============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 8 1.000 -5.278 3.920 15.699 -99.200 -91.000 TYR 22 0.840 -0.670 12.016 3.951 -99.200 -91.000 TYR 28 0.840 -14.285 3.370 7.745 -99.200 -91.000 PHE 35 1.000 -6.698 7.122 3.911 -99.200 -91.000 TYR 39 0.840 2.311 16.282 0.458 -99.200 -91.000 HIS 62 0.900 -23.134 13.845 9.460 -99.200 -91.000 TYR 73 0.840 1.279 23.363 13.902 -99.200 -91.000 TRP 82 1.040 -3.321 28.396 20.052 -99.200 -91.000 TRP6 82 1.020 -1.488 27.336 19.018 -99.200 -91.000 HIS 84 0.900 -13.553 26.550 19.191 -99.200 -91.000 TRP 86 1.040 -5.657 31.208 14.902 -99.200 -91.000 TRP6 86 1.020 -4.692 29.080 14.674 -99.200 -91.000 TRP 91 1.040 -10.378 31.066 9.415 -99.200 -91.000 TRP6 91 1.020 -9.521 29.174 10.541 -99.200 -91.000 TRP 105 1.040 -3.858 25.539 11.668 -99.200 -91.000 TRP6 105 1.020 -4.184 23.781 13.215 -99.200 -91.000 HIS 115 0.900 -16.521 13.528 10.389 -99.200 -91.000 TRP 119 1.040 -9.122 16.338 19.081 -99.200 -91.000 TRP6 119 1.020 -7.832 16.096 17.121 -99.200 -91.000 TRP 121 1.040 -4.393 15.432 23.244 -99.200 -91.000 TRP6 121 1.020 -4.768 16.180 21.060 -99.200 -91.000 HIS 125 0.900 6.077 5.898 17.368 -99.200 -91.000 HIS 128 0.900 0.477 4.674 22.986 -99.200 -91.000 TYR 152 0.840 7.668 25.095 2.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gocA1 MET 1 HA 0.01 0.02 0.22 -0.75 4.52 4.02 1gocA1 MET 1 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 1gocA1 MET 1 HB3 0.01 -0.27 0.18 -0.04 2.03 1.90 1gocA1 MET 1 HG2 0.01 0.00 0.01 -0.04 2.63 2.61 1gocA1 MET 1 HG3 0.01 0.03 -0.09 -0.04 2.56 2.46 1gocA1 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1gocA1 LEU 2 H 0.01 0.14 0.07 -0.55 8.37 8.04 1gocA1 LEU 2 HA 0.01 0.09 0.33 -0.75 4.35 4.02 1gocA1 LEU 2 HB2 0.00 0.00 0.14 -0.04 1.64 1.74 1gocA1 LEU 2 HB3 0.00 0.02 0.17 -0.04 1.64 1.79 1gocA1 LEU 2 HG 0.00 0.00 0.04 -0.04 1.64 1.65 1gocA1 LEU 2 HD13 0.00 0.00 -0.08 -0.04 0.93 0.82 1gocA1 LEU 2 HD23 0.00 -0.03 0.06 -0.04 0.89 0.89 1gocA1 LYS 3 H 0.01 0.55 -1.93 -0.55 8.42 6.50 1gocA1 LYS 3 HA 0.00 -0.09 0.35 -0.75 4.32 3.83 1gocA1 LYS 3 HB2 0.02 0.08 -0.14 -0.04 1.87 1.79 1gocA1 LYS 3 HB3 0.03 0.01 -0.12 -0.04 1.79 1.67 1gocA1 LYS 3 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.35 1gocA1 LYS 3 HG3 0.01 0.35 -0.03 -0.04 1.46 1.75 1gocA1 LYS 3 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.54 1gocA1 LYS 3 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1gocA1 LYS 3 HE2 -0.02 0.06 0.04 -0.04 2.99 3.03 1gocA1 LYS 3 HE3 -0.01 -0.44 0.18 -0.04 2.99 2.68 1gocA1 GLN 4 H -0.01 0.03 0.15 -0.55 8.47 8.09 1gocA1 GLN 4 HA -0.00 0.08 0.54 -0.75 4.36 4.22 1gocA1 GLN 4 HB2 -0.05 -0.10 0.10 -0.04 2.15 2.06 1gocA1 GLN 4 HB3 -0.08 0.09 -0.04 -0.04 2.02 1.96 1gocA1 GLN 4 HG2 -0.08 -0.06 -0.33 -0.04 2.40 1.89 1gocA1 GLN 4 HG3 -0.04 -0.01 -0.22 -0.04 2.39 2.08 1gocA1 GLN 4 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.87 1gocA1 GLN 4 HE22 -0.04 -0.02 -0.07 -0.04 7.69 7.53 1gocA1 VAL 5 H 0.02 0.24 0.39 -0.55 8.24 8.34 1gocA1 VAL 5 HA 0.05 0.12 0.58 -0.75 4.13 4.13 1gocA1 VAL 5 HB -0.01 0.04 0.21 -0.04 2.12 2.33 1gocA1 VAL 5 HG13 -0.16 -0.04 -0.33 -0.04 0.97 0.40 1gocA1 VAL 5 HG23 0.27 -0.01 0.06 -0.04 0.95 1.23 1gocA1 GLU 6 H -0.07 0.64 0.42 -0.55 8.60 9.04 1gocA1 GLU 6 HA -0.27 0.22 1.04 -0.75 4.29 4.53 1gocA1 GLU 6 HB2 0.05 -0.01 0.22 -0.04 2.09 2.31 1gocA1 GLU 6 HB3 -0.32 -0.06 0.05 -0.04 1.99 1.62 1gocA1 GLU 6 HG2 -0.13 -0.04 -0.00 -0.04 2.34 2.14 1gocA1 GLU 6 HG3 -0.04 0.28 -0.17 -0.04 2.34 2.36 1gocA1 ILE 7 H -0.49 0.67 0.43 -0.55 8.25 8.32 1gocA1 ILE 7 HA -0.12 0.45 1.11 -0.75 4.18 4.87 1gocA1 ILE 7 HB -0.28 -0.05 0.08 -0.04 1.89 1.59 1gocA1 ILE 7 HG12 -0.16 0.04 -0.08 -0.04 1.49 1.24 1gocA1 ILE 7 HG13 -0.22 -0.04 -0.40 -0.04 1.21 0.51 1gocA1 ILE 7 HG23 -0.11 -0.02 -0.17 -0.04 0.93 0.58 1gocA1 ILE 7 HD13 -0.23 -0.01 -0.20 -0.04 0.88 0.40 1gocA1 PHE 8 H 0.16 0.55 0.40 -0.55 8.34 8.90 1gocA1 PHE 8 HA 0.01 0.31 0.91 -0.75 4.62 5.10 1gocA1 PHE 8 HB2 0.01 -0.02 0.04 -0.04 3.15 3.13 1gocA1 PHE 8 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.98 1gocA1 PHE 8 HD2 0.00 0.05 -0.11 -0.04 7.28 7.18 1gocA1 PHE 8 HE2 -0.00 0.04 -0.13 -0.04 7.38 7.25 1gocA1 PHE 8 HZ -0.01 0.05 -0.07 -0.04 7.32 7.25 1gocA1 THR 9 H 0.15 0.45 0.37 -0.55 8.28 8.70 1gocA1 THR 9 HA 0.12 0.32 1.11 -0.75 4.39 5.18 1gocA1 THR 9 HB 0.06 -0.05 -0.03 -0.04 4.32 4.25 1gocA1 THR 9 HG23 0.00 -0.00 -0.36 -0.04 1.22 0.82 1gocA1 ASP 10 H 0.13 0.69 0.41 -0.55 8.40 9.08 1gocA1 ASP 10 HA 0.12 -0.02 0.63 -0.75 4.63 4.60 1gocA1 ASP 10 HB2 0.11 0.04 -0.18 -0.04 2.71 2.64 1gocA1 ASP 10 HB3 0.10 0.04 -0.32 -0.04 2.70 2.48 1gocA1 GLY 11 H 0.10 0.21 0.19 -0.55 8.43 8.38 1gocA1 GLY 11 HA2 0.13 0.30 0.81 -0.51 4.01 4.75 1gocA1 GLY 11 HA3 0.10 0.02 0.06 -0.51 4.01 3.69 1gocA1 SER 12 H 0.07 0.68 0.36 -0.55 8.46 9.02 1gocA1 SER 12 HA 0.02 -0.01 0.49 -0.75 4.49 4.24 1gocA1 SER 12 HB2 0.03 -0.01 0.17 -0.04 3.95 4.09 1gocA1 SER 12 HB3 0.05 0.08 -0.02 -0.04 3.93 4.00 1gocA1 CYS 13 H 0.00 0.18 0.16 -0.55 8.50 8.30 1gocA1 CYS 13 HA -0.00 0.27 0.85 -0.75 4.58 4.95 1gocA1 CYS 13 HB2 -0.03 -0.26 -0.13 -0.04 2.97 2.51 1gocA1 CYS 13 HB3 -0.03 0.55 -0.23 -0.04 2.97 3.22 1gocA1 LEU 14 H -0.01 0.67 0.09 -0.55 8.37 8.57 1gocA1 LEU 14 HA -0.00 0.02 0.70 -0.75 4.35 4.32 1gocA1 LEU 14 HB2 -0.01 0.07 0.30 -0.04 1.64 1.96 1gocA1 LEU 14 HB3 -0.00 -0.04 0.09 -0.04 1.64 1.64 1gocA1 LEU 14 HG 0.00 -0.07 -0.09 -0.04 1.64 1.44 1gocA1 LEU 14 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1gocA1 LEU 14 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1gocA1 GLY 15 H -0.01 0.13 -0.22 -0.55 8.43 7.79 1gocA1 GLY 15 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 1gocA1 GLY 15 HA3 -0.01 0.24 0.55 -0.51 4.01 4.28 1gocA1 ASN 16 H -0.01 0.22 0.04 -0.55 8.53 8.23 1gocA1 ASN 16 HA -0.04 0.05 0.71 -0.75 4.76 4.73 1gocA1 ASN 16 HB2 -0.01 -0.02 0.00 -0.04 2.88 2.81 1gocA1 ASN 16 HB3 -0.01 0.08 0.20 -0.04 2.79 3.02 1gocA1 ASN 16 HD21 -0.03 -0.13 0.04 -0.04 7.03 6.86 1gocA1 ASN 16 HD22 -0.01 0.12 -0.01 -0.04 7.74 7.80 1gocA1 PRO 17 HA -0.08 -0.03 0.56 -0.51 4.44 4.38 1gocA1 PRO 17 HB2 -0.16 0.05 -0.08 -0.04 2.28 2.05 1gocA1 PRO 17 HB3 -0.02 -0.10 0.04 -0.04 2.02 1.90 1gocA1 PRO 17 HG2 0.04 0.06 0.07 -0.04 