============================================================================= 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 -0.195 11.971 -2.808 -99.200 -91.000 TYR 27 0.840 3.097 -10.014 1.486 -99.200 -91.000 TYR 28 0.840 -5.875 -5.861 4.827 -99.200 -91.000 TYR 35 0.840 -9.538 -1.017 -1.877 -99.200 -91.000 PHE 49 1.000 -9.328 8.669 2.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA20 ASP 1 HA -0.00 0.03 0.22 -0.75 4.63 4.13 1s4gA20 ASP 1 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 1s4gA20 ASP 1 HB3 0.01 -0.04 0.03 -0.04 2.70 2.65 1s4gA20 GLN 2 H -0.01 0.18 0.07 -0.55 8.47 8.16 1s4gA20 GLN 2 HA -0.01 0.13 0.51 -0.75 4.36 4.23 1s4gA20 GLN 2 HB2 -0.01 0.03 0.14 -0.04 2.15 2.26 1s4gA20 GLN 2 HB3 -0.03 -0.18 0.29 -0.04 2.02 2.06 1s4gA20 GLN 2 HG2 -0.02 0.13 0.19 -0.04 2.40 2.65 1s4gA20 GLN 2 HG3 -0.01 0.01 0.06 -0.04 2.39 2.41 1s4gA20 GLN 2 HE21 -0.04 -0.08 -0.30 -0.04 6.97 6.51 1s4gA20 GLN 2 HE22 -0.03 0.00 -0.18 -0.04 7.69 7.44 1s4gA20 GLU 3 H -0.02 0.64 -0.32 -0.55 8.60 8.35 1s4gA20 GLU 3 HA -0.03 0.03 0.39 -0.75 4.29 3.93 1s4gA20 GLU 3 HB2 -0.02 0.06 0.15 -0.04 2.09 2.23 1s4gA20 GLU 3 HB3 -0.03 0.06 0.04 -0.04 1.99 2.03 1s4gA20 GLU 3 HG2 -0.01 0.09 -0.14 -0.04 2.34 2.24 1s4gA20 GLU 3 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.30 1s4gA20 SER 4 H -0.03 0.41 0.17 -0.55 8.46 8.46 1s4gA20 SER 4 HA -0.03 -0.02 0.39 -0.75 4.49 4.07 1s4gA20 SER 4 HB2 -0.03 -0.20 0.03 -0.04 3.95 3.71 1s4gA20 SER 4 HB3 -0.03 -0.06 -0.02 -0.04 3.93 3.78 1s4gA20 CYS 5 H -0.04 0.02 0.16 -0.55 8.50 8.10 1s4gA20 CYS 5 HA -0.05 -0.21 0.32 -0.75 4.58 3.88 1s4gA20 CYS 5 HB2 -0.04 0.32 -0.16 -0.04 2.97 3.05 1s4gA20 CYS 5 HB3 -0.05 -0.06 0.08 -0.04 2.97 2.90 1s4gA20 LYS 6 H -0.05 0.13 -0.45 -0.55 8.42 7.50 1s4gA20 LYS 6 HA -0.10 0.27 0.48 -0.75 4.32 4.22 1s4gA20 LYS 6 HB2 -0.04 -0.00 -0.12 -0.04 1.87 1.66 1s4gA20 LYS 6 HB3 -0.05 -0.03 0.06 -0.04 1.79 1.73 1s4gA20 LYS 6 HG2 -0.06 0.30 -0.08 -0.04 1.46 1.58 1s4gA20 LYS 6 HG3 -0.05 0.12 -0.73 -0.04 1.46 0.76 1s4gA20 LYS 6 HD2 -0.03 -0.22 -0.16 -0.04 1.69 1.24 1s4gA20 LYS 6 HD3 -0.03 -0.07 -0.06 -0.04 1.68 1.48 1s4gA20 LYS 6 HE2 -0.02 -0.19 -0.04 -0.04 2.99 2.70 1s4gA20 