============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 7.751 44.559 8.454 -99.200 -91.000 TYR 11 0.840 15.039 48.065 9.313 -99.200 -91.000 TYR 24 0.840 15.330 29.601 2.440 -99.200 -91.000 HIS 27 0.900 18.297 27.045 7.268 -99.200 -91.000 TYR 38 0.840 23.519 36.793 14.259 -99.200 -91.000 HIS 40 0.900 22.008 32.578 16.120 -99.200 -91.000 TYR 42 0.840 13.128 34.333 17.906 -99.200 -91.000 TYR 45 0.840 14.537 30.523 24.661 -99.200 -91.000 PHE 48 1.000 8.067 38.315 19.739 -99.200 -91.000 PHE 50 1.000 7.251 35.063 15.155 -99.200 -91.000 TYR 56 0.840 8.926 30.384 14.171 -99.200 -91.000 TYR 57 0.840 16.359 27.939 10.720 -99.200 -91.000 TRP 59 1.040 20.255 37.853 7.469 -99.200 -91.000 TRP6 59 1.020 22.469 37.025 7.454 -99.200 -91.000 TYR 68 0.840 25.914 40.262 10.508 -99.200 -91.000 PHE 80 1.000 15.698 32.961 7.483 -99.200 -91.000 HIS 92 0.900 18.401 41.813 21.197 -99.200 -91.000 PHE 100 1.000 15.650 39.308 19.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4gspA1 ALA 1 HA -0.02 -0.07 0.15 -0.75 4.34 3.65 4gspA1 ALA 1 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.32 4gspA1 CYS 2 H -0.02 0.09 0.03 -0.55 8.50 8.05 4gspA1 CYS 2 HA -0.00 0.08 0.62 -0.75 4.58 4.53 4gspA1 CYS 2 HB2 -0.01 0.01 -0.13 -0.04 2.97 2.79 4gspA1 CYS 2 HB3 0.01 0.07 -0.02 -0.04 2.97 2.99 4gspA1 ASP 3 H 0.02 0.29 0.30 -0.55 8.40 8.46 4gspA1 ASP 3 HA -0.17 0.11 0.60 -0.75 4.63 4.42 4gspA1 ASP 3 HB2 0.04 -0.03 0.15 -0.04 2.71 2.82 4gspA1 ASP 3 HB3 -0.31 0.00 0.03 -0.04 2.70 2.38 4gspA1 TYR 4 H 0.12 0.41 0.11 -0.55 8.29 8.38 4gspA1 TYR 4 HA 0.03 0.34 0.64 -0.75 4.56 4.82 4gspA1 TYR 4 HB2 0.15 -0.12 -0.05 -0.04 3.06 3.01 4gspA1 TYR 4 HB3 0.07 -0.00 -0.14 -0.04 2.98 2.87 4gspA1 TYR 4 HD2 0.01 0.02 -0.19 -0.04 7.15 6.96 4gspA1 TYR 4 HE2 -0.02 -0.04 -0.07 -0.04 6.85 6.68 4gspA1 THR 5 H 0.11 0.82 -0.06 -0.55 8.28 8.60 4gspA1 THR 5 HA 0.04 0.28 0.97 -0.75 4.39 4.92 4gspA1 THR 5 HB 0.03 -0.06 0.12 -0.04 4.32 4.37 4gspA1 THR 5 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.97 4gspA1 CYS 6 H 0.05 0.63 0.01 -0.55 8.50 8.64 4gspA1 CYS 6 HA 0.08 0.15 0.79 -0.75 4.58 4.84 4gspA1 CYS 6 HB2 0.19 -0.06 0.12 -0.04 2.97 3.18 4gspA1 CYS 6 HB3 0.11 -0.03 -0.04 -0.04 2.97 2.97 4gspA1 GLY 7 H 0.04 0.26 -0.05 -0.55 8.43 8.13 4gspA1 GLY 7 HA2 0.03 0.09 0.28 -0.51 4.01 3.89 4gspA1 GLY 7 HA3 0.03 -0.04 0.50 -0.51 4.01 4.00 4gspA1 SER 8 H 0.00 0.09 0.24 -0.55 8.46 8.25 4gspA1 SER 8 HA -0.02 0.20 0.64 -0.75 4.49 4.56 4gspA1 SER 8 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.92 4gspA1 SER 8 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 4gspA1 ASN 9 H -0.03 0.39 -0.01 -0.55 8.53 8.33 4gspA1 ASN 9 HA -0.18 0.10 0.64 -0.75 4.76 4.56 4gspA1 ASN 9 HB2 -0.05 0.07 0.15 -0.04 2.88 3.01 4gspA1 ASN 9 HB3 -0.50 0.02 -0.04 -0.04 2.79 2.23 4gspA1 ASN 9 HD21 0.04 -0.04 0.07 -0.04 7.03 7.06 4gspA1 ASN 9 HD22 0.10 0.01 0.07 -0.04 7.74 7.87 4gspA1 CYS 10 H -0.31 0.20 0.19 -0.55 8.50 8.03 4gspA1 CYS 10 HA -0.14 0.22 0.94 -0.75 4.58 4.84 4gspA1 CYS 10 HB2 -0.09 0.07 -0.02 -0.04 2.97 2.88 4gspA1 CYS 10 HB3 -0.12 -0.01 0.16 -0.04 2.97 2.96 4gspA1 TYR 11 H 0.05 0.74 0.33 -0.55 8.29 8.86 4gspA1 TYR 11 HA 0.04 0.20 1.06 -0.75 4.56 5.11 4gspA1 TYR 11 HB2 0.13 0.01 0.00 -0.04 3.06 3.16 4gspA1 TYR 11 HB3 0.06 -0.00 -0.03 -0.04 2.98 2.97 4gspA1 TYR 11 HD2 0.02 0.02 -0.17 -0.04 7.15 6.98 4gspA1 TYR 11 HE2 -0.01 0.05 -0.33 -0.04 6.85 6.52 4gspA1 SER 12 H 0.18 0.13 0.22 -0.55 8.46 8.44 4gspA1 SER 12 HA 0.09 0.17 0.88 -0.75 4.49 4.88 4gspA1 SER 12 HB2 0.05 0.03 0.21 -0.04 3.95 4.20 4gspA1 SER 12 HB3 0.06 0.18 0.11 -0.04 3.93 4.24 4gspA1 SER 13 H 0.07 0.26 0.20 -0.55 8.46 8.45 4gspA1 SER 13 HA 0.19 0.12 0.43 -0.75 4.49 4.47 4gspA1 SER 13 HB2 0.04 0.00 0.14 -0.04 3.95 4.09 4gspA1 SER 13 HB3 0.06 0.00 0.05 -0.04 3.93 4.00 4gspA1 SER 14 H 0.05 0.10 -0.11 -0.55 8.46 7.96 4gspA1 SER 14 HA 0.02 0.12 0.45 -0.75 4.49 4.33 4gspA1 SER 14 HB2 0.02 0.08 0.03 -0.04 3.95 4.04 4gspA1 SER 14 HB3 0.02 0.05 0.08 -0.04 3.93 4.05 4gspA1 ASP 15 H 0.08 0.04 -0.31 -0.55 8.40 7.66 4gspA1 ASP 15 HA 0.06 0.13 0.42 -0.75 4.63 4.48 4gspA1 ASP 15 HB2 0.16 0.13 0.17 -0.04 2.71 3.12 4gspA1 ASP 15 HB3 0.13 0.06 -0.02 -0.04 2.70 2.83 4gspA1 VAL 16 H 0.04 0.36 -0.20 -0.55 8.24 7.89 4gspA1 VAL 16 HA -0.12 0.04 0.42 -0.75 4.13 3.72 4gspA1 VAL 16 HB -0.01 0.10 0.13 -0.04 2.12 2.30 4gspA1 VAL 16 HG13 -0.19 -0.00 -0.13 -0.04 0.97 0.60 4gspA1 VAL 16 HG23 -0.25 0.03 -0.07 -0.04 0.95 0.61 4gspA1 SER 17 H -0.00 0.58 -0.05 -0.55 8.46 8.44 4gspA1 SER 17 HA -0.05 0.02 0.38 -0.75 4.49 4.09 4gspA1 SER 17 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 4gspA1 SER 17 HB3 -0.03 0.00 0.01 -0.04 3.93 3.87 4gspA1 THR 18 H 0.00 0.49 -0.24 -0.55 8.28 7.97 4gspA1 THR 18 HA -0.01 0.03 0.44 -0.75 4.39 4.09 4gspA1 THR 18 HB 0.03 0.10 0.16 -0.04 4.32 4.57 4gspA1 THR 18 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 4gspA1 ALA 19 H 0.02 0.45 -0.14 -0.55 8.40 8.19 4gspA1 ALA 19 HA 0.25 0.01 0.43 -0.75 4.34 4.27 4gspA1 ALA 19 HB3 0.12 0.03 0.12 -0.04 1.41 1.65 4gspA1 GLN 20 H -0.02 0.66 -0.09 -0.55 8.47 8.47 4gspA1 GLN 20 HA -0.16 -0.01 0.31 -0.75 4.36 3.75 4gspA1 GLN 20 HB2 -0.07 0.01 0.05 -0.04 2.15 2.10 4gspA1 GLN 20 HB3 -0.12 0.09 0.12 -0.04 2.02 2.06 4gspA1 GLN 20 HG2 -0.35 0.03 -0.24 -0.04 2.40 1.79 4gspA1 GLN 20 HG3 -0.22 -0.06 -0.10 -0.04 2.39 1.97 4gspA1 GLN 20 HE21 -0.10 -0.06 -0.31 -0.04 6.97 6.46 4gspA1 GLN 20 HE22 -0.21 -0.02 -0.33 -0.04 7.69 7.08 4gspA1 ALA 21 H -0.12 0.61 -0.17 -0.55 8.40 8.17 4gspA1 ALA 21 HA -0.18 -0.00 0.38 -0.75 4.34 3.79 4gspA1 ALA 21 HB3 -0.08 0.03 0.11 -0.04 1.41 1.43 4gspA1 ALA 22 H -0.15 0.42 -0.24 -0.55 8.40 7.87 4gspA1 ALA 22 HA -0.19 0.02 0.45 -0.75 4.34 3.86 4gspA1 ALA 22 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 4gspA1 GLY 23 H -0.91 0.51 -0.03 -0.55 8.43 7.46 4gspA1 GLY 23 HA2 -1.70 0.05 0.41 -0.51 4.01 2.26 4gspA1 GLY 23 HA3 -1.17 0.02 0.28 -0.51 4.01 2.63 4gspA1 TYR 24 H -0.59 0.64 -0.14 -0.55 8.29 7.65 4gspA1 TYR 24 HA -0.42 0.03 0.41 -0.75 4.56 3.82 4gspA1 TYR 24 HB2 -0.82 0.01 0.05 -0.04 3.06 2.26 4gspA1 TYR 24 HB3 -0.38 0.07 0.08 -0.04 2.98 2.71 4gspA1 TYR 24 HD2 -0.15 0.00 -0.09 -0.04 7.15 6.88 4gspA1 TYR 24 HE2 0.04 0.04 -0.06 -0.04 6.85 6.83 4gspA1 LYS 25 H -0.23 0.52 -0.16 -0.55 8.42 7.99 4gspA1 LYS 25 HA -0.18 -0.01 0.40 -0.75 4.32 3.78 4gspA1 LYS 25 HB2 -0.11 0.06 0.16 -0.04 1.87 1.94 4gspA1 LYS 25 HB3 -0.18 0.15 0.20 -0.04 1.79 1.92 4gspA1 LYS 25 HG2 -0.08 -0.03 -0.01 -0.04 1.46 1.30 4gspA1 LYS 25 HG3 -0.11 -0.00 -0.19 -0.04 1.46 1.12 4gspA1 LYS 25 HD2 -0.10 -0.02 0.06 -0.04 1.69 1.59 4gspA1 LYS 25 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.60 4gspA1 LYS 25 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.88 4gspA1 LYS 25 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 4gspA1 LEU 26 H -0.29 0.46 -0.19 -0.55 8.37 7.81 4gspA1 LEU 26 HA -0.12 -0.04 0.39 -0.75 4.35 3.83 4gspA1 LEU 26 HB2 -0.31 0.09 0.17 -0.04 1.64 1.55 4gspA1 LEU 26 HB3 -0.05 0.19 0.02 -0.04 1.64 1.76 4gspA1 LEU 26 HG -0.15 -0.05 0.01 -0.04 1.64 1.40 4gspA1 LEU 