============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 6.151 10.843 -1.645 -99.200 -91.000 TYR 27 0.840 0.138 -9.043 -3.482 -99.200 -91.000 TYR 28 0.840 -2.350 -12.879 -1.017 -99.200 -91.000 TYR 35 0.840 -10.654 -2.823 -4.280 -99.200 -91.000 PHE 49 1.000 -7.672 -15.016 4.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA16 ASP 1 HA 0.00 0.04 0.08 -0.75 4.63 4.00 1s4gA16 ASP 1 HB2 0.00 -0.09 0.03 -0.04 2.71 2.60 1s4gA16 ASP 1 HB3 0.00 0.04 -0.08 -0.04 2.70 2.63 1s4gA16 GLN 2 H 0.00 0.08 0.05 -0.55 8.47 8.06 1s4gA16 GLN 2 HA 0.00 0.14 0.65 -0.75 4.36 4.40 1s4gA16 GLN 2 HB2 0.00 -0.01 0.07 -0.04 2.15 2.18 1s4gA16 GLN 2 HB3 0.00 -0.05 0.12 -0.04 2.02 2.04 1s4gA16 GLN 2 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.32 1s4gA16 GLN 2 HG3 0.00 0.02 -0.19 -0.04 2.39 2.18 1s4gA16 GLN 2 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1s4gA16 GLN 2 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1s4gA16 GLU 3 H 0.00 -0.00 0.03 -0.55 8.60 8.09 1s4gA16 GLU 3 HA 0.00 0.15 0.60 -0.75 4.29 4.29 1s4gA16 GLU 3 HB2 0.00 0.02 -0.04 -0.04 2.09 2.03 1s4gA16 GLU 3 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1s4gA16 GLU 3 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1s4gA16 GLU 3 HG3 0.00 -0.06 0.09 -0.04 2.34 2.33 1s4gA16 SER 4 H 0.01 0.10 -0.09 -0.55 8.46 7.93 1s4gA16 SER 4 HA 0.01 0.13 0.54 -0.75 4.49 4.41 1s4gA16 SER 4 HB2 0.02 -0.04 -0.04 -0.04 3.95 3.85 1s4gA16 SER 4 HB3 0.01 0.14 -0.19 -0.04 3.93 3.85 1s4gA16 CYS 5 H 0.01 0.17 0.12 -0.55 8.50 8.26 1s4gA16 CYS 5 HA 0.01 0.20 0.60 -0.75 4.58 4.63 1s4gA16 CYS 5 HB2 0.00 -0.17 0.12 -0.04 2.97 2.88 1s4gA16 CYS 5 HB3 0.01 0.08 -0.29 -0.04 2.97 2.73 1s4gA16 LYS 6 H 0.00 0.02 -0.01 -0.55 8.42 7.88 1s4gA16 LYS 6 HA 0.00 0.22 0.62 -0.75 4.32 4.40 1s4gA16 LYS 6 HB2 -0.00 0.18 0.12 -0.04 1.87 2.13 1s4gA16 LYS 6 HB3 0.00 -0.02 0.15 -0.04 1.79 1.89 1s4gA16 LYS 6 HG2 0.01 0.04 0.07 -0.04 1.46 1.54 1s4gA16 LYS 6 HG3 0.00 0.03 -0.03 -0.04 1.46 1.42 1s4gA16 LYS 6 HD2 -0.00 -0.14 0.12 -0.04 1.69 1.62 1s4gA16 LYS 6 HD3 -0.00 0.10 0.12 -0.04 1.68 1.85 1s4gA16 LYS 6 HE2 -0.00 -0.02 0.06 -0.04 2.99 2.98 1s4gA16 LYS 6 