============================================================================= 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 -1.231 -4.558 -5.779 -99.200 -91.000 PHE 15 1.000 -2.941 0.496 -14.080 -99.200 -91.000 HIS 23 0.900 -1.927 -6.517 -1.152 -99.200 -91.000 HIS 29 0.900 -2.995 -9.538 8.338 -99.200 -91.000 PHE 39 1.000 1.593 4.586 -13.486 -99.200 -91.000 TRP 42 1.040 4.015 3.676 -2.805 -99.200 -91.000 TRP6 42 1.020 6.063 4.125 -1.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gl1A11 LYS 1 HA -0.00 -0.02 0.19 -0.75 4.32 3.73 2gl1A11 LYS 1 HB2 0.00 -0.03 -0.17 -0.04 1.87 1.63 2gl1A11 LYS 1 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.80 2gl1A11 LYS 1 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 2gl1A11 LYS 1 HG3 0.00 0.02 0.03 -0.04 1.46 1.48 2gl1A11 LYS 1 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2gl1A11 LYS 1 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 2gl1A11 LYS 1 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2gl1A11 LYS 1 HE3 0.00 -0.05 0.01 -0.04 2.99 2.90 2gl1A11 THR 2 H -0.00 0.17 0.12 -0.55 8.28 8.02 2gl1A11 THR 2 HA 0.01 0.29 1.14 -0.75 4.39 5.08 2gl1A11 THR 2 HB 0.00 -0.02 -0.07 -0.04 4.32 4.19 2gl1A11 THR 2 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 2gl1A11 CYS 3 H 0.02 0.91 0.33 -0.55 8.50 9.21 2gl1A11 CYS 3 HA 0.03 0.15 0.98 -0.75 4.58 4.98 2gl1A11 CYS 3 HB2 0.03 0.05 -0.00 -0.04 2.97 3.00 2gl1A11 CYS 3 HB3 0.05 0.02 -0.03 -0.04 2.97 2.96 2gl1A11 GLU 4 H 0.08 0.23 0.15 -0.55 8.60 8.52 2gl1A11 GLU 4 HA 0.15 0.33 1.08 -0.75 4.29 5.09 2gl1A11 GLU 4 HB2 0.03 -0.04 -0.22 -0.04 2.09 1.82 2gl1A11 GLU 4 HB3 0.03 -0.01 0.00 -0.04 1.99 1.98 2gl1A11 GLU 4 HG2 0.45 -0.02 -0.27 -0.04 2.34 2.46 2gl1A11 GLU 4 HG3 0.19 0.05 -0.50 -0.04 2.34 2.05 2gl1A11 ASN 5 H 0.25 0.76 0.33 -0.55 8.53 9.32 2gl1A11 ASN 5 HA 0.19 0.09 0.65 -0.75 4.76 4.93 2gl1A11 ASN 5 HB2 0.08 0.03 -0.20 -0.04 2.88 2.75 2gl1A11 ASN 5 HB3 0.02 0.05 -0.05 -0.04 2.79 2.76 2gl1A11 ASN 5 HD21 0.07 0.06 0.06 -0.04 7.03 7.18 2gl1A11 ASN 5 HD22 -0.02 -0.01 0.06 -0.04 7.74 7.73 2gl1A11 LEU 6 H -0.48 0.15 0.16 -0.55 8.37 7.66 2gl1A11 LEU 6 HA -0.79 0.14 0.54 -0.75 4.35 3.48 2gl1A11 LEU 6 HB2 -0.39 -0.02 0.14 -0.04 1.64 1.33 2gl1A11 LEU 6 HB3 -0.42 0.12 -0.02 -0.04 1.64 1.29 2gl1A11 LEU 6 HG -1.54 -0.07 0.04 -0.04 1.64 0.03 2gl1A11 LEU 6 HD13 -0.33 0.01 0.00 -0.04 0.93 0.58 2gl1A11 LEU 6 HD23 -1.16 0.01 -0.10 -0.04 0.89 -0.39 2gl1A11 ALA 7 H -0.22 0.79 0.36 -0.55 8.40 8.77 2gl1A11 ALA 7 HA 0.02 0.07 0.63 -0.75 4.34 4.30 2gl1A11 ALA 7 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 2gl1A11 ASN 8 H 0.01 0.24 0.25 -0.55 8.53 8.49 2gl1A11 ASN 8 HA -0.02 0.19 0.46 -0.75 4.76 4.64 2gl1A11 ASN 8 HB2 -0.01 0.01 0.13 -0.04 2.88 2.97 2gl1A11 ASN 8 HB3 -0.04 0.03 0.06 -0.04 2.79 2.81 2gl1A11 ASN 8 HD21 -0.02 0.11 0.11 -0.04 7.03 7.18 2gl1A11 ASN 8 HD22 0.00 0.03 0.04 -0.04 7.74 7.76 2gl1A11 THR 9 H 0.16 0.01 -0.31 -0.55 8.28 7.58 2gl1A11 THR 9 HA 0.06 0.28 0.92 -0.75 4.39 4.90 2gl1A11 THR 9 HB 0.17 -0.02 -0.06 -0.04 4.32 4.37 2gl1A11 THR 9 HG23 0.06 0.01 0.06 -0.04 1.22 1.32 2gl1A11 TYR 10 H 0.12 0.28 -0.50 -0.55 8.29 7.64 2gl1A11 TYR 10 HA -0.25 0.16 0.92 -0.75 4.56 4.64 2gl1A11 TYR 10 HB2 -0.91 -0.10 -0.04 -0.04 3.06 1.96 2gl1A11 TYR 10 HB3 -0.23 0.09 0.17 -0.04 2.98 2.96 2gl1A11 TYR 10 HD2 -0.57 -0.00 -0.22 -0.04 7.15 6.31 2gl1A11 TYR 10 HE2 -0.10 0.14 -0.27 -0.04 6.85 6.57 2gl1A11 ARG 11 H -0.35 0.22 0.10 -0.55 8.46 7.88 2gl1A11 ARG 11 HA -0.02 0.22 1.04 -0.75 4.34 4.82 2gl1A11 ARG 11 HB2 -0.05 -0.02 0.05 -0.04 1.90 1.83 2gl1A11 ARG 11 HB3 -0.05 0.06 -0.16 -0.04 1.80 1.60 2gl1A11 ARG 11 HG2 -0.12 0.01 0.03 -0.04 1.67 1.54 2gl1A11 ARG 11 HG3 -0.11 -0.00 -0.06 -0.04 1.67 1.45 2gl1A11 ARG 11 HD2 -0.04 0.03 -0.06 -0.04 3.22 3.11 2gl1A11 ARG 11 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 2gl1A11 GLY 12 H -0.00 0.12 0.08 -0.55 8.43 8.08 2gl1A11 GLY 12 HA2 -0.01 0.01 0.33 -0.51 4.01 3.82 2gl1A11 GLY 12 HA3 -0.06 0.24 0.88 -0.51 4.01 4.56 2gl1A11 PRO 13 HA -0.04 0.24 0.58 -0.51 4.44 4.71 2gl1A11 PRO 13 HB2 -0.16 -0.03 -0.03 -0.04 2.28 2.03 2gl1A11 PRO 13 HB3 -0.19 0.06 0.12 -0.04 2.02 1.97 2gl1A11 PRO 13 HG2 0.09 0.02 0.08 -0.04 2.03 2.18 2gl1A11 PRO 13 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2gl1A11 PRO 13 HD2 0.07 0.11 0.20 -0.04 3.68 4.02 2gl1A11 PRO 13 HD3 0.02 0.07 0.21 -0.04 3.65 3.90 2gl1A11 CYS 14 H -0.15 0.82 0.27 -0.55 8.50 8.90 2gl1A11 CYS 14 HA 0.02 0.14 0.80 -0.75 4.58 4.79 2gl1A11 CYS 14 HB2 -0.24 0.05 -0.19 -0.04 2.97 2.55 2gl1A11 CYS 14 HB3 -0.13 -0.00 -0.47 -0.04 2.97 2.32 2gl1A11 PHE 15 H 0.13 0.10 0.10 -0.55 8.34 8.12 2gl1A11 PHE 15 HA 0.07 0.25 0.82 -0.75 4.62 5.00 2gl1A11 PHE 15 HB2 0.07 0.00 -0.02 -0.04 3.15 3.16 2gl1A11 PHE 15 HB3 0.07 0.00 0.11 -0.04 3.06 3.21 2gl1A11 PHE 15 HD2 0.15 0.00 -0.09 -0.04 7.28 7.30 2gl1A11 PHE 15 HE2 