============================================================================= 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 -1.591 -4.282 -5.594 -99.200 -91.000 PHE 15 1.000 -5.325 -1.666 -13.398 -99.200 -91.000 HIS 23 0.900 -1.389 -6.439 -1.018 -99.200 -91.000 HIS 29 0.900 -2.657 -9.386 8.332 -99.200 -91.000 PHE 39 1.000 1.296 4.114 -13.852 -99.200 -91.000 TRP 42 1.040 3.636 3.815 -2.942 -99.200 -91.000 TRP6 42 1.020 5.665 4.451 -1.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gl1A16 LYS 1 HA 0.00 -0.00 0.16 -0.75 4.32 3.73 2gl1A16 LYS 1 HB2 0.01 -0.06 -0.09 -0.04 1.87 1.69 2gl1A16 LYS 1 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 2gl1A16 LYS 1 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 2gl1A16 LYS 1 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 2gl1A16 LYS 1 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2gl1A16 LYS 1 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 2gl1A16 LYS 1 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2gl1A16 LYS 1 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2gl1A16 THR 2 H 0.01 0.17 0.12 -0.55 8.28 8.03 2gl1A16 THR 2 HA 0.02 0.21 1.13 -0.75 4.39 5.00 2gl1A16 THR 2 HB 0.01 0.01 -0.08 -0.04 4.32 4.22 2gl1A16 THR 2 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 2gl1A16 CYS 3 H 0.03 0.79 0.35 -0.55 8.50 9.13 2gl1A16 CYS 3 HA 0.04 0.15 0.92 -0.75 4.58 4.93 2gl1A16 CYS 3 HB2 0.04 0.08 0.01 -0.04 2.97 3.06 2gl1A16 CYS 3 HB3 0.05 0.01 0.00 -0.04 2.97 2.99 2gl1A16 GLU 4 H 0.10 0.24 0.17 -0.55 8.60 8.57 2gl1A16 GLU 4 HA 0.15 0.27 1.15 -0.75 4.29 5.11 2gl1A16 GLU 4 HB2 0.06 -0.02 -0.24 -0.04 2.09 1.85 2gl1A16 GLU 4 HB3 0.10 -0.01 0.01 -0.04 1.99 2.04 2gl1A16 GLU 4 HG2 0.52 -0.02 -0.33 -0.04 2.34 2.47 2gl1A16 GLU 4 HG3 0.19 0.04 -0.45 -0.04 2.34 2.09 2gl1A16 ASN 5 H 0.21 0.80 0.30 -0.55 8.53 9.29 2gl1A16 ASN 5 HA 0.13 0.10 0.80 -0.75 4.76 5.04 2gl1A16 ASN 5 HB2 0.02 0.04 -0.01 -0.04 2.88 2.89 2gl1A16 ASN 5 HB3 -0.08 0.01 0.09 -0.04 2.79 2.77 2gl1A16 ASN 5 HD21 0.01 -0.05 0.09 -0.04 7.03 7.03 2gl1A16 ASN 5 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 2gl1A16 LEU 6 H -0.70 0.14 0.16 -0.55 8.37 7.42 2gl1A16 LEU 6 HA -1.14 0.14 0.54 -0.75 4.35 3.13 2gl1A16 LEU 6 HB2 -0.47 -0.03 0.14 -0.04 1.64 1.23 2gl1A16 LEU 6 HB3 -0.44 0.10 -0.13 -0.04 1.64 1.13 2gl1A16 LEU 6 HG -1.61 -0.05 0.06 -0.04 1.64 -0.01 2gl1A16 LEU 6 HD13 -0.28 0.01 0.00 -0.04 0.93 0.63 2gl1A16 LEU 6 HD23 -0.93 