============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 17 0.840 6.291 -0.140 12.541 -99.200 -91.000 PHE 32 1.000 2.176 10.225 -7.565 -99.200 -91.000 TRP 39 1.040 -9.279 3.349 -3.734 -99.200 -91.000 TRP6 39 1.020 -11.029 2.010 -2.791 -99.200 -91.000 TYR 55 0.840 -7.244 -4.236 5.030 -99.200 -91.000 PHE 58 1.000 -19.027 -6.465 6.134 -99.200 -91.000 HIS 59 0.900 -13.759 -5.311 6.255 -99.200 -91.000 PHE 63 1.000 -10.394 1.283 3.270 -99.200 -91.000 PHE 79 1.000 -4.574 6.965 10.701 -99.200 -91.000 TRP 81 1.040 -1.479 -2.571 5.101 -99.200 -91.000 TRP6 81 1.020 0.085 -1.725 3.513 -99.200 -91.000 PHE 101 1.000 5.292 -1.221 -12.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wh4A1 GLY 1 HA2 0.00 -0.00 0.14 -0.51 4.01 3.64 1wh4A1 GLY 1 HA3 0.00 -0.13 0.22 -0.51 4.01 3.59 1wh4A1 SER 2 H 0.00 0.01 0.05 -0.55 8.46 7.97 1wh4A1 SER 2 HA 0.00 -0.03 0.40 -0.75 4.49 4.11 1wh4A1 SER 2 HB2 0.01 0.13 0.31 -0.04 3.95 4.36 1wh4A1 SER 2 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 1wh4A1 SER 3 H 0.00 0.35 0.26 -0.55 8.46 8.53 1wh4A1 SER 3 HA 0.00 0.13 0.47 -0.75 4.49 4.33 1wh4A1 SER 3 HB2 0.00 -0.00 -0.03 -0.04 3.95 3.88 1wh4A1 SER 3 HB3 0.00 -0.03 0.08 -0.04 3.93 3.95 1wh4A1 GLY 4 H 0.00 0.17 -0.04 -0.55 8.43 8.02 1wh4A1 GLY 4 HA2 0.00 0.09 0.42 -0.51 4.01 4.02 1wh4A1 GLY 4 HA3 0.01 0.04 0.46 -0.51 4.01 4.01 1wh4A1 SER 5 H 0.01 0.18 0.09 -0.55 8.46 8.19 1wh4A1 SER 5 HA 0.01 0.09 0.30 -0.75 4.49 4.13 1wh4A1 SER 5 HB2 0.00 0.14 -0.02 -0.04 3.95 4.03 1wh4A1 SER 5 HB3 0.00 0.02 0.17 -0.04 3.93 4.09 1wh4A1 SER 6 H 0.01 -0.05 -0.37 -0.55 8.46 7.50 1wh4A1 SER 6 HA 0.00 0.12 0.63 -0.75 4.49 4.49 1wh4A1 SER 6 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1wh4A1 SER 6 HB3 0.01 -0.03 -0.09 -0.04 3.93 3.77 1wh4A1 GLY 7 H 0.01 0.29 0.15 -0.55 8.43 8.33 1wh4A1 GLY 7 HA2 0.01 0.12 0.53 -0.51 4.01 4.15 1wh4A1 GLY 7 HA3 0.01 0.05 0.25 -0.51 4.01 3.81 1wh4A1 MET 8 H 0.01 0.15 0.08 -0.55 8.47 8.17 1wh4A1 MET 8 HA 0.01 0.09 0.44 -0.75 4.52 4.30 1wh4A1 MET 8 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 1wh4A1 MET 8 HB3 0.01 0.00 0.20 -0.04 2.03 2.20 1wh4A1 MET 8 HG2 0.01 -0.02 -0.00 -0.04 2.63 2.58 1wh4A1 MET 8 HG3 0.01 0.03 -0.13 -0.04 2.56 2.42 1wh4A1 MET 8 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.04 1wh4A1 ASN 9 H 0.01 0.28 0.19 -0.55 8.53 8.47 1wh4A1 ASN 9 HA 0.00 0.10 0.33 -0.75 4.76 4.44 1wh4A1 ASN 9 HB2 0.00 -0.00 -0.17 -0.04 2.88 2.67 1wh4A1 ASN 9 HB3 0.00 0.11 0.03 -0.04 2.79 2.90 1wh4A1 ASN 9 HD21 0.00 -0.01 0.04 -0.04 7.03 7.01 1wh4A1 ASN 9 HD22 0.00 -0.03 0.06 -0.04 7.74 7.73 1wh4A1 LYS 10 H 0.00 0.06 0.15 -0.55 8.42 8.07 1wh4A1 LYS 10 HA 0.01 0.09 0.53 -0.75 4.32 4.19 1wh4A1 LYS 10 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 1wh4A1 LYS 10 HB3 0.00 -0.08 0.14 -0.04 1.79 1.81 1wh4A1 LYS 10 HG2 -0.00 -0.12 0.08 -0.04 1.46 1.38 1wh4A1 LYS 10 HG3 -0.00 0.35 -0.13 -0.04 1.46 1.64 1wh4A1 LYS 10 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1wh4A1 LYS 10 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1wh4A1 LYS 10 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 1wh4A1 LYS 10 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1wh4A1 PRO 11 HA 0.01 0.03 0.53 -0.51 4.44 4.50 1wh4A1 PRO 11 HB2 0.01 0.22 0.18 -0.04 2.28 2.65 1wh4A1 PRO 11 HB3 0.02 0.03 0.28 -0.04 2.02 2.30 1wh4A1 PRO 11 HG2 0.02 0.04 0.13 -0.04 2.03 2.18 1wh4A1 PRO 11 HG3 0.02 0.04 0.14 -0.04 2.03 2.19 1wh4A1 PRO 11 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 1wh4A1 PRO 11 HD3 0.01 0.08 0.27 -0.04 3.65 3.96 1wh4A1 LEU 12 H 0.01 0.09 0.18 -0.55 8.37 8.11 1wh4A1 LEU 12 HA -0.01 0.07 0.59 -0.75 4.35 4.25 1wh4A1 LEU 12 HB2 -0.01 -0.11 0.20 -0.04 1.64 1.67 1wh4A1 LEU 12 HB3 -0.00 -0.02 0.16 -0.04 1.64 1.74 1wh4A1 LEU 12 HG 0.01 -0.03 0.03 -0.04 1.64 1.61 1wh4A1 LEU 12 HD13 0.02 -0.01 0.09 -0.04 0.93 0.99 1wh4A1 LEU 12 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1wh4A1 THR 13 H -0.03 0.14 0.18 -0.55 8.28 8.03 1wh4A1 THR 13 HA -0.01 0.30 0.82 -0.75 4.39 4.74 1wh4A1 THR 13 HB -0.03 -0.04 0.02 -0.04 4.32 4.22 1wh4A1 THR 13 HG23 -0.02 0.05 -0.19 -0.04 1.22 1.02 1wh4A1 PRO 14 HA -0.01 0.02 0.13 -0.51 4.44 4.08 1wh4A1 PRO 14 HB2 -0.00 0.04 0.03 -0.04 2.28 2.31 1wh4A1 PRO 14 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 1wh4A1 PRO 14 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1wh4A1 PRO 14 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 1wh4A1 PRO 14 HD2 -0.02 0.14 0.21 -0.04 3.68 3.98 1wh4A1 PRO 14 HD3 -0.00 0.25 0.15 -0.04 3.65 4.00 1wh4A1 SER 15 H -0.06 0.14 -0.36 -0.55 8.46 7.62 1wh4A1 SER 15 HA -0.10 0.14 0.73 -0.75 4.49 4.50 1wh4A1 SER 15 HB2 -0.11 0.04 0.09 -0.04 3.95 3.93 1wh4A1 SER 15 HB3 -0.06 0.03 -0.03 -0.04 3.93 3.82 1wh4A1 THR 16 H -0.11 0.40 -0.04 -0.55 8.28 7.98 1wh4A1 THR 16 HA -0.34 0.10 0.75 -0.75 4.39 4.15 1wh4A1 THR 16 HB -0.08 0.09 0.24 -0.04 4.32 4.54 1wh4A1 THR 16 HG23 -0.06 0.03 -0.02 -0.04 1.22 1.13 1wh4A1 TYR 17 H -0.39 0.14 0.18 -0.55 8.29 