LYS 6 HE3 -0.03 0.06 -0.11 -0.04 2.99 2.87 1s4gA20 GLY 7 H -0.10 0.59 -0.04 -0.55 8.43 8.32 1s4gA20 GLY 7 HA2 -0.07 0.04 0.36 -0.51 4.01 3.82 1s4gA20 GLY 7 HA3 -0.06 0.07 0.58 -0.51 4.01 4.09 1s4gA20 ARG 8 H -0.06 -0.00 -0.03 -0.55 8.46 7.82 1s4gA20 ARG 8 HA -0.03 0.19 0.68 -0.75 4.34 4.43 1s4gA20 ARG 8 HB2 -0.03 0.30 -0.32 -0.04 1.90 1.80 1s4gA20 ARG 8 HB3 -0.04 -0.36 0.09 -0.04 1.80 1.45 1s4gA20 ARG 8 HG2 -0.02 -0.10 -0.18 -0.04 1.67 1.33 1s4gA20 ARG 8 HG3 -0.02 0.05 0.03 -0.04 1.67 1.69 1s4gA20 ARG 8 HD2 -0.02 -0.09 -0.23 -0.04 3.22 2.83 1s4gA20 ARG 8 HD3 -0.02 -0.04 -0.08 -0.04 3.22 3.04 1s4gA20 CYS 9 H -0.04 -0.13 0.20 -0.55 8.50 7.98 1s4gA20 CYS 9 HA -0.02 0.21 0.48 -0.75 4.58 4.49 1s4gA20 CYS 9 HB2 -0.02 0.07 0.12 -0.04 2.97 3.11 1s4gA20 CYS 9 HB3 -0.03 -0.12 0.17 -0.04 2.97 2.95 1s4gA20 THR 10 H -0.02 0.16 0.06 -0.55 8.28 7.94 1s4gA20 THR 10 HA -0.02 0.19 0.70 -0.75 4.39 4.51 1s4gA20 THR 10 HB -0.01 0.04 0.14 -0.04 4.32 4.45 1s4gA20 THR 10 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.05 1s4gA20 GLU 11 H -0.02 0.04 -0.20 -0.55 8.60 7.89 1s4gA20 GLU 11 HA -0.00 0.20 0.69 -0.75 4.29 4.42 1s4gA20 GLU 11 HB2 -0.01 -0.10 0.04 -0.04 2.09 1.99 1s4gA20 GLU 11 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 1s4gA20 GLU 11 HG2 -0.01 0.09 -0.04 -0.04 2.34 2.34 1s4gA20 GLU 11 HG3 -0.01 -0.14 -0.10 -0.04 2.34 2.04 1s4gA20 GLY 12 H 0.01 0.00 -0.15 -0.55 8.43 7.74 1s4gA20 GLY 12 HA2 0.03 0.20 0.48 -0.51 4.01 4.21 1s4gA20 GLY 12 HA3 0.05 0.00 0.32 -0.51 4.01 3.87 1s4gA20 PHE 13 H 0.17 0.17 0.07 -0.55 8.34 8.19 1s4gA20 PHE 13 HA -0.02 0.18 0.65 -0.75 4.62 4.68 1s4gA20 PHE 13 HB2 -0.02 0.06 0.14 -0.04 3.15 3.28 1s4gA20 PHE 13 HB3 -0.03 -0.00 0.29 -0.04 3.06 3.27 1s4gA20 PHE 13 HD2 -0.03 0.05 0.10 -0.04 7.28 7.35 1s4gA20 PHE 13 HE2 -0.04 0.04 0.03 -0.04 7.38 7.37 1s4gA20 PHE 13 HZ -0.04 0.06 -0.00 -0.04 7.32 7.30 1s4gA20 ASN 14 H -0.12 0.53 -0.05 -0.55 8.53 8.34 1s4gA20 ASN 14 HA -0.11 0.16 0.33 -0.75 4.76 4.39 1s4gA20 ASN 14 HB2 -0.10 0.10 0.13 -0.04 2.88 2.97 1s4gA20 ASN 14 HB3 -0.08 -0.17 0.04 -0.04 2.79 2.54 1s4gA20 ASN 14 HD21 -0.04 0.14 0.03 -0.04 7.03 7.12 1s4gA20 ASN 14 HD22 -0.02 -0.10 -0.19 -0.04 7.74 7.39 