============================================================================= 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 -0.987 -3.470 -6.531 -99.200 -91.000 PHE 15 1.000 -5.267 -1.866 -11.602 -99.200 -91.000 HIS 23 0.900 -1.792 -6.541 -2.138 -99.200 -91.000 HIS 29 0.900 -4.404 -10.035 7.410 -99.200 -91.000 PHE 39 1.000 1.229 5.993 -12.649 -99.200 -91.000 TRP 42 1.040 4.471 3.665 -2.396 -99.200 -91.000 TRP6 42 1.020 6.453 4.036 -1.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gl1A4 LYS 1 HA 0.01 -0.06 0.16 -0.75 4.32 3.67 2gl1A4 LYS 1 HB2 0.01 -0.27 0.11 -0.04 1.87 1.68 2gl1A4 LYS 1 HB3 0.00 0.07 0.08 -0.04 1.79 1.90 2gl1A4 LYS 1 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 2gl1A4 LYS 1 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 2gl1A4 LYS 1 HD2 0.00 0.06 -0.29 -0.04 1.69 1.42 2gl1A4 LYS 1 HD3 0.00 -0.08 -0.16 -0.04 1.68 1.40 2gl1A4 LYS 1 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 2gl1A4 LYS 1 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2gl1A4 THR 2 H 0.01 -0.20 0.11 -0.55 8.28 7.65 2gl1A4 THR 2 HA 0.02 -0.14 0.56 -0.75 4.39 4.08 2gl1A4 THR 2 HB 0.02 0.03 -0.01 -0.04 4.32 4.31 2gl1A4 THR 2 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.14 2gl1A4 CYS 3 H 0.03 0.68 0.33 -0.55 8.50 9.00 2gl1A4 CYS 3 HA 0.04 0.22 0.71 -0.75 4.58 4.80 2gl1A4 CYS 3 HB2 0.04 0.04 -0.03 -0.04 2.97 2.98 2gl1A4 CYS 3 HB3 0.05 0.01 -0.01 -0.04 2.97 2.99 2gl1A4 GLU 4 H 0.12 0.27 0.16 -0.55 8.60 8.61 2gl1A4 GLU 4 HA 0.14 0.26 0.88 -0.75 4.29 4.82 2gl1A4 GLU 4 HB2 0.08 0.03 -0.32 -0.04 2.09 1.84 2gl1A4 GLU 4 HB3 0.16 -0.01 -0.02 -0.04 1.99 2.07 2gl1A4 GLU 4 HG2 0.53 -0.05 -0.37 -0.04 2.34 2.41 2gl1A4 GLU 4 HG3 0.19 0.04 -0.56 -0.04 2.34 1.97 2gl1A4 ASN 5 H 0.16 0.75 0.25 -0.55 8.53 9.15 2gl1A4 ASN 5 HA -0.06 0.08 0.69 -0.75 4.76 4.72 2gl1A4 ASN 5 HB2 -0.01 0.01 -0.04 -0.04 2.88 2.80 2gl1A4 ASN 5 HB3 -0.13 0.04 0.06 -0.04 2.79 2.72 2gl1A4 ASN 5 HD21 -0.05 -0.05 0.09 -0.04 7.03 6.98 2gl1A4 ASN 5 HD22 0.05 -0.01 0.02 -0.04 7.74 7.77 2gl1A4 LEU 6 H -0.79 0.13 0.14 -0.55 8.37 7.31 2gl1A4 LEU 6 HA -0.82 0.16 0.56 -0.75 4.35 3.49 2gl1A4 LEU 6 HB2 -0.43 -0.03 0.11 -0.04 1.64 1.25 2gl1A4 LEU 6 HB3 -0.39 0.16 0.03 -0.04 1.64 1.40 2gl1A4 LEU 6 HG -1.64 -0.07 0.07 -0.04 1.64 -0.05 2gl1A4 LEU 6 HD13 -0.30 0.01 0.01 -0.04 0.93 0.62 2gl1A4 LEU 6 HD23 -0.85 0.01 -0.07 -0.04 0.89 -0.06 2gl1A4 