============================================================================= 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 -0.367 -3.613 -6.760 -99.200 -91.000 PHE 15 1.000 -2.511 -1.707 -13.611 -99.200 -91.000 HIS 23 0.900 -1.227 -6.701 -1.894 -99.200 -91.000 HIS 29 0.900 -3.289 -10.026 8.164 -99.200 -91.000 PHE 39 1.000 3.167 4.496 -13.647 -99.200 -91.000 TRP 42 1.040 4.332 4.053 -2.201 -99.200 -91.000 TRP6 42 1.020 6.266 4.454 -0.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gl1A7 LYS 1 HA 0.01 -0.05 0.14 -0.75 4.32 3.67 2gl1A7 LYS 1 HB2 0.00 0.04 -0.00 -0.04 1.87 1.87 2gl1A7 LYS 1 HB3 0.00 -0.34 0.18 -0.04 1.79 1.59 2gl1A7 LYS 1 HG2 0.00 0.04 0.06 -0.04 1.46 1.53 2gl1A7 LYS 1 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 2gl1A7 LYS 1 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 2gl1A7 LYS 1 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 2gl1A7 LYS 1 HE2 0.00 0.04 0.02 -0.04 2.99 3.02 2gl1A7 LYS 1 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 2gl1A7 THR 2 H 0.01 -0.25 0.13 -0.55 8.28 7.62 2gl1A7 THR 2 HA 0.02 -0.07 0.60 -0.75 4.39 4.18 2gl1A7 THR 2 HB 0.01 0.05 -0.08 -0.04 4.32 4.26 2gl1A7 THR 2 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.08 2gl1A7 CYS 3 H 0.03 0.53 0.22 -0.55 8.50 8.73 2gl1A7 CYS 3 HA 0.05 0.19 0.66 -0.75 4.58 4.73 2gl1A7 CYS 3 HB2 0.04 0.00 -0.01 -0.04 2.97 2.96 2gl1A7 CYS 3 HB3 0.05 0.03 -0.04 -0.04 2.97 2.97 2gl1A7 GLU 4 H 0.12 0.29 0.19 -0.55 8.60 8.65 2gl1A7 GLU 4 HA 0.16 0.33 1.01 -0.75 4.29 5.03 2gl1A7 GLU 4 HB2 0.07 0.02 -0.34 -0.04 2.09 1.80 2gl1A7 GLU 4 HB3 0.13 -0.01 0.02 -0.04 1.99 2.09 2gl1A7 GLU 4 HG2 0.47 -0.05 -0.25 -0.04 2.34 2.47 2gl1A7 GLU 4 HG3 0.21 0.07 -0.36 -0.04 2.34 2.22 2gl1A7 ASN 5 H 0.22 0.76 0.32 -0.55 8.53 9.29 2gl1A7 ASN 5 HA 0.02 0.11 0.72 -0.75 4.76 4.85 2gl1A7 ASN 5 HB2 0.05 -0.01 -0.23 -0.04 2.88 2.65 2gl1A7 ASN 5 HB3 -0.02 0.05 -0.07 -0.04 2.79 2.72 2gl1A7 ASN 5 HD21 0.04 0.05 0.05 -0.04 7.03 7.13 2gl1A7 ASN 5 HD22 -0.03 -0.01 0.05 -0.04 7.74 7.71 2gl1A7 LEU 6 H -0.59 0.15 0.17 -0.55 8.37 7.55 2gl1A7 LEU 6 HA -0.72 0.18 0.66 -0.75 4.35 3.71 2gl1A7 LEU 6 HB2 -0.42 -0.01 0.06 -0.04 1.64 1.23 2gl1A7 LEU 6 HB3 -0.47 0.13 0.08 -0.04 1.64 1.34 2gl1A7 LEU 6 HG -2.26 -0.03 -0.07 -0.04 1.64 -0.75 2gl1A7 LEU 6 HD13 -0.87 -0.02 0.06 -0.04 0.93 0.06 2gl1A7 LEU 6 HD23 -0.35 0.01 -0.01 -0.04 0.89 0.49 2gl1A7 ALA 7 