============================================================================= 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 -0.452 -4.071 -5.984 -99.200 -91.000 PHE 15 1.000 -4.683 -0.617 -13.966 -99.200 -91.000 HIS 23 0.900 -1.445 -6.306 -1.509 -99.200 -91.000 HIS 29 0.900 -4.246 -7.513 10.684 -99.200 -91.000 PHE 39 1.000 3.990 2.520 -12.484 -99.200 -91.000 TRP 42 1.040 3.682 4.369 -2.455 -99.200 -91.000 TRP6 42 1.020 5.566 5.098 -1.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gl1A8 LYS 1 HA 0.00 -0.07 0.16 -0.75 4.32 3.66 2gl1A8 LYS 1 HB2 0.01 0.06 -0.09 -0.04 1.87 1.81 2gl1A8 LYS 1 HB3 0.01 -0.11 0.09 -0.04 1.79 1.74 2gl1A8 LYS 1 HG2 0.00 -0.04 0.04 -0.04 1.46 1.43 2gl1A8 LYS 1 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 2gl1A8 LYS 1 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 2gl1A8 LYS 1 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2gl1A8 LYS 1 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 2gl1A8 LYS 1 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2gl1A8 THR 2 H 0.01 0.19 0.12 -0.55 8.28 8.05 2gl1A8 THR 2 HA 0.01 0.19 1.00 -0.75 4.39 4.84 2gl1A8 THR 2 HB 0.01 -0.03 -0.10 -0.04 4.32 4.16 2gl1A8 THR 2 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 2gl1A8 CYS 3 H 0.03 0.92 0.31 -0.55 8.50 9.21 2gl1A8 CYS 3 HA 0.05 0.15 0.97 -0.75 4.58 4.99 2gl1A8 CYS 3 HB2 0.04 0.04 0.06 -0.04 2.97 3.06 2gl1A8 CYS 3 HB3 0.06 0.01 -0.09 -0.04 2.97 2.91 2gl1A8 GLU 4 H 0.10 0.22 0.10 -0.55 8.60 8.48 2gl1A8 GLU 4 HA 0.15 0.28 0.91 -0.75 4.29 4.88 2gl1A8 GLU 4 HB2 0.06 -0.01 -0.09 -0.04 2.09 2.01 2gl1A8 GLU 4 HB3 0.10 -0.00 0.10 -0.04 1.99 2.15 2gl1A8 GLU 4 HG2 0.45 -0.03 -0.34 -0.04 2.34 2.37 2gl1A8 GLU 4 HG3 0.19 0.02 -0.45 -0.04 2.34 2.06 2gl1A8 ASN 5 H 0.16 0.87 0.22 -0.55 8.53 9.23 2gl1A8 ASN 5 HA 0.00 0.08 0.77 -0.75 4.76 4.86 2gl1A8 ASN 5 HB2 -0.00 0.06 -0.05 -0.04 2.88 2.85 2gl1A8 ASN 5 HB3 -0.10 0.02 0.03 -0.04 2.79 2.70 2gl1A8 ASN 5 HD21 -0.00 -0.04 0.05 -0.04 7.03 6.99 2gl1A8 ASN 5 HD22 0.07 -0.02 -0.04 -0.04 7.74 7.72 2gl1A8 LEU 6 H -0.73 0.12 0.14 -0.55 8.37 7.35 2gl1A8 LEU 6 HA -0.74 0.11 0.53 -0.75 4.35 3.50 2gl1A8 LEU 6 HB2 -0.44 -0.01 0.15 -0.04 1.64 1.30 2gl1A8 LEU 6 HB3 -0.40 0.14 0.10 -0.04 1.64 1.44 2gl1A8 LEU 6 HG -1.87 -0.07 0.06 -0.04 1.64 -0.29 2gl1A8 LEU 6 HD13 -0.36 0.01 0.02 -0.04 0.93 0.56 2gl1A8 LEU 6 HD23 -0.89 0.01 -0.10 -0.04 0.89 -0.13 2gl1A8 ALA 7 H -0.21 0.61 0.37 -0.55 8.40 8.62 2gl1A8 ALA 7 HA 0.02 0.06 0.46 -0.75 4.34 4.13 2gl1A8 ALA 7 HB3 0.10 -0.03 0.05 -0.04 1.41 1.49 2gl1A8 ASN 8 H 0.09 0.09 0.20 -0.55 8.53 8.35 2gl1A8 ASN 8 HA 0.01 0.20 0.53 -0.75 4.76 4.74 2gl1A8 ASN 8 HB2 0.04 -0.03 0.11 -0.04 2.88 2.97 2gl1A8 ASN 8 HB3 0.02 0.03 0.04 -0.04 2.79 2.84 2gl1A8 ASN 8 HD21 0.02 -0.09 0.10 -0.04 7.03 7.02 2gl1A8 ASN 8 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 2gl1A8 THR 9 H 0.22 -0.03 -0.02 -0.55 8.28 7.91 2gl1A8 THR 9 HA 0.08 0.27 0.73 -0.75 4.39 4.72 2gl1A8 THR 9 HB 0.19 -0.02 0.01 -0.04 4.32 4.46 2gl1A8 THR 9 HG23 0.07 0.01 0.06 -0.04 1.22 1.32 2gl1A8 TYR 10 H 0.15 0.18 -0.47 -0.55 8.29 7.60 2gl1A8 TYR 10 HA -0.23 0.21 0.94 -0.75 4.56 4.72 2gl1A8 TYR 10 HB2 -0.72 -0.08 -0.06 -0.04 3.06 2.16 2gl1A8 TYR 10 HB3 -0.18 0.02 0.04 -0.04 2.98 2.82 2gl1A8 TYR 10 HD2 -0.56 0.00 -0.17 -0.04 7.15 6.39 2gl1A8 TYR 10 HE2 -0.05 0.10 -0.30 -0.04 6.85 6.56 2gl1A8 ARG 11 H -0.47 0.24 0.01 -0.55 8.46 7.69 2gl1A8 ARG 11 HA -0.05 0.13 0.79 -0.75 4.34 4.45 2gl1A8 ARG 11 HB2 -0.05 0.07 -0.27 -0.04 1.90 1.62 2gl1A8 ARG 11 HB3 -0.10 -0.00 0.06 -0.04 1.80 1.72 2gl1A8 ARG 11 HG2 -0.06 -0.01 -0.17 -0.04 1.67 1.39 2gl1A8 ARG 11 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 2gl1A8 ARG 11 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2gl1A8 ARG 11 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 2gl1A8 GLY 12 H -0.03 0.25 0.13 -0.55 8.43 8.24 2gl1A8 GLY 12 HA2 -0.07 0.01 0.29 -0.51 4.01 3.73 2gl1A8 GLY 12 HA3 -0.17 0.20 0.79 -0.51 4.01 4.32 2gl1A8 PRO 13 HA 0.08 0.22 0.78 -0.51 4.44 5.00 2gl1A8 PRO 13 HB2 -0.41 0.12 0.05 -0.04 2.28 2.00 2gl1A8 PRO 13 HB3 -0.23 0.01 0.11 -0.04 2.02 1.88 2gl1A8 PRO 13 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 2gl1A8 PRO 13 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 2gl1A8 PRO 13 HD2 -0.01 0.11 0.23 -0.04 3.68 3.97 2gl1A8 PRO 13 HD3 -0.04 0.10 0.19 -0.04 3.65 3.86 2gl1A8 CYS 14 H 0.04 0.31 0.29 -0.55 8.50 8.60 2gl1A8 CYS 14 HA 0.16 0.15 0.78 -0.75 4.58 4.92 2gl1A8 CYS 14 HB2 -0.02 0.03 -0.32 -0.04 2.97 2.62 2gl1A8 CYS 14 HB3 0.02 -0.09 -0.53 -0.04 2.97 2.32 2gl1A8 PHE 15 H 0.19 0.03 0.01 -0.55 8.34 8.02 2gl1A8 PHE 15 HA 0.08 0.29 0.72 -0.75 4.62 4.96 2gl1A8 PHE 15 HB2 0.06 -0.13 0.10 -0.04 3.15 3.14 2gl1A8 PHE 15 HB3 0.05 0.02 0.01 -0.04 3.06 3.09 2gl1A8 PHE 15 HD2 0.06 -0.03 -0.09 -0.04 7.28 7.18 2gl1A8 PHE 15 HE2 0.03 0.02 -0.07 -0.04 7.38 7.32 2gl1A8 PHE 15 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 2gl1A8 THR 16 H 0.25 0.11 0.15 -0.55 8.28 8.24 2gl1A8 THR 16 HA 0.10 0.23 0.74 -0.75 4.39 4.70 2gl1A8 THR 16 HB 0.10 -0.04 0.13 -0.04 4.32 4.47 2gl1A8 THR 16 HG23 0.05 -0.04 0.02 -0.04 1.22 1.22 2gl1A8 THR 17 H 0.05 0.30 0.20 -0.55 8.28 8.28 2gl1A8 THR 17 HA 0.02 0.03 0.42 -0.75 4.39 4.10 2gl1A8 THR 17 HB 0.02 0.03 0.20 -0.04 4.32 4.53 2gl1A8 THR 17 HG23 0.01 -0.05 0.13 -0.04 1.22 1.26 2gl1A8 GLY 18 H 0.04 0.14 -0.10 -0.55 8.43 7.96 2gl1A8 GLY 18 HA2 0.03 0.14 0.34 -0.51 4.01 4.01 2gl1A8 GLY 18 HA3 0.04 0.12 0.28 -0.51 4.01 3.94 2gl1A8 SER 19 H 0.06 0.25 -0.63 -0.55 8.46 7.60 2gl1A8 SER 19 HA 0.09 0.11 0.38 -0.75 4.49 4.32 2gl1A8 SER 19 HB2 0.12 0.11 0.08 -0.04 3.95 4.22 2gl1A8 SER 19 HB3 0.15 0.06 0.05 -0.04 3.93 4.15 2gl1A8 CYS 20 H 0.03 0.30 -0.25 -0.55 8.50 8.03 2gl1A8 CYS 20 HA -0.06 0.10 0.41 -0.75 4.58 4.27 2gl1A8 CYS 20 HB2 -0.15 0.00 -0.14 -0.04 2.97 2.65 2gl1A8 CYS 20 HB3 -0.01 0.16 -0.21 -0.04 2.97 2.87 2gl1A8 ASP 21 H 0.04 0.38 -0.28 -0.55 8.40 7.99 2gl1A8 ASP 21 HA 0.04 -0.05 0.29 -0.75 4.63 4.16 2gl1A8 ASP 21 HB2 0.03 0.28 0.21 -0.04 2.71 3.18 2gl1A8 ASP 21 HB3 0.03 0.07 0.16 -0.04 2.70 2.93 2gl1A8 ASP 22 H 0.07 0.55 -0.21 -0.55 8.40 8.25 2gl1A8 ASP 22 HA 0.05 0.04 0.42 -0.75 4.63 4.38 2gl1A8 ASP 22 HB2 0.06 0.02 0.12 -0.04 2.71 2.88 2gl1A8 ASP 22 HB3 0.10 0.15 0.17 -0.04 2.70 3.08 2gl1A8 HIS 23 H 0.18 0.43 -0.30 -0.55 8.41 8.17 2gl1A8 HIS 23 HA 0.08 0.03 0.36 -0.75 4.63 4.35 2gl1A8 HIS 23 HB2 0.19 0.05 0.09 -0.04 3.26 3.55 2gl1A8 HIS 23 HB3 0.07 0.10 0.17 -0.04 3.20 3.49 2gl1A8 HIS 23 HD2 0.05 -0.02 -0.19 -0.04 6.97 6.77 2gl1A8 HIS 23 HE1 0.09 0.25 -0.27 -0.04 7.75 7.78 2gl1A8 CYS 24 H 0.12 0.74 -0.11 -0.55 8.50 8.70 2gl1A8 CYS 24 HA -0.03 -0.03 0.32 -0.75 4.58 4.08 2gl1A8 CYS 24 HB2 0.04 0.01 -0.26 -0.04 2.97 2.71 2gl1A8 CYS 24 HB3 0.03 0.02 -0.09 -0.04 2.97 2.90 2gl1A8 LYS 25 H 0.02 0.54 -0.32 -0.55 8.42 8.11 2gl1A8 LYS 25 HA -0.02 0.22 0.46 -0.75 4.32 4.23 2gl1A8 LYS 25 HB2 0.02 0.24 0.13 -0.04 1.87 2.22 2gl1A8 LYS 25 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 2gl1A8 LYS 25 HG2 -0.01 0.01 -0.26 -0.04 1.46 1.16 2gl1A8 LYS 25 HG3 -0.00 -0.11 -0.02 -0.04 1.46 1.29 2gl1A8 LYS 25 HD2 -0.02 -0.11 -0.03 -0.04 1.69 1.50 2gl1A8 LYS 25 HD3 -0.06 0.06 