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 1s4gA16 GLY 7 H -0.00 0.09 -0.00 -0.55 8.43 7.97 1s4gA16 GLY 7 HA2 0.01 0.15 0.64 -0.51 4.01 4.29 1s4gA16 GLY 7 HA3 -0.00 -0.06 0.10 -0.51 4.01 3.53 1s4gA16 ARG 8 H -0.01 -0.00 0.08 -0.55 8.46 7.98 1s4gA16 ARG 8 HA -0.04 0.32 0.92 -0.75 4.34 4.78 1s4gA16 ARG 8 HB2 -0.02 -0.10 0.19 -0.04 1.90 1.93 1s4gA16 ARG 8 HB3 -0.03 0.07 0.05 -0.04 1.80 1.84 1s4gA16 ARG 8 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 1s4gA16 ARG 8 HG3 -0.05 0.14 0.09 -0.04 1.67 1.81 1s4gA16 ARG 8 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1s4gA16 ARG 8 HD3 -0.02 0.07 -0.07 -0.04 3.22 3.16 1s4gA16 CYS 9 H -0.07 0.62 0.14 -0.55 8.50 8.64 1s4gA16 CYS 9 HA -0.02 0.04 0.79 -0.75 4.58 4.63 1s4gA16 CYS 9 HB2 -0.01 0.27 -0.41 -0.04 2.97 2.78 1s4gA16 CYS 9 HB3 -0.00 -0.30 -0.07 -0.04 2.97 2.56 1s4gA16 THR 10 H -0.02 -0.05 0.15 -0.55 8.28 7.81 1s4gA16 THR 10 HA -0.04 0.19 0.70 -0.75 4.39 4.49 1s4gA16 THR 10 HB -0.01 -0.04 0.09 -0.04 4.32 4.31 1s4gA16 THR 10 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 1s4gA16 GLU 11 H -0.01 -0.18 0.11 -0.55 8.60 7.97 1s4gA16 GLU 11 HA 0.01 0.10 0.43 -0.75 4.29 4.08 1s4gA16 GLU 11 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1s4gA16 GLU 11 HB3 0.01 0.10 0.07 -0.04 1.99 2.12 1s4gA16 GLU 11 HG2 0.00 0.11 0.08 -0.04 2.34 2.49 1s4gA16 GLU 11 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1s4gA16 GLY 12 H 0.01 -0.13 -0.15 -0.55 8.43 7.61 1s4gA16 GLY 12 HA2 0.06 0.17 0.51 -0.51 4.01 4.24 1s4gA16 GLY 12 HA3 0.05 -0.04 0.19 -0.51 4.01 3.70 1s4gA16 PHE 13 H 0.18 0.06 0.00 -0.55 8.34 8.03 1s4gA16 PHE 13 HA 0.00 0.16 0.31 -0.75 4.62 4.33 1s4gA16 PHE 13 HB2 0.00 0.05 0.03 -0.04 3.15 3.19 1s4gA16 PHE 13 HB3 0.00 0.02 -0.09 -0.04 3.06 2.95 1s4gA16 PHE 13 HD2 0.00 0.16 -0.18 -0.04 7.28 7.22 1s4gA16 PHE 13 HE2 0.00 0.06 -0.01 -0.04 7.38 7.39 1s4gA16 PHE 13 HZ 0.00 0.03 -0.00 -0.04 7.32 7.31 1s4gA16 ASN 14 H -1.40 0.11 0.08 -0.55 8.53 6.78 1s4gA16 ASN 14 HA -0.33 0.24 0.42 -0.75 4.76 4.34 1s4gA16 ASN 14 HB2 -0.57 0.04 0.14 -0.04 2.88 2.46 1s4gA16 ASN 14 HB3 -1.22 -0.08 0.12 -0.04 2.79 1.57 1s4gA16 ASN 14 HD21 -0.18 0.05 0.05 -0.04 7.03 