2.03 2.16 1gocA1 PRO 17 HG3 0.14 0.01 0.04 -0.04 2.03 2.18 1gocA1 PRO 17 HD2 0.02 0.13 0.36 -0.04 3.68 4.16 1gocA1 PRO 17 HD3 0.04 0.05 0.19 -0.04 3.65 3.89 1gocA1 GLY 18 H -0.13 0.28 0.23 -0.55 8.43 8.27 1gocA1 GLY 18 HA2 -0.05 0.03 0.50 -0.51 4.01 3.98 1gocA1 GLY 18 HA3 -0.03 0.25 0.32 -0.51 4.01 4.03 1gocA1 PRO 19 HA -0.00 0.22 0.39 -0.51 4.44 4.54 1gocA1 PRO 19 HB2 -0.00 0.29 0.17 -0.04 2.28 2.69 1gocA1 PRO 19 HB3 -0.01 -0.02 0.23 -0.04 2.02 2.18 1gocA1 PRO 19 HG2 -0.01 -0.02 0.21 -0.04 2.03 2.17 1gocA1 PRO 19 HG3 -0.01 0.01 0.20 -0.04 2.03 2.19 1gocA1 PRO 19 HD2 -0.02 0.24 0.35 -0.04 3.68 4.21 1gocA1 PRO 19 HD3 -0.01 0.10 0.31 -0.04 3.65 4.01 1gocA1 GLY 20 H 0.06 0.51 0.43 -0.55 8.43 8.88 1gocA1 GLY 20 HA2 0.01 0.14 1.00 -0.51 4.01 4.65 1gocA1 GLY 20 HA3 0.01 -0.14 0.32 -0.51 4.01 3.69 1gocA1 GLY 21 H 0.06 0.58 0.44 -0.55 8.43 8.96 1gocA1 GLY 21 HA2 0.08 0.21 0.76 -0.51 4.01 4.54 1gocA1 GLY 21 HA3 0.00 0.14 0.46 -0.51 4.01 4.10 1gocA1 TYR 22 H -0.24 0.44 0.41 -0.55 8.29 8.35 1gocA1 TYR 22 HA 0.06 0.21 1.02 -0.75 4.56 5.11 1gocA1 TYR 22 HB2 0.06 0.05 0.20 -0.04 3.06 3.33 1gocA1 TYR 22 HB3 0.06 -0.06 -0.01 -0.04 2.98 2.93 1gocA1 TYR 22 HD2 0.14 0.02 -0.32 -0.04 7.15 6.94 1gocA1 TYR 22 HE2 0.24 -0.01 -0.30 -0.04 6.85 6.74 1gocA1 GLY 23 H 0.29 0.61 0.38 -0.55 8.43 9.17 1gocA1 GLY 23 HA2 0.21 0.31 0.80 -0.51 4.01 4.81 1gocA1 GLY 23 HA3 0.13 0.06 0.48 -0.51 4.01 4.16 1gocA1 ALA 24 H 0.27 0.57 0.40 -0.55 8.40 9.10 1gocA1 ALA 24 HA 0.16 0.31 0.96 -0.75 4.34 5.01 1gocA1 ALA 24 HB3 0.11 -0.01 0.04 -0.04 1.41 1.51 1gocA1 ILE 25 H 0.20 0.54 0.41 -0.55 8.25 8.85 1gocA1 ILE 25 HA 0.15 0.27 1.03 -0.75 4.18 4.87 1gocA1 ILE 25 HB 0.22 -0.09 0.11 -0.04 1.89 2.09 1gocA1 ILE 25 HG12 0.02 0.05 -0.06 -0.04 1.49 1.46 1gocA1 ILE 25 HG13 0.08 -0.05 -0.43 -0.04 1.21 0.76 1gocA1 ILE 25 HG23 0.08 0.01 -0.22 -0.04 0.93 0.75 1gocA1 ILE 25 HD13 -0.08 -0.00 -0.07 -0.04 0.88 0.69 1gocA1 LEU 26 H 0.11 0.67 0.35 -0.55 8.37 8.95 1gocA1 LEU 26 HA -0.06 0.22 0.93 -0.75 4.35 4.69 1gocA1 LEU 26 HB2 0.09 0.05 0.19 -0.04 1.64 1.93 1gocA1 LEU 26 HB3 -0.41 -0.03 -0.03 -0.04 1.64 1.13 1gocA1 LEU 26 HG -0.14 -0.00 -0.05 -0.04 1.64 1.41 1gocA1 LEU 26 HD13 0.16 -0.02 -0.25 -0.04 0.93 0.77 1gocA1 LEU 26 HD23 0.03 0.08 -0.06 -0.04 0.89 0.90 1gocA1 ARG 27 H -0.12 0.66 0.32 -0.55 8.46 8.77 1gocA1 ARG 27 HA -0.02 0.26 0.95 -0.75 4.34 4.78 1gocA1 ARG 27 HB2 0.08 -0.02 -0.10 -0.04 1.90 1.82 1gocA1 ARG 27 HB3 0.17 0.01 0.10 -0.04 1.80 2.04 1gocA1 ARG 27 HG2 0.12 -0.04 0.00 -0.04 1.67 1.71 1gocA1 ARG 27 HG3 0.07 0.13 -0.11 -0.04 1.67 1.72 1gocA1 ARG 27 HD2 0.05 0.02 -0.09 -0.04 3.22 3.16 1gocA1 ARG 27 HD3 0.04 0.02 -0.12 -0.04 3.22 3.12 1gocA1 TYR 28 H 0.14 0.43 0.09 -0.55 8.29 8.39 1gocA1 TYR 28 HA 0.02 0.28 1.07 -0.75 4.56 5.18 1gocA1 TYR 28 HB2 0.02 -0.29 0.28 -0.04 3.06 3.03 1gocA1 TYR 28 HB3 0.01 0.07 0.13 -0.04 2.98 3.16 1gocA1 TYR 28 HD2 0.02 0.03 -0.02 -0.04 7.15 7.15 1gocA1 TYR 28 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 1gocA1 ARG 29 H 0.15 0.15 0.13 -0.55 8.46 8.34 1gocA1 ARG 29 HA 0.06 0.14 0.50 -0.75 4.34 4.28 1gocA1 ARG 29 HB2 -0.06 -0.03 0.24 -0.04 1.90 2.01 1gocA1 ARG 29 HB3 -0.01 0.01 0.21 -0.04 1.80 1.97 1gocA1 ARG 29 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 1gocA1 ARG 29 HG3 -0.01 0.03 0.07 -0.04 1.67 1.71 1gocA1 ARG 29 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.19 1gocA1 ARG 29 HD3 -0.03 0.03 0.03 -0.04 3.22 3.21 1gocA1 GLY 30 H 0.07 0.51 0.43 -0.55 8.43 8.89 1gocA1 GLY 30 HA2 0.04 0.03 0.36 -0.51 4.01 3.94 1gocA1 GLY 30 HA3 0.03 0.03 0.35 -0.51 4.01 3.91 1gocA1 ARG 31 H 0.11 0.10 -1.11 -0.55 8.46 7.01 1gocA1 ARG 31 HA 0.05 0.17 0.77 -0.75 4.34 4.57 1gocA1 ARG 31 HB2 0.12 0.05 0.00 -0.04 1.90 2.03 1gocA1 ARG 31 HB3 0.13 -0.02 -0.12 -0.04 1.80 1.75 1gocA1 ARG 31 HG2 0.05 -0.01 -0.01 -0.04 1.67 1.65 1gocA1 ARG 31 HG3 0.04 0.01 0.04 -0.04 1.67 1.71 1gocA1 ARG 31 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1gocA1 ARG 31 HD3 0.03 0.09 0.03 -0.04 3.22 3.33 1gocA1 GLU 32 H 0.03 0.24 0.13 -0.55 8.60 8.45 1gocA1 GLU 32 HA 0.01 0.34 1.00 -0.75 4.29 4.88 1gocA1 GLU 32 HB2 0.01 0.06 0.04 -0.04 2.09 2.16 1gocA1 GLU 32 HB3 0.02 0.00 -0.09 -0.04 1.99 1.88 1gocA1 GLU 32 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.30 1gocA1 GLU 32 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.38 1gocA1 LYS 33 H -0.03 0.50 0.27 -0.55 8.42 8.61 1gocA1 LYS 33 HA -0.13 0.09 0.77 -0.75 4.32 4.29 1gocA1 LYS 33 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.94 1gocA1 LYS 33 HB3 -0.30 0.04 -0.05 -0.04 1.79 1.43 1gocA1 LYS 33 HG2 -0.16 0.05 0.03 -0.04 1.46 1.33 1gocA1 LYS 33 HG3 0.02 -0.05 -0.05 -0.04 1.46 1.34 1gocA1 LYS 33 HD2 0.23 -0.03 -0.04 -0.04 1.69 1.80 1gocA1 LYS 33 HD3 0.17 0.03 -0.04 -0.04 1.68 1.80 1gocA1 LYS 33 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.97 1gocA1 LYS 33 HE3 0.16 0.01 -0.02 -0.04 2.99 3.11 1gocA1 THR 34 H -0.22 0.17 0.23 -0.55 8.28 7.91 1gocA1 THR 34 HA -0.00 0.34 1.09 -0.75 4.39 5.06 1gocA1 THR 34 HB 0.01 0.05 0.16 -0.04 4.32 4.49 1gocA1 THR 34 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 1gocA1 PHE 35 H 0.25 0.50 0.41 -0.55 8.34 8.95 1gocA1 PHE 35 HA 0.08 0.20 0.86 -0.75 4.62 5.01 1gocA1 PHE 35 HB2 0.23 -0.10 -0.11 -0.04 3.15 3.14 1gocA1 PHE 35 HB3 0.23 0.00 -0.03 -0.04 3.06 3.22 1gocA1 PHE 35 HD2 0.06 -0.01 -0.15 -0.04 7.28 7.15 1gocA1 PHE 35 HE2 0.01 0.01 -0.12 -0.04 7.38 7.23 1gocA1 PHE 35 HZ 0.01 0.02 -0.09 -0.04 7.32 7.21 1gocA1 SER 36 H 0.14 0.38 0.15 -0.55 8.46 8.59 1gocA1 SER 36 HA -0.21 0.10 0.35 -0.75 4.49 3.97 1gocA1 SER 36 HB2 -0.09 0.28 0.28 -0.04 3.95 4.38 1gocA1 SER 36 HB3 0.04 0.05 0.28 -0.04 3.93 4.27 1gocA1 ALA 37 H -0.78 0.28 0.27 -0.55 8.40 7.62 1gocA1 ALA 37 HA -0.25 0.13 0.46 -0.75 4.34 3.92 1gocA1 ALA 37 HB3 -0.30 0.03 0.03 -0.04 1.41 1.13 1gocA1 GLY 38 H -0.27 0.22 0.23 -0.55 8.43 8.06 1gocA1 GLY 38 HA2 -0.05 0.25 0.94 -0.51 4.01 4.63 1gocA1 GLY 38 HA3 -0.11 0.36 0.20 -0.51 4.01 3.95 1gocA1 TYR 39 H 0.10 0.84 0.32 -0.55 8.29 9.01 1gocA1 TYR 39 HA -0.02 0.27 0.87 -0.75 4.56 4.93 1gocA1 TYR 39 HB2 -0.03 -0.03 -0.04 -0.04 3.06 2.92 1gocA1 TYR 39 HB3 -0.03 -0.06 -0.15 -0.04 2.98 2.70 1gocA1 TYR 39 HD2 0.00 0.00 -0.53 -0.04 7.15 6.59 1gocA1 TYR 39 HE2 0.12 