1s4gA20 VAL 15 H -0.50 0.35 -0.32 -0.55 8.24 7.22 1s4gA20 VAL 15 HA -0.27 0.10 0.78 -0.75 4.13 3.99 1s4gA20 VAL 15 HB -1.62 -0.10 0.01 -0.04 2.12 0.38 1s4gA20 VAL 15 HG13 -0.21 0.02 -0.11 -0.04 0.97 0.63 1s4gA20 VAL 15 HG23 -0.50 -0.01 -0.25 -0.04 0.95 0.15 1s4gA20 ASP 16 H -0.38 0.01 0.09 -0.55 8.40 7.57 1s4gA20 ASP 16 HA -0.02 0.14 0.62 -0.75 4.63 4.61 1s4gA20 ASP 16 HB2 0.19 -0.01 0.10 -0.04 2.71 2.95 1s4gA20 ASP 16 HB3 0.26 0.00 0.23 -0.04 2.70 3.15 1s4gA20 LYS 17 H 0.08 0.31 0.16 -0.55 8.42 8.42 1s4gA20 LYS 17 HA 0.01 -0.03 0.49 -0.75 4.32 4.04 1s4gA20 LYS 17 HB2 -0.01 -0.00 0.04 -0.04 1.87 1.85 1s4gA20 LYS 17 HB3 -0.04 0.24 0.04 -0.04 1.79 1.99 1s4gA20 LYS 17 HG2 -0.03 -0.10 -0.00 -0.04 1.46 1.29 1s4gA20 LYS 17 HG3 -0.03 0.01 0.10 -0.04 1.46 1.49 1s4gA20 LYS 17 HD2 0.03 0.15 0.15 -0.04 1.69 1.97 1s4gA20 LYS 17 HD3 0.01 -0.08 0.01 -0.04 1.68 1.57 1s4gA20 LYS 17 HE2 -0.05 -0.09 0.05 -0.04 2.99 2.86 1s4gA20 LYS 17 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1s4gA20 LYS 18 H 0.01 0.38 0.04 -0.55 8.42 8.29 1s4gA20 LYS 18 HA -0.01 0.13 0.05 -0.75 4.32 3.72 1s4gA20 LYS 18 HB2 0.00 -0.15 -0.29 -0.04 1.87 1.39 1s4gA20 LYS 18 HB3 -0.01 -0.02 -0.14 -0.04 1.79 1.57 1s4gA20 LYS 18 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1s4gA20 LYS 18 HG3 0.01 0.06 0.11 -0.04 1.46 1.59 1s4gA20 LYS 18 HD2 0.02 0.06 0.06 -0.04 1.69 1.78 1s4gA20 LYS 18 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1s4gA20 LYS 18 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1s4gA20 LYS 18 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1s4gA20 CYS 19 H -0.02 0.03 -0.47 -0.55 8.50 7.49 1s4gA20 CYS 19 HA -0.02 0.08 0.69 -0.75 4.58 4.58 1s4gA20 CYS 19 HB2 0.02 0.06 -0.14 -0.04 2.97 2.87 1s4gA20 CYS 19 HB3 0.02 -0.24 -0.21 -0.04 2.97 2.50 1s4gA20 GLN 20 H -0.03 -0.01 -0.02 -0.55 8.47 7.86 1s4gA20 GLN 20 HA -0.06 0.15 0.25 -0.75 4.36 3.95 1s4gA20 GLN 20 HB2 -0.04 0.10 0.15 -0.04 2.15 2.31 1s4gA20 GLN 20 HB3 -0.03 0.00 -0.06 -0.04 2.02 1.89 1s4gA20 GLN 20 HG2 -0.03 -0.06 -0.06 -0.04 2.40 2.21 1s4gA20 GLN 20 HG3 -0.03 0.02 -0.20 -0.04 2.39 2.14 1s4gA20 GLN 20 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.83 1s4gA20 