============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 12 0.900 -16.058 13.515 -3.064 -99.200 -91.000 TRP 27 1.040 -3.116 -11.795 4.311 -99.200 -91.000 TRP6 27 1.020 -4.404 -10.530 5.829 -99.200 -91.000 PHE 29 1.000 3.201 -7.665 8.690 -99.200 -91.000 TRP 39 1.040 6.479 -2.183 11.092 -99.200 -91.000 TRP6 39 1.020 6.778 -1.569 8.834 -99.200 -91.000 TRP 43 1.040 -6.097 -9.450 0.753 -99.200 -91.000 TRP6 43 1.020 -4.350 -10.953 0.251 -99.200 -91.000 PHE 44 1.000 -0.774 -3.351 2.122 -99.200 -91.000 PHE 52 1.000 -7.777 -0.014 -5.040 -99.200 -91.000 TYR 53 0.840 -5.839 0.157 3.968 -99.200 -91.000 TYR 54 0.840 -10.397 -4.512 -0.270 -99.200 -91.000 PHE 71 1.000 2.948 7.997 -3.247 -99.200 -91.000 HIS 86 0.900 14.085 -9.838 4.284 -99.200 -91.000 PHE 88 1.000 7.254 -2.926 -0.258 -99.200 -91.000 HIS 92 0.900 4.037 12.574 -6.324 -99.200 -91.000 TYR 98 0.840 1.142 6.499 2.337 -99.200 -91.000 PHE 99 1.000 9.417 4.282 5.106 -99.200 -91.000 PHE 100 1.000 3.040 0.444 1.460 -99.200 -91.000 TRP 111 1.040 3.950 -7.580 -2.469 -99.200 -91.000 TRP6 111 1.020 1.827 -6.879 -3.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yryA4 GLY 1 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.64 2yryA4 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2yryA4 SER 2 H -0.00 0.20 0.15 -0.55 8.46 8.26 2yryA4 SER 2 HA 0.00 0.13 0.59 -0.75 4.49 4.46 2yryA4 SER 2 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.74 2yryA4 SER 2 HB3 0.00 0.00 0.02 -0.04 3.93 3.92 2yryA4 SER 3 H 0.00 0.22 0.17 -0.55 8.46 8.30 2yryA4 SER 3 HA 0.00 0.18 0.96 -0.75 4.49 4.88 2yryA4 SER 3 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2yryA4 SER 3 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.87 2yryA4 GLY 4 H 0.00 0.18 0.03 -0.55 8.43 8.10 2yryA4 GLY 4 HA2 0.00 0.20 0.81 -0.51 4.01 4.51 2yryA4 GLY 4 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 2yryA4 SER 5 H 0.00 0.21 -0.12 -0.55 8.46 8.01 2yryA4 SER 5 HA 0.00 0.11 0.64 -0.75 4.49 4.49 2yryA4 SER 5 HB2 0.00 0.01 -0.00 -0.04 3.95 3.92 2yryA4 SER 5 HB3 0.00 0.12 -0.09 -0.04 3.93 3.92 2yryA4 SER 6 H 0.00 0.30 0.15 -0.55 8.46 8.36 2yryA4 SER 6 HA 0.00 0.10 0.64 -0.75 4.49 4.48 2yryA4 SER 6 HB2 0.00 0.04 -0.23 -0.04 3.95 3.73 2yryA4 SER 6 HB3 0.00 0.02 -0.05 -0.04 3.93 3.87 2yryA4 GLY 7 H 0.00 0.12 -0.00 -0.55 8.43 8.00 2yryA4 GLY 7 HA2 0.00 0.16 0.68 -0.51 4.01 4.34 2yryA4 GLY 7 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 2yryA4 GLY 8 H 0.00 0.23 0.18 -0.55 8.43 8.30 2yryA4 GLY 8 HA2 0.01 0.07 0.43 -0.51 4.01 4.00 2yryA4 GLY 8 HA3 0.01 0.10 0.37 -0.51 4.01 3.97 2yryA4 LYS 9 H 0.01 0.27 0.14 -0.55 8.42 8.29 2yryA4 LYS 9 HA 0.01 0.07 0.58 -0.75 4.32 4.22 2yryA4 LYS 9 HB2 0.01 0.05 0.01 -0.04 1.87 1.91 2yryA4 LYS 9 HB3 0.01 0.11 -0.07 -0.04 1.79 1.79 2yryA4 LYS 9 HG2 0.01 -0.10 -0.16 -0.04 1.46 1.18 2yryA4 LYS 9 HG3 0.02 0.02 -0.10 -0.04 1.46 1.36 2yryA4 LYS 9 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 2yryA4 LYS 9 HD3 0.02 0.03 -0.05 -0.04 1.68 1.63 2yryA4 LYS 9 HE2 0.01 0.01 -0.10 -0.04 2.99 2.86 2yryA4 LYS 9 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.88 2yryA4 ARG 10 H 0.00 0.13 0.11 -0.55 8.46 8.15 2yryA4 ARG 10 HA 0.01 0.02 0.42 -0.75 4.34 4.04 2yryA4 ARG 10 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.95 2yryA4 ARG 10 HB3 -0.01 0.09 -0.07 -0.04 1.80 1.77 2yryA4 ARG 10 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 2yryA4 ARG 10 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.66 2yryA4 ARG 10 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 2yryA4 ARG 10 HD3 -0.04 -0.00 0.00 -0.04 3.22 3.14 2yryA4 SER 11 H 0.03 0.11 0.21 -0.55 8.46 8.26 2yryA4 SER 11 HA 0.05 0.03 0.42 -0.75 4.49 4.23 2yryA4 SER 11 HB2 0.03 0.02 0.17 -0.04 3.95 4.13 2yryA4 SER 11 HB3 0.04 -0.00 0.19 -0.04 3.93 4.12 2yryA4 HIS 12 H 0.10 0.13 0.27 -0.55 8.41 8.36 2yryA4 HIS 12 HA 0.00 0.21 0.93 -0.75 4.63 5.01 2yryA4 HIS 12 HB2 0.00 0.04 -0.09 -0.04 3.26 3.18 2yryA4 HIS 12 HB3 -0.00 -0.07 0.13 -0.04 3.20 3.22 2yryA4 HIS 12 HD2 0.00 0.05 0.08 -0.04 6.97 7.05 2yryA4 HIS 12 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 2yryA4 SER 13 H 0.05 0.10 0.19 -0.55 8.46 8.24 2yryA4 SER 13 HA -0.12 0.21 0.93 -0.75 4.49 4.75 2yryA4 SER 13 HB2 -0.03 -0.03 0.11 -0.04 3.95 3.96 2yryA4 SER 13 HB3 -0.07 0.04 -0.06 -0.04 3.93 3.79 2yryA4 MET 14 H -0.06 0.21 0.10 -0.55 8.47 8.18 2yryA4 MET 14 HA -0.01 0.16 0.91 -0.75 4.52 4.82 2yryA4 MET 14 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 2yryA4 MET 14 HB3 0.07 0.03 -0.08 -0.04 2.03 2.01 2yryA4 MET 14 HG2 0.01 -0.04 -0.35 -0.04 2.63 2.21 2yryA4 MET 14 HG3 0.02 0.02 -0.11 -0.04 2.56 2.46 2yryA4 MET 14 HE3 0.08 0.00 -0.08 -0.04 2.10 2.06 2yryA4 LYS 15 H -0.07 0.24 0.12 -0.55 8.42 8.16 2yryA4 LYS 15 HA -0.29 0.18 0.85 -0.75 4.32 4.30 2yryA4 LYS 15 HB2 -0.14 0.02 -0.01 -0.04 1.87 1.70 2yryA4 LYS 15 HB3 -0.11 0.00 -0.20 -0.04 1.79 