============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 6 0.840 4.549 -4.898 8.911 -99.200 -91.000 TRP 8 1.040 5.923 1.290 4.587 -99.200 -91.000 TRP6 8 1.020 7.449 0.627 6.388 -99.200 -91.000 PHE 37 1.000 12.656 -6.021 7.191 -99.200 -91.000 TYR 54 0.840 -6.891 -0.961 7.376 -99.200 -91.000 TRP 56 1.040 -4.832 6.666 3.292 -99.200 -91.000 TRP6 56 1.020 -4.119 7.971 5.198 -99.200 -91.000 PHE 85 1.000 0.330 2.245 -2.671 -99.200 -91.000 HIS 92 0.900 -8.307 -6.844 9.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmvA3 GLY 1 HA2 -0.04 -0.50 0.37 -0.51 4.01 3.33 2jmvA3 GLY 1 HA3 -0.07 0.14 0.07 -0.51 4.01 3.65 2jmvA3 SER 2 H 0.07 -0.35 0.32 -0.55 8.46 7.95 2jmvA3 SER 2 HA 0.02 0.44 0.92 -0.75 4.49 5.12 2jmvA3 SER 2 HB2 -0.01 0.05 -0.12 -0.04 3.95 3.83 2jmvA3 SER 2 HB3 0.31 -0.20 0.17 -0.04 3.93 4.17 2jmvA3 GLY 3 H 0.18 0.06 0.21 -0.55 8.43 8.35 2jmvA3 GLY 3 HA2 0.06 0.26 0.57 -0.51 4.01 4.40 2jmvA3 GLY 3 HA3 0.08 0.18 0.29 -0.51 4.01 4.05 2jmvA3 PRO 4 HA 0.07 0.03 0.55 -0.51 4.44 4.59 2jmvA3 PRO 4 HB2 0.04 0.34 0.27 -0.04 2.28 2.90 2jmvA3 PRO 4 HB3 0.04 -0.01 0.16 -0.04 2.02 2.17 2jmvA3 PRO 4 HG2 0.03 0.11 0.23 -0.04 2.03 2.37 2jmvA3 PRO 4 HG3 0.03 0.04 0.16 -0.04 2.03 2.22 2jmvA3 PRO 4 HD2 0.05 0.16 0.27 -0.04 3.68 4.12 2jmvA3 PRO 4 HD3 0.04 0.14 0.25 -0.04 3.65 4.05 2jmvA3 THR 5 H 0.13 0.16 0.70 -0.55 8.28 8.71 2jmvA3 THR 5 HA 0.17 -0.15 0.54 -0.75 4.39 4.20 2jmvA3 THR 5 HB 0.16 -0.21 0.26 -0.04 4.32 4.48 2jmvA3 THR 5 HG23 0.10 0.03 -0.61 -0.04 1.22 0.69 2jmvA3 TYR 6 H 0.20 0.81 0.35 -0.55 8.29 9.09 2jmvA3 TYR 6 HA 0.09 0.10 0.32 -0.75 4.56 4.32 2jmvA3 TYR 6 HB2 0.07 -0.27 0.25 -0.04 3.06 3.07 2jmvA3 TYR 6 HB3 0.13 -0.19 -0.29 -0.04 2.98 2.59 2jmvA3 TYR 6 HD2 0.20 -0.06 -0.18 -0.04 7.15 7.06 2jmvA3 TYR 6 HE2 0.12 0.00 -0.03 -0.04 6.85 6.91 2jmvA3 CYS 7 H 0.18 -0.20 -1.42 -0.55 8.50 6.50 2jmvA3 CYS 7 HA 0.11 0.00 0.07 -0.75 4.58 4.01 2jmvA3 CYS 7 HB2 0.03 0.32 0.04 -0.04 2.97 3.32 2jmvA3 CYS 7 HB3 -0.11 0.14 -0.09 -0.04 2.97 2.87 2jmvA3 TRP 8 H 0.41 0.05 -0.40 -0.55 7.97 7.49 2jmvA3 TRP 8 HA 0.24 0.08 0.21 -0.75 4.62 4.40 2jmvA3 TRP 8 HB2 0.11 -0.06 -0.42 -0.04 3.23 2.82 2jmvA3 TRP 8 HB3 0.11 -0.01 0.03 -0.04 3.23 3.32 2jmvA3 TRP 8 HD1 0.06 -0.04 0.00 -0.04 7.22 7.20 2jmvA3 TRP 8 HE1 0.02 0.02 -0.10 -0.04 10.20 10.10 2jmvA3 TRP 8 HE3 0.15 -0.01 -0.06 -0.04 7.59 7.63 2jmvA3 TRP 8 HZ2 0.02 0.09 -0.20 -0.04 7.44 7.30 2jmvA3 TRP 8 HZ3 -0.03 0.00 -0.05 -0.04 7.13 7.01 2jmvA3 TRP 8 HH2 0.01 0.02 -0.09 -0.04 7.19 7.08 2jmvA3 ASN 9 H -0.32 0.12 0.27 -0.55 8.53 8.05 2jmvA3 ASN 9 HA -0.13 0.17 0.39 -0.75 4.76 4.43 2jmvA3 ASN 9 HB2 -0.51 -0.15 0.08 -0.04 2.88 2.26 2jmvA3 ASN 9 HB3 -0.21 0.05 0.05 -0.04 2.79 2.64 2jmvA3 ASN 9 HD21 -0.49 -0.05 0.07 -0.04 7.03 6.51 2jmvA3 ASN 9 HD22 -0.21 0.01 0.07 -0.04 7.74 7.57 2jmvA3 GLU 10 H -0.69 -0.02 -0.63 -0.55 8.60 6.70 2jmvA3 GLU 10 HA -0.19 -0.19 0.22 -0.75 4.29 3.37 2jmvA3 GLU 10 HB2 -0.01 0.23 -0.18 -0.04 2.09 2.09 2jmvA3 GLU 10 HB3 -0.17 -0.10 0.20 -0.04 1.99 1.88 2jmvA3 GLU 10 HG2 0.31 -0.13 -0.01 -0.04 2.34 2.47 2jmvA3 GLU 10 HG3 0.35 0.16 -0.10 -0.04 2.34 2.72 2jmvA3 ALA 11 H -0.28 0.13 -0.26 -0.55 8.40 7.44 2jmvA3 ALA 11 HA -0.32 0.09 0.59 -0.75 4.34 3.95 2jmvA3 ALA 11 HB3 -0.11 