============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 20 0.900 20.236 27.153 -7.301 -99.200 -91.000 PHE 27 1.000 18.550 39.641 -5.922 -99.200 -91.000 TRP 37 1.040 11.314 35.785 -1.393 -99.200 -91.000 TRP6 37 1.020 12.053 33.963 -0.020 -99.200 -91.000 HIS 44 0.900 -2.515 30.075 2.601 -99.200 -91.000 TYR 45 0.840 3.944 25.205 -1.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1prvA4 MET 1 HA -0.08 0.00 0.20 -0.75 4.52 3.88 1prvA4 MET 1 HB2 -0.01 0.05 0.03 -0.04 2.15 2.17 1prvA4 MET 1 HB3 -0.03 -0.12 0.04 -0.04 2.03 1.88 1prvA4 MET 1 HG2 -0.11 0.01 -0.33 -0.04 2.63 2.16 1prvA4 MET 1 HG3 -0.05 0.04 -0.05 -0.04 2.56 2.46 1prvA4 MET 1 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.03 1prvA4 ALA 2 H -0.26 0.21 0.04 -0.55 8.40 7.85 1prvA4 ALA 2 HA -1.88 -0.04 0.42 -0.75 4.34 2.08 1prvA4 ALA 2 HB3 -0.24 0.06 0.07 -0.04 1.41 1.26 1prvA4 THR 3 H -0.59 0.20 0.45 -0.55 8.28 7.79 1prvA4 THR 3 HA -0.09 0.16 0.54 -0.75 4.39 4.25 1prvA4 THR 3 HB -0.05 -0.04 0.01 -0.04 4.32 4.20 1prvA4 THR 3 HG23 -0.04 0.01 0.09 -0.04 1.22 1.24 1prvA4 ILE 4 H 0.14 0.15 0.17 -0.55 8.25 8.16 1prvA4 ILE 4 HA 0.27 -0.01 0.34 -0.75 4.18 4.03 1prvA4 ILE 4 HB 0.03 0.16 0.17 -0.04 1.89 2.21 1prvA4 ILE 4 HG12 0.11 0.04 -0.05 -0.04 1.49 1.55 1prvA4 ILE 4 HG13 0.05 -0.04 -0.53 -0.04 1.21 0.65 1prvA4 ILE 4 HG23 -0.01 -0.01 0.11 -0.04 0.93 0.98 1prvA4 ILE 4 HD13 0.02 0.02 -0.06 -0.04 0.88 0.81 1prvA4 LYS 5 H 0.23 0.04 -0.29 -0.55 8.42 7.84 1prvA4 LYS 5 HA 0.04 0.14 0.54 -0.75 4.32 4.29 1prvA4 LYS 5 HB2 0.02 0.05 0.01 -0.04 1.87 1.92 1prvA4 LYS 5 HB3 0.06 0.13 0.13 -0.04 1.79 2.07 1prvA4 LYS 5 HG2 0.03 0.06 -0.02 -0.04 1.46 1.49 1prvA4 LYS 5 HG3 0.08 0.01 -0.21 -0.04 1.46 1.30 1prvA4 LYS 5 HD2 0.02 -0.05 0.01 -0.04 1.69 1.64 1prvA4 LYS 5 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1prvA4 LYS 5 HE2 0.02 -0.06 -0.27 -0.04 2.99 2.64 1prvA4 LYS 5 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1prvA4 ASP 6 H 0.33 0.19 0.10 -0.55 8.40 8.47 1prvA4 ASP 6 HA 0.02 0.16 0.52 -0.75 4.63 4.58 1prvA4 ASP 6 HB2 0.07 0.01 0.03 -0.04 2.71 2.78 1prvA4 ASP 6 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 1prvA4 VAL 7 H -0.12 0.00 -0.16 -0.55 8.24 7.42 1prvA4 VAL 7 HA -0.24 0.14 0.31 -0.75 4.13 3.58 1prvA4 VAL 7 HB -0.13 -0.14 0.02 -0.04 2.12 1.83 1prvA4 VAL 7 HG13 -0.19 0.04 -0.13 -0.04 0.97 0.64 1prvA4 VAL 7 HG23 -0.81 0.01 -0.08 -0.04 0.95 0.03 1prvA4 ALA 8 H -0.05 0.15 -0.45 -0.55 8.40 