============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 9 0.900 87.342 1.625 31.004 -99.200 -91.000 PHE 45 1.000 87.997 -3.934 40.254 -99.200 -91.000 HIS 64 0.900 66.447 -12.727 12.798 -99.200 -91.000 TRP 74 1.040 76.743 -9.947 28.311 -99.200 -91.000 TRP6 74 1.020 76.883 -11.649 26.675 -99.200 -91.000 TYR 78 0.840 76.180 3.448 35.349 -99.200 -91.000 PHE 89 1.000 94.141 -1.401 37.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gycR1 LEU 7 HA -0.00 -0.10 0.12 -0.75 4.35 3.61 2gycR1 LEU 7 HB2 -0.01 0.02 -0.08 -0.04 1.64 1.53 2gycR1 LEU 7 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2gycR1 LEU 7 HG -0.01 -0.06 -0.03 -0.04 1.64 1.49 2gycR1 LEU 7 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.85 2gycR1 LEU 7 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2gycR1 LEU 8 H -0.04 0.08 0.09 -0.55 8.37 7.96 2gycR1 LEU 8 HA -0.00 -0.04 0.36 -0.75 4.35 3.91 2gycR1 LEU 8 HB2 -0.04 -0.02 0.18 -0.04 1.64 1.72 2gycR1 LEU 8 HB3 -0.03 0.03 0.05 -0.04 1.64 1.65 2gycR1 LEU 8 HG -0.11 -0.05 0.11 -0.04 1.64 1.55 2gycR1 LEU 8 HD13 -0.09 0.00 0.02 -0.04 0.93 0.82 2gycR1 LEU 8 HD23 -0.08 0.06 0.05 -0.04 0.89 0.88 2gycR1 LYS 9 H -0.00 -0.15 0.38 -0.55 8.42 8.09 2gycR1 LYS 9 HA -0.02 0.13 0.84 -0.75 4.32 4.52 2gycR1 LYS 9 HB2 -0.00 0.13 0.15 -0.04 1.87 2.10 2gycR1 LYS 9 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.70 2gycR1 LYS 9 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.38 2gycR1 LYS 9 HG3 -0.01 0.10 -0.37 -0.04 1.46 1.14 2gycR1 LYS 9 HD2 -0.00 0.10 0.00 -0.04 1.69 1.74 2gycR1 LYS 9 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 2gycR1 LYS 9 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2gycR1 LYS 9 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2gycR1 VAL 10 H 0.00 -0.02 0.13 -0.55 8.24 7.80 2gycR1 VAL 10 HA -0.04 0.15 0.91 -0.75 4.13 4.40 2gycR1 VAL 10 HB 0.01 -0.03 0.17 -0.04 2.12 2.22 2gycR1 VAL 10 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2gycR1 VAL 10 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 2gycR1 LEU 11 H -0.05 0.27 -0.00 -0.55 8.37 8.04 2gycR1 LEU 11 HA 0.00 0.01 0.70 -0.75 4.35 4.31 2gycR1 LEU 11 HB2 0.05 0.21 0.04 -0.04 1.64 1.89 2gycR1 LEU 11 HB3 0.04 0.18 0.22 -0.04 1.64 2.04 2gycR1 LEU 11 HG 0.02 -0.28 -0.32 -0.04 1.64 1.02 2gycR1 LEU 11 HD13 0.03 0.02 -0.12 -0.04 0.93 0.82 2gycR1 LEU 11 HD23 0.14 0.01 -0.13 -0.04 0.89 0.87 2gycR1 ARG 12 H 0.00 0.54 -0.43 -0.55 8.46 8.02 2gycR1 ARG 12 HA -0.05 0.18 0.76 -0.75 4.34 4.48 2gycR1 ARG 12 HB2 0.03 -0.00 0.01 -0.04 1.90 1.90 2gycR1 ARG 12 HB3 -0.02 -0.08 0.13 -0.04 1.80 1.79 2gycR1 ARG 12 HG2 -0.17 -0.09 -0.41 -0.04 1.67 0.97 2gycR1 ARG 12 HG3 -0.29 0.01 -0.14 -0.04 1.67 1.21 2gycR1 ARG 12 HD2 -0.19 0.14 -0.23 -0.04 3.22 2.90 2gycR1 ARG 12 HD3 -0.45 -0.03 -0.18 -0.04 3.22 2.52 2gycR1 ALA 13 H 0.03 0.03 0.08 -0.55 8.40 8.00 2gycR1 ALA 13 HA 0.03 0.11 0.40 -0.75 4.34 4.13 2gycR1 ALA 13 HB3 0.03 0.00 0.08 -0.04 1.41 1.49 2gycR1 PRO 14 HA 0.12 0.12 0.53 -0.51 4.44 4.70 2gycR1 PRO 14 HB2 0.29 -0.04 0.13 -0.04 2.28 2.62 2gycR1 PRO 14 HB3 0.24 0.08 0.13 -0.04 2.02 2.42 2gycR1 PRO 14 HG2 0.12 0.00 0.11 -0.04 2.03 2.22 2gycR1 PRO 14 HG3 0.13 0.09 0.13 -0.04 2.03 2.34 2gycR1 PRO 14 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 2gycR1 PRO 14 HD3 0.05 0.12 0.23 -0.04 3.65 4.01 2gycR1 HIS 15 H -0.03 0.22 -0.01 -0.55 8.41 8.04 2gycR1 HIS 15 HA -0.02 0.02 0.23 -0.75 4.63 4.11 2gycR1 HIS 15 HB2 -0.03 -0.24 0.13 -0.04 3.26 3.08 2gycR1 HIS 15 HB3 -0.05 0.32 0.00 -0.04 3.20 3.43 2gycR1 HIS 15 HD2 -0.01 0.10 -0.15 -0.04 6.97 6.87 2gycR1 HIS 15 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.64 2gycR1 VAL 16 H 0.10 0.09 0.06 -0.55 8.24 7.94 2gycR1 VAL 16 HA -0.10 0.23 0.82 -0.75 4.13 4.33 2gycR1 VAL 16 