0.13 0.02 -0.08 -0.04 7.38 7.41 2gl1A11 PHE 15 HZ 0.02 0.00 -0.06 -0.04 7.32 7.24 2gl1A11 THR 16 H 0.08 0.08 0.04 -0.55 8.28 7.93 2gl1A11 THR 16 HA 0.06 0.22 0.76 -0.75 4.39 4.67 2gl1A11 THR 16 HB 0.09 -0.03 0.05 -0.04 4.32 4.38 2gl1A11 THR 16 HG23 0.04 -0.05 -0.00 -0.04 1.22 1.17 2gl1A11 THR 17 H 0.01 0.30 0.16 -0.55 8.28 8.20 2gl1A11 THR 17 HA -0.01 -0.03 0.44 -0.75 4.39 4.03 2gl1A11 THR 17 HB 0.00 0.02 0.21 -0.04 4.32 4.51 2gl1A11 THR 17 HG23 -0.01 -0.02 0.14 -0.04 1.22 1.29 2gl1A11 GLY 18 H 0.02 0.15 -0.02 -0.55 8.43 8.03 2gl1A11 GLY 18 HA2 0.02 0.12 0.37 -0.51 4.01 4.00 2gl1A11 GLY 18 HA3 0.02 0.13 0.31 -0.51 4.01 3.97 2gl1A11 SER 19 H 0.04 0.11 -0.56 -0.55 8.46 7.50 2gl1A11 SER 19 HA 0.07 0.12 0.40 -0.75 4.49 4.34 2gl1A11 SER 19 HB2 0.08 0.11 0.07 -0.04 3.95 4.16 2gl1A11 SER 19 HB3 0.13 0.07 0.04 -0.04 3.93 4.13 2gl1A11 CYS 20 H -0.00 0.27 -0.34 -0.55 8.50 7.88 2gl1A11 CYS 20 HA -0.10 0.12 0.51 -0.75 4.58 4.36 2gl1A11 CYS 20 HB2 -0.19 0.00 -0.11 -0.04 2.97 2.63 2gl1A11 CYS 20 HB3 -0.04 0.15 -0.19 -0.04 2.97 2.85 2gl1A11 ASP 21 H 0.02 0.59 -0.02 -0.55 8.40 8.45 2gl1A11 ASP 21 HA 0.03 -0.08 0.39 -0.75 4.63 4.21 2gl1A11 ASP 21 HB2 0.02 0.22 0.24 -0.04 2.71 3.15 2gl1A11 ASP 21 HB3 0.02 0.01 0.20 -0.04 2.70 2.89 2gl1A11 ASP 22 H 0.05 0.58 -0.16 -0.55 8.40 8.32 2gl1A11 ASP 22 HA 0.03 0.03 0.37 -0.75 4.63 4.30 2gl1A11 ASP 22 HB2 0.05 0.02 0.13 -0.04 2.71 2.86 2gl1A11 ASP 22 HB3 0.08 0.09 0.12 -0.04 2.70 2.95 2gl1A11 HIS 23 H 0.16 0.28 -0.49 -0.55 8.41 7.81 2gl1A11 HIS 23 HA 0.03 0.03 0.34 -0.75 4.63 4.28 2gl1A11 HIS 23 HB2 0.18 0.06 0.11 -0.04 3.26 3.58 2gl1A11 HIS 23 HB3 0.06 0.10 0.19 -0.04 3.20 3.52 2gl1A11 HIS 23 HD2 0.04 -0.03 -0.19 -0.04 6.97 6.75 2gl1A11 HIS 23 HE1 0.05 0.28 -0.30 -0.04 7.75 7.74 2gl1A11 CYS 24 H 0.10 0.73 -0.06 -0.55 8.50 8.72 2gl1A11 CYS 24 HA -0.07 -0.04 0.27 -0.75 4.58 3.98 2gl1A11 CYS 24 HB2 0.03 -0.02 -0.30 -0.04 2.97 2.65 2gl1A11 CYS 24 HB3 0.02 0.03 -0.13 -0.04 2.97 2.85 2gl1A11 LYS 25 H -0.02 0.62 -0.27 -0.55 8.42 8.19 2gl1A11 LYS 25 HA -0.02 0.30 0.42 -0.75 4.32 4.27 2gl1A11 LYS 25 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 2gl1A11 LYS 25 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 2gl1A11 LYS 25 HG2 0.01 0.27 0.00 -0.04 1.46 1.69 2gl1A11 LYS 25 HG3 0.01 -0.13 -0.07 -0.04 1.46 1.23 2gl1A11 LYS 25 HD2 0.01 -0.10 -0.07 -0.04 1.69 1.50 2gl1A11 LYS 25 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2gl1A11 