============================================================================= 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 -1.199 -3.634 -5.836 -99.200 -91.000 PHE 15 1.000 -2.837 -5.335 -10.865 -99.200 -91.000 HIS 23 0.900 -1.752 -6.603 -1.680 -99.200 -91.000 HIS 29 0.900 -2.628 -7.397 11.059 -99.200 -91.000 PHE 39 1.000 2.801 4.807 -13.590 -99.200 -91.000 TRP 42 1.040 4.327 4.124 -2.454 -99.200 -91.000 TRP6 42 1.020 6.227 4.671 -1.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gl1A6 LYS 1 HA -0.00 -0.09 0.17 -0.75 4.32 3.64 2gl1A6 LYS 1 HB2 -0.00 -0.04 -0.05 -0.04 1.87 1.73 2gl1A6 LYS 1 HB3 -0.00 0.13 0.13 -0.04 1.79 2.00 2gl1A6 LYS 1 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.43 2gl1A6 LYS 1 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 2gl1A6 LYS 1 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2gl1A6 LYS 1 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 2gl1A6 LYS 1 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 2gl1A6 LYS 1 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 2gl1A6 THR 2 H 0.00 0.45 0.12 -0.55 8.28 8.30 2gl1A6 THR 2 HA 0.01 -0.06 0.56 -0.75 4.39 4.15 2gl1A6 THR 2 HB 0.00 -0.01 -0.03 -0.04 4.32 4.23 2gl1A6 THR 2 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 2gl1A6 CYS 3 H 0.02 0.71 0.33 -0.55 8.50 9.01 2gl1A6 CYS 3 HA 0.03 0.22 0.83 -0.75 4.58 4.91 2gl1A6 CYS 3 HB2 0.03 0.03 -0.03 -0.04 2.97 2.95 2gl1A6 CYS 3 HB3 0.05 -0.00 -0.00 -0.04 2.97 2.97 2gl1A6 GLU 4 H 0.10 0.26 0.16 -0.55 8.60 8.58 2gl1A6 GLU 4 HA 0.15 0.22 0.98 -0.75 4.29 4.88 2gl1A6 GLU 4 HB2 0.05 0.03 -0.35 -0.04 2.09 1.77 2gl1A6 GLU 4 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.97 2gl1A6 GLU 4 HG2 0.48 -0.03 -0.30 -0.04 2.34 2.44 2gl1A6 GLU 4 HG3 0.20 0.06 -0.48 -0.04 2.34 2.09 2gl1A6 ASN 5 H 0.22 0.75 0.29 -0.55 8.53 9.24 2gl1A6 ASN 5 HA 0.11 0.11 0.76 -0.75 4.76 4.99 2gl1A6 ASN 5 HB2 0.02 0.05 -0.02 -0.04 2.88 2.89 2gl1A6 ASN 5 HB3 -0.06 -0.03 0.13 -0.04 2.79 2.79 2gl1A6 ASN 5 HD21 0.02 -0.04 0.08 -0.04 7.03 7.04 2gl1A6 ASN 5 HD22 0.06 -0.01 -0.02 -0.04 7.74 7.73 2gl1A6 LEU 6 H -0.46 0.13 0.17 -0.55 8.37 7.66 2gl1A6 LEU 6 HA -0.77 0.12 0.57 -0.75 4.35 3.52 2gl1A6 LEU 6 HB2 -0.35 -0.03 0.13 -0.04 1.64 1.34 2gl1A6 LEU 6 HB3 -0.37 0.18 0.05 -0.04 1.64 1.46 2gl1A6 LEU 6 HG -1.22 -0.07 0.06 -0.04 1.64 0.37 2gl1A6 LEU 6 HD13 -0.29 0.01 0.02 -0.04 0.93 0.63 