============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 27 0.840 -5.977 9.693 6.610 -99.200 -91.000 TRP 38 1.040 0.720 7.086 -2.825 -99.200 -91.000 TRP6 38 1.020 -1.479 6.262 -2.598 -99.200 -91.000 TYR 51 0.840 2.152 7.024 -8.199 -99.200 -91.000 TYR 54 0.840 -0.061 -4.695 -4.561 -99.200 -91.000 TYR 55 0.840 -8.037 -4.057 -1.370 -99.200 -91.000 HIS 71 0.900 0.697 12.131 -5.505 -99.200 -91.000 TYR 73 0.840 -8.752 4.050 -4.140 -99.200 -91.000 TYR 81 0.840 -11.638 -3.061 17.618 -99.200 -91.000 TYR 84 0.840 -9.264 -4.991 6.376 -99.200 -91.000 PHE 86 1.000 -4.986 -0.296 3.752 -99.200 -91.000 TYR 91 0.840 3.333 -1.699 -11.109 -99.200 -91.000 HIS 94 0.900 12.907 3.218 -16.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5gA13 GLY 1 HA2 -0.01 -0.03 0.15 -0.51 4.01 3.61 1x5gA13 GLY 1 HA3 -0.01 -0.10 0.19 -0.51 4.01 3.59 1x5gA13 SER 2 H -0.01 0.08 0.06 -0.55 8.46 8.05 1x5gA13 SER 2 HA -0.00 -0.00 0.43 -0.75 4.49 4.15 1x5gA13 SER 2 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 1x5gA13 SER 2 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 1x5gA13 SER 3 H -0.01 0.26 0.36 -0.55 8.46 8.53 1x5gA13 SER 3 HA -0.01 0.05 0.47 -0.75 4.49 4.25 1x5gA13 SER 3 HB2 -0.01 0.20 -0.45 -0.04 3.95 3.65 1x5gA13 SER 3 HB3 -0.01 -0.02 -0.06 -0.04 3.93 3.80 1x5gA13 GLY 4 H -0.01 0.14 0.08 -0.55 8.43 8.09 1x5gA13 GLY 4 HA2 -0.01 0.21 0.68 -0.51 4.01 4.39 1x5gA13 GLY 4 HA3 -0.00 0.01 0.31 -0.51 4.01 3.82 1x5gA13 SER 5 H -0.01 0.11 0.01 -0.55 8.46 8.02 1x5gA13 SER 5 HA -0.01 -0.00 0.37 -0.75 4.49 4.10 1x5gA13 SER 5 HB2 -0.01 0.00 0.12 -0.04 3.95 4.02 1x5gA13 SER 5 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 1x5gA13 SER 6 H -0.01 0.15 0.25 -0.55 8.46 8.30 1x5gA13 SER 6 HA -0.01 0.13 0.82 -0.75 4.49 4.67 1x5gA13 SER 6 HB2 -0.00 0.08 0.07 -0.04 3.95 4.05 1x5gA13 SER 6 HB3 -0.00 -0.08 0.08 -0.04 3.93 3.88 1x5gA13 GLY 7 H -0.01 0.15 0.14 -0.55 8.43 8.17 1x5gA13 GLY 7 HA2 -0.00 0.03 0.30 -0.51 4.01 3.82 1x5gA13 GLY 7 HA3 -0.00 0.05 0.37 -0.51 4.01 3.91 1x5gA13 ARG 8 H -0.01 0.04 -0.37 -0.55 8.46 7.57 1x5gA13 ARG 8 HA -0.01 0.17 0.74 -0.75 4.34 4.48 1x5gA13 ARG 8 HB2 -0.01 0.01 -0.13 -0.04 1.90 1.73 1x5gA13 ARG 8 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 1x5gA13 ARG 8 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.54 1x5gA13 ARG 8 HG3 -0.01 -0.01 -0.15 -0.04 1.67 1.46 1x5gA13 ARG 8 HD2 -0.01 0.08 -0.03 -0.04 3.22 3.23 1x5gA13 ARG 8 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1x5gA13 VAL 9 H -0.01 0.32 0.05 -0.55 8.24 8.06 1x5gA13 VAL 9 HA -0.01 0.13 0.79 -0.75 4.13 4.29 1x5gA13 VAL 9 HB -0.01 0.03 0.07 -0.04 2.12 2.17 1x5gA13 VAL 9 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 1x5gA13 VAL 9 HG23 -0.01 0.05 -0.28 -0.04 0.95 0.68 1x5gA13 GLU 10 H -0.01 0.21 -0.04 -0.55 8.60 8.21 1x5gA13 GLU 10 HA -0.01 0.21 0.94 -0.75 4.29 4.67 1x5gA13 GLU 10 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1x5gA13 GLU 10 HB3 -0.01 0.04 0.00 -0.04 1.99 1.98 1x5gA13 GLU 10 HG2 -0.01 -0.02 -0.29 -0.04 2.34 1.98 1x5gA13 GLU 10 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.22 1x5gA13 THR 11 H -0.01 0.21 -0.00 -0.55 8.28 7.93 1x5gA13 THR 11 HA -0.01 0.11 0.86 -0.75 4.39 4.59 1x5gA13 THR 11 HB -0.01 -0.00 0.07 -0.04 4.32 4.34 1x5gA13 THR 11 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1x5gA13 GLN 12 H -0.02 0.09 0.14 -0.55 8.47 8.13 1x5gA13 GLN 12 HA -0.02 0.07 0.41 -0.75 4.36 4.07 1x5gA13 GLN 12 HB2 -0.03 -0.09 0.12 -0.04 2.15 2.11 1x5gA13 GLN 12 HB3 -0.03 0.14 0.04 -0.04 2.02 2.14 1x5gA13 GLN 12 HG2 -0.04 0.06 -0.01 -0.04 2.40 2.37 1x5gA13 GLN 12 HG3 -0.03 0.02 0.02 -0.04 2.39 2.36 1x5gA13 GLN 12 HE21 -0.03 0.03 -0.06 -0.04 6.97 6.86 1x5gA13 GLN 12 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.55 1x5gA13 PRO 13 HA -0.01 0.07 0.38 -0.51 4.44 4.37 1x5gA13 PRO 13 HB2 -0.01 -0.01 -0.06 -0.04 2.28 2.17 1x5gA13 PRO 13 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1x5gA13 PRO 13 HG2 -0.02 0.05 -0.08 -0.04 2.03 1.94 1x5gA13 PRO 13 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 1x5gA13 PRO 13 HD2 -0.02 0.12 0.17 -0.04 3.68 3.91 1x5gA13 PRO 13 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 1x5gA13 GLU 14 H -0.01 0.14 0.06 -0.55 8.60 8.24 1x5gA13 GLU 14 HA -0.02 0.21 0.92 -0.75 4.29 4.65 1x5gA13 GLU 14 