7.68 1wh4A1 TYR 17 HA -0.16 0.25 0.59 -0.75 4.56 4.48 1wh4A1 TYR 17 HB2 -0.09 -0.08 0.12 -0.04 3.06 2.96 1wh4A1 TYR 17 HB3 -0.14 0.06 0.15 -0.04 2.98 3.00 1wh4A1 TYR 17 HD2 -0.10 0.02 -0.02 -0.04 7.15 7.01 1wh4A1 TYR 17 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.75 1wh4A1 ILE 18 H -0.14 0.52 0.26 -0.55 8.25 8.33 1wh4A1 ILE 18 HA -0.04 0.03 0.15 -0.75 4.18 3.57 1wh4A1 ILE 18 HB -0.11 0.13 0.06 -0.04 1.89 1.93 1wh4A1 ILE 18 HG12 -0.59 0.15 -0.11 -0.04 1.49 0.89 1wh4A1 ILE 18 HG13 -0.98 0.04 -0.19 -0.04 1.21 0.05 1wh4A1 ILE 18 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 1wh4A1 ILE 18 HD13 -0.51 -0.04 -0.34 -0.04 0.88 -0.05 1wh4A1 ARG 19 H -0.07 0.10 -0.02 -0.55 8.46 7.92 1wh4A1 ARG 19 HA 0.06 0.09 0.39 -0.75 4.34 4.13 1wh4A1 ARG 19 HB2 -0.19 0.02 0.08 -0.04 1.90 1.77 1wh4A1 ARG 19 HB3 -0.22 0.07 0.16 -0.04 1.80 1.77 1wh4A1 ARG 19 HG2 -0.07 -0.12 -0.04 -0.04 1.67 1.40 1wh4A1 ARG 19 HG3 -0.04 0.04 -0.27 -0.04 1.67 1.36 1wh4A1 ARG 19 HD2 -0.22 0.01 -0.06 -0.04 3.22 2.90 1wh4A1 ARG 19 HD3 -0.23 -0.03 -0.19 -0.04 3.22 2.72 1wh4A1 ASN 20 H 0.04 0.25 -0.58 -0.55 8.53 7.70 1wh4A1 ASN 20 HA 0.04 0.06 0.45 -0.75 4.76 4.56 1wh4A1 ASN 20 HB2 0.10 -0.10 0.10 -0.04 2.88 2.93 1wh4A1 ASN 20 HB3 0.02 0.08 0.04 -0.04 2.79 2.89 1wh4A1 ASN 20 HD21 0.07 -0.03 0.05 -0.04 7.03 7.08 1wh4A1 ASN 20 HD22 0.02 0.01 0.03 -0.04 7.74 7.75 1wh4A1 LEU 21 H 0.03 0.29 -0.34 -0.55 8.37 7.80 1wh4A1 LEU 21 HA 0.02 -0.07 0.29 -0.75 4.35 3.83 1wh4A1 LEU 21 HB2 0.04 0.13 0.04 -0.04 1.64 1.81 1wh4A1 LEU 21 HB3 0.02 -0.11 0.03 -0.04 1.64 1.55 1wh4A1 LEU 21 HG 0.02 0.10 0.04 -0.04 1.64 1.75 1wh4A1 LEU 21 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1wh4A1 LEU 21 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.77 1wh4A1 ASN 22 H 0.01 0.04 0.19 -0.55 8.53 8.23 1wh4A1 ASN 22 HA 0.02 0.23 0.51 -0.75 4.76 4.76 1wh4A1 ASN 22 HB2 0.01 0.11 0.18 -0.04 2.88 3.14 1wh4A1 ASN 22 HB3 0.00 -0.21 0.05 -0.04 2.79 2.60 1wh4A1 ASN 22 HD21 0.00 0.04 0.06 -0.04 7.03 7.10 1wh4A1 ASN 22 HD22 0.00 0.05 0.06 -0.04 7.74 7.81 1wh4A1 VAL 23 H 0.01 0.22 0.19 -0.55 8.24 8.10 1wh4A1 VAL 23 HA -0.01 0.11 0.33 -0.75 4.13 3.81 1wh4A1 VAL 23 HB -0.01 0.09 0.15 -0.04 2.12 2.31 1wh4A1 VAL 23 HG13 -0.01 0.02 0.04 -0.04 0.97 0.97 1wh4A1 VAL 23 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 1wh4A1 GLY 24 H -0.01 0.09 -0.21 -0.55 8.43 7.76 1wh4A1 GLY 24 HA2 -0.03 0.10 0.39 -0.51 4.01 3.96 1wh4A1 GLY 24 HA3 -0.02 0.10 0.28 -0.51 4.01 3.86 1wh4A1 ILE 25 H -0.01 0.12 -0.20 -0.55 8.25 7.61 1wh4A1 ILE 25 HA -0.03 0.07 0.42 -0.75 4.18 3.88 1wh4A1 ILE 25 HB 0.01 0.09 0.09 -0.04 1.89 2.03 1wh4A1 ILE 25 HG12 0.01 0.03 0.05 -0.04 1.49 1.54 1wh4A1 ILE 25 HG13 -0.00 0.06 0.01 -0.04 1.21 1.24 1wh4A1 ILE 25 HG23 0.01 0.01 -0.08 -0.04 0.93 0.84 1wh4A1 ILE 25 HD13 0.00 -0.05 0.06 -0.04 0.88 0.85 1wh4A1 LEU 26 H -0.00 0.56 -0.21 -0.55 8.37 8.18 1wh4A1 LEU 26 HA 0.00 0.01 0.37 -0.75 4.35 3.98 1wh4A1 LEU 26 HB2 -0.01 0.06 0.11 -0.04 1.64 1.76 1wh4A1 LEU 26 HB3 -0.01 -0.08 -0.04 -0.04 1.64 1.46 1wh4A1 LEU 26 HG 0.05 0.05 -0.15 -0.04 1.64 1.55 1wh4A1 LEU 26 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.82 1wh4A1 LEU 26 HD23 0.07 -0.03 -0.06 -0.04 0.89 0.83 1wh4A1 ARG 27 H -0.04 0.64 -0.19 -0.55 8.46 8.31 1wh4A1 ARG 27 HA -0.07 -0.04 0.47 -0.75 4.34 3.94 1wh4A1 ARG 27 HB2 -0.06 0.16 0.19 -0.04 1.90 2.14 1wh4A1 ARG 27 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.70 1wh4A1 ARG 27 HG2 -0.05 -0.08 0.03 -0.04 1.67 1.54 1wh4A1 ARG 27 HG3 -0.04 0.01 -0.02 -0.04 1.67 1.58 1wh4A1 ARG 27 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1wh4A1 ARG 27 HD3 -0.04 0.02 0.00 -0.04 3.22 3.16 1wh4A1 LYS 28 H -0.10 0.59 -0.02 -0.55 8.42 8.34 1wh4A1 LYS 28 HA -0.32 0.02 0.39 -0.75 4.32 3.66 1wh4A1 LYS 28 HB2 -0.12 0.06 0.14 -0.04 1.87 1.91 1wh4A1 LYS 28 HB3 -0.25 -0.00 -0.00 -0.04 1.79 1.50 1wh4A1 LYS 28 HG2 -0.10 -0.03 0.02 -0.04 1.46 1.30 1wh4A1 LYS 28 HG3 -0.07 0.11 -0.05 -0.04 1.46 1.41 1wh4A1 LYS 28 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 1wh4A1 LYS 28 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 1wh4A1 LYS 28 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 1wh4A1 LYS 28 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 1wh4A1 LEU 29 H -0.12 0.72 -0.12 -0.55 8.37 8.30 1wh4A1 LEU 29 HA -0.11 0.04 0.53 -0.75 4.35 4.06 1wh4A1 LEU 29 HB2 -0.02 0.13 0.12 -0.04 1.64 1.83 1wh4A1 LEU 29 HB3 0.02 -0.08 -0.09 -0.04 1.64 1.45 1wh4A1 LEU 29 HG 0.05 -0.02 -0.08 -0.04 1.64 1.55 1wh4A1 LEU 29 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 1wh4A1 LEU 29 HD23 0.01 0.03 -0.08 -0.04 0.89 0.81 1wh4A1 SER 30 H -0.09 0.67 -0.11 -0.55 8.46 8.39 1wh4A1 SER 30 HA -0.02 -0.16 0.39 -0.75 4.49 3.94 1wh4A1 SER 30 HB2 -0.07 0.18 0.20 -0.04 3.95 4.22 1wh4A1 SER 30 HB3 -0.06 -0.12 0.11 -0.04 3.93 3.82 1wh4A1 ASP 31 H -0.20 0.61 -0.27 -0.55 8.40 8.00 1wh4A1 ASP 31 HA -0.03 -0.02 0.36 -0.75 4.63 4.18 1wh4A1 ASP 31 HB2 -0.29 0.06 0.16 -0.04 2.71 2.60 1wh4A1 