0.08 -0.04 -0.04 1.41 1.30 2jmvA3 ASN 12 H -0.17 0.14 0.08 -0.55 8.53 8.04 2jmvA3 ASN 12 HA -0.07 0.07 0.22 -0.75 4.76 4.22 2jmvA3 ASN 12 HB2 -0.10 0.11 0.41 -0.04 2.88 3.26 2jmvA3 ASN 12 HB3 -0.14 -0.18 -0.23 -0.04 2.79 2.20 2jmvA3 ASN 12 HD21 -0.04 -0.01 0.08 -0.04 7.03 7.02 2jmvA3 ASN 12 HD22 -0.03 -0.00 0.07 -0.04 7.74 7.74 2jmvA3 ASN 13 H -0.11 0.08 0.07 -0.55 8.53 8.03 2jmvA3 ASN 13 HA -0.04 0.00 0.33 -0.75 4.76 4.30 2jmvA3 ASN 13 HB2 -0.04 -0.05 -0.63 -0.04 2.88 2.11 2jmvA3 ASN 13 HB3 -0.04 0.13 -0.20 -0.04 2.79 2.64 2jmvA3 ASN 13 HD21 -0.02 0.22 0.24 -0.04 7.03 7.43 2jmvA3 ASN 13 HD22 -0.01 -0.10 0.08 -0.04 7.74 7.67 2jmvA3 PRO 14 HA -0.06 0.20 0.68 -0.51 4.44 4.74 2jmvA3 PRO 14 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 2jmvA3 PRO 14 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 2jmvA3 PRO 14 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2jmvA3 PRO 14 HG3 -0.02 0.02 0.05 -0.04 2.03 2.03 2jmvA3 PRO 14 HD2 -0.03 -0.08 0.27 -0.04 3.68 3.80 2jmvA3 PRO 14 HD3 -0.03 0.11 0.25 -0.04 3.65 3.94 2jmvA3 GLY 15 H -0.03 0.06 0.07 -0.55 8.43 7.99 2jmvA3 GLY 15 HA2 -0.03 0.00 0.44 -0.51 4.01 3.91 2jmvA3 GLY 15 HA3 -0.02 -0.07 0.37 -0.51 4.01 3.78 2jmvA3 GLY 16 H -0.04 0.01 -0.11 -0.55 8.43 7.74 2jmvA3 GLY 16 HA2 -0.12 0.37 0.76 -0.51 4.01 4.52 2jmvA3 GLY 16 HA3 -0.05 -0.15 0.34 -0.51 4.01 3.63 2jmvA3 PRO 17 HA -0.23 0.34 0.39 -0.51 4.44 4.43 2jmvA3 PRO 17 HB2 -0.06 -0.13 -0.09 -0.04 2.28 1.96 2jmvA3 PRO 17 HB3 -0.27 0.26 -0.49 -0.04 2.02 1.49 2jmvA3 PRO 17 HG2 -0.12 -0.03 -0.02 -0.04 2.03 1.81 2jmvA3 PRO 17 HG3 -0.35 0.19 0.08 -0.04 2.03 1.91 2jmvA3 PRO 17 HD2 -0.01 -0.37 0.11 -0.04 3.68 3.37 2jmvA3 PRO 17 HD3 -0.15 0.58 0.24 -0.04 3.65 4.28 2jmvA3 ASN 18 H -0.16 -0.01 -0.26 -0.55 8.53 7.56 2jmvA3 ASN 18 HA -0.06 0.22 -0.05 -0.75 4.76 4.12 2jmvA3 ASN 18 HB2 0.05 0.10 -0.31 -0.04 2.88 2.68 2jmvA3 ASN 18 HB3 -0.11 0.09 -0.04 -0.04 2.79 2.69 2jmvA3 ASN 18 HD21 -0.65 0.14 -0.21 -0.04 7.03 6.26 2jmvA3 ASN 18 HD22 -0.93 -0.54 -0.08 -0.04 7.74 6.15 2jmvA3 ARG 19 H 0.01 -0.51 -2.41 -0.55 8.46 4.99 2jmvA3 ARG 19 HA 0.04 -0.16 0.17 -0.75 4.34 3.63 2jmvA3 ARG 19 HB2 0.04 0.26 -0.03 -0.04 1.90 2.13 2jmvA3 ARG 19 HB3 0.05 0.00 0.06 -0.04 1.80 1.87 2jmvA3 ARG 19 HG2 -0.02 0.15 -0.25 -0.04 1.67 1.51 2jmvA3 ARG 19 HG3 -0.00 -0.04 -0.07 -0.04 1.67 1.51 2jmvA3 ARG 19 HD2 0.02 0.06 -0.06 -0.04 3.22 3.20 2jmvA3 ARG 19 HD3 -0.01 -0.06 -0.10 -0.04 3.22 3.00 2jmvA3 CYS 20 H 0.12 0.02 -0.05 -0.55 8.50 8.04 2jmvA3 CYS 20 HA 0.43 -0.09 0.32 -0.75 4.58 4.48 2jmvA3 CYS 20 HB2 0.20 -0.08 0.03 -0.04 2.97 3.08 2jmvA3 CYS 20 HB3 0.10 0.01 -0.01 -0.04 2.97 3.03 2jmvA3 SER 21 H 0.30 0.14 0.23 -0.55 8.46 8.59 2jmvA3 SER 21 HA 0.09 0.19 0.88 -0.75 4.49 4.90 2jmvA3 SER 21 HB2 0.26 0.36 -0.07 -0.04 3.95 4.45 2jmvA3 SER 21 HB3 0.76 -0.20 -0.22 -0.04 3.93 4.23 2jmvA3 ASN 22 H -0.76 0.23 -0.15 -0.55 8.53 7.30 2jmvA3 ASN 22 HA -0.25 0.08 0.57 -0.75 4.76 4.41 2jmvA3 ASN 22 HB2 -1.05 0.02 -0.41 -0.04 2.88 1.40 2jmvA3 ASN 22 HB3 -1.54 0.16 -0.15 -0.04 2.79 1.22 2jmvA3 ASN 22 HD21 -0.03 0.03 0.26 -0.04 7.03 7.24 2jmvA3 ASN 22 HD22 0.30 -0.04 0.11 -0.04 7.74 8.07 2jmvA3 ASN 23 H -0.09 0.46 0.19 -0.55 8.53 8.55 2jmvA3 ASN 23 HA -0.07 -0.23 -1.41 -0.75 4.76 2.30 2jmvA3 ASN 23 HB2 -0.21 -0.18 -0.17 -0.04 2.88 2.28 2jmvA3 ASN 23 HB3 -0.07 0.00 -0.20 -0.04 2.79 2.48 2jmvA3 ASN 23 HD21 0.17 0.35 0.06 -0.04 7.03 7.58 2jmvA3 ASN 23 HD22 -0.46 0.01 -0.09 -0.04 7.74 7.16 2jmvA3 LYS 24 H -0.13 0.17 -0.24 -0.55 8.42 7.66 2jmvA3 LYS 24 HA -0.08 0.14 0.07 -0.75 4.32 3.69 2jmvA3 LYS 24 HB2 -0.10 0.19 0.01 -0.04 1.87 1.94 2jmvA3 LYS 24 HB3 -0.07 0.05 0.02 -0.04 1.79 1.76 2jmvA3 LYS 24 HG2 -0.06 0.14 -0.23 -0.04 1.46 1.27 2jmvA3 LYS 24 HG3 -0.08 -0.24 -0.97 -0.04 1.46 0.13 2jmvA3 LYS 24 HD2 -0.06 -0.17 -0.69 -0.04 1.69 0.74 2jmvA3 LYS 24 HD3 -0.06 0.07 -0.31 -0.04 1.68 1.34 2jmvA3 LYS 24 HE2 -0.04 -0.07 0.04 -0.04 2.99 2.88 2jmvA3 LYS 24 HE3 -0.04 0.28 0.06 -0.04 2.99 3.25 2jmvA3 GLN 25 H -0.24 -0.04 -1.40 -0.55 8.47 6.24 2jmvA3 GLN 25 HA -0.24 -0.17 0.02 -0.75 4.36 3.22 2jmvA3 GLN 25 HB2 -0.04 0.34 0.39 -0.04 2.15 2.81 2jmvA3 GLN 25 HB3 0.00 -0.12 -0.33 -0.04 2.02 1.54 2jmvA3 GLN 25 HG2 0.01 0.34 -0.16 -0.04 2.40 2.55 2jmvA3 GLN 25 HG3 -0.05 -0.16 -0.41 -0.04 2.39 1.72 2jmvA3 GLN 25 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 2jmvA3 GLN 25 HE22 -0.00 -0.06 -0.07 -0.04 7.69 7.51 2jmvA3 CYS 26 H -0.26 0.17 -0.52 -0.55 8.50 7.35 2jmvA3 CYS 26 HA -0.26 0.12 1.00 -0.75 4.58 4.69 2jmvA3 CYS 26 HB2 -0.10 0.05 -0.05 -0.04 2.97 2.83 2jmvA3 CYS 26 HB3 0.01 -0.06 0.12 -0.04 2.97 3.00 2jmvA3 ASP 27 H 0.02 0.21 0.04 -0.55 8.40 8.13 2jmvA3 ASP 27 HA -0.06 0.24 0.42 -0.75 4.63 4.47 2jmvA3 ASP 27 HB2 0.28 0.28 -0.05 -0.04 2.71 3.17 2jmvA3 ASP 27 HB3 0.69 -0.13 -0.20 -0.04 2.70 3.01 2jmvA3 GLY 28 H 0.08 -0.08 0.39 -0.55 8.43 8.28 2jmvA3 GLY 28 HA2 0.18 0.10 0.51 -0.51 4.01 4.29 2jmvA3 GLY 28 HA3 0.11 0.31 0.85 -0.51 4.01 4.76 2jmvA3 ALA 29 H 0.03 -0.31 0.43 -0.55 8.40 8.00 2jmvA3 ALA 29 HA 0.03 0.43 -0.03 -0.75 4.34 4.01 2jmvA3 ALA 29 HB3 0.02 -0.10 0.12 -0.04 1.41 1.40 2jmvA3 ARG 30 H -0.03 -0.13 0.02 -0.55 8.46 7.76 2jmvA3 ARG 30 HA -0.03 -0.20 0.36 -0.75 4.34 3.71 2jmvA3 ARG 30 HB2 -0.09 0.08 -0.08 -0.04 1.90 1.76 2jmvA3 ARG 30 HB3 -0.07 -0.17 -0.32 -0.04 1.80 1.21 2jmvA3 ARG 30 HG2 -0.08 0.02 -0.47 -0.04 1.67 1.10 2jmvA3 ARG 30 HG3 -0.06 -0.23 -0.49 -0.04 1.67 0.85 2jmvA3 ARG 30 HD2 -0.07 -0.15 -0.61 -0.04 3.22 2.35 2jmvA3 ARG 30 HD3 -0.11 -0.08 -0.23 -0.04 3.22 2.76 2jmvA3 THR 31 H -0.04 0.87 0.49 -0.55 8.28 9.05 2jmvA3 THR 31 HA -0.01 0.58 0.52 -0.75 4.39 4.73 2jmvA3 THR 31 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 2jmvA3 THR 31 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 2jmvA3 CYS 32 H -0.14 0.29 -1.43 -0.55 8.50 6.67 2jmvA3 CYS 32 HA -0.12 0.10 0.70 -0.75 4.58 4.50 2jmvA3 CYS 32 HB2 -0.42 0.15 -0.39 -0.04 2.97 2.26 2jmvA3 CYS 32 HB3 -0.36 0.07 0.02 -0.04 2.97 2.66 2jmvA3 SER 33 H -0.14 0.23 0.08 -0.55 8.46 8.08 2jmvA3 SER 33 HA -0.07 0.25 0.61 -0.75 4.49 4.53 2jmvA3 SER 33 HB2 -0.06 0.06 0.07 -0.04 3.95 3.98 2jmvA3 SER 33 HB3 -0.08 -0.00 0.11 -0.04 3.93 3.92 2jmvA3 SER 34 H -0.14 -0.35 -0.81 -0.55 8.46 6.62 2jmvA3 SER 34 HA -0.07 0.25 0.51 -0.75 4.49 4.42 2jmvA3 SER 34 HB2 -0.10 0.10 -0.10 -0.04 3.95 3.80 2jmvA3 SER 34 HB3 -0.18 -0.14 0.02 -0.04 3.93 3.59 2jmvA3 SER 35 H -0.10 1.04 -0.53 -0.55 8.46 8.33 2jmvA3 SER 35 HA -0.06 0.12 0.21 -0.75 4.49 4.01 2jmvA3 