0.04 -0.20 -0.04 6.85 6.77 1gocA1 THR 40 H 0.05 0.53 0.27 -0.55 8.28 8.57 1gocA1 THR 40 HA 0.01 0.14 0.37 -0.75 4.39 4.15 1gocA1 THR 40 HB 0.03 -0.07 0.08 -0.04 4.32 4.33 1gocA1 THR 40 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 1gocA1 ARG 41 H 0.04 0.01 -0.18 -0.55 8.46 7.79 1gocA1 ARG 41 HA -0.11 0.22 0.32 -0.75 4.34 4.02 1gocA1 ARG 41 HB2 0.01 0.07 -0.42 -0.04 1.90 1.51 1gocA1 ARG 41 HB3 0.03 -0.07 -0.05 -0.04 1.80 1.67 1gocA1 ARG 41 HG2 -0.20 -0.06 -0.23 -0.04 1.67 1.14 1gocA1 ARG 41 HG3 -0.08 0.07 -0.10 -0.04 1.67 1.52 1gocA1 ARG 41 HD2 0.05 0.03 -0.09 -0.04 3.22 3.17 1gocA1 ARG 41 HD3 0.16 -0.06 -0.10 -0.04 3.22 3.18 1gocA1 THR 42 H -0.28 0.65 0.16 -0.55 8.28 8.25 1gocA1 THR 42 HA -0.87 0.05 0.52 -0.75 4.39 3.34 1gocA1 THR 42 HB -0.19 0.05 -0.33 -0.04 4.32 3.82 1gocA1 THR 42 HG23 -0.09 0.04 -0.20 -0.04 1.22 0.93 1gocA1 THR 43 H -0.18 0.14 0.18 -0.55 8.28 7.87 1gocA1 THR 43 HA -0.11 0.26 0.93 -0.75 4.39 4.72 1gocA1 THR 43 HB -0.06 -0.00 0.12 -0.04 4.32 4.34 1gocA1 THR 43 HG23 0.02 0.06 -0.16 -0.04 1.22 1.10 1gocA1 ASN 44 H -0.06 0.25 0.14 -0.55 8.53 8.30 1gocA1 ASN 44 HA -0.03 0.11 0.20 -0.75 4.76 4.29 1gocA1 ASN 44 HB2 -0.04 0.06 0.15 -0.04 2.88 3.01 1gocA1 ASN 44 HB3 -0.05 0.01 -0.08 -0.04 2.79 2.63 1gocA1 ASN 44 HD21 0.02 0.11 0.10 -0.04 7.03 7.23 1gocA1 ASN 44 HD22 0.01 -0.09 -0.07 -0.04 7.74 7.55 1gocA1 ASN 45 H -0.14 0.13 -0.05 -0.55 8.53 7.93 1gocA1 ASN 45 HA -0.17 0.05 0.49 -0.75 4.76 4.37 1gocA1 ASN 45 HB2 -0.35 -0.00 0.08 -0.04 2.88 2.57 1gocA1 ASN 45 HB3 -1.14 0.07 -0.02 -0.04 2.79 1.66 1gocA1 ASN 45 HD21 -0.26 0.07 0.01 -0.04 7.03 6.81 1gocA1 ASN 45 HD22 -0.44 0.06 0.01 -0.04 7.74 7.32 1gocA1 ARG 46 H -0.11 0.09 -0.29 -0.55 8.46 7.60 1gocA1 ARG 46 HA -0.09 0.06 0.23 -0.75 4.34 3.78 1gocA1 ARG 46 HB2 -0.11 -0.06 0.11 -0.04 1.90 1.80 1gocA1 ARG 46 HB3 -0.14 0.06 -0.05 -0.04 1.80 1.63 1gocA1 ARG 46 HG2 -0.06 0.00 -0.01 -0.04 1.67 1.57 1gocA1 ARG 46 HG3 -0.03 -0.03 0.00 -0.04 1.67 1.57 1gocA1 ARG 46 HD2 0.07 0.06 -0.04 -0.04 3.22 3.28 1gocA1 ARG 46 HD3 0.07 -0.00 -0.00 -0.04 3.22 3.25 1gocA1 MET 47 H -0.07 0.39 -0.23 -0.55 8.47 8.01 1gocA1 MET 47 HA -0.01 0.05 0.39 -0.75 4.52 4.19 1gocA1 MET 47 HB2 0.01 0.01 -0.04 -0.04 2.15 2.10 1gocA1 MET 47 HB3 0.08 0.10 0.07 -0.04 2.03 2.24 1gocA1 MET 47 HG2 -0.07 0.03 -0.05 -0.04 2.63 2.50 1gocA1 MET 47 HG3 0.01 0.11 -0.03 -0.04 2.56 2.62 1gocA1 MET 47 HE3 -0.44 -0.04 -0.23 -0.04 2.10 1.35 1gocA1 GLU 48 H 0.01 0.56 -0.25 -0.55 8.60 8.37 1gocA1 GLU 48 HA 0.07 0.00 0.43 -0.75 4.29 4.03 1gocA1 GLU 48 HB2 0.11 0.18 0.25 -0.04 2.09 2.58 1gocA1 GLU 48 HB3 0.13 -0.15 0.01 -0.04 1.99 1.93 1gocA1 GLU 48 HG2 0.09 -0.06 0.12 -0.04 2.34 2.45 1gocA1 GLU 48 HG3 0.05 0.28 0.08 -0.04 2.34 2.71 1gocA1 LEU 49 H -0.00 0.46 -0.17 -0.55 8.37 8.11 1gocA1 LEU 49 HA -0.10 0.03 0.46 -0.75 4.35 3.99 1gocA1 LEU 49 HB2 -0.13 0.09 0.05 -0.04 1.64 1.61 1gocA1 LEU 49 HB3 -0.29 0.03 -0.10 -0.04 1.64 1.24 1gocA1 LEU 49 HG -0.50 -0.05 -0.12 -0.04 1.64 0.94 1gocA1 LEU 49 HD13 -1.28 -0.02 -0.16 -0.04 0.93 -0.56 1gocA1 LEU 49 HD23 -0.81 0.01 -0.09 -0.04 0.89 -0.04 1gocA1 MET 50 H -0.12 0.65 -0.04 -0.55 8.47 8.41 1gocA1 MET 50 HA -0.18 -0.00 0.36 -0.75 4.52 3.94 1gocA1 MET 50 HB2 -0.16 0.02 0.07 -0.04 2.15 2.04 1gocA1 MET 50 HB3 -0.08 0.05 0.08 -0.04 2.03 2.04 1gocA1 MET 50 HG2 0.12 0.01 -0.14 -0.04 2.63 2.58 1gocA1 MET 50 HG3 -0.28 -0.04 -0.09 -0.04 2.56 2.11 1gocA1 MET 50 HE3 -0.10 -0.01 -0.03 -0.04 2.10 1.92 1gocA1 ALA 51 H -0.10 0.45 -0.37 -0.55 8.40 7.83 1gocA1 ALA 51 HA -0.56 0.02 0.28 -0.75 4.34 3.33 1gocA1 ALA 51 HB3 0.04 0.05 0.02 -0.04 1.41 1.47 1gocA1 ALA 52 H -0.06 0.29 -0.31 -0.55 8.40 7.77 1gocA1 ALA 52 HA -0.05 0.04 0.40 -0.75 4.34 3.97 1gocA1 ALA 52 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 1gocA1 ILE 53 H -0.12 0.43 -0.12 -0.55 8.25 7.90 1gocA1 ILE 53 HA -0.07 0.05 0.32 -0.75 4.18 3.72 1gocA1 ILE 53 HB -0.15 0.04 0.10 -0.04 1.89 1.84 1gocA1 ILE 53 HG12 -0.04 -0.03 -0.09 -0.04 1.49 1.29 1gocA1 ILE 53 HG13 -0.12 0.17 -0.08 -0.04 1.21 1.15 1gocA1 ILE 53 HG23 -0.09 0.01 -0.20 -0.04 0.93 0.60 1gocA1 ILE 53 HD13 -0.12 0.04 -0.01 -0.04 0.88 0.75 1gocA1 VAL 54 H -0.28 0.54 -0.09 -0.55 8.24 7.86 1gocA1 VAL 54 HA -0.20 0.03 0.29 -0.75 4.13 3.49 1gocA1 VAL 54 HB -0.56 0.08 0.02 -0.04 2.12 1.62 1gocA1 VAL 54 HG13 -0.34 -0.00 -0.26 -0.04 0.97 0.33 1gocA1 VAL 54 HG23 -0.19 -0.02 -0.04 -0.04 0.95 0.66 1gocA1 ALA 55 H -0.32 0.32 -0.49 -0.55 8.40 7.37 1gocA1 ALA 55 HA -0.61 0.02 0.35 -0.75 4.34 3.35 1gocA1 ALA 55 HB3 -0.19 0.04 0.05 -0.04 1.41 1.26 1gocA1 LEU 56 H -0.19 0.54 -0.04 -0.55 8.37 8.13 1gocA1 LEU 56 HA -0.25 0.00 0.39 -0.75 4.35 3.75 1gocA1 LEU 56 HB2 -0.12 0.04 -0.01 -0.04 1.64 1.51 1gocA1 LEU 56 HB3 -0.26 0.01 -0.03 -0.04 1.64 1.32 1gocA1 LEU 56 HG -0.13 0.61 0.10 -0.04 1.64 2.17 1gocA1 LEU 56 HD13 -0.06 -0.04 -0.15 -0.04 0.93 0.63 1gocA1 LEU 56 HD23 -0.28 -0.05 -0.10 -0.04 0.89 0.43 1gocA1 GLU 57 H -0.14 0.68 -0.18 -0.55 8.60 8.42 1gocA1 GLU 57 HA -0.01 0.08 0.45 -0.75 4.29 4.06 1gocA1 GLU 57 HB2 -0.08 0.03 -0.04 -0.04 2.09 1.95 1gocA1 GLU 57 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 1gocA1 GLU 57 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.25 1gocA1 GLU 57 HG3 -0.06 0.10 -0.03 -0.04 2.34 2.31 1gocA1 ALA 58 H -0.14 0.25 -0.79 -0.55 8.40 7.17 1gocA1 ALA 58 HA 0.03 0.04 0.53 -0.75 4.34 4.19 1gocA1 ALA 58 HB3 -0.07 0.07 0.06 -0.04 1.41 1.43 1gocA1 LEU 59 H -0.00 0.36 -0.22 -0.55 8.37 7.96 1gocA1 LEU 59 HA 0.19 -0.07 0.54 -0.75 4.35 4.27 1gocA1 LEU 59 HB2 0.12 0.16 0.15 -0.04 1.64 2.03 1gocA1 LEU 59 HB3 0.23 0.01 0.06 -0.04 1.64 1.90 1gocA1 LEU 59 HG -0.08 0.06 0.04 -0.04 1.64 1.62 1gocA1 LEU 59 HD13 -0.18 -0.01 -0.03 -0.04 0.93 0.66 1gocA1 LEU 59 HD23 0.19 -0.02 -0.06 -0.04 0.89 0.96 1gocA1 LYS 60 H 0.09 0.08 0.17 -0.55 8.42 8.21 1gocA1 LYS 60 HA 0.03 0.31 0.87 -0.75 4.32 4.77 1gocA1 LYS 60 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 1gocA1 LYS 60 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.85 1gocA1 LYS 60 HG2 0.05 0.05 -0.04 -0.04 1.46 1.48 1gocA1 LYS 60 HG3 0.02 -0.07 0.01 -0.04 1.46 1.38 1gocA1 LYS 60 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.57 1gocA1 LYS 60 HD3 0.04 0.21 -0.27 -0.04 1.68 1.62 1gocA1 LYS 60 HE2 0.06 