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 2gycR1 VAL 16 HG13 -0.01 -0.19 0.08 -0.04 0.97 0.81 2gycR1 VAL 16 HG23 0.01 0.03 -0.22 -0.04 0.95 0.73 2gycR1 SER 17 H -0.00 0.11 0.04 -0.55 8.46 8.05 2gycR1 SER 17 HA 0.02 0.20 0.44 -0.75 4.49 4.39 2gycR1 SER 17 HB2 0.01 0.05 0.14 -0.04 3.95 4.10 2gycR1 SER 17 HB3 0.01 -0.08 0.22 -0.04 3.93 4.04 2gycR1 GLU 18 H 0.02 0.17 0.10 -0.55 8.60 8.35 2gycR1 GLU 18 HA 0.03 -0.03 0.42 -0.75 4.29 3.95 2gycR1 GLU 18 HB2 0.02 0.01 0.21 -0.04 2.09 2.28 2gycR1 GLU 18 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 2gycR1 GLU 18 HG2 0.02 -0.03 0.10 -0.04 2.34 2.38 2gycR1 GLU 18 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 2gycR1 LYS 19 H 0.03 -0.19 0.27 -0.55 8.42 7.97 2gycR1 LYS 19 HA 0.03 0.09 0.38 -0.75 4.32 4.07 2gycR1 LYS 19 HB2 0.03 0.32 0.25 -0.04 1.87 2.43 2gycR1 LYS 19 HB3 0.03 -0.14 -0.21 -0.04 1.79 1.43 2gycR1 LYS 19 HG2 0.04 0.01 -0.25 -0.04 1.46 1.23 2gycR1 LYS 19 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 2gycR1 LYS 19 HD2 0.04 0.02 -0.06 -0.04 1.69 1.65 2gycR1 LYS 19 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2gycR1 LYS 19 HE2 0.03 0.02 -0.08 -0.04 2.99 2.91 2gycR1 LYS 19 HE3 0.03 -0.08 -0.14 -0.04 2.99 2.76 2gycR1 ALA 20 H 0.05 0.36 0.05 -0.55 8.40 8.31 2gycR1 ALA 20 HA -0.01 0.19 0.71 -0.75 4.34 4.47 2gycR1 ALA 20 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 2gycR1 SER 21 H 0.05 -0.27 0.01 -0.55 8.46 7.70 2gycR1 SER 21 HA 0.03 0.31 0.75 -0.75 4.49 4.82 2gycR1 SER 21 HB2 0.06 0.04 -0.03 -0.04 3.95 3.98 2gycR1 SER 21 HB3 0.11 0.20 -0.01 -0.04 3.93 4.19 2gycR1 THR 22 H 0.02 -0.16 -0.10 -0.55 8.28 7.49 2gycR1 THR 22 HA 0.01 0.05 0.35 -0.75 4.39 4.04 2gycR1 THR 22 HB 0.02 -0.08 0.07 -0.04 4.32 4.29 2gycR1 THR 22 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2gycR1 ALA 23 H -0.01 -0.02 -0.75 -0.55 8.40 7.07 2gycR1 ALA 23 HA -0.01 0.09 0.62 -0.75 4.34 4.28 2gycR1 ALA 23 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.26 2gycR1 MET 24 H -0.05 0.22 0.10 -0.55 8.47 8.19 2gycR1 MET 24 HA -0.09 0.18 0.46 -0.75 4.52 4.32 2gycR1 MET 24 HB2 -0.14 0.18 0.13 -0.04 2.15 2.28 2gycR1 MET 24 HB3 -0.16 0.05 0.16 -0.04 2.03 2.04 2gycR1 MET 24 HG2 -0.16 0.40 0.27 -0.04 2.63 3.10 2gycR1 MET 24 HG3 -0.16 -0.15 -0.47 -0.04 2.56 1.74 2gycR1 MET 24 HE3 -0.64 0.00 0.02 -0.04 2.10 1.43 2gycR1 GLU 25 H -0.04 0.17 -1.32 -0.55 8.60 6.86 2gycR1 GLU 25 HA -0.02 0.03 0.26 -0.75 4.29 3.81 2gycR1 GLU 25 HB2 -0.01 -0.05 -0.00 -0.04 2.09 1.99 2gycR1 GLU 25 HB3 -0.01 0.19 0.00 -0.04 1.99 2.14 2gycR1 GLU 25 HG2 -0.01 0.25 0.05 -0.04 2.34 2.59 2gycR1 GLU 25 HG3 -0.01 -1.08 0.19 -0.04 2.34 1.40 2gycR1 LYS 26 H -0.01 -0.11 0.05 -0.55 8.42 7.78 2gycR1 LYS 26 HA -0.01 0.24 0.81 -0.75 4.32 4.60 2gycR1 LYS 26 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 2gycR1 LYS 26 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 2gycR1 LYS 26 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.37 2gycR1 LYS 26 HG3 -0.00 0.09 -0.06 -0.04 1.46 1.45 2gycR1 LYS 26 HD2 -0.01 -0.27 -0.69 -0.04 1.69 0.69 2gycR1 LYS 26 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 2gycR1 LYS 26 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2gycR1 LYS 26 HE3 0.00 0.04 -0.07 -0.04 2.99 2.91 2gycR1 SER 27 H -0.01 -0.11 0.05 -0.55 8.46 7.85 2gycR1 SER 27 HA -0.01 0.09 0.55 -0.75 4.49 4.37 2gycR1 SER 27 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 2gycR1 SER 27 HB3 -0.01 0.08 -0.04 -0.04 3.93 3.93 2gycR1 ASN 28 H -0.02 0.16 0.17 -0.55 8.53 8.30 2gycR1 ASN 28 HA -0.04 0.13 0.31 -0.75 4.76 4.41 2gycR1 ASN 28 HB2 -0.02 0.04 0.25 -0.04 2.88 3.11 2gycR1 ASN 28 HB3 -0.03 -0.26 0.14 -0.04 2.79 2.61 2gycR1 ASN 28 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 2gycR1 