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.17 1x5gA13 GLU 14 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 1x5gA13 GLU 14 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.24 1x5gA13 GLU 14 HG3 -0.01 0.02 -0.35 -0.04 2.34 1.95 1x5gA13 VAL 15 H -0.02 0.36 0.04 -0.55 8.24 8.06 1x5gA13 VAL 15 HA -0.04 0.06 0.45 -0.75 4.13 3.84 1x5gA13 VAL 15 HB -0.03 0.12 -0.20 -0.04 2.12 1.97 1x5gA13 VAL 15 HG13 -0.01 0.02 -0.33 -0.04 0.97 0.61 1x5gA13 VAL 15 HG23 -0.08 0.02 0.04 -0.04 0.95 0.88 1x5gA13 GLN 16 H -0.11 0.11 0.08 -0.55 8.47 8.00 1x5gA13 GLN 16 HA -0.06 0.01 0.40 -0.75 4.36 3.95 1x5gA13 GLN 16 HB2 -0.49 -0.01 0.17 -0.04 2.15 1.78 1x5gA13 GLN 16 HB3 -0.19 -0.00 0.04 -0.04 2.02 1.83 1x5gA13 GLN 16 HG2 -0.14 -0.00 0.04 -0.04 2.40 2.26 1x5gA13 GLN 16 HG3 -0.09 0.02 0.06 -0.04 2.39 2.34 1x5gA13 GLN 16 HE21 -0.07 0.00 0.03 -0.04 6.97 6.90 1x5gA13 GLN 16 HE22 -0.07 0.05 0.06 -0.04 7.69 7.68 1x5gA13 LEU 17 H -0.01 0.14 0.35 -0.55 8.37 8.30 1x5gA13 LEU 17 HA 0.08 0.16 0.92 -0.75 4.35 4.76 1x5gA13 LEU 17 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 1x5gA13 LEU 17 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.68 1x5gA13 LEU 17 HG -0.02 0.08 -0.42 -0.04 1.64 1.24 1x5gA13 LEU 17 HD13 0.03 -0.02 -0.63 -0.04 0.93 0.27 1x5gA13 LEU 17 HD23 -0.03 0.03 -0.20 -0.04 0.89 0.65 1x5gA13 PRO 18 HA 0.04 -0.02 0.55 -0.51 4.44 4.50 1x5gA13 PRO 18 HB2 0.03 0.12 0.12 -0.04 2.28 2.51 1x5gA13 PRO 18 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1x5gA13 PRO 18 HG2 -0.05 0.01 0.11 -0.04 2.03 2.07 1x5gA13 PRO 18 HG3 -0.05 -0.01 -0.04 -0.04 2.03 1.88 1x5gA13 PRO 18 HD2 -0.03 0.14 0.31 -0.04 3.68 4.06 1x5gA13 PRO 18 HD3 0.02 0.14 0.25 -0.04 3.65 4.02 1x5gA13 GLY 19 H 0.05 0.12 0.20 -0.55 8.43 8.25 1x5gA13 GLY 19 HA2 0.01 0.16 0.92 -0.51 4.01 4.60 1x5gA13 GLY 19 HA3 0.03 0.08 0.34 -0.51 4.01 3.95 1x5gA13 PRO 20 HA 0.01 0.05 0.34 -0.51 4.44 4.33 1x5gA13 PRO 20 HB2 0.02 0.06 -0.08 -0.04 2.28 2.24 1x5gA13 PRO 20 HB3 0.00 0.03 -0.10 -0.04 2.02 1.91 1x5gA13 PRO 20 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1x5gA13 PRO 20 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1x5gA13 PRO 20 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 1x5gA13 PRO 20 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 1x5gA13 ALA 21 H 0.05 0.11 0.16 -0.55 8.40 8.17 1x5gA13 ALA 21 HA 0.14 0.07 0.36 -0.75 4.34 4.16 1x5gA13 ALA 21 HB3 0.15 -0.04 0.12 -0.04 1.41 1.59 1x5gA13 PRO 22 HA 0.06 0.08 0.41 -0.51 4.44 4.47 1x5gA13 PRO 22 HB2 0.04 -0.05 0.05 -0.04 2.28 2.28 1x5gA13 PRO 22 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 1x5gA13 PRO 22 HG2 0.05 -0.02 -0.32 -0.04 2.03 1.69 1x5gA13 PRO 22 HG3 0.05 -0.08 -0.07 -0.04 2.03 1.89 1x5gA13 PRO 22 HD2 0.11 0.17 -0.43 -0.04 3.68 3.48 1x5gA13 PRO 22 HD3 0.07 0.22 0.01 -0.04 3.65 3.91 1x5gA13 ASN 23 H 0.04 0.12 0.13 -0.55 8.53 8.28 1x5gA13 ASN 23 HA 0.04 0.03 0.29 -0.75 4.76 4.37 1x5gA13 ASN 23 HB2 0.02 -0.02 -0.35 -0.04 2.88 2.50 1x5gA13 ASN 23 HB3 0.02 0.02 0.15 -0.04 2.79 2.94 1x5gA13 ASN 23 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 1x5gA13 ASN 23 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.68 1x5gA13 LEU 24 H 0.08 0.01 -0.32 -0.55 8.37 7.59 1x5gA13 LEU 24 HA 0.19 0.11 0.70 -0.75 4.35 4.60 1x5gA13 LEU 24 HB2 0.11 0.22 0.09 -0.04 1.64 2.02 1x5gA13 LEU 24 HB3 0.08 -0.08 0.17 -0.04 1.64 1.78 1x5gA13 LEU 24 HG 0.12 0.02 -0.26 -0.04 1.64 1.48 1x5gA13 LEU 24 HD13 0.17 0.01 -0.08 -0.04 0.93 0.99 1x5gA13 LEU 24 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 1x5gA13 ARG 25 H 0.15 0.77 0.51 -0.55 8.46 9.34 1x5gA13 ARG 25 HA 0.11 0.14 0.88 -0.75 4.34 4.72 1x5gA13 ARG 25 HB2 0.16 -0.06 0.03 -0.04 1.90 1.99 1x5gA13 ARG 25 HB3 0.14 -0.07 0.06 -0.04 1.80 1.90 1x5gA13 ARG 25 HG2 0.08 0.34 -0.05 -0.04 1.67 2.00 1x5gA13 ARG 25 HG3 0.06 -0.08 -0.06 -0.04 1.67 1.56 1x5gA13 ARG 25 HD2 0.07 0.11 -0.42 -0.04 3.22 2.94 1x5gA13 ARG 25 HD3 0.05 -0.07 -0.26 -0.04 3.22 2.89 1x5gA13 ALA 26 H 0.14 0.20 0.14 -0.55 8.40 8.34 1x5gA13 ALA 26 HA -0.10 0.08 0.80 -0.75 4.34 4.36 1x5gA13 ALA 26 HB3 0.08 0.03 -0.08 -0.04 1.41 1.40 1x5gA13 TYR 27 H -0.46 0.71 0.31 -0.55 8.29 8.29 1x5gA13 TYR 27 HA 0.03 0.14 0.77 -0.75 4.56 4.74 1x5gA13 TYR 27 HB2 0.01 0.02 -0.03 -0.04 3.06 3.02 1x5gA13 TYR 27 HB3 0.01 0.06 -0.11 -0.04 2.98 2.90 1x5gA13 TYR 27 