2gl1A6 LEU 6 HD23 -1.13 0.01 -0.06 -0.04 0.89 -0.33 2gl1A6 ALA 7 H -0.21 0.77 0.39 -0.55 8.40 8.81 2gl1A6 ALA 7 HA 0.02 0.08 0.63 -0.75 4.34 4.32 2gl1A6 ALA 7 HB3 0.06 -0.02 0.05 -0.04 1.41 1.45 2gl1A6 ASN 8 H 0.08 0.12 0.18 -0.55 8.53 8.37 2gl1A6 ASN 8 HA 0.01 0.21 0.47 -0.75 4.76 4.69 2gl1A6 ASN 8 HB2 0.04 -0.01 0.09 -0.04 2.88 2.96 2gl1A6 ASN 8 HB3 0.02 0.03 0.03 -0.04 2.79 2.83 2gl1A6 ASN 8 HD21 0.02 -0.07 0.11 -0.04 7.03 7.05 2gl1A6 ASN 8 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 2gl1A6 THR 9 H 0.23 0.01 0.00 -0.55 8.28 7.97 2gl1A6 THR 9 HA 0.10 0.30 0.80 -0.75 4.39 4.83 2gl1A6 THR 9 HB 0.16 0.02 0.12 -0.04 4.32 4.58 2gl1A6 THR 9 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 2gl1A6 TYR 10 H 0.20 0.06 -0.61 -0.55 8.29 7.39 2gl1A6 TYR 10 HA -0.20 0.17 0.74 -0.75 4.56 4.51 2gl1A6 TYR 10 HB2 -0.64 -0.09 -0.03 -0.04 3.06 2.27 2gl1A6 TYR 10 HB3 -0.12 0.04 0.15 -0.04 2.98 3.00 2gl1A6 TYR 10 HD2 -0.44 0.06 -0.14 -0.04 7.15 6.59 2gl1A6 TYR 10 HE2 0.07 0.14 -0.24 -0.04 6.85 6.78 2gl1A6 ARG 11 H -0.02 0.30 -0.09 -0.55 8.46 8.10 2gl1A6 ARG 11 HA 0.07 0.16 0.83 -0.75 4.34 4.64 2gl1A6 ARG 11 HB2 0.03 0.05 -0.08 -0.04 1.90 1.86 2gl1A6 ARG 11 HB3 0.02 -0.01 0.10 -0.04 1.80 1.86 2gl1A6 ARG 11 HG2 0.02 -0.01 -0.14 -0.04 1.67 1.50 2gl1A6 ARG 11 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 2gl1A6 ARG 11 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2gl1A6 ARG 11 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2gl1A6 GLY 12 H 0.07 0.20 0.19 -0.55 8.43 8.34 2gl1A6 GLY 12 HA2 0.01 -0.02 0.30 -0.51 4.01 3.78 2gl1A6 GLY 12 HA3 0.03 0.21 0.85 -0.51 4.01 4.58 2gl1A6 PRO 13 HA 0.08 0.39 0.71 -0.51 4.44 5.12 2gl1A6 PRO 13 HB2 -0.08 0.07 0.04 -0.04 2.28 2.27 2gl1A6 PRO 13 HB3 -0.04 0.03 0.15 -0.04 2.02 2.12 2gl1A6 PRO 13 HG2 -0.20 0.04 0.02 -0.04 2.03 1.85 2gl1A6 PRO 13 HG3 -0.12 0.03 0.05 -0.04 2.03 1.95 2gl1A6 PRO 13 HD2 -0.43 0.11 0.06 -0.04 3.68 3.38 2gl1A6 PRO 13 HD3 -0.12 0.07 0.20 -0.04 3.65 3.77 2gl1A6 CYS 14 H 0.16 0.16 0.11 -0.55 8.50 8.39 2gl1A6 CYS 14 HA 0.28 -0.02 0.32 -0.75 4.58 4.41 2gl1A6 CYS 14 HB2 0.13 0.05 0.04 -0.04 2.97 3.14 2gl1A6 CYS 14 HB3 0.11 -0.11 -0.25 -0.04 2.97 2.68 2gl1A6 PHE 15 H 0.57 0.15 0.10 -0.55 8.34 8.61 2gl1A6 PHE 15 HA 0.08 0.23 0.84 -0.75 4.62 5.01 2gl1A6 PHE 15 HB2 0.11 -0.12 0.13 -0.04 3.15 3.23 2gl1A6 PHE 15 HB3 0.03 0.00 0.02 -0.04 3.06 3.08 