============================================================================= 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. TYR 10 0.840 -0.870 -3.787 -6.526 -99.200 -91.000 PHE 15 1.000 -3.336 -0.146 -13.964 -99.200 -91.000 HIS 23 0.900 -2.043 -6.375 -1.907 -99.200 -91.000 HIS 29 0.900 -3.291 -9.941 7.459 -99.200 -91.000 PHE 39 1.000 1.449 6.152 -12.569 -99.200 -91.000 TRP 42 1.040 4.135 4.154 -2.255 -99.200 -91.000 TRP6 42 1.020 6.151 4.319 -1.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gl1A10 LYS 1 HA -0.00 -0.08 0.16 -0.75 4.32 3.65 2gl1A10 LYS 1 HB2 0.00 0.05 -0.07 -0.04 1.87 1.82 2gl1A10 LYS 1 HB3 -0.00 -0.10 0.11 -0.04 1.79 1.76 2gl1A10 LYS 1 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 2gl1A10 LYS 1 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 2gl1A10 LYS 1 HD2 0.00 0.08 0.03 -0.04 1.69 1.77 2gl1A10 LYS 1 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 2gl1A10 LYS 1 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2gl1A10 LYS 1 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 2gl1A10 THR 2 H -0.00 0.15 0.13 -0.55 8.28 8.01 2gl1A10 THR 2 HA 0.01 0.27 1.15 -0.75 4.39 5.07 2gl1A10 THR 2 HB 0.01 -0.03 -0.04 -0.04 4.32 4.21 2gl1A10 THR 2 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.05 2gl1A10 CYS 3 H 0.02 0.79 0.29 -0.55 8.50 9.06 2gl1A10 CYS 3 HA 0.03 0.16 0.99 -0.75 4.58 5.00 2gl1A10 CYS 3 HB2 0.04 0.00 0.00 -0.04 2.97 2.97 2gl1A10 CYS 3 HB3 0.05 0.02 -0.04 -0.04 2.97 2.96 2gl1A10 GLU 4 H 0.07 0.22 0.16 -0.55 8.60 8.50 2gl1A10 GLU 4 HA 0.14 0.30 1.09 -0.75 4.29 5.07 2gl1A10 GLU 4 HB2 0.03 -0.04 -0.15 -0.04 2.09 1.89 2gl1A10 GLU 4 HB3 0.03 -0.01 0.02 -0.04 1.99 1.98 2gl1A10 GLU 4 HG2 0.51 -0.01 -0.30 -0.04 2.34 2.50 2gl1A10 GLU 4 HG3 0.20 0.04 -0.54 -0.04 2.34 2.01 2gl1A10 ASN 5 H 0.24 0.79 0.32 -0.55 8.53 9.34 2gl1A10 ASN 5 HA 0.24 0.11 0.75 -0.75 4.76 5.10 2gl1A10 ASN 5 HB2 0.04 0.04 -0.04 -0.04 2.88 2.88 2gl1A10 ASN 5 HB3 -0.03 -0.01 0.12 -0.04 2.79 2.83 2gl1A10 ASN 5 HD21 0.05 -0.04 0.06 -0.04 7.03 7.05 2gl1A10 ASN 5 HD22 0.07 -0.01 -0.05 -0.04 7.74 7.70 2gl1A10 LEU 6 H -0.39 0.15 0.16 -0.55 8.37 7.74 2gl1A10 LEU 6 HA -0.71 0.14 0.72 -0.75 4.35 3.74 2gl1A10 LEU 6 HB2 -0.40 -0.03 0.15 -0.04 1.64 1.33 2gl1A10 LEU 6 HB3 -0.40 0.18 0.04 -0.04 1.64 1.42 2gl1A10 LEU 6 HG -1.64 -0.07 0.01 -0.04 1.64 -0.11 2gl1A10 LEU 6 HD13 -0.35 0.01 0.01 -0.04 0.93 0.55 2gl1A10 LEU 6 HD23 -1.22 0.01 -0.11 -0.04 0.89 -0.47 2gl1A10 ALA 7 H -0.21 0.72 0.36 -0.55 8.40 8.73 2gl1A10 ALA 7 HA 0.02 0.03 0.51 -0.75 4.34 4.15 2gl1A10 ALA 7 HB3 0.08 -0.02 0.05 -0.04 1.41 1.47 2gl1A10 ASN 8 H 0.06 0.10 0.19 -0.55 8.53 8.33 2gl1A10 ASN 8 HA -0.01 0.17 0.36 -0.75 4.76 4.52 2gl1A10 ASN 8 HB2 0.03 -0.04 0.13 -0.04 2.88 2.96 2gl1A10 ASN 8 HB3 0.01 0.03 0.02 -0.04 2.79 2.81 2gl1A10 ASN 8 HD21 0.01 -0.09 0.13 -0.04 7.03 7.04 2gl1A10 ASN 8 HD22 0.00 0.05 0.04 -0.04 7.74 7.79 2gl1A10 THR 9 H 0.17 0.01 0.00 -0.55 8.28 7.91 2gl1A10 THR 9 HA 0.06 0.19 0.27 -0.75 4.39 4.16 2gl1A10 THR 9 HB 0.25 -0.03 -0.01 -0.04 4.32 4.49 2gl1A10 THR 9 HG23 0.08 0.01 0.03 -0.04 1.22 1.31 2gl1A10 TYR 10 H 0.20 -0.02 -0.68 -0.55 8.29 7.24 2gl1A10 TYR 10 HA -0.20 0.10 0.46 -0.75 4.56 4.17 2gl1A10 TYR 10 HB2 -0.71 -0.09 -0.04 -0.04 3.06 2.18 2gl1A10 TYR 10 HB3 -0.18 0.03 0.07 -0.04 2.98 2.86 2gl1A10 TYR 10 HD2 -0.46 0.02 -0.17 -0.04 7.15 6.50 2gl1A10 TYR 10 HE2 -0.12 0.04 -0.44 -0.04 6.85 6.29 2gl1A10 ARG 11 H -0.26 0.23 0.20 -0.55 8.46 8.08 2gl1A10 ARG 11 HA -0.07 0.17 0.91 -0.75 4.34 4.59 2gl1A10 ARG 11 HB2 -0.06 0.07 -0.02 -0.04 1.90 1.85 2gl1A10 ARG 11 HB3 -0.10 -0.03 0.12 -0.04 1.80 1.74 2gl1A10 ARG 11 HG2 -0.04 0.04 0.01 -0.04 1.67 1.64 2gl1A10 ARG 11 HG3 -0.04 -0.03 -0.01 -0.04 1.67 1.56 2gl1A10 ARG 11 HD2 -0.06 -0.03 -0.14 -0.04 3.22 2.95 2gl1A10 ARG 11 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.08 2gl1A10 GLY 12 H -0.06 0.18 0.14 -0.55 8.43 8.14 2gl1A10 GLY 12 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.73 2gl1A10 GLY 12 HA3 -0.15 0.24 0.95 -0.51 4.01 4.54 2gl1A10 PRO 13 HA -0.04 0.29 0.67 -0.51 4.44 4.85 2gl1A10 PRO 13 HB2 -0.74 -0.01 -0.07 -0.04 2.28 1.42 2gl1A10 PRO 