ALA 7 H -0.22 0.69 0.33 -0.55 8.40 8.65 2gl1A4 ALA 7 HA 0.01 0.05 0.54 -0.75 4.34 4.18 2gl1A4 ALA 7 HB3 0.07 -0.02 0.03 -0.04 1.41 1.45 2gl1A4 ASN 8 H 0.06 0.14 0.18 -0.55 8.53 8.35 2gl1A4 ASN 8 HA -0.01 0.12 0.26 -0.75 4.76 4.37 2gl1A4 ASN 8 HB2 0.04 -0.04 0.13 -0.04 2.88 2.96 2gl1A4 ASN 8 HB3 0.02 0.03 0.00 -0.04 2.79 2.80 2gl1A4 ASN 8 HD21 0.01 -0.07 0.11 -0.04 7.03 7.04 2gl1A4 ASN 8 HD22 -0.00 0.03 0.03 -0.04 7.74 7.76 2gl1A4 THR 9 H 0.24 0.02 -0.17 -0.55 8.28 7.83 2gl1A4 THR 9 HA 0.06 0.26 0.66 -0.75 4.39 4.62 2gl1A4 THR 9 HB 0.17 0.01 0.15 -0.04 4.32 4.61 2gl1A4 THR 9 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 2gl1A4 TYR 10 H 0.08 0.31 -0.63 -0.55 8.29 7.50 2gl1A4 TYR 10 HA -0.30 0.19 0.86 -0.75 4.56 4.55 2gl1A4 TYR 10 HB2 -0.80 -0.09 -0.06 -0.04 3.06 2.07 2gl1A4 TYR 10 HB3 -0.23 0.04 0.18 -0.04 2.98 2.93 2gl1A4 TYR 10 HD2 -0.39 0.02 -0.06 -0.04 7.15 6.68 2gl1A4 TYR 10 HE2 -0.08 0.05 -0.44 -0.04 6.85 6.34 2gl1A4 ARG 11 H -0.21 0.30 -0.05 -0.55 8.46 7.95 2gl1A4 ARG 11 HA -0.07 0.14 0.78 -0.75 4.34 4.44 2gl1A4 ARG 11 HB2 -0.06 0.02 -0.03 -0.04 1.90 1.80 2gl1A4 ARG 11 HB3 -0.10 -0.00 0.19 -0.04 1.80 1.85 2gl1A4 ARG 11 HG2 -0.04 -0.02 0.00 -0.04 1.67 1.57 2gl1A4 ARG 11 HG3 -0.06 -0.00 -0.10 -0.04 1.67 1.46 2gl1A4 ARG 11 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 2gl1A4 ARG 11 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2gl1A4 GLY 12 H -0.08 0.34 0.11 -0.55 8.43 8.26 2gl1A4 GLY 12 HA2 -0.10 0.00 0.24 -0.51 4.01 3.64 2gl1A4 GLY 12 HA3 -0.23 0.17 0.73 -0.51 4.01 4.17 2gl1A4 PRO 13 HA 0.05 0.30 0.67 -0.51 4.44 4.94 2gl1A4 PRO 13 HB2 -0.18 -0.00 -0.05 -0.04 2.28 2.01 2gl1A4 PRO 13 HB3 -0.05 0.06 0.14 -0.04 2.02 2.13 2gl1A4 PRO 13 HG2 -0.08 0.02 0.07 -0.04 2.03 2.00 2gl1A4 PRO 13 HG3 -0.06 0.04 0.08 -0.04 2.03 2.04 2gl1A4 PRO 13 HD2 -0.15 0.09 0.19 -0.04 3.68 3.77 2gl1A4 PRO 13 HD3 -0.09 0.09 0.20 -0.04 3.65 3.81 2gl1A4 CYS 14 H 0.10 0.69 0.22 -0.55 8.50 8.97 2gl1A4 CYS 14 HA 0.03 0.06 0.54 -0.75 4.58 4.46 2gl1A4 CYS 14 HB2 -0.08 -0.07 -0.43 -0.04 2.97 2.36 2gl1A4 CYS 14 HB3 0.02 0.01 -0.35 -0.04 2.97 2.61 2gl1A4 PHE 15 H 0.05 0.05 0.06 -0.55 8.34 7.95 2gl1A4 PHE 15 HA 0.12 0.25 0.74 -0.75 4.62 4.97 2gl1A4 PHE 15 HB2 0.08 -0.22 0.20 -0.04 3.15 3.18 2gl1A4 PHE 15 HB3 0.07 0.04 0.04 -0.04 3.06 3.17 2gl1A4 PHE 15 HD2 0.11 -0.05 -0.01 -0.04 7.28 7.29 2gl1A4 PHE 15 