0.02 -0.05 -0.04 0.89 -0.11 2gl1A16 ALA 7 H -0.29 0.84 0.25 -0.55 8.40 8.65 2gl1A16 ALA 7 HA -0.00 0.13 0.81 -0.75 4.34 4.53 2gl1A16 ALA 7 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 2gl1A16 ASN 8 H -0.03 0.38 0.12 -0.55 8.53 8.45 2gl1A16 ASN 8 HA -0.06 0.14 0.36 -0.75 4.76 4.44 2gl1A16 ASN 8 HB2 -0.03 0.02 0.08 -0.04 2.88 2.91 2gl1A16 ASN 8 HB3 -0.07 0.02 0.05 -0.04 2.79 2.75 2gl1A16 ASN 8 HD21 -0.00 0.00 -0.20 -0.04 7.03 6.79 2gl1A16 ASN 8 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 2gl1A16 THR 9 H 0.13 0.01 -0.42 -0.55 8.28 7.45 2gl1A16 THR 9 HA 0.05 0.23 0.71 -0.75 4.39 4.64 2gl1A16 THR 9 HB 0.26 -0.02 -0.07 -0.04 4.32 4.45 2gl1A16 THR 9 HG23 0.09 0.02 0.05 -0.04 1.22 1.33 2gl1A16 TYR 10 H 0.06 0.33 -0.63 -0.55 8.29 7.50 2gl1A16 TYR 10 HA -0.32 0.15 0.88 -0.75 4.56 4.52 2gl1A16 TYR 10 HB2 -1.12 -0.09 -0.04 -0.04 3.06 1.76 2gl1A16 TYR 10 HB3 -0.27 0.10 0.21 -0.04 2.98 2.97 2gl1A16 TYR 10 HD2 -0.48 0.01 -0.18 -0.04 7.15 6.45 2gl1A16 TYR 10 HE2 -0.07 0.15 -0.25 -0.04 6.85 6.64 2gl1A16 ARG 11 H -0.29 0.25 0.08 -0.55 8.46 7.94 2gl1A16 ARG 11 HA -0.02 0.19 0.99 -0.75 4.34 4.74 2gl1A16 ARG 11 HB2 -0.05 0.07 -0.15 -0.04 1.90 1.73 2gl1A16 ARG 11 HB3 -0.09 -0.01 0.05 -0.04 1.80 1.72 2gl1A16 ARG 11 HG2 -0.06 -0.01 -0.15 -0.04 1.67 1.41 2gl1A16 ARG 11 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 2gl1A16 ARG 11 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2gl1A16 ARG 11 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.15 2gl1A16 GLY 12 H -0.02 0.16 0.09 -0.55 8.43 8.12 2gl1A16 GLY 12 HA2 -0.05 0.02 0.31 -0.51 4.01 3.78 2gl1A16 GLY 12 HA3 -0.12 0.21 0.81 -0.51 4.01 4.40 2gl1A16 PRO 13 HA -0.07 0.22 0.55 -0.51 4.44 4.63 2gl1A16 PRO 13 HB2 -0.76 -0.03 0.04 -0.04 2.28 1.49 2gl1A16 PRO 13 HB3 -0.26 0.05 0.09 -0.04 2.02 1.86 2gl1A16 PRO 13 HG2 -0.04 0.03 0.09 -0.04 2.03 2.06 2gl1A16 PRO 13 HG3 -0.10 0.05 0.09 -0.04 2.03 2.02 2gl1A16 PRO 13 HD2 -0.04 0.10 0.18 -0.04 3.68 3.88 2gl1A16 PRO 13 HD3 -0.05 0.08 0.21 -0.04 3.65 3.85 2gl1A16 CYS 14 H -0.00 0.88 0.30 -0.55 8.50 9.12 2gl1A16 CYS 14 HA 0.06 0.00 0.51 -0.75 4.58 4.40 2gl1A16 CYS 14 HB2 -0.10 -0.01 -0.22 -0.04 2.97 2.60 2gl1A16 CYS 14 HB3 -0.02 -0.01 -0.41 -0.04 2.97 2.48 2gl1A16 PHE 15 H 0.12 0.10 0.15 -0.55 8.34 8.16 2gl1A16 PHE 15 HA 0.10 0.25 0.83 -0.75 4.62 5.05 2gl1A16 PHE 15 HB2 0.07 -0.07 0.11 -0.04 3.15 3.22 2gl1A16 PHE 15 HB3 0.06 -0.00 0.02 -0.04 3.06 3.10 2gl1A16 PHE 15 HD2 0.08 -0.04 0.01 -0.04 7.28 7.28 2gl1A16 PHE 15 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.35 2gl1A16 PHE 15 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.27 2gl1A16 THR 16 H 0.18 0.09 0.13 -0.55 8.28 8.13 2gl1A16 THR 16 HA 0.08 0.31 0.93 -0.75 4.39 4.95 2gl1A16 THR 16 HB 0.06 -0.14 0.10 -0.04 4.32 4.30 2gl1A16 THR 16 HG23 0.10 0.06 -0.15 -0.04 1.22 1.18 2gl1A16 THR 17 H 0.03 0.31 0.19 -0.55 8.28 8.26 2gl1A16 THR 17 HA -0.00 0.04 0.55 -0.75 4.39 4.23 2gl1A16 THR 17 HB 0.01 0.05 0.23 -0.04 4.32 4.56 2gl1A16 THR 17 HG23 0.01 0.08 0.16 -0.04 1.22 1.42 2gl1A16 GLY 18 H 0.04 0.12 -0.13 -0.55 8.43 7.90 2gl1A16 GLY 18 HA2 0.03 0.12 0.35 -0.51 4.01 4.00 2gl1A16 GLY 18 HA3 0.04 0.13 0.27 -0.51 4.01 3.94 2gl1A16 SER 19 H 0.07 0.13 -0.43 -0.55 8.46 7.69 2gl1A16 SER 19 HA 0.13 0.15 0.46 -0.75 4.49 4.47 2gl1A16 SER 19 HB2 0.17 -0.02 0.08 -0.04 3.95 4.14 2gl1A16 SER 19 HB3 0.16 0.04 0.11 -0.04 3.93 4.20 2gl1A16 CYS 20 H 0.01 0.17 -0.46 -0.55 8.50 7.67 2gl1A16 CYS 20 HA -0.21 0.13 0.40 -0.75 4.58 4.15 2gl1A16 CYS 20 HB2 -0.19 0.02 -0.12 -0.04 2.97 2.63 2gl1A16 CYS 20 HB3 -0.04 0.12 -0.10 -0.04 2.97 2.91 2gl1A16 ASP 21 H 0.02 0.84 0.12 -0.55 8.40 8.83 2gl1A16 ASP 21 HA 0.03 -0.09 0.36 -0.75 4.63 4.18 2gl1A16 ASP 21 HB2 0.02 0.20 0.26 -0.04 2.71 3.15 2gl1A16 ASP 21 HB3 0.03 -0.01 0.16 -0.04 2.70 2.83 2gl1A16 ASP 22 H 0.06 0.35 -0.26 -0.55 8.40 8.00 2gl1A16 ASP 22 HA 0.03 0.07 0.39 -0.75 4.63 4.36 2gl1A16 ASP 22 HB2 0.05 0.04 0.13 -0.04 2.71 2.88 2gl1A16 ASP 22 HB3 0.09 0.06 0.09 -0.04 2.70 2.89 2gl1A16 HIS 23 H 0.17 0.25 -0.42 -0.55 8.41 7.87 2gl1A16 HIS 23 HA 0.04 0.02 0.35 -0.75 4.63 4.28 2gl1A16 HIS 23 HB2 0.24 0.07 0.12 -0.04 3.26 3.65 2gl1A16 HIS 23 HB3 0.10 0.13 0.20 -0.04 3.20 3.58 2gl1A16 HIS 23 HD2 0.04 -0.03 -0.20 -0.04 6.97 6.74 2gl1A16 HIS 23 HE1 0.05 0.21 -0.29 -0.04 7.75 7.67 2gl1A16 CYS 24 H 0.09 0.66 -0.17 -0.55 8.50 8.54 2gl1A16 CYS 24 HA -0.10 -0.04 0.32 -0.75 4.58 4.01 2gl1A16 CYS 24 HB2 0.03 0.02 -0.29 -0.04 2.97 2.68 2gl1A16 CYS 24 HB3 0.02 0.02 -0.14 -0.04 2.97 2.83 2gl1A16 LYS 25 H -0.04 0.45 -0.33 -0.55 8.42 7.95 2gl1A16 LYS 25 HA -0.05 0.21 0.57 -0.75 4.32 4.30 2gl1A16 LYS 25 HB2 -0.02 0.03 0.18 -0.04 1.87 2.02 2gl1A16 LYS 25 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.69 2gl1A16 LYS 25 HG2 0.01 0.16 -0.02 -0.04 1.46 1.57 2gl1A16 LYS 25 HG3 0.00 -0.10 -0.14 -0.04 1.46 1.18 2gl1A16 LYS 25 HD2 0.01 -0.08 -0.11 -0.04 1.69 1.48 2gl1A16 LYS 25 