0.12 -0.17 -0.04 2.99 2.95 1gocA1 LYS 60 HE3 0.04 -0.11 -0.05 -0.04 2.99 2.83 1gocA1 GLU 61 H 0.06 0.16 -0.16 -0.55 8.60 8.11 1gocA1 GLU 61 HA -0.16 0.14 0.69 -0.75 4.29 4.21 1gocA1 GLU 61 HB2 -0.02 0.11 -0.10 -0.04 2.09 2.04 1gocA1 GLU 61 HB3 -0.06 0.05 -0.02 -0.04 1.99 1.92 1gocA1 GLU 61 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.28 1gocA1 GLU 61 HG3 -0.05 0.03 -0.06 -0.04 2.34 2.23 1gocA1 HIS 62 H -0.31 0.11 0.10 -0.55 8.41 7.77 1gocA1 HIS 62 HA -0.29 0.12 0.35 -0.75 4.63 4.05 1gocA1 HIS 62 HB2 -0.05 -0.09 0.19 -0.04 3.26 3.27 1gocA1 HIS 62 HB3 -0.09 0.07 0.03 -0.04 3.20 3.18 1gocA1 HIS 62 HD2 -0.04 -0.06 0.06 -0.04 6.97 6.89 1gocA1 HIS 62 HE1 -0.07 -0.01 0.04 -0.04 7.75 7.66 1gocA1 CYS 63 H 0.24 0.13 0.25 -0.55 8.50 8.57 1gocA1 CYS 63 HA 0.10 0.26 1.12 -0.75 4.58 5.31 1gocA1 CYS 63 HB2 0.22 -0.03 -0.08 -0.04 2.97 3.04 1gocA1 CYS 63 HB3 0.11 -0.03 0.08 -0.04 2.97 3.08 1gocA1 GLU 64 H 0.05 0.22 0.20 -0.55 8.60 8.53 1gocA1 GLU 64 HA -0.00 0.20 0.81 -0.75 4.29 4.54 1gocA1 GLU 64 HB2 0.00 -0.01 0.21 -0.04 2.09 2.25 1gocA1 GLU 64 HB3 -0.02 0.02 0.13 -0.04 1.99 2.08 1gocA1 GLU 64 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 1gocA1 GLU 64 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1gocA1 VAL 65 H -0.08 1.01 0.41 -0.55 8.24 9.03 1gocA1 VAL 65 HA -0.13 0.32 1.10 -0.75 4.13 4.67 1gocA1 VAL 65 HB -0.24 -0.05 0.00 -0.04 2.12 1.79 1gocA1 VAL 65 HG13 -0.31 -0.02 -0.31 -0.04 0.97 0.30 1gocA1 VAL 65 HG23 -0.11 0.01 -0.29 -0.04 0.95 0.52 1gocA1 ILE 66 H -0.21 0.57 0.26 -0.55 8.25 8.32 1gocA1 ILE 66 HA -0.29 0.25 1.04 -0.75 4.18 4.42 1gocA1 ILE 66 HB -0.18 0.01 0.08 -0.04 1.89 1.76 1gocA1 ILE 66 HG12 -0.15 -0.03 -0.05 -0.04 1.49 1.22 1gocA1 ILE 66 HG13 -0.27 -0.07 -0.23 -0.04 1.21 0.60 1gocA1 ILE 66 HG23 -0.12 0.00 -0.02 -0.04 0.93 0.75 1gocA1 ILE 66 HD13 -0.19 0.07 -0.20 -0.04 0.88 0.52 1gocA1 LEU 67 H -0.49 0.78 0.30 -0.55 8.37 8.41 1gocA1 LEU 67 HA -0.37 0.31 1.02 -0.75 4.35 4.56 1gocA1 LEU 67 HB2 -0.62 0.00 -0.10 -0.04 1.64 0.88 1gocA1 LEU 67 HB3 -0.84 -0.09 0.07 -0.04 1.64 0.75 1gocA1 LEU 67 HG -0.25 0.03 -0.10 -0.04 1.64 1.27 1gocA1 LEU 67 HD13 -0.36 -0.01 -0.10 -0.04 0.93 0.42 1gocA1 LEU 67 HD23 0.06 -0.01 -0.30 -0.04 0.89 0.61 1gocA1 SER 68 H -0.31 0.71 0.38 -0.55 8.46 8.70 1gocA1 SER 68 HA -0.07 0.31 1.00 -0.75 4.49 4.97 1gocA1 SER 68 HB2 0.10 -0.10 0.19 -0.04 3.95 4.11 1gocA1 SER 68 HB3 0.09 -0.02 -0.01 -0.04 3.93 3.94 1gocA1 THR 69 H 0.16 0.65 0.47 -0.55 8.28 9.01 1gocA1 THR 69 HA 0.17 0.17 0.82 -0.75 4.39 4.80 1gocA1 THR 69 HB 0.23 0.09 -0.23 -0.04 4.32 4.38 1gocA1 THR 69 HG23 0.49 0.00 -0.05 -0.04 1.22 1.62 1gocA1 ASP 70 H 0.16 0.25 0.20 -0.55 8.40 8.46 1gocA1 ASP 70 HA 0.14 0.38 0.81 -0.75 4.63 5.21 1gocA1 ASP 70 HB2 0.07 0.07 0.14 -0.04 2.71 2.95 1gocA1 ASP 70 HB3 0.12 -0.03 0.01 -0.04 2.70 2.76 1gocA1 SER 71 H 0.19 0.08 -0.25 -0.55 8.46 7.93 1gocA1 SER 71 HA 0.09 0.09 0.74 -0.75 4.49 4.65 1gocA1 SER 71 HB2 0.13 0.11 0.11 -0.04 3.95 4.26 1gocA1 SER 71 HB3 0.17 0.08 0.11 -0.04 3.93 4.25 1gocA1 GLN 72 H 0.05 0.24 0.27 -0.55 8.47 8.48 1gocA1 GLN 72 HA -0.12 0.13 0.47 -0.75 4.36 4.09 1gocA1 GLN 72 HB2 0.00 0.12 0.17 -0.04 2.15 2.40 1gocA1 GLN 72 HB3 0.04 -0.05 0.14 -0.04 2.02 2.12 1gocA1 GLN 72 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 1gocA1 GLN 72 HG3 -0.06 0.05 0.06 -0.04 2.39 2.40 1gocA1 GLN 72 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 1gocA1 GLN 72 HE22 0.04 -0.08 0.02 -0.04 7.69 7.63 1gocA1 TYR 73 H 0.18 0.06 -0.06 -0.55 8.29 7.91 1gocA1 TYR 73 HA 0.09 0.14 0.46 -0.75 4.56 4.48 1gocA1 TYR 73 HB2 0.09 0.01 0.09 -0.04 3.06 3.21 1gocA1 TYR 73 HB3 0.08 -0.02 0.06 -0.04 2.98 3.06 1gocA1 TYR 73 HD2 0.17 0.04 -0.03 -0.04 7.15 7.29 1gocA1 TYR 73 HE2 0.21 0.03 -0.11 -0.04 6.85 6.93 1gocA1 VAL 74 H 0.07 0.06 -0.25 -0.55 8.24 7.57 1gocA1 VAL 74 HA 0.07 0.10 0.54 -0.75 4.13 4.08 1gocA1 VAL 74 HB 0.07 0.05 -0.00 -0.04 2.12 2.20 1gocA1 VAL 74 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.80 1gocA1 VAL 74 HG23 0.08 -0.00 -0.11 -0.04 0.95 0.88 1gocA1 ARG 75 H -0.36 0.40 -0.25 -0.55 8.46 7.70 1gocA1 ARG 75 HA -1.97 0.03 0.32 -0.75 4.34 1.96 1gocA1 ARG 75 HB2 -0.95 0.10 0.09 -0.04 1.90 1.10 1gocA1 ARG 75 HB3 -0.60 0.03 0.13 -0.04 1.80 1.32 1gocA1 ARG 75 HG2 -0.91 0.01 -0.15 -0.04 1.67 0.58 1gocA1 ARG 75 HG3 -2.59 -0.03 0.03 -0.04 1.67 -0.96 1gocA1 ARG 75 HD2 -0.79 0.01 -0.02 -0.04 3.22 2.38 1gocA1 ARG 75 HD3 -0.54 0.01 -0.05 -0.04 3.22 2.60 1gocA1 GLN 76 H -0.45 0.56 -0.15 -0.55 8.47 7.88 1gocA1 GLN 76 HA -0.56 0.04 0.33 -0.75 4.36 3.42 1gocA1 GLN 76 HB2 -0.28 0.14 0.18 -0.04 2.15 2.16 1gocA1 GLN 76 HB3 -0.88 -0.02 -0.09 -0.04 2.02 0.99 1gocA1 GLN 76 HG2 -0.21 -0.01 0.03 -0.04 2.40 2.18 1gocA1 GLN 76 HG3 -0.07 0.03 0.01 -0.04 2.39 2.31 1gocA1 GLN 76 HE21 0.60 -0.02 -0.03 -0.04 6.97 7.48 1gocA1 GLN 76 HE22 0.35 -0.03 -0.02 -0.04 7.69 7.94 1gocA1 ALA 77 H -0.77 0.37 -0.19 -0.55 8.40 7.27 1gocA1 ALA 77 HA -1.83 -0.01 0.49 -0.75 4.34 2.23 1gocA1 ALA 77 HB3 -0.52 0.01 0.06 -0.04 1.41 0.92 1gocA1 ILE 78 H -0.56 0.69 -0.07 -0.55 8.25 7.76 1gocA1 ILE 78 HA -0.34 0.00 0.59 -0.75 4.18 3.68 1gocA1 ILE 78 HB -0.50 0.01 0.17 -0.04 1.89 1.53 1gocA1 ILE 78 HG12 -0.48 0.25 0.07 -0.04 1.49 1.29 1gocA1 ILE 78 HG13 -1.33 -0.02 -0.03 -0.04 1.21 -0.21 1gocA1 ILE 78 HG23 -0.32 0.01 -0.12 -0.04 0.93 0.46 1gocA1 ILE 78 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.66 1gocA1 THR 79 H -0.51 0.47 0.11 -0.55 8.28 7.80 1gocA1 THR 79 HA -0.15 0.03 0.44 -0.75 4.39 3.95 1gocA1 THR 79 HB -0.19 -0.02 0.11 -0.04 4.32 4.19 1gocA1 THR 79 HG23 -0.41 0.00 0.09 -0.04 1.22 0.85 1gocA1 GLN 80 H -0.66 0.29 -0.55 -0.55 8.47 7.00 1gocA1 GLN 80 HA -0.25 0.21 0.78 -0.75 4.36 4.35 1gocA1 GLN 80 HB2 -1.15 0.16 0.14 -0.04 2.15 1.27 1gocA1 GLN 80 HB3 -0.26 -0.07 0.14 -0.04 2.02 1.79 1gocA1 GLN 80 HG2 -0.17 -0.01 -0.02 -0.04 2.40 2.17 1gocA1 GLN 80 HG3 -0.36 -0.04 -0.09 -0.04 2.39 1.86 1gocA1 GLN 80 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 1gocA1 GLN 80 HE22 -0.16 -0.00 -0.01 -0.04 7.69 7.47 1gocA1 GLY 80 H -0.36 0.54 -0.29 -0.55 8.43 7.78 1gocA1 GLY 80 HA2 -0.17 0.02 0.35 -0.51 4.01 3.70 1gocA1 GLY 80 HA3 -0.08 0.07 0.43 -0.51 4.01 3.92 1gocA1 TRP 81 H -0.62 0.49 0.03 -0.55 7.97 7.33 1gocA1 TRP 81 HA -0.80 