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 2gl1A4 PHE 15 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 2gl1A4 THR 16 H 0.25 0.09 0.18 -0.55 8.28 8.26 2gl1A4 THR 16 HA 0.06 0.32 0.76 -0.75 4.39 4.78 2gl1A4 THR 16 HB 0.05 -0.12 0.18 -0.04 4.32 4.39 2gl1A4 THR 16 HG23 0.08 0.06 -0.13 -0.04 1.22 1.19 2gl1A4 THR 17 H 0.02 0.31 0.21 -0.55 8.28 8.27 2gl1A4 THR 17 HA 0.00 0.04 0.54 -0.75 4.39 4.21 2gl1A4 THR 17 HB 0.00 0.06 0.23 -0.04 4.32 4.57 2gl1A4 THR 17 HG23 0.00 0.12 0.15 -0.04 1.22 1.45 2gl1A4 GLY 18 H 0.04 0.10 -0.13 -0.55 8.43 7.89 2gl1A4 GLY 18 HA2 0.03 0.13 0.35 -0.51 4.01 4.01 2gl1A4 GLY 18 HA3 0.04 0.11 0.29 -0.51 4.01 3.93 2gl1A4 SER 19 H 0.09 0.10 -0.35 -0.55 8.46 7.75 2gl1A4 SER 19 HA 0.11 0.18 0.51 -0.75 4.49 4.53 2gl1A4 SER 19 HB2 0.31 0.10 0.04 -0.04 3.95 4.36 2gl1A4 SER 19 HB3 0.16 0.04 0.05 -0.04 3.93 4.14 2gl1A4 CYS 20 H 0.04 0.34 -0.14 -0.55 8.50 8.20 2gl1A4 CYS 20 HA -0.18 0.10 0.41 -0.75 4.58 4.15 2gl1A4 CYS 20 HB2 -0.15 0.01 -0.13 -0.04 2.97 2.66 2gl1A4 CYS 20 HB3 -0.03 0.09 -0.15 -0.04 2.97 2.84 2gl1A4 ASP 21 H 0.02 0.80 -0.01 -0.55 8.40 8.67 2gl1A4 ASP 21 HA 0.03 -0.08 0.30 -0.75 4.63 4.12 2gl1A4 ASP 21 HB2 0.02 0.25 0.27 -0.04 2.71 3.21 2gl1A4 ASP 21 HB3 0.02 0.05 0.12 -0.04 2.70 2.85 2gl1A4 ASP 22 H 0.05 0.33 -0.35 -0.55 8.40 7.89 2gl1A4 ASP 22 HA 0.03 0.03 0.39 -0.75 4.63 4.33 2gl1A4 ASP 22 HB2 0.05 0.09 0.18 -0.04 2.71 2.99 2gl1A4 ASP 22 HB3 0.10 0.15 0.15 -0.04 2.70 3.06 2gl1A4 HIS 23 H 0.16 0.34 -0.43 -0.55 8.41 7.94 2gl1A4 HIS 23 HA 0.04 0.04 0.36 -0.75 4.63 4.30 2gl1A4 HIS 23 HB2 0.18 0.05 0.08 -0.04 3.26 3.54 2gl1A4 HIS 23 HB3 0.04 0.13 0.16 -0.04 3.20 3.49 2gl1A4 HIS 23 HD2 0.03 -0.02 -0.22 -0.04 6.97 6.72 2gl1A4 HIS 23 HE1 0.06 0.15 -0.23 -0.04 7.75 7.69 2gl1A4 CYS 24 H 0.09 0.59 -0.09 -0.55 8.50 8.54 2gl1A4 CYS 24 HA -0.04 -0.02 0.29 -0.75 4.58 4.06 2gl1A4 CYS 24 HB2 0.03 -0.02 -0.31 -0.04 2.97 2.62 2gl1A4 CYS 24 HB3 0.02 0.03 -0.09 -0.04 2.97 2.89 2gl1A4 LYS 25 H -0.02 0.59 -0.32 -0.55 8.42 8.12 2gl1A4 LYS 25 HA -0.03 0.20 0.53 -0.75 4.32 4.27 2gl1A4 LYS 25 HB2 -0.01 0.09 0.14 -0.04 1.87 2.05 2gl1A4 LYS 25 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 2gl1A4 LYS 25 HG2 0.01 0.19 -0.01 -0.04 1.46 1.60 2gl1A4 LYS 25 HG3 0.01 -0.11 -0.10 -0.04 1.46 1.22 2gl1A4 LYS 25 HD2 0.01 -0.09 -0.05 -0.04 1.69 1.51 2gl1A4 LYS 25 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2gl1A4 LYS 