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2gl1A16 LYS 25 HE2 0.01 0.08 0.08 -0.04 2.99 3.12 2gl1A16 LYS 25 HE3 0.01 -0.05 0.13 -0.04 2.99 3.04 2gl1A16 ASN 26 H -0.10 0.72 0.13 -0.55 8.53 8.74 2gl1A16 ASN 26 HA -0.13 0.03 0.32 -0.75 4.76 4.23 2gl1A16 ASN 26 HB2 -0.04 -0.05 0.13 -0.04 2.88 2.88 2gl1A16 ASN 26 HB3 -0.07 -0.01 0.15 -0.04 2.79 2.81 2gl1A16 ASN 26 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.89 2gl1A16 ASN 26 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.62 2gl1A16 LYS 27 H -0.30 0.46 0.02 -0.55 8.42 8.04 2gl1A16 LYS 27 HA -0.24 0.17 0.61 -0.75 4.32 4.10 2gl1A16 LYS 27 HB2 -0.16 -0.06 0.03 -0.04 1.87 1.64 2gl1A16 LYS 27 HB3 -0.63 0.06 0.14 -0.04 1.79 1.32 2gl1A16 LYS 27 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.32 2gl1A16 LYS 27 HG3 -0.13 0.01 -0.23 -0.04 1.46 1.07 2gl1A16 LYS 27 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 2gl1A16 LYS 27 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2gl1A16 LYS 27 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 2gl1A16 LYS 27 HE3 -0.05 0.10 0.13 -0.04 2.99 3.13 2gl1A16 GLU 28 H -0.36 0.32 0.03 -0.55 8.60 8.05 2gl1A16 GLU 28 HA -0.06 0.16 0.43 -0.75 4.29 4.06 2gl1A16 GLU 28 HB2 -0.10 -0.00 0.10 -0.04 2.09 2.05 2gl1A16 GLU 28 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 2gl1A16 GLU 28 HG2 -0.08 0.07 -0.16 -0.04 2.34 2.13 2gl1A16 GLU 28 HG3 -0.40 0.02 -0.11 -0.04 2.34 1.81 2gl1A16 HIS 29 H -0.30 0.03 -0.47 -0.55 8.41 7.13 2gl1A16 HIS 29 HA -0.02 0.25 0.35 -0.75 4.63 4.46 2gl1A16 HIS 29 HB2 -0.02 0.08 -0.11 -0.04 3.26 3.17 2gl1A16 HIS 29 HB3 -0.01 -0.09 0.19 -0.04 3.20 3.25 2gl1A16 HIS 29 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.88 2gl1A16 HIS 29 HE1 -0.02 -0.09 0.05 -0.04 7.75 7.64 2gl1A16 LEU 30 H -0.01 0.60 -0.05 -0.55 8.37 8.36 2gl1A16 LEU 30 HA 0.04 0.19 0.83 -0.75 4.35 4.66 2gl1A16 LEU 30 HB2 0.02 -0.06 -0.04 -0.04 1.64 1.52 2gl1A16 LEU 30 HB3 0.03 -0.04 0.15 -0.04 1.64 1.74 2gl1A16 LEU 30 HG 0.02 0.15 -0.25 -0.04 1.64 1.52 2gl1A16 LEU 30 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 2gl1A16 LEU 30 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2gl1A16 ARG 31 H 0.03 0.30 0.32 -0.55 8.46 8.55 2gl1A16 ARG 31 HA 0.02 0.05 0.30 -0.75 4.34 3.96 2gl1A16 ARG 31 HB2 0.02 -0.12 0.09 -0.04 1.90 1.85 2gl1A16 ARG 31 HB3 0.03 -0.01 0.08 -0.04 1.80 1.85 2gl1A16 ARG 31 HG2 0.02 -0.01 -0.23 -0.04 1.67 1.40 2gl1A16 ARG 31 HG3 0.02 0.02 -0.01 -0.04 