0.14 0.33 -0.75 4.62 3.53 1gocA1 TRP 81 HB2 -1.45 -0.04 0.06 -0.04 3.23 1.76 1gocA1 TRP 81 HB3 -2.16 -0.05 0.04 -0.04 3.23 1.02 1gocA1 TRP 81 HD1 -0.37 0.12 -0.12 -0.04 7.22 6.81 1gocA1 TRP 81 HE1 -0.17 0.03 -0.03 -0.04 10.20 9.98 1gocA1 TRP 81 HE3 -0.57 -0.03 -0.03 -0.04 7.59 6.92 1gocA1 TRP 81 HZ2 -0.07 0.02 -0.07 -0.04 7.44 7.28 1gocA1 TRP 81 HZ3 0.04 -0.03 -0.04 -0.04 7.13 7.06 1gocA1 TRP 81 HH2 0.06 -0.03 -0.06 -0.04 7.19 7.12 1gocA1 ILE 82 H -0.57 0.22 -0.13 -0.55 8.25 7.22 1gocA1 ILE 82 HA -0.22 0.04 0.47 -0.75 4.18 3.72 1gocA1 ILE 82 HB -0.30 0.05 -0.01 -0.04 1.89 1.60 1gocA1 ILE 82 HG12 0.02 -0.01 -0.04 -0.04 1.49 1.42 1gocA1 ILE 82 HG13 -0.50 -0.07 -0.05 -0.04 1.21 0.55 1gocA1 ILE 82 HG23 0.21 0.02 -0.10 -0.04 0.93 1.01 1gocA1 ILE 82 HD13 0.24 0.02 -0.07 -0.04 0.88 1.02 1gocA1 HIS 83 H -0.47 0.16 -0.26 -0.55 8.41 7.30 1gocA1 HIS 83 HA -0.13 0.07 0.44 -0.75 4.63 4.26 1gocA1 HIS 83 HB2 -0.14 0.15 0.05 -0.04 3.26 3.28 1gocA1 HIS 83 HB3 -0.10 0.01 0.01 -0.04 3.20 3.08 1gocA1 HIS 83 HD2 -0.09 0.03 0.06 -0.04 6.97 6.92 1gocA1 HIS 83 HE1 0.03 0.04 -0.03 -0.04 7.75 7.75 1gocA1 ASN 84 H -0.28 0.32 -0.24 -0.55 8.53 7.79 1gocA1 ASN 84 HA -0.12 0.08 0.47 -0.75 4.76 4.44 1gocA1 ASN 84 HB2 -0.46 0.09 0.24 -0.04 2.88 2.71 1gocA1 ASN 84 HB3 -0.22 -0.03 0.02 -0.04 2.79 2.51 1gocA1 ASN 84 HD21 -0.07 0.01 0.00 -0.04 7.03 6.94 1gocA1 ASN 84 HD22 -0.15 -0.06 0.00 -0.04 7.74 7.49 1gocA1 TRP 85 H -0.48 0.58 0.04 -0.55 7.97 7.57 1gocA1 TRP 85 HA -0.28 0.07 0.30 -0.75 4.62 3.96 1gocA1 TRP 85 HB2 -0.72 0.09 0.10 -0.04 3.23 2.65 1gocA1 TRP 85 HB3 -0.60 -0.08 -0.11 -0.04 3.23 2.40 1gocA1 TRP 85 HD1 -0.19 0.05 -0.06 -0.04 7.22 6.99 1gocA1 TRP 85 HE1 -0.30 -0.03 -0.04 -0.04 10.20 9.78 1gocA1 TRP 85 HE3 -0.17 0.02 -0.12 -0.04 7.59 7.28 1gocA1 TRP 85 HZ2 -0.54 -0.01 -0.05 -0.04 7.44 6.80 1gocA1 TRP 85 HZ3 -2.16 -0.04 -0.12 -0.04 7.13 4.77 1gocA1 TRP 85 HH2 -0.35 -0.03 -0.08 -0.04 7.19 6.70 1gocA1 LYS 86 H -0.47 0.53 -0.28 -0.55 8.42 7.65 1gocA1 LYS 86 HA -1.14 -0.01 0.44 -0.75 4.32 2.85 1gocA1 LYS 86 HB2 -0.37 0.33 0.18 -0.04 1.87 1.97 1gocA1 LYS 86 HB3 -0.15 0.08 0.00 -0.04 1.79 1.68 1gocA1 LYS 86 HG2 0.03 0.01 -0.04 -0.04 1.46 1.42 1gocA1 LYS 86 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 1gocA1 LYS 86 HD2 0.36 -0.02 -0.05 -0.04 1.69 1.95 1gocA1 LYS 86 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1gocA1 LYS 86 HE2 0.09 -0.07 -0.12 -0.04 2.99 2.85 1gocA1 LYS 86 HE3 0.09 0.03 -0.05 -0.04 2.99 3.02 1gocA1 LYS 87 H -0.17 0.40 -0.28 -0.55 8.42 7.82 1gocA1 LYS 87 HA -0.06 0.03 0.44 -0.75 4.32 3.98 1gocA1 LYS 87 HB2 -0.07 0.18 0.20 -0.04 1.87 2.14 1gocA1 LYS 87 HB3 -0.04 -0.07 0.09 -0.04 1.79 1.72 1gocA1 LYS 87 HG2 -0.03 -0.07 0.06 -0.04 1.46 1.38 1gocA1 LYS 87 HG3 -0.05 0.03 0.10 -0.04 1.46 1.50 1gocA1 LYS 87 HD2 -0.04 0.15 0.02 -0.04 1.69 1.78 1gocA1 LYS 87 HD3 -0.05 -0.06 0.05 -0.04 1.68 1.59 1gocA1 LYS 87 HE2 -0.05 -0.04 0.00 -0.04 2.99 2.86 1gocA1 LYS 87 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.91 1gocA1 ARG 88 H -0.11 0.24 -0.34 -0.55 8.46 7.70 1gocA1 ARG 88 HA -0.02 0.17 0.77 -0.75 4.34 4.50 1gocA1 ARG 88 HB2 -0.00 0.02 0.08 -0.04 1.90 1.95 1gocA1 ARG 88 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.85 1gocA1 ARG 88 HG2 -0.02 0.03 -0.13 -0.04 1.67 1.51 1gocA1 ARG 88 HG3 -0.04 -0.04 -0.30 -0.04 1.67 1.26 1gocA1 ARG 88 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1gocA1 ARG 88 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1gocA1 GLY 89 H -0.09 0.38 -0.49 -0.55 8.43 7.68 1gocA1 GLY 89 HA2 0.09 0.03 0.29 -0.51 4.01 3.91 1gocA1 GLY 89 HA3 0.08 0.02 0.33 -0.51 4.01 3.93 1gocA1 TRP 90 H -0.26 0.99 0.01 -0.55 7.97 8.16 1gocA1 TRP 90 HA -0.01 -0.11 0.20 -0.75 4.62 3.93 1gocA1 TRP 90 HB2 -0.01 0.28 -0.06 -0.04 3.23 3.40 1gocA1 TRP 90 HB3 -0.06 -0.17 0.17 -0.04 3.23 3.12 1gocA1 TRP 90 HD1 0.05 0.06 -0.24 -0.04 7.22 7.05 1gocA1 TRP 90 HE1 0.08 0.04 -0.04 -0.04 10.20 10.24 1gocA1 TRP 90 HE3 -0.12 -0.05 -0.08 -0.04 7.59 7.30 1gocA1 TRP 90 HZ2 0.14 0.05 -0.06 -0.04 7.44 7.53 1gocA1 TRP 90 HZ3 0.32 -0.08 -0.14 -0.04 7.13 7.19 1gocA1 TRP 90 HH2 0.26 0.01 -0.15 -0.04 7.19 7.27 1gocA1 LYS 91 H 0.03 0.31 -0.17 -0.55 8.42 8.03 1gocA1 LYS 91 HA -0.01 0.12 0.79 -0.75 4.32 4.47 1gocA1 LYS 91 HB2 0.03 0.12 -0.10 -0.04 1.87 1.88 1gocA1 LYS 91 HB3 0.01 -0.08 -0.20 -0.04 1.79 1.48 1gocA1 LYS 91 HG2 0.03 -0.07 -0.35 -0.04 1.46 1.03 1gocA1 LYS 91 HG3 0.08 0.17 -0.53 -0.04 1.46 1.14 1gocA1 LYS 91 HD2 0.04 0.03 -0.08 -0.04 1.69 1.64 1gocA1 LYS 91 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.55 1gocA1 LYS 91 HE2 0.02 0.06 -0.06 -0.04 2.99 2.97 1gocA1 LYS 91 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.90 1gocA1 THR 92 H -0.03 0.66 0.10 -0.55 8.28 8.46 1gocA1 THR 92 HA 0.02 0.17 0.68 -0.75 4.39 4.51 1gocA1 THR 92 HB -0.03 -0.04 0.09 -0.04 4.32 4.30 1gocA1 THR 92 HG23 -0.09 0.08 -0.15 -0.04 1.22 1.03 1gocA1 ALA 93 H -0.01 0.14 0.14 -0.55 8.40 8.13 1gocA1 ALA 93 HA -0.01 0.14 0.33 -0.75 4.34 4.05 1gocA1 ALA 93 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.44 1gocA1 ASP 94 H -0.01 0.01 -0.10 -0.55 8.40 7.75 1gocA1 ASP 94 HA -0.01 0.09 0.36 -0.75 4.63 4.32 1gocA1 ASP 94 HB2 -0.02 -0.10 0.04 -0.04 2.71 2.59 1gocA1 ASP 94 HB3 -0.02 -0.09 -0.20 -0.04 2.70 2.35 1gocA1 LYS 95 H -0.01 0.44 -0.77 -0.55 8.42 7.53 1gocA1 LYS 95 HA 0.00 0.17 0.20 -0.75 4.32 3.94 1gocA1 LYS 95 HB2 -0.00 0.15 0.22 -0.04 1.87 2.19 1gocA1 LYS 95 HB3 0.00 -0.04 0.18 -0.04 1.79 1.89 1gocA1 LYS 95 HG2 -0.00 0.04 -0.30 -0.04 1.46 1.16 1gocA1 LYS 95 HG3 0.00 -0.06 -0.04 -0.04 1.46 1.32 1gocA1 LYS 95 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1gocA1 LYS 95 HD3 0.00 0.10 -0.01 -0.04 1.68 1.72 1gocA1 LYS 95 HE2 -0.00 0.09 0.01 -0.04 2.99 3.05 1gocA1 LYS 95 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.88 1gocA1 LYS 96 H -0.02 -0.16 -0.40 -0.55 8.42 7.29 1gocA1 LYS 96 HA -0.01 0.18 0.54 -0.75 4.32 4.27 1gocA1 LYS 96 HB2 -0.02 -0.12 -0.09 -0.04 1.87 1.60 1gocA1 LYS 96 HB3 -0.03 0.01 -0.17 -0.04 1.79 1.56 1gocA1 LYS 96 HG2 -0.03 0.05 -0.00 -0.04 1.46 1.44 1gocA1 LYS 96 HG3 -0.02 0.05 -0.01 -0.04 1.46 1.43 1gocA1 LYS 96 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1gocA1 LYS 96 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.53 