2gl1A6 PHE 15 HD2 -0.18 -0.04 -0.01 -0.04 7.28 7.01 2gl1A6 PHE 15 HE2 -0.23 0.04 -0.08 -0.04 7.38 7.07 2gl1A6 PHE 15 HZ -0.12 0.04 0.00 -0.04 7.32 7.20 2gl1A6 THR 16 H 0.39 0.17 0.07 -0.55 8.28 8.37 2gl1A6 THR 16 HA 0.12 0.19 0.54 -0.75 4.39 4.49 2gl1A6 THR 16 HB 0.10 -0.22 -0.00 -0.04 4.32 4.16 2gl1A6 THR 16 HG23 0.09 0.11 -0.01 -0.04 1.22 1.38 2gl1A6 THR 17 H 0.06 0.29 0.13 -0.55 8.28 8.21 2gl1A6 THR 17 HA 0.03 0.04 0.47 -0.75 4.39 4.17 2gl1A6 THR 17 HB 0.03 0.01 0.20 -0.04 4.32 4.52 2gl1A6 THR 17 HG23 0.01 -0.03 0.12 -0.04 1.22 1.28 2gl1A6 GLY 18 H 0.05 0.15 -0.04 -0.55 8.43 8.05 2gl1A6 GLY 18 HA2 0.04 0.15 0.38 -0.51 4.01 4.07 2gl1A6 GLY 18 HA3 0.05 0.13 0.30 -0.51 4.01 3.98 2gl1A6 SER 19 H 0.10 0.04 -0.43 -0.55 8.46 7.63 2gl1A6 SER 19 HA 0.10 0.13 0.47 -0.75 4.49 4.43 2gl1A6 SER 19 HB2 0.18 0.02 0.02 -0.04 3.95 4.13 2gl1A6 SER 19 HB3 0.10 0.07 0.03 -0.04 3.93 4.09 2gl1A6 CYS 20 H 0.12 0.33 -0.34 -0.55 8.50 8.07 2gl1A6 CYS 20 HA 0.00 0.07 0.49 -0.75 4.58 4.39 2gl1A6 CYS 20 HB2 -0.29 -0.00 -0.02 -0.04 2.97 2.62 2gl1A6 CYS 20 HB3 -0.04 0.19 0.01 -0.04 2.97 3.09 2gl1A6 ASP 21 H 0.06 0.53 -0.22 -0.55 8.40 8.22 2gl1A6 ASP 21 HA 0.05 -0.07 0.34 -0.75 4.63 4.19 2gl1A6 ASP 21 HB2 0.03 0.36 0.28 -0.04 2.71 3.34 2gl1A6 ASP 21 HB3 0.05 0.12 0.28 -0.04 2.70 3.10 2gl1A6 ASP 22 H 0.08 0.68 0.02 -0.55 8.40 8.64 2gl1A6 ASP 22 HA 0.05 0.06 0.40 -0.75 4.63 4.39 2gl1A6 ASP 22 HB2 0.05 0.02 0.12 -0.04 2.71 2.86 2gl1A6 ASP 22 HB3 0.08 -0.00 0.15 -0.04 2.70 2.89 2gl1A6 HIS 23 H 0.20 0.43 -0.44 -0.55 8.41 8.06 2gl1A6 HIS 23 HA 0.06 -0.01 0.40 -0.75 4.63 4.33 2gl1A6 HIS 23 HB2 0.19 0.06 0.12 -0.04 3.26 3.59 2gl1A6 HIS 23 HB3 0.17 0.13 0.21 -0.04 3.20 3.66 2gl1A6 HIS 23 HD2 0.10 0.02 -0.20 -0.04 6.97 6.85 2gl1A6 HIS 23 HE1 0.06 0.16 -0.31 -0.04 7.75 7.62 2gl1A6 CYS 24 H 0.17 0.72 -0.13 -0.55 8.50 8.71 2gl1A6 CYS 24 HA 0.03 -0.07 0.33 -0.75 4.58 4.12 2gl1A6 CYS 24 HB2 0.07 0.06 -0.22 -0.04 2.97 2.84 2gl1A6 CYS 24 HB3 0.05 0.00 -0.09 -0.04 2.97 2.89 2gl1A6 LYS 25 H 0.04 0.53 -0.33 -0.55 8.42 8.11 2gl1A6 LYS 25 HA 0.02 0.32 0.36 -0.75 4.32 4.26 2gl1A6 LYS 25 HB2 0.03 -0.03 0.16 -0.04 1.87 1.99 2gl1A6 LYS 25 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.71 2gl1A6 LYS 25 HG2 0.01 0.20 -0.00 -0.04 1.46 1.63 2gl1A6 LYS 25 HG3 0.03 -0.07 -0.16 -0.04 1.46 1.21 2gl1A6 LYS 25 HD2 0.03 -0.12 -0.19 -0.04 1.69 1.36 2gl1A6 LYS 25 