H -0.19 0.73 0.36 -0.55 8.40 8.75 2gl1A7 ALA 7 HA 0.04 0.06 0.61 -0.75 4.34 4.29 2gl1A7 ALA 7 HB3 0.10 -0.01 0.09 -0.04 1.41 1.55 2gl1A7 ASN 8 H 0.05 0.18 0.22 -0.55 8.53 8.43 2gl1A7 ASN 8 HA -0.02 0.15 0.28 -0.75 4.76 4.42 2gl1A7 ASN 8 HB2 -0.00 0.02 0.08 -0.04 2.88 2.93 2gl1A7 ASN 8 HB3 -0.01 0.06 0.10 -0.04 2.79 2.90 2gl1A7 ASN 8 HD21 0.03 0.06 -0.00 -0.04 7.03 7.08 2gl1A7 ASN 8 HD22 0.03 0.01 0.10 -0.04 7.74 7.83 2gl1A7 THR 9 H 0.21 -0.01 -0.22 -0.55 8.28 7.71 2gl1A7 THR 9 HA 0.06 0.33 0.94 -0.75 4.39 4.97 2gl1A7 THR 9 HB 0.18 0.01 0.11 -0.04 4.32 4.58 2gl1A7 THR 9 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 2gl1A7 TYR 10 H 0.10 0.19 -0.55 -0.55 8.29 7.48 2gl1A7 TYR 10 HA -0.28 0.13 0.82 -0.75 4.56 4.48 2gl1A7 TYR 10 HB2 -0.73 -0.08 -0.00 -0.04 3.06 2.21 2gl1A7 TYR 10 HB3 -0.20 0.09 0.17 -0.04 2.98 3.00 2gl1A7 TYR 10 HD2 -0.26 0.05 -0.14 -0.04 7.15 6.75 2gl1A7 TYR 10 HE2 -0.05 0.02 -0.49 -0.04 6.85 6.29 2gl1A7 ARG 11 H -0.30 0.21 0.03 -0.55 8.46 7.85 2gl1A7 ARG 11 HA -0.06 0.17 0.72 -0.75 4.34 4.41 2gl1A7 ARG 11 HB2 -0.06 0.05 -0.10 -0.04 1.90 1.74 2gl1A7 ARG 11 HB3 -0.10 -0.02 0.14 -0.04 1.80 1.78 2gl1A7 ARG 11 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.55 2gl1A7 ARG 11 HG3 -0.05 -0.01 -0.12 -0.04 1.67 1.45 2gl1A7 ARG 11 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2gl1A7 ARG 11 HD3 -0.03 0.00 0.03 -0.04 3.22 3.18 2gl1A7 GLY 12 H -0.04 0.23 0.18 -0.55 8.43 8.25 2gl1A7 GLY 12 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.73 2gl1A7 GLY 12 HA3 -0.09 0.23 0.97 -0.51 4.01 4.61 2gl1A7 PRO 13 HA 0.03 0.34 0.68 -0.51 4.44 4.98 2gl1A7 PRO 13 HB2 -0.55 0.02 -0.09 -0.04 2.28 1.61 2gl1A7 PRO 13 HB3 -0.10 0.02 0.13 -0.04 2.02 2.03 2gl1A7 PRO 13 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 2gl1A7 PRO 13 HG3 -0.11 0.04 0.08 -0.04 2.03 2.00 2gl1A7 PRO 13 HD2 -0.02 0.10 0.20 -0.04 3.68 3.91 2gl1A7 PRO 13 HD3 -0.03 0.09 0.25 -0.04 3.65 3.92 2gl1A7 CYS 14 H 0.04 0.51 0.12 -0.55 8.50 8.62 2gl1A7 CYS 14 HA 0.15 0.06 0.57 -0.75 4.58 4.60 2gl1A7 CYS 14 HB2 -0.10 -0.03 -0.41 -0.04 2.97 2.39 2gl1A7 CYS 14 HB3 -0.05 -0.03 -0.29 -0.04 2.97 2.57 2gl1A7 PHE 15 H 0.21 0.11 0.13 -0.55 8.34 8.24 2gl1A7 PHE 15 HA 0.09 0.27 0.93 -0.75 4.62 5.16 2gl1A7 PHE 15 HB2 0.10 -0.04 0.06 -0.04 3.15 3.23 2gl1A7 PHE 15 HB3 0.07 0.01 0.04 -0.04 3.06 3.13 2gl1A7 PHE 15 HD2 0.11 -0.03 -0.02 -0.04 7.28 7.30 2gl1A7 