13 HB3 -0.21 0.07 0.14 -0.04 2.02 1.98 2gl1A10 PRO 13 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 2gl1A10 PRO 13 HG3 -0.06 0.03 0.07 -0.04 2.03 2.04 2gl1A10 PRO 13 HD2 -0.05 0.10 0.20 -0.04 3.68 3.89 2gl1A10 PRO 13 HD3 -0.05 0.07 0.24 -0.04 3.65 3.87 2gl1A10 CYS 14 H -0.08 0.84 0.28 -0.55 8.50 8.99 2gl1A10 CYS 14 HA 0.08 0.12 0.76 -0.75 4.58 4.78 2gl1A10 CYS 14 HB2 -0.18 0.00 -0.29 -0.04 2.97 2.47 2gl1A10 CYS 14 HB3 -0.01 -0.02 -0.55 -0.04 2.97 2.35 2gl1A10 PHE 15 H 0.16 0.05 0.11 -0.55 8.34 8.11 2gl1A10 PHE 15 HA 0.11 0.30 0.95 -0.75 4.62 5.23 2gl1A10 PHE 15 HB2 0.05 -0.03 0.00 -0.04 3.15 3.13 2gl1A10 PHE 15 HB3 0.04 0.02 0.05 -0.04 3.06 3.13 2gl1A10 PHE 15 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.19 2gl1A10 PHE 15 HE2 -0.04 0.03 -0.06 -0.04 7.38 7.27 2gl1A10 PHE 15 HZ -0.03 0.01 -0.05 -0.04 7.32 7.20 2gl1A10 THR 16 H 0.15 0.04 0.11 -0.55 8.28 8.04 2gl1A10 THR 16 HA 0.10 0.22 0.69 -0.75 4.39 4.64 2gl1A10 THR 16 HB 0.11 -0.04 0.01 -0.04 4.32 4.35 2gl1A10 THR 16 HG23 0.06 -0.06 0.03 -0.04 1.22 1.20 2gl1A10 THR 17 H 0.05 0.31 0.16 -0.55 8.28 8.25 2gl1A10 THR 17 HA 0.01 0.01 0.38 -0.75 4.39 4.03 2gl1A10 THR 17 HB 0.02 0.05 0.22 -0.04 4.32 4.57 2gl1A10 THR 17 HG23 0.01 0.08 0.11 -0.04 1.22 1.38 2gl1A10 GLY 18 H 0.04 0.14 -0.16 -0.55 8.43 7.90 2gl1A10 GLY 18 HA2 0.03 0.10 0.36 -0.51 4.01 3.98 2gl1A10 GLY 18 HA3 0.04 0.12 0.29 -0.51 4.01 3.95 2gl1A10 SER 19 H 0.05 0.29 -0.36 -0.55 8.46 7.90 2gl1A10 SER 19 HA 0.08 0.12 0.34 -0.75 4.49 4.28 2gl1A10 SER 19 HB2 0.10 0.04 0.06 -0.04 3.95 4.11 2gl1A10 SER 19 HB3 0.16 0.07 0.06 -0.04 3.93 4.18 2gl1A10 CYS 20 H -0.01 0.21 -0.37 -0.55 8.50 7.78 2gl1A10 CYS 20 HA -0.19 0.12 0.44 -0.75 4.58 4.20 2gl1A10 CYS 20 HB2 -0.18 -0.01 -0.14 -0.04 2.97 2.59 2gl1A10 CYS 20 HB3 -0.04 0.14 -0.12 -0.04 2.97 2.91 2gl1A10 ASP 21 H 0.01 0.78 0.06 -0.55 8.40 8.70 2gl1A10 ASP 21 HA 0.03 -0.09 0.33 -0.75 4.63 4.14 2gl1A10 ASP 21 HB2 0.02 0.27 0.24 -0.04 2.71 3.20 2gl1A10 ASP 21 HB3 0.02 -0.00 0.16 -0.04 2.70 2.84 2gl1A10 ASP 22 H 0.04 0.45 -0.12 -0.55 8.40 8.23 