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2gl1A6 LYS 25 HE2 0.01 0.08 0.09 -0.04 2.99 3.13 2gl1A6 LYS 25 HE3 0.02 -0.08 0.14 -0.04 2.99 3.03 2gl1A6 ASN 26 H 0.01 0.68 0.04 -0.55 8.53 8.72 2gl1A6 ASN 26 HA 0.02 0.07 0.40 -0.75 4.76 4.50 2gl1A6 ASN 26 HB2 0.01 -0.05 0.12 -0.04 2.88 2.92 2gl1A6 ASN 26 HB3 -0.01 0.05 0.22 -0.04 2.79 3.01 2gl1A6 ASN 26 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 2gl1A6 ASN 26 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.62 2gl1A6 LYS 27 H -0.11 0.46 0.13 -0.55 8.42 8.34 2gl1A6 LYS 27 HA -0.07 0.09 0.29 -0.75 4.32 3.86 2gl1A6 LYS 27 HB2 -0.18 -0.06 0.11 -0.04 1.87 1.70 2gl1A6 LYS 27 HB3 -0.54 0.06 0.10 -0.04 1.79 1.37 2gl1A6 LYS 27 HG2 -0.11 -0.03 -0.01 -0.04 1.46 1.26 2gl1A6 LYS 27 HG3 -0.12 -0.01 -0.09 -0.04 1.46 1.20 2gl1A6 LYS 27 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 2gl1A6 LYS 27 HD3 -0.06 0.06 0.09 -0.04 1.68 1.74 2gl1A6 LYS 27 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2gl1A6 LYS 27 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2gl1A6 GLU 28 H -0.11 0.31 -0.12 -0.55 8.60 8.14 2gl1A6 GLU 28 HA -0.01 0.25 0.98 -0.75 4.29 4.75 2gl1A6 GLU 28 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 2gl1A6 GLU 28 HB3 0.02 -0.01 0.15 -0.04 1.99 2.10 2gl1A6 GLU 28 HG2 -0.05 0.14 -0.24 -0.04 2.34 2.14 2gl1A6 GLU 28 HG3 -0.25 0.03 -0.16 -0.04 2.34 1.92 2gl1A6 HIS 29 H 0.05 0.05 -0.58 -0.55 8.41 7.38 2gl1A6 HIS 29 HA -0.01 0.33 0.35 -0.75 4.63 4.55 2gl1A6 HIS 29 HB2 -0.02 0.02 -0.17 -0.04 3.26 3.05 2gl1A6 HIS 29 HB3 -0.01 0.05 -0.13 -0.04 3.20 3.07 2gl1A6 HIS 29 HD2 -0.01 0.08 0.08 -0.04 6.97 7.08 2gl1A6 HIS 29 HE1 -0.00 -0.06 0.03 -0.04 7.75 7.68 2gl1A6 LEU 30 H 0.02 0.61 -0.20 -0.55 8.37 8.26 2gl1A6 LEU 30 HA -0.07 0.15 0.81 -0.75 4.35 4.49 2gl1A6 LEU 30 HB2 0.02 -0.05 -0.06 -0.04 1.64 1.50 2gl1A6 LEU 30 HB3 0.01 0.00 0.18 -0.04 1.64 1.79 2gl1A6 LEU 30 HG 0.02 0.31 -0.13 -0.04 1.64 1.79 2gl1A6 LEU 30 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.78 2gl1A6 LEU 30 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 2gl1A6 ARG 31 H -0.01 0.41 0.27 -0.55 8.46 8.58 2gl1A6 ARG 31 HA -0.02 0.06 0.35 -0.75 4.34 3.97 2gl1A6 ARG 31 HB2 -0.01 -0.14 -0.01 -0.04 1.90 1.70 2gl1A6 ARG 31 HB3 0.01 -0.06 -0.07 -0.04 1.80 1.64 2gl1A6 ARG 31 HG2 0.00 0.01 -0.28 -0.04 1.67 1.36 2gl1A6 ARG 31 HG3 -0.01 0.00 -0.05 -0.04 1.67 1.58 2gl1A6 ARG 