1.45 2yryA4 LYS 15 HG2 -0.06 0.01 -0.08 -0.04 1.46 1.29 2yryA4 LYS 15 HG3 -0.08 -0.02 -0.29 -0.04 1.46 1.03 2yryA4 LYS 15 HD2 -0.04 -0.02 -0.13 -0.04 1.69 1.45 2yryA4 LYS 15 HD3 -0.07 0.06 -0.18 -0.04 1.68 1.45 2yryA4 LYS 15 HE2 -0.06 -0.00 -0.09 -0.04 2.99 2.80 2yryA4 LYS 15 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2yryA4 ARG 16 H -0.40 0.15 0.04 -0.55 8.46 7.69 2yryA4 ARG 16 HA -0.24 0.15 0.79 -0.75 4.34 4.29 2yryA4 ARG 16 HB2 -1.69 -0.02 -0.09 -0.04 1.90 0.06 2yryA4 ARG 16 HB3 -0.31 -0.02 0.04 -0.04 1.80 1.46 2yryA4 ARG 16 HG2 0.01 0.22 -0.32 -0.04 1.67 1.55 2yryA4 ARG 16 HG3 0.30 -0.02 -0.13 -0.04 1.67 1.78 2yryA4 ARG 16 HD2 0.36 -0.05 -0.16 -0.04 3.22 3.32 2yryA4 ARG 16 HD3 0.08 -0.04 -0.15 -0.04 3.22 3.07 2yryA4 ASN 17 H -0.03 0.15 0.08 -0.55 8.53 8.18 2yryA4 ASN 17 HA -0.04 0.11 0.41 -0.75 4.76 4.49 2yryA4 ASN 17 HB2 0.01 -0.00 0.10 -0.04 2.88 2.95 2yryA4 ASN 17 HB3 -0.00 -0.10 0.02 -0.04 2.79 2.67 2yryA4 ASN 17 HD21 -0.00 0.01 0.06 -0.04 7.03 7.06 2yryA4 ASN 17 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2yryA4 PRO 18 HA -0.01 0.16 0.39 -0.51 4.44 4.47 2yryA4 PRO 18 HB2 -0.01 0.05 -0.04 -0.04 2.28 2.23 2yryA4 PRO 18 HB3 -0.02 0.07 0.10 -0.04 2.02 2.12 2yryA4 PRO 18 HG2 -0.01 -0.05 0.11 -0.04 2.03 2.04 2yryA4 PRO 18 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2yryA4 PRO 18 HD2 -0.02 0.02 0.22 -0.04 3.68 3.87 2yryA4 PRO 18 HD3 -0.03 0.22 0.21 -0.04 3.65 4.00 2yryA4 ASN 19 H -0.00 0.05 -0.07 -0.55 8.53 7.96 2yryA4 ASN 19 HA 0.00 0.08 0.33 -0.75 4.76 4.42 2yryA4 ASN 19 HB2 0.00 -0.07 0.03 -0.04 2.88 2.80 2yryA4 ASN 19 HB3 0.00 0.04 -0.04 -0.04 2.79 2.75 2yryA4 ASN 19 HD21 -0.00 -0.04 0.03 -0.04 7.03 6.98 2yryA4 ASN 19 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 2yryA4 ALA 20 H 0.01 -0.09 -0.46 -0.55 8.40 7.32 2yryA4 ALA 20 HA 0.02 0.03 0.32 -0.75 4.34 3.95 2yryA4 ALA 20 HB3 0.04 -0.04 -0.03 -0.04 1.41 1.34 2yryA4 PRO 21 HA 0.02 0.08 0.46 -0.51 4.44 4.49 2yryA4 PRO 21 HB2 0.01 0.05 -0.06 -0.04 2.28 2.23 2yryA4 PRO 21 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2yryA4 PRO 21 HG2 0.01 -0.05 0.12 -0.04 2.03 2.07 2yryA4 PRO 21 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 2yryA4 PRO 21 HD2 0.02 -0.02 0.22 -0.04 3.68 3.85 2yryA4 PRO 21 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 2yryA4 VAL 22 H 0.03 0.14 0.15 -0.55 8.24 8.01 2yryA4 VAL 22 HA 0.05 0.04 0.46 -0.75 4.13 3.92 2yryA4 VAL 22 HB 0.07 0.06 0.04 -0.04 2.12 2.25 2yryA4 VAL 22 HG13 0.04 -0.01 0.06 -0.04 0.97 1.02 2yryA4 VAL 22 HG23 0.06 -0.03 -0.28 -0.04 0.95 0.66 2yryA4 THR 23 H 0.01 0.42 0.47 -0.55 8.28 8.63 2yryA4 THR 23 HA -0.03 0.04 0.42 -0.75 4.39 4.06 2yryA4 THR 23 HB -0.02 -0.11 0.18 -0.04 4.32 4.33 2yryA4 THR 23 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.09 2yryA4 LYS 24 H -0.04 0.24 0.19 -0.55 8.42 8.26 2yryA4 LYS 24 HA -0.21 0.20 0.71 -0.75 4.32 4.27 2yryA4 LYS 24 HB2 -0.34 0.03 -0.23 -0.04 1.87 1.30 2yryA4 LYS 24 HB3 -0.72 -0.08 -0.07 -0.04 1.79 0.88 2yryA4 LYS 24 HG2 -0.75 -0.02 0.03 -0.04 1.46 0.67 2yryA4 LYS 24 HG3 -0.51 0.07 0.02 -0.04 1.46 1.00 2yryA4 LYS 24 HD2 -0.95 0.06 -0.15 -0.04 1.69 0.62 2yryA4 LYS 24 HD3 -2.99 -0.07 -0.16 -0.04 1.68 -1.58 2yryA4 LYS 24 HE2 -0.86 0.02 -0.11 -0.04 2.99 2.00 2yryA4 LYS 24 HE3 -2.55 -0.05 -0.16 -0.04 2.99 0.20 2yryA4 ALA 25 H -0.19 0.26 0.14 -0.55 8.40 8.06 2yryA4 ALA 25 HA -0.12 0.24 0.99 -0.75 4.34 4.69 2yryA4 ALA 25 HB3 0.25 0.01 0.01 -0.04 1.41 1.64 2yryA4 GLY 26 H -0.61 0.56 0.22 -0.55 8.43 8.06 2yryA4 GLY 26 HA2 0.49 0.02 0.47 -0.51 4.01 4.48 2yryA4 GLY 26 HA3 0.51 0.06 0.30 -0.51 4.01 4.38 2yryA4 TRP 27 H 0.82 0.14 0.14 -0.55 7.97 8.52 2yryA4 TRP 27 HA 0.31 0.06 0.64 -0.75 4.62 4.87 2yryA4 TRP 27 HB2 0.28 -0.04 0.21 -0.04 3.23 3.64 2yryA4 TRP 27 HB3 0.12 0.06 -0.00 -0.04 3.23 3.36 2yryA4 TRP 27 HD1 0.41 0.00 0.05 -0.04 7.22 7.63 2yryA4 TRP 27 HE1 -0.39 0.01 0.00 -0.04 10.20 9.78 2yryA4 TRP 27 HE3 0.08 0.08 -0.38 -0.04 7.59 7.33 2yryA4 TRP 27 HZ2 -0.09 -0.17 0.05 -0.04 7.44 7.19 2yryA4 TRP 27 HZ3 0.13 0.19 -0.16 -0.04 7.13 7.25 2yryA4 TRP 27 HH2 0.11 0.14 0.08 -0.04 7.19 7.48 2yryA4 LEU 28 H -0.23 0.32 0.43 -0.55 8.37 8.35 2yryA4 LEU 28 HA 0.05 0.14 0.94 -0.75 4.35 4.72 2yryA4 LEU 28 HB2 -1.78 0.01 0.05 -0.04 1.64 -0.11 2yryA4 LEU 28 HB3 -0.62 0.00 0.14 -0.04 1.64 1.12 2yryA4 LEU 28 HG -0.37 -0.02 -0.38 -0.04 1.64 0.83 2yryA4 LEU 28 HD13 -1.72 -0.01 -0.12 -0.04 0.93 -0.95 2yryA4 LEU 28 HD23 -0.07 0.04 -0.03 -0.04 0.89 0.79 2yryA4 PHE 29 H 0.16 0.35 0.22 -0.55 8.34 8.51 2yryA4 PHE 29 HA 0.14 0.24 0.84 -0.75 4.62 5.08 2yryA4 PHE 29 HB2 0.13 -0.08 0.01 -0.04 3.15 3.16 2yryA4 PHE 29 HB3 0.52 -0.01 -0.22 -0.04 3.06 3.31 2yryA4 PHE 29 HD2 0.13 0.01 -0.27 -0.04 7.28 7.11 2yryA4 PHE 29 HE2 0.09 0.02 -0.06 -0.04 7.38 7.39 2yryA4 PHE 29 HZ 0.05 0.02 -0.05 -0.04 7.32 7.30 2yryA4 LYS 30 H 0.26 0.36 0.06 -0.55 8.42 8.54 2yryA4 LYS 30 HA 0.15 0.23 