HD2 -0.01 -0.02 -0.32 -0.04 7.15 6.76 1x5gA13 TYR 27 HE2 -0.03 -0.01 -0.13 -0.04 6.85 6.63 1x5gA13 ALA 28 H 0.15 0.21 0.12 -0.55 8.40 8.33 1x5gA13 ALA 28 HA 0.02 0.03 0.84 -0.75 4.34 4.47 1x5gA13 ALA 28 HB3 0.09 0.02 0.11 -0.04 1.41 1.58 1x5gA13 ALA 29 H -0.00 0.05 0.23 -0.55 8.40 8.13 1x5gA13 ALA 29 HA 0.11 0.16 0.53 -0.75 4.34 4.39 1x5gA13 ALA 29 HB3 0.03 0.00 0.02 -0.04 1.41 1.43 1x5gA13 SER 30 H 0.03 0.24 -0.13 -0.55 8.46 8.05 1x5gA13 SER 30 HA 0.03 0.19 0.42 -0.75 4.49 4.38 1x5gA13 SER 30 HB2 0.01 0.19 0.10 -0.04 3.95 4.22 1x5gA13 SER 30 HB3 -0.00 -0.08 -0.27 -0.04 3.93 3.54 1x5gA13 PRO 31 HA 0.08 0.09 0.48 -0.51 4.44 4.58 1x5gA13 PRO 31 HB2 0.06 -0.02 0.07 -0.04 2.28 2.35 1x5gA13 PRO 31 HB3 0.07 0.08 -0.23 -0.04 2.02 1.90 1x5gA13 PRO 31 HG2 0.03 0.05 -0.06 -0.04 2.03 2.00 1x5gA13 PRO 31 HG3 0.04 0.08 -0.08 -0.04 2.03 2.02 1x5gA13 PRO 31 HD2 0.03 0.12 0.17 -0.04 3.68 3.95 1x5gA13 PRO 31 HD3 0.04 0.17 0.08 -0.04 3.65 3.89 1x5gA13 THR 32 H 0.02 -0.16 -0.86 -0.55 8.28 6.73 1x5gA13 THR 32 HA 0.02 0.40 0.73 -0.75 4.39 4.79 1x5gA13 THR 32 HB 0.00 -0.07 0.12 -0.04 4.32 4.33 1x5gA13 THR 32 HG23 0.02 0.00 -0.24 -0.04 1.22 0.97 1x5gA13 SER 33 H -0.00 0.07 -0.06 -0.55 8.46 7.92 1x5gA13 SER 33 HA -0.06 0.35 0.83 -0.75 4.49 4.85 1x5gA13 SER 33 HB2 -0.09 0.17 -0.21 -0.04 3.95 3.78 1x5gA13 SER 33 HB3 -0.05 -0.12 -0.23 -0.04 3.93 3.49 1x5gA13 ILE 34 H -0.10 0.53 0.16 -0.55 8.25 8.29 1x5gA13 ILE 34 HA -0.07 -0.14 0.85 -0.75 4.18 4.06 1x5gA13 ILE 34 HB -0.00 0.01 0.01 -0.04 1.89 1.88 1x5gA13 ILE 34 HG12 0.09 -0.07 -0.00 -0.04 1.49 1.47 1x5gA13 ILE 34 HG13 0.04 0.00 -0.78 -0.04 1.21 0.43 1x5gA13 ILE 34 HG23 -0.25 0.06 -0.24 -0.04 0.93 0.45 1x5gA13 ILE 34 HD13 0.35 0.01 -0.15 -0.04 0.88 1.05 1x5gA13 THR 35 H -0.23 0.08 0.35 -0.55 8.28 7.94 1x5gA13 THR 35 HA -0.27 0.18 0.90 -0.75 4.39 4.43 1x5gA13 THR 35 HB -0.61 0.03 0.11 -0.04 4.32 3.81 1x5gA13 THR 35 HG23 -0.27 0.01 -0.16 -0.04 1.22 0.76 1x5gA13 VAL 36 H -0.19 0.59 0.40 -0.55 8.24 8.49 1x5gA13 VAL 36 HA -0.25 0.10 1.04 -0.75 4.13 4.27 1x5gA13 VAL 36 HB 0.12 -0.03 0.13 -0.04 2.12 2.30 1x5gA13 VAL 36 HG13 0.21 0.09 -0.04 -0.04 0.97 1.19 1x5gA13 VAL 36 HG23 -0.67 -0.02 -0.30 -0.04 0.95 -0.07 1x5gA13 THR 37 H 0.03 0.44 0.15 -0.55 8.28 8.36 1x5gA13 THR 37 HA -0.34 0.19 0.98 -0.75 4.39 4.46 1x5gA13 THR 37 HB -0.12 0.04 -0.04 -0.04 4.32 4.16 1x5gA13 THR 37 HG23 -0.01 -0.00 -0.22 -0.04 1.22 0.95 1x5gA13 TRP 38 H -0.73 0.27 0.12 -0.55 7.97 7.08 1x5gA13 TRP 38 HA -0.01 0.26 0.88 -0.75 4.62 5.00 1x5gA13 TRP 38 HB2 -0.00 0.08 0.03 -0.04 3.23 3.30 1x5gA13 TRP 38 HB3 0.00 -0.01 -0.11 -0.04 3.23 3.07 1x5gA13 TRP 38 HD1 -0.09 0.09 -0.31 -0.04 7.22 6.87 1x5gA13 TRP 38 HE1 -0.68 -0.06 -0.15 -0.04 10.20 9.26 1x5gA13 TRP 38 HE3 -0.02 -0.12 -0.39 -0.04 7.59 7.02 1x5gA13 TRP 38 HZ2 -0.09 -0.05 -0.16 -0.04 7.44 7.10 1x5gA13 TRP 38 HZ3 -0.01 -0.07 0.00 -0.04 7.13 7.00 1x5gA13 TRP 38 HH2 0.01 -0.15 -0.13 -0.04 7.19 6.89 1x5gA13 GLU 39 H 0.19 0.57 -0.02 -0.55 8.60 8.80 1x5gA13 GLU 39 HA -0.21 0.12 0.86 -0.75 4.29 4.29 1x5gA13 GLU 39 HB2 0.03 0.12 -0.38 -0.04 2.09 1.82 1x5gA13 GLU 39 HB3 -0.03 -0.03 -0.06 -0.04 1.99 1.84 1x5gA13 GLU 39 HG2 -0.13 0.00 -0.11 -0.04 2.34 2.07 1x5gA13 GLU 39 HG3 -0.03 0.12 -0.17 -0.04 2.34 2.22 1x5gA13 THR 40 H -0.08 0.09 0.08 -0.55 8.28 7.83 1x5gA13 THR 40 HA 0.23 0.18 0.60 -0.75 4.39 4.65 1x5gA13 THR 40 HB 0.07 -0.06 0.07 -0.04 4.32 4.36 1x5gA13 THR 40 HG23 0.18 0.04 -0.20 -0.04 1.22 1.20 1x5gA13 PRO 41 HA 0.07 0.02 0.36 -0.51 4.44 4.38 1x5gA13 PRO 41 HB2 0.07 0.03 -0.16 -0.04 2.28 2.18 1x5gA13 PRO 41 HB3 0.08 0.16 -0.47 -0.04 2.02 1.74 1x5gA13 PRO 41 HG2 0.12 -0.04 0.04 -0.04 2.03 2.10 1x5gA13 PRO 41 HG3 0.13 0.35 -0.01 -0.04 2.03 2.45 1x5gA13 PRO 41 HD2 0.25 0.04 0.14 -0.04 3.68 4.07 1x5gA13 PRO 41 HD3 0.21 0.22 0.17 -0.04 3.65 4.21 1x5gA13 VAL 42 H 0.05 0.17 0.18 -0.55 8.24 8.09 1x5gA13 VAL 42 HA 0.05 0.06 0.29 -0.75 4.13 3.78 1x5gA13 VAL 42 HB 0.03 0.00 0.03 -0.04 2.12 2.14 1x5gA13 VAL 42 HG13 0.03 0.01 0.09 -0.04 0.97 1.06 1x5gA13 VAL 42 HG23 0.03 -0.00 0.02 -0.04 0.95 0.95 1x5gA13 SER 43 H 0.04 0.03 -0.27 -0.55 8.46 7.71 1x5gA13 SER 43 HA 0.03 0.08 0.57 -0.75 4.49 4.41 1x5gA13 SER 43 HB2 0.02 -0.02 0.04 -0.04 3.95 3.95 1x5gA13 SER 43 HB3 0.03 -0.03 0.13 -0.04 3.93 4.02 1x5gA13 GLY 44 H 0.04 0.34 0.14 -0.55 8.43 8.40 