25 HE2 0.01 -0.09 0.01 -0.04 2.99 2.88 2gl1A4 LYS 25 HE3 0.01 0.08 0.06 -0.04 2.99 3.11 2gl1A4 ASN 26 H -0.08 0.52 0.10 -0.55 8.53 8.52 2gl1A4 ASN 26 HA -0.16 0.06 0.26 -0.75 4.76 4.16 2gl1A4 ASN 26 HB2 -0.05 -0.06 0.15 -0.04 2.88 2.89 2gl1A4 ASN 26 HB3 -0.07 0.11 0.20 -0.04 2.79 2.99 2gl1A4 ASN 26 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 2gl1A4 ASN 26 HD22 -0.02 -0.03 -0.03 -0.04 7.74 7.62 2gl1A4 LYS 27 H -0.23 0.30 -0.04 -0.55 8.42 7.89 2gl1A4 LYS 27 HA -0.21 0.13 0.50 -0.75 4.32 3.97 2gl1A4 LYS 27 HB2 -0.21 -0.07 0.10 -0.04 1.87 1.65 2gl1A4 LYS 27 HB3 -0.57 0.06 0.11 -0.04 1.79 1.36 2gl1A4 LYS 27 HG2 -0.08 0.00 0.03 -0.04 1.46 1.37 2gl1A4 LYS 27 HG3 -0.09 -0.04 -0.01 -0.04 1.46 1.28 2gl1A4 LYS 27 HD2 -0.15 -0.09 -0.16 -0.04 1.69 1.25 2gl1A4 LYS 27 HD3 -0.10 0.07 -0.12 -0.04 1.68 1.49 2gl1A4 LYS 27 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2gl1A4 LYS 27 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2gl1A4 GLU 28 H -0.28 0.30 -0.11 -0.55 8.60 7.97 2gl1A4 GLU 28 HA -0.07 0.18 0.59 -0.75 4.29 4.24 2gl1A4 GLU 28 HB2 -0.08 0.03 0.12 -0.04 2.09 2.11 2gl1A4 GLU 28 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.02 2gl1A4 GLU 28 HG2 -0.11 0.09 -0.16 -0.04 2.34 2.12 2gl1A4 GLU 28 HG3 -0.40 0.06 -0.12 -0.04 2.34 1.84 2gl1A4 HIS 29 H -0.27 0.13 -0.40 -0.55 8.41 7.32 2gl1A4 HIS 29 HA -0.02 0.24 0.41 -0.75 4.63 4.51 2gl1A4 HIS 29 HB2 -0.02 0.07 -0.15 -0.04 3.26 3.12 2gl1A4 HIS 29 HB3 -0.01 -0.09 0.21 -0.04 3.20 3.26 2gl1A4 HIS 29 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.88 2gl1A4 HIS 29 HE1 -0.02 -0.08 0.03 -0.04 7.75 7.64 2gl1A4 LEU 30 H 0.00 0.61 -0.04 -0.55 8.37 8.39 2gl1A4 LEU 30 HA 0.04 0.18 0.87 -0.75 4.35 4.68 2gl1A4 LEU 30 HB2 0.02 -0.03 -0.01 -0.04 1.64 1.58 2gl1A4 LEU 30 HB3 0.03 -0.05 0.21 -0.04 1.64 1.79 2gl1A4 LEU 30 HG 0.02 0.20 -0.22 -0.04 1.64 1.60 2gl1A4 LEU 30 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.82 2gl1A4 LEU 30 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 2gl1A4 ARG 31 H 0.03 0.35 0.24 -0.55 8.46 8.53 2gl1A4 ARG 31 HA 0.02 0.08 0.40 -0.75 4.34 4.09 2gl1A4 ARG 31 HB2 0.02 -0.13 -0.03 -0.04 1.90 1.72 2gl1A4 ARG 31 HB3 0.03 -0.01 -0.06 -0.04 1.80 1.72 2gl1A4 ARG 31 HG2 0.02 -0.05 -0.16 -0.04 1.67 1.44 2gl1A4 ARG 31 HG3 0.02 -0.01 -0.25 -0.04 1.67 1.39 2gl1A4 ARG 31 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 2gl1A4 ARG 31 