7.51 1prvA4 ALA 8 HA -0.11 0.02 0.26 -0.75 4.34 3.77 1prvA4 ALA 8 HB3 -0.06 0.04 -0.20 -0.04 1.41 1.15 1prvA4 LYS 9 H -0.04 0.25 -0.29 -0.55 8.42 7.79 1prvA4 LYS 9 HA -0.04 0.02 0.44 -0.75 4.32 3.99 1prvA4 LYS 9 HB2 -0.02 0.06 0.18 -0.04 1.87 2.04 1prvA4 LYS 9 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.78 1prvA4 LYS 9 HG2 -0.02 -0.02 0.08 -0.04 1.46 1.46 1prvA4 LYS 9 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 1prvA4 LYS 9 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1prvA4 LYS 9 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 1prvA4 LYS 9 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.87 1prvA4 LYS 9 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 1prvA4 ARG 10 H -0.07 0.43 -0.43 -0.55 8.46 7.84 1prvA4 ARG 10 HA -0.05 0.03 0.42 -0.75 4.34 3.99 1prvA4 ARG 10 HB2 -0.09 0.04 0.09 -0.04 1.90 1.90 1prvA4 ARG 10 HB3 -0.10 0.12 0.11 -0.04 1.80 1.89 1prvA4 ARG 10 HG2 -0.05 -0.01 0.06 -0.04 1.67 1.62 1prvA4 ARG 10 HG3 -0.07 -0.04 -0.00 -0.04 1.67 1.51 1prvA4 ARG 10 HD2 -0.07 0.05 -0.46 -0.04 3.22 2.70 1prvA4 ARG 10 HD3 -0.06 -0.04 -0.10 -0.04 3.22 2.98 1prvA4 ALA 11 H -0.08 0.32 -0.23 -0.55 8.40 7.86 1prvA4 ALA 11 HA -0.06 0.09 0.54 -0.75 4.34 4.15 1prvA4 ALA 11 HB3 -0.10 -0.01 0.04 -0.04 1.41 1.30 1prvA4 ASN 12 H -0.05 0.16 -0.82 -0.55 8.53 7.27 1prvA4 ASN 12 HA -0.04 0.05 0.31 -0.75 4.76 4.33 1prvA4 ASN 12 HB2 -0.03 0.03 -0.27 -0.04 2.88 2.56 1prvA4 ASN 12 HB3 -0.03 0.07 0.25 -0.04 2.79 3.03 1prvA4 ASN 12 HD21 -0.03 -0.01 0.17 -0.04 7.03 7.12 1prvA4 ASN 12 HD22 -0.02 -0.05 0.03 -0.04 7.74 7.65 1prvA4 VAL 13 H -0.06 0.55 -0.00 -0.55 8.24 8.18 1prvA4 VAL 13 HA -0.05 0.13 0.64 -0.75 4.13 4.10 1prvA4 VAL 13 HB -0.08 -0.17 0.10 -0.04 2.12 1.93 1prvA4 VAL 13 HG13 -0.06 0.06 -0.27 -0.04 0.97 0.66 1prvA4 VAL 13 HG23 -0.10 -0.01 -0.19 -0.04 0.95 0.61 1prvA4 SER 14 H -0.07 0.11 0.14 -0.55 8.46 8.09 1prvA4 SER 14 HA -0.05 0.24 0.65 -0.75 4.49 4.57 1prvA4 SER 14 HB2 -0.07 -0.09 0.11 -0.04 3.95 3.86 1prvA4 SER 14 HB3 -0.05 -0.01 0.16 -0.04 3.93 3.99 1prvA4 THR 15 H -0.05 0.25 0.20 -0.55 8.28 8.13 1prvA4 THR 15 HA -0.07 0.10 0.44 -0.75 4.39 4.10 1prvA4 THR 15 HB -0.02 0.16 0.20 -0.04 4.32 4.61 1prvA4 THR 15 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.15 1prvA4 THR 16 H -0.10 0.08 -0.25 -0.55 8.28 7.45 1prvA4 THR 16 HA -0.16 0.11 0.40 -0.75 4.39 3.98 1prvA4 THR 16 HB -0.16 0.08 -0.03 -0.04 4.32 4.17 1prvA4 THR 16 HG23 -0.02 0.02 