1.67 1.65 2gl1A16 ARG 31 HD2 0.02 -0.02 -0.14 -0.04 3.22 3.04 2gl1A16 ARG 31 HD3 0.02 -0.05 -0.15 -0.04 3.22 2.99 2gl1A16 SER 32 H 0.03 0.36 0.22 -0.55 8.46 8.53 2gl1A16 SER 32 HA 0.02 0.19 0.54 -0.75 4.49 4.49 2gl1A16 SER 32 HB2 0.02 -0.06 -0.10 -0.04 3.95 3.77 2gl1A16 SER 32 HB3 0.02 -0.08 0.14 -0.04 3.93 3.96 2gl1A16 GLY 33 H 0.02 0.25 0.20 -0.55 8.43 8.35 2gl1A16 GLY 33 HA2 0.06 0.29 0.97 -0.51 4.01 4.82 2gl1A16 GLY 33 HA3 0.03 0.01 -0.02 -0.51 4.01 3.52 2gl1A16 ARG 34 H 0.08 0.94 0.37 -0.55 8.46 9.30 2gl1A16 ARG 34 HA 0.01 0.06 0.99 -0.75 4.34 4.64 2gl1A16 ARG 34 HB2 0.00 0.04 -0.01 -0.04 1.90 1.89 2gl1A16 ARG 34 HB3 -0.03 0.07 -0.05 -0.04 1.80 1.75 2gl1A16 ARG 34 HG2 -0.01 -0.02 0.08 -0.04 1.67 1.67 2gl1A16 ARG 34 HG3 0.01 -0.03 -0.37 -0.04 1.67 1.23 2gl1A16 ARG 34 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 2gl1A16 ARG 34 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 2gl1A16 CYS 35 H -0.01 0.12 0.16 -0.55 8.50 8.23 2gl1A16 CYS 35 HA 0.01 0.18 0.67 -0.75 4.58 4.69 2gl1A16 CYS 35 HB2 -0.02 -0.08 -0.48 -0.04 2.97 2.36 2gl1A16 CYS 35 HB3 -0.01 -0.00 -0.07 -0.04 2.97 2.84 2gl1A16 ARG 36 H 0.11 0.56 0.27 -0.55 8.46 8.85 2gl1A16 ARG 36 HA -0.13 0.30 1.05 -0.75 4.34 4.81 2gl1A16 ARG 36 HB2 -0.20 0.04 -0.01 -0.04 1.90 1.69 2gl1A16 ARG 36 HB3 -0.35 -0.10 0.10 -0.04 1.80 1.41 2gl1A16 ARG 36 HG2 -0.28 0.07 -0.21 -0.04 1.67 1.20 2gl1A16 ARG 36 HG3 -0.21 0.04 -0.43 -0.04 1.67 1.02 2gl1A16 ARG 36 HD2 -0.62 0.02 -0.14 -0.04 3.22 2.44 2gl1A16 ARG 36 HD3 -2.25 0.00 -0.14 -0.04 3.22 0.80 2gl1A16 ASP 37 H -0.18 0.21 0.13 -0.55 8.40 8.02 2gl1A16 ASP 37 HA -0.38 0.13 0.22 -0.75 4.63 3.85 2gl1A16 ASP 37 HB2 -0.18 0.06 0.16 -0.04 2.71 2.71 2gl1A16 ASP 37 HB3 -0.17 0.02 0.12 -0.04 2.70 2.64 2gl1A16 ASP 38 H 0.02 0.04 -0.70 -0.55 8.40 7.20 2gl1A16 ASP 38 HA 0.10 0.18 0.64 -0.75 4.63 4.80 2gl1A16 ASP 38 HB2 0.33 -0.07 -0.06 -0.04 2.71 2.86 2gl1A16 ASP 38 HB3 0.19 0.07 0.09 -0.04 2.70 3.00 2gl1A16 PHE 39 H -0.20 0.33 -0.10 -0.55 8.34 7.83 2gl1A16 PHE 39 HA -0.02 0.13 0.30 -0.75 4.62 4.28 2gl1A16 PHE 39 HB2 -0.02 0.22 0.18 -0.04 3.15 3.49 2gl1A16 PHE 39 HB3 -0.08 -0.11 0.24 -0.04 3.06 3.07 2gl1A16 PHE 39 HD2 -0.03 0.06 -0.16 -0.04 7.28 7.12 2gl1A16 PHE 39 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2gl1A16 PHE 39 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.25 2gl1A16 ARG 40 H 0.13 0.01 -0.21 -0.55 8.46 7.84 2gl1A16 ARG 40 HA 0.03 0.28 0.99 -0.75 4.34 4.89 