31 HD2 -0.00 -0.06 -0.22 -0.04 3.22 2.89 2gl1A6 ARG 31 HD3 0.01 -0.04 -0.20 -0.04 3.22 2.94 2gl1A6 SER 32 H 0.02 0.29 0.21 -0.55 8.46 8.43 2gl1A6 SER 32 HA 0.02 0.20 0.71 -0.75 4.49 4.68 2gl1A6 SER 32 HB2 0.02 -0.05 -0.08 -0.04 3.95 3.79 2gl1A6 SER 32 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 2gl1A6 GLY 33 H 0.03 0.27 0.23 -0.55 8.43 8.41 2gl1A6 GLY 33 HA2 0.06 0.36 0.82 -0.51 4.01 4.74 2gl1A6 GLY 33 HA3 0.04 0.04 -0.04 -0.51 4.01 3.54 2gl1A6 ARG 34 H 0.06 0.75 0.34 -0.55 8.46 9.06 2gl1A6 ARG 34 HA 0.01 0.04 0.75 -0.75 4.34 4.39 2gl1A6 ARG 34 HB2 0.01 0.02 -0.08 -0.04 1.90 1.82 2gl1A6 ARG 34 HB3 -0.01 0.11 -0.02 -0.04 1.80 1.84 2gl1A6 ARG 34 HG2 -0.00 -0.07 0.12 -0.04 1.67 1.68 2gl1A6 ARG 34 HG3 0.01 0.10 -0.32 -0.04 1.67 1.41 2gl1A6 ARG 34 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.13 2gl1A6 ARG 34 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 2gl1A6 CYS 35 H 0.00 0.10 0.21 -0.55 8.50 8.27 2gl1A6 CYS 35 HA 0.04 0.27 0.82 -0.75 4.58 4.96 2gl1A6 CYS 35 HB2 0.03 -0.08 -0.10 -0.04 2.97 2.77 2gl1A6 CYS 35 HB3 0.00 -0.05 0.12 -0.04 2.97 3.01 2gl1A6 ARG 36 H 0.12 0.50 0.25 -0.55 8.46 8.78 2gl1A6 ARG 36 HA -0.10 0.33 1.07 -0.75 4.34 4.88 2gl1A6 ARG 36 HB2 -0.01 0.06 0.03 -0.04 1.90 1.94 2gl1A6 ARG 36 HB3 -0.24 -0.09 0.13 -0.04 1.80 1.55 2gl1A6 ARG 36 HG2 -0.26 0.05 -0.06 -0.04 1.67 1.37 2gl1A6 ARG 36 HG3 -0.13 -0.02 -0.50 -0.04 1.67 0.98 2gl1A6 ARG 36 HD2 -0.59 0.04 -0.13 -0.04 3.22 2.50 2gl1A6 ARG 36 HD3 -1.82 0.01 -0.14 -0.04 3.22 1.23 2gl1A6 ASP 37 H -0.14 0.23 0.14 -0.55 8.40 8.09 2gl1A6 ASP 37 HA -0.29 0.11 0.29 -0.75 4.63 3.98 2gl1A6 ASP 37 HB2 -0.10 0.00 0.10 -0.04 2.71 2.67 2gl1A6 ASP 37 HB3 -0.11 0.06 0.10 -0.04 2.70 2.71 2gl1A6 ASP 38 H 0.01 -0.01 -0.56 -0.55 8.40 7.30 2gl1A6 ASP 38 HA 0.14 0.23 0.69 -0.75 4.63 4.93 2gl1A6 ASP 38 HB2 0.21 0.07 0.12 -0.04 2.71 3.06 2gl1A6 ASP 38 HB3 0.15 0.03 0.02 -0.04 2.70 2.86 2gl1A6 PHE 39 H -0.15 0.44 -0.26 -0.55 8.34 7.81 2gl1A6 PHE 39 HA 0.05 0.02 0.29 -0.75 4.62 4.22 2gl1A6 PHE 39 HB2 0.03 0.22 -0.01 -0.04 3.15 3.35 2gl1A6 PHE 39 HB3 0.01 -0.15 0.25 -0.04 3.06 3.12 2gl1A6 PHE 39 HD2 0.01 -0.02 -0.12 -0.04 7.28 7.11 2gl1A6 PHE 39 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 2gl1A6 PHE 39 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 2gl1A6 ARG 40 H 0.20 -0.02 -0.32 -0.55 8.46 7.77 2gl1A6 ARG 40 HA 0.09 0.34 0.96 -0.75 