0.03 -0.04 1.22 1.20 1prvA4 THR 17 H -0.24 0.13 -0.25 -0.55 8.28 7.36 1prvA4 THR 17 HA -0.48 0.06 0.35 -0.75 4.39 3.56 1prvA4 THR 17 HB -0.15 0.10 -0.02 -0.04 4.32 4.21 1prvA4 THR 17 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 1prvA4 VAL 18 H -0.19 0.29 -0.31 -0.55 8.24 7.48 1prvA4 VAL 18 HA -0.22 0.05 0.41 -0.75 4.13 3.62 1prvA4 VAL 18 HB -0.13 0.17 0.16 -0.04 2.12 2.28 1prvA4 VAL 18 HG13 -0.21 -0.01 -0.09 -0.04 0.97 0.62 1prvA4 VAL 18 HG23 -0.15 0.01 -0.08 -0.04 0.95 0.68 1prvA4 SER 19 H -0.17 0.54 -0.09 -0.55 8.46 8.20 1prvA4 SER 19 HA -0.02 0.01 0.42 -0.75 4.49 4.14 1prvA4 SER 19 HB2 -0.05 0.03 0.13 -0.04 3.95 4.03 1prvA4 SER 19 HB3 -0.05 0.13 0.15 -0.04 3.93 4.13 1prvA4 HIS 20 H -0.18 0.50 -0.31 -0.55 8.41 7.88 1prvA4 HIS 20 HA 0.00 -0.04 0.35 -0.75 4.63 4.18 1prvA4 HIS 20 HB2 -0.04 0.26 0.12 -0.04 3.26 3.56 1prvA4 HIS 20 HB3 -0.01 -0.08 0.06 -0.04 3.20 3.13 1prvA4 HIS 20 HD2 -0.01 -0.08 -0.09 -0.04 6.97 6.75 1prvA4 HIS 20 HE1 -0.01 -0.03 -0.11 -0.04 7.75 7.55 1prvA4 VAL 21 H -0.04 0.39 -0.46 -0.55 8.24 7.58 1prvA4 VAL 21 HA 0.03 0.05 0.54 -0.75 4.13 4.00 1prvA4 VAL 21 HB -0.34 0.15 0.16 -0.04 2.12 2.05 1prvA4 VAL 21 HG13 -0.22 -0.02 -0.01 -0.04 0.97 0.67 1prvA4 VAL 21 HG23 -0.19 0.03 0.05 -0.04 0.95 0.79 1prvA4 ILE 22 H -0.03 0.34 -0.00 -0.55 8.25 8.01 1prvA4 ILE 22 HA 0.40 0.05 0.39 -0.75 4.18 4.26 1prvA4 ILE 22 HB 0.08 0.04 0.23 -0.04 1.89 2.20 1prvA4 ILE 22 HG12 0.14 0.00 0.02 -0.04 1.49 1.60 1prvA4 ILE 22 HG13 -0.12 0.13 0.06 -0.04 1.21 1.24 1prvA4 ILE 22 HG23 0.19 0.00 -0.09 -0.04 0.93 0.99 1prvA4 ILE 22 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 1prvA4 ASN 23 H 0.10 0.54 0.01 -0.55 8.53 8.63 1prvA4 ASN 23 HA 0.09 0.10 0.44 -0.75 4.76 4.64 1prvA4 ASN 23 HB2 0.06 -0.00 0.05 -0.04 2.88 2.95 1prvA4 ASN 23 HB3 0.07 -0.02 0.06 -0.04 2.79 2.86 1prvA4 ASN 23 HD21 0.08 -0.03 -0.05 -0.04 7.03 6.99 1prvA4 ASN 23 HD22 0.16 -0.09 -0.24 -0.04 7.74 7.52 1prvA4 LYS 24 H 0.13 0.06 -0.92 -0.55 8.42 7.14 1prvA4 LYS 24 HA 0.16 0.03 0.24 -0.75 4.32 4.00 1prvA4 LYS 24 HB2 0.14 0.08 -0.55 -0.04 1.87 1.50 1prvA4 LYS 24 HB3 0.12 -0.06 0.17 -0.04 1.79 1.98 1prvA4 LYS 24 HG2 0.30 -0.13 0.05 -0.04 1.46 1.63 1prvA4 LYS 24 HG3 0.28 0.22 0.07 -0.04 1.46 1.99 1prvA4 LYS 24 HD2 0.12 -0.05 0.00 -0.04 1.69 1.72 1prvA4 LYS 24 HD3 0.25 -0.08 0.01 -0.04 1.68 1.82 1prvA4 LYS 24 HE2 0.13 0.01 -0.07 -0.04 2.99 3.02 1prvA4 LYS 24 HE3 0.13 -0.10 -0.00 -0.04 2.99 2.98 1prvA4 