ASN 28 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 2gycR1 THR 29 H -0.06 0.38 0.38 -0.55 8.28 8.43 2gycR1 THR 29 HA -0.04 0.05 0.60 -0.75 4.39 4.25 2gycR1 THR 29 HB -0.02 -0.19 -0.03 -0.04 4.32 4.03 2gycR1 THR 29 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 2gycR1 ILE 30 H -0.09 0.28 -0.03 -0.55 8.25 7.87 2gycR1 ILE 30 HA -0.18 0.10 0.86 -0.75 4.18 4.20 2gycR1 ILE 30 HB -0.21 0.21 0.12 -0.04 1.89 1.97 2gycR1 ILE 30 HG12 -0.16 -0.12 -0.52 -0.04 1.49 0.65 2gycR1 ILE 30 HG13 -0.27 -0.03 -0.08 -0.04 1.21 0.78 2gycR1 ILE 30 HG23 -0.32 -0.02 -0.11 -0.04 0.93 0.45 2gycR1 ILE 30 HD13 -0.21 0.04 0.13 -0.04 0.88 0.79 2gycR1 VAL 31 H -0.21 0.23 0.20 -0.55 8.24 7.90 2gycR1 VAL 31 HA -0.29 0.16 0.96 -0.75 4.13 4.20 2gycR1 VAL 31 HB -0.12 0.06 0.17 -0.04 2.12 2.18 2gycR1 VAL 31 HG13 -0.17 -0.01 -0.02 -0.04 0.97 0.72 2gycR1 VAL 31 HG23 -0.26 -0.03 -0.07 -0.04 0.95 0.54 2gycR1 LEU 32 H -0.13 0.11 0.12 -0.55 8.37 7.92 2gycR1 LEU 32 HA 0.01 0.35 0.63 -0.75 4.35 4.59 2gycR1 LEU 32 HB2 -0.09 0.10 -0.35 -0.04 1.64 1.26 2gycR1 LEU 32 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 2gycR1 LEU 32 HG 0.08 -0.05 0.14 -0.04 1.64 1.77 2gycR1 LEU 32 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.96 2gycR1 LEU 32 HD23 0.06 -0.00 -0.19 -0.04 0.89 0.72 2gycR1 LYS 33 H 0.04 0.57 0.08 -0.55 8.42 8.55 2gycR1 LYS 33 HA 0.06 -0.02 0.49 -0.75 4.32 4.10 2gycR1 LYS 33 HB2 0.07 -0.16 -0.00 -0.04 1.87 1.74 2gycR1 LYS 33 HB3 0.15 -0.00 0.04 -0.04 1.79 1.94 2gycR1 LYS 33 HG2 0.08 -0.02 -0.01 -0.04 1.46 1.48 2gycR1 LYS 33 HG3 0.06 0.20 -0.01 -0.04 1.46 1.67 2gycR1 LYS 33 HD2 0.10 -0.15 0.04 -0.04 1.69 1.63 2gycR1 LYS 33 HD3 0.19 0.00 -0.01 -0.04 1.68 1.82 2gycR1 LYS 33 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.97 2gycR1 LYS 33 HE3 0.07 0.00 -0.07 -0.04 2.99 2.95 2gycR1 VAL 34 H 0.11 0.25 0.07 -0.55 8.24 8.12 2gycR1 VAL 34 HA 0.00 -0.16 0.53 -0.75 4.13 3.75 2gycR1 VAL 34 HB 0.03 -0.01 -0.09 -0.04 2.12 2.01 2gycR1 VAL 34 HG13 0.03 0.00 -0.16 -0.04 0.97 0.81 2gycR1 VAL 34 HG23 0.06 0.02 -0.28 -0.04 0.95 0.71 2gycR1 ALA 35 H -0.03 -0.01 -0.12 -0.55 8.40 7.70 2gycR1 ALA 35 HA -0.03 -0.01 0.40 -0.75 4.34 3.94 2gycR1 ALA 35 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.42 2gycR1 LYS 36 H 0.16 0.02 0.27 -0.55 8.42 8.32 2gycR1 LYS 36 HA 0.13 0.43 0.81 -0.75 4.32 4.93 2gycR1 LYS 36 HB2 0.11 0.06 0.15 -0.04 1.87 2.14 2gycR1 LYS 36 HB3 0.23 0.00 0.45 -0.04 1.79 2.43 2gycR1 LYS 36 HG2 0.10 -0.07 0.03 -0.04 1.46 1.47 2gycR1 LYS 36 HG3 0.14 0.16 0.08 -0.04 1.46 1.79 2gycR1 LYS 36 HD2 0.36 0.04 0.09 -0.04 1.69 2.13 2gycR1 LYS 36 HD3 0.14 -0.28 0.30 -0.04 1.68 1.80 2gycR1 LYS 36 HE2 0.11 -0.04 0.07 -0.04 2.99 3.08 2gycR1 LYS 36 HE3 0.08 -0.06 0.08 -0.04 2.99 3.06 2gycR1 ASP 37 H 0.07 0.00 0.08 -0.55 8.40 8.00 2gycR1 ASP 37 HA 0.04 0.08 0.32 -0.75 4.63 4.32 2gycR1 ASP 37 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 2gycR1 ASP 37 HB3 0.04 -0.01 0.12 -0.04 2.70 2.81 2gycR1 ALA 38 H 0.05 0.07 -1.30 -0.55 8.40 6.67 2gycR1 ALA 38 HA 0.02 -0.12 0.45 -0.75 4.34 3.94 2gycR1 ALA 38 HB3 0.03 0.05 -0.07 -0.04 1.41 1.38 2gycR1 THR 39 H 0.02 -0.02 0.12 -0.55 8.28 7.86 2gycR1 THR 39 HA 0.03 0.23 0.51 -0.75 4.39 4.40 2gycR1 THR 39 HB 0.02 0.09 0.11 -0.04 4.32 4.50 2gycR1 THR 39 HG23 0.02 -0.17 0.18 -0.04 1.22 1.21 2gycR1 LYS 40 H 0.02 0.00 0.17 -0.55 8.42 8.05 2gycR1 LYS 40 HA 0.02 0.34 0.81 -0.75 4.32 4.73 2gycR1 LYS 40 HB2 0.01 -0.09 0.06 -0.04 1.87 1.81 2gycR1 LYS 40 HB3 0.01 0.05 0.06 -0.04 1.79 1.87 2gycR1 LYS 40 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 2gycR1 LYS 40 HG3 0.02 0.09 0.00 -0.04 1.46 1.53 2gycR1 LYS 40 HD2 0.02 -0.19 -0.05 -0.04 1.69 1.42 2gycR1 LYS 40 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.59 