2gl1A10 ASP 22 HA 0.02 0.07 0.38 -0.75 4.63 4.35 2gl1A10 ASP 22 HB2 0.04 0.05 0.14 -0.04 2.71 2.89 2gl1A10 ASP 22 HB3 0.07 0.05 0.07 -0.04 2.70 2.85 2gl1A10 HIS 23 H 0.13 0.21 -0.51 -0.55 8.41 7.71 2gl1A10 HIS 23 HA 0.01 0.01 0.34 -0.75 4.63 4.23 2gl1A10 HIS 23 HB2 0.09 0.09 0.13 -0.04 3.26 3.54 2gl1A10 HIS 23 HB3 0.00 0.15 0.21 -0.04 3.20 3.52 2gl1A10 HIS 23 HD2 -0.01 -0.00 -0.17 -0.04 6.97 6.75 2gl1A10 HIS 23 HE1 0.07 0.07 -0.24 -0.04 7.75 7.61 2gl1A10 CYS 24 H 0.08 0.72 -0.11 -0.55 8.50 8.64 2gl1A10 CYS 24 HA -0.08 -0.05 0.32 -0.75 4.58 4.02 2gl1A10 CYS 24 HB2 0.02 0.03 -0.30 -0.04 2.97 2.69 2gl1A10 CYS 24 HB3 0.02 0.03 -0.17 -0.04 2.97 2.81 2gl1A10 LYS 25 H -0.02 0.45 -0.34 -0.55 8.42 7.95 2gl1A10 LYS 25 HA -0.02 0.30 0.42 -0.75 4.32 4.27 2gl1A10 LYS 25 HB2 -0.01 -0.01 0.19 -0.04 1.87 2.00 2gl1A10 LYS 25 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.71 2gl1A10 LYS 25 HG2 0.01 0.28 -0.02 -0.04 1.46 1.69 2gl1A10 LYS 25 HG3 0.01 -0.09 -0.08 -0.04 1.46 1.26 2gl1A10 LYS 25 HD2 0.01 -0.11 -0.11 -0.04 1.69 1.44 2gl1A10 LYS 25 HD3 0.01 -0.03 0.00 -0.04 1.68 1.63 2gl1A10 LYS 25 HE2 0.01 0.14 0.11 -0.04 2.99 3.21 2gl1A10 LYS 25 HE3 0.01 -0.16 0.14 -0.04 2.99 2.95 2gl1A10 ASN 26 H -0.07 0.70 0.11 -0.55 8.53 8.72 2gl1A10 ASN 26 HA -0.09 0.05 0.34 -0.75 4.76 4.30 2gl1A10 ASN 26 HB2 -0.03 -0.05 0.14 -0.04 2.88 2.90 2gl1A10 ASN 26 HB3 -0.07 0.00 0.18 -0.04 2.79 2.86 2gl1A10 ASN 26 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 2gl1A10 ASN 26 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.61 2gl1A10 LYS 27 H -0.27 0.40 0.06 -0.55 8.42 8.06 2gl1A10 LYS 27 HA -0.29 0.15 0.46 -0.75 4.32 3.88 2gl1A10 LYS 27 HB2 -0.19 -0.06 0.07 -0.04 1.87 1.65 2gl1A10 LYS 27 HB3 -0.54 0.03 0.11 -0.04 1.79 1.34 2gl1A10 LYS 27 HG2 -0.06 -0.04 -0.02 -0.04 1.46 1.30 2gl1A10 LYS 27 HG3 -0.14 -0.01 -0.09 -0.04 1.46 1.18 2gl1A10 LYS 27 HD2 -0.08 0.07 0.09 -0.04 1.69 1.73 2gl1A10 LYS 27 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.54 2gl1A10 LYS 27 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2gl1A10 LYS 27 