1x5gA13 GLY 44 HA2 0.04 0.07 0.64 -0.51 4.01 4.26 1x5gA13 GLY 44 HA3 0.05 0.07 0.22 -0.51 4.01 3.84 1x5gA13 ASN 45 H 0.07 0.20 -0.09 -0.55 8.53 8.17 1x5gA13 ASN 45 HA 0.08 -0.00 0.50 -0.75 4.76 4.58 1x5gA13 ASN 45 HB2 0.21 0.04 -0.10 -0.04 2.88 2.99 1x5gA13 ASN 45 HB3 0.18 -0.02 -0.04 -0.04 2.79 2.87 1x5gA13 ASN 45 HD21 0.00 -0.00 -0.00 -0.04 7.03 6.99 1x5gA13 ASN 45 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1x5gA13 GLY 46 H 0.08 0.06 0.15 -0.55 8.43 8.17 1x5gA13 GLY 46 HA2 0.03 -0.04 0.38 -0.51 4.01 3.87 1x5gA13 GLY 46 HA3 -0.02 0.04 0.34 -0.51 4.01 3.86 1x5gA13 GLU 47 H -0.01 0.05 0.12 -0.55 8.60 8.21 1x5gA13 GLU 47 HA 0.02 0.08 0.46 -0.75 4.29 4.10 1x5gA13 GLU 47 HB2 -0.00 -0.06 0.13 -0.04 2.09 2.12 1x5gA13 GLU 47 HB3 0.01 0.14 -0.06 -0.04 1.99 2.04 1x5gA13 GLU 47 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 1x5gA13 GLU 47 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 1x5gA13 ILE 48 H 0.02 0.10 0.12 -0.55 8.25 7.93 1x5gA13 ILE 48 HA -0.10 0.00 0.35 -0.75 4.18 3.69 1x5gA13 ILE 48 HB -0.12 -0.01 0.04 -0.04 1.89 1.75 1x5gA13 ILE 48 HG12 0.06 0.01 0.06 -0.04 1.49 1.58 1x5gA13 ILE 48 HG13 0.10 0.00 -0.00 -0.04 1.21 1.27 1x5gA13 ILE 48 HG23 -0.80 -0.04 -0.18 -0.04 0.93 -0.12 1x5gA13 ILE 48 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.78 1x5gA13 GLN 49 H -0.10 0.30 0.40 -0.55 8.47 8.52 1x5gA13 GLN 49 HA -0.06 0.07 0.59 -0.75 4.36 4.21 1x5gA13 GLN 49 HB2 -0.04 0.11 0.16 -0.04 2.15 2.34 1x5gA13 GLN 49 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.94 1x5gA13 GLN 49 HG2 -0.07 -0.12 0.24 -0.04 2.40 2.41 1x5gA13 GLN 49 HG3 -0.05 -0.02 0.01 -0.04 2.39 2.30 1x5gA13 GLN 49 HE21 -0.09 -0.20 0.10 -0.04 6.97 6.74 1x5gA13 GLN 49 HE22 -0.05 -0.05 0.02 -0.04 7.69 7.58 1x5gA13 ASN 50 H -0.13 0.41 0.26 -0.55 8.53 8.53 1x5gA13 ASN 50 HA -0.08 0.18 0.64 -0.75 4.76 4.74 1x5gA13 ASN 50 HB2 -0.04 0.05 0.11 -0.04 2.88 2.95 1x5gA13 ASN 50 HB3 -0.06 -0.00 -0.27 -0.04 2.79 2.42 1x5gA13 ASN 50 HD21 -0.11 0.08 -0.15 -0.04 7.03 6.81 1x5gA13 ASN 50 HD22 -0.35 -0.05 -0.25 -0.04 7.74 7.06 1x5gA13 TYR 51 H 0.12 0.39 0.22 -0.55 8.29 8.47 1x5gA13 TYR 51 HA 0.12 0.21 1.07 -0.75 4.56 5.20 1x5gA13 TYR 51 HB2 0.18 0.07 -0.05 -0.04 3.06 3.22 1x5gA13 TYR 51 HB3 0.07 -0.01 -0.08 -0.04 2.98 2.91 1x5gA13 TYR 51 HD2 0.10 0.06 -0.16 -0.04 7.15 7.11 1x5gA13 TYR 51 HE2 0.11 0.01 -0.11 -0.04 6.85 6.82 1x5gA13 LYS 52 H 0.22 0.63 0.30 -0.55 8.42 9.01 1x5gA13 LYS 52 HA -0.03 0.23 1.07 -0.75 4.32 4.83 1x5gA13 LYS 52 HB2 0.02 0.00 -0.07 -0.04 1.87 1.78 1x5gA13 LYS 52 HB3 0.43 -0.03 0.11 -0.04 1.79 2.26 1x5gA13 LYS 52 HG2 -0.18 -0.02 -0.15 -0.04 1.46 1.06 1x5gA13 LYS 52 HG3 -0.17 0.00 -0.13 -0.04 1.46 1.12 1x5gA13 LYS 52 HD2 -0.19 0.02 -0.11 -0.04 1.69 1.37 1x5gA13 LYS 52 HD3 0.22 0.00 -0.12 -0.04 1.68 1.74 1x5gA13 LYS 52 HE2 -0.07 0.01 -0.10 -0.04 2.99 2.78 1x5gA13 LYS 52 HE3 -0.20 -0.03 -0.16 -0.04 2.99 2.55 1x5gA13 LEU 53 H -0.09 0.50 0.31 -0.55 8.37 8.54 1x5gA13 LEU 53 HA -0.04 0.23 1.05 -0.75 4.35 4.84 1x5gA13 LEU 53 HB2 -0.37 0.00 -0.01 -0.04 1.64 1.22 1x5gA13 LEU 53 HB3 -0.15 -0.01 0.13 -0.04 1.64 1.57 1x5gA13 LEU 53 HG 0.12 0.03 -0.38 -0.04 1.64 1.38 1x5gA13 LEU 53 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.80 1x5gA13 LEU 53 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.86 1x5gA13 TYR 54 H 0.32 0.57 0.38 -0.55 8.29 9.00 1x5gA13 TYR 54 HA 0.15 0.27 0.94 -0.75 4.56 5.17 1x5gA13 TYR 54 HB2 0.03 -0.07 0.10 -0.04 3.06 3.09 1x5gA13 TYR 54 HB3 0.01 -0.09 0.07 -0.04 2.98 2.92 1x5gA13 TYR 54 HD2 -0.01 -0.02 -0.18 -0.04 7.15 6.90 1x5gA13 TYR 54 HE2 0.05 -0.01 -0.17 -0.04 6.85 6.68 1x5gA13 TYR 55 H 0.06 0.21 0.17 -0.55 8.29 8.18 1x5gA13 TYR 55 HA -0.11 0.40 0.69 -0.75 4.56 4.78 1x5gA13 TYR 55 HB2 0.16 0.03 0.00 -0.04 3.06 3.21 1x5gA13 TYR 55 HB3 0.41 0.10 -0.26 -0.04 2.98 3.19 1x5gA13 TYR 55 HD2 0.04 0.01 -0.25 -0.04 7.15 6.91 1x5gA13 TYR 55 HE2 -0.00 0.03 -0.13 -0.04 6.85 6.70 1x5gA13 MET 56 H -0.15 0.51 0.26 -0.55 8.47 8.54 1x5gA13 MET 56 HA -0.05 0.18 0.70 -0.75 4.52 4.60 1x5gA13 MET 56 HB2 -0.07 0.30 0.12 -0.04 2.15 2.46 1x5gA13 MET 56 HB3 -0.08 -0.11 -0.27 -0.04 2.03 1.53 1x5gA13 MET 56 HG2 -0.09 -0.12 -0.17 -0.04 2.63 2.21 1x5gA13 MET 56 HG3 -0.08 0.13 -0.34 -0.04 2.56 2.23 1x5gA13 MET 56 HE3 -0.05 0.00 -0.05 -0.04 2.10 1.96 1x5gA13 GLU 57 H -0.01 0.20 