2 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 1go5A13 PRO 2 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 1go5A13 PRO 2 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.01 1go5A13 PRO 2 HD2 -0.00 -0.00 0.01 -0.04 3.68 3.65 1go5A13 PRO 2 HD3 -0.00 -0.01 0.03 -0.04 3.65 3.62 1go5A13 ALA 3 H -0.00 0.13 -0.07 -0.55 8.40 7.90 1go5A13 ALA 3 HA -0.00 0.11 0.47 -0.75 4.34 4.16 1go5A13 ALA 3 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.32 1go5A13 PRO 4 HA -0.00 0.08 0.47 -0.51 4.44 4.48 1go5A13 PRO 4 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.26 1go5A13 PRO 4 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1go5A13 PRO 4 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1go5A13 PRO 4 HG3 -0.00 0.06 0.03 -0.04 2.03 2.07 1go5A13 PRO 4 HD2 -0.00 0.17 0.08 -0.04 3.68 3.88 1go5A13 PRO 4 HD3 -0.00 0.10 0.01 -0.04 3.65 3.71 1go5A13 THR 5 H -0.00 0.12 -0.18 -0.55 8.28 7.67 1go5A13 THR 5 HA -0.01 0.23 0.85 -0.75 4.39 4.72 1go5A13 THR 5 HB -0.01 0.00 0.10 -0.04 4.32 4.37 1go5A13 THR 5 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1go5A13 PRO 6 HA -0.00 0.04 0.30 -0.51 4.44 4.27 1go5A13 PRO 6 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.20 1go5A13 PRO 6 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 1go5A13 PRO 6 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 1go5A13 PRO 6 HG3 -0.00 0.06 -0.01 -0.04 2.03 2.03 1go5A13 PRO 6 HD2 -0.00 0.11 0.03 -0.04 3.68 3.78 1go5A13 PRO 6 HD3 -0.00 0.21 -0.64 -0.04 3.65 3.18 1go5A13 SER 7 H -0.00 0.12 -0.44 -0.55 8.46 7.59 1go5A13 SER 7 HA -0.00 0.19 0.83 -0.75 4.49 4.75 1go5A13 SER 7 HB2 -0.00 0.01 -0.17 -0.04 3.95 3.74 1go5A13 SER 7 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.85 1go5A13 SER 8 H -0.01 0.23 -0.10 -0.55 8.46 8.04 1go5A13 SER 8 HA -0.01 -0.05 0.40 -0.75 4.49 4.09 1go5A13 SER 8 HB2 -0.01 0.08 -0.50 -0.04 3.95 3.49 1go5A13 SER 8 HB3 -0.01 0.00 -0.00 -0.04 3.93 3.88 1go5A13 SER 9 H -0.01 0.09 0.05 -0.55 8.46 8.05 1go5A13 SER 9 HA -0.01 0.03 0.40 -0.75 4.49 4.15 1go5A13 SER 9 HB2 -0.01 0.13 -0.38 -0.04 3.95 3.65 1go5A13 SER 9 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1go5A13 PRO 10 HA -0.00 0.10 0.39 -0.51 4.44 4.42 1go5A13 PRO 10 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.28 1go5A13 PRO 10 HB3 -0.00 0.00 0.08 -0.04 2.02 2.05 1go5A13 PRO 10 HG2 -0.00 0.08 0.05 -0.04 2.03 2.11 1go5A13 PRO 10 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1go5A13 PRO 10 HD2 -0.01 0.13 0.21 -0.04 3.68 3.97 1go5A13 PRO 10 HD3 -0.01 0.05 0.13 -0.04 3.65 3.78 1go5A13 VAL 11 H -0.00 0.11 -0.25 -0.55 8.24 7.55 1go5A13 VAL 11 HA 0.00 0.15 0.56 -0.75 4.13 4.09 1go5A13 VAL 11 HB 0.00 0.04 0.06 -0.04 2.12 2.18 1go5A13 VAL 11 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.69 