ASP 31 HB3 -0.80 0.14 0.10 -0.04 2.70 2.10 1wh4A1 PHE 32 H -0.14 0.37 -0.29 -0.55 8.34 7.72 1wh4A1 PHE 32 HA 0.01 0.10 0.51 -0.75 4.62 4.49 1wh4A1 PHE 32 HB2 0.02 0.04 0.05 -0.04 3.15 3.23 1wh4A1 PHE 32 HB3 0.01 -0.07 0.03 -0.04 3.06 3.00 1wh4A1 PHE 32 HD2 0.02 -0.02 -0.24 -0.04 7.28 6.99 1wh4A1 PHE 32 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 1wh4A1 PHE 32 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.23 1wh4A1 ILE 33 H 0.10 0.50 0.10 -0.55 8.25 8.39 1wh4A1 ILE 33 HA 0.10 0.14 0.68 -0.75 4.18 4.34 1wh4A1 ILE 33 HB 0.08 0.01 -0.08 -0.04 1.89 1.86 1wh4A1 ILE 33 HG12 0.12 0.07 -0.08 -0.04 1.49 1.57 1wh4A1 ILE 33 HG13 0.08 -0.05 -0.11 -0.04 1.21 1.10 1wh4A1 ILE 33 HG23 0.11 -0.05 -0.26 -0.04 0.93 0.69 1wh4A1 ILE 33 HD13 0.07 0.03 -0.12 -0.04 0.88 0.81 1wh4A1 ASP 34 H 0.09 0.44 0.06 -0.55 8.40 8.44 1wh4A1 ASP 34 HA 0.19 -0.14 0.61 -0.75 4.63 4.53 1wh4A1 ASP 34 HB2 0.00 -0.15 0.23 -0.04 2.71 2.76 1wh4A1 ASP 34 HB3 0.04 0.23 0.14 -0.04 2.70 3.08 1wh4A1 PRO 35 HA 0.09 0.09 0.62 -0.51 4.44 4.73 1wh4A1 PRO 35 HB2 0.05 -0.01 0.07 -0.04 2.28 2.35 1wh4A1 PRO 35 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 1wh4A1 PRO 35 HG2 0.09 0.15 -0.15 -0.04 2.03 2.07 1wh4A1 PRO 35 HG3 0.10 0.16 0.09 -0.04 2.03 2.34 1wh4A1 PRO 35 HD2 0.12 -0.12 -0.54 -0.04 3.68 3.09 1wh4A1 PRO 35 HD3 0.09 0.23 0.03 -0.04 3.65 3.95 1wh4A1 GLN 36 H 0.04 0.17 0.12 -0.55 8.47 8.25 1wh4A1 GLN 36 HA -0.01 0.04 0.31 -0.75 4.36 3.95 1wh4A1 GLN 36 HB2 -0.01 0.17 -0.26 -0.04 2.15 2.02 1wh4A1 GLN 36 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 1wh4A1 GLN 36 HG2 -0.02 0.01 0.04 -0.04 2.40 2.39 1wh4A1 GLN 36 HG3 0.01 -0.09 -0.06 -0.04 2.39 2.21 1wh4A1 GLN 36 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.89 1wh4A1 GLN 36 HE22 -0.03 0.00 0.01 -0.04 7.69 7.63 1wh4A1 GLU 37 H 0.04 0.12 -0.69 -0.55 8.60 7.52 1wh4A1 GLU 37 HA -0.25 0.01 0.23 -0.75 4.29 3.52 1wh4A1 GLU 37 HB2 -0.16 0.14 -0.07 -0.04 2.09 1.96 1wh4A1 GLU 37 HB3 -0.40 -0.08 0.21 -0.04 1.99 1.68 1wh4A1 GLU 37 HG2 -0.17 -0.04 0.06 -0.04 2.34 2.15 1wh4A1 GLU 37 HG3 -0.00 -0.00 -0.00 -0.04 2.34 2.30 1wh4A1 GLY 38 H -0.02 0.63 -0.21 -0.55 8.43 8.29 1wh4A1 GLY 38 HA2 -0.11 0.07 0.31 -0.51 4.01 3.77 1wh4A1 GLY 38 HA3 -0.00 0.13 0.37 -0.51 4.01 3.99 1wh4A1 TRP 39 H 0.14 0.52 -0.08 -0.55 7.97 8.00 1wh4A1 TRP 39 HA -0.13 0.05 0.36 -0.75 4.62 4.15 1wh4A1 TRP 39 HB2 -0.24 0.01 -0.17 -0.04 3.23 2.79 1wh4A1 TRP 39 HB3 -0.13 -0.03 -0.12 -0.04 3.23 2.91 1wh4A1 TRP 39 HD1 -0.05 0.32 0.14 -0.04 7.22 7.60 1wh4A1 TRP 39 HE1 -0.02 0.09 0.05 -0.04 10.20 10.29 1wh4A1 TRP 39 HE3 -0.19 -0.00 -0.33 -0.04 7.59 7.03 1wh4A1 TRP 39 HZ2 0.02 0.04 -0.02 -0.04 7.44 7.44 1wh4A1 TRP 39 HZ3 0.22 -0.01 -0.02 -0.04 7.13 7.28 1wh4A1 TRP 39 HH2 0.09 0.04 -0.04 -0.04 7.19 7.23 1wh4A1 LYS 40 H -1.66 0.18 -0.30 -0.55 8.42 6.09 1wh4A1 LYS 40 HA -0.63 -0.01 0.44 -0.75 4.32 3.37 1wh4A1 LYS 40 HB2 -0.93 0.17 0.16 -0.04 1.87 1.22 1wh4A1 LYS 40 HB3 -0.52 0.01 -0.03 -0.04 1.79 1.22 1wh4A1 LYS 40 HG2 -1.39 -0.05 0.02 -0.04 1.46 0.01 1wh4A1 LYS 40 HG3 -2.51 -0.03 0.03 -0.04 1.46 -1.10 1wh4A1 LYS 40 HD2 -0.36 0.06 0.01 -0.04 1.69 1.35 1wh4A1 LYS 40 HD3 -0.25 -0.04 -0.01 -0.04 1.68 1.34 1wh4A1 LYS 40 HE2 0.17 -0.03 -0.04 -0.04 2.99 3.05 1wh4A1 LYS 40 HE3 -0.07 0.00 -0.00 -0.04 2.99 2.88 1wh4A1 LYS 41 H -0.38 0.41 -0.32 -0.55 8.42 7.58 1wh4A1 LYS 41 HA -0.16 0.01 0.32 -0.75 4.32 3.73 1wh4A1 LYS 41 HB2 -0.17 0.12 0.17 -0.04 1.87 1.95 1wh4A1 LYS 41 HB3 -0.12 0.00 0.02 -0.04 1.79 1.65 1wh4A1 LYS 41 HG2 -0.13 -0.03 0.03 -0.04 1.46 1.29 1wh4A1 LYS 41 HG3 -0.21 -0.06 0.01 -0.04 1.46 1.16 1wh4A1 LYS 41 HD2 -0.15 0.01 -0.23 -0.04 1.69 1.28 1wh4A1 LYS 41 HD3 -0.12 0.07 0.02 -0.04 1.68 1.61 1wh4A1 LYS 41 HE2 -0.13 -0.10 0.01 -0.04 2.99 2.74 1wh4A1 LYS 41 HE3 -0.10 0.13 0.04 -0.04 2.99 3.01 1wh4A1 LEU 42 H -0.15 0.60 -0.04 -0.55 8.37 8.24 1wh4A1 LEU 42 HA -0.15 0.05 0.35 -0.75 4.35 3.85 1wh4A1 LEU 42 HB2 -0.09 0.09 0.08 -0.04 1.64 1.68 1wh4A1 LEU 42 HB3 -0.12 0.01 0.13 -0.04 1.64 1.62 1wh4A1 LEU 42 HG -0.09 -0.04 -0.08 -0.04 1.64 1.40 1wh4A1 LEU 42 HD13 -0.43 -0.02 -0.19 -0.04 0.93 0.25 1wh4A1 LEU 42 HD23 -0.27 -0.00 -0.08 -0.04 0.89 0.49 1wh4A1 ALA 43 H -0.13 0.67 -0.11 -0.55 8.40 8.28 1wh4A1 ALA 43 HA -0.06 -0.04 0.30 -0.75 4.34 3.78 1wh4A1 ALA 43 HB3 0.09 -0.01 0.08 -0.04 1.41 1.53 1wh4A1 VAL 44 H -0.06 0.60 -0.05 -0.55 8.24 8.18 1wh4A1 VAL 44 HA 0.04 0.06 0.40 -0.75 4.13 3.87 1wh4A1 VAL 44 HB -0.03 -0.00 0.14 -0.04 2.12 2.18 1wh4A1 VAL 44 HG13 -0.08 0.02 -0.01 -0.04 0.97 0.86 1wh4A1 VAL 44 HG23 0.00 -0.03 0.06 -0.04 0.95 0.94 1wh4A1 ALA 45 H -0.08 0.38 -0.40 -0.55 8.40 7.76 1wh4A1 ALA 45 HA -0.03 0.01 0.55 -0.75 4.34 4.12 1wh4A1 ALA 45 HB3 -0.07 -0.00 0.09 -0.04 1.41 1.39 1wh4A1 ILE 46 H -0.08 0.39 -0.37 -0.55 8.25 7.64 1wh4A1 ILE 46 HA -0.03 0.02 0.61 -0.75 4.18 4.03 1wh4A1 ILE 46 HB -0.06 0.13 0.22 -0.04 1.89 2.14 1wh4A1 ILE 46 HG12 -0.57 -0.06 -0.06 -0.04 1.49 0.75 1wh4A1 ILE 46 HG13 -0.44 0.13 -0.09 -0.04 