0.16 -0.55 8.60 8.41 1x5gA13 GLU 57 HA -0.77 0.23 0.78 -0.75 4.29 3.78 1x5gA13 GLU 57 HB2 -0.13 0.02 0.05 -0.04 2.09 1.99 1x5gA13 GLU 57 HB3 -0.11 -0.02 0.03 -0.04 1.99 1.84 1x5gA13 GLU 57 HG2 -0.32 0.09 -0.30 -0.04 2.34 1.77 1x5gA13 GLU 57 HG3 -0.62 0.03 -0.00 -0.04 2.34 1.71 1x5gA13 LYS 58 H -0.40 0.55 0.12 -0.55 8.42 8.13 1x5gA13 LYS 58 HA -0.13 -0.07 0.36 -0.75 4.32 3.73 1x5gA13 LYS 58 HB2 -0.17 -0.02 -0.07 -0.04 1.87 1.56 1x5gA13 LYS 58 HB3 -0.14 0.04 0.14 -0.04 1.79 1.79 1x5gA13 LYS 58 HG2 -0.08 0.03 -0.06 -0.04 1.46 1.31 1x5gA13 LYS 58 HG3 -0.08 0.01 -0.08 -0.04 1.46 1.27 1x5gA13 LYS 58 HD2 -0.09 -0.06 -0.12 -0.04 1.69 1.38 1x5gA13 LYS 58 HD3 -0.06 -0.01 -0.12 -0.04 1.68 1.45 1x5gA13 LYS 58 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.84 1x5gA13 LYS 58 HE3 -0.04 -0.03 -0.07 -0.04 2.99 2.81 1x5gA13 GLY 59 H -0.08 -0.00 0.30 -0.55 8.43 8.10 1x5gA13 GLY 59 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.74 1x5gA13 GLY 59 HA3 -0.06 0.23 0.88 -0.51 4.01 4.55 1x5gA13 THR 60 H -0.06 -0.16 0.24 -0.55 8.28 7.74 1x5gA13 THR 60 HA -0.04 0.28 0.92 -0.75 4.39 4.79 1x5gA13 THR 60 HB -0.05 -0.13 0.09 -0.04 4.32 4.19 1x5gA13 THR 60 HG23 -0.03 0.02 0.04 -0.04 1.22 1.21 1x5gA13 ASP 61 H -0.05 -0.08 0.19 -0.55 8.40 7.91 1x5gA13 ASP 61 HA -0.03 -0.02 0.31 -0.75 4.63 4.13 1x5gA13 ASP 61 HB2 -0.03 -0.05 -0.32 -0.04 2.71 2.27 1x5gA13 ASP 61 HB3 -0.02 0.23 0.32 -0.04 2.70 3.18 1x5gA13 LYS 62 H -0.04 -0.00 -0.18 -0.55 8.42 7.64 1x5gA13 LYS 62 HA -0.02 0.11 0.63 -0.75 4.32 4.28 1x5gA13 LYS 62 HB2 -0.02 0.15 -0.15 -0.04 1.87 1.81 1x5gA13 LYS 62 HB3 -0.03 -0.05 -0.06 -0.04 1.79 1.60 1x5gA13 LYS 62 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.27 1x5gA13 LYS 62 HG3 -0.05 0.05 -0.39 -0.04 1.46 1.03 1x5gA13 LYS 62 HD2 -0.02 0.03 0.02 -0.04 1.69 1.69 1x5gA13 LYS 62 HD3 -0.02 0.03 0.02 -0.04 1.68 1.66 1x5gA13 LYS 62 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1x5gA13 LYS 62 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1x5gA13 GLU 63 H -0.01 0.18 0.08 -0.55 8.60 8.31 1x5gA13 GLU 63 HA -0.11 0.21 0.87 -0.75 4.29 4.51 1x5gA13 GLU 63 HB2 0.06 -0.02 -0.06 -0.04 2.09 2.03 1x5gA13 GLU 63 HB3 -0.00 -0.09 -0.12 -0.04 1.99 1.74 1x5gA13 GLU 63 HG2 0.21 0.08 -0.31 -0.04 2.34 2.28 1x5gA13 GLU 63 HG3 0.19 0.02 -0.13 -0.04 2.34 2.39 1x5gA13 GLN 64 H -0.28 0.27 0.22 -0.55 8.47 8.13 1x5gA13 GLN 64 HA -0.14 0.22 0.91 -0.75 4.36 4.60 1x5gA13 GLN 64 HB2 -0.78 0.09 0.13 -0.04 2.15 1.54 1x5gA13 GLN 64 HB3 -0.15 -0.03 0.16 -0.04 2.02 1.96 1x5gA13 GLN 64 HG2 -0.12 0.04 -0.02 -0.04 2.40 2.27 1x5gA13 GLN 64 HG3 -0.22 0.01 -0.14 -0.04 2.39 2.00 1x5gA13 GLN 64 HE21 -0.03 -0.01 0.08 -0.04 6.97 6.97 1x5gA13 GLN 64 HE22 0.04 -0.01 0.02 -0.04 7.69 7.70 1x5gA13 ASP 65 H -0.16 0.22 0.18 -0.55 8.40 8.09 1x5gA13 ASP 65 HA -0.59 0.28 0.82 -0.75 4.63 4.39 1x5gA13 ASP 65 HB2 -0.48 0.00 -0.10 -0.04 2.71 2.09 1x5gA13 ASP 65 HB3 -1.14 0.05 -0.20 -0.04 2.70 1.37 1x5gA13 VAL 66 H -0.18 0.62 0.28 -0.55 8.24 8.41 1x5gA13 VAL 66 HA -0.09 0.14 0.98 -0.75 4.13 4.40 1x5gA13 VAL 66 HB -0.22 0.01 -0.03 -0.04 2.12 1.83 1x5gA13 VAL 66 HG13 0.03 0.04 -0.20 -0.04 0.97 0.80 1x5gA13 VAL 66 HG23 -0.28 -0.00 0.03 -0.04 0.95 0.66 1x5gA13 ASP 67 H -0.11 0.15 0.13 -0.55 8.40 8.02 1x5gA13 ASP 67 HA -0.10 0.17 0.66 -0.75 4.63 4.61 1x5gA13 ASP 67 HB2 -0.09 -0.01 0.11 -0.04 2.71 2.68 1x5gA13 ASP 67 HB3 -0.06 -0.03 0.21 -0.04 2.70 2.77 1x5gA13 VAL 68 H -0.04 0.52 0.43 -0.55 8.24 8.60 1x5gA13 VAL 68 HA -0.07 0.09 0.87 -0.75 4.13 4.27 1x5gA13 VAL 68 HB 0.14 0.04 0.00 -0.04 2.12 2.26 1x5gA13 VAL 68 HG13 0.31 -0.09 -0.10 -0.04 0.97 1.04 1x5gA13 VAL 68 HG23 -0.45 -0.01 -0.16 -0.04 0.95 0.30 1x5gA13 SER 69 H 0.09 0.03 0.20 -0.55 8.46 8.24 1x5gA13 SER 69 HA 0.11 0.22 0.94 -0.75 4.49 5.01 1x5gA13 SER 69 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 1x5gA13 SER 69 HB3 0.04 0.03 -0.01 -0.04 3.93 3.94 1x5gA13 SER 70 H 0.08 -0.05 0.15 -0.55 8.46 8.09 1x5gA13 SER 70 HA -0.13 0.18 0.83 -0.75 4.49 4.61 1x5gA13 SER 70 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 1x5gA13 SER 70 HB3 -0.09 -0.06 0.09 -0.04 3.93 3.83 1x5gA13 HIS 71 H -0.36 0.12 0.14 -0.55 8.41 7.77 1x5gA13 HIS 71 HA -0.96 0.08 0.30 -0.75 4.63 3.30 1x5gA13 HIS 71 HB2 -0.43 -0.10 0.16 -0.04 3.26 2.86 1x5gA13 HIS 71 HB3 -0.85 0.22 0.10 -0.04 3.20 2.64 