GLN 20 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.60 1s4gA20 CYS 21 H -0.03 0.19 -0.06 -0.55 8.50 8.06 1s4gA20 CYS 21 HA -0.02 0.04 0.33 -0.75 4.58 4.18 1s4gA20 CYS 21 HB2 -0.01 0.08 0.16 -0.04 2.97 3.15 1s4gA20 CYS 21 HB3 -0.02 -0.01 0.15 -0.04 2.97 3.05 1s4gA20 ASP 22 H -0.04 0.16 0.14 -0.55 8.40 8.10 1s4gA20 ASP 22 HA -0.05 0.43 1.03 -0.75 4.63 5.28 1s4gA20 ASP 22 HB2 -0.05 -0.08 0.15 -0.04 2.71 2.69 1s4gA20 ASP 22 HB3 -0.06 0.01 0.10 -0.04 2.70 2.71 1s4gA20 GLU 23 H -0.09 0.28 0.20 -0.55 8.60 8.45 1s4gA20 GLU 23 HA -0.28 0.12 0.41 -0.75 4.29 3.78 1s4gA20 GLU 23 HB2 -0.06 0.01 0.15 -0.04 2.09 2.15 1s4gA20 GLU 23 HB3 -0.08 0.07 0.02 -0.04 1.99 1.96 1s4gA20 GLU 23 HG2 -0.03 0.05 0.07 -0.04 2.34 2.39 1s4gA20 GLU 23 HG3 -0.05 -0.05 0.15 -0.04 2.34 2.35 1s4gA20 LEU 24 H -0.13 0.13 -0.08 -0.55 8.37 7.74 1s4gA20 LEU 24 HA -0.04 0.11 0.32 -0.75 4.35 3.98 1s4gA20 LEU 24 HB2 0.03 0.05 0.04 -0.04 1.64 1.72 1s4gA20 LEU 24 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 1s4gA20 LEU 24 HG -0.06 -0.23 -0.01 -0.04 1.64 1.31 1s4gA20 LEU 24 HD13 -0.02 0.03 -0.23 -0.04 0.93 0.67 1s4gA20 LEU 24 HD23 -0.02 0.06 0.02 -0.04 0.89 0.91 1s4gA20 CYS 25 H -0.13 0.10 -0.40 -0.55 8.50 7.52 1s4gA20 CYS 25 HA 0.04 0.13 0.58 -0.75 4.58 4.57 1s4gA20 CYS 25 HB2 -0.04 0.06 -0.11 -0.04 2.97 2.84 1s4gA20 CYS 25 HB3 -0.02 -0.02 -0.04 -0.04 2.97 2.85 1s4gA20 SER 26 H -0.23 0.33 -0.04 -0.55 8.46 7.97 1s4gA20 SER 26 HA -0.02 0.28 0.50 -0.75 4.49 4.50 1s4gA20 SER 26 HB2 -0.05 -0.00 0.13 -0.04 3.95 3.99 1s4gA20 SER 26 HB3 -0.10 -0.07 0.12 -0.04 3.93 3.84 1s4gA20 TYR 27 H -0.31 0.14 -0.49 -0.55 8.29 7.07 1s4gA20 TYR 27 HA 0.04 0.07 0.54 -0.75 4.56 4.45 1s4gA20 TYR 27 HB2 0.08 0.08 0.03 -0.04 3.06 3.21 1s4gA20 TYR 27 HB3 0.04 -0.04 0.01 -0.04 2.98 2.95 1s4gA20 TYR 27 HD2 0.04 0.03 -0.03 -0.04 7.15 7.15 1s4gA20 TYR 27 HE2 0.02 -0.07 -0.07 -0.04 6.85 6.69 1s4gA20 TYR 28 H 0.23 0.04 -0.22 -0.55 8.29 7.78 1s4gA20 TYR 28 HA 0.06 0.02 0.37 -0.75 4.56 4.26 1s4gA20 TYR 28 HB2 0.06 0.00 0.11 -0.04 3.06 3.19 1s4gA20 TYR 28 HB3 0.03 0.02 0.12 -0.04 2.98 3.11 1s4gA20 TYR 28 HD2 0.02 0.02 -0.20 -0.04 7.15 6.95 1s4gA20 TYR 28 