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2gl1A10 GLU 28 H -0.34 0.37 0.01 -0.55 8.60 8.10 2gl1A10 GLU 28 HA -0.12 0.24 0.84 -0.75 4.29 4.50 2gl1A10 GLU 28 HB2 -0.11 0.00 0.12 -0.04 2.09 2.06 2gl1A10 GLU 28 HB3 -0.04 -0.01 0.15 -0.04 1.99 2.04 2gl1A10 GLU 28 HG2 -0.16 0.12 -0.22 -0.04 2.34 2.03 2gl1A10 GLU 28 HG3 -0.49 0.05 -0.11 -0.04 2.34 1.75 2gl1A10 HIS 29 H -0.30 0.03 -0.49 -0.55 8.41 7.10 2gl1A10 HIS 29 HA -0.02 0.34 0.34 -0.75 4.63 4.54 2gl1A10 HIS 29 HB2 -0.02 0.07 -0.19 -0.04 3.26 3.09 2gl1A10 HIS 29 HB3 -0.01 -0.09 0.19 -0.04 3.20 3.25 2gl1A10 HIS 29 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.94 2gl1A10 HIS 29 HE1 -0.02 -0.10 0.03 -0.04 7.75 7.63 2gl1A10 LEU 30 H -0.00 0.59 -0.12 -0.55 8.37 8.29 2gl1A10 LEU 30 HA 0.04 0.17 0.82 -0.75 4.35 4.63 2gl1A10 LEU 30 HB2 0.02 -0.07 -0.06 -0.04 1.64 1.49 2gl1A10 LEU 30 HB3 0.03 0.00 0.14 -0.04 1.64 1.78 2gl1A10 LEU 30 HG 0.02 0.19 -0.20 -0.04 1.64 1.62 2gl1A10 LEU 30 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.74 2gl1A10 LEU 30 HD23 0.03 0.01 -0.07 -0.04 0.89 0.83 2gl1A10 ARG 31 H 0.03 0.38 0.35 -0.55 8.46 8.66 2gl1A10 ARG 31 HA 0.02 0.06 0.32 -0.75 4.34 3.98 2gl1A10 ARG 31 HB2 0.02 -0.14 -0.02 -0.04 1.90 1.71 2gl1A10 ARG 31 HB3 0.02 -0.01 -0.05 -0.04 1.80 1.72 2gl1A10 ARG 31 HG2 0.02 -0.02 -0.29 -0.04 1.67 1.33 2gl1A10 ARG 31 HG3 0.01 0.02 -0.05 -0.04 1.67 1.61 2gl1A10 ARG 31 HD2 0.01 0.01 -0.16 -0.04 3.22 3.04 2gl1A10 ARG 31 HD3 0.01 -0.05 -0.20 -0.04 3.22 2.94 2gl1A10 SER 32 H 0.03 0.34 0.21 -0.55 8.46 8.49 2gl1A10 SER 32 HA 0.02 0.18 0.57 -0.75 4.49 4.50 2gl1A10 SER 32 HB2 0.02 -0.05 -0.11 -0.04 3.95 3.77 2gl1A10 SER 32 HB3 0.02 -0.05 0.11 -0.04 3.93 3.96 2gl1A10 GLY 33 H 0.02 0.23 0.20 -0.55 8.43 8.34 2gl1A10 GLY 33 HA2 0.06 0.32 0.97 -0.51 4.01 4.85 2gl1A10 GLY 33 HA3 0.03 0.00 -0.04 -0.51 4.01 3.49 2gl1A10 ARG 34 H 0.09 0.91 0.36 -0.55 8.46 9.26 2gl1A10 ARG 34 HA 0.02 0.03 0.90 -0.75 4.34 4.54 2gl1A10 ARG 34 HB2 0.02 0.05 -0.02 -0.04 1.90 1.90 2gl1A10 ARG 34 HB3 -0.01 0.05 -0.07 -0.04 1.80 1.73 2gl1A10 ARG 34 HG2 