SER 35 HB2 -0.05 0.23 0.13 -0.04 3.95 4.23 2jmvA3 SER 35 HB3 -0.03 0.05 0.14 -0.04 3.93 4.05 2jmvA3 GLY 36 H -0.19 -0.21 -1.63 -0.55 8.43 5.85 2jmvA3 GLY 36 HA2 -0.12 0.23 0.39 -0.51 4.01 3.99 2jmvA3 GLY 36 HA3 -0.64 -0.01 0.29 -0.51 4.01 3.13 2jmvA3 PHE 37 H -0.52 -0.05 -0.12 -0.55 8.34 7.09 2jmvA3 PHE 37 HA -0.11 0.19 -0.07 -0.75 4.62 3.88 2jmvA3 PHE 37 HB2 -0.23 -0.02 0.03 -0.04 3.15 2.89 2jmvA3 PHE 37 HB3 -0.15 0.51 0.17 -0.04 3.06 3.54 2jmvA3 PHE 37 HD2 -0.14 0.12 -0.05 -0.04 7.28 7.17 2jmvA3 PHE 37 HE2 -0.05 0.03 -0.01 -0.04 7.38 7.32 2jmvA3 PHE 37 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 2jmvA3 CYS 38 H -0.09 0.53 -1.12 -0.55 8.50 7.27 2jmvA3 CYS 38 HA -0.10 -0.33 0.39 -0.75 4.58 3.79 2jmvA3 CYS 38 HB2 -0.10 0.08 0.23 -0.04 2.97 3.13 2jmvA3 CYS 38 HB3 -0.15 0.15 -0.11 -0.04 2.97 2.81 2jmvA3 GLN 39 H -0.07 0.19 0.22 -0.55 8.47 8.26 2jmvA3 GLN 39 HA -0.06 0.07 0.48 -0.75 4.36 4.10 2jmvA3 GLN 39 HB2 -0.05 0.05 0.04 -0.04 2.15 2.15 2jmvA3 GLN 39 HB3 -0.07 -0.26 -0.63 -0.04 2.02 1.01 2jmvA3 GLN 39 HG2 -0.06 -0.01 -0.30 -0.04 2.40 2.00 2jmvA3 GLN 39 HG3 -0.06 0.10 -0.35 -0.04 2.39 2.04 2jmvA3 GLN 39 HE21 -0.04 -0.04 0.07 -0.04 6.97 6.92 2jmvA3 GLN 39 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.62 2jmvA3 GLY 40 H -0.04 0.21 0.08 -0.55 8.43 8.13 2jmvA3 GLY 40 HA2 -0.03 0.07 0.27 -0.51 4.01 3.80 2jmvA3 GLY 40 HA3 -0.03 0.12 0.90 -0.51 4.01 4.49 2jmvA3 THR 41 H -0.03 0.23 -0.00 -0.55 8.28 7.92 2jmvA3 THR 41 HA -0.04 0.18 0.57 -0.75 4.39 4.34 2jmvA3 THR 41 HB -0.02 0.02 -0.32 -0.04 4.32 3.96 2jmvA3 THR 41 HG23 -0.01 -0.02 -0.27 -0.04 1.22 0.88 2jmvA3 SER 42 H -0.06 0.27 -0.11 -0.55 8.46 8.02 2jmvA3 SER 42 HA -0.01 -0.16 0.36 -0.75 4.49 3.92 2jmvA3 SER 42 HB2 -0.09 0.13 0.08 -0.04 3.95 4.03 2jmvA3 SER 42 HB3 -0.04 -0.19 -0.13 -0.04 3.93 3.53 2jmvA3 ARG 43 H 0.01 0.33 -0.28 -0.55 8.46 7.96 2jmvA3 ARG 43 HA 0.01 0.01 0.25 -0.75 4.34 3.85 2jmvA3 ARG 43 HB2 0.04 -0.04 0.17 -0.04 1.90 2.02 2jmvA3 ARG 43 HB3 0.05 0.10 0.06 -0.04 1.80 1.96 2jmvA3 ARG 43 HG2 0.09 -0.33 0.20 -0.04 1.67 1.59 2jmvA3 ARG 43 HG3 0.04 -0.13 -0.64 -0.04 1.67 0.91 2jmvA3 ARG 43 HD2 0.03 0.18 0.16 -0.04 3.22 3.55 2jmvA3 ARG 43 HD3 0.06 -0.03 0.20 -0.04 3.22 3.42 2jmvA3 LYS 44 H -0.02 -0.01 -0.33 -0.55 8.42 7.51 2jmvA3 LYS 44 HA -0.05 0.14 0.30 -0.75 4.32 3.96 2jmvA3 LYS 44 HB2 -0.03 -0.01 0.02 -0.04 1.87 1.81 2jmvA3 LYS 44 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.78 2jmvA3 LYS 44 HG2 -0.01 -0.05 -0.31 -0.04 1.46 1.05 2jmvA3 LYS 44 HG3 -0.03 0.06 -0.25 -0.04 1.46 1.20 2jmvA3 LYS 44 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.56 2jmvA3 LYS 44 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 2jmvA3 LYS 44 HE2 -0.01 0.00 -0.15 -0.04 2.99 2.79 2jmvA3 LYS 44 HE3 -0.01 0.04 -0.09 -0.04 2.99 2.89 2jmvA3 PRO 45 HA 0.02 0.01 0.51 -0.51 4.44 4.47 2jmvA3 PRO 45 HB2 0.02 0.00 0.00 -0.04 2.28 2.26 2jmvA3 PRO 45 HB3 0.04 -0.37 0.02 -0.04 2.02 1.68 2jmvA3 PRO 45 HG2 0.01 -0.03 -0.03 -0.04 2.03 1.94 2jmvA3 PRO 45 HG3 0.02 0.34 0.14 -0.04 2.03 2.49 2jmvA3 PRO 45 HD2 -0.05 -0.07 0.14 -0.04 3.68 3.65 2jmvA3 PRO 45 HD3 -0.06 0.32 0.12 -0.04 3.65 3.99 2jmvA3 ASP 46 H 0.01 0.93 1.38 -0.55 8.40 10.17 2jmvA3 ASP 46 HA 0.00 0.06 0.29 -0.75 4.63 4.23 2jmvA3 ASP 46 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.71 2jmvA3 ASP 46 HB3 0.00 -0.10 0.10 -0.04 2.70 2.66 2jmvA3 PRO 47 HA 0.01 0.05 0.20 -0.51 4.44 4.19 2jmvA3 PRO 47 HB2 0.01 0.02 0.16 -0.04 2.28 2.42 2jmvA3 PRO 47 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2jmvA3 PRO 47 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2jmvA3 PRO 47 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2jmvA3 PRO 47 HD2 0.00 0.08 0.08 -0.04 3.68 3.81 2jmvA3 PRO 47 HD3 0.01 0.13 0.14 -0.04 3.65 3.88 2jmvA3 GLY 48 H 0.01 1.07 0.18 -0.55 8.43 9.14 2jmvA3 GLY 48 HA2 0.00 0.13 0.70 -0.51 4.01 4.34 2jmvA3 GLY 48 HA3 0.01 -0.04 0.22 -0.51 4.01 3.69 2jmvA3 PRO 49 HA 0.00 0.11 0.34 -0.51 4.44 4.38 2jmvA3 PRO 49 HB2 0.03 -0.25 -0.02 -0.04 2.28 1.99 2jmvA3 PRO 49 HB3 0.02 0.13 -0.01 -0.04 2.02 2.11 2jmvA3 PRO 49 HG2 0.02 -0.01 0.12 -0.04 2.03 2.13 2jmvA3 PRO 49 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2jmvA3 PRO 49 HD2 0.01 0.21 0.18 -0.04 3.68 4.04 2jmvA3 PRO 49 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 2jmvA3 LYS 50 H 0.02 0.09 -0.03 -0.55 8.42 7.95 2jmvA3 LYS 50 HA 0.03 0.02 0.22 -0.75 4.32 3.84 2jmvA3 LYS 50 HB2 0.01 0.33 -0.54 -0.04 1.87 1.63 2jmvA3 LYS 50 HB3 0.01 -0.01 0.22 -0.04 1.79 1.97 2jmvA3 LYS 50 HG2 0.02 -0.02 -0.18 -0.04 1.46 1.24 2jmvA3 LYS 50 HG3 0.01 0.04 -0.14 -0.04 1.46 1.33 2jmvA3 LYS 50 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 2jmvA3 LYS 50 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 2jmvA3 LYS 50 HE2 0.03 -0.10 -0.00 -0.04 2.99 2.88 2jmvA3 LYS 50 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 2jmvA3 GLY 51 H 0.04 0.04 -0.27 -0.55 8.43 7.69 2jmvA3 GLY 51 HA2 0.06 -0.29 0.21 -0.51 4.01 3.49 2jmvA3 GLY 51 HA3 0.02 0.41 0.64 -0.51 4.01 4.56 2jmvA3 PRO 52 HA -0.15 0.40 -0.39 -0.51 4.44 3.79 2jmvA3 PRO 52 HB2 -0.01 -0.11 -0.03 -0.04 2.28 2.09 2jmvA3 PRO 52 HB3 -0.06 0.08 0.04 -0.04 2.02 2.03 2jmvA3 PRO 52 HG2 -0.02 0.17 0.02 -0.04 2.03 2.16 2jmvA3 PRO 52 HG3 -0.06 0.07 -0.02 -0.04 2.03 1.99 2jmvA3 PRO 52 HD2 -0.00 0.16 -0.91 -0.04 3.68 2.89 2jmvA3 PRO 52 HD3 -0.03 0.18 -0.13 -0.04 3.65 3.63 2jmvA3 THR 53 H 0.08 2.25 0.99 -0.55 8.28 11.05 2jmvA3 THR 53 HA 0.14 0.20 0.38 -0.75 4.39 4.36 2jmvA3 THR 53 HB 0.09 -0.17 -0.02 -0.04 4.32 4.19 2jmvA3 THR 53 HG23 0.05 0.00 -0.36 -0.04 1.22 0.88 2jmvA3 TYR 54 H 0.19 0.20 0.11 -0.55 8.29 8.24 2jmvA3 TYR 54 HA 0.12 -0.35 0.44 -0.75 4.56 4.02 2jmvA3 TYR 54 HB2 0.10 -0.11 0.23 -0.04 3.06 3.23 2jmvA3 TYR 54 HB3 0.15 -0.01 -0.64 -0.04 2.98 2.43 2jmvA3 TYR 54 HD2 0.06 -0.09 -0.14 -0.04 7.15 6.95 2jmvA3 TYR 54 HE2 -0.04 0.07 -0.09 -0.04 6.85 6.75 2jmvA3 CYS 55 H -0.11 -0.41 -0.25 -0.55 8.50 7.18 2jmvA3 CYS 55 HA -0.42 0.31 1.04 -0.75 4.58 4.75 2jmvA3 CYS 55 HB2 0.06 -0.14 -0.23 -0.04 2.97 2.62 2jmvA3 CYS 55 HB3 0.07 0.10 -0.06 -0.04 2.97 3.04 2jmvA3 TRP 56 H 0.04 -0.40 0.11 -0.55 7.97 7.17 2jmvA3 TRP 56 HA -0.13 0.32 0.62 -0.75 4.62 4.68 2jmvA3 TRP 56 HB2 -0.08 0.40 0.01 -0.04 3.23 3.52 2jmvA3 TRP 56 HB3 -0.04 -0.37 -0.36 -0.04 3.23 2.42 2jmvA3 TRP 56 HD1 -0.04 -0.27 -0.22 -0.04 7.22 6.65 2jmvA3 TRP 56 HE1 -0.04 0.57 -0.03 -0.04 10.20 10.66 2jmvA3 TRP 56 HE3 -0.09 0.16 0.07 -0.04 7.59 7.70 2jmvA3 TRP 56 