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.12 2gl1A4 SER 32 H 0.03 0.31 0.23 -0.55 8.46 8.48 2gl1A4 SER 32 HA 0.02 0.23 0.74 -0.75 4.49 4.72 2gl1A4 SER 32 HB2 0.02 -0.05 -0.09 -0.04 3.95 3.80 2gl1A4 SER 32 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 2gl1A4 GLY 33 H 0.02 0.27 0.16 -0.55 8.43 8.33 2gl1A4 GLY 33 HA2 0.05 0.31 0.80 -0.51 4.01 4.66 2gl1A4 GLY 33 HA3 0.02 0.02 -0.03 -0.51 4.01 3.51 2gl1A4 ARG 34 H 0.08 0.95 0.32 -0.55 8.46 9.26 2gl1A4 ARG 34 HA 0.00 0.07 1.07 -0.75 4.34 4.73 2gl1A4 ARG 34 HB2 0.01 0.07 0.00 -0.04 1.90 1.94 2gl1A4 ARG 34 HB3 -0.03 0.04 -0.09 -0.04 1.80 1.68 2gl1A4 ARG 34 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 2gl1A4 ARG 34 HG3 0.01 -0.06 -0.32 -0.04 1.67 1.26 2gl1A4 ARG 34 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.11 2gl1A4 ARG 34 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.13 2gl1A4 CYS 35 H -0.02 0.14 0.13 -0.55 8.50 8.21 2gl1A4 CYS 35 HA -0.00 0.20 0.75 -0.75 4.58 4.78 2gl1A4 CYS 35 HB2 -0.01 -0.08 -0.63 -0.04 2.97 2.21 2gl1A4 CYS 35 HB3 -0.03 -0.01 0.01 -0.04 2.97 2.89 2gl1A4 ARG 36 H 0.02 0.37 0.21 -0.55 8.46 8.52 2gl1A4 ARG 36 HA -0.16 0.24 0.79 -0.75 4.34 4.46 2gl1A4 ARG 36 HB2 -0.17 0.02 0.07 -0.04 1.90 1.77 2gl1A4 ARG 36 HB3 -0.31 -0.01 0.11 -0.04 1.80 1.55 2gl1A4 ARG 36 HG2 -0.28 0.03 -0.18 -0.04 1.67 1.20 2gl1A4 ARG 36 HG3 -0.18 0.08 -0.15 -0.04 1.67 1.37 2gl1A4 ARG 36 HD2 -0.81 0.03 -0.11 -0.04 3.22 2.29 2gl1A4 ARG 36 HD3 -2.40 0.01 -0.08 -0.04 3.22 0.71 2gl1A4 ASP 37 H -0.20 0.24 0.14 -0.55 8.40 8.04 2gl1A4 ASP 37 HA -0.59 0.18 0.40 -0.75 4.63 3.87 2gl1A4 ASP 37 HB2 -0.13 0.02 0.07 -0.04 2.71 2.63 2gl1A4 ASP 37 HB3 -0.17 0.07 0.17 -0.04 2.70 2.72 2gl1A4 ASP 38 H -0.13 -0.08 -0.86 -0.55 8.40 6.79 2gl1A4 ASP 38 HA 0.10 0.17 0.55 -0.75 4.63 4.70 2gl1A4 ASP 38 HB2 0.05 0.02 0.02 -0.04 2.71 2.76 2gl1A4 ASP 38 HB3 0.19 -0.06 -0.02 -0.04 2.70 2.77 2gl1A4 PHE 39 H -0.19 0.40 -0.18 -0.55 8.34 7.82 2gl1A4 PHE 39 HA 0.02 0.10 0.29 -0.75 4.62 4.28 2gl1A4 PHE 39 HB2 0.02 0.19 0.02 -0.04 3.15 3.35 2gl1A4 PHE 39 HB3 -0.00 -0.10 0.26 -0.04 3.06 3.18 2gl1A4 PHE 39 HD2 0.01 0.09 -0.12 -0.04 7.28 7.21 2gl1A4 PHE 39 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 2gl1A4 PHE 39 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 2gl1A4 ARG 40 H 0.20 0.01 -0.32 -0.55 8.46 7.80 2gl1A4 ARG 40 HA 0.10 0.29 0.99 -0.75 4.34 4.96 