0.00 -0.03 0.07 -0.04 1.67 1.67 2gl1A10 ARG 34 HG3 0.01 0.00 -0.43 -0.04 1.67 1.21 2gl1A10 ARG 34 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.10 2gl1A10 ARG 34 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 2gl1A10 CYS 35 H 0.02 0.15 0.16 -0.55 8.50 8.28 2gl1A10 CYS 35 HA 0.05 0.29 0.89 -0.75 4.58 5.05 2gl1A10 CYS 35 HB2 0.01 -0.10 -0.34 -0.04 2.97 2.50 2gl1A10 CYS 35 HB3 0.03 -0.01 0.01 -0.04 2.97 2.96 2gl1A10 ARG 36 H 0.14 0.39 0.21 -0.55 8.46 8.65 2gl1A10 ARG 36 HA -0.09 0.27 0.90 -0.75 4.34 4.67 2gl1A10 ARG 36 HB2 0.03 0.04 0.06 -0.04 1.90 1.99 2gl1A10 ARG 36 HB3 -0.20 -0.08 0.15 -0.04 1.80 1.63 2gl1A10 ARG 36 HG2 -0.23 0.05 -0.09 -0.04 1.67 1.36 2gl1A10 ARG 36 HG3 -0.11 -0.04 -0.38 -0.04 1.67 1.10 2gl1A10 ARG 36 HD2 -0.63 0.03 -0.10 -0.04 3.22 2.47 2gl1A10 ARG 36 HD3 -1.89 0.02 -0.09 -0.04 3.22 1.23 2gl1A10 ASP 37 H -0.17 0.20 0.14 -0.55 8.40 8.03 2gl1A10 ASP 37 HA -0.57 0.14 0.29 -0.75 4.63 3.73 2gl1A10 ASP 37 HB2 -0.25 0.07 0.11 -0.04 2.71 2.60 2gl1A10 ASP 37 HB3 -0.18 0.02 0.12 -0.04 2.70 2.62 2gl1A10 ASP 38 H -0.09 -0.01 -0.41 -0.55 8.40 7.34 2gl1A10 ASP 38 HA -0.02 0.12 0.43 -0.75 4.63 4.41 2gl1A10 ASP 38 HB2 0.26 -0.12 -0.06 -0.04 2.71 2.76 2gl1A10 ASP 38 HB3 0.14 0.08 -0.01 -0.04 2.70 2.87 2gl1A10 PHE 39 H -0.29 0.42 -0.38 -0.55 8.34 7.54 2gl1A10 PHE 39 HA -0.02 0.08 0.26 -0.75 4.62 4.18 2gl1A10 PHE 39 HB2 -0.04 0.19 0.21 -0.04 3.15 3.46 2gl1A10 PHE 39 HB3 -0.14 0.02 0.28 -0.04 3.06 3.18 2gl1A10 PHE 39 HD2 -0.01 0.04 -0.07 -0.04 7.28 7.20 2gl1A10 PHE 39 HE2 0.03 -0.05 -0.00 -0.04 7.38 7.31 2gl1A10 PHE 39 HZ 0.02 -0.05 0.01 -0.04 7.32 7.26 2gl1A10 ARG 40 H 0.09 0.01 -0.16 -0.55 8.46 7.84 2gl1A10 ARG 40 HA -0.00 0.27 0.86 -0.75 4.34 4.72 2gl1A10 ARG 40 HB2 -0.03 -0.13 -0.11 -0.04 1.90 1.60 2gl1A10 ARG 40 HB3 -0.24 0.08 -0.03 -0.04 1.80 1.56 2gl1A10 ARG 40 HG2 0.03 0.15 -0.44 -0.04 1.67 1.38 2gl1A10 ARG 40 HG3 -0.05 -0.02 -0.09 -0.04 1.67 1.46 2gl1A10 ARG 40 HD2 0.02 0.16 0.10 -0.04 3.22 3.45 2gl1A10 ARG 40 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2gl1A10 CYS 41 