4.34 4.98 2gl1A6 ARG 40 HB2 0.11 -0.11 -0.10 -0.04 1.90 1.76 2gl1A6 ARG 40 HB3 -0.15 0.07 0.02 -0.04 1.80 1.71 2gl1A6 ARG 40 HG2 0.12 0.15 -0.31 -0.04 1.67 1.59 2gl1A6 ARG 40 HG3 0.01 -0.03 -0.05 -0.04 1.67 1.56 2gl1A6 ARG 40 HD2 0.07 0.19 0.08 -0.04 3.22 3.53 2gl1A6 ARG 40 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.16 2gl1A6 CYS 41 H -0.09 0.32 0.15 -0.55 8.50 8.32 2gl1A6 CYS 41 HA -0.11 0.19 0.78 -0.75 4.58 4.69 2gl1A6 CYS 41 HB2 -1.24 -0.01 0.02 -0.04 2.97 1.70 2gl1A6 CYS 41 HB3 -0.51 0.09 0.21 -0.04 2.97 2.71 2gl1A6 TRP 42 H 0.21 0.75 0.36 -0.55 7.97 8.74 2gl1A6 TRP 42 HA -0.03 0.19 0.97 -0.75 4.62 4.99 2gl1A6 TRP 42 HB2 -0.04 -0.03 0.03 -0.04 3.23 3.15 2gl1A6 TRP 42 HB3 -0.03 0.06 -0.20 -0.04 3.23 3.02 2gl1A6 TRP 42 HD1 -0.05 0.16 -0.25 -0.04 7.22 7.05 2gl1A6 TRP 42 HE1 -0.02 -0.08 -0.14 -0.04 10.20 9.93 2gl1A6 TRP 42 HE3 -0.01 -0.00 -0.63 -0.04 7.59 6.91 2gl1A6 TRP 42 HZ2 -0.00 -0.01 -0.06 -0.04 7.44 7.33 2gl1A6 TRP 42 HZ3 -0.00 0.26 -0.05 -0.04 7.13 7.29 2gl1A6 TRP 42 HH2 -0.00 0.02 -0.03 -0.04 7.19 7.14 2gl1A6 CYS 43 H 0.09 0.75 0.28 -0.55 8.50 9.07 2gl1A6 CYS 43 HA 0.08 0.19 1.06 -0.75 4.58 5.15 2gl1A6 CYS 43 HB2 0.05 0.03 0.04 -0.04 2.97 3.04 2gl1A6 CYS 43 HB3 0.05 0.10 0.05 -0.04 2.97 3.13 2gl1A6 THR 44 H 0.06 0.47 0.14 -0.55 8.28 8.41 2gl1A6 THR 44 HA 0.08 0.19 0.76 -0.75 4.39 4.67 2gl1A6 THR 44 HB 0.02 -0.13 0.00 -0.04 4.32 4.18 2gl1A6 THR 44 HG23 0.02 0.03 -0.08 -0.04 1.22 1.14 2gl1A6 ARG 45 H 0.04 0.98 0.42 -0.55 8.46 9.35 2gl1A6 ARG 45 HA 0.00 0.00 0.75 -0.75 4.34 4.35 2gl1A6 ARG 45 HB2 0.01 0.09 0.05 -0.04 1.90 2.00 2gl1A6 ARG 45 HB3 0.02 0.05 -0.03 -0.04 1.80 1.80 2gl1A6 ARG 45 HG2 0.05 0.01 -0.23 -0.04 1.67 1.46 2gl1A6 ARG 45 HG3 0.03 -0.09 -0.10 -0.04 1.67 1.48 2gl1A6 ARG 45 HD2 0.04 -0.04 -0.16 -0.04 3.22 3.02 2gl1A6 ARG 45 HD3 0.02 0.04 -0.10 -0.04 3.22 3.13 2gl1A6 ASN 46 H -0.01 0.16 0.16 -0.55 8.53 8.30 2gl1A6 ASN 46 HA -0.00 0.04 0.65 -0.75 4.76 4.70 2gl1A6 ASN 46 HB2 -0.01 0.03 0.18 -0.04 2.88 3.03 2gl1A6 ASN 46 HB3 -0.01 0.02 0.01 -0.04 2.79 2.77 2gl1A6 ASN 46 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 2gl1A6 ASN 46 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 2gl1A6 CYS 47 H 0.00 0.33 0.19 -0.55 8.50 8.48 2gl1A6 CYS 47 HA 0.00 0.18 0.23 -0.75 4.58 4.24 2gl1A6 CYS 47 HB2 0.01 0.05 0.04 -0.04 2.97 3.02 2gl1A6 CYS 47 HB3 0.01 0.16 -0.14 -0.04 2.97 2.96