1.01 -0.75 4.32 4.96 2yryA4 LYS 30 HB2 0.39 -0.02 -0.06 -0.04 1.87 2.15 2yryA4 LYS 30 HB3 0.05 -0.01 0.08 -0.04 1.79 1.86 2yryA4 LYS 30 HG2 -0.04 0.14 -0.12 -0.04 1.46 1.40 2yryA4 LYS 30 HG3 0.04 0.06 0.09 -0.04 1.46 1.61 2yryA4 LYS 30 HD2 0.13 -0.02 -0.06 -0.04 1.69 1.70 2yryA4 LYS 30 HD3 -0.29 -0.03 -0.06 -0.04 1.68 1.26 2yryA4 LYS 30 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.96 2yryA4 LYS 30 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2yryA4 GLN 31 H -0.37 0.20 0.07 -0.55 8.47 7.82 2yryA4 GLN 31 HA -0.99 0.37 0.47 -0.75 4.36 3.45 2yryA4 GLN 31 HB2 -1.19 -0.06 0.00 -0.04 2.15 0.85 2yryA4 GLN 31 HB3 -0.55 -0.01 -0.09 -0.04 2.02 1.34 2yryA4 GLN 31 HG2 -0.83 -0.13 -0.08 -0.04 2.40 1.31 2yryA4 GLN 31 HG3 -1.72 0.07 -0.09 -0.04 2.39 0.61 2yryA4 GLN 31 HE21 -0.57 -0.02 -0.10 -0.04 6.97 6.24 2yryA4 GLN 31 HE22 -0.71 -0.01 -0.11 -0.04 7.69 6.82 2yryA4 ALA 32 H -0.42 0.21 0.05 -0.55 8.40 7.70 2yryA4 ALA 32 HA -0.14 0.16 0.45 -0.75 4.34 4.05 2yryA4 ALA 32 HB3 -0.13 -0.05 0.09 -0.04 1.41 1.27 2yryA4 SER 33 H -0.21 0.06 0.15 -0.55 8.46 7.91 2yryA4 SER 33 HA -0.18 0.22 0.37 -0.75 4.49 4.14 2yryA4 SER 33 HB2 -0.10 0.24 -0.26 -0.04 3.95 3.78 2yryA4 SER 33 HB3 -0.10 -0.14 -0.03 -0.04 3.93 3.62 2yryA4 SER 34 H -0.12 0.22 0.13 -0.55 8.46 8.15 2yryA4 SER 34 HA -0.13 0.11 0.34 -0.75 4.49 4.06 2yryA4 SER 34 HB2 -0.07 0.08 0.06 -0.04 3.95 3.98 2yryA4 SER 34 HB3 -0.09 0.02 0.13 -0.04 3.93 3.96 2yryA4 GLY 35 H -0.08 -0.01 -0.31 -0.55 8.43 7.48 2yryA4 GLY 35 HA2 -0.05 0.09 0.30 -0.51 4.01 3.84 2yryA4 GLY 35 HA3 -0.06 -0.05 0.31 -0.51 4.01 3.69 2yryA4 VAL 36 H -0.08 -0.01 0.01 -0.55 8.24 7.62 2yryA4 VAL 36 HA -0.05 0.31 0.87 -0.75 4.13 4.51 2yryA4 VAL 36 HB -0.02 0.05 0.13 -0.04 2.12 2.23 2yryA4 VAL 36 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 2yryA4 VAL 36 HG23 -0.05 -0.05 -0.05 -0.04 0.95 0.75 2yryA4 LYS 37 H -0.14 0.21 -0.26 -0.55 8.42 7.68 2yryA4 LYS 37 HA -0.32 -0.07 0.36 -0.75 4.32 3.53 2yryA4 LYS 37 HB2 -0.29 -0.07 0.11 -0.04 1.87 1.57 2yryA4 LYS 37 HB3 -0.20 0.07 -0.03 -0.04 1.79 1.58 2yryA4 LYS 37 HG2 -0.07 0.04 -0.89 -0.04 1.46 0.50 2yryA4 LYS 37 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 2yryA4 LYS 37 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2yryA4 LYS 37 HD3 -0.10 -0.06 -0.04 -0.04 1.68 1.44 2yryA4 LYS 37 HE2 -0.09 0.16 -0.10 -0.04 2.99 2.91 2yryA4 LYS 37 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.84 2yryA4 GLN 38 H -0.20 -0.15 -0.25 -0.55 8.47 7.32 2yryA4 GLN 38 HA -0.01 0.23 0.47 -0.75 4.36 4.30 2yryA4 GLN 38 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 2yryA4 GLN 38 HB3 -0.05 -0.00 0.01 -0.04 2.02 1.94 2yryA4 GLN 38 HG2 -0.12 -0.17 -0.06 -0.04 2.40 2.02 2yryA4 GLN 38 HG3 -0.02 0.01 -0.31 -0.04 2.39 2.03 2yryA4 GLN 38 HE21 0.02 0.03 -0.03 -0.04 6.97 6.96 2yryA4 GLN 38 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 2yryA4 TRP 39 H 0.21 0.20 0.04 -0.55 7.97 7.86 2yryA4 TRP 39 HA 0.09 0.21 0.56 -0.75 4.62 4.73 2yryA4 TRP 39 HB2 0.08 0.01 0.05 -0.04 3.23 3.33 2yryA4 TRP 39 HB3 0.26 -0.05 -0.14 -0.04 3.23 3.25 2yryA4 TRP 39 HD1 -0.03 -0.02 -0.16 -0.04 7.22 6.96 2yryA4 TRP 39 HE1 -0.08 0.03 -0.05 -0.04 10.20 10.05 2yryA4 TRP 39 HE3 0.13 -0.09 -0.46 -0.04 7.59 7.13 2yryA4 TRP 39 HZ2 -0.12 -0.01 -0.12 -0.04 7.44 7.15 2yryA4 TRP 39 HZ3 -0.03 -0.03 -0.16 -0.04 7.13 6.87 2yryA4 TRP 39 HH2 -0.02 -0.04 -0.21 -0.04 7.19 6.87 2yryA4 ASN 40 H 0.17 0.45 0.04 -0.55 8.53 8.64 2yryA4 ASN 40 HA 0.19 0.12 0.81 -0.75 4.76 5.12 2yryA4 ASN 40 HB2 0.08 0.03 0.15 -0.04 2.88 3.10 2yryA4 ASN 40 HB3 0.11 0.07 0.01 -0.04 2.79 2.94 2yryA4 ASN 40 HD21 0.00 0.14 -0.02 -0.04 7.03 7.11 2yryA4 ASN 40 HD22 -0.01 -0.07 -0.07 -0.04 7.74 7.56 2yryA4 LYS 41 H 0.14 0.18 0.15 -0.55 8.42 8.33 2yryA4 LYS 41 HA -0.66 0.10 0.45 -0.75 4.32 3.46 2yryA4 LYS 41 HB2 -0.25 -0.01 0.10 -0.04 1.87 1.67 2yryA4 LYS 41 HB3 -0.04 -0.01 0.12 -0.04 1.79 1.82 2yryA4 LYS 41 HG2 0.03 0.06 -0.16 -0.04 1.46 1.36 2yryA4 LYS 41 HG3 -1.28 -0.02 -0.11 -0.04 1.46 0.01 2yryA4 LYS 41 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.57 2yryA4 LYS 41 HD3 -0.32 -0.01 -0.08 -0.04 1.68 1.23 2yryA4 LYS 41 HE2 -0.11 -0.03 -0.05 -0.04 2.99 2.76 2yryA4 LYS 41 HE3 0.13 -0.00 -0.05 -0.04 2.99 3.02 2yryA4 ARG 42 H 0.04 0.62 0.40 -0.55 8.46 8.97 2yryA4 ARG 42 HA 0.52 0.15 0.74 -0.75 4.34 4.99 2yryA4 ARG 42 HB2 0.35 -0.04 -0.07 -0.04 1.90 2.11 2yryA4 ARG 42 HB3 0.30 0.04 -0.08 -0.04 1.80 2.02 2yryA4 ARG 42 HG2 0.19 0.05 -0.95 -0.04 1.67 0.92 2yryA4 ARG 42 HG3 0.15 -0.05 -0.16 -0.04 1.67 1.57 2yryA4 ARG 42 HD2 0.26 -0.09 -0.08 -0.04 3.22 3.26 2yryA4 ARG 42 HD3 0.31 0.08 0.13 -0.04 3.22 3.70 2yryA4 TRP 43 H -0.17 0.36 0.10 -0.55 7.97 7.71 2yryA4 TRP 43 HA -1.27 -0.04 0.52 -0.75 4.62 3.07 2yryA4 TRP 43 HB2 -1.80 -0.09 -0.10 -0.04 3.23 1.20 2yryA4 TRP 43 HB3 -0.41 0.12 -0.01 -0.04 3.23 2.89 2yryA4 TRP 43 HD1 -0.07 -0.01 -0.14 -0.04 7.22 6.96 