1x5gA13 HIS 71 HD2 -0.36 0.03 -0.16 -0.04 6.97 6.43 1x5gA13 HIS 71 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 1x5gA13 SER 72 H -0.34 -0.01 -0.13 -0.55 8.46 7.42 1x5gA13 SER 72 HA -0.62 0.39 1.03 -0.75 4.49 4.53 1x5gA13 SER 72 HB2 -0.16 0.02 -0.06 -0.04 3.95 3.71 1x5gA13 SER 72 HB3 -0.23 -0.03 0.02 -0.04 3.93 3.65 1x5gA13 TYR 73 H -0.01 0.62 0.35 -0.55 8.29 8.70 1x5gA13 TYR 73 HA -0.04 0.10 0.86 -0.75 4.56 4.73 1x5gA13 TYR 73 HB2 0.21 0.08 -0.18 -0.04 3.06 3.13 1x5gA13 TYR 73 HB3 0.24 0.03 0.02 -0.04 2.98 3.23 1x5gA13 TYR 73 HD2 -0.00 -0.01 -0.13 -0.04 7.15 6.97 1x5gA13 TYR 73 HE2 -0.07 -0.02 -0.08 -0.04 6.85 6.64 1x5gA13 THR 74 H -0.78 0.19 0.10 -0.55 8.28 7.24 1x5gA13 THR 74 HA -0.26 0.18 0.92 -0.75 4.39 4.48 1x5gA13 THR 74 HB -0.31 0.01 0.11 -0.04 4.32 4.09 1x5gA13 THR 74 HG23 -0.15 -0.01 -0.26 -0.04 1.22 0.75 1x5gA13 ILE 75 H -0.19 0.55 0.14 -0.55 8.25 8.20 1x5gA13 ILE 75 HA -0.12 0.09 0.68 -0.75 4.18 4.08 1x5gA13 ILE 75 HB -0.09 0.02 0.19 -0.04 1.89 1.97 1x5gA13 ILE 75 HG12 0.07 0.00 -0.10 -0.04 1.49 1.42 1x5gA13 ILE 75 HG13 0.17 -0.06 -0.13 -0.04 1.21 1.15 1x5gA13 ILE 75 HG23 -0.28 0.01 -0.15 -0.04 0.93 0.46 1x5gA13 ILE 75 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 1x5gA13 ASN 76 H -0.12 0.18 0.18 -0.55 8.53 8.23 1x5gA13 ASN 76 HA -0.08 0.09 0.73 -0.75 4.76 4.75 1x5gA13 ASN 76 HB2 -0.07 0.03 0.07 -0.04 2.88 2.87 1x5gA13 ASN 76 HB3 -0.05 -0.02 0.05 -0.04 2.79 2.72 1x5gA13 ASN 76 HD21 -0.06 -0.01 -0.09 -0.04 7.03 6.83 1x5gA13 ASN 76 HD22 -0.04 0.00 -0.04 -0.04 7.74 7.61 1x5gA13 GLY 77 H -0.03 0.07 0.13 -0.55 8.43 8.06 1x5gA13 GLY 77 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 1x5gA13 GLY 77 HA3 -0.01 0.05 0.54 -0.51 4.01 4.09 1x5gA13 LEU 78 H -0.02 0.37 0.27 -0.55 8.37 8.45 1x5gA13 LEU 78 HA -0.07 0.15 0.81 -0.75 4.35 4.49 1x5gA13 LEU 78 HB2 -0.08 -0.01 -0.43 -0.04 1.64 1.08 1x5gA13 LEU 78 HB3 -0.37 -0.08 -0.03 -0.04 1.64 1.11 1x5gA13 LEU 78 HG -0.11 -0.02 -0.63 -0.04 1.64 0.84 1x5gA13 LEU 78 HD13 -0.10 0.01 -0.25 -0.04 0.93 0.56 1x5gA13 LEU 78 HD23 -0.28 0.06 -0.23 -0.04 0.89 0.40 1x5gA13 LYS 79 H 0.14 0.09 0.06 -0.55 8.42 8.16 1x5gA13 LYS 79 HA 0.10 0.09 0.62 -0.75 4.32 4.38 1x5gA13 LYS 79 HB2 0.32 -0.01 0.02 -0.04 1.87 2.16 1x5gA13 LYS 79 HB3 0.14 0.06 0.05 -0.04 1.79 2.01 1x5gA13 LYS 79 HG2 0.17 -0.03 -0.06 -0.04 1.46 1.50 1x5gA13 LYS 79 HG3 0.16 0.02 -0.01 -0.04 1.46 1.59 1x5gA13 LYS 79 HD2 0.09 -0.01 0.04 -0.04 1.69 1.77 1x5gA13 LYS 79 HD3 0.08 0.00 -0.03 -0.04 1.68 1.69 1x5gA13 LYS 79 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 1x5gA13 LYS 79 HE3 0.07 0.02 0.00 -0.04 2.99 3.04 1x5gA13 LYS 80 H 0.10 0.07 0.18 -0.55 8.42 8.22 1x5gA13 LYS 80 HA 0.12 0.37 0.84 -0.75 4.32 4.90 1x5gA13 LYS 80 HB2 0.09 -0.04 0.18 -0.04 1.87 2.06 1x5gA13 LYS 80 HB3 0.11 -0.12 0.09 -0.04 1.79 1.83 1x5gA13 LYS 80 HG2 0.07 -0.10 0.09 -0.04 1.46 1.48 1x5gA13 LYS 80 HG3 0.07 0.22 0.00 -0.04 1.46 1.71 1x5gA13 LYS 80 HD2 0.05 0.00 0.06 -0.04 1.69 1.76 1x5gA13 LYS 80 HD3 0.04 -0.09 0.05 -0.04 1.68 1.64 1x5gA13 LYS 80 HE2 0.04 0.06 -0.03 -0.04 2.99 3.01 1x5gA13 LYS 80 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1x5gA13 TYR 81 H 0.19 0.39 0.11 -0.55 8.29 8.42 1x5gA13 TYR 81 HA 0.06 0.19 0.18 -0.75 4.56 4.24 1x5gA13 TYR 81 HB2 0.04 -0.15 -0.05 -0.04 3.06 2.85 1x5gA13 TYR 81 HB3 0.03 0.12 0.05 -0.04 2.98 3.14 1x5gA13 TYR 81 HD2 0.03 0.01 0.03 -0.04 7.15 7.17 1x5gA13 TYR 81 HE2 0.02 -0.00 0.02 -0.04 6.85 6.84 1x5gA13 THR 82 H 0.11 0.16 -0.29 -0.55 8.28 7.70 1x5gA13 THR 82 HA -0.08 0.16 0.90 -0.75 4.39 4.61 1x5gA13 THR 82 HB 0.27 -0.03 -0.17 -0.04 4.32 4.35 1x5gA13 THR 82 HG23 -0.32 0.00 -0.05 -0.04 1.22 0.82 1x5gA13 GLU 83 H -0.16 0.15 0.13 -0.55 8.60 8.18 1x5gA13 GLU 83 HA 0.01 0.30 0.58 -0.75 4.29 4.43 1x5gA13 GLU 83 HB2 -0.11 0.02 0.04 -0.04 2.09 2.00 1x5gA13 GLU 83 HB3 -0.14 -0.06 0.00 -0.04 1.99 1.75 1x5gA13 GLU 83 HG2 -0.04 -0.08 -0.20 -0.04 2.34 1.99 1x5gA13 GLU 83 HG3 -0.01 -0.03 -0.56 -0.04 2.34 1.69 1x5gA13 TYR 84 H 0.09 0.52 0.35 -0.55 8.29 8.69 1x5gA13 TYR 84 HA -0.15 0.06 0.96 -0.75 4.56 4.67 1x5gA13 TYR 84 HB2 0.01 0.02 0.03 -0.04 3.06 3.07 1x5gA13 TYR 84 HB3 -0.46 0.06 -0.03 -0.04 2.98 2.50 1x5gA13 TYR 84 HD2 -0.01 0.08 -0.47 -0.04 7.15 6.71 1x5gA13 TYR 84 HE2 0.04 -0.01 -0.11 -0.04 6.85 6.72 1x5gA13 SER 85 H -0.19 0.53 0.24 -0.55 8.46 8.49 1x5gA13 SER 85 HA -0.11 0.09 0.38 -0.75 4.49 4.09 1x5gA13 SER 85 HB2 -0.10 -0.03 -0.04 -0.04 3.95 3.74 1x5gA13 SER 85 HB3 -0.11 -0.03 -0.07 -0.04 3.93 3.68 1x5gA13 PHE 86 H 0.06 -0.07 0.05 -0.55 8.34 7.83 1x5gA13 PHE 86 HA 0.11 0.28 0.71 -0.75 4.62 4.97 1x5gA13 PHE 86 HB2 0.07 0.08 0.05 -0.04 3.15 3.31 1x5gA13 PHE 86 HB3 0.07 0.00 -0.01 -0.04 3.06 3.09 1x5gA13 PHE 86 HD2 0.12 0.23 0.07 -0.04 7.28 7.67 1x5gA13 PHE 86 HE2 0.11 -0.05 -0.07 -0.04 7.38 7.32 1x5gA13 PHE 86 HZ 0.00 -0.04 -0.11 -0.04 7.32 7.13 1x5gA13 ARG 87 H 0.21 0.35 0.15 -0.55 8.46 8.62 1x5gA13 ARG 87 HA 0.02 0.18 0.58 -0.75 4.34 4.36 1x5gA13 ARG 87 HB2 -0.09 0.16 -0.10 -0.04 1.90 1.84 1x5gA13 ARG 87 HB3 -0.02 -0.04 -0.32 -0.04 1.80 1.37 1x5gA13 ARG 87 HG2 -0.02 -0.11 -0.15 -0.04 1.67 1.35 1x5gA13 ARG 87 HG3 -0.14 -0.01 -0.05 -0.04 1.67 1.43 1x5gA13 ARG 87 HD2 -0.71 0.01 -0.13 -0.04 3.22 2.35 1x5gA13 ARG 87 HD3 -0.25 0.11 -0.15 -0.04 3.22 2.90 1x5gA13 VAL 88 H -0.10 0.18 0.13 -0.55 8.24 7.90 1x5gA13 VAL 88 HA -0.24 0.24 1.00 -0.75 4.13 4.37 1x5gA13 VAL 88 HB -0.31 -0.02 0.12 -0.04 2.12 1.86 1x5gA13 VAL 88 HG13 -0.71 0.02 -0.13 -0.04 0.97 0.11 1x5gA13 VAL 88 HG23 -1.07 0.00 -0.15 -0.04 0.95 -0.31 1x5gA13 VAL 89 H 0.00 0.57 0.34 -0.55 8.24 8.60 1x5gA13 VAL 89 HA -0.03 0.17 1.04 -0.75 4.13 4.56 1x5gA13 VAL 89 HB 0.32 -0.04 0.13 -0.04 2.12 2.48 1x5gA13 VAL 89 HG13 -0.18 0.01 -0.04 -0.04 0.97 0.72 1x5gA13 VAL 89 HG23 -0.14 0.02 -0.20 -0.04 0.95 0.59 1x5gA13 ALA 90 H -0.04 0.28 0.16 -0.55 8.40 8.26 1x5gA13 ALA 90 HA 0.06 0.12 0.80 -0.75 4.34 4.57 1x5gA13 ALA 90 HB3 0.03 0.01 0.09 -0.04 1.41 1.49 1x5gA13 TYR 91 H -0.03 0.35 0.27 -0.55 8.29 8.33 1x5gA13 TYR 91 HA -0.04 0.17 0.85 -0.75 4.56 4.78 1x5gA13 TYR 91 HB2 -0.09 0.16 0.07 -0.04 3.06 3.17 1x5gA13 TYR 91 HB3 -0.06 -0.03 -0.07 -0.04 2.98 2.79 1x5gA13 TYR 91 HD2 -0.01 0.03 -0.23 -0.04 7.15 6.90 1x5gA13 TYR 91 HE2 0.06 -0.01 -0.08 -0.04 6.85 6.77 1x5gA13 ASN 92 H -0.04 0.36 0.03 -0.55 8.53 8.33 1x5gA13 ASN 92 HA -0.08 0.08 1.00 -0.75 4.76 5.00 1x5gA13 ASN 92 HB2 -0.21 0.02 0.04 -0.04 2.88 2.68 1x5gA13 ASN 92 HB3 -0.08 0.02 -0.12 -0.04 2.79 2.57 1x5gA13 ASN 92 HD21 0.02 0.47 0.01 -0.04 7.03 7.49 1x5gA13 ASN 92 HD22 0.21 0.01 0.03 -0.04 7.74 7.96 1x5gA13 LYS 93 H -0.17 0.19 0.12 -0.55 8.42 8.01 1x5gA13 LYS 93 HA -0.05 0.05 0.29 -0.75 4.32 3.86 1x5gA13 LYS 93 HB2 -0.06 0.03 0.03 -0.04 1.87 1.83 1x5gA13 LYS 93 HB3 -0.12 0.01 0.14 -0.04 1.79 1.78 1x5gA13 LYS 93 HG2 -0.65 -0.06 0.04 -0.04 1.46 0.75 1x5gA13 LYS 93 HG3 -0.42 0.09 -0.10 -0.04 1.46 0.99 1x5gA13 LYS 93 HD2 -0.10 0.01 0.02 -0.04 1.69 1.58 1x5gA13 LYS 93 HD3 -0.15 -0.02 -0.01 -0.04 1.68 1.45 1x5gA13 LYS 93 HE2 0.13 0.03 -0.06 -0.04 2.99 3.05 1x5gA13 LYS 93 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1x5gA13 HIS 94 H -0.56 -0.03 -0.41 -0.55 8.41 6.87 1x5gA13 HIS 94 HA -0.00 -0.02 0.39 -0.75 4.63 4.24 1x5gA13 HIS 94 HB2 -0.02 -0.01 0.16 -0.04 3.26 3.36 1x5gA13 HIS 94 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.16 1x5gA13 HIS 94 HD2 -0.01 0.06 -0.11 -0.04 6.97 6.86 1x5gA13 HIS 94 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.62 1x5gA13 GLY 95 H 0.05 0.05 0.06 -0.55 8.43 8.05 1x5gA13 GLY 95 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 1x5gA13 GLY 95 HA3 0.01 0.08 0.40 -0.51 4.01 3.99 1x5gA13 PRO 96 HA -0.55 0.27 0.70 -0.51 4.44 4.35 1x5gA13 PRO 96 HB2 -0.36 0.11 0.10 -0.04 2.28 2.09 1x5gA13 PRO 96 HB3 -1.19 -0.03 0.12 -0.04 2.02 0.87 1x5gA13 PRO 96 HG2 -0.10 0.03 0.16 -0.04 2.03 2.08 1x5gA13 PRO 96 HG3 -0.03 -0.00 0.09 -0.04 2.03 2.04 1x5gA13 PRO 96 HD2 -0.03 0.11 0.21 -0.04 3.68 3.92 1x5gA13 PRO 96 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 1x5gA13 GLY 97 H -0.17 0.16 0.33 -0.55 8.43 8.20 1x5gA13 GLY 97 HA2 -0.06 0.05 0.43 -0.51 4.01 3.91 1x5gA13 GLY 97 HA3 -0.06 0.03 0.40 -0.51 4.01 3.87 1x5gA13 VAL 98 H -0.04 0.14 0.10 -0.55 8.24 7.90 1x5gA13 VAL 98 HA -0.05 0.05 0.32 -0.75 4.13 3.69 1x5gA13 VAL 98 HB -0.03 -0.04 0.12 -0.04 2.12 2.13 1x5gA13 VAL 98 HG13 -0.02 0.00 0.10 -0.04 0.97 1.00 1x5gA13 VAL 98 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 1x5gA13 SER 99 H -0.05 0.14 0.15 -0.55 8.46 8.15 1x5gA13 SER 99 HA -0.08 0.19 0.96 -0.75 4.49 4.81 1x5gA13 SER 99 HB2 -0.13 0.07 -0.08 -0.04 3.95 3.78 1x5gA13 SER 99 HB3 -0.09 -0.07 0.07 -0.04 