1go5A13 VAL 11 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 1go5A13 PRO 12 HA -0.00 0.02 0.38 -0.51 4.44 4.33 1go5A13 PRO 12 HB2 0.01 0.01 0.03 -0.04 2.28 2.30 1go5A13 PRO 12 HB3 0.01 -0.01 0.12 -0.04 2.02 2.09 1go5A13 PRO 12 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 1go5A13 PRO 12 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1go5A13 PRO 12 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 1go5A13 PRO 12 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 1go5A13 THR 13 H -0.01 0.15 0.17 -0.55 8.28 8.04 1go5A13 THR 13 HA 0.01 0.07 0.45 -0.75 4.39 4.16 1go5A13 THR 13 HB -0.00 0.22 -0.19 -0.04 4.32 4.31 1go5A13 THR 13 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 1go5A13 LEU 14 H -0.01 0.06 0.13 -0.55 8.37 8.01 1go5A13 LEU 14 HA -0.12 0.03 0.34 -0.75 4.35 3.86 1go5A13 LEU 14 HB2 -0.02 0.05 -0.47 -0.04 1.64 1.15 1go5A13 LEU 14 HB3 -0.12 0.05 0.31 -0.04 1.64 1.84 1go5A13 LEU 14 HG 0.04 0.05 0.03 -0.04 1.64 1.71 1go5A13 LEU 14 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1go5A13 LEU 14 HD23 -0.87 0.02 0.11 -0.04 0.89 0.11 1go5A13 SER 15 H -0.25 0.18 0.28 -0.55 8.46 8.12 1go5A13 SER 15 HA -0.10 0.17 0.34 -0.75 4.49 4.14 1go5A13 SER 15 HB2 -0.11 0.12 -0.45 -0.04 3.95 3.47 1go5A13 SER 15 HB3 -0.13 -0.17 0.05 -0.04 3.93 3.64 1go5A13 PRO 16 HA -0.11 0.08 0.40 -0.51 4.44 4.30 1go5A13 PRO 16 HB2 -0.08 0.05 0.01 -0.04 2.28 2.22 1go5A13 PRO 16 HB3 -0.07 0.07 0.12 -0.04 2.02 2.10 1go5A13 PRO 16 HG2 -0.06 0.10 0.09 -0.04 2.03 2.12 1go5A13 PRO 16 HG3 -0.06 0.08 0.11 -0.04 2.03 2.12 1go5A13 PRO 16 HD2 -0.09 0.14 0.21 -0.04 3.68 3.91 1go5A13 PRO 16 HD3 -0.08 0.19 0.22 -0.04 3.65 3.94 1go5A13 GLU 17 H -0.21 0.10 -0.65 -0.55 8.60 7.29 1go5A13 GLU 17 HA -0.18 0.09 0.30 -0.75 4.29 3.75 1go5A13 GLU 17 HB2 -0.21 0.10 0.03 -0.04 2.09 1.97 1go5A13 GLU 17 HB3 -0.35 -0.06 -0.02 -0.04 1.99 1.52 1go5A13 GLU 17 HG2 -1.10 -0.05 -0.08 -0.04 2.34 1.06 1go5A13 GLU 17 HG3 -1.10 -0.04 -0.52 -0.04 2.34 0.65 1go5A13 GLN 18 H -0.61 0.43 -0.17 -0.55 8.47 7.57 1go5A13 GLN 18 HA -2.23 0.03 0.40 -0.75 4.36 1.81 1go5A13 GLN 18 HB2 -0.59 0.00 0.17 -0.04 2.15 1.69 1go5A13 GLN 18 HB3 -0.25 0.03 0.08 -0.04 2.02 1.84 1go5A13 GLN 18 HG2 0.21 -0.08 -0.05 -0.04 2.40 2.44 1go5A13 GLN 18 HG3 0.21 0.01 0.03 -0.04 2.39 2.59 1go5A13 GLN 18 HE21 0.05 -0.04 -0.17 -0.04 6.97 6.78 1go5A13 GLN 18 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 1go5A13 GLN 19 H -0.17 0.33 -0.10 -0.55 8.47 7.99 1go5A13 GLN 19 HA 0.04 0.05 0.65 -0.75 4.36 4.34 1go5A13 GLN 19 HB2 -0.05 0.07 0.15 -0.04 2.15 2.27 1go5A13 GLN 19 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 1go5A13 GLN 19 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.32 1go5A13 GLN 19 HG3 -0.03 0.02 