LYS 25 HE2 0.01 -0.14 0.11 -0.04 2.99 2.93 2gl1A11 LYS 25 HE3 0.01 -0.10 0.02 -0.04 2.99 2.89 2gl1A11 ASN 26 H -0.07 0.47 0.02 -0.55 8.53 8.40 2gl1A11 ASN 26 HA -0.09 0.09 0.35 -0.75 4.76 4.36 2gl1A11 ASN 26 HB2 -0.03 -0.07 0.11 -0.04 2.88 2.86 2gl1A11 ASN 26 HB3 -0.05 0.16 0.19 -0.04 2.79 3.05 2gl1A11 ASN 26 HD21 -0.05 0.01 -0.13 -0.04 7.03 6.82 2gl1A11 ASN 26 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.56 2gl1A11 LYS 27 H -0.25 0.42 0.03 -0.55 8.42 8.07 2gl1A11 LYS 27 HA -0.27 0.16 0.71 -0.75 4.32 4.17 2gl1A11 LYS 27 HB2 -0.17 -0.06 0.06 -0.04 1.87 1.66 2gl1A11 LYS 27 HB3 -0.60 0.09 0.15 -0.04 1.79 1.39 2gl1A11 LYS 27 HG2 -0.09 -0.01 -0.03 -0.04 1.46 1.28 2gl1A11 LYS 27 HG3 -0.21 -0.01 -0.23 -0.04 1.46 0.96 2gl1A11 LYS 27 HD2 -0.10 0.06 0.13 -0.04 1.69 1.74 2gl1A11 LYS 27 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.58 2gl1A11 LYS 27 HE2 0.01 0.00 0.01 -0.04 2.99 2.96 2gl1A11 LYS 27 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2gl1A11 GLU 28 H -0.34 0.35 -0.02 -0.55 8.60 8.04 2gl1A11 GLU 28 HA -0.13 0.23 0.74 -0.75 4.29 4.38 2gl1A11 GLU 28 HB2 -0.10 -0.01 0.08 -0.04 2.09 2.01 2gl1A11 GLU 28 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.01 2gl1A11 GLU 28 HG2 -0.15 0.12 -0.28 -0.04 2.34 1.98 2gl1A11 GLU 28 HG3 -0.49 0.02 -0.18 -0.04 2.34 1.65 2gl1A11 HIS 29 H -0.34 0.07 -0.46 -0.55 8.41 7.13 2gl1A11 HIS 29 HA -0.02 0.29 0.36 -0.75 4.63 4.50 2gl1A11 HIS 29 HB2 -0.02 0.07 -0.16 -0.04 3.26 3.11 2gl1A11 HIS 29 HB3 -0.01 -0.08 0.17 -0.04 3.20 3.24 2gl1A11 HIS 29 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.92 2gl1A11 HIS 29 HE1 -0.02 -0.07 0.01 -0.04 7.75 7.63 2gl1A11 LEU 30 H -0.01 0.58 -0.17 -0.55 8.37 8.23 2gl1A11 LEU 30 HA 0.04 0.19 0.89 -0.75 4.35 4.71 2gl1A11 LEU 30 HB2 0.02 -0.04 -0.06 -0.04 1.64 1.52 2gl1A11 LEU 30 HB3 0.03 -0.12 0.11 -0.04 1.64 1.62 2gl1A11 LEU 30 HG 0.02 0.27 -0.17 -0.04 1.64 1.71 2gl1A11 LEU 30 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.80 2gl1A11 LEU 30 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 2gl1A11 ARG 31 H 0.03 0.22 0.27 -0.55 8.46 8.43 2gl1A11 ARG 31 HA 0.02 0.09 0.34 -0.75 4.34 4.03 2gl1A11 ARG 31 HB2 0.02 -0.11 0.28 -0.04 1.90 2.05 2gl1A11 ARG 31 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 2gl1A11 ARG 31 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 2gl1A11 ARG 31 HG3 0.01 -0.07 -0.05 -0.04 1.67 1.53 2gl1A11 ARG 31 