26 HD13 -0.15 0.01 -0.08 -0.04 0.93 0.66 4gspA1 LEU 26 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.69 4gspA1 HIS 27 H -0.15 0.38 -0.26 -0.55 8.41 7.83 4gspA1 HIS 27 HA -0.17 0.07 0.42 -0.75 4.63 4.20 4gspA1 HIS 27 HB2 -0.12 -0.01 0.07 -0.04 3.26 3.16 4gspA1 HIS 27 HB3 -0.35 0.11 0.20 -0.04 3.20 3.11 4gspA1 HIS 27 HD2 -0.38 0.03 -0.10 -0.04 6.97 6.47 4gspA1 HIS 27 HE1 -0.33 -0.05 -0.07 -0.04 7.75 7.26 4gspA1 GLU 28 H -0.41 0.61 -0.06 -0.55 8.60 8.19 4gspA1 GLU 28 HA -0.44 -0.00 0.42 -0.75 4.29 3.51 4gspA1 GLU 28 HB2 -0.29 0.00 0.17 -0.04 2.09 1.93 4gspA1 GLU 28 HB3 -0.21 0.00 -0.02 -0.04 1.99 1.72 4gspA1 GLU 28 HG2 -0.45 0.00 0.04 -0.04 2.34 1.89 4gspA1 GLU 28 HG3 -1.00 0.00 0.01 -0.04 2.34 1.31 4gspA1 ASP 29 H -0.19 0.44 -0.21 -0.55 8.40 7.89 4gspA1 ASP 29 HA -0.11 0.06 0.62 -0.75 4.63 4.45 4gspA1 ASP 29 HB2 -0.09 0.05 0.06 -0.04 2.71 2.69 4gspA1 ASP 29 HB3 -0.07 -0.07 0.08 -0.04 2.70 2.60 4gspA1 GLY 30 H -0.20 0.33 -0.49 -0.55 8.43 7.54 4gspA1 GLY 30 HA2 -0.11 0.04 0.31 -0.51 4.01 3.75 4gspA1 GLY 30 HA3 -0.08 -0.04 0.42 -0.51 4.01 3.80 4gspA1 GLU 31 H -0.05 0.57 0.06 -0.55 8.60 8.63 4gspA1 GLU 31 HA 0.02 0.12 0.85 -0.75 4.29 4.52 4gspA1 GLU 31 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 4gspA1 GLU 31 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 4gspA1 GLU 31 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.22 4gspA1 GLU 31 HG3 -0.03 0.16 -0.50 -0.04 2.34 1.92 4gspA1 THR 32 H 0.07 0.16 0.17 -0.55 8.28 8.13 4gspA1 THR 32 HA 0.19 0.37 0.82 -0.75 4.39 5.02 4gspA1 THR 32 HB 0.18 -0.09 -0.16 -0.04 4.32 4.22 4gspA1 THR 32 HG23 0.12 0.03 -0.40 -0.04 1.22 0.93 4gspA1 VAL 33 H 0.36 0.69 0.33 -0.55 8.24 9.07 4gspA1 VAL 33 HA 0.15 0.14 0.81 -0.75 4.13 4.48 4gspA1 VAL 33 HB 0.12 -0.06 -0.08 -0.04 2.12 2.05 4gspA1 VAL 33 HG13 0.18 0.02 -0.19 -0.04 0.97 0.94 4gspA1 VAL 33 HG23 0.60 0.04 -0.15 -0.04 0.95 1.39 4gspA1 GLY 34 H 0.11 0.16 0.08 -0.55 8.43 8.24 4gspA1 GLY 34 HA2 0.15 -0.08 0.45 -0.51 4.01 4.02 4gspA1 GLY 34 HA3 0.39 0.14 0.56 -0.51 4.01 4.58 4gspA1 SER 35 H 0.14 0.11 0.18 -0.55 8.46 8.34 4gspA1 SER 35 HA 0.07 0.16 0.46 -0.75 4.49 4.42 4gspA1 SER 35 HB2 0.05 0.00 0.09 -0.04 3.95 4.05 4gspA1 SER 35 HB3 0.07 0.00 0.13 -0.04 3.93 4.08 4gspA1 ASN 36 H 0.13 0.01 -0.28 -0.55 8.53 7.84 4gspA1 ASN 36 HA -0.02 0.22 0.78 -0.75 4.76 4.98 4gspA1 ASN 36 HB2 -0.00 -0.04 -0.02 -0.04 2.88 2.78 4gspA1 ASN 36 HB3 -0.16 0.06 0.07 -0.04 2.79 2.73 4gspA1 ASN 36 HD21 0.10 -0.00 -0.05 -0.04 7.03 7.04 4gspA1 ASN 36 HD22 0.20 0.00 -0.03 -0.04 7.74 7.88 4gspA1 SER 37 H 0.06 0.24 -0.59 -0.55 8.46 7.62 4gspA1 SER 37 HA 0.13 0.07 0.18 -0.75 4.49 4.12 4gspA1 SER 37 HB2 0.04 0.00 -0.24 -0.04 3.95 3.71 4gspA1 SER 37 HB3 0.10 0.00 -0.02 -0.04 3.93 3.96 4gspA1 TYR 38 H 0.34 0.50 0.19 -0.55 8.29 8.76 4gspA1 TYR 38 HA 0.14 0.11 0.67 -0.75 4.56 4.73 4gspA1 TYR 38 HB2 0.20 -0.02 0.10 -0.04 3.06 3.30 4gspA1 TYR 38 HB3 0.27 0.02 0.13 -0.04 2.98 3.36 4gspA1 TYR 38 HD2 -0.15 0.05 -0.04 -0.04 7.15 6.97 4gspA1 TYR 38 HE2 -0.10 -0.06 -0.09 -0.04 6.85 6.56 4gspA1 PRO 39 HA 0.48 0.14 0.55 -0.51 4.44 5.10 4gspA1 PRO 39 HB2 0.24 -0.03 -0.05 -0.04 2.28 2.40 4gspA1 PRO 39 HB3 0.49 -0.08 0.07 -0.04 2.02 2.45 4gspA1 PRO 39 HG2 0.17 0.02 0.01 -0.04 2.03 2.18 4gspA1 PRO 39 HG3 0.13 0.18 0.10 -0.04 2.03 2.40 4gspA1 PRO 39 HD2 0.17 0.30 0.39 -0.04 3.68 4.50 4gspA1 PRO 39 HD3 0.09 0.00 0.21 -0.04 3.65 3.91 4gspA1 HIS 40 H 0.01 0.30 0.35 -0.55 8.41 8.52 4gspA1 HIS 40 HA 0.22 0.15 0.60 -0.75 4.63 4.85 4gspA1 HIS 40 HB2 0.08 -0.15 0.23 -0.04 3.26 3.39 4gspA1 HIS 40 HB3 0.07 0.39 0.11 -0.04 3.20 3.72 4gspA1 HIS 40 HD2 0.11 0.23 -0.26 -0.04 6.97 7.01 4gspA1 HIS 40 HE1 -0.47 -0.08 -0.05 -0.04 7.75 7.11 4gspA1 LYS 41 H 0.27 0.14 0.17 -0.55 8.42 8.44 4gspA1 LYS 41 HA -0.13 0.23 0.61 -0.75 4.32 4.28 4gspA1 LYS 41 HB2 0.04 0.03 0.14 -0.04 1.87 2.05 4gspA1 LYS 41 HB3 0.04 -0.02 0.13 -0.04 1.79 1.90 4gspA1 LYS 41 HG2 -0.09 -0.11 -0.39 -0.04 1.46 0.82 4gspA1 LYS 41 HG3 -0.19 0.07 0.02 -0.04 1.46 1.32 4gspA1 LYS 41 HD2 -0.03 0.03 0.01 -0.04 1.69 1.65 4gspA1 LYS 41 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.53 4gspA1 LYS 41 HE2 -0.11 -0.03 -0.07 -0.04 2.99 2.74 4gspA1 LYS 41 HE3 -0.13 -0.01 -0.00 -0.04 2.99 2.81 4gspA1 TYR 42 H -0.04 0.73 0.21 -0.55 8.29 8.64 4gspA1 TYR 42 HA 0.01 0.12 0.82 -0.75 4.56 4.76 4gspA1 TYR 42 HB2 -0.07 0.05 -0.12 -0.04 3.06 2.89 4gspA1 TYR 42 HB3 -0.05 -0.02 -0.14 -0.04 2.98 2.73 4gspA1 TYR 42 HD2 0.00 0.09 -0.07 -0.04 7.15 7.13 4gspA1 TYR 42 HE2 0.18 0.06 -0.07 -0.04 6.85 6.99 4gspA1 ASN 43 H -0.49 0.20 0.05 -0.55 8.53 7.74 4gspA1 ASN 43 HA -0.30 0.17 0.47 -0.75 4.76 4.35 4gspA1 ASN 43 HB2 -1.39 -0.07 0.05 -0.04 2.88 1.43 4gspA1 ASN 43 HB3 -0.69 0.06 0.05 -0.04 2.79 2.17 4gspA1 ASN 43 HD21 -0.08 0.06 -0.03 -0.04 7.03 6.94 4gspA1 ASN 43 HD22 -0.31 -0.02 0.01 -0.04 7.74 7.38 4gspA1 ASN 44 H -1.55 0.04 -0.27 -0.55 8.53 6.20 4gspA1 ASN 44 HA -0.49 -0.05 0.27 -0.75 4.76 3.73 4gspA1 ASN 44 HB2 0.10 0.04 -0.16 -0.04 2.88 2.83 4gspA1 ASN 44 HB3 -0.02 0.25 0.12 -0.04 2.79 3.10 4gspA1 ASN 44 HD21 -0.17 0.42 0.05 -0.04 7.03 7.29 4gspA1 ASN 44 HD22 0.10 0.05 0.03 -0.04 7.74 7.89 4gspA1 TYR 45 H -0.42 0.05 -0.12 -0.55 8.29 7.24 4gspA1 TYR 45 HA -0.10 0.18 0.36 -0.75 4.56 4.24 4gspA1 TYR 45 HB2 -0.04 -0.06 0.03 -0.04 3.06 2.94 4gspA1 TYR 45 HB3 -0.05 0.07 -0.01 -0.04 2.98 2.94 4gspA1 TYR 45 HD2 -0.03 0.05 -0.02 -0.04 7.15 7.10 4gspA1 TYR 45 HE2 -0.02 0.04 -0.01 -0.04 6.85 6.81 4gspA1 GLU 46 H -0.09 -0.06 -0.26 -0.55 8.60 7.64 4gspA1 GLU 46 HA -0.15 0.11 0.37 -0.75 4.29 3.87 4gspA1 GLU 46 HB2 -0.73 -0.13 -0.04 -0.04 2.09 1.15 4gspA1 GLU 46 HB3 -1.06 0.07 -0.09 -0.04 1.99 0.88 4gspA1 GLU 46 HG2 0.02 0.19 0.03 -0.04 2.34 2.55 4gspA1 GLU 46 HG3 -0.04 0.07 0.07 -0.04 2.34 2.40 4gspA1 GLY 47 H -0.24 0.18 -0.49 -0.55 8.43 7.33 4gspA1 GLY 47 HA2 -0.13 0.12 0.26 -0.51 4.01 3.74 4gspA1 GLY 47 HA3 -0.14 0.10 0.42 -0.51 4.01 3.88 4gspA1 PHE 48 H -0.47 -0.09 -0.10 -0.55 8.34 7.13 4gspA1 PHE 48 HA -0.24 0.09 0.35 -0.75 4.62 4.08 4gspA1 PHE 48 HB2 -1.33 -0.05 -0.03 -0.04 3.15 1.70 4gspA1 PHE 48 HB3 -0.84 0.04 -0.10 -0.04 3.06 2.12 4gspA1 PHE 48 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.13 4gspA1 PHE 48 HE2 0.07 -0.01 -0.13 -0.04 7.38 7.27 4gspA1 PHE 48 HZ 0.13 0.07 -0.60 -0.04 7.32 6.88 4gspA1 ASP 49 H -0.05 0.12 0.07 -0.55 8.40 7.99 4gspA1 ASP 49 HA -0.06 0.21 0.76 -0.75 4.63 4.79 4gspA1 ASP 49 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 4gspA1 ASP 49 HB3 0.01 -0.04 0.22 -0.04 2.70 2.84 4gspA1 PHE 50 H -0.15 0.28 -0.15 -0.55 8.34 7.78 4gspA1 PHE 50 HA -0.01 0.08 0.50 -0.75 4.62 4.44 4gspA1 PHE 50 HB2 0.01 0.09 0.03 -0.04 3.15 3.24 4gspA1 PHE 50 HB3 -0.03 -0.08 0.05 -0.04 3.06 2.96 4gspA1 PHE 50 HD2 -0.53 0.09 -0.08 -0.04 7.28 6.72 4gspA1 PHE 50 HE2 -0.22 -0.04 -0.16 -0.04 7.38 6.93 4gspA1 PHE 50 HZ -0.16 -0.05 -0.19 -0.04 7.32 6.87 4gspA1 SER 51 H 0.18 0.15 0.20 -0.55 8.46 8.45 4gspA1 SER 51 HA 0.10 0.14 0.53 -0.75 4.49 4.51 4gspA1 SER 51 HB2 0.07 0.01 0.07 -0.04 3.95 4.06 4gspA1 SER 51 HB3 0.06 -0.02 0.11 -0.04 3.93 