THR 25 H 0.07 0.14 -0.21 -0.55 8.28 7.73 1prvA4 THR 25 HA 0.03 0.12 0.45 -0.75 4.39 4.23 1prvA4 THR 25 HB 0.01 0.01 -0.00 -0.04 4.32 4.29 1prvA4 THR 25 HG23 -0.12 -0.01 -0.04 -0.04 1.22 1.01 1prvA4 ARG 26 H 0.06 0.26 -0.27 -0.55 8.46 7.96 1prvA4 ARG 26 HA 0.05 0.14 0.62 -0.75 4.34 4.40 1prvA4 ARG 26 HB2 -0.01 -0.07 0.02 -0.04 1.90 1.79 1prvA4 ARG 26 HB3 0.02 0.00 -0.07 -0.04 1.80 1.71 1prvA4 ARG 26 HG2 -0.02 0.08 0.01 -0.04 1.67 1.70 1prvA4 ARG 26 HG3 -0.09 -0.02 -0.50 -0.04 1.67 1.02 1prvA4 ARG 26 HD2 -0.14 -0.06 -0.07 -0.04 3.22 2.90 1prvA4 ARG 26 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1prvA4 PHE 27 H 0.21 0.20 -0.06 -0.55 8.34 8.13 1prvA4 PHE 27 HA 0.04 0.02 0.43 -0.75 4.62 4.36 1prvA4 PHE 27 HB2 0.04 0.07 0.09 -0.04 3.15 3.30 1prvA4 PHE 27 HB3 0.02 -0.04 0.15 -0.04 3.06 3.16 1prvA4 PHE 27 HD2 0.05 -0.03 -0.03 -0.04 7.28 7.23 1prvA4 PHE 27 HE2 0.07 -0.07 -0.03 -0.04 7.38 7.30 1prvA4 PHE 27 HZ 0.06 -0.08 -0.04 -0.04 7.32 7.22 1prvA4 VAL 28 H -0.30 0.12 0.23 -0.55 8.24 7.74 1prvA4 VAL 28 HA -0.13 0.09 0.45 -0.75 4.13 3.78 1prvA4 VAL 28 HB -0.17 -0.13 0.15 -0.04 2.12 1.93 1prvA4 VAL 28 HG13 -0.09 0.06 0.02 -0.04 0.97 0.92 1prvA4 VAL 28 HG23 -0.29 0.02 -0.04 -0.04 0.95 0.59 1prvA4 ALA 29 H -0.13 0.09 0.15 -0.55 8.40 7.96 1prvA4 ALA 29 HA -0.07 0.18 0.45 -0.75 4.34 4.14 1prvA4 ALA 29 HB3 -0.04 0.00 0.14 -0.04 1.41 1.47 1prvA4 GLU 30 H 0.00 0.20 0.17 -0.55 8.60 8.43 1prvA4 GLU 30 HA -0.00 0.12 0.36 -0.75 4.29 4.02 1prvA4 GLU 30 HB2 0.04 -0.03 0.16 -0.04 2.09 2.21 1prvA4 GLU 30 HB3 0.04 0.05 -0.01 -0.04 1.99 2.03 1prvA4 GLU 30 HG2 0.16 0.02 0.09 -0.04 2.34 2.57 1prvA4 GLU 30 HG3 0.09 0.04 0.05 -0.04 2.34 2.49 1prvA4 GLU 31 H -0.03 0.07 -0.22 -0.55 8.60 7.87 1prvA4 GLU 31 HA -0.02 0.09 0.34 -0.75 4.29 3.94 1prvA4 GLU 31 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1prvA4 GLU 31 HB3 -0.04 -0.07 0.06 -0.04 1.99 1.90 1prvA4 GLU 31 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.27 1prvA4 GLU 31 HG3 -0.03 0.04 -0.02 -0.04 2.34 2.30 1prvA4 THR 32 H -0.09 0.09 -0.26 -0.55 8.28 7.47 1prvA4 THR 32 HA -0.11 0.10 0.35 -0.75 4.39 3.97 1prvA4 THR 32 HB -0.17 0.03 0.07 -0.04 4.32 4.21 1prvA4 THR 32 HG23 -0.14 0.02 -0.07 -0.04 1.22 0.99 1prvA4 ARG 33 H -0.18 0.50 -0.12 -0.55 8.46 8.10 1prvA4 ARG 33 HA -0.36 0.02 0.36 -0.75 4.34 3.61 1prvA4 ARG 33 HB2 0.06 0.02 0.04 -0.04 1.90 1.98 1prvA4 ARG 33 HB3 -0.26 0.01 0.03 -0.04 1.80 1.54 1prvA4 ARG 33 HG2 -0.11 