1gocA1 LYS 96 HE2 -0.03 0.06 -0.05 -0.04 2.99 2.93 1gocA1 LYS 96 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1gocA1 PRO 97 HA -0.00 0.32 0.57 -0.51 4.44 4.81 1gocA1 PRO 97 HB2 -0.03 -0.05 0.02 -0.04 2.28 2.17 1gocA1 PRO 97 HB3 -0.01 0.08 0.13 -0.04 2.02 2.17 1gocA1 PRO 97 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.05 1gocA1 PRO 97 HG3 -0.00 0.13 0.08 -0.04 2.03 2.19 1gocA1 PRO 97 HD2 -0.03 0.04 0.16 -0.04 3.68 3.82 1gocA1 PRO 97 HD3 -0.01 0.18 0.24 -0.04 3.65 4.01 1gocA1 VAL 98 H -0.08 0.51 0.14 -0.55 8.24 8.26 1gocA1 VAL 98 HA -0.25 -0.02 0.43 -0.75 4.13 3.54 1gocA1 VAL 98 HB -0.31 0.09 0.00 -0.04 2.12 1.86 1gocA1 VAL 98 HG13 -1.02 -0.04 -0.22 -0.04 0.97 -0.35 1gocA1 VAL 98 HG23 -1.16 -0.01 -0.19 -0.04 0.95 -0.45 1gocA1 LYS 99 H -0.14 0.10 0.12 -0.55 8.42 7.94 1gocA1 LYS 99 HA -0.00 0.08 0.44 -0.75 4.32 4.08 1gocA1 LYS 99 HB2 0.02 0.05 0.14 -0.04 1.87 2.03 1gocA1 LYS 99 HB3 0.15 -0.03 0.03 -0.04 1.79 1.89 1gocA1 LYS 99 HG2 0.07 -0.10 0.07 -0.04 1.46 1.46 1gocA1 LYS 99 HG3 0.03 0.11 0.08 -0.04 1.46 1.63 1gocA1 LYS 99 HD2 0.04 0.09 0.02 -0.04 1.69 1.80 1gocA1 LYS 99 HD3 0.08 0.02 0.01 -0.04 1.68 1.74 1gocA1 LYS 99 HE2 0.32 -0.01 -0.13 -0.04 2.99 3.14 1gocA1 LYS 99 HE3 0.10 -0.07 -0.09 -0.04 2.99 2.89 1gocA1 ASN 100 H 0.04 0.22 0.19 -0.55 8.53 8.43 1gocA1 ASN 100 HA 0.01 0.05 0.31 -0.75 4.76 4.37 1gocA1 ASN 100 HB2 0.22 0.17 -0.18 -0.04 2.88 3.05 1gocA1 ASN 100 HB3 -0.10 -0.11 0.14 -0.04 2.79 2.69 1gocA1 ASN 100 HD21 0.01 -0.04 -0.09 -0.04 7.03 6.86 1gocA1 ASN 100 HD22 0.31 0.05 -0.18 -0.04 7.74 7.88 1gocA1 VAL 101 H 0.01 0.45 -0.36 -0.55 8.24 7.79 1gocA1 VAL 101 HA 0.07 0.01 0.14 -0.75 4.13 3.60 1gocA1 VAL 101 HB -0.05 0.19 0.05 -0.04 2.12 2.27 1gocA1 VAL 101 HG13 -0.07 -0.01 -0.03 -0.04 0.97 0.82 1gocA1 VAL 101 HG23 -0.19 0.01 -0.03 -0.04 0.95 0.71 1gocA1 ASP 102 H -0.06 0.08 -0.39 -0.55 8.40 7.48 1gocA1 ASP 102 HA -0.13 0.13 0.43 -0.75 4.63 4.30 1gocA1 ASP 102 HB2 -0.07 0.05 0.01 -0.04 2.71 2.66 1gocA1 ASP 102 HB3 -0.07 0.07 0.05 -0.04 2.70 2.71 1gocA1 LEU 103 H -0.12 0.34 -0.14 -0.55 8.37 7.91 1gocA1 LEU 103 HA -0.13 0.09 0.49 -0.75 4.35 4.04 1gocA1 LEU 103 HB2 -0.34 0.12 0.09 -0.04 1.64 1.47 1gocA1 LEU 103 HB3 -0.32 -0.04 -0.06 -0.04 1.64 1.19 1gocA1 LEU 103 HG -0.13 -0.04 -0.01 -0.04 1.64 1.42 1gocA1 LEU 103 HD13 -0.16 -0.03 -0.01 -0.04 0.93 0.69 1gocA1 LEU 103 HD23 -0.12 0.01 -0.10 -0.04 0.89 0.64 1gocA1 TRP 104 H 0.03 0.38 -0.16 -0.55 7.97 7.68 1gocA1 TRP 104 HA 0.14 0.00 0.36 -0.75 4.62 4.37 1gocA1 TRP 104 HB2 0.00 0.07 -0.01 -0.04 3.23 3.25 1gocA1 TRP 104 HB3 0.55 0.01 -0.08 -0.04 3.23 3.66 1gocA1 TRP 104 HD1 -0.07 0.20 -0.27 -0.04 7.22 7.04 1gocA1 TRP 104 HE1 0.28 -0.02 -0.12 -0.04 10.20 10.30 1gocA1 TRP 104 HE3 0.26 -0.00 -0.01 -0.04 7.59 7.80 1gocA1 TRP 104 HZ2 -0.65 -0.00 -0.11 -0.04 7.44 6.63 1gocA1 TRP 104 HZ3 0.04 0.03 -0.07 -0.04 7.13 7.09 1gocA1 TRP 104 HH2 -0.23 -0.00 -0.05 -0.04 7.19 6.86 1gocA1 GLN 105 H -0.22 0.53 -0.21 -0.55 8.47 8.03 1gocA1 GLN 105 HA -0.40 0.05 0.43 -0.75 4.36 3.69 1gocA1 GLN 105 HB2 -0.33 0.14 0.12 -0.04 2.15 2.04 1gocA1 GLN 105 HB3 -0.25 0.01 -0.06 -0.04 2.02 1.68 1gocA1 GLN 105 HG2 -0.92 -0.00 0.01 -0.04 2.40 1.45 1gocA1 GLN 105 HG3 -1.78 -0.06 0.01 -0.04 2.39 0.52 1gocA1 GLN 105 HE21 -0.41 0.02 -0.05 -0.04 6.97 6.48 1gocA1 GLN 105 HE22 -1.72 -0.01 -0.06 -0.04 7.69 5.87 1gocA1 ARG 106 H -0.07 0.29 -0.31 -0.55 8.46 7.81 1gocA1 ARG 106 HA -0.01 0.06 0.31 -0.75 4.34 3.96 1gocA1 ARG 106 HB2 -0.06 0.09 0.16 -0.04 1.90 2.05 1gocA1 ARG 106 HB3 -0.03 -0.02 -0.01 -0.04 1.80 1.69 1gocA1 ARG 106 HG2 -0.04 -0.01 0.01 -0.04 1.67 1.59 1gocA1 ARG 106 HG3 -0.07 0.32 0.15 -0.04 1.67 2.03 1gocA1 ARG 106 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.07 1gocA1 ARG 106 HD3 -0.07 -0.09 -0.06 -0.04 3.22 2.95 1gocA1 LEU 107 H 0.07 0.49 -0.16 -0.55 8.37 8.22 1gocA1 LEU 107 HA 0.10 0.03 0.34 -0.75 4.35 4.06 1gocA1 LEU 107 HB2 0.06 -0.01 0.04 -0.04 1.64 1.69 1gocA1 LEU 107 HB3 0.36 0.08 0.12 -0.04 1.64 2.15 1gocA1 LEU 107 HG 0.33 0.03 -0.27 -0.04 1.64 1.68 1gocA1 LEU 107 HD13 0.22 -0.00 -0.10 -0.04 0.93 1.01 1gocA1 LEU 107 HD23 0.51 -0.02 -0.08 -0.04 0.89 1.26 1gocA1 ASP 108 H 0.30 0.71 -0.11 -0.55 8.40 8.76 1gocA1 ASP 108 HA 0.27 -0.05 0.38 -0.75 4.63 4.48 1gocA1 ASP 108 HB2 0.51 -0.07 0.08 -0.04 2.71 3.20 1gocA1 ASP 108 HB3 0.39 0.12 0.14 -0.04 2.70 3.30 1gocA1 ALA 109 H 0.14 0.62 -0.27 -0.55 8.40 8.34 1gocA1 ALA 109 HA 0.12 0.01 0.40 -0.75 4.34 4.11 1gocA1 ALA 109 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 1gocA1 ALA 110 H 0.11 0.40 -0.25 -0.55 8.40 8.11 1gocA1 ALA 110 HA 0.15 0.08 0.42 -0.75 4.34 4.23 1gocA1 ALA 110 HB3 0.04 0.00 -0.00 -0.04 1.41 1.41 1gocA1 LEU 111 H 0.16 0.49 -0.13 -0.55 8.37 8.35 1gocA1 LEU 111 HA 0.13 -0.03 0.49 -0.75 4.35 4.20 1gocA1 LEU 111 HB2 0.20 0.15 0.23 -0.04 1.64 2.18 1gocA1 LEU 111 HB3 0.18 -0.01 -0.02 -0.04 1.64 1.75 1gocA1 LEU 111 HG 0.27 -0.03 -0.00 -0.04 1.64 1.84 1gocA1 LEU 111 HD13 0.28 0.02 -0.10 -0.04 0.93 1.09 1gocA1 LEU 111 HD23 0.28 -0.04 -0.12 -0.04 0.89 0.97 1gocA1 GLY 112 H 0.14 0.42 -0.22 -0.55 8.43 8.22 1gocA1 GLY 112 HA2 0.09 0.01 0.37 -0.51 4.01 3.97 1gocA1 GLY 112 HA3 0.10 0.02 0.28 -0.51 4.01 3.90 1gocA1 GLN 113 H 0.15 0.25 -0.59 -0.55 8.47 7.73 1gocA1 GLN 113 HA -0.01 0.19 0.89 -0.75 4.36 4.67 1gocA1 GLN 113 HB2 -0.07 0.06 -0.03 -0.04 2.15 2.07 1gocA1 GLN 113 HB3 -0.02 -0.08 0.01 -0.04 2.02 1.89 1gocA1 GLN 113 HG2 0.11 0.16 -0.03 -0.04 2.40 2.60 1gocA1 GLN 113 HG3 0.07 -0.03 -0.06 -0.04 2.39 2.33 1gocA1 GLN 113 HE21 0.06 -0.04 -0.10 -0.04 6.97 6.84 1gocA1 GLN 113 HE22 0.08 0.13 -0.08 -0.04 7.69 7.78 1gocA1 HIS 114 H 0.16 0.21 -0.04 -0.55 8.41 8.20 1gocA1 HIS 114 HA 0.02 0.20 0.96 -0.75 4.63 5.06 1gocA1 HIS 114 HB2 -0.04 -0.02 -0.09 -0.04 3.26 3.08 1gocA1 HIS 114 HB3 -0.04 0.03 -0.00 -0.04 3.20 3.15 1gocA1 HIS 114 HD2 0.02 -0.16 0.10 -0.04 6.97 6.89 1gocA1 HIS 114 HE1 0.02 0.08 -0.06 -0.04 7.75 7.75 1gocA1 GLN 115 H 0.07 0.55 0.32 -0.55 8.47 8.86 1gocA1 GLN 115 HA -0.00 0.11 0.79 -0.75 4.36 4.51 1gocA1 GLN 115 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 1gocA1 GLN 115 HB3 -0.01 -0.08 0.29 -0.04 2.02 2.18 1gocA1 GLN 115 HG2 -0.03 -0.04 -0.04 -0.04 2.40 2.25 1gocA1 GLN 115 HG3 -0.01 0.04 