4.04 4gspA1 VAL 52 H 0.17 0.03 -0.18 -0.55 8.24 7.71 4gspA1 VAL 52 HA 0.09 0.20 0.92 -0.75 4.13 4.59 4gspA1 VAL 52 HB 0.08 -0.03 0.00 -0.04 2.12 2.13 4gspA1 VAL 52 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 4gspA1 VAL 52 HG23 0.12 0.01 -0.25 -0.04 0.95 0.79 4gspA1 SER 53 H 0.06 0.07 0.09 -0.55 8.46 8.14 4gspA1 SER 53 HA 0.06 0.09 0.43 -0.75 4.49 4.31 4gspA1 SER 53 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 4gspA1 SER 53 HB3 -0.03 0.13 0.07 -0.04 3.93 4.07 4gspA1 SER 54 H -0.17 0.07 0.13 -0.55 8.46 7.94 4gspA1 SER 54 HA -1.18 0.11 0.27 -0.75 4.49 2.93 4gspA1 SER 54 HB2 -0.50 -0.07 0.13 -0.04 3.95 3.47 4gspA1 SER 54 HB3 -0.62 0.04 0.06 -0.04 3.93 3.36 4gspA1 PRO 55 HA -0.44 0.03 0.40 -0.51 4.44 3.92 4gspA1 PRO 55 HB2 -0.45 0.09 0.01 -0.04 2.28 1.89 4gspA1 PRO 55 HB3 -0.18 0.03 0.11 -0.04 2.02 1.94 4gspA1 PRO 55 HG2 0.00 -0.03 0.05 -0.04 2.03 2.01 4gspA1 PRO 55 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 4gspA1 PRO 55 HD2 -0.03 0.09 0.38 -0.04 3.68 4.08 4gspA1 PRO 55 HD3 -0.07 0.09 0.20 -0.04 3.65 3.83 4gspA1 TYR 56 H -0.35 0.20 0.22 -0.55 8.29 7.81 4gspA1 TYR 56 HA -0.25 0.32 0.97 -0.75 4.56 4.86 4gspA1 TYR 56 HB2 0.01 0.16 0.12 -0.04 3.06 3.32 4gspA1 TYR 56 HB3 -0.07 -0.03 -0.00 -0.04 2.98 2.84 4gspA1 TYR 56 HD2 -0.02 0.07 -0.16 -0.04 7.15 7.00 4gspA1 TYR 56 HE2 0.09 0.06 -0.23 -0.04 6.85 6.72 4gspA1 TYR 57 H -0.28 0.65 0.36 -0.55 8.29 8.47 4gspA1 TYR 57 HA -0.12 0.18 0.89 -0.75 4.56 4.76 4gspA1 TYR 57 HB2 -1.39 -0.03 -0.04 -0.04 3.06 1.56 4gspA1 TYR 57 HB3 -0.40 0.06 -0.12 -0.04 2.98 2.47 4gspA1 TYR 57 HD2 -0.20 -0.00 -0.38 -0.04 7.15 6.53 4gspA1 TYR 57 HE2 -0.04 -0.03 -0.17 -0.04 6.85 6.57 4gspA1 GLU 58 H 0.02 0.66 0.28 -0.55 8.60 9.00 4gspA1 GLU 58 HA -0.18 0.30 1.15 -0.75 4.29 4.81 4gspA1 GLU 58 HB2 -0.20 -0.02 -0.02 -0.04 2.09 1.81 4gspA1 GLU 58 HB3 -0.18 -0.10 -0.04 -0.04 1.99 1.64 4gspA1 GLU 58 HG2 0.05 0.15 0.00 -0.04 2.34 2.50 4gspA1 GLU 58 HG3 -0.02 -0.02 -0.10 -0.04 2.34 2.16 4gspA1 TRP 59 H 0.04 0.50 0.33 -0.55 7.97 8.29 4gspA1 TRP 59 HA -0.09 0.13 0.76 -0.75 4.62 4.66 4gspA1 TRP 59 HB2 0.30 0.04 -0.13 -0.04 3.23 3.40 4gspA1 TRP 59 HB3 0.18 -0.03 0.04 -0.04 3.23 3.38 4gspA1 TRP 59 HD1 -0.02 -0.17 -0.26 -0.04 7.22 6.73 4gspA1 TRP 59 HE1 0.01 -0.10 0.12 -0.04 10.20 10.19 4gspA1 TRP 59 HE3 0.17 -0.03 0.02 -0.04 7.59 7.71 4gspA1 TRP 59 HZ2 0.11 0.02 -0.01 -0.04 7.44 7.52 4gspA1 TRP 59 HZ3 0.26 0.13 -0.34 -0.04 7.13 7.14 4gspA1 TRP 59 HH2 0.19 0.05 -0.11 -0.04 7.19 7.27 4gspA1 PRO 60 HA -0.52 0.23 0.66 -0.51 4.44 4.30 4gspA1 PRO 60 HB2 -1.07 -0.10 0.04 -0.04 2.28 1.11 4gspA1 PRO 60 HB3 -0.78 0.29 0.16 -0.04 2.02 1.65 4gspA1 PRO 60 HG2 -2.36 -0.02 0.05 -0.04 2.03 -0.34 4gspA1 PRO 60 HG3 -1.64 0.06 0.03 -0.04 2.03 0.44 4gspA1 PRO 60 HD2 -2.28 0.09 0.17 -0.04 3.68 1.62 4gspA1 PRO 60 HD3 -1.09 0.14 0.20 -0.04 3.65 2.85 4gspA1 ILE 61 H -0.31 0.50 0.15 -0.55 8.25 8.04 4gspA1 ILE 61 HA -0.18 0.14 0.80 -0.75 4.18 4.18 4gspA1 ILE 61 HB -0.25 0.03 -0.07 -0.04 1.89 1.55 4gspA1 ILE 61 HG12 -0.64 -0.01 -0.26 -0.04 1.49 0.54 4gspA1 ILE 61 HG13 -0.20 0.05 0.01 -0.04 1.21 1.04 4gspA1 ILE 61 HG23 -0.47 -0.02 -0.23 -0.04 0.93 0.17 4gspA1 ILE 61 HD13 -0.52 -0.03 -0.21 -0.04 0.88 0.08 4gspA1 LEU 62 H -0.04 0.28 0.08 -0.55 8.37 8.14 4gspA1 LEU 62 HA 0.03 0.17 0.98 -0.75 4.35 4.77 4gspA1 LEU 62 HB2 0.04 0.13 0.06 -0.04 1.64 1.83 4gspA1 LEU 62 HB3 0.04 -0.12 0.01 -0.04 1.64 1.53 4gspA1 LEU 62 HG -0.03 0.01 -0.20 -0.04 1.64 1.38 4gspA1 LEU 62 HD13 0.07 0.00 -0.25 -0.04 0.93 0.72 4gspA1 LEU 