0.03 -0.08 -0.04 1.67 1.47 1prvA4 ARG 33 HG3 -0.02 0.06 0.11 -0.04 1.67 1.78 1prvA4 ARG 33 HD2 0.34 -0.00 -0.43 -0.04 3.22 3.08 1prvA4 ARG 33 HD3 0.40 0.02 -0.09 -0.04 3.22 3.51 1prvA4 ASN 34 H -0.01 0.61 -0.19 -0.55 8.53 8.39 1prvA4 ASN 34 HA 0.19 0.03 0.44 -0.75 4.76 4.66 1prvA4 ASN 34 HB2 0.02 0.14 0.14 -0.04 2.88 3.14 1prvA4 ASN 34 HB3 0.05 -0.03 -0.02 -0.04 2.79 2.74 1prvA4 ASN 34 HD21 0.04 0.14 -0.09 -0.04 7.03 7.08 1prvA4 ASN 34 HD22 0.08 -0.06 0.00 -0.04 7.74 7.72 1prvA4 ALA 35 H -0.05 0.58 -0.08 -0.55 8.40 8.31 1prvA4 ALA 35 HA -0.04 -0.00 0.39 -0.75 4.34 3.94 1prvA4 ALA 35 HB3 -0.07 0.02 0.11 -0.04 1.41 1.42 1prvA4 VAL 36 H -0.18 0.59 -0.22 -0.55 8.24 7.88 1prvA4 VAL 36 HA -0.21 0.00 0.40 -0.75 4.13 3.57 1prvA4 VAL 36 HB -0.55 0.12 0.19 -0.04 2.12 1.84 1prvA4 VAL 36 HG13 -0.67 -0.02 -0.13 -0.04 0.97 0.11 1prvA4 VAL 36 HG23 -0.26 -0.00 -0.03 -0.04 0.95 0.61 1prvA4 TRP 37 H -0.24 0.65 0.03 -0.55 7.97 7.86 1prvA4 TRP 37 HA -0.03 -0.01 0.37 -0.75 4.62 4.20 1prvA4 TRP 37 HB2 -0.02 0.08 0.16 -0.04 3.23 3.41 1prvA4 TRP 37 HB3 -0.01 -0.03 0.04 -0.04 3.23 3.19 1prvA4 TRP 37 HD1 -0.00 -0.04 -0.12 -0.04 7.22 7.02 1prvA4 TRP 37 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 1prvA4 TRP 37 HE3 -0.00 -0.02 0.01 -0.04 7.59 7.53 1prvA4 TRP 37 HZ2 0.04 0.13 -0.10 -0.04 7.44 7.46 1prvA4 TRP 37 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.08 1prvA4 TRP 37 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 1prvA4 ALA 38 H 0.10 0.60 -0.30 -0.55 8.40 8.26 1prvA4 ALA 38 HA 0.06 0.01 0.46 -0.75 4.34 4.11 1prvA4 ALA 38 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1prvA4 ALA 39 H -0.06 0.67 -0.03 -0.55 8.40 8.44 1prvA4 ALA 39 HA -0.12 -0.01 0.38 -0.75 4.34 3.83 1prvA4 ALA 39 HB3 -0.18 0.01 0.14 -0.04 1.41 1.35 1prvA4 ILE 40 H -0.07 0.65 -0.16 -0.55 8.25 8.11 1prvA4 ILE 40 HA -0.16 -0.11 0.36 -0.75 4.18 3.52 1prvA4 ILE 40 HB 0.16 0.16 0.14 -0.04 1.89 2.31 1prvA4 ILE 40 HG12 0.03 -0.10 0.03 -0.04 1.49 1.41 1prvA4 ILE 40 HG13 -0.12 0.02 0.06 -0.04 1.21 1.12 1prvA4 ILE 40 HG23 0.18 0.01 -0.08 -0.04 0.93 1.00 1prvA4 ILE 40 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1prvA4 LYS 41 H 0.02 0.43 -0.23 -0.55 8.42 8.09 1prvA4 LYS 41 HA 0.03 0.08 0.52 -0.75 4.32 4.20 1prvA4 LYS 41 HB2 0.02 0.10 0.20 -0.04 1.87 2.14 1prvA4 LYS 41 HB3 0.02 -0.04 0.03 -0.04 1.79 1.77 1prvA4 LYS 41 HG2 0.07 -0.02 0.01 -0.04 1.46 1.47 1prvA4 LYS 41 HG3 0.10 0.16 0.10 -0.04 1.46 1.77 