1.21 0.77 1wh4A1 ILE 46 HG23 0.06 -0.04 -0.11 -0.04 0.93 0.80 1wh4A1 ILE 46 HD13 -1.55 -0.05 -0.18 -0.04 0.88 -0.94 1wh4A1 LYS 47 H 0.03 0.20 0.23 -0.55 8.42 8.32 1wh4A1 LYS 47 HA -0.02 0.08 0.82 -0.75 4.32 4.44 1wh4A1 LYS 47 HB2 0.02 -0.00 0.06 -0.04 1.87 1.91 1wh4A1 LYS 47 HB3 0.01 -0.08 -0.04 -0.04 1.79 1.64 1wh4A1 LYS 47 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 1wh4A1 LYS 47 HG3 -0.00 -0.03 -0.19 -0.04 1.46 1.19 1wh4A1 LYS 47 HD2 -0.00 -0.01 -0.10 -0.04 1.69 1.54 1wh4A1 LYS 47 HD3 -0.01 -0.05 -0.66 -0.04 1.68 0.92 1wh4A1 LYS 47 HE2 0.00 0.31 0.08 -0.04 2.99 3.35 1wh4A1 LYS 47 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 1wh4A1 LYS 48 H -0.01 0.60 0.10 -0.55 8.42 8.55 1wh4A1 LYS 48 HA 0.03 0.19 0.68 -0.75 4.32 4.47 1wh4A1 LYS 48 HB2 -0.00 -0.23 0.12 -0.04 1.87 1.71 1wh4A1 LYS 48 HB3 0.01 -0.01 0.14 -0.04 1.79 1.88 1wh4A1 LYS 48 HG2 -0.03 0.07 -0.01 -0.04 1.46 1.45 1wh4A1 LYS 48 HG3 -0.04 0.12 -0.11 -0.04 1.46 1.38 1wh4A1 LYS 48 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.55 1wh4A1 LYS 48 HD3 -0.01 0.01 0.03 -0.04 1.68 1.68 1wh4A1 LYS 48 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.93 1wh4A1 LYS 48 HE3 -0.05 0.04 -0.08 -0.04 2.99 2.86 1wh4A1 PRO 49 HA 0.03 0.14 0.31 -0.51 4.44 4.41 1wh4A1 PRO 49 HB2 0.02 -0.04 0.09 -0.04 2.28 2.31 1wh4A1 PRO 49 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1wh4A1 PRO 49 HG2 0.02 0.05 0.11 -0.04 2.03 2.17 1wh4A1 PRO 49 HG3 0.03 0.10 0.10 -0.04 2.03 2.23 1wh4A1 PRO 49 HD2 0.02 0.03 0.22 -0.04 3.68 3.90 1wh4A1 PRO 49 HD3 0.03 0.20 0.24 -0.04 3.65 4.09 1wh4A1 SER 50 H 0.01 0.08 -0.11 -0.55 8.46 7.90 1wh4A1 SER 50 HA 0.01 0.10 0.39 -0.75 4.49 4.24 1wh4A1 SER 50 HB2 0.01 -0.13 0.01 -0.04 3.95 3.79 1wh4A1 SER 50 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 1wh4A1 GLY 51 H 0.01 0.21 -0.53 -0.55 8.43 7.57 1wh4A1 GLY 51 HA2 0.01 0.12 0.25 -0.51 4.01 3.88 1wh4A1 GLY 51 HA3 0.01 0.15 0.73 -0.51 4.01 4.39 1wh4A1 ASP 52 H 0.00 -0.02 -0.08 -0.55 8.40 7.74 1wh4A1 ASP 52 HA -0.00 0.07 0.35 -0.75 4.63 4.29 1wh4A1 ASP 52 HB2 -0.01 -0.00 -0.10 -0.04 2.71 2.55 1wh4A1 ASP 52 HB3 -0.00 0.07 -0.01 -0.04 2.70 2.71 1wh4A1 ASP 53 H -0.00 0.08 0.14 -0.55 8.40 8.07 1wh4A1 ASP 53 HA -0.02 0.22 0.44 -0.75 4.63 4.51 1wh4A1 ASP 53 HB2 0.02 -0.11 0.12 -0.04 2.71 2.71 1wh4A1 ASP 53 HB3 0.02 0.05 -0.08 -0.04 2.70 2.64 1wh4A1 ARG 54 H -0.12 0.42 0.28 -0.55 8.46 8.49 1wh4A1 ARG 54 HA -0.25 -0.03 0.38 -0.75 4.34 3.69 1wh4A1 ARG 54 HB2 -0.66 0.19 0.08 -0.04 1.90 1.47 1wh4A1 ARG 54 HB3 -1.40 -0.08 -0.04 -0.04 1.80 0.24 1wh4A1 ARG 54 HG2 -0.18 -0.08 -0.07 -0.04 1.67 1.30 1wh4A1 ARG 54 HG3 -0.12 0.05 -0.39 -0.04 1.67 1.17 1wh4A1 ARG 54 HD2 0.11 0.04 -0.15 -0.04 3.22 3.17 1wh4A1 ARG 54 HD3 -0.09 -0.06 -0.07 -0.04 3.22 2.96 1wh4A1 TYR 55 H -0.06 0.34 -0.19 -0.55 8.29 7.82 1wh4A1 TYR 55 HA 0.23 0.09 0.76 -0.75 4.56 4.89 1wh4A1 TYR 55 HB2 0.13 0.06 0.02 -0.04 3.06 3.23 1wh4A1 TYR 55 HB3 0.22 -0.07 -0.06 -0.04 2.98 3.03 1wh4A1 TYR 55 HD2 -0.06 0.12 -0.03 -0.04 7.15 7.14 1wh4A1 TYR 55 HE2 -0.08 0.01 -0.07 -0.04 6.85 6.67 1wh4A1 ASN 56 H 0.32 0.19 0.07 -0.55 8.53 8.56 1wh4A1 ASN 56 HA 0.12 0.23 0.71 -0.75 4.76 5.07 1wh4A1 ASN 56 HB2 0.13 0.09 0.10 -0.04 2.88 3.16 1wh4A1 ASN 56 HB3 0.08 -0.16 0.09 -0.04 2.79 2.77 1wh4A1 ASN 56 HD21 0.07 0.01 -0.23 -0.04 7.03 6.84 1wh4A1 ASN 56 HD22 0.04 0.04 0.00 -0.04 7.74 7.78 1wh4A1 GLN 57 H 0.08 0.24 0.15 -0.55 8.47 8.40 1wh4A1 GLN 57 HA 0.11 0.08 0.24 -0.75 4.36 4.04 1wh4A1 GLN 57 HB2 0.06 0.01 0.14 -0.04 2.15 2.31 1wh4A1 GLN 57 HB3 0.07 0.04 0.05 -0.04 2.02 2.14 1wh4A1 GLN 57 HG2 0.04 0.01 0.12 -0.04 2.40 2.52 1wh4A1 GLN 57 HG3 0.03 0.06 0.06 -0.04 2.39 2.50 1wh4A1 GLN 57 HE21 0.02 0.04 0.00 -0.04 6.97 6.99 1wh4A1 GLN 57 HE22 -0.00 0.04 -0.00 -0.04 7.69 7.68 1wh4A1 PHE 58 H 0.14 0.10 -0.23 -0.55 8.34 7.80 1wh4A1 PHE 58 HA -0.09 0.08 0.39 -0.75 4.62 4.25 1wh4A1 PHE 58 HB2 -0.14 0.00 0.08 -0.04 3.15 3.05 1wh4A1 PHE 58 HB3 -0.40 0.00 0.02 -0.04 3.06 2.64 1wh4A1 PHE 58 HD2 -0.28 -0.00 0.01 -0.04 7.28 6.97 1wh4A1 PHE 58 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.31 1wh4A1 PHE 58 HZ -0.03 0.02 -0.01 -0.04 7.32 7.25 1wh4A1 HIS 59 H 0.01 0.47 -0.20 -0.55 8.41 8.14 1wh4A1 HIS 59 HA -0.26 0.10 0.61 -0.75 4.63 4.34 1wh4A1 HIS 59 HB2 0.11 0.10 0.02 -0.04 3.26 3.45 1wh4A1 HIS 59 HB3 -0.18 -0.01 0.03 -0.04 3.20 3.01 1wh4A1 HIS 59 HD2 -0.26 0.01 -0.05 -0.04 6.97 6.62 1wh4A1 HIS 59 HE1 0.18 0.06 0.04 -0.04 7.75 7.98 1wh4A1 ILE 60 H 0.16 0.29 -0.19 -0.55 8.25 7.96 1wh4A1 ILE 60 HA 0.49 0.04 0.45 -0.75 4.18 4.41 1wh4A1 ILE 60 HB 0.16 0.05 0.14 -0.04 1.89 2.21 1wh4A1 ILE 60 HG12 0.23 0.11 -0.35 -0.04 1.49 1.44 1wh4A1 ILE 60 HG13 0.11 -0.01 -0.15 -0.04 1.21 1.12 1wh4A1 ILE 60 HG23 0.22 -0.00 -0.08 -0.04 0.93 1.03 1wh4A1 ILE 60 HD13 0.24 0.01 -0.05 -0.04 0.88 1.05 1wh4A1 ARG 61 H 0.09 0.61 -0.11 -0.55 8.46 8.49 1wh4A1 ARG 61 HA 0.10 0.01 0.36 -0.75 4.34 4.06 1wh4A1 ARG 61 HB2 0.00 0.16 0.06 -0.04 1.90 2.08 1wh4A1 ARG 61 HB3 0.02 -0.00 -0.04 -0.04 1.80 1.74 1wh4A1 ARG 61 HG2 0.08 0.06 0.03 -0.04 1.67 1.80 1wh4A1 ARG 61 HG3 0.06 -0.00 0.00 -0.04 1.67 1.69 1wh4A1 ARG 61 HD2 0.05 0.00 0.02 -0.04 3.22 3.25 1wh4A1 ARG 61 HD3 0.09 -0.03 -0.02 -0.04 3.22 3.22 1wh4A1 ARG 62 H -0.08 0.19 -0.53 -0.55 8.46 7.48 1wh4A1 ARG 62 HA -0.10 0.04 0.46 -0.75 4.34 3.98 1wh4A1 ARG 62 HB2 -0.22 0.03 0.18 -0.04 1.90 1.85 1wh4A1 ARG 62 HB3 -0.42 0.07 0.10 -0.04 1.80 1.50 1wh4A1 ARG 62 HG2 -0.21 -0.01 -0.00 -0.04 1.67 1.40 1wh4A1 ARG 62 HG3 -0.14 -0.02 0.06 -0.04 1.67 1.52 1wh4A1 ARG 62 HD2 -0.20 0.00 0.02 -0.04 3.22 3.00 1wh4A1 ARG 62 HD3 -0.21 0.01 0.03 -0.04 3.22 3.01 1wh4A1 PHE 63 H -0.14 0.47 -0.05 -0.55 8.34 8.07 1wh4A1 PHE 63 HA -0.23 0.01 0.43 -0.75 4.62 4.08 1wh4A1 PHE 63 HB2 -0.02 0.13 0.16 -0.04 3.15 3.38 1wh4A1 PHE 63 HB3 -0.82 -0.10 0.05 -0.04 3.06 2.15 1wh4A1 PHE 63 HD2 0.05 -0.03 -0.04 -0.04 7.28 7.22 1wh4A1 PHE 63 HE2 -0.17 0.00 -0.18 -0.04 7.38 6.99 1wh4A1 PHE 63 HZ -0.26 0.03 -0.06 -0.04 7.32 6.99 1wh4A1 GLU 64 H 0.12 0.70 -0.12 -0.55 8.60 8.76 1wh4A1 GLU 64 HA -0.04 -0.04 0.44 -0.75 4.29 3.90 1wh4A1 GLU 64 HB2 0.11 0.13 0.13 -0.04 2.09 2.43 1wh4A1 GLU 64 HB3 0.11 -0.03 0.01 -0.04 1.99 2.05 1wh4A1 GLU 64 HG2 0.54 -0.05 0.01 -0.04 2.34 2.79 1wh4A1 GLU 64 HG3 0.47 0.13 -0.11 -0.04 2.34 2.79 1wh4A1 ALA 65 H -0.02 0.52 -0.28 -0.55 8.40 8.07 1wh4A1 ALA 65 HA -0.02 0.00 0.30 -0.75 4.34 3.87 1wh4A1 ALA 65 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1wh4A1 LEU 66 H -0.08 0.32 -0.45 -0.55 8.37 7.61 1wh4A1 LEU 66 HA -0.07 -0.03 0.47 -0.75 4.35 3.96 1wh4A1 LEU 66 HB2 -0.20 0.09 0.08 -0.04 1.64 1.57 1wh4A1 LEU 66 HB3 -0.12 -0.09 -0.22 -0.04 1.64 1.17 1wh4A1 LEU 66 HG -0.04 0.18 0.10 -0.04 1.64 1.83 1wh4A1 LEU 66 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.88 1wh4A1 LEU 66 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1wh4A1 LEU 67 H -0.20 0.34 0.06 -0.55 8.37 8.02 1wh4A1 LEU 67 HA -0.11 0.10 0.34 -0.75 4.35 3.92 1wh4A1 LEU 67 HB2 -0.09 -0.02 0.14 -0.04 1.64 1.63 1wh4A1 LEU 67 HB3 -0.32 -0.04 0.21 -0.04 1.64 1.45 1wh4A1 LEU 67 HG -0.00 0.18 0.14 -0.04 1.64 1.92 1wh4A1 LEU 67 HD13 0.06 -0.00 -0.20 -0.04 0.93 0.76 1wh4A1 LEU 67 HD23 0.20 -0.02 0.03 -0.04 0.89 1.06 1wh4A1 GLN 68 H -0.04 0.62 -0.23 -0.55 8.47 8.27 1wh4A1 GLN 68 HA 0.00 0.00 0.39 -0.75 4.36 3.99 1wh4A1 GLN 68 HB2 -0.01 0.09 0.05 -0.04 2.15 2.24 1wh4A1 GLN 68 HB3 0.00 -0.06 0.07 -0.04 2.02 1.99 1wh4A1 GLN 68 HG2 0.03 0.04 0.00 -0.04 2.40 2.43 1wh4A1 GLN 68 HG3 0.03 -0.08 -0.10 -0.04 2.39 2.19 1wh4A1 GLN 68 HE21 0.06 -0.03 -0.04 -0.04 6.97 6.92 1wh4A1 GLN 68 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 1wh4A1 THR 69 H -0.04 0.34 -0.44 -0.55 8.28 7.59 1wh4A1 THR 69 HA -0.02 0.12 0.88 -0.75 4.39 4.62 1wh4A1 THR 69 HB -0.03 -0.09 0.08 -0.04 4.32 4.24 1wh4A1 THR 69 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.02 1wh4A1 GLY 70 H -0.05 0.54 0.26 -0.55 8.43 8.64 1wh4A1 GLY 70 HA2 -0.04 0.03 0.23 -0.51 4.01 3.73 1wh4A1 GLY 70 HA3 -0.03 0.12 0.77 -0.51 4.01 4.35 1wh4A1 LYS 71 H -0.06 0.26 0.14 -0.55 8.42 8.20 1wh4A1 LYS 71 HA -0.07 0.08 0.77 -0.75 4.32 4.34 1wh4A1 LYS 71 HB2 -0.07 0.01 0.13 -0.04 1.87 1.90 1wh4A1 LYS 71 HB3 -0.08 0.00 -0.08 -0.04 1.79 1.59 1wh4A1 LYS 71 HG2 -0.06 0.03 -0.04 -0.04 1.46 1.35 1wh4A1 LYS 71 HG3 -0.06 0.02 -0.00 -0.04 1.46 1.38 1wh4A1 LYS 71 HD2 -0.08 -0.04 0.07 -0.04 1.69 1.60 1wh4A1 LYS 71 HD3 -0.07 0.02 -0.00 -0.04 1.68 1.59 1wh4A1 LYS 71 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.86 1wh4A1 LYS 71 HE3 -0.09 -0.04 -0.01 -0.04 2.99 2.81 1wh4A1 SER 72 H -0.10 0.13 0.11 -0.55 8.46 8.06 1wh4A1 SER 72 HA -0.16 0.24 0.54 -0.75 4.49 4.35 1wh4A1 SER 72 HB2 -0.09 0.16 0.13 -0.04 3.95 4.11 1wh4A1 SER 72 HB3 -0.11 -0.20 0.12 -0.04 3.93 3.69 1wh4A1 PRO 73 HA -0.40 0.11 0.58 -0.51 4.44 4.22 1wh4A1 PRO 73 HB2 -1.80 -0.01 -0.03 -0.04 2.28 0.40 1wh4A1 PRO 73 HB3 -1.05 0.24 0.10 -0.04 2.02 1.26 1wh4A1 PRO 73 HG2 -1.26 -0.01 0.09 -0.04 2.03 0.81 1wh4A1 PRO 73 HG3 -1.28 0.11 0.10 -0.04 2.03 0.91 1wh4A1 PRO 73 HD2 -0.32 0.07 0.30 -0.04 3.68 3.69 1wh4A1 PRO 73 HD3 -0.38 0.30 0.27 -0.04 3.65 3.80 1wh4A1 THR 74 H -0.26 0.17 -0.15 -0.55 8.28 7.49 1wh4A1 THR 74 HA -0.05 0.10 0.31 -0.75 4.39 3.99 1wh4A1 THR 74 HB -0.06 -0.05 0.04 -0.04 4.32 4.21 1wh4A1 THR 74 HG23 0.02 0.03 -0.35 -0.04 1.22 0.88 1wh4A1 CYS 75 H -0.11 0.08 -0.26 -0.55 8.50 7.67 1wh4A1 CYS 75 HA -0.00 0.09 0.28 -0.75 4.58 4.19 1wh4A1 CYS 75 HB2 -0.06 0.03 0.03 -0.04 2.97 2.93 1wh4A1 CYS 75 HB3 -0.09 0.06 0.10 -0.04 2.97 2.99 1wh4A1 GLU 76 H -0.10 0.34 -0.17 -0.55 8.60 8.13 1wh4A1 GLU 76 HA 0.09 0.04 0.32 -0.75 4.29 3.98 1wh4A1 GLU 76 HB2 -0.02 0.06 0.12 -0.04 2.09 2.21 1wh4A1 GLU 76 HB3 0.26 0.02 -0.06 -0.04 1.99 2.18 1wh4A1 GLU 76 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.23 1wh4A1 GLU 76 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1wh4A1 LEU 77 H -0.36 0.53 -0.25 -0.55 8.37 7.74 1wh4A1 LEU 77 HA -0.27 0.00 0.40 -0.75 4.35 3.73 1wh4A1 LEU 77 HB2 -1.40 -0.02 0.07 -0.04 1.64 0.25 1wh4A1 LEU 77 HB3 -0.37 0.12 0.15 -0.04 1.64 1.50 1wh4A1 LEU 77 HG -0.17 0.00 -0.34 -0.04 1.64 1.10 1wh4A1 LEU 77 HD13 -0.38 -0.01 -0.03 -0.04 0.93 0.46 1wh4A1 LEU 77 HD23 -0.14 -0.03 -0.04 -0.04 0.89 0.63 1wh4A1 LEU 78 H 0.01 0.69 -0.11 -0.55 8.37 8.41 1wh4A1 LEU 78 HA 0.42 0.01 0.25 -0.75 4.35 4.27 1wh4A1 LEU 78 HB2 0.12 0.10 0.08 -0.04 1.64 1.89 1wh4A1 LEU 78 HB3 0.18 -0.04 -0.13 -0.04 1.64 1.61 1wh4A1 LEU 78 HG 0.09 0.12 -0.01 -0.04 1.64 1.80 1wh4A1 LEU 78 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 1wh4A1 LEU 78 HD23 0.32 -0.01 -0.09 -0.04 0.89 1.07 1wh4A1 PHE 79 H 0.24 0.62 -0.23 -0.55 8.34 8.42 1wh4A1 PHE 79 HA 0.04 -0.00 0.37 -0.75 4.62 4.27 1wh4A1 PHE 79 HB2 0.01 0.02 0.04 -0.04 3.15 3.19 1wh4A1 PHE 79 HB3 0.03 0.07 0.13 -0.04 3.06 3.25 1wh4A1 PHE 79 HD2 0.02 0.03 -0.05 -0.04 7.28 7.24 1wh4A1 PHE 79 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 1wh4A1 PHE 79 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1wh4A1 ASP 80 H 0.26 0.67 -0.05 -0.55 8.40 8.73 1wh4A1 ASP 80 HA -0.00 0.01 0.39 -0.75 4.63 4.28 1wh4A1 ASP 80 HB2 0.23 0.04 0.13 -0.04 2.71 3.07 1wh4A1 ASP 80 HB3 0.20 0.06 0.17 -0.04 2.70 3.09 1wh4A1 TRP 81 H 0.30 0.71 -0.08 -0.55 7.97 8.35 1wh4A1 TRP 81 HA 0.17 0.01 0.26 -0.75 4.62 4.30 1wh4A1 TRP 81 HB2 0.04 0.07 0.07 -0.04 3.23 3.37 1wh4A1 TRP 81 HB3 0.04 0.08 0.07 -0.04 3.23 3.39 1wh4A1 TRP 81 HD1 0.26 -0.01 -0.00 -0.04 7.22 7.42 1wh4A1 TRP 81 HE1 0.11 0.06 -0.08 -0.04 10.20 10.25 1wh4A1 TRP 81 HE3 0.04 0.02 -0.09 -0.04 7.59 7.52 1wh4A1 TRP 81 HZ2 0.07 0.02 -0.12 -0.04 7.44 7.37 1wh4A1 TRP 81 HZ3 0.05 -0.03 -0.10 -0.04 7.13 7.01 1wh4A1 TRP 81 HH2 0.06 -0.04 -0.32 -0.04 7.19 6.84 1wh4A1 GLY 82 H 0.01 0.39 -0.58 -0.55 8.43 7.70 1wh4A1 GLY 82 HA2 -0.29 -0.11 0.55 -0.51 4.01 3.65 1wh4A1 GLY 82 HA3 -0.19 0.06 0.36 -0.51 4.01 3.73 1wh4A1 THR 83 H -0.13 0.55 -0.11 -0.55 8.28 8.03 1wh4A1 THR 83 HA -0.17 0.02 0.44 -0.75 4.39 3.93 1wh4A1 THR 83 HB -0.16 0.01 0.17 -0.04 4.32 4.30 1wh4A1 THR 83 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1wh4A1 THR 84 H 0.01 0.23 -0.33 -0.55 8.28 7.64 1wh4A1 THR 84 HA 0.03 0.02 0.47 -0.75 4.39 4.16 1wh4A1 THR 84 HB 0.30 0.03 0.14 -0.04 4.32 4.75 1wh4A1 THR 84 HG23 0.23 -0.01 -0.16 -0.04 1.22 1.24 1wh4A1 ASN 85 H -0.18 0.24 -0.34 -0.55 8.53 7.70 1wh4A1 ASN 85 HA -0.25 0.05 0.37 -0.75 4.76 4.18 1wh4A1 ASN 85 HB2 -0.06 0.11 0.50 -0.04 2.88 3.38 1wh4A1 ASN 85 HB3 -0.09 -0.11 0.16 -0.04 2.79 2.71 1wh4A1 ASN 85 HD21 -0.07 0.38 -0.32 -0.04 7.03 6.98 1wh4A1 ASN 85 HD22 -0.10 -0.08 -0.04 -0.04 7.74 7.48 1wh4A1 CYS 86 H -0.35 0.23 0.27 -0.55 8.50 8.10 1wh4A1 CYS 86 HA -0.15 0.16 0.58 -0.75 4.58 4.41 1wh4A1 CYS 86 HB2 -1.79 0.02 -0.05 -0.04 2.97 1.10 1wh4A1 CYS 86 HB3 -0.59 -0.08 0.10 -0.04 2.97 2.36 1wh4A1 THR 87 H -0.18 0.14 0.18 -0.55 8.28 7.87 1wh4A1 THR 87 HA -0.12 0.14 0.91 -0.75 4.39 4.56 1wh4A1 THR 87 HB -0.09 0.08 -0.06 -0.04 4.32 4.20 1wh4A1 THR 87 HG23 -0.08 0.01 -0.41 -0.04 1.22 0.71 1wh4A1 VAL 88 H -0.07 0.77 0.18 -0.55 8.24 8.58 1wh4A1 VAL 88 HA 0.03 0.05 0.38 -0.75 4.13 3.83 1wh4A1 VAL 88 HB -0.02 0.02 0.06 -0.04 2.12 2.13 1wh4A1 VAL 88 HG13 0.02 -0.00 -0.37 -0.04 0.97 0.58 1wh4A1 VAL 88 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.90 1wh4A1 GLY 89 H -0.00 0.55 -0.02 -0.55 8.43 8.41 1wh4A1 GLY 89 HA2 0.05 0.08 0.48 -0.51 4.01 4.11 1wh4A1 GLY 89 HA3 0.03 0.12 0.36 -0.51 4.01 4.01 1wh4A1 ASP 90 H 0.04 0.05 -0.20 -0.55 8.40 7.75 1wh4A1 ASP 90 HA 0.15 0.09 0.40 -0.75 4.63 4.51 1wh4A1 ASP 90 HB2 0.03 -0.21 0.22 -0.04 2.71 2.72 1wh4A1 ASP 90 HB3 0.13 0.13 0.11 -0.04 2.70 3.03 1wh4A1 LEU 91 H 0.21 0.48 -0.25 -0.55 8.37 8.26 1wh4A1 LEU 91 HA 0.50 0.03 0.35 -0.75 4.35 4.48 1wh4A1 LEU 91 HB2 0.49 -0.02 0.01 -0.04 1.64 2.07 1wh4A1 LEU 91 HB3 0.20 0.12 0.17 -0.04 1.64 2.09 1wh4A1 LEU 91 HG 0.18 0.04 -0.27 -0.04 1.64 1.56 1wh4A1 LEU 91 HD13 0.24 -0.02 -0.09 -0.04 0.93 1.02 1wh4A1 LEU 91 HD23 0.21 -0.02 -0.08 -0.04 0.89 0.96 1wh4A1 VAL 92 H 0.13 0.67 0.03 -0.55 8.24 8.53 1wh4A1 VAL 92 HA 0.11 -0.03 0.40 -0.75 4.13 3.86 1wh4A1 VAL 92 HB 0.08 0.05 0.22 -0.04 2.12 2.44 1wh4A1 VAL 92 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 1wh4A1 VAL 92 HG23 0.08 0.02 0.06 -0.04 0.95 1.07 1wh4A1 ASP 93 H 0.11 0.60 -0.28 -0.55 8.40 8.28 1wh4A1 ASP 93 HA 0.08 0.03 0.29 -0.75 4.63 4.28 1wh4A1 ASP 93 HB2 0.11 0.17 0.20 -0.04 2.71 3.15 1wh4A1 ASP 93 HB3 0.09 0.03 0.04 -0.04 2.70 2.82 1wh4A1 LEU 94 H 0.12 0.49 -0.09 -0.55 8.37 8.35 1wh4A1 LEU 94 HA 0.04 0.03 0.43 -0.75 4.35 4.10 1wh4A1 LEU 94 HB2 0.04 0.09 0.11 -0.04 1.64 1.83 1wh4A1 LEU 94 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.51 1wh4A1 LEU 94 HG 0.11 0.02 0.09 -0.04 1.64 1.82 1wh4A1 LEU 94 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 1wh4A1 LEU 94 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 1wh4A1 LEU 95 H 0.08 0.63 -0.16 -0.55 8.37 8.37 1wh4A1 LEU 95 HA 0.00 -0.01 0.41 -0.75 4.35 4.00 1wh4A1 LEU 95 HB2 0.09 0.10 0.12 -0.04 1.64 1.91 