62 HD23 -0.03 0.03 -0.22 -0.04 0.89 0.64 4gspA1 SER 63 H 0.11 0.18 0.16 -0.55 8.46 8.37 4gspA1 SER 63 HA 0.16 0.12 0.34 -0.75 4.49 4.35 4gspA1 SER 63 HB2 -0.04 0.06 0.11 -0.04 3.95 4.04 4gspA1 SER 63 HB3 0.03 -0.02 0.12 -0.04 3.93 4.03 4gspA1 SER 64 H 0.06 -0.00 -0.38 -0.55 8.46 7.59 4gspA1 SER 64 HA 0.03 0.14 0.43 -0.75 4.49 4.33 4gspA1 SER 64 HB2 0.03 0.07 0.07 -0.04 3.95 4.07 4gspA1 SER 64 HB3 0.03 -0.00 0.05 -0.04 3.93 3.97 4gspA1 GLY 65 H 0.09 0.42 -0.37 -0.55 8.43 8.02 4gspA1 GLY 65 HA2 0.09 0.01 0.29 -0.51 4.01 3.88 4gspA1 GLY 65 HA3 0.05 0.15 0.64 -0.51 4.01 4.34 4gspA1 ASP 66 H 0.05 -0.09 -0.42 -0.55 8.40 7.39 4gspA1 ASP 66 HA 0.04 0.14 0.54 -0.75 4.63 4.60 4gspA1 ASP 66 HB2 0.03 -0.11 -0.08 -0.04 2.71 2.51 4gspA1 ASP 66 HB3 0.03 0.14 -0.05 -0.04 2.70 2.78 4gspA1 VAL 67 H 0.07 0.14 0.11 -0.55 8.24 8.01 4gspA1 VAL 67 HA 0.16 0.07 0.63 -0.75 4.13 4.23 4gspA1 VAL 67 HB 0.11 -0.02 0.08 -0.04 2.12 2.26 4gspA1 VAL 67 HG13 0.35 0.06 -0.06 -0.04 0.97 1.28 4gspA1 VAL 67 HG23 0.10 0.00 -0.04 -0.04 0.95 0.98 4gspA1 TYR 68 H 0.17 0.17 0.11 -0.55 8.29 8.19 4gspA1 TYR 68 HA -0.11 -0.00 0.34 -0.75 4.56 4.03 4gspA1 TYR 68 HB2 -0.57 0.05 0.04 -0.04 3.06 2.54 4gspA1 TYR 68 HB3 -1.06 0.05 0.09 -0.04 2.98 2.01 4gspA1 TYR 68 HD2 -0.51 0.06 -0.13 -0.04 7.15 6.53 4gspA1 TYR 68 HE2 -0.00 0.16 -0.49 -0.04 6.85 6.48 4gspA1 SER 69 H -0.62 0.11 0.17 -0.55 8.46 7.57 4gspA1 SER 69 HA -0.11 0.19 0.70 -0.75 4.49 4.52 4gspA1 SER 69 HB2 -0.06 -0.03 0.16 -0.04 3.95 3.98 4gspA1 SER 69 HB3 -0.02 0.10 -0.16 -0.04 3.93 3.81 4gspA1 GLY 70 H -1.80 0.07 0.04 -0.55 8.43 6.19 4gspA1 GLY 70 HA2 -0.22 -0.07 0.32 -0.51 4.01 3.52 4gspA1 GLY 70 HA3 -0.17 0.23 0.90 -0.51 4.01 4.46 4gspA1 GLY 71 H 0.06 -0.00 0.18 -0.55 8.43 8.12 4gspA1 GLY 71 HA2 0.06 0.02 0.35 -0.51 4.01 3.93 4gspA1 GLY 71 HA3 0.03 0.16 0.61 -0.51 4.01 4.30 4gspA1 SER 72 H 0.07 0.10 0.15 -0.55 8.46 8.24 4gspA1 SER 72 HA 0.10 0.11 0.45 -0.75 4.49 4.39 4gspA1 SER 72 HB2 0.05 0.02 0.16 -0.04 3.95 4.14 4gspA1 SER 72 HB3 0.05 0.01 0.16 -0.04 3.93 4.11 4gspA1 PRO 73 HA -0.27 0.09 0.56 -0.51 4.44 4.31 4gspA1 PRO 73 HB2 -0.59 0.05 0.04 -0.04 2.28 1.74 4gspA1 PRO 73 HB3 -0.78 -0.00 0.06 -0.04 2.02 1.26 4gspA1 PRO 73 HG2 -0.02 0.21 0.01 -0.04 2.03 2.19 4gspA1 PRO 73 HG3 0.09 0.02 0.03 -0.04 2.03 2.13 4gspA1 PRO 73 HD2 0.06 0.02 0.24 -0.04 3.68 3.96 4gspA1 PRO 73 HD3 0.13 0.21 0.22 -0.04 3.65 4.17 4gspA1 GLY 74 H 0.00 -0.01 -0.23 -0.55 8.43 7.64 4gspA1 GLY 74 HA2 0.02 0.00 0.30 -0.51 4.01 3.82 4gspA1 GLY 74 HA3 -0.01 0.05 0.52 -0.51 4.01 4.05 4gspA1 ALA 75 H 0.04 0.06 0.23 -0.55 8.40 8.18 4gspA1 ALA 75 HA 0.19 0.30 0.83 -0.75 4.34 4.91 4gspA1 ALA 75 HB3 0.10 -0.05 0.11 -0.04 1.41 1.54 4gspA1 ASP 76 H 0.00 0.11 0.12 -0.55 8.40 8.08 4gspA1 ASP 76 HA -0.01 0.27 1.08 -0.75 4.63 5.21 4gspA1 ASP 76 HB2 -0.03 0.20 0.13 -0.04 2.71 2.97 4gspA1 ASP 76 HB3 -0.05 0.04 0.04 -0.04 2.70 2.69 4gspA1 ARG 77 H -0.18 0.69 0.41 -0.55 8.46 8.83 4gspA1 ARG 77 HA -0.27 0.15 0.95 -0.75 4.34 4.42 4gspA1 ARG 77 HB2 -0.44 -0.09 -0.11 -0.04 1.90 1.22 4gspA1 ARG 77 HB3 -0.29 -0.00 -0.08 -0.04 1.80 1.39 4gspA1 ARG 77 HG2 -0.07 -0.04 -0.60 -0.04 1.67 0.92 4gspA1 ARG 77 HG3 -0.20 -0.02 -0.24 -0.04 1.67 1.18 4gspA1 ARG 77 HD2 -0.25 -0.06 -0.31 -0.04 3.22 2.56 4gspA1 ARG 77 HD3 -0.34 0.14 -0.25 -0.04 3.22 2.73 4gspA1 VAL 78 H -0.12 0.84 0.37 -0.55 8.24 8.77 4gspA1 VAL 78 HA -0.23 0.14 1.01 -0.75 4.13 4.29 4gspA1 VAL 78 HB -0.04 0.00 0.05 -0.04 2.12 2.08 4gspA1 VAL 78 HG13 -0.18 -0.01 -0.05 -0.04 0.97 0.68 4gspA1 VAL 78 HG23 