2gl1A4 ARG 40 HB2 0.13 -0.08 -0.07 -0.04 1.90 1.84 2gl1A4 ARG 40 HB3 -0.04 0.06 0.10 -0.04 1.80 1.87 2gl1A4 ARG 40 HG2 0.07 0.12 -0.07 -0.04 1.67 1.76 2gl1A4 ARG 40 HG3 0.14 0.09 -0.32 -0.04 1.67 1.53 2gl1A4 ARG 40 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 2gl1A4 ARG 40 HD3 0.04 -0.06 -0.04 -0.04 3.22 3.12 2gl1A4 CYS 41 H -0.15 0.30 0.15 -0.55 8.50 8.25 2gl1A4 CYS 41 HA -0.10 0.10 0.65 -0.75 4.58 4.47 2gl1A4 CYS 41 HB2 -1.12 -0.00 0.01 -0.04 2.97 1.82 2gl1A4 CYS 41 HB3 -0.70 0.07 0.17 -0.04 2.97 2.47 2gl1A4 TRP 42 H 0.19 0.57 0.28 -0.55 7.97 8.46 2gl1A4 TRP 42 HA -0.04 0.15 0.78 -0.75 4.62 4.75 2gl1A4 TRP 42 HB2 -0.05 0.05 0.12 -0.04 3.23 3.30 2gl1A4 TRP 42 HB3 -0.03 0.04 -0.22 -0.04 3.23 2.97 2gl1A4 TRP 42 HD1 -0.07 0.23 -0.22 -0.04 7.22 7.12 2gl1A4 TRP 42 HE1 -0.02 -0.03 -0.12 -0.04 10.20 9.99 2gl1A4 TRP 42 HE3 -0.02 -0.01 -0.58 -0.04 7.59 6.95 2gl1A4 TRP 42 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.37 2gl1A4 TRP 42 HZ3 -0.01 0.25 -0.00 -0.04 7.13 7.33 2gl1A4 TRP 42 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.17 2gl1A4 CYS 43 H 0.04 0.68 0.22 -0.55 8.50 8.89 2gl1A4 CYS 43 HA 0.07 0.13 0.93 -0.75 4.58 4.95 2gl1A4 CYS 43 HB2 0.03 0.08 0.09 -0.04 2.97 3.13 2gl1A4 CYS 43 HB3 0.04 0.10 0.07 -0.04 2.97 3.14 2gl1A4 THR 44 H 0.06 0.49 0.20 -0.55 8.28 8.48 2gl1A4 THR 44 HA 0.08 0.21 0.76 -0.75 4.39 4.68 2gl1A4 THR 44 HB 0.03 -0.17 0.07 -0.04 4.32 4.21 2gl1A4 THR 44 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 2gl1A4 ARG 45 H 0.05 1.00 0.40 -0.55 8.46 9.36 2gl1A4 ARG 45 HA 0.03 -0.00 0.67 -0.75 4.34 4.29 2gl1A4 ARG 45 HB2 0.03 0.08 0.06 -0.04 1.90 2.03 2gl1A4 ARG 45 HB3 0.03 0.06 -0.06 -0.04 1.80 1.80 2gl1A4 ARG 45 HG2 0.05 0.02 -0.26 -0.04 1.67 1.44 2gl1A4 ARG 45 HG3 0.04 -0.06 -0.15 -0.04 1.67 1.45 2gl1A4 ARG 45 HD2 0.02 0.04 -0.08 -0.04 3.22 3.17 2gl1A4 ARG 45 HD3 0.03 0.03 -0.12 -0.04 3.22 3.12 2gl1A4 ASN 46 H 0.02 0.18 0.16 -0.55 8.53 8.34 2gl1A4 ASN 46 HA 0.02 -0.03 0.59 -0.75 4.76 4.59 2gl1A4 ASN 46 HB2 0.02 0.04 0.18 -0.04 2.88 3.08 2gl1A4 ASN 46 HB3 0.01 0.06 -0.01 -0.04 2.79 2.81 2gl1A4 ASN 46 HD21 0.02 -0.11 -0.12 -0.04 7.03 6.77 2gl1A4 ASN 46 HD22 0.01 0.05 -0.03 -0.04 7.74 7.74 2gl1A4 CYS 47 H 0.01 0.02 0.20 -0.55 8.50 8.18 2gl1A4 CYS 47 HA 0.01 0.19 0.32 -0.75 4.58 4.35 2gl1A4 CYS 47 HB2 0.01 0.05 0.04 -0.04 2.97 3.04 2gl1A4 CYS 47 HB3 0.02 0.15 -0.19 -0.04 2.97 2.90