0.03 -0.04 2.39 2.37 1go5A13 GLN 19 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1go5A13 GLN 19 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1go5A13 GLU 20 H -0.08 0.39 -0.20 -0.55 8.60 8.17 1go5A13 GLU 20 HA 0.02 0.07 0.44 -0.75 4.29 4.06 1go5A13 GLU 20 HB2 -0.06 0.02 0.01 -0.04 2.09 2.02 1go5A13 GLU 20 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.95 1go5A13 GLU 20 HG2 -0.02 0.01 0.08 -0.04 2.34 2.37 1go5A13 GLU 20 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.25 1go5A13 MET 21 H 0.13 0.30 -0.38 -0.55 8.47 7.98 1go5A13 MET 21 HA 0.42 0.20 0.80 -0.75 4.52 5.19 1go5A13 MET 21 HB2 0.73 0.07 0.14 -0.04 2.15 3.05 1go5A13 MET 21 HB3 0.69 -0.10 -0.08 -0.04 2.03 2.50 1go5A13 MET 21 HG2 0.34 0.05 -0.13 -0.04 2.63 2.84 1go5A13 MET 21 HG3 0.26 0.08 -0.08 -0.04 2.56 2.78 1go5A13 MET 21 HE3 0.20 0.01 -0.12 -0.04 2.10 2.15 1go5A13 LEU 22 H 0.52 0.49 0.13 -0.55 8.37 8.97 1go5A13 LEU 22 HA 0.14 -0.07 0.21 -0.75 4.35 3.88 1go5A13 LEU 22 HB2 0.22 0.29 0.24 -0.04 1.64 2.35 1go5A13 LEU 22 HB3 0.13 0.05 -0.07 -0.04 1.64 1.71 1go5A13 LEU 22 HG 0.32 -0.03 -0.06 -0.04 1.64 1.83 1go5A13 LEU 22 HD13 0.25 0.03 -0.05 -0.04 0.93 1.11 1go5A13 LEU 22 HD23 -0.02 -0.04 -0.36 -0.04 0.89 0.43 1go5A13 GLN 23 H 0.15 0.28 -0.32 -0.55 8.47 8.03 1go5A13 GLN 23 HA 0.10 0.02 0.41 -0.75 4.36 4.14 1go5A13 GLN 23 HB2 0.07 -0.00 0.11 -0.04 2.15 2.30 1go5A13 GLN 23 HB3 0.10 0.11 0.05 -0.04 2.02 2.24 1go5A13 GLN 23 HG2 0.07 0.03 -0.10 -0.04 2.40 2.36 1go5A13 GLN 23 HG3 0.08 -0.03 -0.13 -0.04 2.39 2.27 1go5A13 GLN 23 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 1go5A13 GLN 23 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 1go5A13 ALA 24 H 0.22 0.29 -0.18 -0.55 8.40 8.18 1go5A13 ALA 24 HA 0.15 0.07 0.53 -0.75 4.34 4.33 1go5A13 ALA 24 HB3 0.28 0.02 0.11 -0.04 1.41 1.78 1go5A13 PHE 25 H 0.26 0.37 -0.58 -0.55 8.34 7.84 1go5A13 PHE 25 HA -0.37 0.13 0.61 -0.75 4.62 4.23 1go5A13 PHE 25 HB2 -0.17 -0.02 -0.21 -0.04 3.15 2.71 1go5A13 PHE 25 HB3 -0.09 0.08 -0.04 -0.04 3.06 2.96 1go5A13 PHE 25 HD2 -0.39 0.04 -0.26 -0.04 7.28 6.63 1go5A13 PHE 25 HE2 -0.73 -0.15 -0.11 -0.04 7.38 6.35 1go5A13 PHE 25 HZ -0.30 0.00 -0.30 -0.04 7.32 6.67 1go5A13 SER 26 H 0.16 0.45 -0.13 -0.55 8.46 8.40 1go5A13 SER 26 HA 0.12 -0.10 0.25 -0.75 4.49 4.00 1go5A13 SER 26 HB2 0.08 0.05 -0.49 -0.04 3.95 3.55 1go5A13 SER 26 HB3 0.10 0.07 0.07 -0.04 3.93 4.13 1go5A13 THR 27 H 0.06 0.21 -0.36 -0.55 8.28 7.64 1go5A13 THR 27 HA 0.06 0.06 0.26 -0.75 4.39 4.02 1go5A13 THR 27 HB 0.04 0.00 0.02 -0.04 4.32 4.34 1go5A13 THR 27 HG23 0.06 0.01 0.03 -0.04 1.22 1.29 1go5A13 GLN 28 H -0.11 0.20 -0.96 -0.55 8.47 7.06 1go5A13 GLN 28 HA -0.10 0.03 0.30 -0.75 4.36 3.83 1go5A13 GLN 28 HB2 -0.52 0.17 0.20 -0.04 2.15 1.95 1go5A13 GLN 28 