HD2 0.01 -0.06 -0.20 -0.04 3.22 2.93 2gl1A11 ARG 31 HD3 0.01 0.05 -0.31 -0.04 3.22 2.94 2gl1A11 SER 32 H 0.03 0.45 0.26 -0.55 8.46 8.65 2gl1A11 SER 32 HA 0.02 0.20 0.64 -0.75 4.49 4.60 2gl1A11 SER 32 HB2 0.02 -0.06 -0.07 -0.04 3.95 3.80 2gl1A11 SER 32 HB3 0.01 -0.08 0.13 -0.04 3.93 3.96 2gl1A11 GLY 33 H 0.02 0.26 0.20 -0.55 8.43 8.36 2gl1A11 GLY 33 HA2 0.06 0.27 0.91 -0.51 4.01 4.74 2gl1A11 GLY 33 HA3 0.04 0.04 -0.06 -0.51 4.01 3.52 2gl1A11 ARG 34 H 0.08 0.99 0.39 -0.55 8.46 9.36 2gl1A11 ARG 34 HA 0.00 0.11 0.99 -0.75 4.34 4.69 2gl1A11 ARG 34 HB2 -0.00 0.04 -0.05 -0.04 1.90 1.85 2gl1A11 ARG 34 HB3 -0.03 0.01 -0.07 -0.04 1.80 1.67 2gl1A11 ARG 34 HG2 -0.01 0.02 0.01 -0.04 1.67 1.64 2gl1A11 ARG 34 HG3 0.00 -0.05 -0.42 -0.04 1.67 1.16 2gl1A11 ARG 34 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 2gl1A11 ARG 34 HD3 -0.03 0.03 -0.10 -0.04 3.22 3.08 2gl1A11 CYS 35 H -0.02 0.15 0.14 -0.55 8.50 8.22 2gl1A11 CYS 35 HA 0.00 0.29 0.94 -0.75 4.58 5.06 2gl1A11 CYS 35 HB2 -0.04 0.03 -0.48 -0.04 2.97 2.44 2gl1A11 CYS 35 HB3 -0.03 -0.05 -0.12 -0.04 2.97 2.73 2gl1A11 ARG 36 H 0.11 0.45 0.20 -0.55 8.46 8.67 2gl1A11 ARG 36 HA -0.13 0.23 0.75 -0.75 4.34 4.43 2gl1A11 ARG 36 HB2 -0.04 0.08 0.05 -0.04 1.90 1.95 2gl1A11 ARG 36 HB3 -0.24 -0.09 0.11 -0.04 1.80 1.54 2gl1A11 ARG 36 HG2 -0.30 0.05 -0.08 -0.04 1.67 1.29 2gl1A11 ARG 36 HG3 -0.21 -0.04 -0.29 -0.04 1.67 1.08 2gl1A11 ARG 36 HD2 -0.74 0.03 -0.11 -0.04 3.22 2.36 2gl1A11 ARG 36 HD3 -2.05 0.02 -0.11 -0.04 3.22 1.04 2gl1A11 ASP 37 H -0.16 0.23 0.15 -0.55 8.40 8.07 2gl1A11 ASP 37 HA -0.43 0.17 0.35 -0.75 4.63 3.97 2gl1A11 ASP 37 HB2 -0.11 0.02 0.05 -0.04 2.71 2.63 2gl1A11 ASP 37 HB3 -0.15 0.07 0.16 -0.04 2.70 2.73 2gl1A11 ASP 38 H -0.04 -0.06 -0.72 -0.55 8.40 7.04 2gl1A11 ASP 38 HA 0.15 0.17 0.53 -0.75 4.63 4.72 2gl1A11 ASP 38 HB2 0.45 -0.07 -0.09 -0.04 2.71 2.96 2gl1A11 ASP 38 HB3 0.30 0.08 0.04 -0.04 2.70 3.07 2gl1A11 PHE 39 H -0.20 0.33 -0.30 -0.55 8.34 7.62 2gl1A11 PHE 39 HA -0.12 0.19 0.31 -0.75 4.62 4.24 2gl1A11 PHE 39 HB2 -0.05 0.19 -0.01 -0.04 3.15 3.24 2gl1A11 PHE 39 HB3 -0.21 -0.11 0.24 -0.04 3.06 2.95 2gl1A11 PHE 39 HD2 -0.17 0.05 -0.14 -0.04 7.28 6.98 2gl1A11 PHE 39 HE2 0.12 -0.01 0.00 -0.04 7.38 7.45 2gl1A11 PHE 39 HZ 0.07 -0.03 0.00 -0.04 7.32 7.32 2gl1A11 ARG 40 H 0.12 -0.01 -0.35 -0.55 8.46 7.67 2gl1A11 ARG 40 HA -0.05 0.28 1.01 -0.75 4.34 4.82 2gl1A11 ARG 40 HB2 -0.08 -0.08 -0.13 -0.04 1.90 1.56 