0.27 0.06 -0.06 -0.04 0.95 1.18 4gspA1 VAL 79 H -0.27 0.65 0.35 -0.55 8.24 8.42 4gspA1 VAL 79 HA -0.28 0.44 1.12 -0.75 4.13 4.66 4gspA1 VAL 79 HB -0.61 -0.09 0.10 -0.04 2.12 1.48 4gspA1 VAL 79 HG13 -0.40 0.00 -0.14 -0.04 0.97 0.39 4gspA1 VAL 79 HG23 -0.67 -0.01 -0.23 -0.04 0.95 -0.00 4gspA1 PHE 80 H -0.52 0.57 0.32 -0.55 8.34 8.15 4gspA1 PHE 80 HA -0.08 0.17 0.98 -0.75 4.62 4.95 4gspA1 PHE 80 HB2 -0.03 -0.03 -0.03 -0.04 3.15 3.02 4gspA1 PHE 80 HB3 -0.06 -0.07 -0.16 -0.04 3.06 2.73 4gspA1 PHE 80 HD2 0.08 0.07 -0.23 -0.04 7.28 7.16 4gspA1 PHE 80 HE2 -0.06 0.01 -0.19 -0.04 7.38 7.10 4gspA1 PHE 80 HZ -0.10 0.13 -0.34 -0.04 7.32 6.97 4gspA1 ASN 81 H 0.21 0.20 0.20 -0.55 8.53 8.60 4gspA1 ASN 81 HA 0.14 0.36 1.15 -0.75 4.76 5.66 4gspA1 ASN 81 HB2 0.01 0.16 0.21 -0.04 2.88 3.23 4gspA1 ASN 81 HB3 0.15 0.01 -0.04 -0.04 2.79 2.86 4gspA1 ASN 81 HD21 0.05 -0.09 -0.02 -0.04 7.03 6.93 4gspA1 ASN 81 HD22 0.06 0.46 -0.01 -0.04 7.74 8.20 4gspA1 GLU 82 H 0.14 0.35 0.12 -0.55 8.60 8.66 4gspA1 GLU 82 HA 0.35 0.11 0.34 -0.75 4.29 4.34 4gspA1 GLU 82 HB2 0.15 0.07 0.12 -0.04 2.09 2.39 4gspA1 GLU 82 HB3 0.13 -0.01 -0.00 -0.04 1.99 2.07 4gspA1 GLU 82 HG2 0.14 0.00 0.02 -0.04 2.34 2.46 4gspA1 GLU 82 HG3 0.19 0.01 0.02 -0.04 2.34 2.52 4gspA1 ASN 83 H 0.11 0.04 -0.30 -0.55 8.53 7.83 4gspA1 ASN 83 HA 0.07 0.22 0.61 -0.75 4.76 4.92 4gspA1 ASN 83 HB2 0.02 -0.06 -0.03 -0.04 2.88 2.77 4gspA1 ASN 83 HB3 -0.00 0.04 0.10 -0.04 2.79 2.88 4gspA1 ASN 83 HD21 0.03 0.03 -0.03 -0.04 7.03 7.03 4gspA1 ASN 83 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.69 4gspA1 ASN 84 H 0.05 0.51 -0.47 -0.55 8.53 8.07 4gspA1 ASN 84 HA -0.37 0.06 0.23 -0.75 4.76 3.93 4gspA1 ASN 84 HB2 -1.82 0.04 -0.21 -0.04 2.88 0.85 4gspA1 ASN 84 HB3 -0.51 0.16 0.14 -0.04 2.79 2.54 4gspA1 ASN 84 HD21 -0.33 -0.04 -0.02 -0.04 7.03 6.60 4gspA1 ASN 84 HD22 -0.44 0.03 -0.00 -0.04 7.74 7.29 4gspA1 GLN 85 H 0.01 -0.03 -0.18 -0.55 8.47 7.72 4gspA1 GLN 85 HA -0.05 0.19 0.77 -0.75 4.36 4.52 4gspA1 GLN 85 HB2 0.03 -0.09 -0.02 -0.04 2.15 2.03 4gspA1 GLN 85 HB3 0.00 0.09 -0.07 -0.04 2.02 2.00 4gspA1 GLN 85 HG2 -0.02 0.08 -0.09 -0.04 2.40 2.33 4gspA1 GLN 85 HG3 -0.02 -0.01 -0.30 -0.04 2.39 2.03 4gspA1 GLN 85 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 4gspA1 GLN 85 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 4gspA1 LEU 86 H -0.04 0.16 0.08 -0.55 8.37 8.04 4gspA1 LEU 86 HA -0.03 0.09 0.57 -0.75 4.35 4.23 4gspA1 LEU 86 HB2 -0.05 0.02 0.05 -0.04 1.64 1.61 4gspA1 LEU 86 HB3 -0.03 0.00 0.12 -0.04 1.64 1.68 4gspA1 LEU 86 HG -0.11 0.01 -0.37 -0.04 1.64 1.12 4gspA1 LEU 86 HD13 -0.15 0.04 -0.01 -0.04 0.93 0.77 4gspA1 LEU 86 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.69 4gspA1 ALA 87 H -0.20 0.75 0.49 -0.55 8.40 8.90 4gspA1 ALA 87 HA -0.24 0.04 0.68 -0.75 4.34 4.07 4gspA1 ALA 87 HB3 -0.92 -0.00 -0.06 -0.04 1.41 0.38 4gspA1 GLY 88 H -0.36 0.34 0.30 -0.55 8.43 8.16 4gspA1 GLY 88 HA2 -0.16 0.07 0.26 -0.51 4.01 3.67 4gspA1 GLY 88 HA3 -0.19 0.12 0.50 -0.51 4.01 3.93 4gspA1 VAL 89 H -0.20 0.29 0.20 -0.55 8.24 7.97 4gspA1 VAL 89 HA -0.32 0.27 1.09 -0.75 4.13 4.42 4gspA1 VAL 89 HB -0.32 0.00 0.13 -0.04 2.12 1.88 4gspA1 VAL 89 HG13 -0.26 0.01 -0.08 -0.04 0.97 0.60 4gspA1 VAL 89 HG23 -0.86 -0.01 -0.12 -0.04 0.95 -0.09 4gspA1 ILE 90 H -0.29 0.60 0.31 -0.55 8.25 8.32 4gspA1 ILE 90 HA -0.15 0.14 1.09 -0.75 4.18 4.51 4gspA1 ILE 90 HB -0.17 0.05 -0.02 -0.04 1.89 1.72 4gspA1 ILE 90 HG12 -0.56 0.01 -0.12 -0.04 1.49 0.78 4gspA1 ILE 90 HG13 -0.70 0.01 -0.24 -0.04 1.21 0.25 4gspA1 ILE 