2gycR1 LYS 40 HE2 0.02 0.10 -0.03 -0.04 2.99 3.04 2gycR1 LYS 40 HE3 0.02 0.33 -0.73 -0.04 2.99 2.56 2gycR1 ALA 41 H 0.02 -0.11 0.07 -0.55 8.40 7.82 2gycR1 ALA 41 HA 0.01 0.09 0.39 -0.75 4.34 4.07 2gycR1 ALA 41 HB3 0.01 -0.02 0.08 -0.04 1.41 1.45 2gycR1 GLU 42 H 0.02 -0.03 -0.34 -0.55 8.60 7.70 2gycR1 GLU 42 HA 0.02 0.15 0.66 -0.75 4.29 4.36 2gycR1 GLU 42 HB2 0.02 -0.09 0.08 -0.04 2.09 2.06 2gycR1 GLU 42 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 2gycR1 GLU 42 HG2 0.02 0.16 -0.25 -0.04 2.34 2.24 2gycR1 GLU 42 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.25 2gycR1 ILE 43 H 0.03 0.16 -0.01 -0.55 8.25 7.87 2gycR1 ILE 43 HA 0.04 0.02 0.24 -0.75 4.18 3.72 2gycR1 ILE 43 HB 0.02 0.25 -0.06 -0.04 1.89 2.06 2gycR1 ILE 43 HG12 0.03 -0.21 -0.56 -0.04 1.49 0.71 2gycR1 ILE 43 HG13 0.03 0.21 -0.15 -0.04 1.21 1.26 2gycR1 ILE 43 HG23 0.02 0.01 0.06 -0.04 0.93 0.97 2gycR1 ILE 43 HD13 0.03 -0.04 0.01 -0.04 0.88 0.84 2gycR1 LYS 44 H 0.03 -0.84 -0.70 -0.55 8.42 6.36 2gycR1 LYS 44 HA 0.02 0.11 0.41 -0.75 4.32 4.10 2gycR1 LYS 44 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 2gycR1 LYS 44 HB3 0.02 0.11 -0.19 -0.04 1.79 1.68 2gycR1 LYS 44 HG2 0.02 0.27 -0.42 -0.04 1.46 1.29 2gycR1 LYS 44 HG3 0.02 -0.07 -0.31 -0.04 1.46 1.06 2gycR1 LYS 44 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2gycR1 LYS 44 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 2gycR1 LYS 44 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2gycR1 LYS 44 HE3 0.01 -0.09 -0.00 -0.04 2.99 2.87 2gycR1 ALA 45 H 0.03 -0.57 -0.10 -0.55 8.40 7.21 2gycR1 ALA 45 HA 0.03 0.21 0.72 -0.75 4.34 4.54 2gycR1 ALA 45 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2gycR1 ALA 46 H 0.05 0.02 0.06 -0.55 8.40 7.99 2gycR1 ALA 46 HA 0.02 0.21 0.21 -0.75 4.34 4.03 2gycR1 ALA 46 HB3 0.03 -0.01 -0.06 -0.04 1.41 1.34 2gycR1 VAL 47 H 0.09 -0.00 0.04 -0.55 8.24 7.81 2gycR1 VAL 47 HA 0.47 0.15 0.70 -0.75 4.13 4.70 2gycR1 VAL 47 HB 0.10 0.07 0.02 -0.04 2.12 2.27 2gycR1 VAL 47 HG13 0.24 0.01 -0.19 -0.04 0.97 0.99 2gycR1 VAL 47 HG23 0.04 -0.00 -0.43 -0.04 0.95 0.52 2gycR1 GLN 48 H 0.28 0.20 0.02 -0.55 8.47 8.42 2gycR1 GLN 48 HA 0.08 0.38 0.35 -0.75 4.36 4.42 2gycR1 GLN 48 HB2 0.03 0.02 -0.18 -0.04 2.15 1.98 2gycR1 GLN 48 HB3 0.05 0.28 0.06 -0.04 2.02 2.37 2gycR1 GLN 48 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 2gycR1 GLN 48 HG3 0.02 -0.09 0.34 -0.04 2.39 2.62 2gycR1 GLN 48 HE21 0.01 0.10 0.08 -0.04 6.97 7.12 2gycR1 GLN 48 HE22 0.01 -0.10 0.10 -0.04 7.69 7.66 2gycR1 LYS 49 H 0.10 0.06 -1.47 -0.55 8.42 6.56 2gycR1 LYS 49 HA 0.04 0.16 0.40 -0.75 4.32 4.17 2gycR1 LYS 49 HB2 0.04 0.04 -0.11 -0.04 1.87 1.80 2gycR1 LYS 49 HB3 0.02 -0.16 -0.05 -0.04 1.79 1.56 2gycR1 LYS 49 HG2 0.02 0.05 -0.02 -0.04 1.46 1.46 2gycR1 LYS 49 HG3 0.01 0.06 -0.08 -0.04 1.46 1.41 2gycR1 LYS 49 HD2 0.00 -0.05 -0.27 -0.04 1.69 1.34 2gycR1 LYS 49 HD3 0.01 0.03 -0.09 -0.04 1.68 1.58 2gycR1 LYS 49 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 2gycR1 LYS 49 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 2gycR1 LEU 50 H 0.01 0.08 -0.09 -0.55 8.37 7.82 2gycR1 LEU 50 HA 0.02 0.28 0.85 -0.75 4.35 4.73 2gycR1 LEU 50 HB2 -0.09 0.00 -0.00 -0.04 1.64 1.50 2gycR1 LEU 50 HB3 -0.04 0.04 0.10 -0.04 1.64 1.69 2gycR1 LEU 50 HG -0.01 0.07 -0.10 -0.04 1.64 1.55 2gycR1 LEU 50 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.70 2gycR1 LEU 50 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.80 2gycR1 PHE 51 H 0.15 -0.04 -0.28 -0.55 8.34 7.62 2gycR1 PHE 51 HA 0.03 0.15 0.35 -0.75 4.62 4.40 2gycR1 PHE 51 HB2 -0.01 -0.37 0.08 -0.04 3.15 2.81 2gycR1 PHE 51 HB3 -0.03 0.14 0.01 -0.04 3.06 3.14 2gycR1 PHE 51 HD2 -0.06 -0.09 0.14 -0.04 7.28 7.23 2gycR1 PHE 51 HE2 -0.10 0.02 0.02 -0.04 7.38 7.28 