6.92 1s4gA16 ASN 14 HD22 -0.12 -0.02 -0.02 -0.04 7.74 7.54 1s4gA16 VAL 15 H -0.68 0.10 -0.28 -0.55 8.24 6.83 1s4gA16 VAL 15 HA -0.05 0.16 0.74 -0.75 4.13 4.23 1s4gA16 VAL 15 HB -0.04 0.00 -0.03 -0.04 2.12 2.01 1s4gA16 VAL 15 HG13 0.11 -0.01 0.01 -0.04 0.97 1.04 1s4gA16 VAL 15 HG23 0.04 0.01 -0.17 -0.04 0.95 0.80 1s4gA16 ASP 16 H 0.01 0.42 -0.11 -0.55 8.40 8.17 1s4gA16 ASP 16 HA 0.22 -0.06 0.35 -0.75 4.63 4.38 1s4gA16 ASP 16 HB2 0.07 0.08 -0.03 -0.04 2.71 2.78 1s4gA16 ASP 16 HB3 0.04 0.10 -0.06 -0.04 2.70 2.74 1s4gA16 LYS 17 H 0.04 0.49 -0.05 -0.55 8.42 8.35 1s4gA16 LYS 17 HA 0.04 0.18 0.67 -0.75 4.32 4.45 1s4gA16 LYS 17 HB2 0.01 -0.13 -0.17 -0.04 1.87 1.53 1s4gA16 LYS 17 HB3 0.02 0.02 0.05 -0.04 1.79 1.83 1s4gA16 LYS 17 HG2 0.03 0.13 -0.27 -0.04 1.46 1.31 1s4gA16 LYS 17 HG3 0.03 -0.04 -0.28 -0.04 1.46 1.12 1s4gA16 LYS 17 HD2 0.01 0.06 -0.10 -0.04 1.69 1.61 1s4gA16 LYS 17 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1s4gA16 LYS 17 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1s4gA16 LYS 17 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.88 1s4gA16 LYS 18 H 0.03 0.21 0.09 -0.55 8.42 8.19 1s4gA16 LYS 18 HA 0.02 0.05 0.43 -0.75 4.32 4.07 1s4gA16 LYS 18 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 1s4gA16 LYS 18 HB3 0.03 -0.01 0.09 -0.04 1.79 1.86 1s4gA16 LYS 18 HG2 0.02 -0.12 0.10 -0.04 1.46 1.42 1s4gA16 LYS 18 HG3 0.02 0.19 -0.21 -0.04 1.46 1.42 1s4gA16 LYS 18 HD2 0.03 -0.05 0.03 -0.04 1.69 1.66 1s4gA16 LYS 18 HD3 0.04 0.04 0.03 -0.04 1.68 1.74 1s4gA16 LYS 18 HE2 0.04 -0.08 -0.04 -0.04 2.99 2.87 1s4gA16 LYS 18 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 1s4gA16 CYS 19 H 0.00 0.17 -0.23 -0.55 8.50 7.88 1s4gA16 CYS 19 HA -0.03 -0.12 0.34 -0.75 4.58 4.02 1s4gA16 CYS 19 HB2 -0.06 0.16 -0.09 -0.04 2.97 2.94 1s4gA16 CYS 19 HB3 -0.04 0.03 -0.15 -0.04 2.97 2.77 1s4gA16 GLN 20 H -0.04 -0.05 -0.18 -0.55 8.47 7.65 1s4gA16 GLN 20 HA -0.05 0.18 0.17 -0.75 4.36 3.90 1s4gA16 GLN 20 HB2 -0.01 0.13 -0.07 -0.04 2.15 2.16 1s4gA16 GLN 20 HB3 -0.01 -0.07 -0.25 -0.04 2.02 1.65 1s4gA16 GLN 20 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 1s4gA16 GLN 20 HG3 -0.02 0.03 