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1s4gA20 GLN 29 H 0.21 0.66 -0.00 -0.55 8.47 8.78 1s4gA20 GLN 29 HA 0.06 0.15 0.40 -0.75 4.36 4.22 1s4gA20 GLN 29 HB2 0.08 -0.13 0.14 -0.04 2.15 2.20 1s4gA20 GLN 29 HB3 0.18 0.11 -0.13 -0.04 2.02 2.14 1s4gA20 GLN 29 HG2 0.25 0.02 -0.16 -0.04 2.40 2.47 1s4gA20 GLN 29 HG3 0.13 -0.22 -0.20 -0.04 2.39 2.06 1s4gA20 GLN 29 HE21 0.10 -0.19 -0.05 -0.04 6.97 6.79 1s4gA20 GLN 29 HE22 -0.16 0.02 -0.06 -0.04 7.69 7.46 1s4gA20 SER 30 H 0.06 0.09 0.07 -0.55 8.46 8.14 1s4gA20 SER 30 HA 0.04 0.17 0.50 -0.75 4.49 4.44 1s4gA20 SER 30 HB2 0.04 0.10 -0.11 -0.04 3.95 3.95 1s4gA20 SER 30 HB3 0.03 0.05 0.07 -0.04 3.93 4.04 1s4gA20 CYS 31 H 0.09 0.07 -0.13 -0.55 8.50 7.98 1s4gA20 CYS 31 HA 0.12 -0.04 0.23 -0.75 4.58 4.14 1s4gA20 CYS 31 HB2 0.07 0.06 -0.35 -0.04 2.97 2.70 1s4gA20 CYS 31 HB3 0.02 0.23 -0.12 -0.04 2.97 3.06 1s4gA20 CYS 32 H 0.02 0.63 0.16 -0.55 8.50 8.76 1s4gA20 CYS 32 HA 0.00 0.17 0.60 -0.75 4.58 4.60 1s4gA20 CYS 32 HB2 -0.01 -0.07 0.18 -0.04 2.97 3.03 1s4gA20 CYS 32 HB3 0.01 0.07 0.12 -0.04 2.97 3.12 1s4gA20 THR 33 H 0.00 0.26 0.31 -0.55 8.28 8.30 1s4gA20 THR 33 HA 0.01 0.01 0.33 -0.75 4.39 3.98 1s4gA20 THR 33 HB 0.01 0.00 0.18 -0.04 4.32 4.47 1s4gA20 THR 33 HG23 0.00 -0.02 0.01 -0.04 1.22 1.18 1s4gA20 ASP 34 H 0.04 0.36 -0.20 -0.55 8.40 8.04 1s4gA20 ASP 34 HA 0.06 0.12 0.65 -0.75 4.63 4.70 1s4gA20 ASP 34 HB2 0.05 0.12 -0.20 -0.04 2.71 2.64 1s4gA20 ASP 34 HB3 0.07 -0.09 -0.44 -0.04 2.70 2.20 1s4gA20 TYR 35 H 0.11 0.54 0.24 -0.55 8.29 8.63 1s4gA20 TYR 35 HA 0.01 0.17 0.74 -0.75 4.56 4.73 1s4gA20 TYR 35 HB2 0.02 0.05 -0.20 -0.04 3.06 2.89 1s4gA20 TYR 35 HB3 0.01 -0.07 -0.02 -0.04 2.98 2.87 1s4gA20 TYR 35 HD2 0.00 0.01 -0.01 -0.04 7.15 7.10 1s4gA20 TYR 35 HE2 -0.01 -0.07 -0.07 -0.04 6.85 6.66 1s4gA20 THR 36 H -1.58 0.29 0.20 -0.55 8.28 6.65 1s4gA20 THR 36 HA -0.21 0.07 0.16 -0.75 4.39 3.65 1s4gA20 THR 36 HB -0.14 0.15 -0.19 -0.04 4.32 4.10 1s4gA20 THR 36 HG23 -0.19 -0.01 -0.14 -0.04 1.22 0.84 1s4gA20 ALA 37 H -0.12 0.70 0.18 -0.55 8.40 8.62 1s4gA20 ALA 37 HA -0.02 0.06 0.47 -0.75 4.34 4.09 1s4gA20 ALA 37 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1s4gA20 GLU 38 H 0.02 0.48 0.05 -0.55 8.60 8.61 