90 HG23 -0.43 -0.03 -0.34 -0.04 0.93 0.09 4gspA1 ILE 90 HD13 -1.29 -0.01 -0.18 -0.04 0.88 -0.64 4gspA1 THR 91 H 0.11 0.70 0.36 -0.55 8.28 8.90 4gspA1 THR 91 HA 0.12 0.33 1.01 -0.75 4.39 5.09 4gspA1 THR 91 HB 0.07 -0.01 -0.23 -0.04 4.32 4.10 4gspA1 THR 91 HG23 0.08 0.04 -0.15 -0.04 1.22 1.15 4gspA1 HIS 92 H 0.12 0.49 0.30 -0.55 8.41 8.78 4gspA1 HIS 92 HA -0.10 0.36 0.66 -0.75 4.63 4.80 4gspA1 HIS 92 HB2 -0.02 -0.13 0.16 -0.04 3.26 3.24 4gspA1 HIS 92 HB3 -0.08 0.03 0.04 -0.04 3.20 3.15 4gspA1 HIS 92 HD2 -0.01 0.01 0.04 -0.04 6.97 6.96 4gspA1 HIS 92 HE1 -0.75 0.21 -0.07 -0.04 7.75 7.11 4gspA1 THR 93 H 0.12 -0.04 -0.11 -0.55 8.28 7.70 4gspA1 THR 93 HA 0.06 0.04 0.47 -0.75 4.39 4.21 4gspA1 THR 93 HB 0.07 -0.02 -0.05 -0.04 4.32 4.28 4gspA1 THR 93 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.13 4gspA1 GLY 94 H 0.04 0.14 0.18 -0.55 8.43 8.24 4gspA1 GLY 94 HA2 0.04 -0.02 0.29 -0.51 4.01 3.81 4gspA1 GLY 94 HA3 0.05 0.09 0.49 -0.51 4.01 4.13 4gspA1 ALA 95 H 0.06 0.45 -0.17 -0.55 8.40 8.19 4gspA1 ALA 95 HA 0.06 0.09 0.73 -0.75 4.34 4.46 4gspA1 ALA 95 HB3 0.10 0.04 -0.37 -0.04 1.41 1.14 4gspA1 SER 96 H 0.03 0.10 0.05 -0.55 8.46 8.09 4gspA1 SER 96 HA 0.00 0.05 0.43 -0.75 4.49 4.22 4gspA1 SER 96 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 4gspA1 SER 96 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 4gspA1 GLY 97 H -0.02 0.09 0.17 -0.55 8.43 8.12 4gspA1 GLY 97 HA2 -0.05 0.03 0.37 -0.51 4.01 3.85 4gspA1 GLY 97 HA3 -0.04 -0.05 0.39 -0.51 4.01 3.80 4gspA1 ASN 98 H -0.05 0.07 0.17 -0.55 8.53 8.17 4gspA1 ASN 98 HA -0.35 0.25 0.90 -0.75 4.76 4.80 4gspA1 ASN 98 HB2 -0.04 -0.05 0.09 -0.04 2.88 2.84 4gspA1 ASN 98 HB3 -0.05 -0.00 0.18 -0.04 2.79 2.89 4gspA1 ASN 98 HD21 -0.07 -0.00 -0.04 -0.04 7.03 6.88 4gspA1 ASN 98 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.63 4gspA1 ASN 99 H -0.01 0.54 -0.11 -0.55 8.53 8.40 4gspA1 ASN 99 HA 0.07 0.00 0.54 -0.75 4.76 4.61 4gspA1 ASN 99 HB2 0.04 0.09 -0.00 -0.04 2.88 2.97 4gspA1 ASN 99 HB3 0.09 -0.00 0.10 -0.04 2.79 2.93 4gspA1 ASN 99 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.91 4gspA1 ASN 99 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 4gspA1 PHE 100 H 0.28 0.09 0.15 -0.55 8.34 8.31 4gspA1 PHE 100 HA 0.12 0.39 0.85 -0.75 4.62 5.23 4gspA1 PHE 100 HB2 0.34 -0.14 -0.04 -0.04 3.15 3.27 4gspA1 PHE 100 HB3 0.21 -0.01 -0.08 -0.04 3.06 3.14 4gspA1 PHE 100 HD2 0.05 -0.09 -0.28 -0.04 7.28 6.91 4gspA1 PHE 100 HE2 -0.15 0.01 -0.15 -0.04 7.38 7.05 4gspA1 PHE 100 HZ -0.07 0.01 -0.14 -0.04 7.32 7.08 4gspA1 VAL 101 H 0.30 0.62 0.32 -0.55 8.24 8.93 4gspA1 VAL 101 HA 0.40 0.10 0.68 -0.75 4.13 4.56 4gspA1 VAL 101 HB 0.13 0.01 0.08 -0.04 2.12 2.29 4gspA1 VAL 101 HG13 0.14 0.01 -0.19 -0.04 0.97 0.89 4gspA1 VAL 101 HG23 0.11 0.01 -0.19 -0.04 0.95 0.84 4gspA1 GLU 102 H 0.03 0.13 0.12 -0.55 8.60 8.33 4gspA1 GLU 102 HA -0.24 0.07 0.79 -0.75 4.29 4.15 4gspA1 GLU 102 HB2 -0.11 -0.03 0.10 -0.04 2.09 2.01 4gspA1 GLU 102 HB3 -0.12 0.19 0.04 -0.04 1.99 2.06 4gspA1 GLU 102 HG2 -0.65 0.00 -0.02 -0.04 2.34 1.64 4gspA1 GLU 102 HG3 -1.16 -0.07 -0.03 -0.04 2.34 1.04 4gspA1 CYS 103 H -0.06 0.59 0.37 -0.55 8.50 8.85 4gspA1 CYS 103 HA 0.05 0.10 0.65 -0.75 4.58 4.63 4gspA1 CYS 103 HB2 0.08 -0.01 0.01 -0.04 2.97 3.01 4gspA1 CYS 103 HB3 0.14 -0.02 -0.40 -0.04 2.97 2.65 4gspA1 THR 104 H 0.05 0.33 0.20 -0.55 8.28 8.32 4gspA1 THR 104 HA 0.03 0.21 0.52 -0.75 4.39 4.40 4gspA1 THR 104 HB 0.01 0.02 0.08 -0.04 4.32 4.39 4gspA1 THR 104 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22