2gycR1 PHE 51 HZ -0.03 0.03 0.01 -0.04 7.32 7.29 2gycR1 GLU 52 H 0.10 -0.03 -1.31 -0.55 8.60 6.81 2gycR1 GLU 52 HA 0.06 0.02 0.12 -0.75 4.29 3.74 2gycR1 GLU 52 HB2 0.11 0.05 -0.33 -0.04 2.09 1.88 2gycR1 GLU 52 HB3 0.10 0.04 0.02 -0.04 1.99 2.11 2gycR1 GLU 52 HG2 0.07 -0.03 -0.03 -0.04 2.34 2.30 2gycR1 GLU 52 HG3 0.05 -0.02 0.01 -0.04 2.34 2.34 2gycR1 VAL 53 H 0.07 0.23 -0.23 -0.55 8.24 7.77 2gycR1 VAL 53 HA 0.02 -0.02 0.40 -0.75 4.13 3.78 2gycR1 VAL 53 HB 0.01 0.21 0.02 -0.04 2.12 2.31 2gycR1 VAL 53 HG13 -0.00 -0.04 -0.30 -0.04 0.97 0.58 2gycR1 VAL 53 HG23 -0.02 0.03 0.03 -0.04 0.95 0.94 2gycR1 GLU 54 H 0.01 0.14 0.12 -0.55 8.60 8.32 2gycR1 GLU 54 HA 0.02 0.12 0.82 -0.75 4.29 4.50 2gycR1 GLU 54 HB2 0.01 -0.07 0.03 -0.04 2.09 2.03 2gycR1 GLU 54 HB3 0.01 -0.00 0.09 -0.04 1.99 2.04 2gycR1 GLU 54 HG2 0.00 0.13 -0.14 -0.04 2.34 2.29 2gycR1 GLU 54 HG3 0.01 -0.00 0.07 -0.04 2.34 2.37 2gycR1 VAL 55 H 0.01 0.12 0.00 -0.55 8.24 7.81 2gycR1 VAL 55 HA -0.01 0.70 0.05 -0.75 4.13 4.12 2gycR1 VAL 55 HB -0.02 0.27 -0.09 -0.04 2.12 2.24 2gycR1 VAL 55 HG13 -0.04 0.01 -0.44 -0.04 0.97 0.46 2gycR1 VAL 55 HG23 0.00 -0.05 -0.01 -0.04 0.95 0.84 2gycR1 GLU 56 HA -0.01 -0.07 -1.23 -0.75 4.29 2.23 2gycR1 GLU 56 HB2 -0.01 0.01 -0.23 -0.04 2.09 1.82 2gycR1 GLU 56 HB3 -0.02 -0.17 -1.28 -0.04 1.99 0.48 2gycR1 GLU 56 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 2gycR1 GLU 56 HG3 -0.01 0.06 0.10 -0.04 2.34 2.45 2gycR1 VAL 57 HA 0.00 -0.06 0.29 -0.75 4.13 3.61 2gycR1 VAL 57 HB -0.00 0.02 -0.08 -0.04 2.12 2.01 2gycR1 VAL 57 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 2gycR1 VAL 57 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.87 2gycR1 VAL 58 H 0.00 0.06 0.23 -0.55 8.24 7.98 2gycR1 VAL 58 HA 0.01 0.32 0.86 -0.75 4.13 4.57 2gycR1 VAL 58 HB 0.01 -0.09 0.16 -0.04 2.12 2.15 2gycR1 VAL 58 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2gycR1 VAL 58 HG23 0.00 0.07 0.14 -0.04 0.95 1.12 2gycR1 ASN 59 H 0.03 0.49 0.27 -0.55 8.53 8.78 2gycR1 ASN 59 HA 0.02 0.08 0.87 -0.75 4.76 4.98 2gycR1 ASN 59 HB2 0.06 0.06 0.22 -0.04 2.88 3.18 2gycR1 ASN 59 HB3 0.02 -0.09 0.02 -0.04 2.79 2.71 2gycR1 ASN 59 HD21 -0.01 -0.04 -0.10 -0.04 7.03 6.84 2gycR1 ASN 59 HD22 -0.01 -0.06 -0.04 -0.04 7.74 7.59 2gycR1 THR 60 H 0.03 0.16 0.04 -0.55 8.28 7.96 2gycR1 THR 60 HA 0.05 0.13 1.01 -0.75 4.39 4.82 2gycR1 THR 60 HB 0.03 0.16 0.02 -0.04 4.32 4.49 2gycR1 THR 60 HG23 0.02 0.02 -0.17 -0.04 1.22 1.06 2gycR1 LEU 61 H 0.07 0.09 0.16 -0.55 8.37 8.15 2gycR1 LEU 61 HA 0.04 -0.01 0.57 -0.75 4.35 4.19 2gycR1 LEU 61 HB2 0.09 0.30 0.13 -0.04 1.64 2.12 2gycR1 LEU 61 HB3 0.05 -0.04 0.09 -0.04 1.64 1.70 2gycR1 LEU 61 HG 0.06 -0.06 0.01 -0.04 1.64 1.61 2gycR1 LEU 61 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 2gycR1 LEU 61 HD23 0.09 -0.06 -0.05 -0.04 0.89 0.83 2gycR1 VAL 62 H 0.04 0.12 0.26 -0.55 8.24 8.11 2gycR1 VAL 62 HA 0.06 0.34 0.84 -0.75 4.13 4.62 2gycR1 VAL 62 HB 0.03 -0.17 0.03 -0.04 2.12 1.97 2gycR1 VAL 62 HG13 0.05 0.01 0.07 -0.04 0.97 1.06 2gycR1 VAL 62 HG23 0.04 0.06 -0.14 -0.04 0.95 0.87 2gycR1 VAL 63 H 0.05 0.36 0.13 -0.55 8.24 8.23 2gycR1 VAL 63 HA 0.02 0.09 0.48 -0.75 4.13 3.96 2gycR1 VAL 63 HB 0.02 0.11 -0.25 -0.04 2.12 1.96 2gycR1 VAL 63 HG13 0.00 -0.03 -0.30 -0.04 0.97 0.60 2gycR1 VAL 63 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.89 2gycR1 LYS 64 H -0.01 0.27 0.11 -0.55 8.42 8.24 2gycR1 LYS 64 HA -0.03 -0.15 0.41 -0.75 4.32 3.79 2gycR1 LYS 64 HB2 0.01 -0.11 0.14 -0.04 1.87 1.87 2gycR1 LYS 64 HB3 0.02 0.27 -0.17 -0.04 1.79 1.87 2gycR1 LYS 64 HG2 0.00 0.20 -0.13 -0.04 1.46 1.49 2gycR1 LYS 64 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.35 2gycR1 LYS 64 HD2 0.01 0.04 -0.26 -0.04 1.69 1.44 2gycR1 LYS 64 HD3 0.00 -0.10 0.07 -0.04 