HB3 -0.25 -0.04 0.09 -0.04 2.02 1.78 1go5A13 GLN 28 HG2 -1.38 0.01 0.17 -0.04 2.40 1.17 1go5A13 GLN 28 HG3 -0.74 -0.10 0.05 -0.04 2.39 1.56 1go5A13 GLN 28 HE21 -0.12 0.01 0.00 -0.04 6.97 6.81 1go5A13 GLN 28 HE22 -0.25 -0.05 0.01 -0.04 7.69 7.35 1go5A13 SER 29 H 0.35 0.08 0.02 -0.55 8.46 8.37 1go5A13 SER 29 HA 0.15 0.28 0.86 -0.75 4.49 5.04 1go5A13 SER 29 HB2 0.33 -0.01 0.03 -0.04 3.95 4.26 1go5A13 SER 29 HB3 0.58 -0.10 0.09 -0.04 3.93 4.46 1go5A13 GLY 30 H 0.21 0.27 -0.64 -0.55 8.43 7.72 1go5A13 GLY 30 HA2 0.30 0.11 0.60 -0.51 4.01 4.51 1go5A13 GLY 30 HA3 0.16 0.01 0.25 -0.51 4.01 3.92 1go5A13 MET 31 H 0.53 -0.14 -0.43 -0.55 8.47 7.88 1go5A13 MET 31 HA -1.43 -0.06 0.10 -0.75 4.52 2.38 1go5A13 MET 31 HB2 0.62 -0.02 0.04 -0.04 2.15 2.74 1go5A13 MET 31 HB3 0.13 0.06 0.04 -0.04 2.03 2.21 1go5A13 MET 31 HG2 0.24 -0.06 -0.08 -0.04 2.63 2.68 1go5A13 MET 31 HG3 0.01 0.03 0.06 -0.04 2.56 2.61 1go5A13 MET 31 HE3 0.33 -0.00 -0.14 -0.04 2.10 2.24 1go5A13 ASN 32 H -0.32 -0.15 0.13 -0.55 8.53 7.64 1go5A13 ASN 32 HA 0.04 0.32 0.64 -0.75 4.76 5.01 1go5A13 ASN 32 HB2 0.22 -0.10 0.34 -0.04 2.88 3.30 1go5A13 ASN 32 HB3 0.40 -0.34 0.16 -0.04 2.79 2.97 1go5A13 ASN 32 HD21 0.52 -0.17 0.06 -0.04 7.03 7.40 1go5A13 ASN 32 HD22 0.19 0.05 0.10 -0.04 7.74 8.04 1go5A13 LEU 33 H 0.10 0.25 0.15 -0.55 8.37 8.32 1go5A13 LEU 33 HA 0.08 0.24 0.67 -0.75 4.35 4.58 1go5A13 LEU 33 HB2 0.06 0.05 0.14 -0.04 1.64 1.85 1go5A13 LEU 33 HB3 0.05 0.00 0.17 -0.04 1.64 1.82 1go5A13 LEU 33 HG 0.09 0.10 -0.15 -0.04 1.64 1.64 1go5A13 LEU 33 HD13 0.06 0.04 0.05 -0.04 0.93 1.05 1go5A13 LEU 33 HD23 0.07 -0.02 0.01 -0.04 0.89 0.90 1go5A13 GLU 34 H 0.15 -0.08 -0.57 -0.55 8.60 7.55 1go5A13 GLU 34 HA -0.04 0.26 0.83 -0.75 4.29 4.59 1go5A13 GLU 34 HB2 -0.27 -0.03 0.01 -0.04 2.09 1.77 1go5A13 GLU 34 HB3 -0.22 0.06 0.02 -0.04 1.99 1.80 1go5A13 GLU 34 HG2 0.00 -0.14 -0.64 -0.04 2.34 1.52 1go5A13 GLU 34 HG3 -0.06 0.05 -0.08 -0.04 2.34 2.21 1go5A13 TRP 35 H 0.34 0.04 0.05 -0.55 7.97 7.85 1go5A13 TRP 35 HA -0.07 0.17 0.52 -0.75 4.62 4.49 1go5A13 TRP 35 HB2 -0.07 0.03 0.05 -0.04 3.23 3.19 1go5A13 TRP 35 HB3 -0.03 0.07 0.08 -0.04 3.23 3.30 1go5A13 TRP 35 HD1 -0.10 -0.16 0.13 -0.04 7.22 7.05 1go5A13 TRP 35 HE1 -0.06 0.15 -0.13 -0.04 10.20 10.13 1go5A13 TRP 35 HE3 -0.01 -0.01 0.03 -0.04 7.59 7.56 1go5A13 TRP 35 HZ2 -0.01 0.02 -0.14 -0.04 7.44 7.26 1go5A13 TRP 35 HZ3 -0.00 0.05 0.03 -0.04 7.13 7.17 1go5A13 TRP 35 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.16 1go5A13 SER 36 H 0.10 0.16 -0.19 -0.55 8.46 7.98 1go5A13 SER 36 HA -0.49 0.06 0.24 -0.75 4.49 3.54 1go5A13 SER 36 HB2 -0.45 -0.03 -0.13 -0.04 3.95 3.30 1go5A13 SER 36 HB3 0.02 0.11 -0.13 -0.04 3.93 3.88 1go5A13 GLN 37 H -0.13 0.17 -0.91 -0.55 8.47 7.05 1go5A13 GLN 37 HA -0.41 