2yryA4 TRP 43 HE1 -0.06 0.07 -0.09 -0.04 10.20 10.07 2yryA4 TRP 43 HE3 -2.32 -0.04 -0.09 -0.04 7.59 5.11 2yryA4 TRP 43 HZ2 0.02 0.05 -0.04 -0.04 7.44 7.42 2yryA4 TRP 43 HZ3 0.21 -0.17 -0.02 -0.04 7.13 7.10 2yryA4 TRP 43 HH2 0.11 0.07 -0.24 -0.04 7.19 7.09 2yryA4 PHE 44 H -0.61 0.22 0.26 -0.55 8.34 7.67 2yryA4 PHE 44 HA -0.37 0.17 0.90 -0.75 4.62 4.56 2yryA4 PHE 44 HB2 -0.50 0.26 0.27 -0.04 3.15 3.13 2yryA4 PHE 44 HB3 -0.60 -0.03 -0.05 -0.04 3.06 2.34 2yryA4 PHE 44 HD2 -0.50 -0.03 -0.42 -0.04 7.28 6.29 2yryA4 PHE 44 HE2 -0.50 0.01 -0.17 -0.04 7.38 6.68 2yryA4 PHE 44 HZ 0.11 0.00 -0.19 -0.04 7.32 7.21 2yryA4 VAL 45 H -0.29 0.31 0.21 -0.55 8.24 7.92 2yryA4 VAL 45 HA -0.10 0.18 0.92 -0.75 4.13 4.37 2yryA4 VAL 45 HB 0.14 0.06 0.09 -0.04 2.12 2.37 2yryA4 VAL 45 HG13 0.11 -0.00 -0.19 -0.04 0.97 0.85 2yryA4 VAL 45 HG23 -0.27 -0.04 -0.34 -0.04 0.95 0.26 2yryA4 LEU 46 H 0.08 0.74 0.31 -0.55 8.37 8.95 2yryA4 LEU 46 HA -0.12 0.30 1.03 -0.75 4.35 4.81 2yryA4 LEU 46 HB2 0.27 -0.01 -0.01 -0.04 1.64 1.85 2yryA4 LEU 46 HB3 0.05 -0.22 0.25 -0.04 1.64 1.68 2yryA4 LEU 46 HG -0.03 -0.05 -0.23 -0.04 1.64 1.29 2yryA4 LEU 46 HD13 -0.09 0.07 -0.32 -0.04 0.93 0.55 2yryA4 LEU 46 HD23 0.06 0.02 -0.23 -0.04 0.89 0.70 2yryA4 VAL 47 H -0.15 0.77 0.28 -0.55 8.24 8.59 2yryA4 VAL 47 HA 0.05 0.08 0.88 -0.75 4.13 4.38 2yryA4 VAL 47 HB 0.39 -0.01 -0.08 -0.04 2.12 2.38 2yryA4 VAL 47 HG13 0.14 0.02 -0.22 -0.04 0.97 0.87 2yryA4 VAL 47 HG23 0.12 0.07 -0.33 -0.04 0.95 0.76 2yryA4 ASP 48 H 0.04 0.24 0.14 -0.55 8.40 8.27 2yryA4 ASP 48 HA 0.03 0.07 0.36 -0.75 4.63 4.33 2yryA4 ASP 48 HB2 0.10 -0.05 -0.14 -0.04 2.71 2.58 2yryA4 ASP 48 HB3 0.12 0.13 0.21 -0.04 2.70 3.12 2yryA4 ARG 49 H -0.02 0.07 -0.07 -0.55 8.46 7.90 2yryA4 ARG 49 HA -0.04 0.01 0.21 -0.75 4.34 3.77 2yryA4 ARG 49 HB2 -0.01 0.07 -0.21 -0.04 1.90 1.71 2yryA4 ARG 49 HB3 -0.02 0.10 0.23 -0.04 1.80 2.07 2yryA4 ARG 49 HG2 -0.01 -0.02 0.11 -0.04 1.67 1.71 2yryA4 ARG 49 HG3 -0.00 -0.13 -0.04 -0.04 1.67 1.46 2yryA4 ARG 49 HD2 0.00 -0.05 0.04 -0.04 3.22 3.17 2yryA4 ARG 49 HD3 0.00 0.36 0.12 -0.04 3.22 3.67 2yryA4 CYS 50 H -0.15 0.10 -0.94 -0.55 8.50 6.96 2yryA4 CYS 50 HA -0.29 -0.03 0.93 -0.75 4.58 4.43 2yryA4 CYS 50 HB2 -0.25 0.26 0.03 -0.04 2.97 2.98 2yryA4 CYS 50 HB3 -0.74 -0.06 -0.09 -0.04 2.97 2.04 2yryA4 LEU 51 H -0.52 0.43 0.22 -0.55 8.37 7.95 2yryA4 LEU 51 HA -0.48 0.18 0.95 -0.75 4.35 4.24 2yryA4 LEU 51 HB2 -0.37 -0.03 -0.00 -0.04 1.64 1.20 2yryA4 LEU 51 HB3 -0.44 0.02 0.10 -0.04 1.64 1.27 2yryA4 LEU 51 HG -0.36 -0.01 -0.11 -0.04 1.64 1.12 2yryA4 LEU 51 HD13 -0.56 -0.01 -0.14 -0.04 0.93 0.19 2yryA4 LEU 51 HD23 -0.80 0.01 -0.28 -0.04 0.89 -0.23 2yryA4 PHE 52 H -0.35 0.79 0.36 -0.55 8.34 8.59 2yryA4 PHE 52 HA -0.37 0.18 0.98 -0.75 4.62 4.66 2yryA4 PHE 52 HB2 -0.08 0.03 0.07 -0.04 3.15 3.13 2yryA4 PHE 52 HB3 -0.43 -0.05 -0.07 -0.04 3.06 2.46 2yryA4 PHE 52 HD2 -0.12 0.01 -0.10 -0.04 7.28 7.03 2yryA4 PHE 52 HE2 -0.07 0.02 -0.18 -0.04 7.38 7.10 2yryA4 PHE 52 HZ -0.06 0.06 -0.21 -0.04 7.32 7.08 2yryA4 TYR 53 H -0.45 0.34 0.18 -0.55 8.29 7.81 2yryA4 TYR 53 HA -0.40 0.35 1.11 -0.75 4.56 4.87 2yryA4 TYR 53 HB2 -0.32 0.05 -0.10 -0.04 3.06 2.65 2yryA4 TYR 53 HB3 -1.07 -0.04 -0.05 -0.04 2.98 1.78 2yryA4 TYR 53 HD2 -0.22 0.03 -0.11 -0.04 7.15 6.81 2yryA4 TYR 53 HE2 -0.09 -0.00 -0.05 -0.04 6.85 6.67 2yryA4 TYR 54 H 0.14 0.65 0.27 -0.55 8.29 8.79 2yryA4 TYR 54 HA -0.08 0.11 1.03 -0.75 4.56 4.86 2yryA4 TYR 54 HB2 0.22 0.14 0.09 -0.04 3.06 3.47 2yryA4 TYR 54 HB3 0.06 -0.20 0.14 -0.04 2.98 2.95 2yryA4 TYR 54 HD2 0.00 0.08 -0.24 -0.04 7.15 6.95 2yryA4 TYR 54 HE2 -0.04 -0.00 -0.39 -0.04 6.85 6.37 2yryA4 LYS 55 H 0.16 0.20 0.24 -0.55 8.42 8.46 2yryA4 LYS 55 HA 0.23 0.11 0.42 -0.75 4.32 4.32 2yryA4 LYS 55 HB2 0.15 0.05 0.13 -0.04 1.87 2.16 2yryA4 LYS 55 HB3 0.12 0.04 0.19 -0.04 1.79 2.10 2yryA4 LYS 55 HG2 0.15 -0.00 -0.17 -0.04 1.46 1.40 2yryA4 LYS 55 HG3 0.11 0.05 -0.01 -0.04 1.46 1.56 2yryA4 LYS 55 HD2 0.10 0.10 0.14 -0.04 1.69 1.99 2yryA4 LYS 55 HD3 0.15 -0.16 0.16 -0.04 1.68 1.79 2yryA4 LYS 55 HE2 0.07 -0.08 0.03 -0.04 2.99 2.97 2yryA4 LYS 55 HE3 0.07 0.06 0.01 -0.04 2.99 3.09 2yryA4 ASP 56 H 0.21 0.04 -0.27 -0.55 8.40 7.83 2yryA4 ASP 56 HA 0.41 0.24 0.72 -0.75 4.63 5.25 2yryA4 ASP 56 HB2 0.12 -0.08 0.12 -0.04 2.71 2.82 2yryA4 ASP 56 HB3 0.19 0.19 -0.02 -0.04 2.70 3.02 2yryA4 GLU 57 H 0.13 0.22 0.13 -0.55 8.60 8.54 2yryA4 GLU 57 HA -1.17 0.12 0.36 -0.75 4.29 2.85 2yryA4 GLU 57 HB2 -0.65 0.08 0.07 -0.04 2.09 1.55 2yryA4 GLU 57 HB3 -0.59 -0.01 0.10 -0.04 1.99 1.45 2yryA4 GLU 57 HG2 -0.01 -0.11 0.09 -0.04 2.34 2.27 2yryA4 GLU 57 HG3 -0.14 0.07 -0.18 -0.04 2.34 2.05 2yryA4 LYS 58 H -0.04 -0.08 -0.60 -0.55 8.42 7.14 2yryA4 LYS 58 HA -0.08 0.13 0.30 -0.75 4.32 3.91 2yryA4 LYS 58 HB2 -0.00 -0.13 -0.01 -0.04 1.87 1.68 2yryA4 LYS 58 HB3 -0.03 0.07 -0.10 -0.04 1.79 1.69 2yryA4 LYS 58 HG2 -0.03 0.07 -0.02 -0.04 1.46 1.44 2yryA4 LYS 