PHE 15 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 2gl1A7 PHE 15 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2gl1A7 THR 16 H 0.15 0.09 0.09 -0.55 8.28 8.06 2gl1A7 THR 16 HA 0.06 0.23 0.78 -0.75 4.39 4.72 2gl1A7 THR 16 HB 0.10 -0.09 0.02 -0.04 4.32 4.31 2gl1A7 THR 16 HG23 0.05 -0.04 0.04 -0.04 1.22 1.22 2gl1A7 THR 17 H 0.02 0.31 0.16 -0.55 8.28 8.22 2gl1A7 THR 17 HA -0.01 0.02 0.47 -0.75 4.39 4.12 2gl1A7 THR 17 HB 0.01 0.03 0.22 -0.04 4.32 4.54 2gl1A7 THR 17 HG23 0.00 0.07 0.08 -0.04 1.22 1.32 2gl1A7 GLY 18 H 0.02 0.15 -0.04 -0.55 8.43 8.02 2gl1A7 GLY 18 HA2 0.02 0.13 0.35 -0.51 4.01 4.00 2gl1A7 GLY 18 HA3 0.03 0.11 0.28 -0.51 4.01 3.92 2gl1A7 SER 19 H 0.05 0.05 -0.56 -0.55 8.46 7.45 2gl1A7 SER 19 HA 0.08 0.15 0.52 -0.75 4.49 4.48 2gl1A7 SER 19 HB2 0.13 0.07 0.12 -0.04 3.95 4.23 2gl1A7 SER 19 HB3 0.17 0.07 0.02 -0.04 3.93 4.15 2gl1A7 CYS 20 H 0.01 0.45 -0.06 -0.55 8.50 8.34 2gl1A7 CYS 20 HA -0.14 0.05 0.33 -0.75 4.58 4.06 2gl1A7 CYS 20 HB2 -0.19 -0.00 -0.06 -0.04 2.97 2.68 2gl1A7 CYS 20 HB3 -0.04 0.13 -0.06 -0.04 2.97 2.95 2gl1A7 ASP 21 H 0.02 0.87 -0.06 -0.55 8.40 8.67 2gl1A7 ASP 21 HA 0.03 -0.08 0.31 -0.75 4.63 4.13 2gl1A7 ASP 21 HB2 0.02 0.22 0.21 -0.04 2.71 3.12 2gl1A7 ASP 21 HB3 0.02 0.04 0.14 -0.04 2.70 2.87 2gl1A7 ASP 22 H 0.05 0.37 -0.38 -0.55 8.40 7.89 2gl1A7 ASP 22 HA 0.02 0.03 0.33 -0.75 4.63 4.25 2gl1A7 ASP 22 HB2 0.04 0.09 0.18 -0.04 2.71 2.97 2gl1A7 ASP 22 HB3 0.08 0.10 0.18 -0.04 2.70 3.02 2gl1A7 HIS 23 H 0.16 0.53 -0.24 -0.55 8.41 8.32 2gl1A7 HIS 23 HA 0.05 0.01 0.42 -0.75 4.63 4.36 2gl1A7 HIS 23 HB2 0.15 0.02 0.08 -0.04 3.26 3.47 2gl1A7 HIS 23 HB3 0.06 0.14 0.16 -0.04 3.20 3.52 2gl1A7 HIS 23 HD2 0.04 0.00 -0.20 -0.04 6.97 6.77 2gl1A7 HIS 23 HE1 0.07 0.12 -0.25 -0.04 7.75 7.64 2gl1A7 CYS 24 H 0.10 0.65 -0.17 -0.55 8.50 8.53 2gl1A7 CYS 24 HA -0.03 -0.04 0.34 -0.75 4.58 4.09 2gl1A7 CYS 24 HB2 0.04 0.06 -0.26 -0.04 2.97 2.77 2gl1A7 CYS 24 HB3 0.03 -0.00 -0.11 -0.04 2.97 2.85 2gl1A7 LYS 25 H -0.01 0.55 -0.27 -0.55 8.42 8.14 2gl1A7 LYS 25 HA -0.04 0.28 0.32 -0.75 4.32 4.12 2gl1A7 LYS 25 HB2 -0.03 0.02 0.24 -0.04 1.87 2.06 2gl1A7 LYS 25 HB3 -0.05 -0.02 0.00 -0.04 1.79 1.69 2gl1A7 LYS 25 HG2 -0.00 0.17 -0.08 -0.04 1.46 1.50 2gl1A7 LYS 25 HG3 -0.01 -0.13 -0.08 -0.04 1.46 1.20 2gl1A7 LYS 25 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 2gl1A7 LYS 25 HD3 -0.01 0.23 -0.06 -0.04 