0.04 0.29 -0.75 4.36 3.53 1go5A13 GLN 37 HB2 0.07 0.02 0.01 -0.04 2.15 2.21 1go5A13 GLN 37 HB3 -0.07 0.25 0.08 -0.04 2.02 2.24 1go5A13 GLN 37 HG2 0.00 0.02 -0.19 -0.04 2.40 2.20 1go5A13 GLN 37 HG3 0.09 -0.07 -0.15 -0.04 2.39 2.22 1go5A13 GLN 37 HE21 0.25 -0.01 -0.07 -0.04 6.97 7.10 1go5A13 GLN 37 HE22 0.15 0.02 -0.03 -0.04 7.69 7.79 1go5A13 LYS 38 H -0.15 0.33 -0.12 -0.55 8.42 7.92 1go5A13 LYS 38 HA -0.15 0.06 0.35 -0.75 4.32 3.83 1go5A13 LYS 38 HB2 -0.05 0.02 0.13 -0.04 1.87 1.93 1go5A13 LYS 38 HB3 -0.02 0.10 0.11 -0.04 1.79 1.94 1go5A13 LYS 38 HG2 -0.05 -0.07 -0.01 -0.04 1.46 1.29 1go5A13 LYS 38 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 1go5A13 LYS 38 HD2 0.05 -0.00 -0.09 -0.04 1.69 1.60 1go5A13 LYS 38 HD3 0.02 -0.00 -0.10 -0.04 1.68 1.56 1go5A13 LYS 38 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1go5A13 LYS 38 HE3 0.11 -0.01 -0.00 -0.04 2.99 3.05 1go5A13 CYS 39 H -0.30 0.33 -0.38 -0.55 8.50 7.60 1go5A13 CYS 39 HA -0.10 0.09 0.41 -0.75 4.58 4.22 1go5A13 CYS 39 HB2 -0.94 0.19 0.03 -0.04 2.97 2.21 1go5A13 CYS 39 HB3 0.07 -0.11 -0.17 -0.04 2.97 2.72 1go5A13 LEU 40 H -0.79 0.52 -0.33 -0.55 8.37 7.23 1go5A13 LEU 40 HA -0.53 -0.11 0.73 -0.75 4.35 3.69 1go5A13 LEU 40 HB2 -1.92 0.16 0.11 -0.04 1.64 -0.05 1go5A13 LEU 40 HB3 -1.53 -0.07 0.20 -0.04 1.64 0.20 1go5A13 LEU 40 HG -0.68 -0.09 -0.16 -0.04 1.64 0.67 1go5A13 LEU 40 HD13 -0.64 0.02 -0.20 -0.04 0.93 0.06 1go5A13 LEU 40 HD23 0.29 -0.05 -0.07 -0.04 0.89 1.03 1go5A13 GLN 41 H -0.49 0.30 -0.52 -0.55 8.47 7.21 1go5A13 GLN 41 HA -0.36 0.17 0.97 -0.75 4.36 4.39 1go5A13 GLN 41 HB2 -0.19 0.05 0.09 -0.04 2.15 2.06 1go5A13 GLN 41 HB3 -0.04 0.01 0.02 -0.04 2.02 1.97 1go5A13 GLN 41 HG2 -0.28 -0.01 -0.29 -0.04 2.40 1.78 1go5A13 GLN 41 HG3 -0.06 -0.07 -0.30 -0.04 2.39 1.92 1go5A13 GLN 41 HE21 0.08 -0.02 -0.09 -0.04 6.97 6.90 1go5A13 GLN 41 HE22 0.13 0.02 -0.05 -0.04 7.69 7.75 1go5A13 ASP 42 H -0.20 0.24 0.08 -0.55 8.40 7.97 1go5A13 ASP 42 HA -0.04 0.19 0.63 -0.75 4.63 4.66 1go5A13 ASP 42 HB2 -0.07 0.06 0.18 -0.04 2.71 2.84 1go5A13 ASP 42 HB3 -0.02 0.02 -0.00 -0.04 2.70 2.65 1go5A13 ASN 43 H -0.14 0.04 -0.10 -0.55 8.53 7.79 1go5A13 ASN 43 HA -0.00 0.27 0.67 -0.75 4.76 4.95 1go5A13 ASN 43 HB2 -0.05 -0.11 0.09 -0.04 2.88 2.76 1go5A13 ASN 43 HB3 0.01 -0.05 0.04 -0.04 2.79 2.75 1go5A13 ASN 43 HD21 -0.06 0.00 0.14 -0.04 7.03 7.06 1go5A13 ASN 43 HD22 0.01 0.06 0.01 -0.04 7.74 7.78 1go5A13 ASN 44 H -0.12 -0.03 -0.63 -0.55 8.53 7.20 1go5A13 ASN 44 HA 0.15 0.12 0.14 -0.75 4.76 4.42 1go5A13 ASN 44 HB2 0.07 0.03 -0.34 -0.04 2.88 2.59 1go5A13 ASN 44 HB3 0.10 0.14 0.35 -0.04 2.79 3.33 1go5A13 ASN 44 HD21 0.09 0.02 0.03 -0.04 7.03 7.13 1go5A13 ASN 44 HD22 0.09 -0.02 0.02 -0.04 7.74 7.79 1go5A13 TRP 45 H -0.32 -0.04 -0.13 -0.55 7.97 