58 HG3 -0.00 -0.07 -0.01 -0.04 1.46 1.34 2yryA4 LYS 58 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 2yryA4 LYS 58 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 2yryA4 LYS 58 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 2yryA4 LYS 58 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2yryA4 GLU 59 H -0.08 0.18 -0.32 -0.55 8.60 7.83 2yryA4 GLU 59 HA -0.85 -0.06 0.18 -0.75 4.29 2.81 2yryA4 GLU 59 HB2 -0.26 0.29 -0.11 -0.04 2.09 1.96 2yryA4 GLU 59 HB3 -0.75 -0.02 0.08 -0.04 1.99 1.26 2yryA4 GLU 59 HG2 -0.56 -0.05 -0.12 -0.04 2.34 1.57 2yryA4 GLU 59 HG3 -0.06 -0.03 -0.26 -0.04 2.34 1.95 2yryA4 GLU 60 H -0.03 -0.07 -0.11 -0.55 8.60 7.86 2yryA4 GLU 60 HA -0.05 0.21 0.47 -0.75 4.29 4.17 2yryA4 GLU 60 HB2 0.03 -0.10 0.09 -0.04 2.09 2.07 2yryA4 GLU 60 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 2yryA4 GLU 60 HG2 -0.02 0.11 -0.09 -0.04 2.34 2.30 2yryA4 GLU 60 HG3 -0.01 -0.14 -0.13 -0.04 2.34 2.02 2yryA4 SER 61 H 0.16 0.02 0.02 -0.55 8.46 8.12 2yryA4 SER 61 HA 0.09 0.20 0.67 -0.75 4.49 4.69 2yryA4 SER 61 HB2 0.02 -0.00 -0.26 -0.04 3.95 3.67 2yryA4 SER 61 HB3 0.02 -0.03 -0.09 -0.04 3.93 3.79 2yryA4 ILE 62 H -0.02 0.19 0.04 -0.55 8.25 7.91 2yryA4 ILE 62 HA -0.86 0.03 0.44 -0.75 4.18 3.04 2yryA4 ILE 62 HB -0.27 0.04 0.10 -0.04 1.89 1.72 2yryA4 ILE 62 HG12 -0.71 0.02 -0.12 -0.04 1.49 0.64 2yryA4 ILE 62 HG13 -0.02 -0.02 -0.07 -0.04 1.21 1.06 2yryA4 ILE 62 HG23 -0.44 0.00 -0.28 -0.04 0.93 0.17 2yryA4 ILE 62 HD13 -0.57 0.04 0.01 -0.04 0.88 0.31 2yryA4 LEU 63 H -0.62 0.28 0.32 -0.55 8.37 7.80 2yryA4 LEU 63 HA -0.16 0.08 0.51 -0.75 4.35 4.02 2yryA4 LEU 63 HB2 -0.68 0.09 0.18 -0.04 1.64 1.19 2yryA4 LEU 63 HB3 -0.02 -0.00 0.07 -0.04 1.64 1.65 2yryA4 LEU 63 HG -0.16 -0.03 0.28 -0.04 1.64 1.69 2yryA4 LEU 63 HD13 0.17 -0.02 0.01 -0.04 0.93 1.05 2yryA4 LEU 63 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 2yryA4 GLY 64 H -1.15 0.17 0.05 -0.55 8.43 6.95 2yryA4 GLY 64 HA2 -0.10 0.13 0.65 -0.51 4.01 4.19 2yryA4 GLY 64 HA3 0.15 0.03 0.27 -0.51 4.01 3.94 2yryA4 SER 65 H -0.06 0.18 0.12 -0.55 8.46 8.16 2yryA4 SER 65 HA 0.04 0.21 0.92 -0.75 4.49 4.91 2yryA4 SER 65 HB2 0.20 0.01 -0.06 -0.04 3.95 4.05 2yryA4 SER 65 HB3 0.08 0.01 -0.02 -0.04 3.93 3.96 2yryA4 ILE 66 H -0.19 0.50 0.23 -0.55 8.25 8.24 2yryA4 ILE 66 HA -0.16 0.21 0.84 -0.75 4.18 4.32 2yryA4 ILE 66 HB -0.37 -0.06 0.04 -0.04 1.89 1.46 2yryA4 ILE 66 HG12 -0.25 0.06 -0.11 -0.04 1.49 1.14 2yryA4 ILE 66 HG13 -0.13 -0.07 -0.82 -0.04 1.21 0.15 2yryA4 ILE 66 HG23 -0.66 0.01 -0.15 -0.04 0.93 0.08 2yryA4 ILE 66 HD13 -0.51 -0.02 -0.12 -0.04 0.88 0.19 2yryA4 PRO 67 HA -0.15 0.04 0.55 -0.51 4.44 4.37 2yryA4 PRO 67 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 2yryA4 PRO 67 HB3 -0.04 0.06 0.08 -0.04 2.02 2.09 2yryA4 PRO 67 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 2yryA4 PRO 67 HG3 0.00 0.07 0.06 -0.04 2.03 2.11 2yryA4 PRO 67 HD2 -0.11 0.11 0.20 -0.04 3.68 3.84 2yryA4 PRO 67 HD3 -0.06 0.16 0.05 -0.04 3.65 3.77 2yryA4 LEU 68 H -0.15 0.28 0.34 -0.55 8.37 8.29 2yryA4 LEU 68 HA -0.17 0.14 0.72 -0.75 4.35 4.28 2yryA4 LEU 68 HB2 -0.11 0.13 -0.08 -0.04 1.64 1.54 2yryA4 LEU 68 HB3 -0.04 0.01 -0.10 -0.04 1.64 1.47 2yryA4 LEU 68 HG -0.29 0.08 -0.15 -0.04 1.64 1.24 2yryA4 LEU 68 HD13 -0.17 -0.02 -0.22 -0.04 0.93 0.48 2yryA4 LEU 68 HD23 -0.22 -0.00 -0.16 -0.04 0.89 0.46 2yryA4 LEU 69 H -0.03 0.08 0.17 -0.55 8.37 8.03 2yryA4 LEU 69 HA 0.03 0.39 0.59 -0.75 4.35 4.60 2yryA4 LEU 69 HB2 0.00 0.10 0.22 -0.04 1.64 1.92 2yryA4 LEU 69 HB3 -0.00 -0.16 0.15 -0.04 1.64 1.58 2yryA4 LEU 69 HG 0.02 -0.06 -0.20 -0.04 1.64 1.36 2yryA4 LEU 69 HD13 0.02 0.07 0.15 -0.04 0.93 1.13 2yryA4 LEU 69 HD23 0.01 -0.04 0.03 -0.04 0.89 0.85 2yryA4 SER 70 H 0.11 -0.10 -1.08 -0.55 8.46 6.84 2yryA4 SER 70 HA 0.04 0.24 0.85 -0.75 4.49 4.86 2yryA4 SER 70 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.85 2yryA4 SER 70 HB3 -0.41 -0.03 0.14 -0.04 3.93 3.59 2yryA4 PHE 71 H 0.22 0.63 -0.16 -0.55 8.34 8.48 2yryA4 PHE 71 HA 0.15 0.09 0.66 -0.75 4.62 4.77 2yryA4 PHE 71 HB2 0.03 0.07 -0.01 -0.04 3.15 3.20 2yryA4 PHE 71 HB3 0.08 -0.19 -0.13 -0.04 3.06 2.78 2yryA4 PHE 71 HD2 0.03 -0.15 -0.63 -0.04 7.28 6.49 2yryA4 PHE 71 HE2 0.13 -0.05 -0.03 -0.04 7.38 7.39 2yryA4 PHE 71 HZ 0.23 -0.09 -0.04 -0.04 7.32 7.38 2yryA4 ARG 72 H 0.21 0.26 0.06 -0.55 8.46 8.43 2yryA4 ARG 72 HA 0.12 0.21 0.89 -0.75 4.34 4.80 2yryA4 ARG 72 HB2 0.06 0.02 -0.09 -0.04 1.90 1.85 2yryA4 ARG 72 HB3 0.05 -0.02 0.22 -0.04 1.80 2.01 2yryA4 ARG 72 HG2 0.06 0.05 -0.10 -0.04 1.67 1.64 2yryA4 ARG 72 HG3 0.05 0.04 0.03 -0.04 1.67 1.75 2yryA4 ARG 72 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.10 2yryA4 ARG 72 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 2yryA4 VAL 73 H 0.15 0.21 -0.05 -0.55 8.24 8.00 2yryA4 VAL 73 HA 0.20 -0.01 0.31 -0.75 4.13 3.88 2yryA4 VAL 73 HB 0.13 0.01 0.01 -0.04 2.12 2.23 2yryA4 VAL 73 HG13 0.31 -0.02 -0.22 -0.04 0.97 1.00 2yryA4 VAL 73 HG23 0.17 0.00 -0.27 -0.04 0.95 0.81 2yryA4 ALA 74 H 0.18 0.24 0.07 -0.55 8.40 8.35 2yryA4 ALA 74 HA 0.10 -0.01 0.51 -0.75 4.34 4.19 2yryA4 ALA 74 HB3 0.06 0.04 -0.08 -0.04 1.41 1.39 2yryA4 ALA 75 H 0.11 0.12 0.14 -0.55 8.40 8.21 2yryA4 ALA 75 HA 0.23 -0.01 0.66 -0.75 4.34 4.47 2yryA4 ALA 75 HB3 0.11 0.02 0.13 -0.04 1.41 1.63 2yryA4 VAL 76 H 0.18 0.38 0.27 -0.55 8.24 8.52 2yryA4 VAL 76 HA 0.13 -0.03 0.37 -0.75 4.13 3.85 2yryA4 VAL 76 HB 0.16 0.03 0.04 -0.04 2.12 2.31 2yryA4 VAL 76 HG13 0.32 -0.05 -0.11 -0.04 0.97 1.09 2yryA4 VAL 76 HG23 0.12 0.08 0.01 -0.04 0.95 1.11 2yryA4 GLN 77 H 0.11 -0.00 0.20 -0.55 8.47 8.23 2yryA4 GLN 77 HA 0.06 0.28 0.70 -0.75 4.36 4.65 2yryA4 GLN 77 HB2 0.07 -0.08 0.16 -0.04 2.15 2.26 2yryA4 GLN 77 HB3 0.04 -0.04 0.11 -0.04 2.02 2.10 2yryA4 GLN 77 HG2 0.04 0.08 0.05 -0.04 2.40 2.54 2yryA4 GLN 77 HG3 0.05 0.03 0.01 -0.04 2.39 2.45 2yryA4 GLN 77 HE21 0.03 0.05 -0.01 -0.04 6.97 7.00 2yryA4 GLN 77 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 2yryA4 PRO 78 HA 0.03 0.15 0.39 -0.51 4.44 4.50 2yryA4 PRO 78 HB2 0.02 0.04 0.09 -0.04 2.28 2.40 2yryA4 PRO 78 HB3 0.03 0.04 0.13 -0.04 2.02 2.17 2yryA4 PRO 78 HG2 0.02 0.03 0.00 -0.04 2.03 2.04 2yryA4 PRO 78 HG3 0.03 0.05 0.08 -0.04 2.03 2.14 2yryA4 PRO 78 HD2 0.04 0.05 0.23 -0.04 3.68 3.96 2yryA4 PRO 78 HD3 0.04 0.21 0.22 -0.04 3.65 4.08 2yryA4 SER 79 H 0.04 -0.12 -0.77 -0.55 8.46 7.06 2yryA4 SER 79 HA 0.02 0.25 0.86 -0.75 4.49 4.86 2yryA4 SER 79 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 2yryA4 SER 79 HB3 0.02 -0.02 -0.05 -0.04 3.93 3.84 2yryA4 ASP 80 H 0.05 0.10 -0.13 -0.55 8.40 7.87 2yryA4 ASP 80 HA 0.05 0.02 0.32 -0.75 4.63 4.27 2yryA4 ASP 80 HB2 0.11 -0.08 0.12 -0.04 2.71 2.82 2yryA4 ASP 80 HB3 0.11 -0.08 0.19 -0.04 2.70 2.88 2yryA4 ASN 81 H 0.00 0.07 0.06 -0.55 8.53 8.12 2yryA4 ASN 81 HA 0.00 0.31 0.78 -0.75 4.76 5.10 2yryA4 ASN 81 HB2 -0.02 0.02 0.15 -0.04 2.88 2.99 2yryA4 ASN 81 HB3 -0.01 0.05 0.00 -0.04 2.79 2.79 2yryA4 ASN 81 HD21 -0.03 0.01 0.01 -0.04 7.03 6.99 2yryA4 ASN 81 HD22 -0.08 -0.01 -0.02 -0.04 7.74 7.59 2yryA4 ILE 82 H 0.02 0.14 -0.41 -0.55 8.25 7.46 2yryA4 ILE 82 HA 0.05 0.09 0.66 -0.75 4.18 4.23 2yryA4 ILE 82 HB 0.06 0.12 0.01 -0.04 1.89 2.04 2yryA4 ILE 82 HG12 0.00 -0.14 -0.09 -0.04 1.49 1.23 2yryA4 ILE 82 HG13 0.15 -0.02 -0.08 -0.04 1.21 1.22 2yryA4 ILE 82 HG23 0.15 -0.05 -0.21 -0.04 0.93 0.77 2yryA4 ILE 82 HD13 -0.13 0.02 -0.11 -0.04 0.88 0.61 2yryA4 SER 83 H 0.04 0.23 0.13 -0.55 8.46 8.30 2yryA4 SER 83 HA -0.02 0.07 0.25 -0.75 4.49 4.04 2yryA4 SER 83 HB2 0.00 -0.07 0.07 -0.04 3.95 3.90 2yryA4 SER 83 HB3 -0.03 -0.00 -0.00 -0.04 3.93 3.85 2yryA4 ARG 84 H -0.09 -0.10 -0.53 -0.55 8.46 7.19 2yryA4 ARG 84 HA -0.20 0.05 0.29 -0.75 4.34 3.72 2yryA4 ARG 84 HB2 -0.28 -0.01 -0.20 -0.04 1.90 1.38 2yryA4 ARG 84 HB3 -0.33 -0.13 -0.07 -0.04 1.80 1.24 2yryA4 ARG 84 HG2 -0.54 0.02 -0.07 -0.04 1.67 1.04 2yryA4 ARG 84 HG3 -0.40 -0.01 -0.08 -0.04 1.67 1.14 2yryA4 ARG 84 HD2 -1.25 0.03 -0.11 -0.04 3.22 1.85 2yryA4 ARG 84 HD3 -1.27 -0.05 -0.14 -0.04 3.22 1.72 2yryA4 LYS 85 H -0.28 -0.01 0.04 -0.55 8.42 7.61 2yryA4 LYS 85 HA -0.12 0.34 0.92 -0.75 4.32 4.69 2yryA4 LYS 85 HB2 -0.55 -0.07 0.14 -0.04 1.87 1.35 2yryA4 LYS 85 HB3 -0.43 -0.01 0.01 -0.04 1.79 1.32 2yryA4 LYS 85 HG2 -0.11 0.10 0.00 -0.04 1.46 1.41 2yryA4 LYS 85 HG3 -0.16 0.06 -0.13 -0.04 1.46 1.19 2yryA4 LYS 85 HD2 -0.12 -0.05 -0.00 -0.04 1.69 1.48 2yryA4 LYS 85 HD3 -0.06 0.03 -0.01 -0.04 1.68 1.59 2yryA4 LYS 85 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.90 2yryA4 LYS 85 HE3 -0.11 0.04 -0.01 -0.04 2.99 2.87 2yryA4 HIS 86 H -0.67 0.11 0.09 -0.55 8.41 7.40 2yryA4 HIS 86 HA 0.05 0.15 0.57 -0.75 4.63 4.65 2yryA4 HIS 86 HB2 0.02 0.21 0.15 -0.04 3.26 3.60 2yryA4 HIS 86 HB3 0.04 -0.06 0.05 -0.04 3.20 3.19 2yryA4 HIS 86 HD2 -0.03 0.28 -0.01 -0.04 6.97 7.16 2yryA4 HIS 86 HE1 -0.00 0.05 0.04 -0.04 7.75 7.79 2yryA4 THR 87 H 0.13 0.56 0.26 -0.55 8.28 8.68 2yryA4 THR 87 HA 0.25 0.15 1.00 -0.75 4.39 5.04 2yryA4 THR 87 HB 0.13 0.09 -0.13 -0.04 4.32 4.37 2yryA4 THR 87 HG23 0.28 0.01 -0.26 -0.04 1.22 1.21 2yryA4 PHE 88 H 0.07 0.78 0.31 -0.55 8.34 8.95 2yryA4 PHE 88 HA 0.10 0.00 0.91 -0.75 4.62 4.88 2yryA4 PHE 88 HB2 0.11 -0.01 -0.25 -0.04 3.15 2.96 2yryA4 PHE 88 HB3 0.11 0.01 -0.23 -0.04 3.06 2.90 2yryA4 PHE 88 HD2 0.13 -0.10 -0.19 -0.04 7.28 7.07 2yryA4 PHE 88 HE2 -0.08 -0.02 -0.31 -0.04 7.38 6.93 2yryA4 PHE 88 HZ -0.46 -0.00 -0.16 -0.04 7.32 6.65 2yryA4 LYS 89 H 0.04 0.60 0.27 -0.55 8.42 8.78 2yryA4 LYS 89 HA -0.38 0.12 1.12 -0.75 4.32 4.43 2yryA4 LYS 89 HB2 -1.36 0.19 -0.03 -0.04 1.87 0.63 2yryA4 LYS 89 HB3 -1.38 -0.15 -0.01 -0.04 1.79 0.21 2yryA4 LYS 89 HG2 -0.12 0.17 0.12 -0.04 1.46 1.59 2yryA4 LYS 89 HG3 -0.27 -0.00 -0.15 -0.04 1.46 0.99 2yryA4 LYS 89 HD2 -0.21 0.01 -0.06 -0.04 1.69 1.39 2yryA4 LYS 89 HD3 0.10 -0.11 0.00 -0.04 1.68 1.63 2yryA4 