0.02 -0.04 2.39 2.37 1s4gA16 GLN 20 HE21 -0.00 -0.07 0.11 -0.04 6.97 6.96 1s4gA16 GLN 20 HE22 0.00 -0.05 0.10 -0.04 7.69 7.70 1s4gA16 CYS 21 H -0.14 0.21 -0.13 -0.55 8.50 7.90 1s4gA16 CYS 21 HA -0.34 -0.08 0.25 -0.75 4.58 3.65 1s4gA16 CYS 21 HB2 -0.16 0.12 0.02 -0.04 2.97 2.92 1s4gA16 CYS 21 HB3 -0.07 0.15 0.05 -0.04 2.97 3.06 1s4gA16 ASP 22 H -0.06 -0.19 -0.07 -0.55 8.40 7.53 1s4gA16 ASP 22 HA 0.15 0.25 0.65 -0.75 4.63 4.92 1s4gA16 ASP 22 HB2 0.02 0.08 0.14 -0.04 2.71 2.92 1s4gA16 ASP 22 HB3 0.02 0.27 -0.31 -0.04 2.70 2.63 1s4gA16 GLU 23 H 0.00 -0.12 0.05 -0.55 8.60 7.98 1s4gA16 GLU 23 HA 0.02 0.21 0.37 -0.75 4.29 4.14 1s4gA16 GLU 23 HB2 -0.03 0.09 0.08 -0.04 2.09 2.19 1s4gA16 GLU 23 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.97 1s4gA16 GLU 23 HG2 -0.02 0.06 -0.23 -0.04 2.34 2.11 1s4gA16 GLU 23 HG3 0.01 -0.25 -0.18 -0.04 2.34 1.88 1s4gA16 LEU 24 H 0.03 0.58 0.22 -0.55 8.37 8.65 1s4gA16 LEU 24 HA -0.05 0.01 0.45 -0.75 4.35 4.01 1s4gA16 LEU 24 HB2 -0.03 0.04 0.23 -0.04 1.64 1.84 1s4gA16 LEU 24 HB3 -0.07 0.04 0.12 -0.04 1.64 1.70 1s4gA16 LEU 24 HG -0.04 0.08 -0.06 -0.04 1.64 1.57 1s4gA16 LEU 24 HD13 -0.07 0.01 0.05 -0.04 0.93 0.88 1s4gA16 LEU 24 HD23 -0.45 -0.01 -0.07 -0.04 0.89 0.32 1s4gA16 CYS 25 H 0.04 0.28 0.18 -0.55 8.50 8.45 1s4gA16 CYS 25 HA 0.03 0.11 0.44 -0.75 4.58 4.41 1s4gA16 CYS 25 HB2 0.02 0.23 -0.07 -0.04 2.97 3.11 1s4gA16 CYS 25 HB3 0.02 -0.12 -0.32 -0.04 2.97 2.51 1s4gA16 SER 26 H 0.03 0.38 -0.05 -0.55 8.46 8.27 1s4gA16 SER 26 HA 0.03 0.06 0.61 -0.75 4.49 4.45 1s4gA16 SER 26 HB2 -0.01 -0.03 -0.10 -0.04 3.95 3.76 1s4gA16 SER 26 HB3 -0.02 -0.00 0.20 -0.04 3.93 4.06 1s4gA16 TYR 27 H 0.05 0.38 0.03 -0.55 8.29 8.19 1s4gA16 TYR 27 HA -0.21 -0.08 0.47 -0.75 4.56 3.98 1s4gA16 TYR 27 HB2 -0.27 0.01 0.03 -0.04 3.06 2.79 1s4gA16 TYR 27 HB3 -0.77 0.12 0.08 -0.04 2.98 2.37 1s4gA16 TYR 27 HD2 -0.72 -0.05 -0.41 -0.04 7.15 5.92 1s4gA16 TYR 27 HE2 -0.14 0.09 -0.27 -0.04 6.85 6.49 1s4gA16 TYR 28 H -0.01 0.54 0.08 -0.55 8.29 8.36 1s4gA16 TYR 28 HA -0.00 0.03 0.38 -0.75 4.56 4.21 1s4gA16 TYR 28 HB2 -0.05 0.11 -0.35 -0.04 3.06 2.73 1s4gA16 TYR 28 HB3 -0.06 0.02 -0.21 -0.04 2.98 2.69 1s4gA16 