6.93 1go5A13 TRP 45 HA 0.07 -0.11 0.34 -0.75 4.62 4.17 1go5A13 TRP 45 HB2 0.04 0.28 0.03 -0.04 3.23 3.54 1go5A13 TRP 45 HB3 0.07 -0.05 0.12 -0.04 3.23 3.33 1go5A13 TRP 45 HD1 0.01 -0.05 -0.27 -0.04 7.22 6.87 1go5A13 TRP 45 HE1 -0.01 -0.05 0.01 -0.04 10.20 10.10 1go5A13 TRP 45 HE3 0.07 -0.02 -0.00 -0.04 7.59 7.60 1go5A13 TRP 45 HZ2 -0.04 0.00 -0.04 -0.04 7.44 7.32 1go5A13 TRP 45 HZ3 -0.00 -0.14 0.17 -0.04 7.13 7.11 1go5A13 TRP 45 HH2 -0.05 -0.01 0.04 -0.04 7.19 7.13 1go5A13 ASP 46 H 0.09 -0.03 -0.23 -0.55 8.40 7.68 1go5A13 ASP 46 HA 0.15 0.29 0.46 -0.75 4.63 4.78 1go5A13 ASP 46 HB2 0.08 0.28 0.01 -0.04 2.71 3.05 1go5A13 ASP 46 HB3 0.08 -0.31 0.10 -0.04 2.70 2.53 1go5A13 TYR 47 H 0.17 -0.06 -0.12 -0.55 8.29 7.73 1go5A13 TYR 47 HA 0.20 -0.00 0.23 -0.75 4.56 4.24 1go5A13 TYR 47 HB2 0.15 0.07 -0.33 -0.04 3.06 2.91 1go5A13 TYR 47 HB3 0.07 0.22 0.31 -0.04 2.98 3.53 1go5A13 TYR 47 HD2 0.11 -0.04 -0.15 -0.04 7.15 7.02 1go5A13 TYR 47 HE2 0.05 0.05 -0.06 -0.04 6.85 6.84 1go5A13 THR 48 H 0.14 0.05 -0.68 -0.55 8.28 7.24 1go5A13 THR 48 HA -0.02 0.32 0.91 -0.75 4.39 4.84 1go5A13 THR 48 HB 0.07 -0.04 0.03 -0.04 4.32 4.33 1go5A13 THR 48 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1go5A13 ARG 49 H 0.06 0.09 0.04 -0.55 8.46 8.09 1go5A13 ARG 49 HA 0.03 0.19 0.44 -0.75 4.34 4.24 1go5A13 ARG 49 HB2 0.04 0.04 0.12 -0.04 1.90 2.06 1go5A13 ARG 49 HB3 0.04 -0.00 0.01 -0.04 1.80 1.81 1go5A13 ARG 49 HG2 0.03 0.04 0.05 -0.04 1.67 1.75 1go5A13 ARG 49 HG3 0.03 0.07 0.03 -0.04 1.67 1.76 1go5A13 ARG 49 HD2 0.03 -0.03 -0.09 -0.04 3.22 3.10 1go5A13 ARG 49 HD3 0.03 -0.04 0.17 -0.04 3.22 3.34 1go5A13 SER 50 H 0.05 -0.09 -0.33 -0.55 8.46 7.55 1go5A13 SER 50 HA 0.07 0.21 0.52 -0.75 4.49 4.53 1go5A13 SER 50 HB2 0.18 0.05 -0.28 -0.04 3.95 3.86 1go5A13 SER 50 HB3 -0.01 0.07 0.15 -0.04 3.93 4.09 1go5A13 ALA 51 H -0.02 0.10 -0.26 -0.55 8.40 7.68 1go5A13 ALA 51 HA -0.23 0.01 0.29 -0.75 4.34 3.66 1go5A13 ALA 51 HB3 -1.22 0.08 0.04 -0.04 1.41 0.26 1go5A13 GLN 52 H -0.02 0.08 -1.04 -0.55 8.47 6.94 1go5A13 GLN 52 HA 0.02 0.07 0.41 -0.75 4.36 4.11 1go5A13 GLN 52 HB2 -0.00 0.13 0.09 -0.04 2.15 2.33 1go5A13 GLN 52 HB3 0.02 0.01 0.15 -0.04 2.02 2.17 1go5A13 GLN 52 HG2 0.02 0.00 -0.10 -0.04 2.40 2.28 1go5A13 GLN 52 HG3 0.02 -0.04 -0.07 -0.04 2.39 2.26 1go5A13 GLN 52 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 1go5A13 GLN 52 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1go5A13 ALA 53 H 0.09 0.48 -0.05 -0.55 8.40 8.37 1go5A13 ALA 53 HA 0.09 0.07 0.50 -0.75 4.34 4.24 1go5A13 ALA 53 HB3 0.09 0.02 0.14 -0.04 1.41 1.62 1go5A13 PHE 54 H 0.28 0.36 -0.43 -0.55 8.34 8.00 1go5A13 PHE 54 HA 0.09 0.04 0.45 -0.75 4.62 4.44 1go5A13 PHE 54 HB2 0.20 -0.06 0.00 -0.04 3.15 3.25 1go5A13 PHE 54 HB3 0.16 0.02 0.08 -0.04 3.06 