1.68 1.80 2gl1A7 LYS 25 HE2 0.00 -0.13 0.08 -0.04 2.99 2.90 2gl1A7 LYS 25 HE3 -0.00 -0.11 0.00 -0.04 2.99 2.84 2gl1A7 ASN 26 H -0.07 0.59 0.10 -0.55 8.53 8.60 2gl1A7 ASN 26 HA -0.21 0.08 0.29 -0.75 4.76 4.16 2gl1A7 ASN 26 HB2 -0.06 -0.04 0.10 -0.04 2.88 2.83 2gl1A7 ASN 26 HB3 -0.05 0.07 0.17 -0.04 2.79 2.94 2gl1A7 ASN 26 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.84 2gl1A7 ASN 26 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.55 2gl1A7 LYS 27 H -0.16 0.32 0.01 -0.55 8.42 8.04 2gl1A7 LYS 27 HA -0.04 0.12 0.49 -0.75 4.32 4.14 2gl1A7 LYS 27 HB2 -0.15 -0.08 0.12 -0.04 1.87 1.72 2gl1A7 LYS 27 HB3 -0.60 0.06 0.13 -0.04 1.79 1.35 2gl1A7 LYS 27 HG2 -0.02 0.00 0.03 -0.04 1.46 1.44 2gl1A7 LYS 27 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2gl1A7 LYS 27 HD2 -0.09 -0.09 -0.17 -0.04 1.69 1.30 2gl1A7 LYS 27 HD3 -0.02 0.07 -0.13 -0.04 1.68 1.56 2gl1A7 LYS 27 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 2gl1A7 LYS 27 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2gl1A7 GLU 28 H -0.18 0.39 -0.01 -0.55 8.60 8.26 2gl1A7 GLU 28 HA 0.02 0.18 0.55 -0.75 4.29 4.29 2gl1A7 GLU 28 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.11 2gl1A7 GLU 28 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 2gl1A7 GLU 28 HG2 -0.06 0.09 -0.18 -0.04 2.34 2.15 2gl1A7 GLU 28 HG3 -0.41 0.05 -0.13 -0.04 2.34 1.81 2gl1A7 HIS 29 H -0.05 0.06 -0.60 -0.55 8.41 7.28 2gl1A7 HIS 29 HA -0.02 0.32 0.36 -0.75 4.63 4.54 2gl1A7 HIS 29 HB2 -0.02 0.05 -0.20 -0.04 3.26 3.05 2gl1A7 HIS 29 HB3 -0.01 -0.10 0.22 -0.04 3.20 3.27 2gl1A7 HIS 29 HD2 -0.03 0.25 -0.20 -0.04 6.97 6.93 2gl1A7 HIS 29 HE1 -0.01 -0.09 0.02 -0.04 7.75 7.63 2gl1A7 LEU 30 H 0.01 0.72 -0.07 -0.55 8.37 8.48 2gl1A7 LEU 30 HA 0.04 0.22 0.95 -0.75 4.35 4.80 2gl1A7 LEU 30 HB2 0.03 -0.05 -0.07 -0.04 1.64 1.51 2gl1A7 LEU 30 HB3 0.03 -0.15 0.07 -0.04 1.64 1.56 2gl1A7 LEU 30 HG 0.04 0.28 -0.25 -0.04 1.64 1.67 2gl1A7 LEU 30 HD13 0.03 -0.05 -0.14 -0.04 0.93 0.74 2gl1A7 LEU 30 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 2gl1A7 ARG 31 H 0.03 0.20 0.25 -0.55 8.46 8.38 2gl1A7 ARG 31 HA 0.01 0.08 0.38 -0.75 4.34 4.05 2gl1A7 ARG 31 HB2 0.02 -0.11 0.35 -0.04 1.90 2.13 2gl1A7 ARG 31 HB3 0.02 0.11 0.16 -0.04 1.80 2.05 2gl1A7 ARG 31 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 2gl1A7 ARG 31 HG3 0.01 -0.13 0.01 -0.04 1.67 1.52 2gl1A7 ARG 31 HD2 0.01 -0.03 -0.21 -0.04 3.22 2.95 2gl1A7 ARG 31 HD3 0.01 0.06 -0.22 -0.04 3.22 3.02 2gl1A7 SER 32 H 0.03 0.50 0.28 -0.55 8.46 8.72 2gl1A7 SER 32 HA 0.02 0.17 0.55 -0.75 4.49 4.48 2gl1A7 SER 32 HB2 0.02 -0.03 -0.10 -0.04 3.95 3.79 2gl1A7 SER 32 HB3 0.01 -0.07 0.13 -0.04 3.93 3.96 2gl1A7 GLY 33 H 0.02 0.26 0.19 -0.55 8.43 8.36 2gl1A7 GLY 33 HA2 0.06 0.31 0.86 -0.51 4.01 4.73 2gl1A7 GLY 33 HA3 0.04 0.01 -0.04 -0.51 4.01 3.50 2gl1A7 ARG 34 H 0.08 0.88 0.31 -0.55 8.46 9.18 2gl1A7 ARG 34 HA 0.01 0.03 0.94 -0.75 4.34 4.56 2gl1A7 ARG 34 HB2 0.02 0.08 -0.02 -0.04 1.90 1.93 2gl1A7 ARG 34 HB3 -0.02 0.03 -0.13 -0.04 1.80 1.64 2gl1A7 ARG 34 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2gl1A7 ARG 34 HG3 0.01 -0.02 -0.39 -0.04 1.67 1.23 2gl1A7 ARG 34 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.08 2gl1A7 ARG 34 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.10 2gl1A7 CYS 35 H -0.01 0.15 0.12 -0.55 8.50 8.21 2gl1A7 CYS 35 HA 0.00 0.22 0.79 -0.75 4.58 4.83 2gl1A7 CYS 35 HB2 -0.03 -0.13 -0.25 -0.04 2.97 2.52 2gl1A7 CYS 35 HB3 -0.03 0.02 0.11 -0.04 2.97 3.03 2gl1A7 ARG 36 H 0.11 0.45 0.21 -0.55 8.46 8.68 2gl1A7 ARG 36 HA -0.10 0.15 0.64 -0.75 4.34 4.26 2gl1A7 ARG 36 HB2 -0.12 0.05 -0.04 -0.04 1.90 1.75 2gl1A7 ARG 36 HB3 -0.29 0.03 -0.06 -0.04 1.80 1.43 2gl1A7 ARG 36 HG2 -0.24 0.00 -0.13 -0.04 1.67 1.26 2gl1A7 ARG 36 HG3 -0.14 0.02 -0.15 -0.04 1.67 1.36 2gl1A7 ARG 36 HD2 -0.62 0.02 -0.11 -0.04 3.22 2.47 2gl1A7 ARG 36 HD3 -2.23 0.01 -0.12 -0.04 3.22 0.83 2gl1A7 ASP 37 H -0.12 0.19 0.05 -0.55 8.40 7.97 2gl1A7 ASP 37 HA -0.18 0.06 0.61 -0.75 4.63 4.37 2gl1A7 ASP 37 HB2 -0.10 0.02 0.13 -0.04 2.71 2.72 2gl1A7 ASP 37 HB3 -0.09 0.03 0.23 -0.04 2.70 2.83 2gl1A7 ASP 38 H -0.08 0.47 0.32 -0.55 8.40 8.57 2gl1A7 ASP 38 HA 0.11 0.13 0.28 -0.75 4.63 4.39 2gl1A7 ASP 38 HB2 0.12 0.15 -0.16 -0.04 2.71 2.78 2gl1A7 ASP 38 HB3 0.35 -0.05 -0.15 -0.04 2.70 2.81 2gl1A7 PHE 39 H -0.25 0.06 0.26 -0.55 8.34 7.86 2gl1A7 PHE 39 HA -0.03 0.07 0.38 -0.75 4.62 4.29 2gl1A7 PHE 39 HB2 -0.00 0.20 0.09 -0.04 3.15 3.40 2gl1A7 PHE 39 HB3 -0.06 -0.09 0.31 -0.04 3.06 3.19 2gl1A7 PHE 39 HD2 -0.06 0.02 -0.07 -0.04 7.28 7.13 2gl1A7 PHE 39 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 2gl1A7 PHE 39 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2gl1A7 ARG 40 H 0.15 0.09 -0.35 -0.55 8.46 7.81 2gl1A7 ARG 40 HA 0.05 0.28 1.06 -0.75 4.34 4.98 2gl1A7 ARG 40 HB2 