H -0.21 0.30 0.10 -0.55 8.50 8.14 2gl1A10 CYS 41 HA -0.13 0.10 0.65 -0.75 4.58 4.45 2gl1A10 CYS 41 HB2 -1.02 0.01 -0.02 -0.04 2.97 1.90 2gl1A10 CYS 41 HB3 -0.56 0.07 0.16 -0.04 2.97 2.60 2gl1A10 TRP 42 H 0.19 0.71 0.37 -0.55 7.97 8.69 2gl1A10 TRP 42 HA -0.04 0.23 0.98 -0.75 4.62 5.04 2gl1A10 TRP 42 HB2 -0.05 0.01 0.15 -0.04 3.23 3.30 2gl1A10 TRP 42 HB3 -0.03 0.03 -0.14 -0.04 3.23 3.04 2gl1A10 TRP 42 HD1 -0.07 0.09 -0.07 -0.04 7.22 7.12 2gl1A10 TRP 42 HE1 -0.06 -0.09 -0.09 -0.04 10.20 9.92 2gl1A10 TRP 42 HE3 -0.02 0.01 -0.59 -0.04 7.59 6.95 2gl1A10 TRP 42 HZ2 -0.03 -0.00 -0.06 -0.04 7.44 7.31 2gl1A10 TRP 42 HZ3 -0.01 0.23 -0.09 -0.04 7.13 7.21 2gl1A10 TRP 42 HH2 -0.02 0.03 -0.03 -0.04 7.19 7.13 2gl1A10 CYS 43 H 0.08 0.63 0.27 -0.55 8.50 8.93 2gl1A10 CYS 43 HA 0.08 0.14 1.02 -0.75 4.58 5.06 2gl1A10 CYS 43 HB2 0.04 0.04 0.03 -0.04 2.97 3.04 2gl1A10 CYS 43 HB3 0.04 0.11 0.01 -0.04 2.97 3.08 2gl1A10 THR 44 H 0.06 0.61 0.31 -0.55 8.28 8.71 2gl1A10 THR 44 HA 0.08 0.17 0.76 -0.75 4.39 4.65 2gl1A10 THR 44 HB 0.03 -0.10 -0.01 -0.04 4.32 4.21 2gl1A10 THR 44 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 2gl1A10 ARG 45 H 0.05 0.81 0.40 -0.55 8.46 9.16 2gl1A10 ARG 45 HA 0.03 -0.02 0.89 -0.75 4.34 4.49 2gl1A10 ARG 45 HB2 0.03 0.06 0.13 -0.04 1.90 2.08 2gl1A10 ARG 45 HB3 0.04 0.00 -0.10 -0.04 1.80 1.70 2gl1A10 ARG 45 HG2 0.04 0.13 0.04 -0.04 1.67 1.85 2gl1A10 ARG 45 HG3 0.03 0.05 -0.50 -0.04 1.67 1.21 2gl1A10 ARG 45 HD2 0.03 -0.03 -0.12 -0.04 3.22 3.06 2gl1A10 ARG 45 HD3 0.03 0.04 -0.06 -0.04 3.22 3.19 2gl1A10 ASN 46 H 0.02 0.16 0.19 -0.55 8.53 8.36 2gl1A10 ASN 46 HA 0.01 0.21 0.94 -0.75 4.76 5.16 2gl1A10 ASN 46 HB2 0.01 -0.01 0.20 -0.04 2.88 3.04 2gl1A10 ASN 46 HB3 0.01 0.07 0.06 -0.04 2.79 2.89 2gl1A10 ASN 46 HD21 0.01 0.03 0.04 -0.04 7.03 7.06 2gl1A10 ASN 46 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 2gl1A10 CYS 47 H 0.01 0.89 0.22 -0.55 8.50 9.07 2gl1A10 CYS 47 HA 0.01 0.20 0.70 -0.75 4.58 4.74 2gl1A10 CYS 47 HB2 0.01 -0.01 -0.03 -0.04 2.97 2.90 2gl1A10 CYS 47 HB3 0.02 0.00 -0.22 -0.04 2.97 2.73