3.28 1go5A13 PHE 54 HD2 0.12 0.12 -0.16 -0.04 7.28 7.33 1go5A13 PHE 54 HE2 0.12 -0.01 -0.04 -0.04 7.38 7.41 1go5A13 PHE 54 HZ 0.41 -0.11 -0.00 -0.04 7.32 7.58 1go5A13 THR 55 H 0.26 0.42 -0.39 -0.55 8.28 8.02 1go5A13 THR 55 HA 0.03 0.03 0.43 -0.75 4.39 4.12 1go5A13 THR 55 HB 0.06 -0.02 0.08 -0.04 4.32 4.39 1go5A13 THR 55 HG23 0.13 -0.00 0.17 -0.04 1.22 1.48 1go5A13 HIS 56 H 0.13 0.32 -0.39 -0.55 8.41 7.92 1go5A13 HIS 56 HA -0.04 0.07 0.38 -0.75 4.63 4.29 1go5A13 HIS 56 HB2 -0.00 0.03 0.13 -0.04 3.26 3.38 1go5A13 HIS 56 HB3 -0.02 0.12 0.05 -0.04 3.20 3.31 1go5A13 HIS 56 HD2 -0.03 -0.02 0.12 -0.04 6.97 6.99 1go5A13 HIS 56 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 1go5A13 LEU 57 H -0.08 0.35 -0.53 -0.55 8.37 7.56 1go5A13 LEU 57 HA -0.20 0.07 0.64 -0.75 4.35 4.11 1go5A13 LEU 57 HB2 -0.27 0.27 0.15 -0.04 1.64 1.75 1go5A13 LEU 57 HB3 -0.17 -0.38 0.21 -0.04 1.64 1.26 1go5A13 LEU 57 HG -0.12 0.03 -0.02 -0.04 1.64 1.48 1go5A13 LEU 57 HD13 -0.01 -0.00 0.06 -0.04 0.93 0.94 1go5A13 LEU 57 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1go5A13 LYS 58 H -0.24 0.32 -0.17 -0.55 8.42 7.77 1go5A13 LYS 58 HA -0.36 0.11 0.64 -0.75 4.32 3.96 1go5A13 LYS 58 HB2 -0.18 0.07 0.07 -0.04 1.87 1.79 1go5A13 LYS 58 HB3 -0.37 0.06 0.14 -0.04 1.79 1.58 1go5A13 LYS 58 HG2 -0.67 0.20 0.16 -0.04 1.46 1.11 1go5A13 LYS 58 HG3 -0.34 -0.05 0.01 -0.04 1.46 1.04 1go5A13 LYS 58 HD2 -1.33 -0.10 -0.04 -0.04 1.69 0.18 1go5A13 LYS 58 HD3 -0.57 0.11 0.02 -0.04 1.68 1.19 1go5A13 LYS 58 HE2 -0.46 -0.21 -0.60 -0.04 2.99 1.67 1go5A13 LYS 58 HE3 -0.22 -0.09 -0.09 -0.04 2.99 2.54 1go5A13 ALA 59 H -0.09 0.21 -0.24 -0.55 8.40 7.73 1go5A13 ALA 59 HA -0.07 0.14 0.60 -0.75 4.34 4.26 1go5A13 ALA 59 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 1go5A13 LYS 60 H -0.10 -0.01 -0.35 -0.55 8.42 7.41 1go5A13 LYS 60 HA -0.06 0.19 0.89 -0.75 4.32 4.58 1go5A13 LYS 60 HB2 -0.17 -0.04 0.15 -0.04 1.87 1.77 1go5A13 LYS 60 HB3 -0.10 0.00 -0.01 -0.04 1.79 1.64 1go5A13 LYS 60 HG2 0.00 -0.03 -0.28 -0.04 1.46 1.11 1go5A13 LYS 60 HG3 -0.09 0.02 0.01 -0.04 1.46 1.36 1go5A13 LYS 60 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1go5A13 LYS 60 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 1go5A13 LYS 60 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 1go5A13 LYS 60 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 1go5A13 GLY 61 H -0.15 -0.02 0.08 -0.55 8.43 7.79 1go5A13 GLY 61 HA2 -0.11 0.19 0.91 -0.51 4.01 4.48 1go5A13 GLY 61 HA3 -0.16 0.08 0.40 -0.51 4.01 3.82 1go5A13 GLU 62 H -0.15 0.16 0.28 -0.55 8.60 8.34 1go5A13 GLU 62 HA -0.08 0.24 0.94 -0.75 4.29 4.64 1go5A13 GLU 62 HB2 -0.12 0.05 -0.03 -0.04 2.09 1.95 1go5A13 GLU 62 HB3 -0.11 -0.10 0.14 -0.04 1.99 1.87 1go5A13 GLU 62 HG2 -0.03 -0.04 -0.19 -0.04 