HZ2 -0.04 -0.18 0.17 -0.04 7.44 7.35 2jmvA3 TRP 56 HZ3 -0.06 0.00 0.02 -0.04 7.13 7.05 2jmvA3 TRP 56 HH2 -0.04 -0.00 0.04 -0.04 7.19 7.15 2jmvA3 ASP 57 H -0.22 -0.17 0.07 -0.55 8.40 7.53 2jmvA3 ASP 57 HA -0.00 -0.02 0.28 -0.75 4.63 4.13 2jmvA3 ASP 57 HB2 -0.34 0.09 -0.41 -0.04 2.71 2.00 2jmvA3 ASP 57 HB3 -0.19 -0.00 0.16 -0.04 2.70 2.63 2jmvA3 GLU 58 H -0.21 -0.07 0.00 -0.55 8.60 7.77 2jmvA3 GLU 58 HA 0.02 0.07 0.52 -0.75 4.29 4.15 2jmvA3 GLU 58 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.09 2jmvA3 GLU 58 HB3 -0.19 0.34 0.03 -0.04 1.99 2.13 2jmvA3 GLU 58 HG2 -1.29 -0.16 -0.41 -0.04 2.34 0.44 2jmvA3 GLU 58 HG3 -0.55 -0.06 0.14 -0.04 2.34 1.83 2jmvA3 ALA 59 H 0.19 -0.02 0.17 -0.55 8.40 8.19 2jmvA3 ALA 59 HA 0.30 0.14 0.85 -0.75 4.34 4.88 2jmvA3 ALA 59 HB3 0.12 -0.00 -0.12 -0.04 1.41 1.37 2jmvA3 LYS 60 H 0.09 0.11 0.12 -0.55 8.42 8.18 2jmvA3 LYS 60 HA 0.04 0.16 0.95 -0.75 4.32 4.71 2jmvA3 LYS 60 HB2 0.04 0.20 0.24 -0.04 1.87 2.31 2jmvA3 LYS 60 HB3 0.05 -0.21 0.03 -0.04 1.79 1.63 2jmvA3 LYS 60 HG2 0.07 -0.22 0.04 -0.04 1.46 1.31 2jmvA3 LYS 60 HG3 0.05 0.12 -0.10 -0.04 1.46 1.49 2jmvA3 LYS 60 HD2 0.05 0.14 -0.27 -0.04 1.69 1.58 2jmvA3 LYS 60 HD3 0.06 -0.10 -0.22 -0.04 1.68 1.38 2jmvA3 LYS 60 HE2 0.04 0.06 -0.00 -0.04 2.99 3.05 2jmvA3 LYS 60 HE3 0.04 0.06 -0.02 -0.04 2.99 3.02 2jmvA3 ASN 61 H 0.06 -0.04 -0.40 -0.55 8.53 7.60 2jmvA3 ASN 61 HA 0.03 0.28 0.77 -0.75 4.76 5.09 2jmvA3 ASN 61 HB2 0.04 -0.09 0.07 -0.04 2.88 2.86 2jmvA3 ASN 61 HB3 0.03 -0.11 -0.02 -0.04 2.79 2.65 2jmvA3 ASN 61 HD21 0.03 -0.08 -0.09 -0.04 7.03 6.85 2jmvA3 ASN 61 HD22 0.02 0.05 0.00 -0.04 7.74 7.77 2jmvA3 PRO 62 HA 0.01 0.18 0.49 -0.51 4.44 4.62 2jmvA3 PRO 62 HB2 0.01 0.04 -0.01 -0.04 2.28 2.29 2jmvA3 PRO 62 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2jmvA3 PRO 62 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 2jmvA3 PRO 62 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 2jmvA3 PRO 62 HD2 0.02 0.11 0.12 -0.04 3.68 3.89 2jmvA3 PRO 62 HD3 0.02 0.10 0.26 -0.04 3.65 3.98 2jmvA3 GLY 63 H 0.02 -0.02 -0.31 -0.55 8.43 7.58 2jmvA3 GLY 63 HA2 0.01 0.17 0.35 -0.51 4.01 4.03 2jmvA3 GLY 63 HA3 0.01 0.04 0.33 -0.51 4.01 3.87 2jmvA3 GLY 64 H 0.03 0.12 -0.13 -0.55 8.43 7.91 2jmvA3 GLY 64 HA2 0.03 0.15 0.56 -0.51 4.01 4.23 2jmvA3 GLY 64 HA3 0.03 -0.03 0.29 -0.51 4.01 3.78 2jmvA3 PRO 65 HA 0.15 0.14 0.34 -0.51 4.44 4.56 2jmvA3 PRO 65 HB2 0.16 -0.27 -0.16 -0.04 2.28 1.96 2jmvA3 PRO 65 HB3 0.17 0.25 -0.01 -0.04 2.02 2.39 2jmvA3 PRO 65 HG2 0.06 -0.07 -0.02 -0.04 2.03 1.96 2jmvA3 PRO 65 HG3 0.05 0.15 0.03 -0.04 2.03 2.22 2jmvA3 PRO 65 HD2 0.06 -0.01 0.06 -0.04 3.68 3.75 2jmvA3 PRO 65 HD3 0.04 0.16 0.13 -0.04 3.65 3.94 2jmvA3 ASN 66 H 0.59 0.22 0.28 -0.55 8.53 9.07 2jmvA3 ASN 66 HA 0.03 0.04 0.41 -0.75 4.76 4.49 2jmvA3 ASN 66 HB2 -0.14 -0.08 0.22 -0.04 2.88 2.84 2jmvA3 ASN 66 HB3 -0.51 0.17 0.00 -0.04 2.79 2.41 2jmvA3 ASN 66 HD21 -0.21 0.10 0.19 -0.04 7.03 7.06 2jmvA3 ASN 66 HD22 -0.40 -0.11 0.11 -0.04 7.74 7.30 2jmvA3 ARG 67 H 0.10 -0.37 -1.21 -0.55 8.46 6.43 2jmvA3 ARG 67 HA 0.02 -0.12 0.22 -0.75 4.34 3.71 2jmvA3 ARG 67 HB2 -0.03 0.31 -0.02 -0.04 1.90 2.12 2jmvA3 ARG 67 HB3 -0.02 -0.02 -0.10 -0.04 1.80 1.62 2jmvA3 ARG 67 HG2 0.03 0.08 -0.29 -0.04 