1.68 1.62 2gycR1 LYS 64 HE2 0.00 0.03 0.02 -0.04 2.99 2.99 2gycR1 LYS 64 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2gycR1 GLY 65 H -0.05 -0.14 0.08 -0.55 8.43 7.78 2gycR1 GLY 65 HA2 -0.03 0.15 0.58 -0.51 4.01 4.20 2gycR1 GLY 65 HA3 -0.04 -0.02 0.40 -0.51 4.01 3.85 2gycR1 LYS 66 H -0.02 0.28 0.19 -0.55 8.42 8.32 2gycR1 LYS 66 HA -0.00 0.12 0.51 -0.75 4.32 4.19 2gycR1 LYS 66 HB2 -0.00 0.14 -0.30 -0.04 1.87 1.66 2gycR1 LYS 66 HB3 -0.00 0.03 -0.08 -0.04 1.79 1.70 2gycR1 LYS 66 HG2 0.00 -0.00 -0.00 -0.04 1.46 1.41 2gycR1 LYS 66 HG3 0.00 -0.36 0.15 -0.04 1.46 1.20 2gycR1 LYS 66 HD2 -0.00 0.08 0.06 -0.04 1.69 1.79 2gycR1 LYS 66 HD3 0.00 -0.05 0.06 -0.04 1.68 1.65 2gycR1 LYS 66 HE2 -0.00 0.25 0.27 -0.04 2.99 3.47 2gycR1 LYS 66 HE3 0.00 0.02 0.08 -0.04 2.99 3.05 2gycR1 VAL 67 H 0.00 0.09 0.11 -0.55 8.24 7.89 2gycR1 VAL 67 HA 0.00 0.10 0.06 -0.75 4.13 3.54 2gycR1 VAL 67 HB 0.01 0.07 0.08 -0.04 2.12 2.24 2gycR1 VAL 67 HG13 0.01 -0.25 0.19 -0.04 0.97 0.87 2gycR1 VAL 67 HG23 0.00 0.00 0.13 -0.04 0.95 1.05 2gycR1 LYS 68 H 0.02 -0.01 0.14 -0.55 8.42 8.01 2gycR1 LYS 68 HA 0.03 0.03 0.34 -0.75 4.32 3.97 2gycR1 LYS 68 HB2 0.01 0.00 -0.47 -0.04 1.87 1.37 2gycR1 LYS 68 HB3 0.02 0.04 0.32 -0.04 1.79 2.12 2gycR1 LYS 68 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 2gycR1 LYS 68 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 2gycR1 LYS 68 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 2gycR1 LYS 68 HD3 0.02 -0.24 0.13 -0.04 1.68 1.55 2gycR1 LYS 68 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 2gycR1 LYS 68 HE3 0.02 0.14 0.01 -0.04 2.99 3.12 2gycR1 ARG 69 H 0.03 0.14 0.12 -0.55 8.46 8.20 2gycR1 ARG 69 HA 0.02 0.01 0.37 -0.75 4.34 3.99 2gycR1 ARG 69 HB2 0.07 0.04 -0.22 -0.04 1.90 1.75 2gycR1 ARG 69 HB3 0.21 0.27 0.26 -0.04 1.80 2.49 2gycR1 ARG 69 HG2 0.21 -0.03 -0.08 -0.04 1.67 1.74 2gycR1 ARG 69 HG3 0.05 -0.03 0.06 -0.04 1.67 1.71 2gycR1 ARG 69 HD2 0.14 -0.03 -0.02 -0.04 3.22 3.27 2gycR1 ARG 69 HD3 0.07 0.01 -0.04 -0.04 3.22 3.22 2gycR1 HIS 70 H 0.15 0.14 -0.75 -0.55 8.41 7.40 2gycR1 HIS 70 HA -0.00 0.23 0.77 -0.75 4.63 4.86 2gycR1 HIS 70 HB2 -0.00 -0.03 -0.20 -0.04 3.26 2.99 2gycR1 HIS 70 HB3 -0.00 -0.03 -0.02 -0.04 3.20 3.10 2gycR1 HIS 70 HD2 -0.00 -0.00 -0.02 -0.04 6.97 6.90 2gycR1 HIS 70 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.61 2gycR1 GLY 71 H 0.11 0.24 0.04 -0.55 8.43 8.27 2gycR1 GLY 71 HA2 0.03 0.11 0.88 -0.51 4.01 4.51 2gycR1 GLY 71 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 2gycR1 GLN 72 H 0.03 0.12 0.04 -0.55 8.47 8.11 2gycR1 GLN 72 HA 0.02 -0.04 0.42 -0.75 4.36 4.01 2gycR1 GLN 72 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.08 2gycR1 GLN 72 HB3 0.02 0.21 -0.02 -0.04 2.02 2.18 2gycR1 GLN 72 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 2gycR1 GLN 72 HG3 0.01 0.02 -0.18 -0.04 2.39 2.20 2gycR1 GLN 72 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2gycR1 GLN 72 HE22 0.00 0.00 -0.05 -0.04 7.69 7.61 2gycR1 ARG 73 H 0.01 0.28 0.19 -0.55 8.46 8.39 2gycR1 ARG 73 HA -0.01 0.10 0.30 -0.75 4.34 3.97 2gycR1 ARG 73 HB2 -0.05 -0.12 0.09 -0.04 1.90 1.78 2gycR1 ARG 73 HB3 -0.01 0.34 0.19 -0.04 1.80 2.28 2gycR1 ARG 73 HG2 -0.02 0.06 -0.35 -0.04 1.67 1.31 2gycR1 ARG 73 HG3 0.03 -0.20 -0.81 -0.04 1.67 0.65 2gycR1 ARG 73 HD2 -0.04 -0.03 -0.66 -0.04 3.22 2.46 2gycR1 ARG 73 HD3 -0.13 0.14 -0.33 -0.04 3.22 2.86 2gycR1 ILE 74 H -0.03 0.25 0.01 -0.55 8.25 7.92 2gycR1 ILE 74 HA -0.01 0.13 0.96 -0.75 4.18 4.50 2gycR1 ILE 74 HB -0.02 0.03 0.19 -0.04 1.89 2.05 2gycR1 ILE 74 HG12 -0.01 -0.07 -0.14 -0.04 1.49 1.23 2gycR1 ILE 74 HG13 -0.01 0.04 -0.01 -0.04 1.21 1.19 2gycR1 ILE 74 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.90 2gycR1 ILE 74 HD13 -0.00 0.05 -0.09 -0.04 