TYR 28 HD2 0.08 0.04 -0.38 -0.04 7.15 6.84 1s4gA16 TYR 28 HE2 0.06 0.09 -0.10 -0.04 6.85 6.86 1s4gA16 GLN 29 H 0.03 0.15 0.14 -0.55 8.47 8.25 1s4gA16 GLN 29 HA -0.02 0.06 0.30 -0.75 4.36 3.94 1s4gA16 GLN 29 HB2 -0.04 0.08 -0.19 -0.04 2.15 1.96 1s4gA16 GLN 29 HB3 -0.01 0.11 0.22 -0.04 2.02 2.30 1s4gA16 GLN 29 HG2 -0.02 0.04 0.07 -0.04 2.40 2.45 1s4gA16 GLN 29 HG3 -0.01 -0.16 -0.06 -0.04 2.39 2.12 1s4gA16 GLN 29 HE21 -0.03 0.01 0.13 -0.04 6.97 7.03 1s4gA16 GLN 29 HE22 -0.07 -0.01 0.10 -0.04 7.69 7.67 1s4gA16 SER 30 H -0.17 -0.05 -0.52 -0.55 8.46 7.17 1s4gA16 SER 30 HA -0.54 0.13 0.56 -0.75 4.49 3.89 1s4gA16 SER 30 HB2 -0.13 -0.02 -0.33 -0.04 3.95 3.42 1s4gA16 SER 30 HB3 -0.24 -0.00 0.09 -0.04 3.93 3.74 1s4gA16 CYS 31 H -0.27 0.52 0.17 -0.55 8.50 8.37 1s4gA16 CYS 31 HA -0.32 0.13 0.45 -0.75 4.58 4.08 1s4gA16 CYS 31 HB2 -0.17 0.08 0.17 -0.04 2.97 3.00 1s4gA16 CYS 31 HB3 -0.27 -0.02 0.35 -0.04 2.97 2.99 1s4gA16 CYS 32 H -0.55 0.34 0.24 -0.55 8.50 7.98 1s4gA16 CYS 32 HA -0.32 0.03 0.40 -0.75 4.58 3.93 1s4gA16 CYS 32 HB2 -1.34 -0.15 0.08 -0.04 2.97 1.53 1s4gA16 CYS 32 HB3 -0.80 0.02 0.04 -0.04 2.97 2.19 1s4gA16 THR 33 H -0.26 0.03 -0.13 -0.55 8.28 7.36 1s4gA16 THR 33 HA -0.08 0.11 0.29 -0.75 4.39 3.95 1s4gA16 THR 33 HB -0.09 -0.12 0.05 -0.04 4.32 4.12 1s4gA16 THR 33 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.18 1s4gA16 ASP 34 H -0.19 0.15 -0.29 -0.55 8.40 7.53 1s4gA16 ASP 34 HA 0.01 0.16 0.66 -0.75 4.63 4.70 1s4gA16 ASP 34 HB2 -0.05 0.02 0.04 -0.04 2.71 2.68 1s4gA16 ASP 34 HB3 0.21 0.01 -0.07 -0.04 2.70 2.80 1s4gA16 TYR 35 H -0.43 0.42 0.22 -0.55 8.29 7.96 1s4gA16 TYR 35 HA -0.03 0.18 0.79 -0.75 4.56 4.74 1s4gA16 TYR 35 HB2 -0.02 -0.03 0.03 -0.04 3.06 2.99 1s4gA16 TYR 35 HB3 -0.02 0.04 -0.16 -0.04 2.98 2.79 1s4gA16 TYR 35 HD2 -0.02 0.05 -0.34 -0.04 7.15 6.80 1s4gA16 TYR 35 HE2 -0.01 0.03 -0.06 -0.04 6.85 6.77 1s4gA16 THR 36 H 0.15 0.15 0.09 -0.55 8.28 8.12 1s4gA16 THR 36 HA -0.04 0.03 0.51 -0.75 4.39 4.14 1s4gA16 THR 36 HB 0.03 -0.01 0.13 -0.04 4.32 4.44 1s4gA16 THR 36 HG23 0.01 0.03 0.06 -0.04 1.22 1.28 1s4gA16 ALA 37 H -0.19 0.27 0.18 -0.55 8.40 8.11 1s4gA16 ALA 37 HA 0.16 0.14 0.38 -0.75 4.34 4.27 1s4gA16 ALA 37 HB3 -0.36 0.00 0.00 -0.04 1.41 1.02 1s4gA16 GLU 38 H 0.01 0.25 0.18 -0.55 8.60 8.50 1s4gA16 GLU 38 HA 0.01 0.21 0.68 -0.75 4.29 4.43 1s4gA16 GLU 38 HB2 0.03 0.02 -0.00 -0.04 2.09 2.10 1s4gA16 GLU 38 HB3 0.04 0.12 -0.21 -0.04 1.99 1.90 1s4gA16 GLU 38 HG2 0.04 0.00 -0.26 -0.04 2.34 2.09 1s4gA16 GLU 38 HG3 0.04 0.04 -0.12 -0.04 2.34 2.26 1s4gA16 CYS 39 H 0.01 0.20 0.09 -0.55 8.50 8.26 1s4gA16 CYS 39 HA 0.02 -0.09 0.26 -0.75 4.58 4.01 1s4gA16 CYS 39 HB2 0.01 -0.04 0.04 -0.04 2.97 2.94 1s4gA16 CYS 39 HB3 0.01 0.05 0.16 -0.04 2.97 3.15 1s4gA16 LYS 40 H 0.03 0.16 0.03 -0.55 8.42 8.09 1s4gA16 LYS 40 HA 0.03 0.13 0.51 -0.75 4.32 4.25 1s4gA16 LYS 40 HB2 0.03 0.10 -0.21 -0.04 1.87 1.75 1s4gA16 LYS 40 HB3 0.04 0.01 0.08 -0.04 1.79 1.88 1s4gA16 LYS 40 HG2 0.04 -0.08 -0.12 -0.04 1.46 1.26 1s4gA16 LYS 40 HG3 0.03 0.04 -0.00 -0.04 1.46 1.49 1s4gA16 LYS 40 HD2 0.04 0.03 -0.04 -0.04 1.69 1.68 1s4gA16 LYS 40 HD3 0.05 -0.03 0.00 -0.04 1.68 1.66 1s4gA16 LYS 40 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1s4gA16 LYS 40 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1s4gA16 PRO 41 HA 0.06 0.11 0.38 -0.51 4.44 4.48 1s4gA16 PRO 41 HB2 0.06 0.00 0.19 -0.04 2.28 2.49 1s4gA16 PRO 41 HB3 0.05 0.10 0.15 -0.04 2.02 2.29 1s4gA16 PRO 41 HG2 0.04 0.03 0.15 -0.04 2.03 2.20 1s4gA16 PRO 41 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1s4gA16 PRO 41 HD2 0.03 0.13 0.09 -0.04 3.68 3.90 1s4gA16 PRO 41 HD3 0.03 0.09 -0.01 -0.04 3.65 3.73 1s4gA16 GLN 42 H 0.06 0.42 0.41 -0.55 8.47 8.82 1s4gA16 GLN 42 HA 0.06 0.13 0.75 -0.75 4.36 4.55 1s4gA16 GLN 42 HB2 0.05 0.09 -0.02 -0.04 2.15 2.23 1s4gA16 GLN 42 HB3 0.06 0.02 0.24 -0.04 2.02 2.29 1s4gA16 GLN 42 HG2 0.06 -0.27 -0.07 -0.04 2.40 2.08 1s4gA16 GLN 42 HG3 0.05 0.06 0.04 -0.04 2.39 2.49 1s4gA16 GLN 42 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 1s4gA16 GLN 42 HE22 0.03 0.06 -0.01 -0.04 7.69 7.73 1s4gA16 VAL 43 H 0.10 0.29 0.14 -0.55 8.24 8.22 1s4gA16 VAL 43 HA 0.30 0.17 0.33 -0.75 4.13 4.18 1s4gA16 VAL 43 HB 0.27 0.05 0.05 -0.04 2.12 2.45 1s4gA16 VAL 43 HG13 0.11 0.03 0.05 -0.04 0.97 1.11 1s4gA16 VAL 43 HG23 0.08 0.02 0.00 -0.04 0.95 1.01 1s4gA16 THR 44 H 0.08 0.01 -0.36 -0.55 8.28 7.46 1s4gA16 THR 44 HA 0.07 0.10 0.37 -0.75 4.39 4.17 1s4gA16 THR 44 HB 0.05 -0.00 -0.01 -0.04 4.32 4.31 1s4gA16 THR 44 HG23 0.04 0.02 -0.01 -0.04 1.22 1.23 1s4gA16 ARG 45 H 0.06 0.19 -0.22 -0.55 8.46 7.93 1s4gA16 ARG 45 HA 0.03 0.10 0.69 -0.75 4.34 4.41 1s4gA16 ARG 45 HB2 0.04 -0.02 0.17 -0.04 1.90 2.05 1s4gA16 ARG 45 HB3 0.04 0.13 0.09 -0.04 1.80 2.02 1s4gA16 ARG 45 HG2 0.07 0.03 0.05 -0.04 1.67 1.78 1s4gA16 ARG 45 HG3 0.06 -0.08 0.09 -0.04 1.67 1.70 1s4gA16 ARG 45 HD2 0.16 0.04 0.09 -0.04 3.22 3.47 1s4gA16 ARG 45 HD3 0.12 -0.01 0.05 -0.04 3.22 3.34 1s4gA16 GLY 46 H 0.03 0.36 -0.12 -0.55 8.43 8.15 1s4gA16 GLY 46 HA2 -0.43 0.07 0.33 -0.51 4.01 3.46 1s4gA16 GLY 46 HA3 -0.24 0.07 0.55 -0.51 4.01 3.88 1s4gA16 ASP 47 H 0.01 0.56 -0.06 -0.55 8.40 8.37 1s4gA16 ASP 47 HA 0.06 -0.07 0.28 -0.75 4.63 4.14 1s4gA16 ASP 47 HB2 0.10 0.07 -0.32 -0.04 2.71 2.52 1s4gA16 ASP 47 HB3 0.08 0.23 0.20 -0.04 2.70 3.17 1s4gA16 VAL 48 H 0.21 0.41 0.45 -0.55 8.24 8.75 1s4gA16 VAL 48 HA 0.20 -0.00 0.55 -0.75 4.13 4.13 1s4gA16 VAL 48 HB 0.14 0.00 0.10 -0.04 2.12 2.33 1s4gA16 VAL 48 HG13 0.10 -0.01 0.08 -0.04 0.97 1.10 1s4gA16 VAL 48 HG23 0.23 0.03 -0.01 -0.04 0.95 1.16 1s4gA16 PHE 49 H 0.27 0.41 -0.37 -0.55 8.34 8.10 1s4gA16 PHE 49 HA -0.16 0.13 0.51 -0.75 4.62 4.34 1s4gA16 PHE 49 HB2 -0.09 0.02 0.03 -0.04 3.15 3.07 1s4gA16 PHE 49 HB3 -0.01 0.03 -0.25 -0.04 3.06 2.79 1s4gA16 PHE 49 HD2 -0.01 0.04 -0.14 -0.04 7.28 7.13 1s4gA16 PHE 49 HE2 0.00 0.00 -0.05 -0.04 7.38 7.30 1s4gA16 PHE 49 HZ 0.01 0.05 -0.06 -0.04 7.32 7.27 1s4gA16 THR 50 H -0.29 0.23 0.05 -0.55 8.28 7.72 1s4gA16 THR 50 HA -0.36 0.08 0.73 -0.75 4.39 4.09 1s4gA16 THR 50 HB -0.25 0.06 0.12 -0.04 4.32 4.21 1s4gA16 THR 50 HG23 -0.10 0.01 -0.08 -0.04 1.22 1.00 1s4gA16 MET 51 H -0.43 0.21 0.02 -0.55 8.47 7.71 1s4gA16 MET 51 HA 0.07 0.16 0.49 -0.75 4.52 4.48 1s4gA16 MET 51 HB2 0.04 0.01 0.05 -0.04 2.15 2.21 1s4gA16 MET 51 HB3 -0.11 0.04 -0.01 -0.04 2.03 1.92 1s4gA16 MET 51 HG2 -0.23 0.06 0.08 -0.04 2.63 2.50 1s4gA16 MET 51 HG3 -0.09 -0.05 0.07 -0.04 2.56 2.45 1s4gA16 MET 51 HE3 0.04 -0.02 -0.11 -0.04 2.10 1.96