LYS 89 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 2yryA4 LYS 89 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 2yryA4 ALA 90 H -0.04 0.47 0.12 -0.55 8.40 8.40 2yryA4 ALA 90 HA 0.17 0.23 0.72 -0.75 4.34 4.71 2yryA4 ALA 90 HB3 0.33 -0.01 -0.09 -0.04 1.41 1.60 2yryA4 GLU 91 H 0.11 0.55 0.13 -0.55 8.60 8.85 2yryA4 GLU 91 HA 0.02 0.24 1.09 -0.75 4.29 4.89 2yryA4 GLU 91 HB2 -0.05 -0.09 0.06 -0.04 2.09 1.97 2yryA4 GLU 91 HB3 -0.02 0.07 -0.07 -0.04 1.99 1.92 2yryA4 GLU 91 HG2 -0.00 0.11 0.01 -0.04 2.34 2.42 2yryA4 GLU 91 HG3 -0.06 -0.13 -0.24 -0.04 2.34 1.87 2yryA4 HIS 92 H -0.25 0.11 0.21 -0.55 8.41 7.93 2yryA4 HIS 92 HA -0.26 0.28 0.88 -0.75 4.63 4.76 2yryA4 HIS 92 HB2 -1.31 0.25 0.25 -0.04 3.26 2.41 2yryA4 HIS 92 HB3 -0.79 -0.32 0.21 -0.04 3.20 2.27 2yryA4 HIS 92 HD2 -0.10 -0.03 -0.11 -0.04 6.97 6.68 2yryA4 HIS 92 HE1 -0.04 0.00 -0.06 -0.04 7.75 7.60 2yryA4 ALA 93 H -0.16 -0.03 0.02 -0.55 8.40 7.68 2yryA4 ALA 93 HA -0.13 -0.00 0.27 -0.75 4.34 3.72 2yryA4 ALA 93 HB3 -0.14 0.04 -0.05 -0.04 1.41 1.21 2yryA4 GLY 94 H -0.18 -0.21 -0.26 -0.55 8.43 7.24 2yryA4 GLY 94 HA2 -0.10 0.06 0.35 -0.51 4.01 3.80 2yryA4 GLY 94 HA3 -0.25 0.18 0.32 -0.51 4.01 3.75 2yryA4 VAL 95 H 0.03 -0.10 -0.01 -0.55 8.24 7.62 2yryA4 VAL 95 HA 0.08 0.26 0.94 -0.75 4.13 4.66 2yryA4 VAL 95 HB 0.01 -0.04 0.21 -0.04 2.12 2.25 2yryA4 VAL 95 HG13 0.24 0.00 -0.10 -0.04 0.97 1.07 2yryA4 VAL 95 HG23 0.11 0.02 -0.07 -0.04 0.95 0.96 2yryA4 ARG 96 H -0.08 0.18 0.24 -0.55 8.46 8.25 2yryA4 ARG 96 HA -0.01 0.09 0.42 -0.75 4.34 4.09 2yryA4 ARG 96 HB2 0.01 0.20 0.11 -0.04 1.90 2.18 2yryA4 ARG 96 HB3 0.18 -0.01 -0.21 -0.04 1.80 1.72 2yryA4 ARG 96 HG2 -0.19 -0.02 -0.44 -0.04 1.67 0.98 2yryA4 ARG 96 HG3 -0.15 -0.08 0.05 -0.04 1.67 1.45 2yryA4 ARG 96 HD2 -0.19 0.02 -0.09 -0.04 3.22 2.91 2yryA4 ARG 96 HD3 -1.02 0.01 -0.12 -0.04 3.22 2.04 2yryA4 THR 97 H -0.03 0.21 0.11 -0.55 8.28 8.02 2yryA4 THR 97 HA 0.13 0.38 1.21 -0.75 4.39 5.36 2yryA4 THR 97 HB 0.00 -0.01 0.14 -0.04 4.32 4.41 2yryA4 THR 97 HG23 -0.19 0.02 -0.31 -0.04 1.22 0.70 2yryA4 TYR 98 H 0.37 0.53 0.26 -0.55 8.29 8.89 2yryA4 TYR 98 HA -0.08 0.13 0.66 -0.75 4.56 4.51 2yryA4 TYR 98 HB2 -0.02 0.03 0.10 -0.04 3.06 3.12 2yryA4 TYR 98 HB3 -0.51 0.05 0.05 -0.04 2.98 2.53 2yryA4 TYR 98 HD2 -0.04 0.02 -0.03 -0.04 7.15 7.06 2yryA4 TYR 98 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 2yryA4 PHE 99 H -0.28 0.22 0.23 -0.55 8.34 7.96 2yryA4 PHE 99 HA -0.25 0.18 1.02 -0.75 4.62 4.81 2yryA4 PHE 99 HB2 -0.31 -0.01 0.04 -0.04 3.15 2.82 2yryA4 PHE 99 HB3 -0.05 -0.03 -0.06 -0.04 3.06 2.87 2yryA4 PHE 99 HD2 -0.06 -0.01 -0.19 -0.04 7.28 6.99 2yryA4 PHE 99 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.23 2yryA4 PHE 99 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.19 2yryA4 PHE 100 H -0.15 0.35 0.18 -0.55 8.34 8.17 2yryA4 PHE 100 HA 0.05 0.27 0.82 -0.75 4.62 5.01 2yryA4 PHE 100 HB2 -2.11 0.01 0.06 -0.04 3.15 1.06 2yryA4 PHE 100 HB3 -0.57 0.00 0.03 -0.04 3.06 2.47 2yryA4 PHE 100 HD2 -0.18 0.02 -0.11 -0.04 7.28 6.98 2yryA4 PHE 100 HE2 0.03 -0.03 -0.11 -0.04 7.38 7.23 2yryA4 PHE 100 HZ -0.29 0.01 -0.09 -0.04 7.32 6.91 2yryA4 SER 101 H 0.34 0.36 0.23 -0.55 8.46 8.84 2yryA4 SER 101 HA 0.02 0.14 0.93 -0.75 4.49 4.82 2yryA4 SER 101 HB2 -1.08 -0.01 -0.05 -0.04 3.95 2.77 2yryA4 SER 101 HB3 -0.70 -0.02 0.02 -0.04 3.93 3.18 2yryA4 ALA 102 H 0.06 0.63 0.26 -0.55 8.40 8.80 2yryA4 ALA 102 HA 0.19 0.11 0.93 -0.75 4.34 4.82 2yryA4 ALA 102 HB3 0.22 0.03 -0.01 -0.04 1.41 1.62 2yryA4 GLU 103 H 0.18 0.21 0.12 -0.55 8.60 8.57 2yryA4 GLU 103 HA -0.04 0.05 0.36 -0.75 4.29 3.91 2yryA4 GLU 103 HB2 0.15 -0.07 0.16 -0.04 2.09 2.29 2yryA4 GLU 103 HB3 0.08 0.04 0.04 -0.04 1.99 2.11 2yryA4 GLU 103 HG2 0.11 0.01 0.05 -0.04 2.34 2.48 2yryA4 GLU 103 HG3 0.38 0.02 0.11 -0.04 2.34 2.81 2yryA4 SER 104 H 0.09 0.00 -0.17 -0.55 8.46 7.84 2yryA4 SER 104 HA -0.06 0.33 1.00 -0.75 4.49 5.00 2yryA4 SER 104 HB2 0.03 -0.03 0.09 -0.04 3.95 3.99 2yryA4 SER 104 HB3 -0.06 -0.15 0.09 -0.04 3.93 3.77 2yryA4 PRO 105 HA -0.27 0.10 0.47 -0.51 4.44 4.23 2yryA4 PRO 105 HB2 -0.18 0.07 0.02 -0.04 2.28 2.15 2yryA4 PRO 105 HB3 -0.71 0.07 0.13 -0.04 2.02 1.48 2yryA4 PRO 105 HG2 -0.19 0.03 0.08 -0.04 2.03 1.90 2yryA4 PRO 105 HG3 -0.30 0.12 0.10 -0.04 2.03 1.90 2yryA4 PRO 105 HD2 -0.22 0.09 0.28 -0.04 3.68 3.78 2yryA4 PRO 105 HD3 -0.77 0.24 0.26 -0.04 3.65 3.34 2yryA4 GLU 106 H -0.11 0.11 -0.25 -0.55 8.60 7.81 2yryA4 GLU 106 HA -0.04 0.16 0.48 -0.75 4.29 4.13 2yryA4 GLU 106 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 2yryA4 GLU 106 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.96 2yryA4 GLU 106 HG2 -0.05 -0.04 -0.00 -0.04 2.34 2.21 2yryA4 GLU 106 HG3 -0.03 0.05 0.01 -0.04 2.34 2.34 2yryA4 GLU 107 H 0.02 0.09 -0.31 -0.55 8.60 7.86 2yryA4 GLU 107 HA 0.05 0.14 0.43 -0.75 4.29 4.16 2yryA4 GLU 107 HB2 0.16 0.03 0.11 -0.04 2.09 2.35 2yryA4 GLU 107 HB3 0.38 