2.34 2.03 1go5A13 GLU 62 HG3 -0.04 0.03 0.04 -0.04 2.34 2.33 1go5A13 ILE 63 H -0.12 -0.02 0.16 -0.55 8.25 7.72 1go5A13 ILE 63 HA -0.05 0.11 0.53 -0.75 4.18 4.01 1go5A13 ILE 63 HB 0.00 0.02 0.06 -0.04 1.89 1.93 1go5A13 ILE 63 HG12 0.06 -0.01 0.01 -0.04 1.49 1.51 1go5A13 ILE 63 HG13 -0.04 -0.05 0.02 -0.04 1.21 1.10 1go5A13 ILE 63 HG23 -0.20 0.04 -0.14 -0.04 0.93 0.59 1go5A13 ILE 63 HD13 -0.08 0.01 0.01 -0.04 0.88 0.77 1go5A13 PRO 64 HA -0.11 0.11 0.36 -0.51 4.44 4.29 1go5A13 PRO 64 HB2 -0.64 -0.12 0.04 -0.04 2.28 1.52 1go5A13 PRO 64 HB3 -0.03 0.06 0.10 -0.04 2.02 2.10 1go5A13 PRO 64 HG2 0.29 0.01 0.09 -0.04 2.03 2.38 1go5A13 PRO 64 HG3 0.05 0.14 0.11 -0.04 2.03 2.29 1go5A13 PRO 64 HD2 -0.44 0.00 0.20 -0.04 3.68 3.40 1go5A13 PRO 64 HD3 -0.02 0.26 0.29 -0.04 3.65 4.14 1go5A13 GLU 65 H -0.07 0.20 0.15 -0.55 8.60 8.32 1go5A13 GLU 65 HA 0.11 0.15 0.33 -0.75 4.29 4.13 1go5A13 GLU 65 HB2 -0.03 0.07 0.09 -0.04 2.09 2.18 1go5A13 GLU 65 HB3 -0.02 -0.10 0.05 -0.04 1.99 1.88 1go5A13 GLU 65 HG2 0.01 -0.10 -0.18 -0.04 2.34 2.04 1go5A13 GLU 65 HG3 0.05 0.12 -0.07 -0.04 2.34 2.41 1go5A13 VAL 66 H -0.09 0.04 -0.39 -0.55 8.24 7.26 1go5A13 VAL 66 HA 0.04 0.01 0.12 -0.75 4.13 3.55 1go5A13 VAL 66 HB 0.14 0.02 0.02 -0.04 2.12 2.26 1go5A13 VAL 66 HG13 0.06 -0.00 -0.09 -0.04 0.97 0.90 1go5A13 VAL 66 HG23 0.43 0.01 -0.14 -0.04 0.95 1.20 1go5A13 ALA 67 H -0.63 0.33 -0.81 -0.55 8.40 6.73 1go5A13 ALA 67 HA -0.30 -0.07 0.47 -0.75 4.34 3.68 1go5A13 ALA 67 HB3 -1.68 0.01 0.06 -0.04 1.41 -0.24 1go5A13 PHE 68 H -0.11 0.18 -0.14 -0.55 8.34 7.71 1go5A13 PHE 68 HA -0.01 0.29 0.53 -0.75 4.62 4.66 1go5A13 PHE 68 HB2 -0.08 0.03 0.15 -0.04 3.15 3.22 1go5A13 PHE 68 HB3 -0.03 0.06 0.08 -0.04 3.06 3.14 1go5A13 PHE 68 HD2 -0.09 0.08 -0.19 -0.04 7.28 7.03 1go5A13 PHE 68 HE2 -0.01 -0.11 -0.19 -0.04 7.38 7.03 1go5A13 PHE 68 HZ -0.30 -0.08 -0.06 -0.04 7.32 6.84 1go5A13 MET 69 H 0.01 0.18 -0.84 -0.55 8.47 7.27 1go5A13 MET 69 HA 0.05 -0.12 0.30 -0.75 4.52 3.99 1go5A13 MET 69 HB2 0.06 -0.04 -0.30 -0.04 2.15 1.82 1go5A13 MET 69 HB3 0.05 0.18 0.23 -0.04 2.03 2.45 1go5A13 MET 69 HG2 0.04 0.08 -0.08 -0.04 2.63 2.62 1go5A13 MET 69 HG3 0.04 -0.08 0.01 -0.04 2.56 2.49 1go5A13 MET 69 HE3 0.03 -0.02 -0.02 -0.04 2.10 2.04 1go5A13 LYS 70 H 0.04 0.03 -0.03 -0.55 8.42 7.91 1go5A13 LYS 70 HA 0.02 0.26 0.48 -0.75 4.32 4.33 1go5A13 LYS 70 HB2 0.03 0.02 -0.01 -0.04 1.87 1.87 1go5A13 LYS 70 HB3 0.04 -0.10 -0.20 -0.04 1.79 1.49 1go5A13 LYS 70 HG2 0.04 0.01 0.07 -0.04 1.46 1.54 1go5A13 LYS 70 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 1go5A13 LYS 70 HD2 0.08 0.01 0.03 -0.04 1.69 1.77 1go5A13 LYS 70 HD3 0.09 -0.11 0.02 -0.04 1.68 1.63 1go5A13 LYS 70 HE2 0.12 0.12 0.13 -0.04 2.99 3.32 1go5A13 LYS 70 HE3 0.06 -0.09 0.05 -0.04 2.99 2.97