0.03 -0.04 1.68 1.66 2gl1A8 LYS 25 HE2 -0.07 -0.11 0.01 -0.04 2.99 2.78 2gl1A8 LYS 25 HE3 -0.06 0.25 0.16 -0.04 2.99 3.31 2gl1A8 ASN 26 H 0.01 0.66 0.11 -0.55 8.53 8.76 2gl1A8 ASN 26 HA 0.05 0.11 0.44 -0.75 4.76 4.60 2gl1A8 ASN 26 HB2 0.03 -0.06 0.10 -0.04 2.88 2.90 2gl1A8 ASN 26 HB3 0.02 0.10 0.15 -0.04 2.79 3.02 2gl1A8 ASN 26 HD21 0.02 -0.01 -0.16 -0.04 7.03 6.84 2gl1A8 ASN 26 HD22 0.02 -0.03 -0.09 -0.04 7.74 7.59 2gl1A8 LYS 27 H -0.08 0.32 -0.01 -0.55 8.42 8.09 2gl1A8 LYS 27 HA -0.04 0.16 0.68 -0.75 4.32 4.36 2gl1A8 LYS 27 HB2 -0.09 -0.07 0.07 -0.04 1.87 1.74 2gl1A8 LYS 27 HB3 -0.45 0.10 0.17 -0.04 1.79 1.57 2gl1A8 LYS 27 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.32 2gl1A8 LYS 27 HG3 -0.10 -0.00 -0.18 -0.04 1.46 1.14 2gl1A8 LYS 27 HD2 -0.03 0.07 0.10 -0.04 1.69 1.79 2gl1A8 LYS 27 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 2gl1A8 LYS 27 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2gl1A8 LYS 27 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 2gl1A8 GLU 28 H -0.15 0.36 0.02 -0.55 8.60 8.29 2gl1A8 GLU 28 HA -0.03 0.18 0.62 -0.75 4.29 4.31 2gl1A8 GLU 28 HB2 -0.05 0.03 0.14 -0.04 2.09 2.17 2gl1A8 GLU 28 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 2gl1A8 GLU 28 HG2 -0.08 0.09 -0.12 -0.04 2.34 2.18 2gl1A8 GLU 28 HG3 -0.38 0.07 -0.08 -0.04 2.34 1.91 2gl1A8 HIS 29 H 0.04 0.01 -0.50 -0.55 8.41 7.41 2gl1A8 HIS 29 HA -0.02 0.36 0.37 -0.75 4.63 4.59 2gl1A8 HIS 29 HB2 -0.02 0.03 -0.23 -0.04 3.26 3.00 2gl1A8 HIS 29 HB3 -0.01 0.06 0.00 -0.04 3.20 3.21 2gl1A8 HIS 29 HD2 -0.01 0.08 0.06 -0.04 6.97 7.06 2gl1A8 HIS 29 HE1 -0.00 -0.06 0.04 -0.04 7.75 7.68 2gl1A8 LEU 30 H -0.01 0.61 -0.05 -0.55 8.37 8.38 2gl1A8 LEU 30 HA -0.05 0.17 0.80 -0.75 4.35 4.52 2gl1A8 LEU 30 HB2 0.00 -0.07 -0.04 -0.04 1.64 1.50 2gl1A8 LEU 30 HB3 0.00 -0.01 0.17 -0.04 1.64 1.76 2gl1A8 LEU 30 HG 0.01 0.12 -0.24 -0.04 1.64 1.49 2gl1A8 LEU 30 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.80 2gl1A8 LEU 30 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2gl1A8 ARG 31 H -0.01 0.38 0.34 -0.55 8.46 8.62 2gl1A8 ARG 31 HA -0.04 0.07 0.27 -0.75 4.34 3.88 2gl1A8 ARG 31 HB2 -0.01 -0.14 -0.02 -0.04 1.90 1.69 2gl1A8 ARG 31 HB3 0.00 -0.05 -0.09 -0.04 1.80 1.61 2gl1A8 ARG 31 HG2 -0.01 -0.01 -0.20 -0.04 1.67 1.41 2gl1A8 ARG 31 HG3 -0.02 0.02 -0.03 -0.04 1.67 1.60 2gl1A8 ARG 31 HD2 -0.00 -0.03 -0.18 -0.04 3.22 