0.88 0.80 2gycR1 GLY 75 H -0.01 0.11 -0.12 -0.55 8.43 7.86 2gycR1 GLY 75 HA2 -0.05 0.14 0.42 -0.51 4.01 4.01 2gycR1 GLY 75 HA3 -0.01 0.04 0.26 -0.51 4.01 3.80 2gycR1 ARG 76 H -0.00 -0.05 -0.01 -0.55 8.46 7.85 2gycR1 ARG 76 HA -0.00 -0.11 0.32 -0.75 4.34 3.80 2gycR1 ARG 76 HB2 0.00 0.08 -0.03 -0.04 1.90 1.91 2gycR1 ARG 76 HB3 0.00 -0.05 0.12 -0.04 1.80 1.83 2gycR1 ARG 76 HG2 -0.00 -0.12 -0.05 -0.04 1.67 1.45 2gycR1 ARG 76 HG3 -0.00 0.11 -0.11 -0.04 1.67 1.63 2gycR1 ARG 76 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 2gycR1 ARG 76 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2gycR1 ARG 77 H -0.00 0.11 0.07 -0.55 8.46 8.08 2gycR1 ARG 77 HA 0.01 0.14 0.54 -0.75 4.34 4.27 2gycR1 ARG 77 HB2 -0.03 -0.15 0.00 -0.04 1.90 1.68 2gycR1 ARG 77 HB3 -0.02 0.15 0.05 -0.04 1.80 1.94 2gycR1 ARG 77 HG2 -0.04 -0.06 -0.09 -0.04 1.67 1.44 2gycR1 ARG 77 HG3 -0.02 0.61 -0.23 -0.04 1.67 2.00 2gycR1 ARG 77 HD2 -0.02 0.27 -0.12 -0.04 3.22 3.31 2gycR1 ARG 77 HD3 -0.01 -0.22 -0.37 -0.04 3.22 2.58 2gycR1 SER 78 H 0.01 0.22 0.00 -0.55 8.46 8.15 2gycR1 SER 78 HA 0.00 0.02 0.67 -0.75 4.49 4.43 2gycR1 SER 78 HB2 0.05 0.11 0.09 -0.04 3.95 4.16 2gycR1 SER 78 HB3 0.03 0.04 -0.13 -0.04 3.93 3.83 2gycR1 ASP 79 H -0.06 -0.18 0.13 -0.55 8.40 7.74 2gycR1 ASP 79 HA -0.31 0.05 0.38 -0.75 4.63 3.99 2gycR1 ASP 79 HB2 -0.13 -0.01 -0.05 -0.04 2.71 2.48 2gycR1 ASP 79 HB3 -0.37 0.03 0.14 -0.04 2.70 2.46 2gycR1 TRP 80 H -0.61 0.12 0.12 -0.55 7.97 7.05 2gycR1 TRP 80 HA 0.01 0.30 0.59 -0.75 4.62 4.77 2gycR1 TRP 80 HB2 0.01 0.08 0.21 -0.04 3.23 3.49 2gycR1 TRP 80 HB3 0.01 0.00 -0.02 -0.04 3.23 3.18 2gycR1 TRP 80 HD1 0.01 0.09 -0.05 -0.04 7.22 7.23 2gycR1 TRP 80 HE1 0.01 -0.03 -0.02 -0.04 10.20 10.12 2gycR1 TRP 80 HE3 0.01 0.09 -0.04 -0.04 7.59 7.60 2gycR1 TRP 80 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 2gycR1 TRP 80 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.11 2gycR1 TRP 80 HH2 0.00 0.01 -0.00 -0.04 7.19 7.15 2gycR1 LYS 81 HA 0.16 -0.22 0.16 -0.75 4.32 3.66 2gycR1 LYS 81 HB2 0.08 -0.15 -0.14 -0.04 1.87 1.61 2gycR1 LYS 81 HB3 0.08 0.11 0.05 -0.04 1.79 1.98 2gycR1 LYS 81 HG2 0.06 -0.00 -0.45 -0.04 1.46 1.02 2gycR1 LYS 81 HG3 0.08 0.34 -0.46 -0.04 1.46 1.38 2gycR1 LYS 81 HD2 0.08 -0.14 0.03 -0.04 1.69 1.62 2gycR1 LYS 81 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 2gycR1 LYS 81 HE2 0.05 -0.00 -0.10 -0.04 2.99 2.90 2gycR1 LYS 81 HE3 0.10 0.07 -0.13 -0.04 2.99 2.98 2gycR1 LYS 82 H 0.12 -0.09 0.01 -0.55 8.42 7.92 2gycR1 LYS 82 HA 0.06 0.07 0.42 -0.75 4.32 4.12 2gycR1 LYS 82 HB2 -0.01 0.08 -0.08 -0.04 1.87 1.81 2gycR1 LYS 82 HB3 0.06 -0.22 0.08 -0.04 1.79 1.67 2gycR1 LYS 82 HG2 0.03 -0.06 -0.09 -0.04 1.46 1.31 2gycR1 LYS 82 HG3 0.08 -0.05 0.01 -0.04 1.46 1.47 2gycR1 LYS 82 HD2 0.13 -0.05 -0.15 -0.04 1.69 1.58 2gycR1 LYS 82 HD3 0.11 0.07 -0.39 -0.04 1.68 1.43 2gycR1 LYS 82 HE2 0.20 -0.05 -0.28 -0.04 2.99 2.82 2gycR1 LYS 82 HE3 -0.07 0.17 -0.43 -0.04 2.99 2.61 2gycR1 ALA 83 H 0.00 0.39 0.28 -0.55 8.40 8.52 2gycR1 ALA 83 HA 0.14 -0.03 0.88 -0.75 4.34 4.58 2gycR1 ALA 83 HB3 0.05 0.21 0.24 -0.04 1.41 1.88 2gycR1 TYR 84 H 0.33 0.10 0.22 -0.55 8.29 8.39 2gycR1 TYR 84 HA -0.03 0.12 0.79 -0.75 4.56 4.69 2gycR1 TYR 84 HB2 -0.01 -0.01 0.21 -0.04 3.06 3.21 2gycR1 TYR 84 HB3 -0.02 -0.01 0.02 -0.04 2.98 2.93 2gycR1 TYR 84 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 2gycR1 TYR 84 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.72 2gycR1 VAL 85 H -0.06 0.52 0.32 -0.55 8.24 8.47 2gycR1 VAL 85 HA 0.00 0.28 1.08 -0.75 4.13 4.73 2gycR1 VAL 85 HB -0.05 0.01 -0.04 -0.04 2.12 2.00 2gycR1 VAL 85 HG13 -0.16 -0.03 0.11 -0.04 0.97 0.84 2gycR1 VAL 85 HG23 -0.08 0.03 -0.07 -0.04 0.95 0.79 2gycR1 THR 86 H 0.01 0.19 0.06 -0.55 8.28 7.99 2gycR1 THR 86 