3.93 3.80 1x5gA13 THR 100 H -0.06 0.37 0.21 -0.55 8.28 8.25 1x5gA13 THR 100 HA -0.01 0.04 0.40 -0.75 4.39 4.06 1x5gA13 THR 100 HB 0.00 0.15 0.08 -0.04 4.32 4.51 1x5gA13 THR 100 HG23 0.00 0.03 0.07 -0.04 1.22 1.28 1x5gA13 PRO 101 HA -0.01 -0.01 0.50 -0.51 4.44 4.41 1x5gA13 PRO 101 HB2 0.01 0.11 0.05 -0.04 2.28 2.41 1x5gA13 PRO 101 HB3 0.00 -0.02 0.15 -0.04 2.02 2.11 1x5gA13 PRO 101 HG2 0.02 0.08 0.15 -0.04 2.03 2.24 1x5gA13 PRO 101 HG3 0.02 -0.00 0.12 -0.04 2.03 2.12 1x5gA13 PRO 101 HD2 0.01 0.09 0.22 -0.04 3.68 3.97 1x5gA13 PRO 101 HD3 0.00 0.11 0.21 -0.04 3.65 3.93 1x5gA13 ASP 102 H -0.01 0.05 0.17 -0.55 8.40 8.06 1x5gA13 ASP 102 HA 0.01 0.10 0.28 -0.75 4.63 4.27 1x5gA13 ASP 102 HB2 -0.01 -0.11 0.01 -0.04 2.71 2.56 1x5gA13 ASP 102 HB3 -0.02 0.03 0.10 -0.04 2.70 2.76 1x5gA13 VAL 103 H 0.08 0.03 0.22 -0.55 8.24 8.02 1x5gA13 VAL 103 HA 0.08 0.19 0.91 -0.75 4.13 4.55 1x5gA13 VAL 103 HB 0.21 -0.02 0.18 -0.04 2.12 2.44 1x5gA13 VAL 103 HG13 0.15 -0.01 -0.11 -0.04 0.97 0.96 1x5gA13 VAL 103 HG23 0.09 0.08 -0.16 -0.04 0.95 0.92 1x5gA13 ALA 104 H 0.04 0.16 -0.05 -0.55 8.40 8.00 1x5gA13 ALA 104 HA 0.02 0.24 0.40 -0.75 4.34 4.25 1x5gA13 ALA 104 HB3 -0.01 -0.02 -0.05 -0.04 1.41 1.29 1x5gA13 VAL 105 H 0.13 0.55 0.36 -0.55 8.24 8.73 1x5gA13 VAL 105 HA 0.09 0.14 0.84 -0.75 4.13 4.46 1x5gA13 VAL 105 HB 0.19 0.10 -0.24 -0.04 2.12 2.13 1x5gA13 VAL 105 HG13 0.37 -0.02 -0.10 -0.04 0.97 1.19 1x5gA13 VAL 105 HG23 0.12 -0.03 -0.08 -0.04 0.95 0.92 1x5gA13 ARG 106 H 0.06 0.18 0.11 -0.55 8.46 8.25 1x5gA13 ARG 106 HA 0.02 0.09 0.59 -0.75 4.34 4.29 1x5gA13 ARG 106 HB2 -0.06 -0.04 -0.02 -0.04 1.90 1.75 1x5gA13 ARG 106 HB3 -0.02 0.01 0.05 -0.04 1.80 1.79 1x5gA13 ARG 106 HG2 -0.19 0.17 -0.24 -0.04 1.67 1.37 1x5gA13 ARG 106 HG3 -0.30 -0.05 -0.20 -0.04 1.67 1.08 1x5gA13 ARG 106 HD2 -0.11 -0.01 -0.09 -0.04 3.22 2.97 1x5gA13 ARG 106 HD3 -0.91 0.03 -0.09 -0.04 3.22 2.21 1x5gA13 THR 107 H 0.09 0.29 0.01 -0.55 8.28 8.12 1x5gA13 THR 107 HA 0.10 0.04 0.46 -0.75 4.39 4.23 1x5gA13 THR 107 HB 0.10 -0.02 0.16 -0.04 4.32 4.52 1x5gA13 THR 107 HG23 0.16 0.04 -0.05 -0.04 1.22 1.33 1x5gA13 LEU 108 H 0.08 0.13 -0.03 -0.55 8.37 8.00 1x5gA13 LEU 108 HA 0.11 0.11 0.37 -0.75 4.35 4.18 1x5gA13 LEU 108 HB2 0.07 -0.11 -0.12 -0.04 1.64 1.43 1x5gA13 LEU 108 HB3 0.07 0.07 -0.02 -0.04 1.64 1.72 1x5gA13 LEU 108 HG 0.07 -0.05 -0.13 -0.04 1.64 1.49 1x5gA13 LEU 108 HD13 0.05 0.00 -0.24 -0.04 0.93 0.69 1x5gA13 LEU 108 HD23 0.07 0.02 -0.01 -0.04 0.89 0.92 1x5gA13 SER 109 H 0.12 0.17 0.11 -0.55 8.46 8.32 1x5gA13 SER 109 HA 0.15 0.06 0.84 -0.75 4.49 4.80 1x5gA13 SER 109 HB2 -0.08 0.04 0.01 -0.04 3.95 3.89 1x5gA13 SER 109 HB3 0.24 0.05 0.02 -0.04 3.93 4.19 1x5gA13 ASP 110 H 0.05 0.13 0.14 -0.55 8.40 8.18 1x5gA13 ASP 110 HA 0.03 0.14 0.50 -0.75 4.63 4.54 1x5gA13 ASP 110 HB2 0.03 0.01 0.06 -0.04 2.71 2.77 1x5gA13 ASP 110 HB3 0.03 -0.05 0.17 -0.04 2.70 2.81 1x5gA13 SER 111 H -0.01 0.02 0.04 -0.55 8.46 7.97 1x5gA13 SER 111 HA -0.01 0.07 0.41 -0.75 4.49 4.21 1x5gA13 SER 111 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.99 1x5gA13 SER 111 HB3 -0.07 0.00 0.12 -0.04 3.93 3.94 1x5gA13 GLY 112 H -0.08 0.12 -0.09 -0.55 8.43 7.84 1x5gA13 GLY 112 HA2 -0.03 0.13 0.18 -0.51 4.01 3.79 1x5gA13 GLY 112 HA3 -0.04 0.08 0.45 -0.51 4.01 3.98 1x5gA13 PRO 113 HA -0.05 0.10 0.41 -0.51 4.44 4.40 1x5gA13 PRO 113 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.26 1x5gA13 PRO 113 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1x5gA13 PRO 113 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1x5gA13 PRO 113 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1x5gA13 PRO 113 HD2 -0.03 0.13 0.22 -0.04 3.68 3.97 1x5gA13 PRO 113 HD3 -0.01 0.17 0.16 -0.04 3.65 3.93 1x5gA13 SER 114 H -0.06 0.09 -0.32 -0.55 8.46 7.62 1x5gA13 SER 114 HA -0.05 0.11 0.61 -0.75 4.49 4.40 1x5gA13 SER 114 HB2 -0.03 -0.01 -0.03 -0.04 3.95 3.84 1x5gA13 SER 114 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89 1x5gA13 SER 115 H -0.08 0.28 0.07 -0.55 8.46 8.18 1x5gA13 SER 115 HA -0.11 0.12 0.87 -0.75 4.49 4.62 1x5gA13 SER 115 HB2 -0.55 0.05 -0.16 -0.04 3.95 3.25 1x5gA13 SER 115 HB3 -0.15 0.02 0.18 -0.04 3.93 3.94 1x5gA13 GLY 116 H -0.03 0.15 -0.08 -0.55 8.43 7.92 1x5gA13 GLY 116 HA2 0.01 0.19 0.41 -0.51 4.01 4.11 1x5gA13 GLY 116 HA3 -0.00 0.06 0.13 -0.51 4.01 3.68