0.07 -0.04 2.39 2.44 1gocA1 GLN 115 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1gocA1 GLN 115 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1gocA1 ILE 116 H -0.06 0.23 0.19 -0.55 8.25 8.06 1gocA1 ILE 116 HA -0.24 0.44 1.05 -0.75 4.18 4.67 1gocA1 ILE 116 HB -0.37 0.01 -0.08 -0.04 1.89 1.41 1gocA1 ILE 116 HG12 -1.41 -0.06 -0.28 -0.04 1.49 -0.30 1gocA1 ILE 116 HG13 -0.95 -0.01 -0.18 -0.04 1.21 0.03 1gocA1 ILE 116 HG23 -0.13 0.02 -0.12 -0.04 0.93 0.66 1gocA1 ILE 116 HD13 -1.40 -0.01 -0.13 -0.04 0.88 -0.71 1gocA1 LYS 117 H -0.38 0.62 0.37 -0.55 8.42 8.47 1gocA1 LYS 117 HA -0.14 0.10 0.88 -0.75 4.32 4.40 1gocA1 LYS 117 HB2 -0.11 0.03 0.01 -0.04 1.87 1.77 1gocA1 LYS 117 HB3 -0.17 -0.00 0.15 -0.04 1.79 1.72 1gocA1 LYS 117 HG2 -0.16 0.16 -0.27 -0.04 1.46 1.15 1gocA1 LYS 117 HG3 -0.07 -0.01 0.05 -0.04 1.46 1.39 1gocA1 LYS 117 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.55 1gocA1 LYS 117 HD3 -0.12 -0.05 -0.05 -0.04 1.68 1.42 1gocA1 LYS 117 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.82 1gocA1 LYS 117 HE3 -0.09 0.05 -0.08 -0.04 2.99 2.82 1gocA1 TRP 118 H -0.05 0.17 0.14 -0.55 7.97 7.68 1gocA1 TRP 118 HA -0.61 0.27 0.70 -0.75 4.62 4.22 1gocA1 TRP 118 HB2 -0.60 0.01 0.14 -0.04 3.23 2.74 1gocA1 TRP 118 HB3 -2.32 -0.03 0.02 -0.04 3.23 0.85 1gocA1 TRP 118 HD1 -0.03 0.07 -0.04 -0.04 7.22 7.18 1gocA1 TRP 118 HE1 0.05 0.05 -0.06 -0.04 10.20 10.19 1gocA1 TRP 118 HE3 -0.55 0.09 0.01 -0.04 7.59 7.10 1gocA1 TRP 118 HZ2 0.09 0.03 -0.09 -0.04 7.44 7.44 1gocA1 TRP 118 HZ3 0.08 -0.06 -0.11 -0.04 7.13 7.01 1gocA1 TRP 118 HH2 0.08 -0.03 -0.09 -0.04 7.19 7.11 1gocA1 GLU 119 H -0.39 0.62 0.31 -0.55 8.60 8.60 1gocA1 GLU 119 HA -0.27 0.19 0.85 -0.75 4.29 4.30 1gocA1 GLU 119 HB2 -0.16 0.05 -0.15 -0.04 2.09 1.79 1gocA1 GLU 119 HB3 -0.09 -0.14 0.10 -0.04 1.99 1.82 1gocA1 GLU 119 HG2 0.02 0.03 -0.17 -0.04 2.34 2.17 1gocA1 GLU 119 HG3 -0.03 0.05 0.00 -0.04 2.34 2.32 1gocA1 TRP 120 H -0.12 0.20 0.05 -0.55 7.97 7.56 1gocA1 TRP 120 HA 0.05 0.31 0.87 -0.75 4.62 5.09 1gocA1 TRP 120 HB2 0.01 0.02 0.14 -0.04 3.23 3.35 1gocA1 TRP 120 HB3 -0.01 0.02 0.06 -0.04 3.23 3.26 1gocA1 TRP 120 HD1 -0.00 0.04 0.02 -0.04 7.22 7.24 1gocA1 TRP 120 HE1 -0.05 0.05 -0.01 -0.04 10.20 10.16 1gocA1 TRP 120 HE3 0.04 0.15 0.01 -0.04 7.59 7.75 1gocA1 TRP 120 HZ2 -0.50 0.03 -0.01 -0.04 7.44 6.93 1gocA1 TRP 120 HZ3 -0.23 -0.07 -0.13 -0.04 7.13 6.65 1gocA1 TRP 120 HH2 -1.66 0.02 -0.12 -0.04 7.19 5.39 1gocA1 VAL 121 H 0.18 0.38 0.04 -0.55 8.24 8.29 1gocA1 VAL 121 HA -0.04 0.21 0.79 -0.75 4.13 4.34 1gocA1 VAL 121 HB -0.60 0.10 -0.08 -0.04 2.12 1.50 1gocA1 VAL 121 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 1gocA1 VAL 121 HG23 -0.07 -0.02 -0.39 -0.04 0.95 0.43 1gocA1 LYS 122 H -0.03 0.33 0.14 -0.55 8.42 8.30 1gocA1 LYS 122 HA 0.02 0.10 0.92 -0.75 4.32 4.61 1gocA1 LYS 122 HB2 0.04 0.02 -0.05 -0.04 1.87 1.85 1gocA1 LYS 122 HB3 0.04 0.03 0.09 -0.04 1.79 1.91 1gocA1 LYS 122 HG2 0.01 -0.07 0.13 -0.04 1.46 1.49 1gocA1 LYS 122 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1gocA1 LYS 122 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 1gocA1 LYS 122 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1gocA1 LYS 122 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1gocA1 LYS 122 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1gocA1 GLY 123 H -0.01 0.09 0.06 -0.55 8.43 8.02 1gocA1 GLY 123 HA2 -0.11 -0.03 0.40 -0.51 4.01 3.76 1gocA1 GLY 123 HA3 0.02 0.09 0.27 -0.51 4.01 3.88 1gocA1 HIS 124 H -0.07 0.12 0.11 -0.55 8.41 8.02 1gocA1 HIS 124 HA 0.13 0.12 0.28 -0.75 4.63 4.39 1gocA1 HIS 124 HB2 0.05 0.02 0.05 -0.04 3.26 3.34 1gocA1 HIS 124 HB3 0.06 -0.01 0.07 -0.04 3.20 3.27 1gocA1 HIS 124 HD2 0.05 0.03 -0.32 -0.04 6.97 6.69 1gocA1 HIS 124 HE1 0.04 0.04 -0.02 -0.04 7.75 7.76 1gocA1 ALA 125 H 0.15 0.06 -0.41 -0.55 8.40 7.66 1gocA1 ALA 125 HA 0.08 -0.01 0.42 -0.75 4.34 4.08 1gocA1 ALA 125 HB3 0.07 0.03 0.05 -0.04 1.41 1.51 1gocA1 GLY 126 H 0.01 0.12 0.21 -0.55 8.43 8.22 1gocA1 GLY 126 HA2 -0.09 0.00 0.33 -0.51 4.01 3.74 1gocA1 GLY 126 HA3 -0.18 0.14 0.50 -0.51 4.01 3.96 1gocA1 HIS 127 H 0.08 0.44 -0.33 -0.55 8.41 8.06 1gocA1 HIS 127 HA 0.02 0.17 0.74 -0.75 4.63 4.81 1gocA1 HIS 127 HB2 0.11 0.03 -0.11 -0.04 3.26 3.25 1gocA1 HIS 127 HB3 0.09 -0.18 0.02 -0.04 3.20 3.08 1gocA1 HIS 127 HD2 0.10 -0.06 -0.05 -0.04 6.97 6.92 1gocA1 HIS 127 HE1 0.07 -0.00 0.00 -0.04 7.75 7.77 1gocA1 PRO 128 HA -0.05 0.08 0.43 -0.51 4.44 4.39 1gocA1 PRO 128 HB2 -0.11 0.04 0.01 -0.04 2.28 2.18 1gocA1 PRO 128 HB3 -0.06 0.07 0.04 -0.04 2.02 2.03 1gocA1 PRO 128 HG2 -0.06 0.11 0.02 -0.04 2.03 2.05 1gocA1 PRO 128 HG3 -0.04 0.05 0.01 -0.04 2.03 2.01 1gocA1 PRO 128 HD2 -0.04 0.22 0.01 -0.04 3.68 3.82 1gocA1 PRO 128 HD3 -0.04 0.05 -0.48 -0.04 3.65 3.13 1gocA1 GLU 129 H -0.22 0.21 -0.08 -0.55 8.60 7.96 1gocA1 GLU 129 HA -0.24 0.10 0.40 -0.75 4.29 3.79 1gocA1 GLU 129 HB2 -0.94 0.01 -0.04 -0.04 2.09 1.09 1gocA1 GLU 129 HB3 -0.84 0.03 -0.04 -0.04 1.99 1.10 1gocA1 GLU 129 HG2 -1.35 0.09 -0.06 -0.04 2.34 0.98 1gocA1 GLU 129 HG3 -0.45 0.02 -0.02 -0.04 2.34 1.84 1gocA1 ASN 130 H -0.06 0.23 -0.37 -0.55 8.53 7.79 1gocA1 ASN 130 HA 0.00 0.09 0.42 -0.75 4.76 4.52 1gocA1 ASN 130 HB2 0.01 0.14 0.01 -0.04 2.88 3.01 1gocA1 ASN 130 HB3 0.05 -0.05 -0.04 -0.04 2.79 2.71 1gocA1 ASN 130 HD21 0.22 0.15 -0.14 -0.04 7.03 7.22 1gocA1 ASN 130 HD22 0.15 0.03 0.04 -0.04 7.74 7.93 1gocA1 GLU 131 H -0.27 0.46 -0.06 -0.55 8.60 8.18 1gocA1 GLU 131 HA -1.16 -0.02 0.35 -0.75 4.29 2.72 1gocA1 GLU 131 HB2 -0.14 0.08 0.14 -0.04 2.09 2.13 1gocA1 GLU 131 HB3 -0.11 0.12 0.05 -0.04 1.99 2.01 1gocA1 GLU 131 HG2 0.00 0.00 -0.12 -0.04 2.34 2.19 1gocA1 GLU 131 HG3 0.13 -0.07 0.03 -0.04 2.34 2.40 1gocA1 ARG 132 H -0.13 0.50 -0.23 -0.55 8.46 8.04 1gocA1 ARG 132 HA -0.05 0.01 0.33 -0.75 4.34 3.88 1gocA1 ARG 132 HB2 -0.09 0.09 0.08 -0.04 1.90 1.94 1gocA1 ARG 132 HB3 -0.08 0.14 0.05 -0.04 1.80 1.86 1gocA1 ARG 132 HG2 -0.04 0.02 -0.18 -0.04 1.67 1.43 1gocA1 ARG 132 HG3 -0.04 -0.04 -0.03 -0.04 1.67 1.53 1gocA1 ARG 132 HD2 -0.06 -0.00 -0.05 -0.04 3.22 3.07 1gocA1 ARG 132 HD3 -0.09 -0.02 -0.07 -0.04 3.22 3.00 1gocA1 CYS 133 H -0.05 0.49 -0.22 -0.55 8.50 8.17 1gocA1 CYS 133 HA 0.05 0.00 0.30 -0.75 4.58 4.17 1gocA1 CYS 133 HB2 0.04 0.10 -0.05 -0.04 2.97 3.02 1gocA1 CYS 133 HB3 0.10 0.04 -0.13 -0.04 2.97 2.92 1gocA1 ASP 134 H -0.04 0.58 -0.47 -0.55 8.40 7.92 1gocA1 ASP 134 HA 0.08 -0.06 0.33 -0.75 4.63 4.22 1gocA1 ASP 134 HB2 0.18 -0.05 0.06 -0.04 2.71 2.86 1gocA1 ASP 134 HB3 0.05 0.40 0.22 -0.04 2.70 3.33 1gocA1 GLU 135 H 0.01 0.36 -0.10 -0.55 8.60 8.33 1gocA1 GLU 135 HA 0.02 0.00 0.30 -0.75 4.29 3.86 1gocA1 GLU 135 HB2 -0.01 0.10 0.17 -0.04 2.09 2.32 1gocA1 GLU 135 HB3 -0.00 0.02 -0.10 -0.04 1.99 1.86 1gocA1 GLU 135 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.29 1gocA1 GLU 135 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.26 1gocA1 LEU 136 H 0.01 0.53 -0.27 -0.55 8.37 8.09 1gocA1 LEU 136 HA -0.00 0.02 0.40 -0.75 4.35 4.02 1gocA1 LEU 136 HB2 0.04 0.12 0.20 -0.04 1.64 1.96 1gocA1 LEU 136 HB3 0.03 0.01 0.09 -0.04 1.64 1.73 1gocA1 LEU 136 HG 0.00 0.04 -0.00 -0.04 1.64 1.64 1gocA1 LEU 136 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.78 1gocA1 LEU 136 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1gocA1 ALA 137 H 0.04 0.54 -0.29 -0.55 8.40 8.15 1gocA1 ALA 137 HA 0.02 0.02 0.05 -0.75 4.34 3.67 1gocA1 ALA 137 HB3 0.07 0.05 -0.18 -0.04 1.41 1.31 1gocA1 ARG 138 H 0.03 0.59 -0.16 -0.55 8.46 8.36 1gocA1 ARG 138 HA 0.02 0.01 0.30 -0.75 4.34 3.92 1gocA1 ARG 138 HB2 0.02 0.07 0.04 -0.04 1.90 1.99 1gocA1 ARG 138 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.74 1gocA1 ARG 138 HG2 0.03 -0.04 -0.12 -0.04 1.67 1.49 1gocA1 ARG 138 HG3 0.04 0.08 -0.06 -0.04 1.67 1.70 1gocA1 ARG 138 HD2 0.02 0.01 -0.07 -0.04 3.22 3.15 1gocA1 ARG 138 HD3 0.03 -0.05 -0.07 -0.04 3.22 3.09 1gocA1 ALA 139 H 0.00 0.40 -0.44 -0.55 8.40 7.82 1gocA1 ALA 139 HA -0.01 0.02 0.38 -0.75 4.34 3.97 1gocA1 ALA 139 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1gocA1 ALA 140 H -0.03 0.60 -0.07 -0.55 8.40 8.35 1gocA1 ALA 140 HA -0.06 0.08 0.40 -0.75 4.34 4.01 1gocA1 ALA 140 HB3 -0.10 -0.03 -0.14 -0.04 1.41 1.10 1gocA1 ALA 141 H -0.02 0.38 -0.49 -0.55 8.40 7.73 1gocA1 ALA 141 HA -0.01 0.06 0.13 -0.75 4.34 3.77 1gocA1 ALA 141 HB3 0.01 0.02 -0.20 -0.04 1.41 1.20 1gocA1 MET 142 H -0.02 0.28 -0.66 -0.55 8.47 7.52 1gocA1 MET 142 HA -0.01 0.05 0.53 -0.75 4.52 4.33 1gocA1 MET 142 HB2 -0.02 0.19 0.04 -0.04 2.15 2.33 1gocA1 MET 142 HB3 -0.01 -0.08 0.01 -0.04 2.03 1.90 1gocA1 MET 142 HG2 -0.01 0.23 0.02 -0.04 2.63 2.83 1gocA1 MET 142 HG3 -0.01 -0.08 -0.01 -0.04 2.56 2.43 1gocA1 MET 142 HE3 0.00 -0.02 -0.04 -0.04 2.10 2.00 1gocA1 ASN 143 H -0.03 0.30 -0.30 -0.55 8.53 7.95 1gocA1 ASN 143 HA -0.03 0.14 0.73 -0.75 4.76 4.85 1gocA1 ASN 143 HB2 -0.04 -0.06 0.21 -0.04 2.88 2.95 1gocA1 ASN 143 HB3 -0.03 -0.02 0.09 -0.04 2.79 2.79 1gocA1 ASN 143 HD21 -0.02 -0.04 -0.09 -0.04 7.03 6.84 1gocA1 ASN 143 HD22 -0.02 0.05 -0.13 -0.04 7.74 7.61 1gocA1 PRO 144 HA -0.09 -0.05 0.42 -0.51 4.44 4.21 1gocA1 PRO 144 HB2 -0.04 -0.12 -0.31 -0.04 2.28 1.78 1gocA1 PRO 144 HB3 -0.03 0.01 -0.33 -0.04 2.02 1.63 1gocA1 PRO 144 HG2 -0.02 -0.03 -0.03 -0.04 2.03 1.91 1gocA1 PRO 144 HG3 -0.01 0.20 -0.06 -0.04 2.03 2.12 1gocA1 PRO 144 HD2 -0.02 0.07 0.02 -0.04 3.68 3.70 1gocA1 PRO 144 HD3 -0.02 0.17 -0.84 -0.04 3.65 2.92 1gocA1 THR 145 H -0.16 0.30 0.21 -0.55 8.28 8.08 1gocA1 THR 145 HA -0.06 0.18 0.74 -0.75 4.39 4.50 1gocA1 THR 145 HB -0.06 -0.03 0.18 -0.04 4.32 4.36 1gocA1 THR 145 HG23 -0.06 0.07 -0.21 -0.04 1.22 0.98 1gocA1 LEU 146 H -0.19 0.18 0.31 -0.55 8.37 8.12 1gocA1 LEU 146 HA -0.08 0.17 0.91 -0.75 4.35 4.59 1gocA1 LEU 146 HB2 -0.56 0.16 0.11 -0.04 1.64 1.30 1gocA1 LEU 146 HB3 -0.68 -0.07 -0.13 -0.04 1.64 0.71 1gocA1 LEU 146 HG -0.10 -0.01 0.01 -0.04 1.64 1.51 1gocA1 LEU 146 HD13 -0.06 0.02 0.06 -0.04 0.93 0.91 1gocA1 LEU 146 HD23 -0.32 -0.02 -0.05 -0.04 0.89 0.47 1gocA1 GLU 147 H 0.04 0.24 0.21 -0.55 8.60 8.55 1gocA1 GLU 147 HA 0.11 0.09 0.75 -0.75 4.29 4.48 1gocA1 GLU 147 HB2 0.07 -0.02 0.07 -0.04 2.09 2.17 1gocA1 GLU 147 HB3 0.08 0.05 -0.03 -0.04 1.99 2.04 1gocA1 GLU 147 HG2 0.04 0.05 -0.01 -0.04 2.34 2.38 1gocA1 GLU 147 HG3 0.04 0.03 -0.05 -0.04 2.34 2.32 1gocA1 ASP 148 H 0.17 0.26 0.10 -0.55 8.40 8.38 1gocA1 ASP 148 HA 0.10 0.11 0.65 -0.75 4.63 4.73 1gocA1 ASP 148 HB2 -0.13 0.02 -0.02 -0.04 2.71 2.53 1gocA1 ASP 148 HB3 0.02 0.30 0.26 -0.04 2.70 3.24 1gocA1 THR 149 H 0.09 0.32 -0.09 -0.55 8.28 8.05 1gocA1 THR 149 HA 0.06 0.13 0.33 -0.75 4.39 4.16 1gocA1 THR 149 HB 0.02 0.06 -0.01 -0.04 4.32 4.35 1gocA1 THR 149 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 1gocA1 GLY 150 H 0.03 -0.01 -0.38 -0.55 8.43 7.53 1gocA1 GLY 150 HA2 -0.01 0.14 0.45 -0.51 4.01 4.08 1gocA1 GLY 150 HA3 -0.01 -0.07 0.20 -0.51 4.01 3.62 1gocA1 TYR 151 H 0.12 0.41 -0.36 -0.55 8.29 7.91 1gocA1 TYR 151 HA -0.04 -0.08 0.48 -0.75 4.56 4.17 1gocA1 TYR 151 HB2 -0.05 -0.17 0.15 -0.04 3.06 2.95 1gocA1 TYR 151 HB3 -0.01 0.28 0.23 -0.04 2.98 3.43 1gocA1 TYR 151 HD2 -0.02 -0.04 -0.08 -0.04 7.15 6.97 1gocA1 TYR 151 HE2 -0.01 0.01 -0.17 -0.04 6.85 6.64 1gocA1 GLN 152 H -0.31 0.14 0.17 -0.55 8.47 7.93 1gocA1 GLN 152 HA -0.30 0.10 0.75 -0.75 4.36 4.15 1gocA1 GLN 152 HB2 -0.13 -0.03 0.13 -0.04 2.15 2.08 1gocA1 GLN 152 HB3 -0.13 -0.03 -0.10 -0.04 2.02 1.72 1gocA1 GLN 152 HG2 -0.10 0.07 -0.55 -0.04 2.40 1.78 1gocA1 GLN 152 HG3 -0.07 -0.05 -0.01 -0.04 2.39 2.22 1gocA1 GLN 152 HE21 -0.05 -0.02 -0.05 -0.04 6.97 6.81 1gocA1 GLN 152 HE22 -0.06 0.16 -0.23 -0.04 7.69 7.52 1gocA1 VAL 153 H -0.31 0.17 0.06 -0.55 8.24 7.60 1gocA1 VAL 153 HA -0.25 0.07 0.28 -0.75 4.13 3.48 1gocA1 VAL 153 HB -0.11 -0.06 0.18 -0.04 2.12 2.08 1gocA1 VAL 153 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.87 1gocA1 VAL 153 HG23 -0.10 0.02 0.00 -0.04 0.95 0.83 1gocA1 GLU 154 H -0.08 0.07 0.01 -0.55 8.60 8.06 1gocA1 GLU 154 HA -0.04 0.01 0.34 -0.75 4.29 3.85 1gocA1 GLU 154 HB2 -0.06 -0.05 -0.01 -0.04 2.09 1.93 1gocA1 GLU 154 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.90 1gocA1 GLU 154 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 1gocA1 GLU 154 HG3 -0.03 0.01 -0.00 -0.04 2.34 2.28 1gocA1 VAL 155 H -0.05 0.14 0.01 -0.55 8.24 7.79 1gocA1 VAL 155 HA -0.01 0.22 0.78 -0.75 4.13 4.36 1gocA1 VAL 155 HB -0.02 -0.03 0.09 -0.04 2.12 2.11 1gocA1 VAL 155 HG13 -0.00 -0.01 0.06 -0.04 0.97 0.97 1gocA1 VAL 155 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.74