1wh4A1 LEU 95 HB3 0.06 0.09 -0.00 -0.04 1.64 1.75 1wh4A1 LEU 95 HG 0.09 0.17 -0.12 -0.04 1.64 1.74 1wh4A1 LEU 95 HD13 0.11 -0.05 -0.29 -0.04 0.93 0.66 1wh4A1 LEU 95 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1wh4A1 VAL 96 H 0.11 0.69 -0.15 -0.55 8.24 8.33 1wh4A1 VAL 96 HA 0.36 -0.08 0.42 -0.75 4.13 4.08 1wh4A1 VAL 96 HB 0.12 0.20 0.17 -0.04 2.12 2.57 1wh4A1 VAL 96 HG13 0.16 -0.02 -0.01 -0.04 0.97 1.06 1wh4A1 VAL 96 HG23 0.16 0.05 0.03 -0.04 0.95 1.15 1wh4A1 GLN 97 H 0.07 0.46 -0.12 -0.55 8.47 8.34 1wh4A1 GLN 97 HA 0.06 -0.02 0.26 -0.75 4.36 3.91 1wh4A1 GLN 97 HB2 0.03 -0.07 0.13 -0.04 2.15 2.20 1wh4A1 GLN 97 HB3 0.04 0.08 0.19 -0.04 2.02 2.29 1wh4A1 GLN 97 HG2 -0.00 0.11 0.09 -0.04 2.40 2.55 1wh4A1 GLN 97 HG3 -0.01 -0.03 -0.26 -0.04 2.39 2.05 1wh4A1 GLN 97 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1wh4A1 GLN 97 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.68 1wh4A1 ILE 98 H -0.02 0.40 -0.44 -0.55 8.25 7.64 1wh4A1 ILE 98 HA -0.06 0.12 0.71 -0.75 4.18 4.20 1wh4A1 ILE 98 HB -0.10 -0.07 0.13 -0.04 1.89 1.81 1wh4A1 ILE 98 HG12 -0.05 0.22 0.11 -0.04 1.49 1.72 1wh4A1 ILE 98 HG13 -0.11 -0.07 -0.09 -0.04 1.21 0.90 1wh4A1 ILE 98 HG23 -0.07 0.03 -0.19 -0.04 0.93 0.66 1wh4A1 ILE 98 HD13 -0.08 -0.04 -0.07 -0.04 0.88 0.65 1wh4A1 GLU 99 H -0.13 0.60 -0.22 -0.55 8.60 8.30 1wh4A1 GLU 99 HA -0.90 0.04 0.33 -0.75 4.29 3.01 1wh4A1 GLU 99 HB2 -0.15 0.02 -0.26 -0.04 2.09 1.66 1wh4A1 GLU 99 HB3 -0.27 0.06 0.28 -0.04 1.99 2.02 1wh4A1 GLU 99 HG2 -0.12 -0.03 0.08 -0.04 2.34 2.24 1wh4A1 GLU 99 HG3 -0.43 -0.08 0.17 -0.04 2.34 1.96 1wh4A1 LEU 100 H -0.31 0.66 -0.08 -0.55 8.37 8.10 1wh4A1 LEU 100 HA -0.26 0.10 0.62 -0.75 4.35 4.06 1wh4A1 LEU 100 HB2 -0.09 0.10 0.12 -0.04 1.64 1.73 1wh4A1 LEU 100 HB3 -0.03 -0.13 0.13 -0.04 1.64 1.57 1wh4A1 LEU 100 HG -0.04 -0.05 -0.00 -0.04 1.64 1.50 1wh4A1 LEU 100 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1wh4A1 LEU 100 HD23 -0.13 0.03 -0.17 -0.04 0.89 0.58 1wh4A1 PHE 101 H -0.69 0.52 -0.30 -0.55 8.34 7.32 1wh4A1 PHE 101 HA 0.01 0.06 0.14 -0.75 4.62 4.07 1wh4A1 PHE 101 HB2 -0.02 0.02 0.02 -0.04 3.15 3.13 1wh4A1 PHE 101 HB3 -0.01 0.03 -0.00 -0.04 3.06 3.05 1wh4A1 PHE 101 HD2 -0.01 -0.02 -0.06 -0.04 7.28 7.16 1wh4A1 PHE 101 HE2 -0.01 0.08 0.06 -0.04 7.38 7.48 1wh4A1 PHE 101 HZ -0.01 0.03 0.04 -0.04 7.32 7.34 1wh4A1 ALA 102 H -0.02 0.12 -0.18 -0.55 8.40 7.77 1wh4A1 ALA 102 HA -0.03 0.08 0.34 -0.75 4.34 3.99 1wh4A1 ALA 102 HB3 -0.30 0.02 0.03 -0.04 1.41 1.11 1wh4A1 PRO 103 HA 0.35 0.05 0.32 -0.51 4.44 4.65 1wh4A1 PRO 103 HB2 0.16 0.01 -0.08 -0.04 2.28 2.33 1wh4A1 PRO 103 HB3 0.36 0.02 0.03 -0.04 2.02 2.39 1wh4A1 PRO 103 HG2 0.09 0.17 -0.01 -0.04 2.03 2.24 1wh4A1 PRO 103 HG3 0.16 0.05 -0.09 -0.04 2.03 2.11 1wh4A1 PRO 103 HD2 0.01 0.02 -0.24 -0.04 3.68 3.42 1wh4A1 PRO 103 HD3 0.05 0.12 0.01 -0.04 3.65 3.79 1wh4A1 ALA 104 H 0.11 0.40 -0.38 -0.55 8.40 7.98 1wh4A1 ALA 104 HA 0.11 -0.05 0.40 -0.75 4.34 4.04 1wh4A1 ALA 104 HB3 0.14 0.04 0.00 -0.04 1.41 1.55 1wh4A1 THR 105 H 0.10 0.68 -0.15 -0.55 8.28 8.36 1wh4A1 THR 105 HA 0.06 0.05 -0.02 -0.75 4.39 3.73 1wh4A1 THR 105 HB 0.06 0.09 0.11 -0.04 4.32 4.54 1wh4A1 THR 105 HG23 0.03 0.00 0.04 -0.04 1.22 1.26 1wh4A1 LEU 106 H 0.12 0.42 -0.26 -0.55 8.37 8.10 1wh4A1 LEU 106 HA 0.10 0.02 0.33 -0.75 4.35 4.04 1wh4A1 LEU 106 HB2 0.28 0.01 0.02 -0.04 1.64 1.91 1wh4A1 LEU 106 HB3 0.20 0.10 0.10 -0.04 1.64 1.99 1wh4A1 LEU 106 HG 0.09 -0.01 -0.31 -0.04 1.64 1.36 1wh4A1 LEU 106 HD13 0.11 -0.01 0.01 -0.04 0.93 1.00 1wh4A1 LEU 106 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.77 1wh4A1 LEU 107 H 0.09 0.40 -0.36 -0.55 8.37 7.96 1wh4A1 LEU 107 HA 0.05 -0.07 0.51 -0.75 4.35 4.09 1wh4A1 LEU 107 HB2 0.08 0.20 0.14 -0.04 1.64 2.01 1wh4A1 LEU 107 HB3 0.06 -0.13 -0.08 -0.04 1.64 1.44 1wh4A1 LEU 107 HG 0.09 0.08 0.01 -0.04 1.64 1.78 1wh4A1 LEU 107 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 1wh4A1 LEU 107 HD23 0.05 -0.04 -0.03 -0.04 0.89 0.82 1wh4A1 LEU 108 H 0.06 0.67 -0.10 -0.55 8.37 8.45 1wh4A1 LEU 108 HA 0.03 0.16 0.76 -0.75 4.35 4.55 1wh4A1 LEU 108 HB2 0.04 -0.05 -0.36 -0.04 1.64 1.23 1wh4A1 LEU 108 HB3 0.04 -0.04 0.12 -0.04 1.64 1.72 1wh4A1 LEU 108 HG 0.02 0.11 0.03 -0.04 1.64 1.75 1wh4A1 LEU 108 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1wh4A1 LEU 108 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.81 1wh4A1 PRO 109 HA 0.03 0.06 0.33 -0.51 4.44 4.35 1wh4A1 PRO 109 HB2 0.02 -0.02 0.08 -0.04 2.28 2.32 1wh4A1 PRO 109 HB3 0.03 0.12 0.13 -0.04 2.02 2.26 1wh4A1 PRO 109 HG2 0.02 -0.04 0.00 -0.04 2.03 1.97 1wh4A1 PRO 109 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1wh4A1 PRO 109 HD2 0.02 0.01 0.17 -0.04 3.68 3.84 1wh4A1 PRO 109 HD3 0.03 0.33 0.00 -0.04 3.65 3.98 1wh4A1 ASP 110 H 0.02 0.00 -0.62 -0.55 8.40 7.25 1wh4A1 ASP 110 HA 0.00 0.19 0.63 -0.75 4.63 4.70 1wh4A1 ASP 110 HB2 0.01 -0.02 -0.01 -0.04 2.71 2.65 1wh4A1 ASP 110 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.61 1wh4A1 ALA 111 H 0.02 