1prvA4 LYS 41 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1prvA4 LYS 41 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 1prvA4 LYS 41 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 1prvA4 LYS 41 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 1prvA4 GLU 42 H -0.09 0.66 0.06 -0.55 8.60 8.69 1prvA4 GLU 42 HA -0.20 0.02 0.39 -0.75 4.29 3.74 1prvA4 GLU 42 HB2 -0.11 0.02 0.16 -0.04 2.09 2.12 1prvA4 GLU 42 HB3 -0.10 -0.04 -0.00 -0.04 1.99 1.80 1prvA4 GLU 42 HG2 -0.05 0.07 0.09 -0.04 2.34 2.41 1prvA4 GLU 42 HG3 -0.05 -0.07 -0.07 -0.04 2.34 2.11 1prvA4 LEU 43 H -0.18 0.64 -0.11 -0.55 8.37 8.17 1prvA4 LEU 43 HA -0.06 0.10 0.54 -0.75 4.35 4.17 1prvA4 LEU 43 HB2 -0.25 0.11 0.05 -0.04 1.64 1.51 1prvA4 LEU 43 HB3 0.22 -0.07 0.04 -0.04 1.64 1.79 1prvA4 LEU 43 HG -0.12 -0.11 -0.04 -0.04 1.64 1.34 1prvA4 LEU 43 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1prvA4 LEU 43 HD23 -0.10 0.04 -0.12 -0.04 0.89 0.66 1prvA4 HIS 44 H -0.26 0.23 -0.79 -0.55 8.41 7.04 1prvA4 HIS 44 HA 0.09 0.06 0.31 -0.75 4.63 4.34 1prvA4 HIS 44 HB2 0.07 0.10 0.07 -0.04 3.26 3.47 1prvA4 HIS 44 HB3 0.06 -0.07 0.15 -0.04 3.20 3.29 1prvA4 HIS 44 HD2 0.04 -0.05 0.05 -0.04 6.97 6.96 1prvA4 HIS 44 HE1 0.03 -0.10 0.03 -0.04 7.75 7.66 1prvA4 TYR 45 H 0.26 0.41 -0.12 -0.55 8.29 8.29 1prvA4 TYR 45 HA 0.04 -0.06 0.37 -0.75 4.56 4.16 1prvA4 TYR 45 HB2 0.03 0.11 0.23 -0.04 3.06 3.38 1prvA4 TYR 45 HB3 0.03 -0.05 0.04 -0.04 2.98 2.96 1prvA4 TYR 45 HD2 0.01 0.13 -0.08 -0.04 7.15 7.16 1prvA4 TYR 45 HE2 -0.01 -0.08 0.02 -0.04 6.85 6.74 1prvA4 SER 46 H -0.00 0.14 0.20 -0.55 8.46 8.25 1prvA4 SER 46 HA 0.06 0.12 0.81 -0.75 4.49 4.73 1prvA4 SER 46 HB2 0.07 0.03 -0.10 -0.04 3.95 3.91 1prvA4 SER 46 HB3 0.03 0.00 0.21 -0.04 3.93 4.14 1prvA4 PRO 47 HA -0.06 0.18 0.43 -0.51 4.44 4.48 1prvA4 PRO 47 HB2 -0.00 0.01 -0.06 -0.04 2.28 2.19 1prvA4 PRO 47 HB3 -0.04 0.01 0.08 -0.04 2.02 2.02 1prvA4 PRO 47 HG2 0.04 0.04 -0.02 -0.04 2.03 2.04 1prvA4 PRO 47 HG3 0.02 -0.14 -0.12 -0.04 2.03 1.76 1prvA4 PRO 47 HD2 0.05 0.17 0.06 -0.04 3.68 3.92 1prvA4 PRO 47 HD3 0.04 -0.01 -0.40 -0.04 3.65 3.24 1prvA4 SER 48 H -0.03 0.03 0.14 -0.55 8.46 8.06 1prvA4 SER 48 HA -0.01 -0.14 0.43 -0.75 4.49 4.02 1prvA4 SER 48 HB2 0.00 -0.09 -0.21 -0.04 3.95 3.62 1prvA4 SER 48 HB3 0.00 0.21 0.33 -0.04 3.93 4.43 1prvA4 ALA 49 H -0.01 -0.03 0.11 -0.55 8.40 7.93 1prvA4 ALA 49 HA -0.01 -0.06 0.32 -0.75 4.34 3.84 1prvA4 ALA 49 