1s4gA20 GLU 38 HA 0.08 0.15 0.70 -0.75 4.29 4.48 1s4gA20 GLU 38 HB2 0.30 0.14 0.01 -0.04 2.09 2.50 1s4gA20 GLU 38 HB3 0.16 0.02 0.03 -0.04 1.99 2.17 1s4gA20 GLU 38 HG2 0.27 -0.11 -0.12 -0.04 2.34 2.34 1s4gA20 GLU 38 HG3 0.37 0.03 -0.08 -0.04 2.34 2.61 1s4gA20 CYS 39 H 0.18 -0.00 -0.30 -0.55 8.50 7.83 1s4gA20 CYS 39 HA 0.14 -0.06 0.17 -0.75 4.58 4.07 1s4gA20 CYS 39 HB2 -0.05 -0.05 -0.29 -0.04 2.97 2.53 1s4gA20 CYS 39 HB3 -0.16 0.18 0.18 -0.04 2.97 3.12 1s4gA20 LYS 40 H -0.20 0.46 0.00 -0.55 8.42 8.13 1s4gA20 LYS 40 HA -0.29 0.09 0.43 -0.75 4.32 3.79 1s4gA20 LYS 40 HB2 0.00 0.05 0.00 -0.04 1.87 1.89 1s4gA20 LYS 40 HB3 -0.24 -0.02 0.08 -0.04 1.79 1.58 1s4gA20 LYS 40 HG2 -0.00 0.04 -0.06 -0.04 1.46 1.40 1s4gA20 LYS 40 HG3 0.02 0.02 -0.33 -0.04 1.46 1.13 1s4gA20 LYS 40 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 1s4gA20 LYS 40 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 1s4gA20 LYS 40 HE2 0.10 -0.05 -0.05 -0.04 2.99 2.95 1s4gA20 LYS 40 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.99 1s4gA20 PRO 41 HA -0.76 0.02 0.36 -0.51 4.44 3.55 1s4gA20 PRO 41 HB2 -0.13 0.02 0.02 -0.04 2.28 2.14 1s4gA20 PRO 41 HB3 -0.26 0.02 0.10 -0.04 2.02 1.84 1s4gA20 PRO 41 HG2 -0.03 0.02 0.13 -0.04 2.03 2.11 1s4gA20 PRO 41 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 1s4gA20 PRO 41 HD2 0.09 0.07 0.18 -0.04 3.68 3.98 1s4gA20 PRO 41 HD3 0.04 0.16 0.17 -0.04 3.65 3.98 1s4gA20 GLN 42 H 0.01 0.24 0.26 -0.55 8.47 8.44 1s4gA20 GLN 42 HA -0.02 0.12 0.65 -0.75 4.36 4.35 1s4gA20 GLN 42 HB2 0.07 0.12 -0.44 -0.04 2.15 1.87 1s4gA20 GLN 42 HB3 0.16 -0.06 -0.12 -0.04 2.02 1.96 1s4gA20 GLN 42 HG2 -0.03 0.03 0.02 -0.04 2.40 2.38 1s4gA20 GLN 42 HG3 0.08 0.00 -0.08 -0.04 2.39 2.35 1s4gA20 GLN 42 HE21 -0.05 -0.09 -0.30 -0.04 6.97 6.48 1s4gA20 GLN 42 HE22 -0.72 0.35 -0.33 -0.04 7.69 6.95 1s4gA20 VAL 43 H -0.09 0.17 0.06 -0.55 8.24 7.83 1s4gA20 VAL 43 HA 0.00 0.07 0.60 -0.75 4.13 4.05 1s4gA20 VAL 43 HB -0.15 -0.01 0.19 -0.04 2.12 2.11 1s4gA20 VAL 43 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.87 1s4gA20 VAL 43 HG23 -0.05 0.01 0.03 -0.04 0.95 0.90 1s4gA20 THR 44 H 0.07 0.30 0.26 -0.55 8.28 8.36 1s4gA20 THR 44 HA 0.07 0.00 