0.06 -0.07 -0.04 1.99 2.32 2yryA4 GLU 107 HG2 0.12 0.07 -0.01 -0.04 2.34 2.47 2yryA4 GLU 107 HG3 0.11 -0.06 0.01 -0.04 2.34 2.37 2yryA4 GLN 108 H 0.08 0.32 -0.13 -0.55 8.47 8.19 2yryA4 GLN 108 HA -0.13 0.05 0.23 -0.75 4.36 3.76 2yryA4 GLN 108 HB2 0.16 0.09 -0.04 -0.04 2.15 2.32 2yryA4 GLN 108 HB3 0.06 0.03 0.07 -0.04 2.02 2.14 2yryA4 GLN 108 HG2 -0.07 -0.01 -0.47 -0.04 2.40 1.80 2yryA4 GLN 108 HG3 0.21 -0.01 -0.33 -0.04 2.39 2.22 2yryA4 GLN 108 HE21 0.27 0.01 -0.32 -0.04 6.97 6.89 2yryA4 GLN 108 HE22 0.16 0.04 0.09 -0.04 7.69 7.95 2yryA4 GLU 109 H -0.01 0.36 -0.23 -0.55 8.60 8.17 2yryA4 GLU 109 HA -0.03 0.02 0.31 -0.75 4.29 3.84 2yryA4 GLU 109 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 2yryA4 GLU 109 HB3 -0.01 0.10 0.13 -0.04 1.99 2.17 2yryA4 GLU 109 HG2 -0.03 0.08 0.10 -0.04 2.34 2.45 2yryA4 GLU 109 HG3 -0.04 0.05 -0.26 -0.04 2.34 2.05 2yryA4 ALA 110 H -0.04 0.35 -0.33 -0.55 8.40 7.84 2yryA4 ALA 110 HA -0.09 0.02 0.34 -0.75 4.34 3.86 2yryA4 ALA 110 HB3 -0.15 0.07 0.11 -0.04 1.41 1.40 2yryA4 TRP 111 H 0.03 0.69 -0.27 -0.55 7.97 7.88 2yryA4 TRP 111 HA -0.12 0.00 0.36 -0.75 4.62 4.10 2yryA4 TRP 111 HB2 -0.43 0.19 0.12 -0.04 3.23 3.07 2yryA4 TRP 111 HB3 -0.35 -0.08 -0.11 -0.04 3.23 2.65 2yryA4 TRP 111 HD1 -0.08 0.00 -0.32 -0.04 7.22 6.78 2yryA4 TRP 111 HE1 -0.00 -0.06 -0.20 -0.04 10.20 9.90 2yryA4 TRP 111 HE3 -0.09 -0.07 -0.11 -0.04 7.59 7.27 2yryA4 TRP 111 HZ2 -0.17 -0.02 -0.27 -0.04 7.44 6.94 2yryA4 TRP 111 HZ3 -0.11 -0.01 -0.18 -0.04 7.13 6.78 2yryA4 TRP 111 HH2 -0.20 0.08 -0.39 -0.04 7.19 6.64 2yryA4 ILE 112 H -0.11 0.68 -0.03 -0.55 8.25 8.23 2yryA4 ILE 112 HA 0.01 -0.14 0.28 -0.75 4.18 3.57 2yryA4 ILE 112 HB -0.03 0.20 0.06 -0.04 1.89 2.08 2yryA4 ILE 112 HG12 -0.01 -0.10 -0.12 -0.04 1.49 1.21 2yryA4 ILE 112 HG13 -0.35 0.18 -0.00 -0.04 1.21 1.00 2yryA4 ILE 112 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.76 2yryA4 ILE 112 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 2yryA4 GLN 113 H -0.03 0.41 -0.65 -0.55 8.47 7.66 2yryA4 GLN 113 HA -0.01 -0.01 0.33 -0.75 4.36 3.92 2yryA4 GLN 113 HB2 -0.07 0.29 0.14 -0.04 2.15 2.48 2yryA4 GLN 113 HB3 -0.04 -0.06 0.01 -0.04 2.02 1.90 2yryA4 GLN 113 HG2 -0.02 -0.08 -0.01 -0.04 2.40 2.26 2yryA4 GLN 113 HG3 -0.04 0.24 0.04 -0.04 2.39 2.59 2yryA4 GLN 113 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 2yryA4 GLN 113 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2yryA4 ALA 114 H -0.03 0.48 -0.06 -0.55 8.40 8.24 2yryA4 ALA 114 HA -0.02 0.09 0.58 -0.75 4.34 4.23 2yryA4 ALA 114 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 2yryA4 MET 115 H 0.11 0.66 -0.03 -0.55 8.47 8.66 2yryA4 MET 115 HA 0.06 0.05 0.32 -0.75 4.52 4.20 2yryA4 MET 115 HB2 0.13 -0.03 -0.12 -0.04 2.15 2.10 2yryA4 MET 115 HB3 0.11 -0.01 -0.17 -0.04 2.03 1.92 2yryA4 MET 115 HG2 0.08 0.00 -0.16 -0.04 2.63 2.52 2yryA4 MET 115 HG3 0.37 0.01 -0.15 -0.04 2.56 2.74 2yryA4 MET 115 HE3 -0.42 -0.00 -0.16 -0.04 2.10 1.47 2yryA4 GLY 116 H 0.07 0.22 0.06 -0.55 8.43 8.23 2yryA4 GLY 116 HA2 0.08 -0.12 0.34 -0.51 4.01 3.80 2yryA4 GLY 116 HA3 0.06 0.11 0.29 -0.51 4.01 3.96 2yryA4 GLU 117 H 0.03 0.26 -0.61 -0.55 8.60 7.73 2yryA4 GLU 117 HA 0.02 0.02 0.52 -0.75 4.29 4.10 2yryA4 GLU 117 HB2 0.01 0.25 0.21 -0.04 2.09 2.52 2yryA4 GLU 117 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2yryA4 GLU 117 HG2 0.01 0.03 0.08 -0.04 2.34 2.42 2yryA4 GLU 117 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 2yryA4 ALA 118 H 0.02 0.50 0.03 -0.55 8.40 8.40 2yryA4 ALA 118 HA 0.01 -0.03 0.34 -0.75 4.34 3.90 2yryA4 ALA 118 HB3 -0.00 -0.04 0.10 -0.04 1.41 1.42 2yryA4 ALA 119 H 0.04 0.49 -0.74 -0.55 8.40 7.65 2yryA4 ALA 119 HA 0.04 -0.12 -0.09 -0.75 4.34 3.42 2yryA4 ALA 119 HB3 0.10 0.05 -0.05 -0.04 1.41 1.47 2yryA4 ARG 120 H 0.04 0.31 -0.03 -0.55 8.46 8.23 2yryA4 ARG 120 HA 0.05 -0.12 0.43 -0.75 4.34 3.94 2yryA4 ARG 120 HB2 0.03 0.29 0.19 -0.04 1.90 2.37 2yryA4 ARG 120 HB3 0.03 -0.25 0.03 -0.04 1.80 1.57 2yryA4 ARG 120 HG2 0.03 -0.13 0.11 -0.04 1.67 1.64 2yryA4 ARG 120 HG3 0.04 0.15 0.23 -0.04 1.67 2.05 2yryA4 ARG 120 HD2 0.02 -0.04 0.05 -0.04 3.22 3.21 2yryA4 ARG 120 HD3 0.02 0.08 0.17 -0.04 3.22 3.45 2yryA4 VAL 121 H 0.04 -0.00 0.26 -0.55 8.24 7.99 2yryA4 VAL 121 HA 0.03 0.27 0.87 -0.75 4.13 4.55 2yryA4 VAL 121 HB 0.05 0.27 0.24 -0.04 2.12 2.65 2yryA4 VAL 121 HG13 0.04 -0.04 -0.01 -0.04 0.97 0.92 2yryA4 VAL 121 HG23 0.03 -0.04 0.13 -0.04 0.95 1.04 2yryA4 GLN 122 H 0.03 -0.00 -0.07 -0.55 8.47 7.88 2yryA4 GLN 122 HA 0.02 0.21 0.60 -0.75 4.36 4.43 2yryA4 GLN 122 HB2 0.02 0.00 0.01 -0.04 2.15 2.14 2yryA4 GLN 122 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2yryA4 GLN 122 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 2yryA4 GLN 122 HG3 0.01 0.00 0.04 -0.04 2.39 2.40 2yryA4 GLN 122 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 2yryA4 GLN 122 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68