2gl1A16 ARG 40 HB2 0.00 -0.10 -0.10 -0.04 1.90 1.66 2gl1A16 ARG 40 HB3 -0.11 0.08 0.10 -0.04 1.80 1.82 2gl1A16 ARG 40 HG2 0.05 0.11 -0.20 -0.04 1.67 1.59 2gl1A16 ARG 40 HG3 0.08 0.10 -0.23 -0.04 1.67 1.58 2gl1A16 ARG 40 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 2gl1A16 ARG 40 HD3 -0.10 -0.07 -0.03 -0.04 3.22 2.98 2gl1A16 CYS 41 H -0.21 0.28 0.17 -0.55 8.50 8.20 2gl1A16 CYS 41 HA -0.12 0.09 0.66 -0.75 4.58 4.46 2gl1A16 CYS 41 HB2 -1.18 0.01 0.01 -0.04 2.97 1.77 2gl1A16 CYS 41 HB3 -0.63 0.10 0.17 -0.04 2.97 2.56 2gl1A16 TRP 42 H 0.17 0.59 0.29 -0.55 7.97 8.48 2gl1A16 TRP 42 HA -0.04 0.11 0.87 -0.75 4.62 4.81 2gl1A16 TRP 42 HB2 -0.06 0.07 0.09 -0.04 3.23 3.29 2gl1A16 TRP 42 HB3 -0.03 0.03 -0.21 -0.04 3.23 2.97 2gl1A16 TRP 42 HD1 -0.08 0.13 -0.30 -0.04 7.22 6.94 2gl1A16 TRP 42 HE1 -0.04 -0.08 -0.14 -0.04 10.20 9.90 2gl1A16 TRP 42 HE3 -0.02 -0.01 -0.62 -0.04 7.59 6.91 2gl1A16 TRP 42 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.33 2gl1A16 TRP 42 HZ3 -0.01 0.24 -0.06 -0.04 7.13 7.25 2gl1A16 TRP 42 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 2gl1A16 CYS 43 H 0.06 0.65 0.21 -0.55 8.50 8.87 2gl1A16 CYS 43 HA 0.08 0.13 0.99 -0.75 4.58 5.02 2gl1A16 CYS 43 HB2 0.04 0.05 0.07 -0.04 2.97 3.08 2gl1A16 CYS 43 HB3 0.04 0.10 0.02 -0.04 2.97 3.10 2gl1A16 THR 44 H 0.06 0.59 0.28 -0.55 8.28 8.67 2gl1A16 THR 44 HA 0.09 0.20 1.00 -0.75 4.39 4.92 2gl1A16 THR 44 HB 0.03 -0.09 0.01 -0.04 4.32 4.24 2gl1A16 THR 44 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 2gl1A16 ARG 45 H 0.05 0.98 0.45 -0.55 8.46 9.39 2gl1A16 ARG 45 HA 0.03 0.01 0.97 -0.75 4.34 4.60 2gl1A16 ARG 45 HB2 0.03 0.12 0.04 -0.04 1.90 2.05 2gl1A16 ARG 45 HB3 0.03 0.00 -0.08 -0.04 1.80 1.71 2gl1A16 ARG 45 HG2 0.05 0.01 -0.08 -0.04 1.67 1.61 2gl1A16 ARG 45 HG3 0.04 -0.04 -0.12 -0.04 1.67 1.51 2gl1A16 ARG 45 HD2 0.02 0.06 -0.09 -0.04 3.22 3.18 2gl1A16 ARG 45 HD3 0.03 0.01 -0.09 -0.04 3.22 3.12 2gl1A16 ASN 46 H 0.02 0.13 0.18 -0.55 8.53 8.32 2gl1A16 ASN 46 HA 0.02 0.12 0.82 -0.75 4.76 4.96 2gl1A16 ASN 46 HB2 0.01 -0.02 0.20 -0.04 2.88 3.03 2gl1A16 ASN 46 HB3 0.01 0.14 0.05 -0.04 2.79 2.95 2gl1A16 ASN 46 HD21 0.01 0.03 0.04 -0.04 7.03 7.08 2gl1A16 ASN 46 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 2gl1A16 CYS 47 H 0.01 0.69 0.22 -0.55 8.50 8.87 2gl1A16 CYS 47 HA 0.01 0.21 0.74 -0.75 4.58 4.79 2gl1A16 CYS 47 HB2 0.02 -0.02 -0.02 -0.04 2.97 2.91 2gl1A16 CYS 47 HB3 0.02 0.00 -0.19 -0.04 2.97 2.77