2gl1A11 ARG 40 HB3 -0.20 0.05 0.04 -0.04 1.80 1.65 2gl1A11 ARG 40 HG2 -0.00 0.10 -0.16 -0.04 1.67 1.57 2gl1A11 ARG 40 HG3 0.04 0.13 -0.23 -0.04 1.67 1.57 2gl1A11 ARG 40 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.10 2gl1A11 ARG 40 HD3 -0.15 -0.06 -0.05 -0.04 3.22 2.92 2gl1A11 CYS 41 H -0.28 0.28 0.13 -0.55 8.50 8.09 2gl1A11 CYS 41 HA -0.16 0.12 0.70 -0.75 4.58 4.50 2gl1A11 CYS 41 HB2 -1.13 0.02 0.03 -0.04 2.97 1.85 2gl1A11 CYS 41 HB3 -0.69 0.08 0.19 -0.04 2.97 2.50 2gl1A11 TRP 42 H 0.18 0.76 0.40 -0.55 7.97 8.76 2gl1A11 TRP 42 HA -0.05 0.18 0.91 -0.75 4.62 4.91 2gl1A11 TRP 42 HB2 -0.06 -0.01 0.11 -0.04 3.23 3.22 2gl1A11 TRP 42 HB3 -0.04 0.04 -0.18 -0.04 3.23 3.01 2gl1A11 TRP 42 HD1 -0.09 0.14 -0.14 -0.04 7.22 7.09 2gl1A11 TRP 42 HE1 -0.04 -0.06 -0.12 -0.04 10.20 9.93 2gl1A11 TRP 42 HE3 -0.02 -0.01 -0.57 -0.04 7.59 6.95 2gl1A11 TRP 42 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.33 2gl1A11 TRP 42 HZ3 -0.01 0.23 -0.10 -0.04 7.13 7.21 2gl1A11 TRP 42 HH2 -0.01 0.04 -0.03 -0.04 7.19 7.14 2gl1A11 CYS 43 H 0.08 0.66 0.30 -0.55 8.50 8.99 2gl1A11 CYS 43 HA 0.08 0.12 1.03 -0.75 4.58 5.06 2gl1A11 CYS 43 HB2 0.05 0.03 0.06 -0.04 2.97 3.08 2gl1A11 CYS 43 HB3 0.05 0.10 0.04 -0.04 2.97 3.11 2gl1A11 THR 44 H 0.06 0.65 0.23 -0.55 8.28 8.67 2gl1A11 THR 44 HA 0.08 0.19 0.79 -0.75 4.39 4.69 2gl1A11 THR 44 HB 0.03 -0.09 -0.04 -0.04 4.32 4.18 2gl1A11 THR 44 HG23 0.02 0.02 -0.17 -0.04 1.22 1.05 2gl1A11 ARG 45 H 0.05 0.83 0.40 -0.55 8.46 9.18 2gl1A11 ARG 45 HA 0.03 0.03 0.73 -0.75 4.34 4.37 2gl1A11 ARG 45 HB2 0.03 0.06 0.15 -0.04 1.90 2.09 2gl1A11 ARG 45 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.74 2gl1A11 ARG 45 HG2 0.05 0.11 -0.01 -0.04 1.67 1.78 2gl1A11 ARG 45 HG3 0.03 0.00 -0.15 -0.04 1.67 1.51 2gl1A11 ARG 45 HD2 0.03 0.04 -0.04 -0.04 3.22 3.21 2gl1A11 ARG 45 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.11 2gl1A11 ASN 46 H 0.02 0.14 0.19 -0.55 8.53 8.33 2gl1A11 ASN 46 HA 0.01 0.24 0.75 -0.75 4.76 5.00 2gl1A11 ASN 46 HB2 0.01 -0.02 0.20 -0.04 2.88 3.02 2gl1A11 ASN 46 HB3 0.01 0.05 0.03 -0.04 2.79 2.84 2gl1A11 ASN 46 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2gl1A11 ASN 46 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 2gl1A11 CYS 47 H 0.01 0.78 0.17 -0.55 8.50 8.92 2gl1A11 CYS 47 HA 0.01 0.16 0.49 -0.75 4.58 4.49 2gl1A11 CYS 47 HB2 0.01 -0.01 -0.02 -0.04 2.97 2.90 2gl1A11 CYS 47 HB3 0.02 0.04 -0.24 -0.04 2.97 2.75