0.25 -0.13 -0.55 8.40 8.00 1wh4A1 ALA 111 HA 0.01 0.05 0.19 -0.75 4.34 3.83 1wh4A1 ALA 111 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1wh4A1 VAL 112 H 0.01 0.25 -0.65 -0.55 8.24 7.30 1wh4A1 VAL 112 HA -0.00 0.15 0.81 -0.75 4.13 4.33 1wh4A1 VAL 112 HB 0.07 -0.03 -0.16 -0.04 2.12 1.96 1wh4A1 VAL 112 HG13 0.03 0.04 -0.10 -0.04 0.97 0.89 1wh4A1 VAL 112 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.84 1wh4A1 PRO 113 HA -0.06 0.13 0.12 -0.51 4.44 4.12 1wh4A1 PRO 113 HB2 -0.09 -0.00 -0.01 -0.04 2.28 2.13 1wh4A1 PRO 113 HB3 -0.06 0.03 0.03 -0.04 2.02 1.98 1wh4A1 PRO 113 HG2 -0.23 -0.01 0.06 -0.04 2.03 1.80 1wh4A1 PRO 113 HG3 -0.09 0.05 0.05 -0.04 2.03 1.99 1wh4A1 PRO 113 HD2 -0.17 0.06 0.18 -0.04 3.68 3.71 1wh4A1 PRO 113 HD3 -0.05 0.20 0.13 -0.04 3.65 3.89 1wh4A1 GLN 114 H -0.28 0.05 -0.21 -0.55 8.47 7.48 1wh4A1 GLN 114 HA -0.14 -0.03 0.40 -0.75 4.36 3.84 1wh4A1 GLN 114 HB2 -0.32 -0.02 0.02 -0.04 2.15 1.80 1wh4A1 GLN 114 HB3 -0.14 0.04 -0.13 -0.04 2.02 1.76 1wh4A1 GLN 114 HG2 -0.46 -0.04 0.00 -0.04 2.40 1.86 1wh4A1 GLN 114 HG3 -0.62 -0.00 -0.01 -0.04 2.39 1.72 1wh4A1 GLN 114 HE21 -0.14 -0.01 -0.07 -0.04 6.97 6.70 1wh4A1 GLN 114 HE22 -0.08 -0.00 -0.02 -0.04 7.69 7.55 1wh4A1 THR 115 H -0.06 0.09 0.20 -0.55 8.28 7.96 1wh4A1 THR 115 HA -0.03 0.13 0.54 -0.75 4.39 4.28 1wh4A1 THR 115 HB -0.03 -0.06 0.24 -0.04 4.32 4.43 1wh4A1 THR 115 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17 1wh4A1 VAL 116 H -0.02 0.53 0.18 -0.55 8.24 8.38 1wh4A1 VAL 116 HA -0.01 0.01 0.35 -0.75 4.13 3.73 1wh4A1 VAL 116 HB -0.01 0.10 -0.01 -0.04 2.12 2.16 1wh4A1 VAL 116 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 1wh4A1 VAL 116 HG23 0.00 -0.02 -0.10 -0.04 0.95 0.79 1wh4A1 LYS 117 H -0.00 0.35 0.19 -0.55 8.42 8.41 1wh4A1 LYS 117 HA 0.01 0.12 0.49 -0.75 4.32 4.19 1wh4A1 LYS 117 HB2 0.01 -0.01 0.06 -0.04 1.87 1.90 1wh4A1 LYS 117 HB3 0.01 0.17 -0.04 -0.04 1.79 1.88 1wh4A1 LYS 117 HG2 0.00 -0.02 -0.25 -0.04 1.46 1.15 1wh4A1 LYS 117 HG3 0.01 0.01 -0.12 -0.04 1.46 1.32 1wh4A1 LYS 117 HD2 -0.00 0.10 -0.24 -0.04 1.69 1.50 1wh4A1 LYS 117 HD3 -0.00 -0.08 -0.11 -0.04 1.68 1.44 1wh4A1 LYS 117 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1wh4A1 LYS 117 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.89 1wh4A1 SER 118 H 0.02 0.32 0.14 -0.55 8.46 8.39 1wh4A1 SER 118 HA 0.01 0.08 0.58 -0.75 4.49 4.40 1wh4A1 SER 118 HB2 0.00 0.02 -0.29 -0.04 3.95 3.64 1wh4A1 SER 118 HB3 0.01 -0.01 -0.13 -0.04 3.93 3.76 1wh4A1 LEU 119 H 0.01 0.11 0.11 -0.55 8.37 8.06 1wh4A1 LEU 119 HA 0.02 0.17 0.79 -0.75 4.35 4.57 1wh4A1 LEU 119 HB2 0.01 0.15 0.05 -0.04 1.64 1.81 1wh4A1 LEU 119 HB3 0.01 -0.02 0.08 -0.04 1.64 1.68 1wh4A1 LEU 119 HG 0.01 -0.04 0.09 -0.04 1.64 1.65 1wh4A1 LEU 119 HD13 0.01 -0.03 -0.35 -0.04 0.93 0.52 1wh4A1 LEU 119 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1wh4A1 PRO 120 HA 0.02 0.12 0.70 -0.51 4.44 4.78 1wh4A1 PRO 120 HB2 0.03 0.09 0.01 -0.04 2.28 2.36 1wh4A1 PRO 120 HB3 0.04 -0.00 0.09 -0.04 2.02 2.11 1wh4A1 PRO 120 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 1wh4A1 PRO 120 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 1wh4A1 PRO 120 HD2 0.02 0.05 0.29 -0.04 3.68 4.00 1wh4A1 PRO 120 HD3 0.03 0.24 0.16 -0.04 3.65 4.04 1wh4A1 PRO 121 HA 0.01 0.01 0.28 -0.51 4.44 4.23 1wh4A1 PRO 121 HB2 0.01 0.05 0.02 -0.04 2.28 2.33 1wh4A1 PRO 121 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1wh4A1 PRO 121 HG2 0.01 0.01 -0.03 -0.04 2.03 1.99 1wh4A1 PRO 121 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1wh4A1 PRO 121 HD2 0.02 0.06 0.18 -0.04 3.68 3.91 1wh4A1 PRO 121 HD3 0.02 0.19 0.16 -0.04 3.65 3.98 1wh4A1 SER 122 H 0.01 0.16 0.16 -0.55 8.46 8.25 1wh4A1 SER 122 HA 0.01 0.15 0.62 -0.75 4.49 4.52 1wh4A1 SER 122 HB2 0.01 0.02 -0.06 -0.04 3.95 3.88 1wh4A1 SER 122 HB3 0.01 0.03 -0.04 -0.04 3.93 3.88 1wh4A1 GLY 123 H 0.01 0.17 -0.01 -0.55 8.43 8.05 1wh4A1 GLY 123 HA2 0.00 0.10 0.36 -0.51 4.01 3.97 1wh4A1 GLY 123 HA3 0.01 0.04 0.42 -0.51 4.01 3.97 1wh4A1 PRO 124 HA 0.00 0.16 0.77 -0.51 4.44 4.87 1wh4A1 PRO 124 HB2 0.00 0.03 0.16 -0.04 2.28 2.43 1wh4A1 PRO 124 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1wh4A1 PRO 124 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1wh4A1 PRO 124 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1wh4A1 PRO 124 HD2 0.00 0.13 0.04 -0.04 3.68 3.81 1wh4A1 PRO 124 HD3 0.00 0.05 0.05 -0.04 3.65 3.71 1wh4A1 SER 125 H 0.00 0.35 -0.27 -0.55 8.46 8.00 1wh4A1 SER 125 HA 0.00 0.09 0.73 -0.75 4.49 4.55 1wh4A1 SER 125 HB2 0.00 0.07 0.08 -0.04 3.95 4.06 1wh4A1 SER 125 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 1wh4A1 SER 126 H 0.00 0.19 0.16 -0.55 8.46 8.27 1wh4A1 SER 126 HA 0.00 0.16 0.59 -0.75 4.49 4.48 1wh4A1 SER 126 HB2 0.00 -0.12 0.12 -0.04 3.95 3.91 1wh4A1 SER 126 HB3 0.00 0.11 -0.08 -0.04 3.93 3.92 1wh4A1 GLY 127 H 0.00 0.10 0.03 -0.55 8.43 8.02 1wh4A1 GLY 127 HA2 0.00 0.09 0.20 -0.51 4.01 3.79 1wh4A1 GLY 127 HA3 0.00 0.14 0.24 -0.51 4.01 3.88