HA -0.03 -0.21 0.55 -0.75 4.39 3.96 2gycR1 THR 86 HB -0.01 0.09 0.20 -0.04 4.32 4.56 2gycR1 THR 86 HG23 0.03 -0.05 0.06 -0.04 1.22 1.23 2gycR1 LEU 87 H -0.03 0.26 -0.31 -0.55 8.37 7.74 2gycR1 LEU 87 HA -0.03 0.75 0.76 -0.75 4.35 5.07 2gycR1 LEU 87 HB2 -0.04 -0.25 -0.04 -0.04 1.64 1.27 2gycR1 LEU 87 HB3 -0.04 0.13 -0.00 -0.04 1.64 1.69 2gycR1 LEU 87 HG -0.08 0.23 -0.19 -0.04 1.64 1.56 2gycR1 LEU 87 HD13 -0.09 -0.10 -0.49 -0.04 0.93 0.21 2gycR1 LEU 87 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 2gycR1 LYS 88 HA -0.01 0.03 0.65 -0.75 4.32 4.24 2gycR1 LYS 88 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 2gycR1 LYS 88 HB3 -0.01 -0.06 -0.03 -0.04 1.79 1.66 2gycR1 LYS 88 HG2 -0.00 0.01 -0.14 -0.04 1.46 1.28 2gycR1 LYS 88 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 2gycR1 LYS 88 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2gycR1 LYS 88 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 2gycR1 LYS 88 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2gycR1 LYS 88 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2gycR1 GLU 89 H -0.01 0.09 -0.11 -0.55 8.60 8.03 2gycR1 GLU 89 HA -0.01 -0.10 0.34 -0.75 4.29 3.76 2gycR1 GLU 89 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.18 2gycR1 GLU 89 HB3 -0.00 -0.02 0.17 -0.04 1.99 2.10 2gycR1 GLU 89 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 2gycR1 GLU 89 HG3 -0.00 0.03 -0.15 -0.04 2.34 2.18 2gycR1 GLY 90 H -0.01 0.08 0.14 -0.55 8.43 8.09 2gycR1 GLY 90 HA2 -0.00 0.04 0.57 -0.51 4.01 4.10 2gycR1 GLY 90 HA3 -0.00 0.03 0.39 -0.51 4.01 3.92 2gycR1 GLN 91 H -0.00 0.31 0.25 -0.55 8.47 8.48 2gycR1 GLN 91 HA -0.00 0.15 0.95 -0.75 4.36 4.70 2gycR1 GLN 91 HB2 0.02 -0.01 -0.06 -0.04 2.15 2.06 2gycR1 GLN 91 HB3 0.02 0.16 0.12 -0.04 2.02 2.28 2gycR1 GLN 91 HG2 0.04 0.02 -0.01 -0.04 2.40 2.41 2gycR1 GLN 91 HG3 0.02 -0.17 -0.26 -0.04 2.39 1.94 2gycR1 GLN 91 HE21 0.03 -0.04 0.04 -0.04 6.97 6.96 2gycR1 GLN 91 HE22 0.05 0.16 0.01 -0.04 7.69 7.87 2gycR1 ASN 92 H -0.02 0.17 0.09 -0.55 8.53 8.23 2gycR1 ASN 92 HA -0.08 0.10 0.55 -0.75 4.76 4.58 2gycR1 ASN 92 HB2 -0.10 0.25 0.13 -0.04 2.88 3.12 2gycR1 ASN 92 HB3 -0.06 -0.05 0.10 -0.04 2.79 2.74 2gycR1 ASN 92 HD21 0.01 -0.07 -0.08 -0.04 7.03 6.85 2gycR1 ASN 92 HD22 -0.03 0.04 0.02 -0.04 7.74 7.73 2gycR1 LEU 93 H -0.09 0.37 0.19 -0.55 8.37 8.29 2gycR1 LEU 93 HA 0.04 0.40 0.30 -0.75 4.35 4.34 2gycR1 LEU 93 HB2 0.08 -0.08 0.21 -0.04 1.64 1.81 2gycR1 LEU 93 HB3 -0.35 0.00 0.06 -0.04 1.64 1.32 2gycR1 LEU 93 HG -0.39 -0.07 -0.05 -0.04 1.64 1.09 2gycR1 LEU 93 HD13 -0.25 0.01 -0.48 -0.04 0.93 0.17 2gycR1 LEU 93 HD23 -0.92 0.02 -0.28 -0.04 0.89 -0.32 2gycR1 ASP 94 H 0.03 -0.03 -1.01 -0.55 8.40 6.84 2gycR1 ASP 94 HA 0.11 -0.08 0.27 -0.75 4.63 4.17 2gycR1 ASP 94 HB2 0.19 -0.01 -0.24 -0.04 2.71 2.61 2gycR1 ASP 94 HB3 0.53 0.22 0.31 -0.04 2.70 3.72 2gycR1 PHE 95 H -0.17 0.37 -0.65 -0.55 8.34 7.33 2gycR1 PHE 95 HA 0.02 0.14 0.84 -0.75 4.62 4.87 2gycR1 PHE 95 HB2 0.03 -0.12 0.16 -0.04 3.15 3.19 2gycR1 PHE 95 HB3 0.03 0.01 -0.03 -0.04 3.06 3.03 2gycR1 PHE 95 HD2 0.05 -0.11 0.07 -0.04 7.28 7.25 2gycR1 PHE 95 HE2 0.07 -0.02 0.06 -0.04 7.38 7.44 2gycR1 PHE 95 HZ 0.04 -0.05 0.03 -0.04 7.32 7.30 2gycR1 VAL 96 H 0.28 0.03 0.09 -0.55 8.24 8.09 2gycR1 VAL 96 HA 0.07 -0.08 0.39 -0.75 4.13 3.75 2gycR1 VAL 96 HB -0.32 0.05 0.02 -0.04 2.12 1.83 2gycR1 VAL 96 HG13 -0.16 0.00 -0.10 -0.04 0.97 0.68 2gycR1 VAL 96 HG23 0.00 -0.02 0.09 -0.04 0.95 0.98 2gycR1 GLY 97 H 0.02 0.14 0.11 -0.55 8.43 8.15 2gycR1 GLY 97 HA2 -0.06 0.04 0.24 -0.51 4.01 3.72 2gycR1 GLY 97 HA3 -0.05 0.21 0.64 -0.51 4.01 4.30 2gycR1 GLY 98 H -0.02 0.46 0.21 -0.55 8.43 8.54 2gycR1 GLY 98 HA2 0.00 0.02 0.31 -0.51 4.01 3.84 2gycR1 GLY 98 HA3 -0.00 0.11 0.26 -0.51 4.01 3.87