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1prvA4 VAL 50 H -0.01 0.07 0.12 -0.55 8.24 7.88 1prvA4 VAL 50 HA -0.01 -0.01 0.27 -0.75 4.13 3.63 1prvA4 VAL 50 HB -0.00 0.31 0.10 -0.04 2.12 2.48 1prvA4 VAL 50 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.95 1prvA4 VAL 50 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1prvA4 ALA 51 H -0.01 0.03 -0.15 -0.55 8.40 7.73 1prvA4 ALA 51 HA -0.03 0.18 0.45 -0.75 4.34 4.19 1prvA4 ALA 51 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1prvA4 ARG 52 H -0.02 0.64 0.09 -0.55 8.46 8.62 1prvA4 ARG 52 HA 0.00 0.09 0.35 -0.75 4.34 4.02 1prvA4 ARG 52 HB2 -0.01 -0.05 -0.26 -0.04 1.90 1.53 1prvA4 ARG 52 HB3 -0.00 0.01 0.28 -0.04 1.80 2.04 1prvA4 ARG 52 HG2 0.00 -0.01 -0.13 -0.04 1.67 1.50 1prvA4 ARG 52 HG3 0.01 0.04 0.03 -0.04 1.67 1.70 1prvA4 ARG 52 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1prvA4 ARG 52 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1prvA4 SER 53 H -0.01 0.55 -0.33 -0.55 8.46 8.12 1prvA4 SER 53 HA -0.01 -0.01 0.27 -0.75 4.49 4.00 1prvA4 SER 53 HB2 -0.01 0.21 -0.03 -0.04 3.95 4.08 1prvA4 SER 53 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1prvA4 LEU 54 H -0.00 0.02 0.00 -0.55 8.37 7.84 1prvA4 LEU 54 HA -0.00 0.08 0.33 -0.75 4.35 4.00 1prvA4 LEU 54 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 1prvA4 LEU 54 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1prvA4 LEU 54 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 1prvA4 LEU 54 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1prvA4 LEU 54 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 1prvA4 LYS 55 H -0.00 0.09 0.10 -0.55 8.42 8.05 1prvA4 LYS 55 HA -0.00 0.09 0.48 -0.75 4.32 4.13 1prvA4 LYS 55 HB2 -0.01 -0.05 0.18 -0.04 1.87 1.96 1prvA4 LYS 55 HB3 -0.01 0.15 -0.11 -0.04 1.79 1.78 1prvA4 LYS 55 HG2 -0.01 0.16 -0.07 -0.04 1.46 1.49 1prvA4 LYS 55 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1prvA4 LYS 55 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 1prvA4 LYS 55 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 1prvA4 LYS 55 HE2 -0.01 0.22 -0.04 -0.04 2.99 3.11 1prvA4 LYS 55 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1prvA4 VAL 56 H -0.00 0.21 0.01 -0.55 8.24 7.91 1prvA4 VAL 56 HA -0.00 0.25 0.61 -0.75 4.13 4.24 1prvA4 VAL 56 HB 0.00 -0.02 0.05 -0.04 2.12 2.10 1prvA4 VAL 56 HG13 0.00 0.02 0.05 -0.04 0.97 0.99 1prvA4 VAL 56 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.73