1.67 1.45 2jmvA3 ARG 67 HG3 0.01 0.02 -0.23 -0.04 1.67 1.43 2jmvA3 ARG 67 HD2 0.01 0.19 -0.16 -0.04 3.22 3.23 2jmvA3 ARG 67 HD3 0.02 -0.39 -0.67 -0.04 3.22 2.13 2jmvA3 CYS 68 H -0.01 0.22 0.05 -0.55 8.50 8.21 2jmvA3 CYS 68 HA -0.08 0.23 0.49 -0.75 4.58 4.45 2jmvA3 CYS 68 HB2 -0.17 -0.29 -0.18 -0.04 2.97 2.29 2jmvA3 CYS 68 HB3 -0.21 0.35 -0.48 -0.04 2.97 2.60 2jmvA3 SER 69 H 0.01 0.04 -0.03 -0.55 8.46 7.93 2jmvA3 SER 69 HA 0.03 0.00 0.43 -0.75 4.49 4.20 2jmvA3 SER 69 HB2 0.02 0.01 0.00 -0.04 3.95 3.94 2jmvA3 SER 69 HB3 0.01 0.02 -0.43 -0.04 3.93 3.49 2jmvA3 ASN 70 H 0.01 0.28 -0.78 -0.55 8.53 7.48 2jmvA3 ASN 70 HA 0.04 0.26 0.89 -0.75 4.76 5.20 2jmvA3 ASN 70 HB2 0.03 0.05 -0.05 -0.04 2.88 2.87 2jmvA3 ASN 70 HB3 0.03 0.01 -0.01 -0.04 2.79 2.79 2jmvA3 ASN 70 HD21 0.02 0.03 -0.04 -0.04 7.03 7.01 2jmvA3 ASN 70 HD22 0.02 0.01 -0.10 -0.04 7.74 7.62 2jmvA3 SER 71 H 0.03 0.05 -0.17 -0.55 8.46 7.83 2jmvA3 SER 71 HA 0.33 -0.28 0.25 -0.75 4.49 4.04 2jmvA3 SER 71 HB2 0.17 -0.05 0.34 -0.04 3.95 4.37 2jmvA3 SER 71 HB3 0.11 0.08 -0.23 -0.04 3.93 3.86 2jmvA3 LYS 72 H -0.52 -0.19 0.08 -0.55 8.42 7.24 2jmvA3 LYS 72 HA -0.07 0.07 0.35 -0.75 4.32 3.92 2jmvA3 LYS 72 HB2 -0.09 0.09 0.31 -0.04 1.87 2.13 2jmvA3 LYS 72 HB3 -0.01 0.32 0.51 -0.04 1.79 2.57 2jmvA3 LYS 72 HG2 -0.05 -0.24 -0.56 -0.04 1.46 0.57 2jmvA3 LYS 72 HG3 -0.17 -0.04 -0.33 -0.04 1.46 0.87 2jmvA3 LYS 72 HD2 -0.09 0.25 0.02 -0.04 1.69 1.83 2jmvA3 LYS 72 HD3 -0.05 0.05 0.07 -0.04 1.68 1.71 2jmvA3 LYS 72 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2jmvA3 LYS 72 HE3 -0.04 0.09 0.03 -0.04 2.99 3.04 2jmvA3 GLN 73 H -1.22 -0.31 0.17 -0.55 8.47 6.56 2jmvA3 GLN 73 HA -0.58 0.11 0.35 -0.75 4.36 3.49 2jmvA3 GLN 73 HB2 -0.29 0.04 -0.33 -0.04 2.15 1.53 2jmvA3 GLN 73 HB3 -0.37 -0.12 -0.04 -0.04 2.02 1.45 2jmvA3 GLN 73 HG2 -0.29 -0.06 0.20 -0.04 2.40 2.21 2jmvA3 GLN 73 HG3 -0.26 0.32 0.03 -0.04 2.39 2.44 2jmvA3 GLN 73 HE21 -1.38 0.06 0.12 -0.04 6.97 5.73 2jmvA3 GLN 73 HE22 -0.84 -0.13 0.09 -0.04 7.69 6.77 2jmvA3 CYS 74 H -1.22 0.09 0.10 -0.55 8.50 6.92 2jmvA3 CYS 74 HA 0.07 0.18 0.69 -0.75 4.58 4.76 2jmvA3 CYS 74 HB2 0.30 0.08 -0.21 -0.04 2.97 3.11 2jmvA3 CYS 74 HB3 0.15 -0.04 -0.24 -0.04 2.97 2.80 2jmvA3 ASP 75 H 0.25 0.09 0.02 -0.55 8.40 8.20 2jmvA3 ASP 75 HA 0.25 0.50 1.30 -0.75 4.63 5.92 2jmvA3 ASP 75 HB2 0.21 -0.01 -0.19 -0.04 2.71 2.68 2jmvA3 ASP 75 HB3 0.19 0.04 0.09 -0.04 2.70 2.98 2jmvA3 GLY 76 H 0.18 -0.00 0.19 -0.55 8.43 8.24 2jmvA3 GLY 76 HA2 0.14 0.37 0.68 -0.51 4.01 4.68 2jmvA3 GLY 76 HA3 0.14 -0.08 0.24 -0.51 4.01 3.81 2jmvA3 ALA 77 H 0.15 -0.09 0.10 -0.55 8.40 8.01 2jmvA3 ALA 77 HA 0.07 0.33 0.90 -0.75 4.34 4.88 2jmvA3 ALA 77 HB3 0.08 -0.09 0.17 -0.04 1.41 1.53 2jmvA3 ARG 78 H 0.11 0.18 -0.21 -0.55 8.46 7.99 2jmvA3 ARG 78 HA 0.08 0.14 1.00 -0.75 4.34 4.81 2jmvA3 ARG 78 HB2 0.17 0.25 0.06 -0.04 1.90 2.34 2jmvA3 ARG 78 HB3 0.12 -0.37 0.09 -0.04 1.80 1.60 2jmvA3 ARG 78 HG2 0.10 0.11 -0.48 -0.04 1.67 1.36 2jmvA3 ARG 78 HG3 0.14 -0.31 -0.29 -0.04 1.67 1.16 2jmvA3 ARG 78 HD2 0.12 0.28 -0.27 -0.04 3.22 3.31 2jmvA3 ARG 78 HD3 0.16 -0.18 -0.02 -0.04 3.22 3.14 2jmvA3 THR 79 H 0.08 -0.35 -0.12 -0.55 8.28 7.34 2jmvA3 THR 79 HA 0.06 -0.04 0.60 -0.75 4.39 4.26 2jmvA3 THR 79 HB 0.04 