0.24 -0.75 4.39 3.95 1s4gA20 THR 44 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 1s4gA20 THR 44 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.98 1s4gA20 ARG 45 H 0.19 0.28 0.16 -0.55 8.46 8.54 1s4gA20 ARG 45 HA 0.05 0.02 0.54 -0.75 4.34 4.20 1s4gA20 ARG 45 HB2 0.00 0.13 -0.14 -0.04 1.90 1.85 1s4gA20 ARG 45 HB3 0.16 0.04 -0.02 -0.04 1.80 1.93 1s4gA20 ARG 45 HG2 0.09 0.13 -0.01 -0.04 1.67 1.83 1s4gA20 ARG 45 HG3 0.04 -0.11 0.15 -0.04 1.67 1.71 1s4gA20 ARG 45 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 1s4gA20 ARG 45 HD3 0.08 -0.03 0.04 -0.04 3.22 3.27 1s4gA20 GLY 46 H 0.05 0.06 0.16 -0.55 8.43 8.15 1s4gA20 GLY 46 HA2 0.03 0.01 0.74 -0.51 4.01 4.29 1s4gA20 GLY 46 HA3 0.03 -0.02 0.33 -0.51 4.01 3.83 1s4gA20 ASP 47 H 0.02 -0.02 0.14 -0.55 8.40 8.00 1s4gA20 ASP 47 HA -0.04 0.09 0.48 -0.75 4.63 4.41 1s4gA20 ASP 47 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 1s4gA20 ASP 47 HB3 -0.00 -0.00 0.08 -0.04 2.70 2.74 1s4gA20 VAL 48 H -0.04 0.13 0.04 -0.55 8.24 7.82 1s4gA20 VAL 48 HA -0.03 0.02 0.36 -0.75 4.13 3.72 1s4gA20 VAL 48 HB 0.04 0.10 0.14 -0.04 2.12 2.37 1s4gA20 VAL 48 HG13 0.03 0.01 -0.05 -0.04 0.97 0.91 1s4gA20 VAL 48 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.78 1s4gA20 PHE 49 H 0.14 0.46 0.18 -0.55 8.34 8.57 1s4gA20 PHE 49 HA -0.04 0.02 0.64 -0.75 4.62 4.48 1s4gA20 PHE 49 HB2 -0.02 -0.04 0.07 -0.04 3.15 3.13 1s4gA20 PHE 49 HB3 -0.02 -0.00 0.03 -0.04 3.06 3.03 1s4gA20 PHE 49 HD2 -0.01 -0.01 -0.14 -0.04 7.28 7.08 1s4gA20 PHE 49 HE2 0.01 -0.08 -0.05 -0.04 7.38 7.22 1s4gA20 PHE 49 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.21 1s4gA20 THR 50 H -0.52 0.10 0.09 -0.55 8.28 7.40 1s4gA20 THR 50 HA -0.28 0.18 0.36 -0.75 4.39 3.91 1s4gA20 THR 50 HB -0.36 -0.02 0.11 -0.04 4.32 4.00 1s4gA20 THR 50 HG23 -0.46 -0.01 0.03 -0.04 1.22 0.73 1s4gA20 MET 51 H -0.07 0.13 0.25 -0.55 8.47 8.23 1s4gA20 MET 51 HA 0.09 0.19 0.46 -0.75 4.52 4.51 1s4gA20 MET 51 HB2 0.05 -0.07 0.13 -0.04 2.15 2.22 1s4gA20 MET 51 HB3 0.06 0.11 0.05 -0.04 2.03 2.21 1s4gA20 MET 51 HG2 0.08 0.07 0.24 -0.04 2.63 2.98 1s4gA20 MET 51 HG3 0.23 0.01 0.22 -0.04 2.56 2.98 1s4gA20 MET 51 HE3 0.04 0.03 -0.01 -0.04 2.10 2.12