2.97 2gl1A8 ARG 31 HD3 0.00 -0.05 -0.20 -0.04 3.22 2.93 2gl1A8 SER 32 H 0.01 0.38 0.22 -0.55 8.46 8.52 2gl1A8 SER 32 HA 0.01 0.16 0.49 -0.75 4.49 4.39 2gl1A8 SER 32 HB2 0.01 -0.06 -0.11 -0.04 3.95 3.74 2gl1A8 SER 32 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 2gl1A8 GLY 33 H 0.03 0.25 0.19 -0.55 8.43 8.35 2gl1A8 GLY 33 HA2 0.06 0.34 0.89 -0.51 4.01 4.80 2gl1A8 GLY 33 HA3 0.05 0.00 -0.04 -0.51 4.01 3.51 2gl1A8 ARG 34 H 0.09 0.80 0.35 -0.55 8.46 9.15 2gl1A8 ARG 34 HA 0.02 0.11 0.78 -0.75 4.34 4.49 2gl1A8 ARG 34 HB2 0.00 0.03 -0.06 -0.04 1.90 1.83 2gl1A8 ARG 34 HB3 -0.03 -0.00 -0.03 -0.04 1.80 1.70 2gl1A8 ARG 34 HG2 -0.00 -0.00 0.08 -0.04 1.67 1.70 2gl1A8 ARG 34 HG3 0.01 -0.02 -0.37 -0.04 1.67 1.25 2gl1A8 ARG 34 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.10 2gl1A8 ARG 34 HD3 -0.03 0.03 -0.07 -0.04 3.22 3.11 2gl1A8 CYS 35 H 0.00 0.16 0.14 -0.55 8.50 8.26 2gl1A8 CYS 35 HA 0.04 0.36 0.95 -0.75 4.58 5.18 2gl1A8 CYS 35 HB2 0.01 -0.06 -0.28 -0.04 2.97 2.60 2gl1A8 CYS 35 HB3 0.01 -0.02 -0.02 -0.04 2.97 2.91 2gl1A8 ARG 36 H 0.17 0.79 0.32 -0.55 8.46 9.19 2gl1A8 ARG 36 HA -0.11 0.20 0.86 -0.75 4.34 4.54 2gl1A8 ARG 36 HB2 -0.40 0.06 -0.04 -0.04 1.90 1.48 2gl1A8 ARG 36 HB3 -0.38 -0.05 0.13 -0.04 1.80 1.46 2gl1A8 ARG 36 HG2 -0.32 0.05 -0.11 -0.04 1.67 1.25 2gl1A8 ARG 36 HG3 -0.26 -0.09 -0.44 -0.04 1.67 0.84 2gl1A8 ARG 36 HD2 -0.63 0.02 -0.12 -0.04 3.22 2.45 2gl1A8 ARG 36 HD3 -1.85 0.00 -0.15 -0.04 3.22 1.18 2gl1A8 ASP 37 H -0.12 0.23 0.14 -0.55 8.40 8.11 2gl1A8 ASP 37 HA -0.14 0.10 0.34 -0.75 4.63 4.18 2gl1A8 ASP 37 HB2 -0.15 0.06 -0.14 -0.04 2.71 2.44 2gl1A8 ASP 37 HB3 -0.40 0.08 0.18 -0.04 2.70 2.52 2gl1A8 ASP 38 H -0.11 0.00 -0.77 -0.55 8.40 6.97 2gl1A8 ASP 38 HA -0.02 0.02 0.16 -0.75 4.63 4.05 2gl1A8 ASP 38 HB2 -0.01 -0.07 -0.16 -0.04 2.71 2.43 2gl1A8 ASP 38 HB3 0.06 0.21 0.19 -0.04 2.70 3.12 2gl1A8 PHE 39 H -0.30 0.11 -0.48 -0.55 8.34 7.12 2gl1A8 PHE 39 HA -0.10 0.13 0.41 -0.75 4.62 4.31 2gl1A8 PHE 39 HB2 -0.12 -0.25 0.31 -0.04 3.15 3.05 2gl1A8 PHE 39 HB3 -0.16 0.24 0.06 -0.04 3.06 3.16 2gl1A8 PHE 39 HD2 -0.03 -0.00 -0.19 -0.04 7.28 7.02 2gl1A8 PHE 39 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.28 2gl1A8 PHE 39 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.25 2gl1A8 ARG 40 H -0.08 0.71 0.27 -0.55 8.46 8.81 2gl1A8 ARG 40 HA 0.03 0.29 1.09 -0.75 4.34 4.99 2gl1A8 ARG 40 HB2 0.09 -0.07 -0.09 -0.04 1.90 1.79 2gl1A8 ARG 40 HB3 -0.11 0.05 0.01 -0.04 1.80 1.70 2gl1A8 ARG 40 HG2 0.05 0.13 -0.21 -0.04 1.67 1.60 2gl1A8 ARG 40 HG3 -0.49 -0.04 -0.15 -0.04 1.67 0.94 2gl1A8 ARG 40 HD2 -0.06 0.03 -0.04 -0.04 3.22 3.11 2gl1A8 ARG 40 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.04 2gl1A8 CYS 41 H -0.21 0.25 0.14 -0.55 8.50 8.13 2gl1A8 CYS 41 HA -0.12 0.19 0.74 -0.75 4.58 4.63 2gl1A8 CYS 41 HB2 -1.12 0.02 -0.03 -0.04 2.97 1.81 2gl1A8 CYS 41 HB3 -0.70 0.02 0.16 -0.04 2.97 2.41 2gl1A8 TRP 42 H 0.20 0.83 0.39 -0.55 7.97 8.84 2gl1A8 TRP 42 HA -0.05 0.13 0.69 -0.75 4.62 4.64 2gl1A8 TRP 42 HB2 -0.06 -0.01 0.04 -0.04 3.23 3.16 2gl1A8 TRP 42 HB3 -0.04 0.03 -0.27 -0.04 3.23 2.91 2gl1A8 TRP 42 HD1 -0.10 0.10 -0.26 -0.04 7.22 6.91 2gl1A8 TRP 42 HE1 -0.11 -0.03 -0.21 -0.04 10.20 9.82 2gl1A8 TRP 42 HE3 -0.03 -0.02 -0.74 -0.04 7.59 6.76 2gl1A8 TRP 42 HZ2 -0.06 0.00 -0.05 -0.04 7.44 7.29 2gl1A8 TRP 42 HZ3 -0.02 0.28 0.07 -0.04 7.13 7.42 2gl1A8 TRP 42 HH2 -0.03 0.03 -0.00 -0.04 7.19 7.15 2gl1A8 CYS 43 H 0.04 0.67 0.16 -0.55 8.50 8.82 2gl1A8 CYS 43 HA 0.08 0.14 1.00 -0.75 4.58 5.05 2gl1A8 CYS 43 HB2 0.03 0.12 0.09 -0.04 2.97 3.17 2gl1A8 CYS 43 HB3 0.04 0.09 0.02 -0.04 2.97 3.07 2gl1A8 THR 44 H 0.05 0.66 0.27 -0.55 8.28 8.72 2gl1A8 THR 44 HA 0.08 0.21 0.72 -0.75 4.39 4.64 2gl1A8 THR 44 HB 0.02 -0.12 0.01 -0.04 4.32 4.20 2gl1A8 THR 44 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 2gl1A8 ARG 45 H 0.04 0.77 0.35 -0.55 8.46 9.07 2gl1A8 ARG 45 HA 0.00 -0.02 0.86 -0.75 4.34 4.43 2gl1A8 ARG 45 HB2 0.01 0.09 0.08 -0.04 1.90 2.04 2gl1A8 ARG 45 HB3 0.02 0.01 -0.18 -0.04 1.80 1.61 2gl1A8 ARG 45 HG2 0.03 0.20 0.14 -0.04 1.67 2.01 2gl1A8 ARG 45 HG3 0.02 0.01 -0.24 -0.04 1.67 1.42 2gl1A8 ARG 45 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.08 2gl1A8 ARG 45 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 2gl1A8 ASN 46 H -0.00 0.14 0.17 -0.55 8.53 8.29 2gl1A8 ASN 46 HA 0.00 0.15 0.91 -0.75 4.76 5.07 2gl1A8 ASN 46 HB2 -0.01 -0.02 0.21 -0.04 2.88 3.03 2gl1A8 ASN 46 HB3 -0.00 0.07 0.05 -0.04 2.79 2.87 2gl1A8 ASN 46 HD21 -0.02 -0.01 0.07 -0.04 7.03 7.03 2gl1A8 ASN 46 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 2gl1A8 CYS 47 H 0.01 0.82 0.20 -0.55 8.50 8.98 2gl1A8 CYS 47 HA 0.01 0.22 0.75 -0.75 4.58 4.80 2gl1A8 CYS 47 HB2 0.01 -0.01 -0.03 -0.04 2.97 2.91 2gl1A8 CYS 47 HB3 0.02 0.01 -0.20 -0.04 2.97 2.75