0.14 -0.08 -0.04 4.32 4.38 2jmvA3 THR 79 HG23 0.02 -0.05 -0.31 -0.04 1.22 0.84 2jmvA3 CYS 80 H 0.14 -0.59 -0.40 -0.55 8.50 7.11 2jmvA3 CYS 80 HA 0.10 0.42 0.36 -0.75 4.58 4.71 2jmvA3 CYS 80 HB2 0.20 -0.09 -0.02 -0.04 2.97 3.02 2jmvA3 CYS 80 HB3 0.11 0.60 0.08 -0.04 2.97 3.72 2jmvA3 SER 81 H 0.06 0.05 -0.55 -0.55 8.46 7.48 2jmvA3 SER 81 HA 0.04 -0.04 0.45 -0.75 4.49 4.19 2jmvA3 SER 81 HB2 0.03 -0.04 0.18 -0.04 3.95 4.09 2jmvA3 SER 81 HB3 0.04 0.10 -0.35 -0.04 3.93 3.69 2jmvA3 SER 82 H 0.05 -0.40 -1.69 -0.55 8.46 5.87 2jmvA3 SER 82 HA 0.03 0.03 0.11 -0.75 4.49 3.90 2jmvA3 SER 82 HB2 0.02 0.12 0.40 -0.04 3.95 4.45 2jmvA3 SER 82 HB3 0.02 0.01 -0.40 -0.04 3.93 3.52 2jmvA3 SER 83 H 0.05 -0.01 -0.24 -0.55 8.46 7.72 2jmvA3 SER 83 HA -0.00 0.30 0.76 -0.75 4.49 4.79 2jmvA3 SER 83 HB2 0.05 0.13 0.06 -0.04 3.95 4.15 2jmvA3 SER 83 HB3 0.04 -0.04 0.10 -0.04 3.93 3.99 2jmvA3 GLY 84 H 0.02 -0.03 -0.40 -0.55 8.43 7.48 2jmvA3 GLY 84 HA2 -0.00 0.28 0.36 -0.51 4.01 4.14 2jmvA3 GLY 84 HA3 -0.11 0.23 0.56 -0.51 4.01 4.18 2jmvA3 PHE 85 H 0.16 -0.90 -0.15 -0.55 8.34 6.89 2jmvA3 PHE 85 HA 0.05 0.35 0.62 -0.75 4.62 4.89 2jmvA3 PHE 85 HB2 0.02 0.17 -0.35 -0.04 3.15 2.95 2jmvA3 PHE 85 HB3 0.03 -0.12 -0.01 -0.04 3.06 2.91 2jmvA3 PHE 85 HD2 0.03 -0.06 -0.12 -0.04 7.28 7.09 2jmvA3 PHE 85 HE2 0.03 0.18 -0.08 -0.04 7.38 7.47 2jmvA3 PHE 85 HZ 0.06 0.08 -0.04 -0.04 7.32 7.38 2jmvA3 CYS 86 H 0.19 0.31 0.01 -0.55 8.50 8.47 2jmvA3 CYS 86 HA 0.13 0.03 0.91 -0.75 4.58 4.89 2jmvA3 CYS 86 HB2 0.08 0.15 -0.10 -0.04 2.97 3.06 2jmvA3 CYS 86 HB3 0.10 -0.05 -0.17 -0.04 2.97 2.81 2jmvA3 GLN 87 H 0.09 0.10 0.01 -0.55 8.47 8.12 2jmvA3 GLN 87 HA 0.05 0.19 0.35 -0.75 4.36 4.20 2jmvA3 GLN 87 HB2 0.05 0.28 0.34 -0.04 2.15 2.78 2jmvA3 GLN 87 HB3 0.06 -0.62 -1.02 -0.04 2.02 0.40 2jmvA3 GLN 87 HG2 0.04 0.09 -0.12 -0.04 2.40 2.36 2jmvA3 GLN 87 HG3 0.04 0.18 -0.03 -0.04 2.39 2.54 2jmvA3 GLN 87 HE21 0.03 0.09 -0.16 -0.04 6.97 6.89 2jmvA3 GLN 87 HE22 0.03 -0.00 -0.14 -0.04 7.69 7.54 2jmvA3 GLY 88 H 0.07 -0.72 0.08 -0.55 8.43 7.31 2jmvA3 GLY 88 HA2 0.04 0.24 0.39 -0.51 4.01 4.17 2jmvA3 GLY 88 HA3 0.05 0.06 0.51 -0.51 4.01 4.12 2jmvA3 THR 89 H 0.06 0.38 0.14 -0.55 8.28 8.32 2jmvA3 THR 89 HA 0.05 0.21 0.81 -0.75 4.39 4.70 2jmvA3 THR 89 HB 0.04 -0.02 -0.08 -0.04 4.32 4.22 2jmvA3 THR 89 HG23 0.04 0.07 -0.28 -0.04 1.22 1.01 2jmvA3 ALA 90 H 0.08 0.17 -0.02 -0.55 8.40 8.08 2jmvA3 ALA 90 HA 0.17 -0.17 0.57 -0.75 4.34 4.16 2jmvA3 ALA 90 HB3 0.23 -0.01 0.12 -0.04 1.41 1.71 2jmvA3 GLY 91 H 0.17 0.42 0.56 -0.55 8.43 9.03 2jmvA3 GLY 91 HA2 0.01 0.14 0.47 -0.51 4.01 4.13 2jmvA3 GLY 91 HA3 0.01 -0.09 0.04 -0.51 4.01 3.46 2jmvA3 HIS 92 H 0.21 1.15 0.22 -0.55 8.41 9.45 2jmvA3 HIS 92 HA 0.16 -0.20 0.00 -0.75 4.63 3.84 2jmvA3 HIS 92 HB2 0.15 0.04 -0.10 -0.04 3.26 3.31 2jmvA3 HIS 92 HB3 -0.00 -0.05 -0.37 -0.04 3.20 2.73 2jmvA3 HIS 92 HD2 0.01 -0.07 -0.21 -0.04 6.97 6.66 2jmvA3 HIS 92 HE1 -0.08 -0.03 0.03 -0.04 7.75 7.63 2jmvA3 ALA 93 H 0.08 0.47 0.19 -0.55 8.40 8.60 2jmvA3 ALA 93 HA -0.16 0.12 0.85 -0.75 4.34 4.39 2jmvA3 ALA 93 HB3 0.00 -0.02 0.28 -0.04 1.41 1.63 2jmvA3 ALA 94 H 0.05 0.31 -0.28 -0.55 8.40 7.93 2jmvA3 ALA 94 HA 0.15 0.04 0.05 -0.75 4.34 3.83 2jmvA3 ALA 94 HB3 0.18 0.02 0.02 -0.04 1.41 1.58