0.18 -0.06 -0.10 -0.04 1.90 1.88 2gl1A7 ARG 40 HB3 -0.18 0.05 -0.01 -0.04 1.80 1.62 2gl1A7 ARG 40 HG2 0.12 0.16 -0.35 -0.04 1.67 1.56 2gl1A7 ARG 40 HG3 0.02 -0.02 -0.06 -0.04 1.67 1.56 2gl1A7 ARG 40 HD2 0.06 0.19 0.07 -0.04 3.22 3.50 2gl1A7 ARG 40 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.14 2gl1A7 CYS 41 H -0.16 0.29 0.17 -0.55 8.50 8.25 2gl1A7 CYS 41 HA -0.10 0.12 0.73 -0.75 4.58 4.58 2gl1A7 CYS 41 HB2 -1.02 -0.03 0.04 -0.04 2.97 1.93 2gl1A7 CYS 41 HB3 -0.58 0.09 0.21 -0.04 2.97 2.64 2gl1A7 TRP 42 H 0.21 0.71 0.34 -0.55 7.97 8.68 2gl1A7 TRP 42 HA -0.03 0.20 0.96 -0.75 4.62 5.00 2gl1A7 TRP 42 HB2 -0.04 -0.03 0.11 -0.04 3.23 3.22 2gl1A7 TRP 42 HB3 -0.02 0.07 -0.17 -0.04 3.23 3.06 2gl1A7 TRP 42 HD1 -0.05 0.18 -0.24 -0.04 7.22 7.06 2gl1A7 TRP 42 HE1 -0.02 -0.01 -0.16 -0.04 10.20 9.97 2gl1A7 TRP 42 HE3 -0.01 -0.01 -0.58 -0.04 7.59 6.95 2gl1A7 TRP 42 HZ2 -0.00 0.02 -0.06 -0.04 7.44 7.35 2gl1A7 TRP 42 HZ3 -0.00 0.22 -0.06 -0.04 7.13 7.25 2gl1A7 TRP 42 HH2 -0.00 0.02 -0.02 -0.04 7.19 7.15 2gl1A7 CYS 43 H 0.06 0.53 0.27 -0.55 8.50 8.82 2gl1A7 CYS 43 HA 0.08 0.11 0.94 -0.75 4.58 4.96 2gl1A7 CYS 43 HB2 0.05 0.04 0.05 -0.04 2.97 3.07 2gl1A7 CYS 43 HB3 0.05 0.08 0.04 -0.04 2.97 3.10 2gl1A7 THR 44 H 0.06 0.69 0.35 -0.55 8.28 8.82 2gl1A7 THR 44 HA 0.09 0.35 1.20 -0.75 4.39 5.27 2gl1A7 THR 44 HB 0.07 -0.03 -0.23 -0.04 4.32 4.09 2gl1A7 THR 44 HG23 0.03 -0.03 -0.22 -0.04 1.22 0.96 2gl1A7 ARG 45 H 0.05 0.88 0.40 -0.55 8.46 9.23 2gl1A7 ARG 45 HA 0.03 0.02 0.66 -0.75 4.34 4.30 2gl1A7 ARG 45 HB2 0.03 0.07 0.18 -0.04 1.90 2.13 2gl1A7 ARG 45 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 2gl1A7 ARG 45 HG2 0.04 0.01 -0.14 -0.04 1.67 1.54 2gl1A7 ARG 45 HG3 0.03 -0.11 -0.22 -0.04 1.67 1.33 2gl1A7 ARG 45 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 2gl1A7 ARG 45 HD3 0.03 -0.05 -0.08 -0.04 3.22 3.08 2gl1A7 ASN 46 H 0.02 0.17 0.19 -0.55 8.53 8.36 2gl1A7 ASN 46 HA 0.01 0.02 0.73 -0.75 4.76 4.77 2gl1A7 ASN 46 HB2 0.01 0.05 0.14 -0.04 2.88 3.05 2gl1A7 ASN 46 HB3 0.01 0.03 0.09 -0.04 2.79 2.88 2gl1A7 ASN 46 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 2gl1A7 ASN 46 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2gl1A7 CYS 47 H 0.01 -0.01 0.19 -0.55 8.50 8.14 2gl1A7 CYS 47 HA 0.01 0.17 0.17 -0.75 4.58 4.17 2gl1A7 CYS 47 HB2 0.01 0.05 0.06 -0.04 2.97 3.05 2gl1A7 CYS 47 HB3 0.02 0.18 -0.07 -0.04 2.97 3.05